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 3ie1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRIVPFGAAR EVTGSAHLLL AGGRRVLLDC GMFQGKEEAR NHAPFGFDPK DATA SEQUENCE EVDAVLLTHA HLDHVGRLPK LFREGYRGPV YATRATVLLM EIVLEDALKV DATA SEQUENCE MDEPFFGPED VEEALGHLRP LEYGEWLRLG ALSLAFGQAG HLPGSAFVVA DATA SEQUENCE QGEGRTLVYS GDLGNREKDV LPDPSLPPLA DLVLAEGTYG DRPHRPYRET DATA SEQUENCE VREFLEILEK TLSQGGKVLI PTFAVERAQE ILYVLYTHGH RLPRAPIYLD DATA SEQUENCE SPMAGRVLSL YPRLVRYFSE EVQAHFLQGK NPFRPAGLEV VEHTEASKAL DATA SEQUENCE NRAPGPMVVL AGSGMLAGGR ILHHLKHGLS DPRNALVFVG YQPQGGLGAE DATA SEQUENCE IIARPPAVRI LGEEVPLRAS VHTLGGFSGA AGQDELLDWL QGEPRVVLVH DATA SEQUENCE GEEEKLLALG KLLALRGQEV SLARFGEGVP V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 R N 3.688 124.176 120.500 -0.019 0.000 2.626 2 R HA 0.759 5.098 4.340 -0.002 0.000 0.274 2 R C -2.118 174.162 176.300 -0.035 0.000 1.031 2 R CA -0.976 55.109 56.100 -0.025 0.000 0.898 2 R CB 2.131 32.417 30.300 -0.023 0.000 1.222 2 R HN 0.619 nan 8.270 nan 0.000 0.455 3 I N 2.223 122.766 120.570 -0.045 0.000 2.412 3 I HA 0.368 4.537 4.170 -0.002 0.000 0.296 3 I C -1.172 174.897 176.117 -0.080 0.000 0.987 3 I CA -1.004 60.261 61.300 -0.060 0.000 1.180 3 I CB 2.078 40.033 38.000 -0.074 0.000 1.340 3 I HN 0.519 nan 8.210 nan 0.000 0.455 4 V N 9.629 129.490 119.914 -0.088 0.000 2.378 4 V HA 0.458 4.577 4.120 -0.002 0.000 0.288 4 V C -2.324 173.580 176.094 -0.318 0.000 1.016 4 V CA -1.658 60.515 62.300 -0.211 0.000 0.840 4 V CB 1.414 33.122 31.823 -0.193 0.000 0.994 4 V HN 0.668 nan 8.190 nan 0.000 0.431 5 P HA 0.274 nan 4.420 nan 0.000 0.271 5 P C -0.558 176.228 177.300 -0.855 0.000 1.226 5 P CA 0.151 63.078 63.100 -0.287 0.000 0.765 5 P CB 0.212 31.841 31.700 -0.118 0.000 0.835 6 F N 2.647 122.383 119.950 -0.357 0.000 2.790 6 F HA 0.538 5.064 4.527 -0.002 0.000 0.371 6 F C 0.981 176.835 175.800 0.091 0.000 1.293 6 F CA 0.086 57.869 58.000 -0.360 0.000 1.205 6 F CB 0.747 39.775 39.000 0.046 0.000 1.047 6 F HN 0.443 nan 8.300 nan 0.000 0.510 7 G N -1.115 107.837 108.800 0.254 0.000 2.315 7 G HA2 0.467 4.426 3.960 -0.002 0.000 0.294 7 G HA3 0.467 4.426 3.960 -0.002 0.000 0.294 7 G C 0.142 175.197 174.900 0.259 0.000 1.300 7 G CA -0.041 45.276 45.100 0.362 0.000 0.843 7 G HN 0.642 nan 8.290 nan 0.000 0.527 8 A N -1.889 121.063 122.820 0.221 0.000 2.739 8 A HA 0.157 4.476 4.320 -0.002 0.000 0.295 8 A C 1.336 179.057 177.584 0.228 0.000 1.477 8 A CA 2.082 54.228 52.037 0.183 0.000 0.931 8 A CB -1.594 17.540 19.000 0.223 0.000 0.959 8 A HN 2.593 nan 8.150 nan 0.000 0.555 9 A N -0.526 122.463 122.820 0.281 0.000 2.376 9 A HA 0.573 4.891 4.320 -0.002 0.000 0.298 9 A C 1.228 178.905 177.584 0.156 0.000 1.271 9 A CA 0.483 52.658 52.037 0.230 0.000 0.926 9 A CB -0.280 18.912 19.000 0.321 0.000 1.141 9 A HN 1.152 nan 8.150 nan 0.000 0.539 10 R N 0.143 120.709 120.500 0.110 0.000 3.863 10 R HA -0.244 4.095 4.340 -0.002 0.000 0.313 10 R C 0.177 176.506 176.300 0.048 0.000 1.202 10 R CA 1.915 58.055 56.100 0.067 0.000 0.852 10 R CB -1.986 28.346 30.300 0.054 0.000 1.292 10 R HN 1.005 nan 8.270 nan 0.000 0.519 11 E N -1.518 118.717 120.200 0.058 0.000 2.296 11 E HA 0.538 4.887 4.350 -0.002 0.000 0.224 11 E C -0.377 176.201 176.600 -0.038 0.000 0.949 11 E CA -0.575 55.838 56.400 0.023 0.000 0.879 11 E CB 1.064 30.798 29.700 0.057 0.000 1.922 11 E HN 0.062 nan 8.360 nan 0.000 0.437 12 V N -1.810 118.041 119.914 -0.105 0.000 2.719 12 V HA 0.524 4.643 4.120 -0.002 0.000 0.330 12 V C -0.949 174.953 176.094 -0.321 0.000 1.224 12 V CA -0.017 62.057 62.300 -0.377 0.000 1.314 12 V CB -0.153 31.431 31.823 -0.399 0.000 1.416 12 V HN 0.726 nan 8.190 nan 0.000 0.651 13 T N -2.349 112.123 114.554 -0.138 0.000 2.853 13 T HA 0.681 5.030 4.350 -0.002 0.000 0.311 13 T C 0.691 175.142 174.700 -0.415 0.000 1.307 13 T CA -0.029 61.993 62.100 -0.130 0.000 1.019 13 T CB 1.261 70.205 68.868 0.127 0.000 1.264 13 T HN 1.683 nan 8.240 nan 0.000 0.497 14 G N 1.784 110.175 108.800 -0.682 0.000 2.341 14 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.292 14 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.292 14 G C 0.153 174.695 174.900 -0.596 0.000 1.021 14 G CA 0.139 44.617 45.100 -1.038 0.000 0.905 14 G HN 1.092 nan 8.290 nan 0.000 0.508 15 S N -0.310 115.186 115.700 -0.340 0.000 2.558 15 S HA 0.510 4.979 4.470 -0.002 0.000 0.293 15 S C 0.587 175.076 174.600 -0.185 0.000 1.292 15 S CA 0.622 58.729 58.200 -0.155 0.000 1.063 15 S CB 1.507 64.743 63.200 0.061 0.000 0.831 15 S HN 1.987 nan 8.310 nan 0.000 0.499 16 A N 3.439 125.980 122.820 -0.465 0.000 2.521 16 A HA 0.479 4.798 4.320 -0.002 0.000 0.298 16 A C -1.214 175.998 177.584 -0.621 0.000 1.044 16 A CA -0.805 51.039 52.037 -0.321 0.000 0.911 16 A CB 0.775 19.782 19.000 0.011 0.000 1.376 16 A HN 0.842 nan 8.150 nan 0.000 0.392 17 H N 2.720 121.746 119.070 -0.073 0.000 2.646 17 H HA 0.401 4.955 4.556 -0.002 0.000 0.328 17 H C -0.983 174.244 175.328 -0.168 0.000 0.998 17 H CA -0.665 55.296 56.048 -0.144 0.000 1.225 17 H CB 1.879 31.442 29.762 -0.331 0.000 1.457 17 H HN 0.554 nan 8.280 nan 0.000 0.505 18 L N 4.545 125.735 121.223 -0.056 0.000 2.315 18 L HA 0.121 4.459 4.340 -0.002 0.000 0.283 18 L C -0.556 176.254 176.870 -0.100 0.000 1.089 18 L CA -0.418 54.313 54.840 -0.182 0.000 0.833 18 L CB 0.209 42.129 42.059 -0.233 0.000 1.170 18 L HN 0.414 nan 8.230 nan 0.000 0.442 19 L N 6.641 127.799 121.223 -0.109 0.000 2.276 19 L HA 0.495 4.834 4.340 -0.002 0.000 0.286 19 L C -1.099 175.729 176.870 -0.071 0.000 1.061 19 L CA 0.060 54.858 54.840 -0.071 0.000 0.807 19 L CB 0.842 42.868 42.059 -0.054 0.000 1.177 19 L HN 0.518 nan 8.230 nan 0.000 0.429 20 L N 6.525 127.718 121.223 -0.050 0.000 2.316 20 L HA 0.919 5.257 4.340 -0.002 0.000 0.280 20 L C -0.316 176.537 176.870 -0.029 0.000 1.006 20 L CA -0.342 54.473 54.840 -0.041 0.000 0.836 20 L CB 1.139 43.181 42.059 -0.030 0.000 1.221 20 L HN 0.867 nan 8.230 nan 0.000 0.418 21 A N 1.648 124.451 122.820 -0.028 0.000 2.550 21 A HA 0.597 4.916 4.320 -0.002 0.000 0.295 21 A C 0.349 177.921 177.584 -0.020 0.000 1.001 21 A CA 0.038 52.063 52.037 -0.021 0.000 0.660 21 A CB 0.772 19.762 19.000 -0.017 0.000 1.308 21 A HN 0.970 nan 8.150 nan 0.000 0.426 22 G N -0.375 108.415 108.800 -0.017 0.000 2.168 22 G HA2 0.264 4.223 3.960 -0.002 0.000 0.257 22 G HA3 0.264 4.223 3.960 -0.002 0.000 0.257 22 G C 1.798 176.688 174.900 -0.016 0.000 0.997 22 G CA 1.527 46.617 45.100 -0.017 0.000 0.708 22 G HN 3.060 nan 8.290 nan 0.000 0.520 23 G N -1.859 106.932 108.800 -0.015 0.000 2.160 23 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.244 23 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.244 23 G C 0.238 175.129 174.900 -0.015 0.000 1.022 23 G CA 1.044 46.136 45.100 -0.013 0.000 0.741 23 G HN 1.041 nan 8.290 nan 0.000 0.508 24 R N -0.991 119.497 120.500 -0.021 0.000 2.836 24 R HA 0.674 5.013 4.340 -0.002 0.000 0.269 24 R C -0.175 176.100 176.300 -0.042 0.000 1.010 24 R CA -0.932 55.153 56.100 -0.026 0.000 0.930 24 R CB 1.186 31.472 30.300 -0.024 0.000 1.218 24 R HN 0.300 nan 8.270 nan 0.000 0.473 25 R N 0.607 121.074 120.500 -0.055 0.000 2.435 25 R HA 0.498 4.837 4.340 -0.002 0.000 0.308 25 R C -0.903 175.323 176.300 -0.124 0.000 0.975 25 R CA -0.653 55.388 56.100 -0.098 0.000 0.867 25 R CB 1.985 32.215 30.300 -0.116 0.000 1.171 25 R HN 0.179 nan 8.270 nan 0.000 0.470 26 V N 4.405 124.241 119.914 -0.131 0.000 2.448 26 V HA 0.299 4.418 4.120 -0.002 0.000 0.295 26 V C -0.199 175.788 176.094 -0.178 0.000 1.025 26 V CA -0.855 61.368 62.300 -0.129 0.000 0.859 26 V CB 2.176 33.952 31.823 -0.079 0.000 0.988 26 V HN 0.582 nan 8.190 nan 0.000 0.431 27 L N 6.212 127.304 121.223 -0.219 0.000 2.270 27 L HA 0.447 4.786 4.340 -0.002 0.000 0.286 27 L C -0.947 175.871 176.870 -0.086 0.000 1.059 27 L CA -0.541 54.148 54.840 -0.252 0.000 0.839 27 L CB 1.119 42.936 42.059 -0.403 0.000 1.221 27 L HN 0.525 nan 8.230 nan 0.000 0.431 28 L N 5.810 127.021 121.223 -0.021 0.000 2.363 28 L HA 0.307 4.646 4.340 -0.002 0.000 0.286 28 L C -0.148 176.847 176.870 0.208 0.000 1.106 28 L CA 0.375 55.298 54.840 0.140 0.000 0.859 28 L CB -0.345 41.797 42.059 0.137 0.000 1.223 28 L HN 0.564 nan 8.230 nan 0.000 0.446 29 D N 1.200 121.739 120.400 0.231 0.000 10.770 29 D HA -0.244 4.395 4.640 -0.002 0.000 0.340 29 D C -0.566 175.797 176.300 0.104 0.000 3.132 29 D CA 0.343 54.482 54.000 0.232 0.000 2.696 29 D CB -0.278 40.789 40.800 0.444 0.000 1.209 29 D HN 0.661 nan 8.370 nan 0.000 0.941 30 C N 3.248 122.607 119.300 0.097 0.000 3.517 30 C HA 0.602 5.061 4.460 -0.002 0.000 0.202 30 C C 0.767 175.802 174.990 0.074 0.000 1.370 30 C CA 0.475 59.540 59.018 0.079 0.000 1.308 30 C CB -0.670 27.113 27.740 0.072 0.000 1.840 30 C HN 0.604 nan 8.230 nan 0.000 0.525 31 G N 2.681 111.479 108.800 -0.004 0.000 2.528 31 G HA2 0.594 4.553 3.960 -0.002 0.000 0.289 31 G HA3 0.594 4.553 3.960 -0.002 0.000 0.289 31 G C -0.286 174.508 174.900 -0.177 0.000 1.192 31 G CA -0.554 44.497 45.100 -0.081 0.000 0.921 31 G HN 0.810 nan 8.290 nan 0.000 0.512 32 M N -0.652 118.868 119.600 -0.134 0.000 2.528 32 M HA 0.719 5.198 4.480 -0.002 0.000 0.318 32 M C -1.315 174.834 176.300 -0.251 0.000 1.195 32 M CA -0.622 54.587 55.300 -0.152 0.000 1.000 32 M CB 1.573 34.252 32.600 0.132 0.000 1.615 32 M HN 0.192 nan 8.290 nan 0.000 0.469 33 F N 1.401 121.328 119.950 -0.038 0.000 2.394 33 F HA 0.474 5.000 4.527 -0.002 0.000 0.340 33 F C 0.229 176.028 175.800 -0.001 0.000 1.105 33 F CA 0.016 57.994 58.000 -0.037 0.000 1.124 33 F CB 1.306 40.265 39.000 -0.068 0.000 1.145 33 F HN 0.631 nan 8.300 nan 0.000 0.505 34 Q N 0.804 120.719 119.800 0.193 0.000 2.528 34 Q HA 0.684 5.023 4.340 -0.002 0.000 0.289 34 Q C 0.333 176.397 176.000 0.106 0.000 1.091 34 Q CA -0.699 55.184 55.803 0.134 0.000 0.797 34 Q CB 2.412 31.211 28.738 0.102 0.000 1.466 34 Q HN 0.875 nan 8.270 nan 0.000 0.436 35 G N 1.277 110.129 108.800 0.087 0.000 2.528 35 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.262 35 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.262 35 G C -0.569 174.357 174.900 0.044 0.000 1.200 35 G CA 0.236 45.374 45.100 0.063 0.000 0.951 35 G HN 0.584 nan 8.290 nan 0.000 0.566 36 K N 1.261 121.676 120.400 0.025 0.000 3.358 36 K HA 0.483 4.802 4.320 -0.002 0.000 0.297 36 K C 0.710 177.294 176.600 -0.026 0.000 1.064 36 K CA 1.251 57.537 56.287 -0.001 0.000 1.144 36 K CB 0.368 32.864 32.500 -0.007 0.000 1.289 36 K HN 0.487 nan 8.250 nan 0.000 0.372 37 E N -0.420 119.772 120.200 -0.013 0.000 2.537 37 E HA -0.051 4.298 4.350 -0.002 0.000 0.191 37 E C 0.888 177.480 176.600 -0.014 0.000 0.987 37 E CA -0.044 56.313 56.400 -0.071 0.000 1.607 37 E CB -0.121 29.553 29.700 -0.042 0.000 2.499 37 E HN 0.290 nan 8.360 nan 0.000 1.073 38 E N 1.555 121.799 120.200 0.072 0.000 2.315 38 E HA -0.274 4.075 4.350 -0.002 0.000 0.215 38 E C 1.626 178.280 176.600 0.091 0.000 1.069 38 E CA 1.476 57.945 56.400 0.115 0.000 0.859 38 E CB 0.033 29.800 29.700 0.112 0.000 0.743 38 E HN 0.247 nan 8.360 nan 0.000 0.469 39 A N 0.773 123.615 122.820 0.037 0.000 2.067 39 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 39 A C 1.969 179.545 177.584 -0.013 0.000 1.158 39 A CA 0.793 52.855 52.037 0.043 0.000 0.661 39 A CB -0.247 18.747 19.000 -0.010 0.000 0.801 39 A HN 0.102 nan 8.150 nan 0.000 0.452 40 R N 0.499 120.927 120.500 -0.119 0.000 2.127 40 R HA -0.137 4.201 4.340 -0.002 0.000 0.238 40 R C 1.300 177.517 176.300 -0.139 0.000 1.134 40 R CA 1.447 57.428 56.100 -0.199 0.000 0.975 40 R CB -1.078 28.894 30.300 -0.546 0.000 0.865 40 R HN 0.738 nan 8.270 nan 0.000 0.447 41 N N 0.186 118.775 118.700 -0.185 0.000 2.503 41 N HA -0.153 4.586 4.740 -0.002 0.000 0.189 41 N C 1.084 176.112 175.510 -0.803 0.000 1.048 41 N CA 0.542 53.183 53.050 -0.682 0.000 0.905 41 N CB -0.084 37.712 38.487 -1.152 0.000 0.951 41 N HN 0.362 nan 8.380 nan 0.000 0.446 42 H N -0.645 118.247 119.070 -0.297 0.000 2.586 42 H HA 0.319 4.874 4.556 -0.002 0.000 0.273 42 H C 0.386 175.613 175.328 -0.169 0.000 0.997 42 H CA -0.049 55.895 56.048 -0.173 0.000 1.177 42 H CB 0.504 30.224 29.762 -0.069 0.000 1.471 42 H HN 0.124 nan 8.280 nan 0.000 0.538 43 A N 2.695 125.439 122.820 -0.126 0.000 2.303 43 A HA 0.418 4.737 4.320 -0.002 0.000 0.317 43 A C -1.943 175.515 177.584 -0.211 0.000 1.149 43 A CA -1.443 50.516 52.037 -0.130 0.000 0.822 43 A CB 0.540 19.464 19.000 -0.128 0.000 1.131 43 A HN -0.027 nan 8.150 nan 0.000 0.493 44 P HA -0.048 nan 4.420 nan 0.000 0.269 44 P C 0.172 177.324 177.300 -0.246 0.000 1.205 44 P CA 0.198 63.181 63.100 -0.195 0.000 0.780 44 P CB 0.295 31.942 31.700 -0.088 0.000 0.858 45 F N 0.593 120.342 119.950 -0.335 0.000 2.102 45 F HA 0.036 4.562 4.527 -0.002 0.000 0.298 45 F C 2.296 177.780 175.800 -0.528 0.000 1.105 45 F CA 2.609 60.258 58.000 -0.585 0.000 1.239 45 F CB -0.824 37.352 39.000 -1.373 0.000 0.991 45 F HN 0.633 nan 8.300 nan 0.000 0.474 46 G N -1.252 107.344 108.800 -0.339 0.000 2.227 46 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.168 46 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.168 46 G C -0.059 174.688 174.900 -0.255 0.000 1.006 46 G CA -0.167 44.898 45.100 -0.060 0.000 0.684 46 G HN 0.420 nan 8.290 nan 0.000 0.489 47 F N -0.780 118.954 119.950 -0.360 0.000 2.668 47 F HA 0.750 5.276 4.527 -0.002 0.000 0.309 47 F C -1.006 174.685 175.800 -0.182 0.000 1.117 47 F CA -1.769 56.045 58.000 -0.311 0.000 0.951 47 F CB 0.996 39.669 39.000 -0.545 0.000 1.323 47 F HN -0.085 nan 8.300 nan 0.000 0.451 48 D N 3.870 124.332 120.400 0.103 0.000 2.374 48 D HA 0.259 4.898 4.640 -0.002 0.000 0.240 48 D C -1.407 174.939 176.300 0.078 0.000 1.229 48 D CA -2.534 51.494 54.000 0.045 0.000 0.895 48 D CB 1.220 42.045 40.800 0.040 0.000 1.046 48 D HN 0.304 nan 8.370 nan 0.000 0.498 49 P HA -0.191 nan 4.420 nan 0.000 0.218 49 P C 0.746 178.050 177.300 0.007 0.000 1.146 49 P CA 1.054 64.127 63.100 -0.044 0.000 0.813 49 P CB 0.359 31.999 31.700 -0.100 0.000 0.778 50 K N -0.555 119.864 120.400 0.031 0.000 2.486 50 K HA -0.023 4.296 4.320 -0.002 0.000 0.194 50 K C 1.453 178.079 176.600 0.044 0.000 1.033 50 K CA 0.543 56.857 56.287 0.045 0.000 1.004 50 K CB 0.078 32.593 32.500 0.024 0.000 0.798 50 K HN 0.107 nan 8.250 nan 0.000 0.495 51 E N 0.475 120.691 120.200 0.027 0.000 2.481 51 E HA 0.053 4.402 4.350 -0.002 0.000 0.198 51 E C -0.281 176.306 176.600 -0.021 0.000 1.027 51 E CA 0.047 56.453 56.400 0.011 0.000 0.900 51 E CB 0.656 30.362 29.700 0.011 0.000 0.993 51 E HN -0.071 nan 8.360 nan 0.000 0.482 52 V N 2.297 122.181 119.914 -0.049 0.000 2.498 52 V HA 0.012 4.131 4.120 -0.002 0.000 0.279 52 V C 1.062 177.162 176.094 0.011 0.000 1.048 52 V CA 0.102 62.310 62.300 -0.153 0.000 0.967 52 V CB 1.461 33.021 31.823 -0.438 0.000 0.988 52 V HN 0.054 nan 8.190 nan 0.000 0.473 53 D N 3.461 123.860 120.400 -0.002 0.000 2.240 53 D HA 0.284 4.923 4.640 -0.002 0.000 0.206 53 D C 0.447 176.850 176.300 0.173 0.000 0.963 53 D CA 1.144 55.197 54.000 0.088 0.000 0.863 53 D CB 0.921 41.741 40.800 0.033 0.000 0.973 53 D HN 0.643 nan 8.370 nan 0.000 0.501 54 A N 0.121 122.999 122.820 0.095 0.000 2.590 54 A HA 0.447 4.766 4.320 -0.002 0.000 0.296 54 A C -1.653 175.960 177.584 0.048 0.000 1.050 54 A CA -0.580 51.577 52.037 0.200 0.000 0.697 54 A CB 1.462 20.628 19.000 0.276 0.000 1.277 54 A HN -0.058 nan 8.150 nan 0.000 0.411 55 V N 2.033 122.016 119.914 0.113 0.000 2.715 55 V HA 0.876 4.994 4.120 -0.002 0.000 0.310 55 V C -1.561 174.649 176.094 0.193 0.000 1.054 55 V CA -0.761 61.564 62.300 0.042 0.000 0.928 55 V CB 1.509 33.297 31.823 -0.058 0.000 1.007 55 V HN 0.918 nan 8.190 nan 0.000 0.437 56 L N 6.217 127.536 121.223 0.161 0.000 2.356 56 L HA 0.626 4.965 4.340 -0.002 0.000 0.277 56 L C -1.001 176.037 176.870 0.280 0.000 0.996 56 L CA -0.264 54.722 54.840 0.242 0.000 0.822 56 L CB 1.789 43.907 42.059 0.099 0.000 1.256 56 L HN 0.520 nan 8.230 nan 0.000 0.413 57 L N 2.570 123.979 121.223 0.309 0.000 2.287 57 L HA 0.402 4.741 4.340 -0.002 0.000 0.287 57 L C 1.395 178.317 176.870 0.087 0.000 1.022 57 L CA -0.065 54.878 54.840 0.171 0.000 0.814 57 L CB 1.384 43.484 42.059 0.069 0.000 1.217 57 L HN 0.767 nan 8.230 nan 0.000 0.420 58 T N -1.154 113.435 114.554 0.058 0.000 3.072 58 T HA 0.058 4.407 4.350 -0.002 0.000 0.266 58 T C 0.469 175.133 174.700 -0.061 0.000 1.127 58 T CA 1.055 63.128 62.100 -0.045 0.000 1.107 58 T CB -0.425 68.438 68.868 -0.009 0.000 0.910 58 T HN 0.721 nan 8.240 nan 0.000 0.513 59 H N -3.048 115.862 119.070 -0.267 0.000 2.882 59 H HA 0.449 5.004 4.556 -0.002 0.000 0.258 59 H C 0.609 175.833 175.328 -0.174 0.000 1.435 59 H CA -0.532 55.346 56.048 -0.282 0.000 1.190 59 H CB 0.790 30.360 29.762 -0.321 0.000 1.800 59 H HN -0.009 nan 8.280 nan 0.000 0.452 60 A N -0.062 122.678 122.820 -0.134 0.000 2.172 60 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 60 A C 0.600 178.190 177.584 0.010 0.000 1.154 60 A CA 0.456 52.438 52.037 -0.092 0.000 0.701 60 A CB -1.426 17.533 19.000 -0.068 0.000 0.789 60 A HN 0.621 nan 8.150 nan 0.000 0.465 61 H N -0.785 118.258 119.070 -0.045 0.000 3.167 61 H HA 0.004 4.559 4.556 -0.002 0.000 0.306 61 H C 1.284 176.637 175.328 0.041 0.000 0.965 61 H CA -0.195 55.889 56.048 0.060 0.000 1.408 61 H CB 0.597 30.529 29.762 0.284 0.000 1.406 61 H HN 0.308 nan 8.280 nan 0.000 0.576 62 L N 3.697 125.024 121.223 0.174 0.000 2.189 62 L HA -0.210 4.129 4.340 -0.002 0.000 0.214 62 L C 1.913 178.831 176.870 0.079 0.000 1.097 62 L CA 1.837 56.742 54.840 0.109 0.000 0.764 62 L CB -0.248 41.871 42.059 0.100 0.000 0.900 62 L HN 0.769 nan 8.230 nan 0.000 0.436 63 D N -3.115 117.320 120.400 0.058 0.000 2.323 63 D HA -0.122 4.517 4.640 -0.002 0.000 0.239 63 D C 1.027 177.189 176.300 -0.229 0.000 1.129 63 D CA 0.469 54.423 54.000 -0.076 0.000 0.865 63 D CB -0.227 40.513 40.800 -0.100 0.000 0.913 63 D HN 0.525 nan 8.370 nan 0.000 0.517 64 H N -1.134 117.941 119.070 0.009 0.000 3.734 64 H HA 0.164 4.719 4.556 -0.002 0.000 0.253 64 H C 1.506 176.815 175.328 -0.032 0.000 1.072 64 H CA 0.196 56.229 56.048 -0.025 0.000 1.147 64 H CB 1.370 31.022 29.762 -0.183 0.000 1.495 64 H HN 0.039 nan 8.280 nan 0.000 0.588 65 V N -0.209 119.755 119.914 0.084 0.000 3.212 65 V HA 0.105 4.224 4.120 -0.002 0.000 0.244 65 V C 2.533 178.654 176.094 0.045 0.000 1.151 65 V CA 1.079 63.406 62.300 0.044 0.000 1.119 65 V CB -0.035 31.795 31.823 0.012 0.000 0.838 65 V HN 0.412 nan 8.190 nan 0.000 0.470 66 G N 1.626 110.469 108.800 0.071 0.000 2.843 66 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.232 66 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.232 66 G C 1.530 176.538 174.900 0.180 0.000 1.186 66 G CA 1.634 46.816 45.100 0.135 0.000 0.766 66 G HN 0.473 nan 8.290 nan 0.000 0.647 67 R N 0.016 120.631 120.500 0.192 0.000 2.328 67 R HA 0.096 4.435 4.340 -0.002 0.000 0.207 67 R C 2.391 178.850 176.300 0.264 0.000 1.056 67 R CA 0.442 56.711 56.100 0.281 0.000 1.016 67 R CB -0.394 30.041 30.300 0.225 0.000 0.872 67 R HN 0.378 nan 8.270 nan 0.000 0.471 68 L N 2.712 124.017 121.223 0.137 0.000 2.030 68 L HA -0.193 4.146 4.340 -0.002 0.000 0.222 68 L C -0.959 176.020 176.870 0.181 0.000 1.082 68 L CA 2.234 57.158 54.840 0.140 0.000 0.785 68 L CB -1.040 41.042 42.059 0.038 0.000 0.895 68 L HN 0.096 nan 8.230 nan 0.000 0.439 69 P HA -0.179 nan 4.420 nan 0.000 0.226 69 P C 1.379 178.752 177.300 0.121 0.000 1.153 69 P CA 1.398 64.398 63.100 -0.167 0.000 0.777 69 P CB -0.078 31.161 31.700 -0.768 0.000 0.794 70 K N -0.097 120.460 120.400 0.262 0.000 2.062 70 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 70 K C 2.149 179.021 176.600 0.453 0.000 1.051 70 K CA 0.605 57.133 56.287 0.402 0.000 0.941 70 K CB -0.580 32.151 32.500 0.386 0.000 0.719 70 K HN -0.059 nan 8.250 nan 0.000 0.440 71 L N 0.632 122.153 121.223 0.496 0.000 2.012 71 L HA -0.141 4.197 4.340 -0.002 0.000 0.210 71 L C 1.898 178.872 176.870 0.173 0.000 1.073 71 L CA 1.717 56.684 54.840 0.211 0.000 0.748 71 L CB -0.426 41.588 42.059 -0.075 0.000 0.891 71 L HN 0.136 nan 8.230 nan 0.000 0.431 72 F N -0.531 119.489 119.950 0.117 0.000 2.293 72 F HA -0.110 4.416 4.527 -0.002 0.000 0.300 72 F C 2.721 178.559 175.800 0.063 0.000 1.086 72 F CA 1.450 59.485 58.000 0.059 0.000 1.375 72 F CB -0.413 38.573 39.000 -0.023 0.000 1.045 72 F HN 0.060 nan 8.300 nan 0.000 0.516 73 R N 0.417 121.083 120.500 0.276 0.000 2.119 73 R HA -0.102 4.237 4.340 -0.002 0.000 0.222 73 R C 1.703 178.100 176.300 0.161 0.000 1.088 73 R CA 1.180 57.404 56.100 0.206 0.000 0.984 73 R CB -0.179 30.259 30.300 0.230 0.000 0.884 73 R HN 0.195 nan 8.270 nan 0.000 0.447 74 E N -1.593 118.713 120.200 0.176 0.000 2.502 74 E HA 0.042 4.391 4.350 -0.002 0.000 0.194 74 E C 0.458 177.106 176.600 0.079 0.000 1.062 74 E CA 0.591 57.072 56.400 0.135 0.000 0.867 74 E CB 0.606 30.422 29.700 0.193 0.000 0.888 74 E HN 0.611 nan 8.360 nan 0.000 0.510 75 G N 0.065 108.899 108.800 0.058 0.000 2.480 75 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.193 75 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.193 75 G C -0.263 174.610 174.900 -0.046 0.000 1.004 75 G CA -0.210 44.898 45.100 0.013 0.000 0.696 75 G HN 0.343 nan 8.290 nan 0.000 0.478 76 Y N 3.001 123.146 120.300 -0.259 0.000 2.605 76 Y HA 0.543 5.092 4.550 -0.002 0.000 0.336 76 Y C 0.644 176.147 175.900 -0.662 0.000 1.111 76 Y CA -0.160 57.667 58.100 -0.454 0.000 1.422 76 Y CB 0.494 38.596 38.460 -0.597 0.000 1.193 76 Y HN -0.001 nan 8.280 nan 0.000 0.526 77 R N 5.491 125.427 120.500 -0.941 0.000 2.989 77 R HA 0.336 4.675 4.340 -0.002 0.000 0.340 77 R C -0.142 175.686 176.300 -0.787 0.000 1.205 77 R CA -0.152 55.470 56.100 -0.797 0.000 1.235 77 R CB 0.582 30.721 30.300 -0.268 0.000 1.394 77 R HN 0.892 nan 8.270 nan 0.000 0.598 78 G N 0.559 108.415 108.800 -1.573 0.000 3.140 78 G HA2 0.581 4.540 3.960 -0.002 0.000 0.271 78 G HA3 0.581 4.540 3.960 -0.002 0.000 0.271 78 G C -2.774 172.030 174.900 -0.160 0.000 1.370 78 G CA -1.247 43.423 45.100 -0.716 0.000 1.014 78 G HN -0.095 nan 8.290 nan 0.000 0.541 79 P HA 0.346 nan 4.420 nan 0.000 0.272 79 P C -0.859 176.548 177.300 0.178 0.000 1.230 79 P CA -0.155 62.984 63.100 0.065 0.000 0.788 79 P CB 1.633 33.288 31.700 -0.076 0.000 0.949 80 V N 2.472 122.377 119.914 -0.014 0.000 2.532 80 V HA 0.233 4.351 4.120 -0.002 0.000 0.294 80 V C -0.923 175.137 176.094 -0.057 0.000 1.036 80 V CA -0.494 61.876 62.300 0.115 0.000 0.876 80 V CB 0.904 32.857 31.823 0.217 0.000 1.012 80 V HN 0.369 nan 8.190 nan 0.000 0.432 81 Y N 3.086 123.466 120.300 0.133 0.000 2.335 81 Y HA 0.836 5.385 4.550 -0.002 0.000 0.339 81 Y C 0.489 176.547 175.900 0.264 0.000 0.987 81 Y CA -0.274 57.909 58.100 0.139 0.000 1.140 81 Y CB 1.891 40.383 38.460 0.053 0.000 1.173 81 Y HN 0.812 nan 8.280 nan 0.000 0.486 82 A N 1.054 124.064 122.820 0.316 0.000 2.593 82 A HA 0.732 5.051 4.320 -0.002 0.000 0.290 82 A C -0.281 177.281 177.584 -0.037 0.000 1.126 82 A CA -0.743 51.364 52.037 0.116 0.000 0.695 82 A CB 0.622 19.602 19.000 -0.033 0.000 1.290 82 A HN 0.635 nan 8.150 nan 0.000 0.414 83 T N -1.413 112.933 114.554 -0.347 0.000 2.828 83 T HA 0.349 4.697 4.350 -0.002 0.000 0.290 83 T C 1.169 175.726 174.700 -0.238 0.000 1.019 83 T CA 0.090 62.004 62.100 -0.310 0.000 1.031 83 T CB 0.781 69.341 68.868 -0.514 0.000 1.001 83 T HN 0.744 nan 8.240 nan 0.000 0.531 84 R N 1.760 122.190 120.500 -0.116 0.000 2.097 84 R HA -0.090 4.249 4.340 -0.002 0.000 0.236 84 R C 2.653 178.779 176.300 -0.290 0.000 1.135 84 R CA 2.379 58.420 56.100 -0.099 0.000 0.934 84 R CB -1.550 28.798 30.300 0.081 0.000 0.846 84 R HN 0.906 nan 8.270 nan 0.000 0.431 85 A N -0.632 121.765 122.820 -0.705 0.000 1.881 85 A HA -0.295 4.024 4.320 -0.002 0.000 0.219 85 A C 2.331 179.617 177.584 -0.497 0.000 1.215 85 A CA 2.843 54.358 52.037 -0.870 0.000 0.648 85 A CB -1.572 16.409 19.000 -1.699 0.000 0.832 85 A HN 0.557 nan 8.150 nan 0.000 0.455 86 T N -0.132 114.136 114.554 -0.478 0.000 2.570 86 T HA -0.197 4.152 4.350 -0.002 0.000 0.266 86 T C 1.836 176.411 174.700 -0.208 0.000 1.071 86 T CA 2.104 64.020 62.100 -0.306 0.000 1.172 86 T CB -0.857 67.832 68.868 -0.300 0.000 0.864 86 T HN 0.216 nan 8.240 nan 0.000 0.421 87 V N 1.422 121.226 119.914 -0.184 0.000 2.527 87 V HA -0.192 3.927 4.120 -0.002 0.000 0.255 87 V C 2.302 178.334 176.094 -0.104 0.000 1.081 87 V CA 1.527 63.755 62.300 -0.120 0.000 1.092 87 V CB -0.884 30.881 31.823 -0.096 0.000 0.673 87 V HN 0.401 nan 8.190 nan 0.000 0.470 88 L N -1.440 119.708 121.223 -0.125 0.000 2.116 88 L HA 0.003 4.341 4.340 -0.002 0.000 0.200 88 L C 2.352 179.182 176.870 -0.067 0.000 1.084 88 L CA 1.018 55.807 54.840 -0.085 0.000 0.766 88 L CB -0.515 41.492 42.059 -0.087 0.000 0.930 88 L HN 0.191 nan 8.230 nan 0.000 0.453 89 L N -0.306 120.864 121.223 -0.088 0.000 2.089 89 L HA -0.318 4.021 4.340 -0.002 0.000 0.213 89 L C 2.680 179.531 176.870 -0.033 0.000 1.079 89 L CA 1.566 56.378 54.840 -0.046 0.000 0.758 89 L CB -0.328 41.688 42.059 -0.072 0.000 0.891 89 L HN 0.401 nan 8.230 nan 0.000 0.433 90 M N -0.548 119.016 119.600 -0.060 0.000 2.358 90 M HA -0.243 4.236 4.480 -0.002 0.000 0.264 90 M C 2.016 178.292 176.300 -0.040 0.000 1.064 90 M CA 1.625 56.895 55.300 -0.050 0.000 1.093 90 M CB -0.058 32.499 32.600 -0.073 0.000 1.401 90 M HN 0.219 nan 8.290 nan 0.000 0.440 91 E N 0.186 120.364 120.200 -0.037 0.000 2.371 91 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 91 E C 1.499 178.096 176.600 -0.006 0.000 1.012 91 E CA 0.574 56.958 56.400 -0.028 0.000 0.860 91 E CB 0.095 29.779 29.700 -0.027 0.000 0.811 91 E HN 0.650 nan 8.360 nan 0.000 0.502 92 I N -0.408 120.165 120.570 0.005 0.000 2.405 92 I HA -0.153 4.016 4.170 -0.002 0.000 0.236 92 I C 2.228 178.366 176.117 0.034 0.000 1.071 92 I CA 0.221 61.535 61.300 0.023 0.000 1.398 92 I CB -0.472 37.548 38.000 0.033 0.000 1.162 92 I HN -0.081 nan 8.210 nan 0.000 0.432 93 V N 1.527 121.464 119.914 0.039 0.000 2.357 93 V HA -0.314 3.805 4.120 -0.002 0.000 0.257 93 V C 2.440 178.570 176.094 0.060 0.000 1.082 93 V CA 1.944 64.279 62.300 0.057 0.000 1.078 93 V CB -0.636 31.223 31.823 0.060 0.000 0.663 93 V HN 0.317 nan 8.190 nan 0.000 0.455 94 L N -0.910 120.334 121.223 0.036 0.000 2.162 94 L HA 0.002 4.341 4.340 -0.002 0.000 0.205 94 L C 2.470 179.389 176.870 0.082 0.000 1.086 94 L CA 1.454 56.322 54.840 0.047 0.000 0.778 94 L CB -0.844 41.198 42.059 -0.029 0.000 0.928 94 L HN 0.251 nan 8.230 nan 0.000 0.446 95 E N -0.116 120.114 120.200 0.050 0.000 2.038 95 E HA -0.287 4.062 4.350 -0.002 0.000 0.195 95 E C 1.750 178.382 176.600 0.054 0.000 1.000 95 E CA 1.450 57.879 56.400 0.050 0.000 0.803 95 E CB -0.594 29.124 29.700 0.031 0.000 0.750 95 E HN 0.499 nan 8.360 nan 0.000 0.448 96 D N 0.289 120.720 120.400 0.052 0.000 2.389 96 D HA -0.108 4.531 4.640 -0.002 0.000 0.221 96 D C 1.361 177.691 176.300 0.051 0.000 0.974 96 D CA 0.914 54.943 54.000 0.048 0.000 0.923 96 D CB 0.188 41.021 40.800 0.055 0.000 0.892 96 D HN 0.104 nan 8.370 nan 0.000 0.518 97 A N -0.065 122.802 122.820 0.079 0.000 2.095 97 A HA 0.132 4.451 4.320 -0.002 0.000 0.212 97 A C 2.331 179.891 177.584 -0.039 0.000 1.162 97 A CA -0.106 51.977 52.037 0.076 0.000 0.753 97 A CB -0.210 18.933 19.000 0.238 0.000 0.840 97 A HN 0.283 nan 8.150 nan 0.000 0.468 98 L N -1.038 120.184 121.223 -0.002 0.000 2.478 98 L HA -0.040 4.299 4.340 -0.002 0.000 0.223 98 L C 2.183 179.003 176.870 -0.083 0.000 1.140 98 L CA 0.963 55.753 54.840 -0.083 0.000 0.842 98 L CB -0.099 41.964 42.059 0.006 0.000 0.953 98 L HN 0.359 nan 8.230 nan 0.000 0.452 99 K N -0.840 119.535 120.400 -0.043 0.000 2.313 99 K HA 0.144 4.463 4.320 -0.002 0.000 0.215 99 K C 0.886 177.469 176.600 -0.028 0.000 1.109 99 K CA 0.158 56.426 56.287 -0.031 0.000 0.895 99 K CB 0.342 32.838 32.500 -0.006 0.000 1.234 99 K HN -0.135 nan 8.250 nan 0.000 0.463 100 V N 3.718 123.626 119.914 -0.010 0.000 1.935 100 V HA 0.128 4.246 4.120 -0.002 0.000 0.262 100 V C -0.141 175.949 176.094 -0.006 0.000 1.726 100 V CA 0.412 62.712 62.300 0.001 0.000 1.656 100 V CB -1.147 30.689 31.823 0.022 0.000 1.532 100 V HN 0.282 nan 8.190 nan 0.000 0.509 101 M N 1.686 121.265 119.600 -0.036 0.000 2.322 101 M HA 0.363 4.841 4.480 -0.002 0.000 0.286 101 M C 0.320 176.595 176.300 -0.043 0.000 1.111 101 M CA -0.600 54.670 55.300 -0.050 0.000 0.941 101 M CB 2.135 34.647 32.600 -0.147 0.000 1.671 101 M HN 0.391 nan 8.290 nan 0.000 0.470 102 D N 2.854 123.253 120.400 -0.002 0.000 2.096 102 D HA -0.047 4.591 4.640 -0.002 0.000 0.214 102 D C -0.349 175.960 176.300 0.015 0.000 0.974 102 D CA 1.034 55.040 54.000 0.011 0.000 0.890 102 D CB -0.194 40.627 40.800 0.035 0.000 1.016 102 D HN 0.538 nan 8.370 nan 0.000 0.447 103 E N 2.386 122.633 120.200 0.078 0.000 1.996 103 E HA 0.236 4.585 4.350 -0.002 0.000 0.280 103 E C -1.996 174.704 176.600 0.167 0.000 1.092 103 E CA -1.768 54.724 56.400 0.155 0.000 0.862 103 E CB 1.379 31.234 29.700 0.259 0.000 1.066 103 E HN 0.328 nan 8.360 nan 0.000 0.396 104 P HA 0.090 nan 4.420 nan 0.000 0.287 104 P C -0.084 177.118 177.300 -0.163 0.000 1.307 104 P CA -0.322 62.596 63.100 -0.304 0.000 0.777 104 P CB 0.007 31.508 31.700 -0.332 0.000 0.883 105 F N 2.444 122.257 119.950 -0.228 0.000 2.693 105 F HA 0.426 4.952 4.527 -0.002 0.000 0.303 105 F C -0.042 175.786 175.800 0.046 0.000 1.097 105 F CA -1.161 56.739 58.000 -0.167 0.000 1.330 105 F CB -0.489 38.202 39.000 -0.515 0.000 1.067 105 F HN 0.051 nan 8.300 nan 0.000 0.565 106 F N -1.096 118.720 119.950 -0.223 0.000 2.635 106 F HA 0.850 5.376 4.527 -0.002 0.000 0.314 106 F C 0.010 175.740 175.800 -0.117 0.000 1.119 106 F CA -1.918 56.018 58.000 -0.107 0.000 1.000 106 F CB 0.544 39.483 39.000 -0.103 0.000 1.278 106 F HN 0.043 nan 8.300 nan 0.000 0.446 107 G N 1.304 110.193 108.800 0.148 0.000 2.535 107 G HA2 0.509 4.468 3.960 -0.002 0.000 0.282 107 G HA3 0.509 4.468 3.960 -0.002 0.000 0.282 107 G C -2.119 172.880 174.900 0.166 0.000 1.350 107 G CA -1.321 43.816 45.100 0.062 0.000 1.039 107 G HN 0.538 nan 8.290 nan 0.000 0.509 108 P HA -0.020 nan 4.420 nan 0.000 0.224 108 P C 1.264 178.614 177.300 0.083 0.000 1.157 108 P CA 0.980 64.136 63.100 0.094 0.000 0.799 108 P CB 0.280 32.005 31.700 0.042 0.000 0.809 109 E N 0.417 120.662 120.200 0.074 0.000 2.347 109 E HA -0.140 4.209 4.350 -0.002 0.000 0.196 109 E C 0.888 177.523 176.600 0.058 0.000 1.008 109 E CA 0.906 57.340 56.400 0.057 0.000 0.852 109 E CB -1.040 28.693 29.700 0.056 0.000 0.783 109 E HN 0.211 nan 8.360 nan 0.000 0.505 110 D N 0.705 121.161 120.400 0.092 0.000 2.347 110 D HA 0.017 4.656 4.640 -0.002 0.000 0.213 110 D C 1.685 177.938 176.300 -0.079 0.000 0.985 110 D CA 0.304 54.342 54.000 0.063 0.000 0.879 110 D CB 0.680 41.570 40.800 0.149 0.000 0.919 110 D HN 0.108 nan 8.370 nan 0.000 0.526 111 V N 0.617 120.501 119.914 -0.049 0.000 2.992 111 V HA -0.063 4.056 4.120 -0.002 0.000 0.250 111 V C 2.333 178.350 176.094 -0.128 0.000 1.090 111 V CA 0.675 62.893 62.300 -0.136 0.000 1.101 111 V CB 0.132 31.938 31.823 -0.028 0.000 0.743 111 V HN 0.116 nan 8.190 nan 0.000 0.468 112 E N 0.863 121.025 120.200 -0.064 0.000 2.047 112 E HA -0.280 4.069 4.350 -0.002 0.000 0.191 112 E C 2.073 178.628 176.600 -0.075 0.000 0.987 112 E CA 1.658 58.027 56.400 -0.051 0.000 0.799 112 E CB 0.042 29.736 29.700 -0.010 0.000 0.752 112 E HN 0.590 nan 8.360 nan 0.000 0.449 113 E N 0.675 120.833 120.200 -0.070 0.000 2.013 113 E HA -0.232 4.117 4.350 -0.002 0.000 0.202 113 E C 1.908 178.318 176.600 -0.317 0.000 1.018 113 E CA 1.964 58.343 56.400 -0.035 0.000 0.834 113 E CB -0.553 29.173 29.700 0.044 0.000 0.770 113 E HN 0.368 nan 8.360 nan 0.000 0.459 114 A N 0.458 122.730 122.820 -0.913 0.000 1.927 114 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 114 A C 2.355 179.623 177.584 -0.526 0.000 1.185 114 A CA 1.881 53.075 52.037 -1.404 0.000 0.639 114 A CB -0.946 17.436 19.000 -1.031 0.000 0.820 114 A HN 0.387 nan 8.150 nan 0.000 0.451 115 L N -1.038 120.006 121.223 -0.298 0.000 2.376 115 L HA -0.053 4.286 4.340 -0.002 0.000 0.219 115 L C 2.366 179.180 176.870 -0.093 0.000 1.133 115 L CA 0.675 55.421 54.840 -0.156 0.000 0.816 115 L CB -0.389 41.601 42.059 -0.116 0.000 0.933 115 L HN 0.528 nan 8.230 nan 0.000 0.449 116 G N -2.347 106.418 108.800 -0.059 0.000 3.042 116 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.212 116 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.212 116 G C 0.693 175.522 174.900 -0.119 0.000 1.166 116 G CA -0.093 44.976 45.100 -0.052 0.000 0.767 116 G HN 0.409 nan 8.290 nan 0.000 0.546 117 H N -0.862 118.162 119.070 -0.076 0.000 2.893 117 H HA 0.346 4.901 4.556 -0.002 0.000 0.270 117 H C 0.646 175.942 175.328 -0.053 0.000 1.095 117 H CA -0.591 55.454 56.048 -0.004 0.000 1.186 117 H CB 0.503 30.392 29.762 0.211 0.000 1.562 117 H HN 0.095 nan 8.280 nan 0.000 0.536 118 L N 2.255 123.481 121.223 0.005 0.000 2.477 118 L HA 0.171 4.510 4.340 -0.002 0.000 0.272 118 L C 0.166 176.978 176.870 -0.096 0.000 1.157 118 L CA 0.435 55.249 54.840 -0.043 0.000 0.889 118 L CB 0.377 42.406 42.059 -0.051 0.000 1.158 118 L HN 0.141 nan 8.230 nan 0.000 0.473 119 R N 5.422 125.821 120.500 -0.168 0.000 2.562 119 R HA 0.432 4.771 4.340 -0.002 0.000 0.298 119 R C -2.409 173.862 176.300 -0.048 0.000 0.961 119 R CA -1.859 54.135 56.100 -0.177 0.000 0.881 119 R CB 1.937 31.993 30.300 -0.407 0.000 1.159 119 R HN 0.356 nan 8.270 nan 0.000 0.450 120 P HA 0.107 nan 4.420 nan 0.000 0.275 120 P C -1.078 176.309 177.300 0.145 0.000 1.227 120 P CA -0.325 62.809 63.100 0.057 0.000 0.781 120 P CB 1.037 32.755 31.700 0.029 0.000 0.906 121 L N 2.551 123.879 121.223 0.175 0.000 2.505 121 L HA 0.442 4.781 4.340 -0.002 0.000 0.266 121 L C -0.719 176.242 176.870 0.151 0.000 0.954 121 L CA -0.265 54.699 54.840 0.206 0.000 0.852 121 L CB 1.862 44.111 42.059 0.318 0.000 1.282 121 L HN 0.247 nan 8.230 nan 0.000 0.403 122 E N 2.793 123.017 120.200 0.041 0.000 2.299 122 E HA 0.336 4.685 4.350 -0.002 0.000 0.260 122 E C -1.214 175.327 176.600 -0.099 0.000 0.944 122 E CA -0.766 55.579 56.400 -0.091 0.000 0.815 122 E CB 0.915 30.586 29.700 -0.048 0.000 1.252 122 E HN 0.428 nan 8.360 nan 0.000 0.418 123 Y N 0.386 120.686 120.300 0.000 0.000 2.805 123 Y HA 0.145 4.693 4.550 -0.002 0.000 0.331 123 Y C 1.749 177.573 175.900 -0.126 0.000 1.241 123 Y CA 1.771 59.827 58.100 -0.073 0.000 1.546 123 Y CB -0.268 38.133 38.460 -0.098 0.000 1.248 123 Y HN 0.839 nan 8.280 nan 0.000 0.559 124 G N 1.463 110.205 108.800 -0.097 0.000 2.225 124 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 124 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 124 G C 0.110 174.830 174.900 -0.300 0.000 0.988 124 G CA 0.111 45.087 45.100 -0.206 0.000 0.625 124 G HN 0.596 nan 8.290 nan 0.000 0.527 125 E N -0.761 119.301 120.200 -0.229 0.000 2.374 125 E HA 0.444 4.793 4.350 -0.002 0.000 0.260 125 E C -0.488 175.908 176.600 -0.340 0.000 1.101 125 E CA -0.389 55.924 56.400 -0.145 0.000 0.907 125 E CB 0.645 30.310 29.700 -0.058 0.000 1.014 125 E HN 0.366 nan 8.360 nan 0.000 0.427 126 W N 1.705 122.962 121.300 -0.073 0.000 2.573 126 W HA 0.376 5.035 4.660 -0.002 0.000 0.326 126 W C -0.671 175.766 176.519 -0.138 0.000 1.049 126 W CA -0.679 56.601 57.345 -0.109 0.000 1.220 126 W CB 0.990 30.401 29.460 -0.082 0.000 1.373 126 W HN 0.311 nan 8.180 nan 0.000 0.507 127 L N 4.049 125.267 121.223 -0.008 0.000 2.325 127 L HA 0.652 4.991 4.340 -0.002 0.000 0.278 127 L C -0.558 176.277 176.870 -0.059 0.000 1.023 127 L CA -1.018 53.740 54.840 -0.136 0.000 0.811 127 L CB 1.104 42.912 42.059 -0.418 0.000 1.249 127 L HN 0.386 nan 8.230 nan 0.000 0.431 128 R N 5.814 126.276 120.500 -0.064 0.000 2.476 128 R HA 0.647 4.986 4.340 -0.002 0.000 0.305 128 R C -1.736 174.535 176.300 -0.047 0.000 0.965 128 R CA -0.673 55.405 56.100 -0.036 0.000 0.867 128 R CB 1.516 31.809 30.300 -0.012 0.000 1.176 128 R HN 0.611 nan 8.270 nan 0.000 0.447 129 L N 2.196 123.391 121.223 -0.046 0.000 2.406 129 L HA 0.506 4.845 4.340 -0.002 0.000 0.272 129 L C 0.981 177.837 176.870 -0.022 0.000 0.980 129 L CA -0.624 54.198 54.840 -0.030 0.000 0.831 129 L CB 1.876 43.912 42.059 -0.038 0.000 1.253 129 L HN 0.895 nan 8.230 nan 0.000 0.406 130 G N 2.767 111.559 108.800 -0.013 0.000 2.614 130 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.303 130 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.303 130 G C 0.580 175.469 174.900 -0.019 0.000 1.270 130 G CA 0.456 45.548 45.100 -0.014 0.000 0.988 130 G HN 1.022 nan 8.290 nan 0.000 0.551 131 A N -0.835 121.973 122.820 -0.020 0.000 2.476 131 A HA 0.648 4.967 4.320 -0.002 0.000 0.263 131 A C 0.435 178.005 177.584 -0.023 0.000 1.342 131 A CA 0.752 52.775 52.037 -0.023 0.000 0.926 131 A CB -0.127 18.860 19.000 -0.022 0.000 1.019 131 A HN 1.301 nan 8.150 nan 0.000 0.515 132 L N -0.028 121.183 121.223 -0.021 0.000 2.325 132 L HA 0.632 4.971 4.340 -0.002 0.000 0.278 132 L C -0.397 176.471 176.870 -0.003 0.000 1.023 132 L CA 0.082 54.913 54.840 -0.015 0.000 0.811 132 L CB 2.033 44.077 42.059 -0.024 0.000 1.249 132 L HN 0.017 nan 8.230 nan 0.000 0.431 133 S N 5.307 121.028 115.700 0.034 0.000 2.707 133 S HA 0.692 5.161 4.470 -0.002 0.000 0.312 133 S C -0.762 173.962 174.600 0.206 0.000 1.116 133 S CA -0.479 57.794 58.200 0.121 0.000 1.078 133 S CB 0.752 63.998 63.200 0.076 0.000 0.997 133 S HN 0.451 nan 8.310 nan 0.000 0.477 134 L N 2.462 123.745 121.223 0.101 0.000 2.342 134 L HA 0.972 5.311 4.340 -0.002 0.000 0.271 134 L C -0.118 176.553 176.870 -0.332 0.000 1.008 134 L CA -0.665 54.119 54.840 -0.094 0.000 0.818 134 L CB 1.791 43.712 42.059 -0.230 0.000 1.296 134 L HN 0.716 nan 8.230 nan 0.000 0.427 135 A N 1.700 124.191 122.820 -0.549 0.000 2.540 135 A HA 0.707 5.025 4.320 -0.002 0.000 0.297 135 A C -1.278 175.938 177.584 -0.613 0.000 1.056 135 A CA -0.485 51.055 52.037 -0.828 0.000 0.700 135 A CB 0.850 18.899 19.000 -1.585 0.000 1.280 135 A HN 0.353 nan 8.150 nan 0.000 0.398 136 F N 1.079 120.761 119.950 -0.446 0.000 2.450 136 F HA 0.567 5.093 4.527 -0.002 0.000 0.339 136 F C 1.268 176.772 175.800 -0.494 0.000 1.146 136 F CA 0.597 58.351 58.000 -0.411 0.000 1.267 136 F CB 1.448 40.220 39.000 -0.380 0.000 1.178 136 F HN 0.738 nan 8.300 nan 0.000 0.585 137 G N 0.756 109.234 108.800 -0.535 0.000 2.574 137 G HA2 0.467 4.426 3.960 -0.002 0.000 0.299 137 G HA3 0.467 4.426 3.960 -0.002 0.000 0.299 137 G C -1.704 172.970 174.900 -0.375 0.000 1.298 137 G CA -0.734 43.736 45.100 -1.049 0.000 0.952 137 G HN 0.424 nan 8.290 nan 0.000 0.477 138 Q N -0.137 119.592 119.800 -0.118 0.000 2.313 138 Q HA 0.573 4.911 4.340 -0.002 0.000 0.266 138 Q C 0.621 176.767 176.000 0.243 0.000 0.989 138 Q CA 0.713 56.427 55.803 -0.148 0.000 0.890 138 Q CB 1.412 29.948 28.738 -0.337 0.000 1.200 138 Q HN 0.644 nan 8.270 nan 0.000 0.396 139 A N 3.189 126.077 122.820 0.114 0.000 2.211 139 A HA 0.419 4.737 4.320 -0.002 0.000 0.208 139 A C 1.061 178.606 177.584 -0.065 0.000 1.250 139 A CA 0.359 52.427 52.037 0.052 0.000 0.935 139 A CB -0.388 18.595 19.000 -0.029 0.000 0.982 139 A HN 1.225 nan 8.150 nan 0.000 0.490 140 G N -0.008 108.744 108.800 -0.082 0.000 2.369 140 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.286 140 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.286 140 G C 0.345 175.184 174.900 -0.100 0.000 0.938 140 G CA 1.280 46.318 45.100 -0.104 0.000 1.271 140 G HN 0.938 nan 8.290 nan 0.000 0.488 141 H N -0.512 118.394 119.070 -0.273 0.000 2.927 141 H HA 0.616 5.171 4.556 -0.002 0.000 0.255 141 H C 0.841 175.973 175.328 -0.327 0.000 0.974 141 H CA 0.912 56.757 56.048 -0.338 0.000 1.199 141 H CB 0.501 29.948 29.762 -0.525 0.000 1.447 141 H HN 0.441 nan 8.280 nan 0.000 0.467 142 L N -0.140 120.864 121.223 -0.366 0.000 2.775 142 L HA 0.353 4.691 4.340 -0.002 0.000 0.263 142 L C -2.655 174.024 176.870 -0.319 0.000 1.017 142 L CA -2.335 52.285 54.840 -0.366 0.000 0.891 142 L CB 2.534 44.331 42.059 -0.436 0.000 1.482 142 L HN -0.110 nan 8.230 nan 0.000 0.410 143 P HA 0.141 nan 4.420 nan 0.000 0.259 143 P C 0.575 177.551 177.300 -0.540 0.000 1.211 143 P CA 1.048 63.818 63.100 -0.549 0.000 0.810 143 P CB 0.296 31.507 31.700 -0.814 0.000 0.815 144 G N 2.237 110.829 108.800 -0.345 0.000 2.184 144 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.206 144 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.206 144 G C 0.304 175.045 174.900 -0.266 0.000 0.995 144 G CA 0.024 44.897 45.100 -0.377 0.000 0.651 144 G HN 0.661 nan 8.290 nan 0.000 0.511 145 S N 0.073 115.667 115.700 -0.177 0.000 2.552 145 S HA 0.705 5.174 4.470 -0.002 0.000 0.289 145 S C 0.374 174.920 174.600 -0.091 0.000 1.304 145 S CA 1.048 59.136 58.200 -0.186 0.000 1.063 145 S CB 1.887 64.954 63.200 -0.222 0.000 0.848 145 S HN 2.067 nan 8.310 nan 0.000 0.499 146 A N 2.193 124.912 122.820 -0.168 0.000 2.593 146 A HA 0.816 5.135 4.320 -0.002 0.000 0.290 146 A C -0.947 176.650 177.584 0.022 0.000 1.126 146 A CA -1.134 50.857 52.037 -0.078 0.000 0.695 146 A CB 1.083 19.829 19.000 -0.423 0.000 1.290 146 A HN 1.512 nan 8.150 nan 0.000 0.414 147 F N -0.156 119.826 119.950 0.052 0.000 2.507 147 F HA 0.691 5.217 4.527 -0.002 0.000 0.328 147 F C -0.737 175.145 175.800 0.137 0.000 1.136 147 F CA -1.174 56.824 58.000 -0.004 0.000 0.930 147 F CB 1.011 40.054 39.000 0.072 0.000 1.166 147 F HN 0.259 nan 8.300 nan 0.000 0.436 148 V N 4.590 124.632 119.914 0.215 0.000 2.521 148 V HA 0.268 4.387 4.120 -0.002 0.000 0.286 148 V C 0.090 176.290 176.094 0.176 0.000 1.034 148 V CA -0.491 61.889 62.300 0.133 0.000 1.045 148 V CB 0.967 32.898 31.823 0.180 0.000 0.974 148 V HN 0.722 nan 8.190 nan 0.000 0.480 149 V N 4.518 124.443 119.914 0.018 0.000 2.398 149 V HA 0.812 4.931 4.120 -0.002 0.000 0.286 149 V C 0.271 176.397 176.094 0.053 0.000 1.026 149 V CA -0.354 61.997 62.300 0.085 0.000 0.868 149 V CB 1.522 33.370 31.823 0.042 0.000 0.982 149 V HN 1.011 nan 8.190 nan 0.000 0.443 150 A N 4.456 127.340 122.820 0.106 0.000 2.359 150 A HA 0.777 5.096 4.320 -0.002 0.000 0.303 150 A C -0.860 176.786 177.584 0.103 0.000 1.066 150 A CA -0.554 51.538 52.037 0.093 0.000 0.730 150 A CB 1.823 20.854 19.000 0.053 0.000 1.211 150 A HN 0.616 nan 8.150 nan 0.000 0.439 151 Q N 1.415 121.284 119.800 0.114 0.000 2.365 151 Q HA 0.741 5.079 4.340 -0.002 0.000 0.269 151 Q C -0.604 175.412 176.000 0.028 0.000 1.061 151 Q CA -0.150 55.693 55.803 0.066 0.000 0.816 151 Q CB 2.220 30.993 28.738 0.059 0.000 1.325 151 Q HN 1.627 nan 8.270 nan 0.000 0.446 152 G N 1.608 110.412 108.800 0.007 0.000 2.429 152 G HA2 0.270 4.229 3.960 -0.002 0.000 0.300 152 G HA3 0.270 4.229 3.960 -0.002 0.000 0.300 152 G C -1.302 173.592 174.900 -0.010 0.000 1.598 152 G CA -0.379 44.716 45.100 -0.007 0.000 0.863 152 G HN 0.694 nan 8.290 nan 0.000 0.614 153 E N -0.513 119.677 120.200 -0.016 0.000 2.320 153 E HA -0.218 4.131 4.350 -0.002 0.000 0.234 153 E C 1.451 178.042 176.600 -0.014 0.000 1.183 153 E CA 1.269 57.660 56.400 -0.015 0.000 0.713 153 E CB -1.371 28.322 29.700 -0.012 0.000 1.226 153 E HN 2.540 nan 8.360 nan 0.000 0.382 154 G N -0.147 108.642 108.800 -0.018 0.000 2.200 154 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.267 154 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.267 154 G C 0.284 175.178 174.900 -0.010 0.000 0.993 154 G CA 1.059 46.149 45.100 -0.017 0.000 0.701 154 G HN 0.264 nan 8.290 nan 0.000 0.524 155 R N -0.683 119.813 120.500 -0.005 0.000 2.832 155 R HA 0.744 5.083 4.340 -0.002 0.000 0.271 155 R C -0.832 175.475 176.300 0.013 0.000 0.996 155 R CA -0.336 55.765 56.100 0.002 0.000 0.977 155 R CB 1.781 32.081 30.300 0.001 0.000 1.168 155 R HN 0.123 nan 8.270 nan 0.000 0.482 156 T N 2.074 116.640 114.554 0.021 0.000 2.991 156 T HA 0.379 4.728 4.350 -0.002 0.000 0.303 156 T C -1.244 173.484 174.700 0.047 0.000 1.015 156 T CA -0.593 61.532 62.100 0.040 0.000 1.007 156 T CB 1.440 70.334 68.868 0.043 0.000 1.034 156 T HN 0.347 nan 8.240 nan 0.000 0.446 157 L N 4.253 125.515 121.223 0.065 0.000 2.365 157 L HA 0.913 5.252 4.340 -0.002 0.000 0.273 157 L C -1.377 175.569 176.870 0.127 0.000 1.000 157 L CA -0.561 54.325 54.840 0.078 0.000 0.819 157 L CB 1.688 43.784 42.059 0.062 0.000 1.284 157 L HN 0.453 nan 8.230 nan 0.000 0.418 158 V N 5.074 125.081 119.914 0.155 0.000 2.555 158 V HA 0.382 4.501 4.120 -0.002 0.000 0.302 158 V C -1.243 175.049 176.094 0.329 0.000 1.038 158 V CA -0.458 61.991 62.300 0.247 0.000 0.887 158 V CB 1.640 33.580 31.823 0.194 0.000 0.991 158 V HN 0.755 nan 8.190 nan 0.000 0.434 159 Y N 3.822 124.265 120.300 0.239 0.000 2.555 159 Y HA 0.275 4.824 4.550 -0.002 0.000 0.326 159 Y C 1.576 177.603 175.900 0.211 0.000 0.984 159 Y CA -0.147 58.048 58.100 0.159 0.000 1.298 159 Y CB 1.656 40.174 38.460 0.097 0.000 1.094 159 Y HN 0.831 nan 8.280 nan 0.000 0.500 160 S N 3.739 119.468 115.700 0.048 0.000 2.421 160 S HA -0.158 4.311 4.470 -0.002 0.000 0.239 160 S C 1.366 175.608 174.600 -0.596 0.000 1.054 160 S CA 1.492 59.445 58.200 -0.412 0.000 1.035 160 S CB -1.106 61.769 63.200 -0.542 0.000 0.840 160 S HN 1.625 nan 8.310 nan 0.000 0.475 161 G N 1.326 109.547 108.800 -0.965 0.000 2.575 161 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.267 161 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.267 161 G C -1.008 173.551 174.900 -0.568 0.000 1.264 161 G CA 0.243 44.842 45.100 -0.836 0.000 0.935 161 G HN 0.594 nan 8.290 nan 0.000 0.568 162 D N 0.489 120.509 120.400 -0.632 0.000 2.349 162 D HA 0.603 5.242 4.640 -0.002 0.000 0.232 162 D C 0.756 176.554 176.300 -0.836 0.000 1.071 162 D CA -0.512 52.991 54.000 -0.828 0.000 0.832 162 D CB 1.310 41.407 40.800 -1.172 0.000 1.086 162 D HN 0.398 nan 8.370 nan 0.000 0.504 163 L N 1.172 121.981 121.223 -0.689 0.000 2.475 163 L HA 0.572 4.911 4.340 -0.002 0.000 0.212 163 L C 1.437 178.083 176.870 -0.373 0.000 1.204 163 L CA 0.060 54.567 54.840 -0.555 0.000 0.843 163 L CB 0.239 41.922 42.059 -0.627 0.000 1.360 163 L HN 0.434 nan 8.230 nan 0.000 0.527 164 G N -1.523 107.142 108.800 -0.224 0.000 2.605 164 G HA2 0.282 4.241 3.960 -0.002 0.000 0.296 164 G HA3 0.282 4.241 3.960 -0.002 0.000 0.296 164 G C -0.951 173.881 174.900 -0.114 0.000 1.304 164 G CA -0.695 44.344 45.100 -0.102 0.000 0.941 164 G HN 0.552 nan 8.290 nan 0.000 0.475 165 N N 0.540 119.173 118.700 -0.113 0.000 2.434 165 N HA 0.005 4.744 4.740 -0.002 0.000 0.273 165 N C 1.584 177.020 175.510 -0.123 0.000 1.210 165 N CA -0.437 52.540 53.050 -0.122 0.000 0.992 165 N CB 0.300 38.663 38.487 -0.207 0.000 1.355 165 N HN 0.420 nan 8.380 nan 0.000 0.495 166 R N 2.542 122.997 120.500 -0.075 0.000 2.447 166 R HA -0.140 4.199 4.340 -0.002 0.000 0.215 166 R C -0.287 175.982 176.300 -0.052 0.000 1.130 166 R CA 1.201 57.269 56.100 -0.053 0.000 1.075 166 R CB -0.021 30.269 30.300 -0.016 0.000 0.824 166 R HN 0.688 nan 8.270 nan 0.000 0.484 167 E N -0.662 119.483 120.200 -0.091 0.000 2.562 167 E HA 0.095 4.443 4.350 -0.002 0.000 0.214 167 E C -0.173 176.293 176.600 -0.223 0.000 0.979 167 E CA -0.142 56.211 56.400 -0.078 0.000 1.002 167 E CB 0.741 30.431 29.700 -0.015 0.000 1.048 167 E HN 0.230 nan 8.360 nan 0.000 0.488 168 K N 0.454 120.631 120.400 -0.372 0.000 2.526 168 K HA 0.243 4.562 4.320 -0.002 0.000 0.256 168 K C -0.006 176.449 176.600 -0.241 0.000 1.035 168 K CA -0.492 55.400 56.287 -0.659 0.000 1.011 168 K CB 0.592 32.687 32.500 -0.675 0.000 1.343 168 K HN -0.189 nan 8.250 nan 0.000 0.510 169 D N -0.611 119.702 120.400 -0.145 0.000 2.525 169 D HA 0.069 4.707 4.640 -0.002 0.000 0.231 169 D C 1.118 177.364 176.300 -0.090 0.000 1.216 169 D CA 0.141 54.146 54.000 0.009 0.000 0.813 169 D CB 0.725 41.657 40.800 0.220 0.000 1.108 169 D HN 0.077 nan 8.370 nan 0.000 0.524 170 V N 0.312 120.123 119.914 -0.172 0.000 2.535 170 V HA 0.039 4.158 4.120 -0.002 0.000 0.246 170 V C 0.684 176.812 176.094 0.058 0.000 1.045 170 V CA 1.044 63.233 62.300 -0.185 0.000 1.058 170 V CB 0.077 31.848 31.823 -0.087 0.000 0.689 170 V HN 0.023 nan 8.190 nan 0.000 0.461 171 L N 0.250 121.481 121.223 0.014 0.000 2.303 171 L HA 0.518 4.856 4.340 -0.002 0.000 0.266 171 L C -2.321 174.530 176.870 -0.031 0.000 1.011 171 L CA -1.932 52.921 54.840 0.022 0.000 0.818 171 L CB 1.106 43.138 42.059 -0.045 0.000 1.326 171 L HN -0.065 nan 8.230 nan 0.000 0.435 172 P HA 0.058 nan 4.420 nan 0.000 0.272 172 P C -1.104 176.154 177.300 -0.070 0.000 1.230 172 P CA -0.387 62.673 63.100 -0.068 0.000 0.788 172 P CB 0.561 32.194 31.700 -0.112 0.000 0.949 173 D N 2.109 122.478 120.400 -0.051 0.000 2.382 173 D HA 0.153 4.792 4.640 -0.002 0.000 0.240 173 D C -2.027 174.257 176.300 -0.028 0.000 1.146 173 D CA -0.549 53.431 54.000 -0.034 0.000 0.897 173 D CB -0.290 40.502 40.800 -0.013 0.000 1.197 173 D HN 0.256 nan 8.370 nan 0.000 0.432 174 P HA 0.085 nan 4.420 nan 0.000 0.278 174 P C -0.386 176.999 177.300 0.142 0.000 1.238 174 P CA -0.351 62.788 63.100 0.066 0.000 0.794 174 P CB 0.901 32.621 31.700 0.034 0.000 0.955 175 S N 2.324 118.170 115.700 0.243 0.000 2.617 175 S HA 0.327 4.796 4.470 -0.002 0.000 0.269 175 S C -0.022 174.697 174.600 0.199 0.000 1.292 175 S CA -0.607 57.729 58.200 0.227 0.000 1.010 175 S CB -0.140 63.221 63.200 0.269 0.000 0.944 175 S HN 0.246 nan 8.310 nan 0.000 0.536 176 L N 4.460 125.685 121.223 0.003 0.000 2.418 176 L HA 0.429 4.768 4.340 -0.002 0.000 0.265 176 L C -1.625 175.015 176.870 -0.383 0.000 1.143 176 L CA -1.809 52.845 54.840 -0.310 0.000 0.809 176 L CB 0.813 42.728 42.059 -0.239 0.000 1.124 176 L HN 0.613 nan 8.230 nan 0.000 0.456 177 P HA 0.335 nan 4.420 nan 0.000 0.278 177 P C -2.725 174.393 177.300 -0.303 0.000 1.266 177 P CA -1.521 61.195 63.100 -0.641 0.000 0.807 177 P CB 0.403 31.295 31.700 -1.346 0.000 1.094 178 P HA 0.216 nan 4.420 nan 0.000 0.284 178 P C -0.372 176.880 177.300 -0.080 0.000 1.258 178 P CA -0.689 62.382 63.100 -0.048 0.000 0.824 178 P CB 0.620 32.351 31.700 0.052 0.000 1.038 179 L N 1.668 122.854 121.223 -0.062 0.000 2.700 179 L HA 0.265 4.604 4.340 -0.002 0.000 0.272 179 L C -0.061 176.791 176.870 -0.030 0.000 1.176 179 L CA 0.413 55.219 54.840 -0.057 0.000 0.961 179 L CB -1.059 40.976 42.059 -0.040 0.000 1.249 179 L HN 0.524 nan 8.230 nan 0.000 0.487 180 A N 4.066 126.866 122.820 -0.033 0.000 2.288 180 A HA 0.509 4.827 4.320 -0.002 0.000 0.328 180 A C 0.603 178.187 177.584 -0.001 0.000 1.123 180 A CA -0.457 51.579 52.037 -0.002 0.000 0.861 180 A CB 0.582 19.590 19.000 0.013 0.000 1.272 180 A HN 0.741 nan 8.150 nan 0.000 0.490 181 D N -1.328 119.077 120.400 0.009 0.000 2.271 181 D HA 0.183 4.822 4.640 -0.002 0.000 0.206 181 D C -0.277 176.028 176.300 0.009 0.000 0.967 181 D CA 1.075 55.078 54.000 0.006 0.000 0.867 181 D CB 0.368 41.172 40.800 0.006 0.000 0.960 181 D HN 0.280 nan 8.370 nan 0.000 0.509 182 L N -0.081 121.152 121.223 0.018 0.000 2.513 182 L HA 0.421 4.760 4.340 -0.002 0.000 0.261 182 L C -1.876 175.021 176.870 0.044 0.000 0.945 182 L CA -0.756 54.097 54.840 0.023 0.000 0.848 182 L CB 2.336 44.404 42.059 0.015 0.000 1.334 182 L HN -0.317 nan 8.230 nan 0.000 0.407 183 V N 5.290 125.238 119.914 0.055 0.000 2.447 183 V HA 0.409 4.527 4.120 -0.002 0.000 0.292 183 V C -0.581 175.578 176.094 0.108 0.000 1.021 183 V CA -0.432 61.930 62.300 0.104 0.000 0.850 183 V CB 1.503 33.398 31.823 0.119 0.000 1.005 183 V HN 0.711 nan 8.190 nan 0.000 0.426 184 L N 5.737 127.030 121.223 0.116 0.000 2.334 184 L HA 0.764 5.103 4.340 -0.002 0.000 0.286 184 L C 0.459 177.433 176.870 0.173 0.000 1.108 184 L CA 0.513 55.393 54.840 0.067 0.000 0.875 184 L CB 0.177 42.181 42.059 -0.092 0.000 1.246 184 L HN 0.753 nan 8.230 nan 0.000 0.439 185 A N 4.377 127.268 122.820 0.118 0.000 2.322 185 A HA 0.709 5.028 4.320 -0.002 0.000 0.327 185 A C -0.285 177.327 177.584 0.047 0.000 1.134 185 A CA -0.668 51.410 52.037 0.068 0.000 0.831 185 A CB 0.754 19.796 19.000 0.070 0.000 1.288 185 A HN 0.746 nan 8.150 nan 0.000 0.472 186 E N -0.571 119.611 120.200 -0.031 0.000 2.385 186 E HA 0.589 4.938 4.350 -0.002 0.000 0.254 186 E C 0.410 177.028 176.600 0.029 0.000 1.228 186 E CA -0.231 56.187 56.400 0.030 0.000 0.956 186 E CB 0.803 30.454 29.700 -0.081 0.000 1.116 186 E HN 0.733 nan 8.360 nan 0.000 0.507 187 G N -0.290 108.561 108.800 0.086 0.000 4.541 187 G HA2 -0.016 3.942 3.960 -0.002 0.000 0.246 187 G HA3 -0.016 3.942 3.960 -0.002 0.000 0.246 187 G C 0.734 175.700 174.900 0.109 0.000 1.034 187 G CA 0.296 45.440 45.100 0.074 0.000 0.818 187 G HN 0.492 nan 8.290 nan 0.000 0.359 188 T N 0.691 115.349 114.554 0.173 0.000 2.656 188 T HA -0.303 4.046 4.350 -0.002 0.000 0.262 188 T C 1.105 175.934 174.700 0.215 0.000 1.070 188 T CA 1.781 64.018 62.100 0.229 0.000 1.160 188 T CB -0.312 68.789 68.868 0.389 0.000 0.855 188 T HN 0.312 nan 8.240 nan 0.000 0.456 189 Y N 0.808 121.090 120.300 -0.030 0.000 2.722 189 Y HA 0.538 5.087 4.550 -0.002 0.000 0.314 189 Y C 1.555 177.426 175.900 -0.049 0.000 1.008 189 Y CA -1.528 56.541 58.100 -0.052 0.000 1.294 189 Y CB -0.087 38.309 38.460 -0.107 0.000 1.231 189 Y HN 0.222 nan 8.280 nan 0.000 0.558 190 G N -0.114 108.741 108.800 0.092 0.000 3.094 190 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.208 190 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.208 190 G C 0.788 175.708 174.900 0.035 0.000 1.189 190 G CA 0.741 45.873 45.100 0.054 0.000 0.856 190 G HN 0.465 nan 8.290 nan 0.000 0.510 191 D N -0.981 119.435 120.400 0.027 0.000 2.479 191 D HA 0.075 4.714 4.640 -0.002 0.000 0.221 191 D C 0.930 177.242 176.300 0.020 0.000 1.104 191 D CA -0.276 53.733 54.000 0.015 0.000 0.849 191 D CB 0.255 41.052 40.800 -0.004 0.000 1.072 191 D HN 0.509 nan 8.370 nan 0.000 0.502 192 R N -0.551 119.966 120.500 0.030 0.000 2.579 192 R HA 0.460 4.798 4.340 -0.002 0.000 0.260 192 R C -3.287 173.017 176.300 0.008 0.000 1.103 192 R CA -1.296 54.822 56.100 0.030 0.000 0.942 192 R CB 1.286 31.609 30.300 0.038 0.000 1.251 192 R HN -0.229 nan 8.270 nan 0.000 0.450 193 P HA 0.150 nan 4.420 nan 0.000 0.293 193 P C -0.704 176.561 177.300 -0.059 0.000 1.298 193 P CA -0.191 62.888 63.100 -0.035 0.000 0.757 193 P CB 0.570 32.288 31.700 0.031 0.000 1.262 194 H N -1.018 118.117 119.070 0.110 0.000 2.585 194 H HA 0.323 4.878 4.556 -0.002 0.000 0.338 194 H C 0.266 175.668 175.328 0.124 0.000 1.295 194 H CA -0.547 55.577 56.048 0.126 0.000 1.356 194 H CB 0.926 30.739 29.762 0.085 0.000 1.736 194 H HN 0.301 nan 8.280 nan 0.000 0.629 195 R N 1.999 122.691 120.500 0.320 0.000 2.205 195 R HA 0.219 4.558 4.340 -0.002 0.000 0.342 195 R C -2.579 173.849 176.300 0.213 0.000 1.058 195 R CA -1.469 54.766 56.100 0.226 0.000 0.904 195 R CB -0.113 30.318 30.300 0.219 0.000 1.089 195 R HN 0.260 nan 8.270 nan 0.000 0.471 196 P HA -0.237 nan 4.420 nan 0.000 0.264 196 P C -0.266 177.167 177.300 0.223 0.000 1.139 196 P CA 0.862 64.066 63.100 0.173 0.000 0.754 196 P CB 0.236 32.014 31.700 0.131 0.000 0.737 197 Y N 4.309 124.640 120.300 0.052 0.000 2.070 197 Y HA -0.361 4.188 4.550 -0.002 0.000 0.280 197 Y C 2.323 178.252 175.900 0.048 0.000 1.148 197 Y CA 1.051 59.169 58.100 0.029 0.000 1.125 197 Y CB -0.031 38.421 38.460 -0.014 0.000 0.975 197 Y HN 0.258 nan 8.280 nan 0.000 0.492 198 R N 0.740 121.261 120.500 0.035 0.000 2.222 198 R HA -0.304 4.035 4.340 -0.002 0.000 0.235 198 R C 1.991 178.263 176.300 -0.047 0.000 1.112 198 R CA 2.426 58.494 56.100 -0.052 0.000 0.897 198 R CB -1.662 28.655 30.300 0.027 0.000 0.882 198 R HN 0.715 nan 8.270 nan 0.000 0.429 199 E N -0.028 120.189 120.200 0.028 0.000 2.160 199 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 199 E C 1.505 178.143 176.600 0.063 0.000 0.991 199 E CA 1.666 58.093 56.400 0.045 0.000 0.810 199 E CB -0.524 29.216 29.700 0.067 0.000 0.742 199 E HN 0.251 nan 8.360 nan 0.000 0.466 200 T N 0.596 115.208 114.554 0.096 0.000 3.035 200 T HA -0.020 4.329 4.350 -0.002 0.000 0.268 200 T C 1.818 176.614 174.700 0.159 0.000 1.109 200 T CA 0.960 63.172 62.100 0.186 0.000 1.119 200 T CB 0.116 69.178 68.868 0.324 0.000 0.900 200 T HN 0.088 nan 8.240 nan 0.000 0.503 201 V N 2.187 122.056 119.914 -0.076 0.000 2.426 201 V HA -0.071 4.048 4.120 -0.002 0.000 0.242 201 V C 2.623 178.719 176.094 0.003 0.000 1.036 201 V CA 1.254 63.448 62.300 -0.176 0.000 1.044 201 V CB -0.549 30.972 31.823 -0.503 0.000 0.688 201 V HN 0.468 nan 8.190 nan 0.000 0.462 202 R N 1.402 121.898 120.500 -0.007 0.000 2.070 202 R HA -0.193 4.146 4.340 -0.002 0.000 0.233 202 R C 2.191 178.522 176.300 0.052 0.000 1.137 202 R CA 2.037 58.154 56.100 0.028 0.000 0.945 202 R CB -0.872 29.439 30.300 0.020 0.000 0.845 202 R HN 0.550 nan 8.270 nan 0.000 0.430 203 E N 0.203 120.436 120.200 0.055 0.000 2.219 203 E HA -0.240 4.109 4.350 -0.002 0.000 0.198 203 E C 1.599 178.219 176.600 0.034 0.000 0.998 203 E CA 1.302 57.720 56.400 0.030 0.000 0.818 203 E CB -0.148 29.579 29.700 0.046 0.000 0.741 203 E HN 0.495 nan 8.360 nan 0.000 0.477 204 F N 0.662 120.592 119.950 -0.032 0.000 2.128 204 F HA -0.061 4.465 4.527 -0.002 0.000 0.295 204 F C 1.890 177.664 175.800 -0.044 0.000 1.100 204 F CA 1.094 59.069 58.000 -0.043 0.000 1.260 204 F CB -0.087 38.925 39.000 0.019 0.000 1.009 204 F HN -0.044 nan 8.300 nan 0.000 0.476 205 L N 0.189 121.473 121.223 0.102 0.000 2.131 205 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 205 L C 2.251 179.067 176.870 -0.090 0.000 1.092 205 L CA 1.434 56.275 54.840 0.002 0.000 0.759 205 L CB -0.802 41.300 42.059 0.072 0.000 0.903 205 L HN 0.243 nan 8.230 nan 0.000 0.435 206 E N 0.664 120.816 120.200 -0.079 0.000 2.031 206 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 206 E C 1.923 178.432 176.600 -0.151 0.000 0.994 206 E CA 1.120 57.464 56.400 -0.093 0.000 0.800 206 E CB -0.123 29.530 29.700 -0.078 0.000 0.752 206 E HN 0.487 nan 8.360 nan 0.000 0.447 207 I N 1.322 121.758 120.570 -0.222 0.000 3.454 207 I HA -0.141 4.028 4.170 -0.002 0.000 0.297 207 I C 1.501 177.451 176.117 -0.278 0.000 1.298 207 I CA 0.431 61.574 61.300 -0.262 0.000 1.297 207 I CB -0.086 37.724 38.000 -0.317 0.000 1.017 207 I HN 0.122 nan 8.210 nan 0.000 0.528 208 L N -0.615 120.453 121.223 -0.259 0.000 2.526 208 L HA 0.100 4.438 4.340 -0.002 0.000 0.210 208 L C 2.099 178.895 176.870 -0.123 0.000 1.048 208 L CA 0.398 55.102 54.840 -0.227 0.000 0.852 208 L CB 0.008 41.917 42.059 -0.250 0.000 1.128 208 L HN 0.093 nan 8.230 nan 0.000 0.482 209 E N -0.000 120.142 120.200 -0.097 0.000 2.285 209 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 209 E C 1.691 178.259 176.600 -0.053 0.000 0.997 209 E CA 0.331 56.695 56.400 -0.060 0.000 0.845 209 E CB 0.313 29.986 29.700 -0.044 0.000 0.782 209 E HN 0.090 nan 8.360 nan 0.000 0.491 210 K N 0.660 121.021 120.400 -0.065 0.000 2.243 210 K HA -0.031 4.288 4.320 -0.002 0.000 0.201 210 K C 2.039 178.613 176.600 -0.043 0.000 1.051 210 K CA 1.394 57.651 56.287 -0.051 0.000 0.970 210 K CB 0.181 32.646 32.500 -0.058 0.000 0.755 210 K HN 0.228 nan 8.250 nan 0.000 0.465 211 T N -2.180 112.341 114.554 -0.054 0.000 3.034 211 T HA 0.144 4.493 4.350 -0.002 0.000 0.248 211 T C 2.063 176.740 174.700 -0.039 0.000 1.040 211 T CA -0.004 62.071 62.100 -0.043 0.000 1.107 211 T CB -0.067 68.771 68.868 -0.050 0.000 0.932 211 T HN 0.023 nan 8.240 nan 0.000 0.474 212 L N 1.213 122.410 121.223 -0.045 0.000 2.270 212 L HA 0.181 4.520 4.340 -0.002 0.000 0.210 212 L C 2.410 179.267 176.870 -0.021 0.000 1.104 212 L CA 0.592 55.414 54.840 -0.030 0.000 0.804 212 L CB -0.245 41.794 42.059 -0.033 0.000 0.937 212 L HN 0.261 nan 8.230 nan 0.000 0.450 213 S N -0.319 115.367 115.700 -0.024 0.000 2.603 213 S HA -0.072 4.397 4.470 -0.002 0.000 0.220 213 S C 1.263 175.854 174.600 -0.015 0.000 0.967 213 S CA 0.270 58.460 58.200 -0.017 0.000 0.920 213 S CB -0.070 63.118 63.200 -0.019 0.000 0.773 213 S HN 0.553 nan 8.310 nan 0.000 0.529 214 Q N -0.238 119.552 119.800 -0.016 0.000 2.165 214 Q HA 0.479 4.817 4.340 -0.002 0.000 0.245 214 Q C 0.906 176.899 176.000 -0.011 0.000 0.841 214 Q CA 0.212 56.007 55.803 -0.013 0.000 1.078 214 Q CB 0.112 28.841 28.738 -0.015 0.000 1.169 214 Q HN 0.212 nan 8.270 nan 0.000 0.475 215 G N 0.144 108.938 108.800 -0.009 0.000 2.196 215 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.268 215 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.268 215 G C 0.437 175.331 174.900 -0.010 0.000 0.975 215 G CA 0.035 45.131 45.100 -0.006 0.000 0.648 215 G HN 0.748 nan 8.290 nan 0.000 0.538 216 G N -0.032 108.759 108.800 -0.015 0.000 2.432 216 G HA2 0.536 4.495 3.960 -0.002 0.000 0.257 216 G HA3 0.536 4.495 3.960 -0.002 0.000 0.257 216 G C 0.216 175.103 174.900 -0.023 0.000 1.238 216 G CA -0.153 44.935 45.100 -0.019 0.000 0.838 216 G HN 0.508 nan 8.290 nan 0.000 0.547 217 K N 0.057 120.441 120.400 -0.026 0.000 2.090 217 K HA 0.500 4.818 4.320 -0.002 0.000 0.250 217 K C -0.560 176.014 176.600 -0.043 0.000 1.004 217 K CA -0.633 55.636 56.287 -0.030 0.000 0.919 217 K CB 1.862 34.339 32.500 -0.038 0.000 1.045 217 K HN 0.202 nan 8.250 nan 0.000 0.471 218 V N 2.568 122.456 119.914 -0.043 0.000 2.409 218 V HA 0.223 4.342 4.120 -0.002 0.000 0.291 218 V C -0.933 175.131 176.094 -0.051 0.000 1.020 218 V CA -0.928 61.336 62.300 -0.059 0.000 0.848 218 V CB 1.202 32.983 31.823 -0.071 0.000 0.990 218 V HN 0.451 nan 8.190 nan 0.000 0.430 219 L N 6.521 127.702 121.223 -0.069 0.000 2.262 219 L HA 0.574 4.913 4.340 -0.002 0.000 0.288 219 L C -0.299 176.538 176.870 -0.055 0.000 1.035 219 L CA 0.256 55.060 54.840 -0.059 0.000 0.820 219 L CB 0.966 42.980 42.059 -0.075 0.000 1.204 219 L HN 0.509 nan 8.230 nan 0.000 0.424 220 I N 6.462 127.031 120.570 -0.001 0.000 2.542 220 I HA 0.281 4.450 4.170 -0.002 0.000 0.278 220 I C -2.352 173.798 176.117 0.056 0.000 1.069 220 I CA -1.483 59.839 61.300 0.036 0.000 1.100 220 I CB 2.089 40.141 38.000 0.086 0.000 1.204 220 I HN 0.373 nan 8.210 nan 0.000 0.470 221 P HA 0.256 nan 4.420 nan 0.000 0.280 221 P C -0.503 176.784 177.300 -0.022 0.000 1.244 221 P CA 0.091 63.203 63.100 0.021 0.000 0.784 221 P CB 1.599 33.318 31.700 0.032 0.000 0.913 222 T N -0.357 114.151 114.554 -0.077 0.000 2.838 222 T HA 0.649 4.998 4.350 -0.002 0.000 0.292 222 T C -0.541 174.034 174.700 -0.207 0.000 1.113 222 T CA -0.654 61.395 62.100 -0.085 0.000 1.008 222 T CB 0.685 69.599 68.868 0.078 0.000 1.259 222 T HN 0.051 nan 8.240 nan 0.000 0.520 223 F N 0.589 120.584 119.950 0.075 0.000 2.397 223 F HA 0.622 5.148 4.527 -0.002 0.000 0.331 223 F C 1.382 177.208 175.800 0.043 0.000 1.090 223 F CA -1.090 56.946 58.000 0.061 0.000 1.065 223 F CB 1.084 40.125 39.000 0.068 0.000 1.184 223 F HN 0.838 nan 8.300 nan 0.000 0.499 224 A N 2.538 125.489 122.820 0.219 0.000 2.305 224 A HA 0.426 4.745 4.320 -0.002 0.000 0.236 224 A C 0.269 177.924 177.584 0.119 0.000 1.392 224 A CA 0.317 52.427 52.037 0.122 0.000 1.205 224 A CB -1.250 17.805 19.000 0.092 0.000 0.881 224 A HN 0.566 nan 8.150 nan 0.000 0.558 225 V N -1.911 118.093 119.914 0.149 0.000 6.997 225 V HA 0.189 4.308 4.120 -0.002 0.000 0.248 225 V C 1.737 177.883 176.094 0.087 0.000 1.621 225 V CA 0.228 62.601 62.300 0.123 0.000 0.743 225 V CB -0.162 31.754 31.823 0.155 0.000 1.826 225 V HN 0.378 nan 8.190 nan 0.000 0.339 226 E N 0.759 121.015 120.200 0.093 0.000 2.019 226 E HA -0.258 4.091 4.350 -0.002 0.000 0.208 226 E C 2.028 178.652 176.600 0.040 0.000 1.030 226 E CA 2.327 58.763 56.400 0.059 0.000 0.856 226 E CB -0.437 29.250 29.700 -0.021 0.000 0.781 226 E HN 0.381 nan 8.360 nan 0.000 0.471 227 R N 0.438 121.005 120.500 0.112 0.000 2.196 227 R HA -0.253 4.085 4.340 -0.002 0.000 0.244 227 R C 2.323 178.685 176.300 0.103 0.000 1.121 227 R CA 2.292 58.489 56.100 0.163 0.000 0.930 227 R CB -1.542 28.943 30.300 0.308 0.000 0.890 227 R HN 0.408 nan 8.270 nan 0.000 0.435 228 A N 0.511 123.379 122.820 0.079 0.000 1.863 228 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 228 A C 1.998 179.532 177.584 -0.084 0.000 1.233 228 A CA 2.347 54.393 52.037 0.014 0.000 0.655 228 A CB -0.844 18.150 19.000 -0.010 0.000 0.839 228 A HN 0.433 nan 8.150 nan 0.000 0.454 229 Q N -0.592 119.034 119.800 -0.289 0.000 2.181 229 Q HA -0.225 4.114 4.340 -0.002 0.000 0.205 229 Q C 1.874 177.599 176.000 -0.458 0.000 0.980 229 Q CA 1.836 57.270 55.803 -0.616 0.000 0.862 229 Q CB -0.603 27.257 28.738 -1.464 0.000 0.905 229 Q HN 0.923 nan 8.270 nan 0.000 0.429 230 E N 0.398 120.473 120.200 -0.209 0.000 2.028 230 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 230 E C 1.944 178.670 176.600 0.210 0.000 0.988 230 E CA 0.625 57.037 56.400 0.020 0.000 0.799 230 E CB 0.070 29.775 29.700 0.008 0.000 0.755 230 E HN 0.153 nan 8.360 nan 0.000 0.447 231 I N 1.526 122.208 120.570 0.187 0.000 2.113 231 I HA -0.320 3.848 4.170 -0.002 0.000 0.242 231 I C 2.160 178.441 176.117 0.274 0.000 1.057 231 I CA 1.445 62.897 61.300 0.254 0.000 1.314 231 I CB -1.168 36.964 38.000 0.220 0.000 1.022 231 I HN 0.316 nan 8.210 nan 0.000 0.408 232 L N -0.774 120.604 121.223 0.258 0.000 2.885 232 L HA -0.199 4.140 4.340 -0.002 0.000 0.258 232 L C 1.761 178.906 176.870 0.458 0.000 1.146 232 L CA 0.440 55.458 54.840 0.296 0.000 0.922 232 L CB -0.791 41.402 42.059 0.223 0.000 1.138 232 L HN 0.292 nan 8.230 nan 0.000 0.431 233 Y N -1.019 119.472 120.300 0.319 0.000 2.697 233 Y HA 0.038 4.587 4.550 -0.001 0.000 0.268 233 Y C 2.010 178.049 175.900 0.232 0.000 1.092 233 Y CA 0.328 58.602 58.100 0.291 0.000 1.304 233 Y CB 0.226 38.893 38.460 0.345 0.000 1.446 233 Y HN -0.152 nan 8.280 nan 0.000 0.491 234 V N 2.289 122.356 119.914 0.255 0.000 3.330 234 V HA -0.219 3.900 4.120 -0.002 0.000 0.273 234 V C 1.471 177.636 176.094 0.118 0.000 1.179 234 V CA 1.468 63.810 62.300 0.071 0.000 1.174 234 V CB -1.346 30.430 31.823 -0.079 0.000 0.794 234 V HN 0.371 nan 8.190 nan 0.000 0.527 235 L N -1.491 119.835 121.223 0.173 0.000 2.416 235 L HA 0.114 4.453 4.340 -0.002 0.000 0.188 235 L C 2.289 179.221 176.870 0.103 0.000 1.145 235 L CA 0.755 55.700 54.840 0.174 0.000 0.826 235 L CB -0.836 41.346 42.059 0.206 0.000 1.064 235 L HN 0.248 nan 8.230 nan 0.000 0.490 236 Y N 1.868 122.161 120.300 -0.011 0.000 2.538 236 Y HA -0.253 4.296 4.550 -0.002 0.000 0.287 236 Y C 2.255 178.069 175.900 -0.143 0.000 1.157 236 Y CA 1.765 59.821 58.100 -0.074 0.000 1.338 236 Y CB -0.239 38.171 38.460 -0.083 0.000 0.970 236 Y HN 0.335 nan 8.280 nan 0.000 0.564 237 T N -5.059 109.396 114.554 -0.164 0.000 3.023 237 T HA 0.150 4.499 4.350 -0.002 0.000 0.253 237 T C 0.381 174.943 174.700 -0.229 0.000 1.038 237 T CA 0.591 62.547 62.100 -0.240 0.000 0.962 237 T CB -0.153 68.588 68.868 -0.211 0.000 1.018 237 T HN 0.451 nan 8.240 nan 0.000 0.521 238 H N -0.787 118.103 119.070 -0.300 0.000 3.566 238 H HA 0.432 4.987 4.556 -0.002 0.000 0.259 238 H C 1.896 176.917 175.328 -0.510 0.000 1.184 238 H CA -0.266 55.477 56.048 -0.508 0.000 1.107 238 H CB 0.300 29.922 29.762 -0.234 0.000 1.726 238 H HN 0.360 nan 8.280 nan 0.000 0.743 239 G N 0.091 108.762 108.800 -0.216 0.000 2.776 239 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.209 239 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.209 239 G C 0.991 175.813 174.900 -0.130 0.000 1.145 239 G CA 0.542 45.574 45.100 -0.114 0.000 0.791 239 G HN 0.551 nan 8.290 nan 0.000 0.530 240 H N -0.476 118.545 119.070 -0.081 0.000 2.547 240 H HA 0.212 4.767 4.556 -0.002 0.000 0.274 240 H C 1.532 176.822 175.328 -0.063 0.000 1.024 240 H CA 0.080 56.069 56.048 -0.098 0.000 1.155 240 H CB -0.069 29.599 29.762 -0.158 0.000 1.344 240 H HN 0.501 nan 8.280 nan 0.000 0.598 241 R N -0.097 120.376 120.500 -0.044 0.000 2.544 241 R HA 0.347 4.685 4.340 -0.002 0.000 0.426 241 R C -1.105 175.190 176.300 -0.009 0.000 0.943 241 R CA -0.291 55.830 56.100 0.034 0.000 1.162 241 R CB 0.015 30.344 30.300 0.049 0.000 1.588 241 R HN 0.163 nan 8.270 nan 0.000 0.563 242 L N 1.605 122.815 121.223 -0.022 0.000 2.350 242 L HA 0.645 4.984 4.340 -0.002 0.000 0.260 242 L C -2.177 174.687 176.870 -0.009 0.000 1.015 242 L CA -2.572 52.258 54.840 -0.017 0.000 0.821 242 L CB 2.001 44.050 42.059 -0.018 0.000 1.370 242 L HN -0.077 nan 8.230 nan 0.000 0.416 243 P HA 0.082 nan 4.420 nan 0.000 0.269 243 P C -0.821 176.478 177.300 -0.001 0.000 1.209 243 P CA -0.346 62.750 63.100 -0.006 0.000 0.776 243 P CB 0.539 32.234 31.700 -0.009 0.000 0.876 244 R N 1.354 121.855 120.500 0.001 0.000 3.152 244 R HA 0.323 4.662 4.340 -0.002 0.000 0.209 244 R C 0.355 176.660 176.300 0.008 0.000 1.649 244 R CA -0.087 56.015 56.100 0.003 0.000 1.185 244 R CB -0.568 29.733 30.300 0.002 0.000 1.258 244 R HN 0.496 nan 8.270 nan 0.000 0.656 245 A N 3.456 126.282 122.820 0.011 0.000 2.312 245 A HA 0.500 4.819 4.320 -0.002 0.000 0.326 245 A C -2.187 175.409 177.584 0.020 0.000 1.172 245 A CA -1.826 50.225 52.037 0.024 0.000 0.821 245 A CB 0.631 19.646 19.000 0.024 0.000 1.166 245 A HN 0.302 nan 8.150 nan 0.000 0.493 246 P HA 0.276 nan 4.420 nan 0.000 0.280 246 P C -0.820 176.447 177.300 -0.056 0.000 1.300 246 P CA 0.261 63.331 63.100 -0.050 0.000 0.785 246 P CB 0.302 32.014 31.700 0.020 0.000 0.874 247 I N 4.893 125.388 120.570 -0.125 0.000 2.337 247 I HA 0.131 4.300 4.170 -0.002 0.000 0.291 247 I C 0.068 176.091 176.117 -0.157 0.000 1.046 247 I CA -0.585 60.692 61.300 -0.038 0.000 1.324 247 I CB -0.053 37.952 38.000 0.009 0.000 1.409 247 I HN 0.282 nan 8.210 nan 0.000 0.494 248 Y N 6.454 126.751 120.300 -0.005 0.000 2.504 248 Y HA 0.231 4.780 4.550 -0.002 0.000 0.339 248 Y C 0.123 176.019 175.900 -0.007 0.000 0.974 248 Y CA -0.732 57.360 58.100 -0.013 0.000 1.232 248 Y CB 0.827 39.259 38.460 -0.047 0.000 1.108 248 Y HN 0.413 nan 8.280 nan 0.000 0.509 249 L N 5.465 126.743 121.223 0.092 0.000 2.385 249 L HA 0.170 4.509 4.340 -0.002 0.000 0.285 249 L C -0.216 176.704 176.870 0.084 0.000 1.125 249 L CA 0.511 55.393 54.840 0.070 0.000 0.890 249 L CB -0.073 42.005 42.059 0.031 0.000 1.251 249 L HN 0.646 nan 8.230 nan 0.000 0.445 250 D N 3.698 124.155 120.400 0.094 0.000 2.500 250 D HA 0.242 4.881 4.640 -0.002 0.000 0.219 250 D C -0.835 175.505 176.300 0.068 0.000 1.137 250 D CA 0.359 54.420 54.000 0.102 0.000 0.946 250 D CB 0.453 41.341 40.800 0.146 0.000 1.022 250 D HN 0.534 nan 8.370 nan 0.000 0.518 251 S N 3.679 119.404 115.700 0.043 0.000 2.574 251 S HA 0.156 4.624 4.470 -0.002 0.000 0.331 251 S C -2.438 172.167 174.600 0.009 0.000 0.901 251 S CA -0.724 57.490 58.200 0.024 0.000 0.834 251 S CB 1.170 64.384 63.200 0.024 0.000 1.102 251 S HN 0.052 nan 8.310 nan 0.000 0.473 252 P HA -0.062 nan 4.420 nan 0.000 0.215 252 P C 1.734 179.034 177.300 0.001 0.000 1.157 252 P CA 0.901 63.993 63.100 -0.014 0.000 0.863 252 P CB 0.039 31.725 31.700 -0.022 0.000 0.787 253 M N -0.399 119.209 119.600 0.014 0.000 2.067 253 M HA -0.160 4.319 4.480 -0.002 0.000 0.260 253 M C 1.924 178.237 176.300 0.021 0.000 1.069 253 M CA 2.288 57.603 55.300 0.025 0.000 1.117 253 M CB -0.625 32.000 32.600 0.042 0.000 1.334 253 M HN -0.142 nan 8.290 nan 0.000 0.407 254 A N -0.387 122.444 122.820 0.019 0.000 2.186 254 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 254 A C 2.053 179.619 177.584 -0.030 0.000 1.159 254 A CA 1.701 53.737 52.037 -0.001 0.000 0.680 254 A CB -1.312 17.693 19.000 0.009 0.000 0.787 254 A HN 0.716 nan 8.150 nan 0.000 0.467 255 G N -1.268 107.524 108.800 -0.014 0.000 2.545 255 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.212 255 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.212 255 G C 1.626 176.523 174.900 -0.004 0.000 1.144 255 G CA 0.240 45.330 45.100 -0.017 0.000 0.813 255 G HN 0.497 nan 8.290 nan 0.000 0.531 256 R N 0.089 120.594 120.500 0.008 0.000 2.235 256 R HA 0.035 4.374 4.340 -0.002 0.000 0.213 256 R C 2.296 178.622 176.300 0.044 0.000 1.059 256 R CA 0.619 56.734 56.100 0.026 0.000 0.997 256 R CB -0.051 30.265 30.300 0.026 0.000 0.884 256 R HN 0.317 nan 8.270 nan 0.000 0.462 257 V N 0.672 120.603 119.914 0.028 0.000 2.649 257 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 257 V C 2.021 178.140 176.094 0.042 0.000 1.054 257 V CA 0.880 63.217 62.300 0.062 0.000 1.073 257 V CB -0.279 31.548 31.823 0.007 0.000 0.699 257 V HN 0.202 nan 8.190 nan 0.000 0.463 258 L N 0.520 121.705 121.223 -0.063 0.000 2.083 258 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 258 L C 2.462 179.388 176.870 0.094 0.000 1.083 258 L CA 2.072 56.873 54.840 -0.065 0.000 0.752 258 L CB -0.528 41.494 42.059 -0.062 0.000 0.899 258 L HN 0.280 nan 8.230 nan 0.000 0.433 259 S N -0.692 115.060 115.700 0.087 0.000 2.383 259 S HA -0.117 4.351 4.470 -0.002 0.000 0.227 259 S C 1.788 176.480 174.600 0.154 0.000 1.026 259 S CA 1.341 59.605 58.200 0.108 0.000 0.981 259 S CB -0.390 62.853 63.200 0.072 0.000 0.818 259 S HN 0.363 nan 8.310 nan 0.000 0.472 260 L N 0.301 121.628 121.223 0.175 0.000 2.179 260 L HA 0.177 4.516 4.340 -0.002 0.000 0.208 260 L C 1.802 178.836 176.870 0.274 0.000 1.096 260 L CA 1.263 56.212 54.840 0.183 0.000 0.779 260 L CB -0.671 41.474 42.059 0.144 0.000 0.922 260 L HN 0.279 nan 8.230 nan 0.000 0.443 261 Y N 0.207 120.600 120.300 0.155 0.000 2.139 261 Y HA -0.316 4.233 4.550 -0.002 0.000 0.282 261 Y C -0.254 175.866 175.900 0.367 0.000 1.179 261 Y CA 1.936 60.207 58.100 0.286 0.000 1.161 261 Y CB -1.406 37.198 38.460 0.241 0.000 0.970 261 Y HN 0.278 nan 8.280 nan 0.000 0.511 262 P HA -0.186 nan 4.420 nan 0.000 0.215 262 P C 1.038 178.439 177.300 0.168 0.000 1.157 262 P CA 1.900 65.243 63.100 0.405 0.000 0.868 262 P CB -0.065 31.863 31.700 0.381 0.000 0.788 263 R N -1.097 119.494 120.500 0.152 0.000 2.193 263 R HA -0.061 4.278 4.340 -0.002 0.000 0.229 263 R C 0.444 176.783 176.300 0.066 0.000 1.110 263 R CA 0.789 56.940 56.100 0.086 0.000 0.988 263 R CB -0.669 29.678 30.300 0.079 0.000 0.871 263 R HN 0.204 nan 8.270 nan 0.000 0.458 264 L N 0.584 121.861 121.223 0.089 0.000 2.928 264 L HA 0.047 4.386 4.340 -0.002 0.000 0.236 264 L C 1.490 178.386 176.870 0.043 0.000 1.290 264 L CA 0.307 55.213 54.840 0.111 0.000 1.099 264 L CB 0.050 42.063 42.059 -0.076 0.000 1.437 264 L HN -0.097 nan 8.230 nan 0.000 0.493 265 V N 1.599 121.468 119.914 -0.075 0.000 2.233 265 V HA -0.372 3.747 4.120 -0.002 0.000 0.252 265 V C 2.690 178.714 176.094 -0.117 0.000 1.063 265 V CA 2.687 64.839 62.300 -0.247 0.000 1.032 265 V CB -0.121 31.507 31.823 -0.325 0.000 0.645 265 V HN 0.819 nan 8.190 nan 0.000 0.446 266 R N -1.498 118.870 120.500 -0.220 0.000 2.189 266 R HA -0.144 4.195 4.340 -0.002 0.000 0.223 266 R C 1.962 178.056 176.300 -0.343 0.000 1.092 266 R CA 1.899 57.832 56.100 -0.278 0.000 0.989 266 R CB -0.938 29.141 30.300 -0.369 0.000 0.876 266 R HN 0.587 nan 8.270 nan 0.000 0.457 267 Y N 0.529 120.629 120.300 -0.334 0.000 2.584 267 Y HA 0.103 4.652 4.550 -0.002 0.000 0.317 267 Y C 0.171 175.642 175.900 -0.715 0.000 1.208 267 Y CA 0.138 57.931 58.100 -0.512 0.000 1.299 267 Y CB -0.312 37.752 38.460 -0.662 0.000 1.047 267 Y HN -0.076 nan 8.280 nan 0.000 0.506 268 F N -1.779 118.134 119.950 -0.061 0.000 2.697 268 F HA 0.438 4.964 4.527 -0.001 0.000 0.386 268 F C 0.727 176.480 175.800 -0.079 0.000 1.154 268 F CA -1.659 56.301 58.000 -0.067 0.000 1.108 268 F CB 0.111 39.087 39.000 -0.040 0.000 1.429 268 F HN -0.329 nan 8.300 nan 0.000 0.509 269 S N -0.039 115.762 115.700 0.169 0.000 2.617 269 S HA 0.169 4.638 4.470 -0.002 0.000 0.269 269 S C 0.769 175.395 174.600 0.043 0.000 1.292 269 S CA -0.643 57.589 58.200 0.053 0.000 1.010 269 S CB 1.018 64.233 63.200 0.025 0.000 0.944 269 S HN 0.577 nan 8.310 nan 0.000 0.536 270 E N 1.327 121.540 120.200 0.023 0.000 2.086 270 E HA -0.287 4.061 4.350 -0.002 0.000 0.205 270 E C 1.751 178.372 176.600 0.036 0.000 1.027 270 E CA 1.945 58.362 56.400 0.027 0.000 0.830 270 E CB -0.563 29.153 29.700 0.027 0.000 0.751 270 E HN 0.948 nan 8.360 nan 0.000 0.456 271 E N 0.696 120.916 120.200 0.033 0.000 2.037 271 E HA -0.226 4.123 4.350 -0.002 0.000 0.214 271 E C 2.174 178.683 176.600 -0.150 0.000 1.041 271 E CA 2.275 58.683 56.400 0.013 0.000 0.872 271 E CB -0.083 29.653 29.700 0.061 0.000 0.785 271 E HN 0.041 nan 8.360 nan 0.000 0.476 272 V N 0.813 120.624 119.914 -0.173 0.000 2.511 272 V HA -0.310 3.809 4.120 -0.002 0.000 0.257 272 V C 2.274 178.390 176.094 0.037 0.000 1.088 272 V CA 2.299 64.465 62.300 -0.223 0.000 1.098 272 V CB -0.655 31.055 31.823 -0.188 0.000 0.674 272 V HN 0.382 nan 8.190 nan 0.000 0.470 273 Q N -1.238 118.609 119.800 0.078 0.000 2.424 273 Q HA 0.175 4.514 4.340 -0.002 0.000 0.204 273 Q C 2.317 178.433 176.000 0.193 0.000 0.933 273 Q CA 0.787 56.683 55.803 0.156 0.000 0.929 273 Q CB -0.002 28.773 28.738 0.061 0.000 1.037 273 Q HN 0.705 nan 8.270 nan 0.000 0.511 274 A N 0.663 123.577 122.820 0.157 0.000 1.854 274 A HA -0.169 4.150 4.320 -0.002 0.000 0.214 274 A C 1.493 179.257 177.584 0.300 0.000 1.192 274 A CA 1.152 53.318 52.037 0.215 0.000 0.611 274 A CB -0.808 18.340 19.000 0.246 0.000 0.832 274 A HN 0.431 nan 8.150 nan 0.000 0.442 275 H N -2.841 116.296 119.070 0.111 0.000 2.456 275 H HA -0.098 4.457 4.556 -0.002 0.000 0.296 275 H C 1.735 177.056 175.328 -0.013 0.000 1.079 275 H CA 1.121 57.197 56.048 0.047 0.000 1.322 275 H CB -0.114 29.666 29.762 0.029 0.000 1.388 275 H HN 0.528 nan 8.280 nan 0.000 0.538 276 F N 0.306 120.322 119.950 0.110 0.000 2.270 276 F HA -0.079 4.447 4.527 -0.001 0.000 0.295 276 F C 2.234 178.068 175.800 0.057 0.000 1.087 276 F CA 0.321 58.351 58.000 0.051 0.000 1.365 276 F CB -0.124 38.891 39.000 0.025 0.000 1.056 276 F HN 0.051 nan 8.300 nan 0.000 0.506 277 L N 0.115 121.493 121.223 0.259 0.000 2.131 277 L HA -0.145 4.193 4.340 -0.002 0.000 0.210 277 L C 1.535 178.475 176.870 0.117 0.000 1.092 277 L CA 1.684 56.621 54.840 0.161 0.000 0.759 277 L CB -0.656 41.478 42.059 0.125 0.000 0.903 277 L HN 0.060 nan 8.230 nan 0.000 0.435 278 Q N 0.486 120.352 119.800 0.109 0.000 2.244 278 Q HA 0.302 4.641 4.340 -0.002 0.000 0.239 278 Q C 1.065 177.092 176.000 0.046 0.000 0.890 278 Q CA 0.435 56.277 55.803 0.065 0.000 0.964 278 Q CB -0.856 27.913 28.738 0.051 0.000 1.076 278 Q HN 0.477 nan 8.270 nan 0.000 0.447 279 G N 1.980 110.815 108.800 0.058 0.000 2.421 279 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.300 279 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.300 279 G C -0.354 174.523 174.900 -0.037 0.000 0.974 279 G CA 0.506 45.623 45.100 0.028 0.000 1.062 279 G HN 0.310 nan 8.290 nan 0.000 0.514 280 K N 0.239 120.570 120.400 -0.115 0.000 2.637 280 K HA 0.155 4.474 4.320 -0.002 0.000 0.248 280 K C -0.409 175.879 176.600 -0.520 0.000 0.971 280 K CA -1.004 55.167 56.287 -0.194 0.000 0.858 280 K CB 1.195 33.695 32.500 -0.001 0.000 1.170 280 K HN 0.141 nan 8.250 nan 0.000 0.443 281 N N 5.414 123.752 118.700 -0.602 0.000 2.399 281 N HA -0.005 4.734 4.740 -0.002 0.000 0.284 281 N C -1.600 173.361 175.510 -0.914 0.000 1.283 281 N CA -1.111 51.470 53.050 -0.782 0.000 0.972 281 N CB 0.643 38.892 38.487 -0.396 0.000 1.328 281 N HN 0.345 nan 8.380 nan 0.000 0.486 282 P HA -0.059 nan 4.420 nan 0.000 0.250 282 P C -0.373 176.503 177.300 -0.706 0.000 1.239 282 P CA 0.538 63.159 63.100 -0.798 0.000 0.756 282 P CB -0.323 31.258 31.700 -0.199 0.000 1.013 283 F N -0.367 119.419 119.950 -0.273 0.000 2.791 283 F HA 0.344 4.870 4.527 -0.002 0.000 0.316 283 F C 1.075 176.788 175.800 -0.145 0.000 1.134 283 F CA -0.440 57.508 58.000 -0.087 0.000 1.222 283 F CB 0.483 39.452 39.000 -0.052 0.000 1.034 283 F HN -0.237 nan 8.300 nan 0.000 0.516 284 R N 1.513 121.914 120.500 -0.164 0.000 2.653 284 R HA 0.238 4.577 4.340 -0.002 0.000 0.269 284 R C -2.738 173.548 176.300 -0.023 0.000 1.603 284 R CA -1.398 54.648 56.100 -0.090 0.000 1.671 284 R CB 0.741 30.969 30.300 -0.121 0.000 1.300 284 R HN -0.082 nan 8.270 nan 0.000 0.668 285 P HA -0.012 nan 4.420 nan 0.000 0.270 285 P C -0.149 177.227 177.300 0.127 0.000 1.223 285 P CA -0.108 63.137 63.100 0.242 0.000 0.785 285 P CB 0.773 32.598 31.700 0.209 0.000 0.923 286 A N 1.348 124.237 122.820 0.114 0.000 2.548 286 A HA 0.382 4.700 4.320 -0.002 0.000 0.247 286 A C 1.495 179.089 177.584 0.017 0.000 1.067 286 A CA 0.891 52.958 52.037 0.051 0.000 0.757 286 A CB -1.580 17.439 19.000 0.033 0.000 0.996 286 A HN 0.910 nan 8.150 nan 0.000 0.504 287 G N 1.128 109.919 108.800 -0.015 0.000 2.232 287 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.226 287 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.226 287 G C 0.263 175.098 174.900 -0.109 0.000 0.996 287 G CA 0.129 45.192 45.100 -0.062 0.000 0.626 287 G HN 1.902 nan 8.290 nan 0.000 0.509 288 L N 1.167 122.356 121.223 -0.057 0.000 2.543 288 L HA 0.667 5.005 4.340 -0.002 0.000 0.285 288 L C -0.036 176.773 176.870 -0.102 0.000 1.236 288 L CA 0.462 55.264 54.840 -0.063 0.000 0.871 288 L CB 0.998 43.053 42.059 -0.006 0.000 1.121 288 L HN 0.356 nan 8.230 nan 0.000 0.501 289 E N 2.994 123.123 120.200 -0.118 0.000 2.388 289 E HA 0.355 4.704 4.350 -0.002 0.000 0.289 289 E C -1.728 174.852 176.600 -0.034 0.000 0.944 289 E CA -0.509 55.831 56.400 -0.101 0.000 0.792 289 E CB 1.635 31.222 29.700 -0.188 0.000 1.239 289 E HN 0.402 nan 8.360 nan 0.000 0.412 290 V N 4.124 124.034 119.914 -0.006 0.000 2.427 290 V HA 0.177 4.296 4.120 -0.002 0.000 0.268 290 V C 0.171 176.287 176.094 0.036 0.000 1.046 290 V CA -0.591 61.717 62.300 0.013 0.000 0.970 290 V CB 1.181 33.001 31.823 -0.004 0.000 1.001 290 V HN 0.558 nan 8.190 nan 0.000 0.476 291 V N 6.765 126.720 119.914 0.068 0.000 2.302 291 V HA 0.096 4.215 4.120 -0.002 0.000 0.244 291 V C 1.265 177.370 176.094 0.018 0.000 1.160 291 V CA -0.096 62.260 62.300 0.094 0.000 1.127 291 V CB -0.473 31.436 31.823 0.142 0.000 1.253 291 V HN 0.893 nan 8.190 nan 0.000 0.496 292 E N 3.160 123.321 120.200 -0.066 0.000 1.957 292 E HA -0.112 4.237 4.350 -0.002 0.000 0.214 292 E C 0.420 176.864 176.600 -0.260 0.000 0.922 292 E CA 1.051 57.273 56.400 -0.297 0.000 0.977 292 E CB -0.264 29.012 29.700 -0.708 0.000 0.841 292 E HN 0.863 nan 8.360 nan 0.000 0.583 293 H N -0.005 119.098 119.070 0.056 0.000 2.707 293 H HA 0.152 4.706 4.556 -0.002 0.000 0.359 293 H C 1.226 176.592 175.328 0.064 0.000 1.113 293 H CA 0.421 56.500 56.048 0.053 0.000 1.422 293 H CB 0.085 29.873 29.762 0.044 0.000 1.443 293 H HN 0.038 nan 8.280 nan 0.000 0.591 294 T N 1.166 115.827 114.554 0.179 0.000 2.822 294 T HA -0.253 4.096 4.350 -0.002 0.000 0.270 294 T C 1.629 176.409 174.700 0.134 0.000 1.064 294 T CA 1.704 63.889 62.100 0.142 0.000 1.131 294 T CB -0.230 68.710 68.868 0.120 0.000 0.858 294 T HN 0.827 nan 8.240 nan 0.000 0.483 295 E N 2.085 122.366 120.200 0.135 0.000 2.049 295 E HA -0.191 4.157 4.350 -0.002 0.000 0.198 295 E C 2.307 178.965 176.600 0.096 0.000 1.007 295 E CA 1.471 57.924 56.400 0.088 0.000 0.809 295 E CB -0.474 29.254 29.700 0.047 0.000 0.749 295 E HN 0.527 nan 8.360 nan 0.000 0.450 296 A N 0.738 123.643 122.820 0.142 0.000 2.208 296 A HA 0.044 4.363 4.320 -0.002 0.000 0.209 296 A C 2.147 179.806 177.584 0.126 0.000 1.161 296 A CA 0.951 53.070 52.037 0.135 0.000 0.782 296 A CB -0.207 18.901 19.000 0.181 0.000 0.816 296 A HN 0.303 nan 8.150 nan 0.000 0.477 297 S N -0.156 115.629 115.700 0.142 0.000 2.341 297 S HA -0.076 4.392 4.470 -0.002 0.000 0.216 297 S C 1.915 176.627 174.600 0.186 0.000 1.034 297 S CA 0.997 59.303 58.200 0.176 0.000 0.964 297 S CB -0.189 63.122 63.200 0.185 0.000 0.882 297 S HN 0.406 nan 8.310 nan 0.000 0.469 298 K N 1.780 122.258 120.400 0.130 0.000 2.360 298 K HA 0.113 4.431 4.320 -0.002 0.000 0.201 298 K C 1.708 178.336 176.600 0.047 0.000 1.046 298 K CA 0.909 57.244 56.287 0.080 0.000 0.940 298 K CB -0.822 31.692 32.500 0.023 0.000 0.748 298 K HN 0.455 nan 8.250 nan 0.000 0.465 299 A N 0.526 123.371 122.820 0.041 0.000 2.261 299 A HA 0.063 4.382 4.320 -0.002 0.000 0.208 299 A C 1.731 179.284 177.584 -0.052 0.000 1.223 299 A CA 0.456 52.494 52.037 0.000 0.000 0.833 299 A CB -0.406 18.604 19.000 0.017 0.000 0.830 299 A HN 0.172 nan 8.150 nan 0.000 0.483 300 L N -1.586 119.620 121.223 -0.029 0.000 2.609 300 L HA 0.083 4.422 4.340 -0.002 0.000 0.230 300 L C 1.466 178.325 176.870 -0.017 0.000 1.064 300 L CA 0.034 54.790 54.840 -0.139 0.000 0.873 300 L CB -0.163 41.738 42.059 -0.263 0.000 1.139 300 L HN 0.281 nan 8.230 nan 0.000 0.490 301 N N 1.405 120.171 118.700 0.109 0.000 2.459 301 N HA -0.132 4.607 4.740 -0.002 0.000 0.181 301 N C 1.692 177.201 175.510 -0.001 0.000 1.046 301 N CA 0.965 54.094 53.050 0.132 0.000 0.904 301 N CB 0.131 38.689 38.487 0.118 0.000 0.964 301 N HN 0.541 nan 8.380 nan 0.000 0.444 302 R N 0.098 120.573 120.500 -0.041 0.000 2.257 302 R HA 0.376 4.715 4.340 -0.002 0.000 0.195 302 R C 0.697 176.968 176.300 -0.048 0.000 0.921 302 R CA -0.071 55.995 56.100 -0.056 0.000 1.069 302 R CB -0.063 30.196 30.300 -0.069 0.000 1.115 302 R HN -0.089 nan 8.270 nan 0.000 0.571 303 A N 4.487 127.269 122.820 -0.064 0.000 2.584 303 A HA 0.171 4.490 4.320 -0.002 0.000 0.239 303 A C -2.050 175.502 177.584 -0.054 0.000 1.043 303 A CA -0.854 51.141 52.037 -0.069 0.000 0.756 303 A CB -0.289 18.629 19.000 -0.136 0.000 0.963 303 A HN 0.310 nan 8.150 nan 0.000 0.511 304 P HA 0.225 nan 4.420 nan 0.000 0.276 304 P C 0.506 177.803 177.300 -0.006 0.000 1.235 304 P CA 0.311 63.403 63.100 -0.014 0.000 0.772 304 P CB 1.062 32.759 31.700 -0.004 0.000 0.871 305 G N 4.507 113.303 108.800 -0.008 0.000 2.553 305 G HA2 0.382 4.341 3.960 -0.002 0.000 0.278 305 G HA3 0.382 4.341 3.960 -0.002 0.000 0.278 305 G C -2.246 172.661 174.900 0.011 0.000 1.349 305 G CA -1.175 43.926 45.100 0.002 0.000 1.037 305 G HN 0.416 nan 8.290 nan 0.000 0.508 306 P HA 0.333 nan 4.420 nan 0.000 0.274 306 P C -0.488 176.834 177.300 0.037 0.000 1.237 306 P CA 0.141 63.248 63.100 0.011 0.000 0.793 306 P CB 1.210 32.912 31.700 0.003 0.000 0.977 307 M N -1.000 118.622 119.600 0.037 0.000 2.694 307 M HA 0.417 4.896 4.480 -0.002 0.000 0.276 307 M C -1.957 174.385 176.300 0.069 0.000 1.167 307 M CA -1.067 54.289 55.300 0.094 0.000 0.849 307 M CB 1.522 34.202 32.600 0.134 0.000 1.705 307 M HN -0.129 nan 8.290 nan 0.000 0.504 308 V N 2.480 122.464 119.914 0.116 0.000 2.350 308 V HA 0.480 4.599 4.120 -0.002 0.000 0.276 308 V C -0.403 175.757 176.094 0.111 0.000 1.028 308 V CA -0.645 61.704 62.300 0.082 0.000 0.860 308 V CB 1.354 33.228 31.823 0.084 0.000 0.990 308 V HN 0.653 nan 8.190 nan 0.000 0.453 309 V N 7.293 127.226 119.914 0.031 0.000 2.348 309 V HA 0.429 4.547 4.120 -0.002 0.000 0.270 309 V C -0.041 176.063 176.094 0.016 0.000 1.037 309 V CA -0.278 62.007 62.300 -0.025 0.000 0.872 309 V CB 1.074 32.800 31.823 -0.162 0.000 1.002 309 V HN 0.612 nan 8.190 nan 0.000 0.464 310 L N 4.643 125.898 121.223 0.052 0.000 2.329 310 L HA 0.981 5.319 4.340 -0.002 0.000 0.279 310 L C 0.051 176.960 176.870 0.064 0.000 1.014 310 L CA -0.339 54.541 54.840 0.067 0.000 0.814 310 L CB 1.877 43.986 42.059 0.084 0.000 1.257 310 L HN 0.791 nan 8.230 nan 0.000 0.424 311 A N 1.931 124.785 122.820 0.055 0.000 2.569 311 A HA 0.667 4.986 4.320 -0.002 0.000 0.292 311 A C -0.809 176.773 177.584 -0.003 0.000 1.032 311 A CA -0.101 51.967 52.037 0.051 0.000 0.669 311 A CB 0.849 19.919 19.000 0.116 0.000 1.290 311 A HN 0.726 nan 8.150 nan 0.000 0.422 312 G N 0.358 109.142 108.800 -0.027 0.000 2.462 312 G HA2 0.638 4.597 3.960 -0.002 0.000 0.319 312 G HA3 0.638 4.597 3.960 -0.002 0.000 0.319 312 G C 0.544 175.392 174.900 -0.088 0.000 1.171 312 G CA 0.397 45.442 45.100 -0.091 0.000 0.920 312 G HN 1.897 nan 8.290 nan 0.000 0.499 313 S N -0.577 115.054 115.700 -0.115 0.000 2.647 313 S HA 0.428 4.897 4.470 -0.002 0.000 0.251 313 S C 1.338 175.710 174.600 -0.380 0.000 1.320 313 S CA 0.396 58.471 58.200 -0.207 0.000 0.968 313 S CB 0.886 64.007 63.200 -0.132 0.000 1.005 313 S HN 1.224 nan 8.310 nan 0.000 0.576 314 G N -1.341 107.003 108.800 -0.760 0.000 2.945 314 G HA2 0.298 4.257 3.960 -0.002 0.000 0.225 314 G HA3 0.298 4.257 3.960 -0.002 0.000 0.225 314 G C 0.634 175.302 174.900 -0.387 0.000 1.046 314 G CA -0.230 44.349 45.100 -0.868 0.000 0.842 314 G HN 0.543 nan 8.290 nan 0.000 0.543 315 M N 0.478 119.946 119.600 -0.219 0.000 2.356 315 M HA 0.450 4.929 4.480 -0.002 0.000 0.262 315 M C 0.757 177.020 176.300 -0.062 0.000 1.097 315 M CA 0.061 55.344 55.300 -0.028 0.000 0.991 315 M CB 0.418 33.096 32.600 0.129 0.000 1.450 315 M HN -0.039 nan 8.290 nan 0.000 0.495 316 L N -0.339 120.844 121.223 -0.067 0.000 4.232 316 L HA -0.264 4.074 4.340 -0.002 0.000 0.415 316 L C 0.905 177.762 176.870 -0.020 0.000 1.168 316 L CA 0.191 55.018 54.840 -0.022 0.000 0.966 316 L CB -2.112 39.958 42.059 0.018 0.000 2.052 316 L HN 0.501 nan 8.230 nan 0.000 0.887 317 A N 0.631 123.441 122.820 -0.017 0.000 2.305 317 A HA 0.502 4.821 4.320 -0.002 0.000 0.236 317 A C 1.441 179.023 177.584 -0.003 0.000 1.392 317 A CA 1.242 53.283 52.037 0.007 0.000 1.205 317 A CB -0.709 18.317 19.000 0.043 0.000 0.881 317 A HN 1.371 nan 8.150 nan 0.000 0.558 318 G N -1.340 107.447 108.800 -0.021 0.000 2.545 318 G HA2 0.423 4.382 3.960 -0.002 0.000 0.216 318 G HA3 0.423 4.382 3.960 -0.002 0.000 0.216 318 G C 0.920 175.780 174.900 -0.067 0.000 1.314 318 G CA 0.073 45.152 45.100 -0.034 0.000 0.906 318 G HN 2.624 nan 8.290 nan 0.000 0.563 319 G N -1.177 107.574 108.800 -0.081 0.000 2.615 319 G HA2 0.147 4.106 3.960 -0.002 0.000 0.218 319 G HA3 0.147 4.106 3.960 -0.002 0.000 0.218 319 G C 0.478 175.232 174.900 -0.245 0.000 1.339 319 G CA 0.774 45.806 45.100 -0.113 0.000 0.884 319 G HN 1.712 nan 8.290 nan 0.000 0.559 320 R N -0.284 120.067 120.500 -0.247 0.000 2.788 320 R HA 0.390 4.729 4.340 -0.002 0.000 0.264 320 R C 1.462 177.564 176.300 -0.330 0.000 1.267 320 R CA 0.406 56.261 56.100 -0.409 0.000 1.213 320 R CB -0.444 29.742 30.300 -0.190 0.000 1.256 320 R HN 0.485 nan 8.270 nan 0.000 0.556 321 I N -0.807 119.609 120.570 -0.257 0.000 4.312 321 I HA 0.044 4.213 4.170 -0.002 0.000 0.324 321 I C 0.989 177.040 176.117 -0.110 0.000 1.298 321 I CA 0.491 61.731 61.300 -0.100 0.000 1.231 321 I CB 0.552 38.530 38.000 -0.037 0.000 1.152 321 I HN 0.209 nan 8.210 nan 0.000 0.421 322 L N -0.191 120.936 121.223 -0.160 0.000 2.478 322 L HA -0.040 4.299 4.340 -0.002 0.000 0.223 322 L C 1.991 178.841 176.870 -0.032 0.000 1.140 322 L CA 0.738 55.535 54.840 -0.071 0.000 0.842 322 L CB -0.896 41.140 42.059 -0.038 0.000 0.953 322 L HN 0.365 nan 8.230 nan 0.000 0.452 323 H N -1.278 117.639 119.070 -0.256 0.000 2.395 323 H HA -0.044 4.511 4.556 -0.002 0.000 0.299 323 H C 1.584 176.753 175.328 -0.265 0.000 1.070 323 H CA 0.663 56.531 56.048 -0.300 0.000 1.356 323 H CB 0.308 29.840 29.762 -0.383 0.000 1.401 323 H HN 0.400 nan 8.280 nan 0.000 0.524 324 H N -0.306 118.824 119.070 0.100 0.000 2.539 324 H HA 0.026 4.581 4.556 -0.002 0.000 0.267 324 H C 1.303 176.622 175.328 -0.016 0.000 0.982 324 H CA 0.371 56.447 56.048 0.046 0.000 1.146 324 H CB 0.560 30.336 29.762 0.023 0.000 1.382 324 H HN 0.254 nan 8.280 nan 0.000 0.577 325 L N -0.074 121.157 121.223 0.013 0.000 2.609 325 L HA 0.114 4.453 4.340 -0.002 0.000 0.230 325 L C 2.261 179.068 176.870 -0.104 0.000 1.087 325 L CA 0.647 55.468 54.840 -0.031 0.000 0.874 325 L CB 0.241 42.287 42.059 -0.022 0.000 1.114 325 L HN -0.017 nan 8.230 nan 0.000 0.488 326 K N -0.898 119.357 120.400 -0.241 0.000 2.305 326 K HA 0.003 4.322 4.320 -0.002 0.000 0.199 326 K C 0.243 176.568 176.600 -0.459 0.000 1.047 326 K CA 0.726 56.772 56.287 -0.402 0.000 0.976 326 K CB 0.250 32.390 32.500 -0.601 0.000 0.765 326 K HN 0.340 nan 8.250 nan 0.000 0.474 327 H N -1.274 117.805 119.070 0.015 0.000 2.528 327 H HA 0.284 4.839 4.556 -0.002 0.000 0.256 327 H C 0.437 175.773 175.328 0.014 0.000 1.204 327 H CA 0.163 56.217 56.048 0.010 0.000 0.955 327 H CB 1.313 31.082 29.762 0.011 0.000 1.817 327 H HN 0.362 nan 8.280 nan 0.000 0.579 328 G N 0.055 108.888 108.800 0.054 0.000 2.803 328 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.212 328 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.212 328 G C 1.147 176.043 174.900 -0.006 0.000 1.407 328 G CA -0.247 44.869 45.100 0.027 0.000 0.624 328 G HN 0.125 nan 8.290 nan 0.000 1.024 329 L N 3.084 124.292 121.223 -0.026 0.000 2.137 329 L HA -0.139 4.200 4.340 -0.002 0.000 0.213 329 L C 3.169 180.025 176.870 -0.024 0.000 1.085 329 L CA 2.426 57.242 54.840 -0.039 0.000 0.760 329 L CB -0.861 41.171 42.059 -0.045 0.000 0.893 329 L HN 0.457 nan 8.230 nan 0.000 0.434 330 S N -1.408 114.287 115.700 -0.010 0.000 2.365 330 S HA -0.212 4.257 4.470 -0.002 0.000 0.225 330 S C 1.086 175.684 174.600 -0.004 0.000 1.039 330 S CA 0.946 59.145 58.200 -0.001 0.000 1.033 330 S CB -0.671 62.540 63.200 0.018 0.000 0.887 330 S HN 0.501 nan 8.310 nan 0.000 0.447 331 D N 3.131 123.529 120.400 -0.002 0.000 2.389 331 D HA 0.222 4.861 4.640 -0.002 0.000 0.247 331 D C -1.766 174.525 176.300 -0.016 0.000 1.128 331 D CA -2.201 51.795 54.000 -0.006 0.000 0.884 331 D CB 1.445 42.243 40.800 -0.003 0.000 1.194 331 D HN 0.135 nan 8.370 nan 0.000 0.441 332 P HA 0.165 nan 4.420 nan 0.000 0.268 332 P C 0.524 177.814 177.300 -0.017 0.000 1.329 332 P CA 0.099 63.188 63.100 -0.018 0.000 0.899 332 P CB 0.493 32.185 31.700 -0.013 0.000 1.378 333 R N 0.265 120.755 120.500 -0.017 0.000 2.312 333 R HA 0.107 4.446 4.340 -0.002 0.000 0.205 333 R C 0.881 177.168 176.300 -0.022 0.000 0.904 333 R CA -0.014 56.076 56.100 -0.016 0.000 1.052 333 R CB 0.048 30.340 30.300 -0.013 0.000 1.014 333 R HN 0.289 nan 8.270 nan 0.000 0.503 334 N N 0.941 119.623 118.700 -0.029 0.000 2.473 334 N HA 0.275 5.014 4.740 -0.002 0.000 0.291 334 N C -1.146 174.329 175.510 -0.059 0.000 1.083 334 N CA -0.328 52.697 53.050 -0.041 0.000 0.951 334 N CB 1.819 40.282 38.487 -0.040 0.000 1.164 334 N HN -0.135 nan 8.380 nan 0.000 0.480 335 A N 2.513 125.295 122.820 -0.064 0.000 2.303 335 A HA 0.467 4.786 4.320 -0.002 0.000 0.320 335 A C -0.434 177.056 177.584 -0.157 0.000 1.192 335 A CA -0.847 51.140 52.037 -0.083 0.000 0.821 335 A CB 0.544 19.562 19.000 0.029 0.000 1.188 335 A HN 0.772 nan 8.150 nan 0.000 0.492 336 L N 3.715 124.765 121.223 -0.288 0.000 2.276 336 L HA 0.623 4.962 4.340 -0.002 0.000 0.286 336 L C -1.178 175.427 176.870 -0.443 0.000 1.061 336 L CA -0.478 54.142 54.840 -0.367 0.000 0.807 336 L CB 1.271 43.065 42.059 -0.441 0.000 1.177 336 L HN 0.451 nan 8.230 nan 0.000 0.429 337 V N 5.076 124.780 119.914 -0.349 0.000 2.482 337 V HA 0.342 4.460 4.120 -0.002 0.000 0.295 337 V C -0.582 175.406 176.094 -0.177 0.000 1.026 337 V CA -0.559 61.609 62.300 -0.220 0.000 0.856 337 V CB 1.455 33.243 31.823 -0.059 0.000 1.001 337 V HN 0.412 nan 8.190 nan 0.000 0.424 338 F N 4.172 124.131 119.950 0.014 0.000 2.410 338 F HA 0.417 4.943 4.527 -0.001 0.000 0.348 338 F C 1.095 176.915 175.800 0.034 0.000 1.106 338 F CA -0.514 57.499 58.000 0.022 0.000 1.163 338 F CB 1.711 40.725 39.000 0.023 0.000 1.129 338 F HN 0.391 nan 8.300 nan 0.000 0.516 339 V N 0.199 120.270 119.914 0.262 0.000 3.379 339 V HA 0.506 4.624 4.120 -0.002 0.000 0.249 339 V C 0.795 177.069 176.094 0.299 0.000 1.184 339 V CA 0.600 63.013 62.300 0.189 0.000 1.106 339 V CB -0.226 31.674 31.823 0.129 0.000 0.826 339 V HN 0.664 nan 8.190 nan 0.000 0.465 340 G N -1.160 107.821 108.800 0.302 0.000 2.489 340 G HA2 0.482 4.441 3.960 -0.002 0.000 0.327 340 G HA3 0.482 4.441 3.960 -0.002 0.000 0.327 340 G C -1.282 173.793 174.900 0.291 0.000 1.189 340 G CA -0.989 44.320 45.100 0.348 0.000 0.962 340 G HN 0.286 nan 8.290 nan 0.000 0.486 341 Y N 0.908 121.358 120.300 0.250 0.000 2.811 341 Y HA 0.170 4.719 4.550 -0.002 0.000 0.334 341 Y C 0.098 176.035 175.900 0.061 0.000 1.247 341 Y CA 0.346 58.561 58.100 0.193 0.000 1.526 341 Y CB 0.654 39.281 38.460 0.279 0.000 1.284 341 Y HN 0.234 nan 8.280 nan 0.000 0.586 342 Q N 8.426 127.774 119.800 -0.753 0.000 2.322 342 Q HA 0.350 4.689 4.340 -0.002 0.000 0.265 342 Q C -2.571 173.008 176.000 -0.701 0.000 0.985 342 Q CA -2.319 53.121 55.803 -0.605 0.000 0.849 342 Q CB 1.471 29.809 28.738 -0.667 0.000 1.274 342 Q HN 0.534 nan 8.270 nan 0.000 0.449 343 P HA 0.070 nan 4.420 nan 0.000 0.287 343 P C -0.285 176.990 177.300 -0.042 0.000 1.281 343 P CA -0.340 62.795 63.100 0.058 0.000 0.781 343 P CB 0.840 32.654 31.700 0.189 0.000 0.903 344 Q N 1.694 121.478 119.800 -0.028 0.000 2.616 344 Q HA 0.137 4.476 4.340 -0.002 0.000 0.269 344 Q C 0.862 176.855 176.000 -0.012 0.000 1.148 344 Q CA 0.156 55.940 55.803 -0.031 0.000 1.003 344 Q CB -0.743 27.990 28.738 -0.008 0.000 1.322 344 Q HN 0.718 nan 8.270 nan 0.000 0.518 345 G N -0.472 108.320 108.800 -0.013 0.000 2.283 345 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.280 345 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.280 345 G C 0.157 175.053 174.900 -0.007 0.000 1.029 345 G CA 0.190 45.287 45.100 -0.005 0.000 0.840 345 G HN 1.039 nan 8.290 nan 0.000 0.505 346 G N -1.922 106.865 108.800 -0.021 0.000 2.612 346 G HA2 0.648 4.607 3.960 -0.002 0.000 0.298 346 G HA3 0.648 4.607 3.960 -0.002 0.000 0.298 346 G C 0.611 175.493 174.900 -0.029 0.000 1.336 346 G CA -0.166 44.919 45.100 -0.025 0.000 0.953 346 G HN 0.862 nan 8.290 nan 0.000 0.482 347 L N 1.764 122.978 121.223 -0.016 0.000 2.450 347 L HA 0.061 4.400 4.340 -0.002 0.000 0.225 347 L C 2.121 179.004 176.870 0.022 0.000 1.145 347 L CA 2.646 57.489 54.840 0.006 0.000 0.801 347 L CB -0.525 41.543 42.059 0.015 0.000 0.924 347 L HN 0.632 nan 8.230 nan 0.000 0.447 348 G N -1.410 107.358 108.800 -0.053 0.000 2.439 348 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.212 348 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.212 348 G C 1.534 176.389 174.900 -0.075 0.000 1.199 348 G CA 0.404 45.421 45.100 -0.138 0.000 0.807 348 G HN 0.518 nan 8.290 nan 0.000 0.537 349 A N 0.517 123.268 122.820 -0.115 0.000 2.084 349 A HA -0.060 4.259 4.320 -0.002 0.000 0.221 349 A C 2.060 179.636 177.584 -0.012 0.000 1.161 349 A CA 2.129 54.124 52.037 -0.071 0.000 0.653 349 A CB -0.355 18.600 19.000 -0.075 0.000 0.802 349 A HN 0.542 nan 8.150 nan 0.000 0.457 350 E N -0.185 120.017 120.200 0.003 0.000 2.033 350 E HA -0.077 4.272 4.350 -0.002 0.000 0.189 350 E C 1.771 178.394 176.600 0.037 0.000 0.979 350 E CA 0.927 57.337 56.400 0.016 0.000 0.802 350 E CB -0.171 29.538 29.700 0.013 0.000 0.763 350 E HN 0.646 nan 8.360 nan 0.000 0.449 351 I N 1.135 121.750 120.570 0.074 0.000 2.614 351 I HA -0.196 3.973 4.170 -0.002 0.000 0.258 351 I C 2.069 178.241 176.117 0.092 0.000 1.189 351 I CA 0.685 62.036 61.300 0.084 0.000 1.462 351 I CB -0.074 38.004 38.000 0.130 0.000 1.092 351 I HN 0.225 nan 8.210 nan 0.000 0.442 352 I N 0.696 121.345 120.570 0.131 0.000 2.928 352 I HA -0.110 4.058 4.170 -0.002 0.000 0.266 352 I C 2.538 178.686 176.117 0.053 0.000 1.234 352 I CA 0.570 61.939 61.300 0.116 0.000 1.483 352 I CB -0.214 37.856 38.000 0.118 0.000 1.097 352 I HN 0.137 nan 8.210 nan 0.000 0.455 353 A N 0.323 123.163 122.820 0.035 0.000 2.123 353 A HA -0.021 4.298 4.320 -0.002 0.000 0.214 353 A C 1.386 178.979 177.584 0.015 0.000 1.152 353 A CA 0.152 52.201 52.037 0.020 0.000 0.728 353 A CB -0.063 18.945 19.000 0.012 0.000 0.814 353 A HN 0.375 nan 8.150 nan 0.000 0.464 354 R N -1.229 119.278 120.500 0.012 0.000 3.322 354 R HA -0.092 4.247 4.340 -0.002 0.000 0.266 354 R C -2.510 173.790 176.300 0.000 0.000 1.072 354 R CA 0.619 56.720 56.100 0.001 0.000 0.715 354 R CB -2.503 27.798 30.300 0.001 0.000 1.199 354 R HN 0.488 nan 8.270 nan 0.000 0.421 355 P HA 0.147 nan 4.420 nan 0.000 0.272 355 P C -1.718 175.580 177.300 -0.004 0.000 1.230 355 P CA -1.030 62.070 63.100 -0.000 0.000 0.788 355 P CB 0.621 32.321 31.700 0.001 0.000 0.949 356 P HA -0.085 nan 4.420 nan 0.000 0.220 356 P C 0.329 177.625 177.300 -0.006 0.000 1.144 356 P CA 1.516 64.614 63.100 -0.004 0.000 0.800 356 P CB 0.146 31.845 31.700 -0.003 0.000 0.772 357 A N -2.046 120.770 122.820 -0.006 0.000 2.566 357 A HA 0.581 4.900 4.320 -0.002 0.000 0.290 357 A C -1.710 175.870 177.584 -0.007 0.000 1.071 357 A CA -0.476 51.556 52.037 -0.008 0.000 0.658 357 A CB 1.314 20.309 19.000 -0.007 0.000 1.285 357 A HN -0.171 nan 8.150 nan 0.000 0.427 358 V N 0.499 120.407 119.914 -0.010 0.000 2.888 358 V HA 0.597 4.716 4.120 -0.002 0.000 0.309 358 V C -0.044 176.043 176.094 -0.012 0.000 1.114 358 V CA -0.628 61.668 62.300 -0.008 0.000 0.940 358 V CB 1.934 33.754 31.823 -0.005 0.000 1.021 358 V HN 1.031 nan 8.190 nan 0.000 0.426 359 R N 4.496 124.991 120.500 -0.009 0.000 2.220 359 R HA 0.632 4.971 4.340 -0.002 0.000 0.340 359 R C -1.329 174.963 176.300 -0.013 0.000 1.076 359 R CA -0.083 56.011 56.100 -0.011 0.000 0.920 359 R CB 0.231 30.527 30.300 -0.007 0.000 1.062 359 R HN 0.734 nan 8.270 nan 0.000 0.469 360 I N 6.454 127.010 120.570 -0.023 0.000 2.476 360 I HA 0.194 4.363 4.170 -0.002 0.000 0.281 360 I C -0.964 175.133 176.117 -0.033 0.000 1.040 360 I CA -1.110 60.173 61.300 -0.028 0.000 1.094 360 I CB 1.725 39.700 38.000 -0.042 0.000 1.219 360 I HN 0.611 nan 8.210 nan 0.000 0.450 361 L N 6.526 127.740 121.223 -0.014 0.000 3.222 361 L HA -0.125 4.214 4.340 -0.002 0.000 0.700 361 L C 0.919 177.783 176.870 -0.010 0.000 1.229 361 L CA 0.944 55.780 54.840 -0.007 0.000 1.229 361 L CB -1.653 40.401 42.059 -0.010 0.000 1.842 361 L HN 1.015 nan 8.230 nan 0.000 0.905 362 G N 0.736 109.532 108.800 -0.005 0.000 2.247 362 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.265 362 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.265 362 G C 0.366 175.262 174.900 -0.007 0.000 0.861 362 G CA 1.465 46.562 45.100 -0.005 0.000 1.289 362 G HN 1.014 nan 8.290 nan 0.000 0.403 363 E N -0.836 119.359 120.200 -0.009 0.000 0.991 363 E HA 0.476 4.825 4.350 -0.002 0.000 0.160 363 E C -1.364 175.229 176.600 -0.011 0.000 2.310 363 E CA -0.457 55.937 56.400 -0.009 0.000 1.355 363 E CB 0.182 29.875 29.700 -0.011 0.000 1.014 363 E HN 0.364 nan 8.360 nan 0.000 0.813 364 E N 0.852 121.044 120.200 -0.013 0.000 2.506 364 E HA 0.374 4.723 4.350 -0.002 0.000 0.308 364 E C -1.849 174.742 176.600 -0.015 0.000 0.931 364 E CA -0.426 55.966 56.400 -0.013 0.000 0.800 364 E CB 1.766 31.461 29.700 -0.008 0.000 1.292 364 E HN 0.520 nan 8.360 nan 0.000 0.401 365 V N 1.537 121.438 119.914 -0.021 0.000 2.715 365 V HA 0.859 4.978 4.120 -0.002 0.000 0.310 365 V C -2.542 173.541 176.094 -0.018 0.000 1.054 365 V CA -2.672 59.614 62.300 -0.022 0.000 0.928 365 V CB 1.606 33.406 31.823 -0.040 0.000 1.007 365 V HN 0.547 nan 8.190 nan 0.000 0.437 366 P HA 0.269 nan 4.420 nan 0.000 0.271 366 P C -0.531 176.756 177.300 -0.021 0.000 1.216 366 P CA -0.098 62.994 63.100 -0.014 0.000 0.771 366 P CB 0.644 32.338 31.700 -0.009 0.000 0.864 367 L N 4.581 125.791 121.223 -0.022 0.000 2.719 367 L HA 0.233 4.572 4.340 -0.002 0.000 0.236 367 L C 1.091 177.939 176.870 -0.035 0.000 1.285 367 L CA 0.427 55.247 54.840 -0.032 0.000 1.222 367 L CB -0.784 41.258 42.059 -0.028 0.000 1.493 367 L HN 0.220 nan 8.230 nan 0.000 0.415 368 R N 0.879 121.359 120.500 -0.033 0.000 2.254 368 R HA 0.335 4.674 4.340 -0.002 0.000 0.195 368 R C 0.942 177.216 176.300 -0.044 0.000 0.957 368 R CA 0.386 56.467 56.100 -0.031 0.000 1.024 368 R CB 0.113 30.400 30.300 -0.021 0.000 0.952 368 R HN 0.554 nan 8.270 nan 0.000 0.484 369 A N 1.824 124.608 122.820 -0.061 0.000 2.466 369 A HA 0.108 4.427 4.320 -0.002 0.000 0.238 369 A C 0.379 177.887 177.584 -0.126 0.000 1.074 369 A CA -0.152 51.833 52.037 -0.086 0.000 0.774 369 A CB 0.298 19.237 19.000 -0.102 0.000 1.015 369 A HN 0.304 nan 8.150 nan 0.000 0.498 370 S N 1.549 117.164 115.700 -0.141 0.000 2.485 370 S HA 0.440 4.909 4.470 -0.002 0.000 0.312 370 S C -0.157 174.017 174.600 -0.710 0.000 1.102 370 S CA -0.751 57.317 58.200 -0.220 0.000 1.066 370 S CB -0.017 63.202 63.200 0.031 0.000 1.102 370 S HN 0.557 nan 8.310 nan 0.000 0.519 371 V N 4.897 124.420 119.914 -0.651 0.000 2.732 371 V HA 0.402 4.521 4.120 -0.002 0.000 0.297 371 V C 0.133 175.672 176.094 -0.924 0.000 1.060 371 V CA -0.308 61.541 62.300 -0.752 0.000 1.038 371 V CB 0.380 31.961 31.823 -0.404 0.000 1.003 371 V HN 0.856 nan 8.190 nan 0.000 0.481 372 H N 1.330 120.308 119.070 -0.154 0.000 2.996 372 H HA 0.410 4.965 4.556 -0.002 0.000 0.368 372 H C -0.890 174.451 175.328 0.021 0.000 1.185 372 H CA -0.742 55.276 56.048 -0.050 0.000 1.160 372 H CB 2.034 31.763 29.762 -0.055 0.000 1.820 372 H HN 0.492 nan 8.280 nan 0.000 0.547 373 T N 3.447 118.135 114.554 0.224 0.000 3.253 373 T HA 0.254 4.603 4.350 -0.002 0.000 0.391 373 T C 0.763 175.592 174.700 0.215 0.000 1.527 373 T CA -0.591 61.662 62.100 0.255 0.000 1.268 373 T CB -0.447 68.563 68.868 0.237 0.000 1.126 373 T HN 0.245 nan 8.240 nan 0.000 0.620 374 L N 2.625 123.968 121.223 0.201 0.000 2.505 374 L HA 0.259 4.597 4.340 -0.002 0.000 0.279 374 L C 1.480 178.498 176.870 0.246 0.000 1.211 374 L CA -0.429 54.529 54.840 0.197 0.000 1.059 374 L CB -0.077 42.070 42.059 0.147 0.000 1.340 374 L HN 0.615 nan 8.230 nan 0.000 0.447 375 G N 1.725 110.675 108.800 0.250 0.000 3.180 375 G HA2 0.270 4.229 3.960 -0.002 0.000 0.252 375 G HA3 0.270 4.229 3.960 -0.002 0.000 0.252 375 G C 0.872 175.935 174.900 0.272 0.000 0.871 375 G CA 0.445 45.719 45.100 0.291 0.000 1.979 375 G HN 0.837 nan 8.290 nan 0.000 0.624 376 G N -0.363 108.603 108.800 0.277 0.000 2.578 376 G HA2 0.108 4.067 3.960 -0.002 0.000 0.184 376 G HA3 0.108 4.067 3.960 -0.002 0.000 0.184 376 G C 0.697 175.723 174.900 0.210 0.000 1.289 376 G CA -0.160 45.084 45.100 0.241 0.000 0.847 376 G HN 0.275 nan 8.290 nan 0.000 0.880 377 F N 2.579 122.556 119.950 0.045 0.000 2.769 377 F HA 0.373 4.899 4.527 -0.002 0.000 0.304 377 F C 1.645 177.417 175.800 -0.047 0.000 1.158 377 F CA -0.724 57.285 58.000 0.015 0.000 1.398 377 F CB 0.118 39.165 39.000 0.078 0.000 1.094 377 F HN 0.015 nan 8.300 nan 0.000 0.553 378 S N 0.232 115.926 115.700 -0.009 0.000 2.544 378 S HA 0.178 4.647 4.470 -0.002 0.000 0.290 378 S C 1.540 176.044 174.600 -0.161 0.000 1.276 378 S CA 0.218 58.351 58.200 -0.112 0.000 1.075 378 S CB 0.532 63.441 63.200 -0.485 0.000 0.849 378 S HN 0.463 nan 8.310 nan 0.000 0.494 379 G N 3.522 112.298 108.800 -0.040 0.000 3.088 379 G HA2 0.451 4.410 3.960 -0.002 0.000 0.212 379 G HA3 0.451 4.410 3.960 -0.002 0.000 0.212 379 G C 0.533 175.439 174.900 0.009 0.000 1.173 379 G CA 0.321 45.386 45.100 -0.058 0.000 0.779 379 G HN 0.923 nan 8.290 nan 0.000 0.540 380 A N -0.029 122.762 122.820 -0.049 0.000 2.717 380 A HA 0.909 5.228 4.320 -0.002 0.000 0.262 380 A C 0.130 177.640 177.584 -0.125 0.000 1.483 380 A CA 0.097 52.082 52.037 -0.085 0.000 0.889 380 A CB 0.673 19.500 19.000 -0.288 0.000 1.604 380 A HN 0.992 nan 8.150 nan 0.000 0.523 381 A N -1.054 121.662 122.820 -0.173 0.000 2.356 381 A HA 0.646 4.965 4.320 -0.002 0.000 0.310 381 A C 0.305 177.815 177.584 -0.122 0.000 1.075 381 A CA -0.007 51.967 52.037 -0.106 0.000 0.746 381 A CB 0.678 19.579 19.000 -0.164 0.000 1.221 381 A HN 1.751 nan 8.150 nan 0.000 0.443 382 G N 0.138 108.923 108.800 -0.025 0.000 2.527 382 G HA2 0.336 4.295 3.960 -0.002 0.000 0.248 382 G HA3 0.336 4.295 3.960 -0.002 0.000 0.248 382 G C 0.691 175.559 174.900 -0.054 0.000 1.231 382 G CA 0.366 45.368 45.100 -0.164 0.000 0.838 382 G HN 0.984 nan 8.290 nan 0.000 0.570 383 Q N 0.376 120.162 119.800 -0.024 0.000 2.047 383 Q HA -0.296 4.043 4.340 -0.002 0.000 0.211 383 Q C 2.170 178.180 176.000 0.017 0.000 1.005 383 Q CA 2.677 58.489 55.803 0.015 0.000 0.866 383 Q CB -0.251 28.502 28.738 0.025 0.000 0.938 383 Q HN 0.778 nan 8.270 nan 0.000 0.414 384 D N -0.265 120.146 120.400 0.019 0.000 2.172 384 D HA -0.248 4.391 4.640 -0.002 0.000 0.196 384 D C 1.411 177.731 176.300 0.033 0.000 0.999 384 D CA 2.023 56.040 54.000 0.029 0.000 0.856 384 D CB -0.607 40.214 40.800 0.035 0.000 0.934 384 D HN 0.583 nan 8.370 nan 0.000 0.453 385 E N 0.006 120.220 120.200 0.024 0.000 2.028 385 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 385 E C 2.298 178.921 176.600 0.037 0.000 0.988 385 E CA 0.628 57.043 56.400 0.024 0.000 0.799 385 E CB -0.202 29.494 29.700 -0.006 0.000 0.755 385 E HN 0.205 nan 8.360 nan 0.000 0.447 386 L N 0.984 122.210 121.223 0.005 0.000 2.187 386 L HA -0.195 4.144 4.340 -0.002 0.000 0.213 386 L C 2.240 179.155 176.870 0.076 0.000 1.100 386 L CA 1.306 56.155 54.840 0.016 0.000 0.765 386 L CB -0.527 41.527 42.059 -0.009 0.000 0.904 386 L HN 0.145 nan 8.230 nan 0.000 0.437 387 L N -1.422 119.837 121.223 0.060 0.000 2.131 387 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 387 L C 2.082 178.992 176.870 0.066 0.000 1.087 387 L CA 0.664 55.539 54.840 0.057 0.000 0.767 387 L CB -0.647 41.436 42.059 0.040 0.000 0.917 387 L HN 0.215 nan 8.230 nan 0.000 0.441 388 D N -0.340 120.106 120.400 0.076 0.000 2.075 388 D HA -0.205 4.434 4.640 -0.002 0.000 0.196 388 D C 1.681 178.035 176.300 0.089 0.000 0.985 388 D CA 1.070 55.111 54.000 0.069 0.000 0.834 388 D CB -0.423 40.419 40.800 0.070 0.000 0.987 388 D HN 0.230 nan 8.370 nan 0.000 0.452 389 W N 0.978 122.229 121.300 -0.082 0.000 2.290 389 W HA -0.235 4.424 4.660 -0.002 0.000 0.328 389 W C 1.906 178.361 176.519 -0.107 0.000 1.272 389 W CA 1.396 58.667 57.345 -0.123 0.000 1.262 389 W CB -0.578 28.785 29.460 -0.162 0.000 1.151 389 W HN -0.039 nan 8.180 nan 0.000 0.473 390 L N 0.807 122.149 121.223 0.198 0.000 2.633 390 L HA -0.063 4.276 4.340 -0.002 0.000 0.235 390 L C 1.384 178.248 176.870 -0.009 0.000 1.163 390 L CA 1.034 55.922 54.840 0.079 0.000 0.859 390 L CB -1.654 40.480 42.059 0.125 0.000 0.973 390 L HN -0.035 nan 8.230 nan 0.000 0.451 391 Q N 0.790 120.576 119.800 -0.023 0.000 2.262 391 Q HA 0.124 4.463 4.340 -0.002 0.000 0.298 391 Q C 1.334 177.296 176.000 -0.063 0.000 1.083 391 Q CA 1.201 56.984 55.803 -0.033 0.000 0.962 391 Q CB 0.284 29.003 28.738 -0.032 0.000 1.104 391 Q HN 0.493 nan 8.270 nan 0.000 0.376 392 G N 4.294 113.068 108.800 -0.043 0.000 2.268 392 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.240 392 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.240 392 G C -0.195 174.676 174.900 -0.049 0.000 1.010 392 G CA 0.133 45.203 45.100 -0.049 0.000 0.618 392 G HN 0.596 nan 8.290 nan 0.000 0.516 393 E N 1.817 121.984 120.200 -0.055 0.000 2.324 393 E HA 0.246 4.595 4.350 -0.002 0.000 0.271 393 E C -0.904 175.684 176.600 -0.018 0.000 1.028 393 E CA -1.102 55.271 56.400 -0.044 0.000 0.890 393 E CB 1.615 31.285 29.700 -0.049 0.000 1.004 393 E HN 0.332 nan 8.360 nan 0.000 0.431 394 P HA -0.133 nan 4.420 nan 0.000 0.215 394 P C 0.334 177.635 177.300 0.001 0.000 1.157 394 P CA 1.100 64.196 63.100 -0.006 0.000 0.863 394 P CB 0.639 32.334 31.700 -0.008 0.000 0.787 395 R N -0.049 120.454 120.500 0.004 0.000 2.476 395 R HA 0.512 4.851 4.340 -0.002 0.000 0.305 395 R C -1.448 174.864 176.300 0.020 0.000 0.965 395 R CA -0.529 55.578 56.100 0.011 0.000 0.867 395 R CB 1.668 31.973 30.300 0.007 0.000 1.176 395 R HN -0.193 nan 8.270 nan 0.000 0.447 396 V N 4.141 124.070 119.914 0.026 0.000 2.815 396 V HA 0.516 4.635 4.120 -0.002 0.000 0.314 396 V C -0.581 175.532 176.094 0.032 0.000 1.064 396 V CA -0.776 61.548 62.300 0.040 0.000 0.952 396 V CB 2.217 34.071 31.823 0.052 0.000 1.020 396 V HN 0.549 nan 8.190 nan 0.000 0.439 397 V N 4.317 124.252 119.914 0.034 0.000 2.467 397 V HA 0.259 4.378 4.120 -0.002 0.000 0.260 397 V C -0.373 175.738 176.094 0.028 0.000 0.963 397 V CA -0.480 61.833 62.300 0.021 0.000 0.856 397 V CB 0.836 32.660 31.823 0.001 0.000 1.087 397 V HN 0.645 nan 8.190 nan 0.000 0.467 398 L N 3.584 124.831 121.223 0.040 0.000 2.581 398 L HA 0.168 4.507 4.340 -0.002 0.000 0.299 398 L C 0.454 177.363 176.870 0.066 0.000 1.261 398 L CA 1.136 56.008 54.840 0.054 0.000 0.866 398 L CB 0.063 42.152 42.059 0.051 0.000 1.113 398 L HN 0.574 nan 8.230 nan 0.000 0.514 399 V N -1.684 118.289 119.914 0.099 0.000 3.153 399 V HA 0.452 4.571 4.120 -0.002 0.000 0.306 399 V C 0.145 176.373 176.094 0.223 0.000 1.550 399 V CA -0.961 61.428 62.300 0.148 0.000 1.027 399 V CB 1.297 33.219 31.823 0.165 0.000 1.071 399 V HN 0.847 nan 8.190 nan 0.000 0.475 400 H N 0.098 119.247 119.070 0.132 0.000 2.592 400 H HA -0.087 4.467 4.556 -0.002 0.000 0.323 400 H C -0.071 175.302 175.328 0.074 0.000 1.117 400 H CA 1.559 57.679 56.048 0.119 0.000 1.120 400 H CB -0.965 28.892 29.762 0.159 0.000 1.561 400 H HN 1.908 nan 8.280 nan 0.000 0.409 401 G N 0.842 109.675 108.800 0.055 0.000 2.559 401 G HA2 0.370 4.329 3.960 -0.002 0.000 0.291 401 G HA3 0.370 4.329 3.960 -0.002 0.000 0.291 401 G C -1.217 173.678 174.900 -0.009 0.000 1.424 401 G CA -0.779 44.338 45.100 0.028 0.000 0.786 401 G HN 0.215 nan 8.290 nan 0.000 0.485 402 E N 0.103 120.284 120.200 -0.033 0.000 2.313 402 E HA 0.155 4.504 4.350 -0.002 0.000 0.276 402 E C 0.903 177.499 176.600 -0.007 0.000 1.031 402 E CA -0.122 56.261 56.400 -0.029 0.000 0.857 402 E CB 2.399 32.071 29.700 -0.047 0.000 1.040 402 E HN 0.724 nan 8.360 nan 0.000 0.408 403 E N 2.794 122.995 120.200 0.001 0.000 2.164 403 E HA -0.344 4.005 4.350 -0.002 0.000 0.206 403 E C 0.947 177.551 176.600 0.006 0.000 1.032 403 E CA 2.177 58.582 56.400 0.009 0.000 0.832 403 E CB 0.216 29.921 29.700 0.007 0.000 0.742 403 E HN 0.485 nan 8.360 nan 0.000 0.460 404 E N 0.544 120.743 120.200 -0.001 0.000 2.047 404 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 404 E C 2.010 178.608 176.600 -0.002 0.000 0.987 404 E CA 1.122 57.522 56.400 -0.001 0.000 0.799 404 E CB -0.098 29.600 29.700 -0.004 0.000 0.752 404 E HN 0.132 nan 8.360 nan 0.000 0.449 405 K N 0.487 120.879 120.400 -0.013 0.000 2.015 405 K HA -0.178 4.141 4.320 -0.002 0.000 0.216 405 K C 2.113 178.718 176.600 0.007 0.000 1.052 405 K CA 1.071 57.348 56.287 -0.016 0.000 0.937 405 K CB -0.813 31.663 32.500 -0.040 0.000 0.719 405 K HN 0.081 nan 8.250 nan 0.000 0.446 406 L N 0.782 122.015 121.223 0.016 0.000 1.933 406 L HA -0.205 4.134 4.340 -0.002 0.000 0.220 406 L C 2.476 179.360 176.870 0.023 0.000 1.078 406 L CA 1.311 56.167 54.840 0.028 0.000 0.773 406 L CB -1.206 40.874 42.059 0.034 0.000 0.890 406 L HN 0.030 nan 8.230 nan 0.000 0.434 407 L N -0.521 120.713 121.223 0.019 0.000 2.198 407 L HA -0.347 3.992 4.340 -0.002 0.000 0.218 407 L C 2.469 179.349 176.870 0.016 0.000 1.084 407 L CA 2.095 56.945 54.840 0.017 0.000 0.779 407 L CB -1.412 40.655 42.059 0.013 0.000 0.890 407 L HN 0.390 nan 8.230 nan 0.000 0.439 408 A N -0.792 122.037 122.820 0.015 0.000 1.828 408 A HA -0.220 4.099 4.320 -0.002 0.000 0.215 408 A C 2.316 179.912 177.584 0.019 0.000 1.203 408 A CA 1.843 53.889 52.037 0.015 0.000 0.614 408 A CB -1.040 17.968 19.000 0.012 0.000 0.844 408 A HN 0.380 nan 8.150 nan 0.000 0.445 409 L N -0.364 120.873 121.223 0.023 0.000 2.129 409 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 409 L C 2.402 179.288 176.870 0.027 0.000 1.087 409 L CA 1.605 56.461 54.840 0.028 0.000 0.757 409 L CB -0.544 41.535 42.059 0.033 0.000 0.896 409 L HN 0.479 nan 8.230 nan 0.000 0.434 410 G N -0.484 108.331 108.800 0.025 0.000 2.418 410 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.217 410 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.217 410 G C 1.632 176.544 174.900 0.020 0.000 1.158 410 G CA 0.938 46.052 45.100 0.024 0.000 0.771 410 G HN 0.402 nan 8.290 nan 0.000 0.545 411 K N -0.085 120.326 120.400 0.018 0.000 2.097 411 K HA 0.076 4.395 4.320 -0.002 0.000 0.205 411 K C 2.486 179.096 176.600 0.016 0.000 1.050 411 K CA 0.588 56.885 56.287 0.016 0.000 0.938 411 K CB -0.224 32.285 32.500 0.014 0.000 0.718 411 K HN 0.344 nan 8.250 nan 0.000 0.442 412 L N 0.908 122.142 121.223 0.019 0.000 1.961 412 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 412 L C 2.445 179.326 176.870 0.019 0.000 1.072 412 L CA 1.310 56.162 54.840 0.019 0.000 0.749 412 L CB -0.563 41.510 42.059 0.022 0.000 0.889 412 L HN 0.207 nan 8.230 nan 0.000 0.432 413 L N -0.332 120.904 121.223 0.022 0.000 2.043 413 L HA -0.266 4.073 4.340 -0.002 0.000 0.212 413 L C 2.917 179.796 176.870 0.017 0.000 1.075 413 L CA 1.189 56.042 54.840 0.021 0.000 0.752 413 L CB -0.909 41.165 42.059 0.026 0.000 0.891 413 L HN 0.318 nan 8.230 nan 0.000 0.432 414 A N 0.321 123.151 122.820 0.016 0.000 1.927 414 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 414 A C 2.241 179.832 177.584 0.011 0.000 1.185 414 A CA 1.950 53.994 52.037 0.013 0.000 0.639 414 A CB -0.803 18.205 19.000 0.013 0.000 0.820 414 A HN 0.430 nan 8.150 nan 0.000 0.451 415 L N -1.886 119.344 121.223 0.012 0.000 2.240 415 L HA -0.023 4.316 4.340 -0.002 0.000 0.211 415 L C 2.597 179.472 176.870 0.009 0.000 1.106 415 L CA 0.894 55.741 54.840 0.010 0.000 0.793 415 L CB -0.331 41.734 42.059 0.011 0.000 0.927 415 L HN 0.354 nan 8.230 nan 0.000 0.446 416 R N 0.333 120.840 120.500 0.010 0.000 2.339 416 R HA -0.044 4.295 4.340 -0.002 0.000 0.199 416 R C 1.217 177.521 176.300 0.006 0.000 1.018 416 R CA 0.658 56.763 56.100 0.008 0.000 1.036 416 R CB -0.063 30.243 30.300 0.010 0.000 0.899 416 R HN 0.464 nan 8.270 nan 0.000 0.473 417 G N 0.286 109.090 108.800 0.006 0.000 2.176 417 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.253 417 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.253 417 G C -0.271 174.631 174.900 0.004 0.000 0.979 417 G CA -0.011 45.092 45.100 0.004 0.000 0.641 417 G HN 0.435 nan 8.290 nan 0.000 0.530 418 Q N 0.535 120.339 119.800 0.006 0.000 2.314 418 Q HA 0.398 4.737 4.340 -0.002 0.000 0.257 418 Q C 0.183 176.189 176.000 0.010 0.000 0.975 418 Q CA -0.356 55.451 55.803 0.007 0.000 0.933 418 Q CB 1.311 30.055 28.738 0.010 0.000 1.195 418 Q HN 0.510 nan 8.270 nan 0.000 0.426 419 E N 3.466 123.671 120.200 0.008 0.000 2.059 419 E HA 0.069 4.418 4.350 -0.002 0.000 0.262 419 E C -0.832 175.776 176.600 0.012 0.000 1.230 419 E CA -0.197 56.208 56.400 0.009 0.000 0.951 419 E CB 0.453 30.157 29.700 0.006 0.000 1.038 419 E HN 0.356 nan 8.360 nan 0.000 0.425 420 V N 3.686 123.609 119.914 0.015 0.000 3.406 420 V HA 0.712 4.831 4.120 -0.002 0.000 0.305 420 V C -0.518 175.586 176.094 0.016 0.000 1.136 420 V CA 0.508 62.819 62.300 0.018 0.000 1.011 420 V CB 1.888 33.724 31.823 0.022 0.000 1.221 420 V HN 0.879 nan 8.190 nan 0.000 0.454 421 S N 1.590 117.301 115.700 0.018 0.000 2.686 421 S HA 0.453 4.922 4.470 -0.002 0.000 0.273 421 S C -1.784 172.829 174.600 0.020 0.000 1.060 421 S CA -0.845 57.365 58.200 0.016 0.000 0.845 421 S CB 0.337 63.544 63.200 0.011 0.000 1.086 421 S HN 0.756 nan 8.310 nan 0.000 0.461 422 L N 1.778 123.014 121.223 0.021 0.000 2.331 422 L HA 0.861 5.200 4.340 -0.002 0.000 0.275 422 L C 0.666 177.551 176.870 0.026 0.000 1.022 422 L CA -0.701 54.155 54.840 0.028 0.000 0.812 422 L CB 1.540 43.618 42.059 0.031 0.000 1.257 422 L HN 1.008 nan 8.230 nan 0.000 0.435 423 A N 2.979 125.819 122.820 0.033 0.000 2.409 423 A HA 0.520 4.839 4.320 -0.002 0.000 0.262 423 A C -0.145 177.465 177.584 0.044 0.000 1.113 423 A CA -0.392 51.660 52.037 0.026 0.000 0.790 423 A CB 0.053 19.069 19.000 0.026 0.000 1.046 423 A HN 0.728 nan 8.150 nan 0.000 0.496 424 R N 2.250 122.767 120.500 0.028 0.000 2.229 424 R HA 0.236 4.575 4.340 -0.002 0.000 0.332 424 R C -0.679 175.661 176.300 0.066 0.000 0.989 424 R CA -0.466 55.669 56.100 0.059 0.000 0.842 424 R CB 1.092 31.416 30.300 0.040 0.000 1.119 424 R HN 0.730 nan 8.270 nan 0.000 0.456 425 F N 2.330 122.263 119.950 -0.028 0.000 2.604 425 F HA -0.121 4.405 4.527 -0.002 0.000 0.390 425 F C 1.425 177.155 175.800 -0.117 0.000 1.053 425 F CA 2.317 60.282 58.000 -0.057 0.000 1.256 425 F CB 0.395 39.393 39.000 -0.004 0.000 0.996 425 F HN 0.927 nan 8.300 nan 0.000 0.564 426 G N 3.751 112.123 108.800 -0.713 0.000 2.417 426 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.233 426 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.233 426 G C 0.195 174.922 174.900 -0.288 0.000 1.103 426 G CA 0.212 45.016 45.100 -0.494 0.000 0.647 426 G HN 0.675 nan 8.290 nan 0.000 0.512 427 E N 1.914 122.021 120.200 -0.155 0.000 2.220 427 E HA 0.458 4.807 4.350 -0.002 0.000 0.272 427 E C 1.009 177.530 176.600 -0.132 0.000 1.099 427 E CA 0.101 56.443 56.400 -0.096 0.000 0.907 427 E CB 0.661 30.338 29.700 -0.038 0.000 1.022 427 E HN 0.532 nan 8.360 nan 0.000 0.428 428 G N 2.012 110.742 108.800 -0.116 0.000 2.503 428 G HA2 0.331 4.290 3.960 -0.002 0.000 0.257 428 G HA3 0.331 4.290 3.960 -0.002 0.000 0.257 428 G C -0.440 174.421 174.900 -0.064 0.000 1.214 428 G CA -0.435 44.603 45.100 -0.104 0.000 0.839 428 G HN 0.347 nan 8.290 nan 0.000 0.559 429 V N 3.614 123.493 119.914 -0.059 0.000 2.487 429 V HA 0.419 4.538 4.120 -0.002 0.000 0.298 429 V C -1.951 174.125 176.094 -0.030 0.000 1.028 429 V CA -1.439 60.838 62.300 -0.039 0.000 0.860 429 V CB 2.290 34.090 31.823 -0.038 0.000 0.991 429 V HN 0.716 nan 8.190 nan 0.000 0.427 430 P HA 0.313 nan 4.420 nan 0.000 0.279 430 P C -0.397 176.896 177.300 -0.011 0.000 1.239 430 P CA 0.012 63.103 63.100 -0.015 0.000 0.789 430 P CB 1.825 33.518 31.700 -0.011 0.000 0.933 431 V N 0.000 119.909 119.914 -0.009 0.000 2.409 431 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 431 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 431 V CB 0.000 31.824 31.823 0.002 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556