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 3ie0_1_D 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 VHTLGGFYGH 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 2.836 123.325 120.500 -0.018 0.000 2.664 2 R HA 0.831 5.170 4.340 -0.002 0.000 0.286 2 R C -1.610 174.665 176.300 -0.042 0.000 0.967 2 R CA -0.749 55.333 56.100 -0.031 0.000 0.933 2 R CB 2.010 32.292 30.300 -0.031 0.000 1.146 2 R HN 0.685 nan 8.270 nan 0.000 0.468 3 I N 3.178 123.709 120.570 -0.066 0.000 2.468 3 I HA 0.254 4.423 4.170 -0.002 0.000 0.285 3 I C -1.520 174.504 176.117 -0.155 0.000 1.039 3 I CA -0.505 60.742 61.300 -0.088 0.000 1.074 3 I CB 1.919 39.875 38.000 -0.073 0.000 1.228 3 I HN 0.230 nan 8.210 nan 0.000 0.436 4 V N 9.583 129.387 119.914 -0.183 0.000 2.347 4 V HA 0.519 4.638 4.120 -0.002 0.000 0.280 4 V C -2.245 173.505 176.094 -0.573 0.000 1.021 4 V CA -1.688 60.386 62.300 -0.376 0.000 0.847 4 V CB 1.066 32.674 31.823 -0.359 0.000 0.990 4 V HN 0.620 nan 8.190 nan 0.000 0.444 5 P HA 0.303 nan 4.420 nan 0.000 0.271 5 P C -0.521 176.276 177.300 -0.838 0.000 1.216 5 P CA 0.099 62.847 63.100 -0.587 0.000 0.776 5 P CB 0.322 31.727 31.700 -0.492 0.000 0.881 6 F N 1.473 121.391 119.950 -0.053 0.000 2.802 6 F HA 0.504 5.030 4.527 -0.002 0.000 0.346 6 F C 0.843 176.927 175.800 0.474 0.000 1.229 6 F CA 0.096 58.072 58.000 -0.039 0.000 1.142 6 F CB 0.730 39.842 39.000 0.186 0.000 1.146 6 F HN 0.466 nan 8.300 nan 0.000 0.510 7 G N -1.024 108.109 108.800 0.555 0.000 2.315 7 G HA2 0.497 4.456 3.960 -0.002 0.000 0.294 7 G HA3 0.497 4.456 3.960 -0.002 0.000 0.294 7 G C 0.021 175.127 174.900 0.343 0.000 1.300 7 G CA -0.008 45.401 45.100 0.515 0.000 0.843 7 G HN 0.720 nan 8.290 nan 0.000 0.527 8 A N -2.000 120.978 122.820 0.263 0.000 2.774 8 A HA 0.221 4.539 4.320 -0.002 0.000 0.290 8 A C 1.127 178.798 177.584 0.143 0.000 1.484 8 A CA 1.982 54.126 52.037 0.179 0.000 0.863 8 A CB -1.572 17.580 19.000 0.254 0.000 0.989 8 A HN 2.580 nan 8.150 nan 0.000 0.554 9 A N -0.625 122.297 122.820 0.170 0.000 2.294 9 A HA 0.649 4.968 4.320 -0.002 0.000 0.316 9 A C 1.012 178.638 177.584 0.070 0.000 1.359 9 A CA 0.217 52.316 52.037 0.103 0.000 0.956 9 A CB 0.015 19.113 19.000 0.164 0.000 1.155 9 A HN 1.423 nan 8.150 nan 0.000 0.544 10 R N 0.081 120.599 120.500 0.031 0.000 3.531 10 R HA -0.193 4.145 4.340 -0.002 0.000 0.280 10 R C -0.169 176.129 176.300 -0.004 0.000 1.130 10 R CA 1.787 57.891 56.100 0.007 0.000 0.757 10 R CB -2.197 28.105 30.300 0.003 0.000 1.218 10 R HN 1.041 nan 8.270 nan 0.000 0.454 11 E N -2.961 117.235 120.200 -0.007 0.000 2.409 11 E HA 0.357 4.706 4.350 -0.002 0.000 0.280 11 E C -0.443 176.086 176.600 -0.118 0.000 1.079 11 E CA -0.623 55.754 56.400 -0.038 0.000 0.840 11 E CB 0.930 30.643 29.700 0.021 0.000 1.309 11 E HN 0.091 nan 8.360 nan 0.000 0.447 12 V N -1.627 118.155 119.914 -0.220 0.000 3.023 12 V HA 0.477 4.596 4.120 -0.002 0.000 0.384 12 V C -0.441 175.428 176.094 -0.374 0.000 1.289 12 V CA 0.286 62.267 62.300 -0.533 0.000 1.383 12 V CB -0.470 31.038 31.823 -0.526 0.000 1.388 12 V HN 0.614 nan 8.190 nan 0.000 0.551 13 T N 0.028 114.491 114.554 -0.152 0.000 2.840 13 T HA 0.650 4.999 4.350 -0.002 0.000 0.317 13 T C 0.754 175.391 174.700 -0.106 0.000 1.401 13 T CA 0.325 62.388 62.100 -0.062 0.000 1.028 13 T CB 1.541 70.456 68.868 0.078 0.000 1.317 13 T HN 1.235 nan 8.240 nan 0.000 0.495 14 G N 1.352 109.912 108.800 -0.401 0.000 2.179 14 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 14 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 14 G C 0.364 175.051 174.900 -0.356 0.000 0.977 14 G CA 0.296 44.880 45.100 -0.860 0.000 0.641 14 G HN 1.052 nan 8.290 nan 0.000 0.533 15 S N 0.583 116.153 115.700 -0.216 0.000 3.799 15 S HA 0.321 4.790 4.470 -0.002 0.000 0.454 15 S C 0.581 175.078 174.600 -0.173 0.000 1.130 15 S CA 1.315 59.420 58.200 -0.159 0.000 0.966 15 S CB -0.070 62.866 63.200 -0.440 0.000 0.680 15 S HN 2.051 nan 8.310 nan 0.000 0.496 16 A N 5.192 127.957 122.820 -0.092 0.000 2.483 16 A HA 0.444 4.763 4.320 -0.002 0.000 0.298 16 A C -0.968 176.726 177.584 0.183 0.000 1.052 16 A CA -0.763 51.255 52.037 -0.032 0.000 0.978 16 A CB 0.646 19.731 19.000 0.141 0.000 1.506 16 A HN 0.907 nan 8.150 nan 0.000 0.388 17 H N 2.290 121.280 119.070 -0.133 0.000 2.762 17 H HA 0.456 5.011 4.556 -0.002 0.000 0.310 17 H C -0.532 174.679 175.328 -0.195 0.000 1.004 17 H CA -1.076 54.857 56.048 -0.192 0.000 1.267 17 H CB 1.949 31.481 29.762 -0.384 0.000 1.437 17 H HN 0.525 nan 8.280 nan 0.000 0.498 18 L N 4.040 125.249 121.223 -0.024 0.000 2.418 18 L HA 0.119 4.458 4.340 -0.002 0.000 0.274 18 L C -0.747 176.067 176.870 -0.094 0.000 1.135 18 L CA -0.393 54.349 54.840 -0.163 0.000 0.870 18 L CB 0.221 42.160 42.059 -0.199 0.000 1.154 18 L HN 0.513 nan 8.230 nan 0.000 0.462 19 L N 6.809 127.973 121.223 -0.099 0.000 2.262 19 L HA 0.458 4.797 4.340 -0.002 0.000 0.288 19 L C -1.066 175.774 176.870 -0.050 0.000 1.035 19 L CA -0.039 54.767 54.840 -0.056 0.000 0.820 19 L CB 0.647 42.688 42.059 -0.030 0.000 1.204 19 L HN 0.537 nan 8.230 nan 0.000 0.424 20 L N 6.490 127.692 121.223 -0.036 0.000 2.259 20 L HA 0.856 5.195 4.340 -0.002 0.000 0.288 20 L C 0.102 176.963 176.870 -0.014 0.000 1.051 20 L CA -0.130 54.696 54.840 -0.024 0.000 0.824 20 L CB 0.567 42.617 42.059 -0.015 0.000 1.206 20 L HN 0.829 nan 8.230 nan 0.000 0.429 21 A N 1.514 124.328 122.820 -0.010 0.000 2.581 21 A HA 0.687 5.006 4.320 -0.002 0.000 0.290 21 A C 0.642 178.226 177.584 -0.001 0.000 1.119 21 A CA -0.069 51.966 52.037 -0.003 0.000 0.670 21 A CB 0.851 19.852 19.000 0.002 0.000 1.280 21 A HN 0.762 nan 8.150 nan 0.000 0.425 22 G N -0.781 108.020 108.800 0.001 0.000 2.420 22 G HA2 0.145 4.104 3.960 -0.002 0.000 0.305 22 G HA3 0.145 4.104 3.960 -0.002 0.000 0.305 22 G C 1.837 176.738 174.900 0.001 0.000 0.971 22 G CA 1.937 47.038 45.100 0.001 0.000 0.843 22 G HN 2.879 nan 8.290 nan 0.000 0.512 23 G N -2.338 106.462 108.800 0.001 0.000 2.143 23 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.248 23 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.248 23 G C 0.395 175.297 174.900 0.004 0.000 0.991 23 G CA 1.013 46.114 45.100 0.003 0.000 0.689 23 G HN 0.930 nan 8.290 nan 0.000 0.522 24 R N -0.979 119.522 120.500 0.002 0.000 2.905 24 R HA 0.696 5.035 4.340 -0.002 0.000 0.260 24 R C -0.182 176.111 176.300 -0.011 0.000 1.086 24 R CA -0.952 55.149 56.100 0.002 0.000 0.978 24 R CB 1.017 31.321 30.300 0.007 0.000 1.215 24 R HN 0.262 nan 8.270 nan 0.000 0.480 25 R N 0.611 121.099 120.500 -0.020 0.000 2.422 25 R HA 0.443 4.782 4.340 -0.002 0.000 0.307 25 R C -0.982 175.272 176.300 -0.077 0.000 1.004 25 R CA -0.607 55.460 56.100 -0.055 0.000 0.882 25 R CB 1.878 32.138 30.300 -0.067 0.000 1.164 25 R HN 0.183 nan 8.270 nan 0.000 0.489 26 V N 4.802 124.667 119.914 -0.081 0.000 2.357 26 V HA 0.281 4.400 4.120 -0.002 0.000 0.284 26 V C 0.274 176.288 176.094 -0.134 0.000 1.018 26 V CA -0.776 61.477 62.300 -0.079 0.000 0.841 26 V CB 1.860 33.667 31.823 -0.027 0.000 0.991 26 V HN 0.617 nan 8.190 nan 0.000 0.437 27 L N 5.595 126.694 121.223 -0.206 0.000 2.319 27 L HA 0.383 4.722 4.340 -0.002 0.000 0.280 27 L C -0.953 175.842 176.870 -0.126 0.000 1.099 27 L CA -0.508 54.170 54.840 -0.270 0.000 0.828 27 L CB 1.296 43.099 42.059 -0.427 0.000 1.150 27 L HN 0.471 nan 8.230 nan 0.000 0.442 28 L N 5.311 126.473 121.223 -0.101 0.000 2.262 28 L HA 0.405 4.744 4.340 -0.002 0.000 0.288 28 L C -0.103 176.770 176.870 0.005 0.000 1.035 28 L CA 0.083 54.944 54.840 0.035 0.000 0.820 28 L CB 0.610 42.695 42.059 0.043 0.000 1.204 28 L HN 0.616 nan 8.230 nan 0.000 0.424 29 D N 1.399 121.861 120.400 0.104 0.000 10.448 29 D HA -0.282 4.357 4.640 -0.002 0.000 0.360 29 D C -0.257 176.024 176.300 -0.031 0.000 3.024 29 D CA 0.678 54.727 54.000 0.083 0.000 2.424 29 D CB -0.181 40.734 40.800 0.192 0.000 1.149 29 D HN 0.753 nan 8.370 nan 0.000 1.024 30 C N 1.807 121.098 119.300 -0.015 0.000 2.629 30 C HA 0.510 4.969 4.460 -0.002 0.000 0.252 30 C C 0.536 175.536 174.990 0.016 0.000 0.933 30 C CA 0.422 59.432 59.018 -0.014 0.000 0.891 30 C CB -0.728 26.986 27.740 -0.042 0.000 1.708 30 C HN 0.729 nan 8.230 nan 0.000 0.711 31 G N 2.345 111.115 108.800 -0.050 0.000 2.547 31 G HA2 0.621 4.580 3.960 -0.002 0.000 0.291 31 G HA3 0.621 4.580 3.960 -0.002 0.000 0.291 31 G C -0.131 174.700 174.900 -0.115 0.000 1.211 31 G CA -0.424 44.639 45.100 -0.062 0.000 0.950 31 G HN 0.880 nan 8.290 nan 0.000 0.504 32 M N -1.228 118.334 119.600 -0.062 0.000 2.527 32 M HA 0.750 5.229 4.480 -0.002 0.000 0.283 32 M C -1.109 175.051 176.300 -0.233 0.000 1.188 32 M CA -0.525 54.718 55.300 -0.096 0.000 0.941 32 M CB 1.105 33.815 32.600 0.184 0.000 1.498 32 M HN 0.203 nan 8.290 nan 0.000 0.510 33 F N 0.449 120.388 119.950 -0.017 0.000 2.422 33 F HA 0.506 5.032 4.527 -0.002 0.000 0.333 33 F C -0.075 175.727 175.800 0.003 0.000 1.095 33 F CA -0.245 57.740 58.000 -0.024 0.000 1.038 33 F CB 1.664 40.621 39.000 -0.072 0.000 1.156 33 F HN 0.547 nan 8.300 nan 0.000 0.483 34 Q N 1.114 121.043 119.800 0.215 0.000 2.375 34 Q HA 0.674 5.013 4.340 -0.002 0.000 0.271 34 Q C 0.091 176.152 176.000 0.102 0.000 1.074 34 Q CA -0.657 55.230 55.803 0.141 0.000 0.808 34 Q CB 2.691 31.501 28.738 0.119 0.000 1.327 34 Q HN 0.939 nan 8.270 nan 0.000 0.441 35 G N 1.274 110.123 108.800 0.081 0.000 2.445 35 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.212 35 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.212 35 G C -0.392 174.526 174.900 0.030 0.000 1.217 35 G CA -0.559 44.571 45.100 0.051 0.000 1.002 35 G HN 0.561 nan 8.290 nan 0.000 0.574 36 K N 0.883 121.286 120.400 0.006 0.000 2.632 36 K HA 0.113 4.432 4.320 -0.002 0.000 0.196 36 K C 0.955 177.528 176.600 -0.044 0.000 1.023 36 K CA 0.879 57.157 56.287 -0.015 0.000 1.098 36 K CB 0.080 32.566 32.500 -0.023 0.000 0.862 36 K HN 0.368 nan 8.250 nan 0.000 0.504 37 E N 0.083 120.259 120.200 -0.041 0.000 2.539 37 E HA -0.059 4.290 4.350 -0.002 0.000 0.215 37 E C 1.052 177.611 176.600 -0.068 0.000 0.965 37 E CA 0.090 56.420 56.400 -0.116 0.000 1.019 37 E CB 0.463 30.058 29.700 -0.175 0.000 1.059 37 E HN 0.338 nan 8.360 nan 0.000 0.496 38 E N 1.163 121.377 120.200 0.024 0.000 2.444 38 E HA -0.188 4.161 4.350 -0.002 0.000 0.204 38 E C 1.434 178.055 176.600 0.034 0.000 1.049 38 E CA 0.799 57.236 56.400 0.062 0.000 0.872 38 E CB 0.135 29.894 29.700 0.098 0.000 0.791 38 E HN 0.173 nan 8.360 nan 0.000 0.548 39 A N 0.545 123.370 122.820 0.008 0.000 2.021 39 A HA -0.010 4.308 4.320 -0.002 0.000 0.216 39 A C 1.961 179.535 177.584 -0.017 0.000 1.163 39 A CA 0.366 52.436 52.037 0.056 0.000 0.676 39 A CB -0.060 18.939 19.000 -0.001 0.000 0.818 39 A HN 0.147 nan 8.150 nan 0.000 0.453 40 R N 0.198 120.608 120.500 -0.151 0.000 2.237 40 R HA -0.059 4.280 4.340 -0.002 0.000 0.219 40 R C 1.243 177.448 176.300 -0.160 0.000 1.080 40 R CA 1.253 57.219 56.100 -0.222 0.000 0.995 40 R CB -0.423 29.547 30.300 -0.550 0.000 0.875 40 R HN 0.658 nan 8.270 nan 0.000 0.462 41 N N -0.216 118.332 118.700 -0.253 0.000 2.519 41 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 41 N C 1.016 176.045 175.510 -0.802 0.000 1.062 41 N CA 0.404 53.017 53.050 -0.728 0.000 0.910 41 N CB 0.071 37.683 38.487 -1.458 0.000 0.958 41 N HN 0.334 nan 8.380 nan 0.000 0.445 42 H N -0.336 118.554 119.070 -0.299 0.000 2.595 42 H HA 0.265 4.820 4.556 -0.002 0.000 0.265 42 H C 0.818 176.058 175.328 -0.147 0.000 0.953 42 H CA 0.019 55.983 56.048 -0.139 0.000 1.197 42 H CB 0.365 30.094 29.762 -0.054 0.000 1.438 42 H HN 0.137 nan 8.280 nan 0.000 0.531 43 A N 2.859 125.631 122.820 -0.081 0.000 2.287 43 A HA 0.339 4.657 4.320 -0.002 0.000 0.273 43 A C -1.779 175.691 177.584 -0.190 0.000 1.091 43 A CA -1.171 50.803 52.037 -0.104 0.000 0.817 43 A CB 0.020 18.956 19.000 -0.107 0.000 1.069 43 A HN 0.011 nan 8.150 nan 0.000 0.492 44 P HA 0.099 nan 4.420 nan 0.000 0.271 44 P C 0.134 177.292 177.300 -0.237 0.000 1.233 44 P CA -0.042 62.934 63.100 -0.207 0.000 0.789 44 P CB 0.310 31.950 31.700 -0.100 0.000 0.951 45 F N 0.250 120.015 119.950 -0.308 0.000 2.060 45 F HA 0.082 4.608 4.527 -0.002 0.000 0.295 45 F C 2.252 177.773 175.800 -0.465 0.000 1.120 45 F CA 2.615 60.289 58.000 -0.544 0.000 1.205 45 F CB -0.980 37.203 39.000 -1.361 0.000 0.986 45 F HN 0.609 nan 8.300 nan 0.000 0.470 46 G N -1.436 107.136 108.800 -0.379 0.000 2.370 46 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.174 46 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.174 46 G C -0.173 174.549 174.900 -0.297 0.000 1.002 46 G CA -0.166 44.851 45.100 -0.139 0.000 0.730 46 G HN 0.390 nan 8.290 nan 0.000 0.497 47 F N -0.341 119.394 119.950 -0.358 0.000 2.645 47 F HA 0.760 5.286 4.527 -0.002 0.000 0.310 47 F C -1.008 174.695 175.800 -0.162 0.000 1.102 47 F CA -1.852 55.963 58.000 -0.309 0.000 0.952 47 F CB 1.015 39.694 39.000 -0.536 0.000 1.326 47 F HN -0.051 nan 8.300 nan 0.000 0.456 48 D N 3.663 124.105 120.400 0.070 0.000 2.339 48 D HA 0.330 4.969 4.640 -0.002 0.000 0.241 48 D C -1.424 174.926 176.300 0.082 0.000 1.183 48 D CA -2.574 51.445 54.000 0.031 0.000 0.859 48 D CB 1.437 42.258 40.800 0.036 0.000 1.067 48 D HN 0.299 nan 8.370 nan 0.000 0.484 49 P HA -0.195 nan 4.420 nan 0.000 0.216 49 P C 0.723 178.058 177.300 0.058 0.000 1.150 49 P CA 1.105 64.206 63.100 0.001 0.000 0.837 49 P CB 0.277 31.957 31.700 -0.034 0.000 0.786 50 K N -0.400 120.039 120.400 0.066 0.000 2.442 50 K HA -0.093 4.226 4.320 -0.002 0.000 0.198 50 K C 1.551 178.191 176.600 0.068 0.000 1.044 50 K CA 0.766 57.096 56.287 0.071 0.000 0.948 50 K CB -0.086 32.440 32.500 0.042 0.000 0.762 50 K HN 0.150 nan 8.250 nan 0.000 0.472 51 E N 0.482 120.716 120.200 0.056 0.000 2.481 51 E HA 0.046 4.395 4.350 -0.002 0.000 0.198 51 E C -0.242 176.373 176.600 0.025 0.000 1.027 51 E CA 0.074 56.498 56.400 0.040 0.000 0.900 51 E CB 0.520 30.240 29.700 0.033 0.000 0.993 51 E HN -0.046 nan 8.360 nan 0.000 0.482 52 V N 2.186 122.111 119.914 0.018 0.000 2.649 52 V HA 0.036 4.154 4.120 -0.002 0.000 0.292 52 V C 1.183 177.332 176.094 0.091 0.000 1.055 52 V CA 0.044 62.313 62.300 -0.051 0.000 1.023 52 V CB 1.440 33.084 31.823 -0.300 0.000 0.992 52 V HN 0.055 nan 8.190 nan 0.000 0.480 53 D N 2.350 122.784 120.400 0.057 0.000 2.324 53 D HA 0.350 4.989 4.640 -0.002 0.000 0.212 53 D C 0.491 176.893 176.300 0.170 0.000 0.984 53 D CA 1.084 55.148 54.000 0.107 0.000 0.885 53 D CB 1.145 41.982 40.800 0.061 0.000 0.996 53 D HN 0.665 nan 8.370 nan 0.000 0.505 54 A N 0.179 123.076 122.820 0.128 0.000 2.601 54 A HA 0.542 4.861 4.320 -0.002 0.000 0.291 54 A C -1.806 175.815 177.584 0.062 0.000 1.075 54 A CA -0.592 51.562 52.037 0.195 0.000 0.671 54 A CB 1.974 21.132 19.000 0.264 0.000 1.277 54 A HN -0.024 nan 8.150 nan 0.000 0.417 55 V N 0.770 120.756 119.914 0.120 0.000 2.851 55 V HA 0.775 4.894 4.120 -0.002 0.000 0.307 55 V C -2.096 174.095 176.094 0.162 0.000 1.129 55 V CA -0.595 61.722 62.300 0.028 0.000 0.932 55 V CB 1.533 33.276 31.823 -0.133 0.000 1.024 55 V HN 0.928 nan 8.190 nan 0.000 0.426 56 L N 6.679 127.992 121.223 0.150 0.000 2.346 56 L HA 0.699 5.038 4.340 -0.002 0.000 0.276 56 L C -0.744 176.266 176.870 0.233 0.000 1.006 56 L CA -0.424 54.564 54.840 0.247 0.000 0.817 56 L CB 1.709 43.894 42.059 0.210 0.000 1.272 56 L HN 0.520 nan 8.230 nan 0.000 0.421 57 L N 1.760 123.125 121.223 0.236 0.000 2.307 57 L HA 0.492 4.831 4.340 -0.002 0.000 0.284 57 L C 1.298 178.174 176.870 0.011 0.000 1.023 57 L CA -0.016 54.888 54.840 0.107 0.000 0.810 57 L CB 1.591 43.675 42.059 0.042 0.000 1.231 57 L HN 0.816 nan 8.230 nan 0.000 0.423 58 T N -1.687 112.841 114.554 -0.044 0.000 3.035 58 T HA 0.127 4.476 4.350 -0.002 0.000 0.259 58 T C 0.407 175.019 174.700 -0.147 0.000 1.078 58 T CA 0.772 62.774 62.100 -0.162 0.000 1.132 58 T CB -0.198 68.596 68.868 -0.123 0.000 0.900 58 T HN 0.687 nan 8.240 nan 0.000 0.480 59 H N -2.376 116.518 119.070 -0.293 0.000 3.005 59 H HA 0.573 5.127 4.556 -0.002 0.000 0.311 59 H C 0.673 175.894 175.328 -0.179 0.000 1.366 59 H CA -0.543 55.325 56.048 -0.300 0.000 1.210 59 H CB 1.008 30.551 29.762 -0.365 0.000 1.894 59 H HN 0.001 nan 8.280 nan 0.000 0.520 60 A N 0.561 123.300 122.820 -0.135 0.000 2.131 60 A HA -0.097 4.222 4.320 -0.002 0.000 0.220 60 A C 0.691 178.294 177.584 0.032 0.000 1.158 60 A CA 0.636 52.629 52.037 -0.073 0.000 0.665 60 A CB -1.466 17.508 19.000 -0.043 0.000 0.795 60 A HN 0.710 nan 8.150 nan 0.000 0.460 61 H N -1.239 117.817 119.070 -0.023 0.000 3.152 61 H HA -0.030 4.525 4.556 -0.002 0.000 0.319 61 H C 1.203 176.573 175.328 0.070 0.000 0.994 61 H CA -0.317 55.780 56.048 0.083 0.000 1.370 61 H CB 0.521 30.439 29.762 0.260 0.000 1.322 61 H HN 0.231 nan 8.280 nan 0.000 0.590 62 L N 2.992 124.349 121.223 0.222 0.000 2.187 62 L HA -0.187 4.152 4.340 -0.002 0.000 0.213 62 L C 1.825 178.777 176.870 0.137 0.000 1.100 62 L CA 1.692 56.627 54.840 0.158 0.000 0.765 62 L CB -0.465 41.687 42.059 0.155 0.000 0.904 62 L HN 0.759 nan 8.230 nan 0.000 0.437 63 D N -3.164 117.335 120.400 0.164 0.000 2.413 63 D HA -0.093 4.545 4.640 -0.002 0.000 0.237 63 D C 0.921 177.180 176.300 -0.067 0.000 1.171 63 D CA 0.302 54.341 54.000 0.066 0.000 0.839 63 D CB -0.167 40.690 40.800 0.095 0.000 0.950 63 D HN 0.489 nan 8.370 nan 0.000 0.499 64 H N -1.230 117.835 119.070 -0.009 0.000 3.935 64 H HA 0.136 4.690 4.556 -0.002 0.000 0.264 64 H C 0.950 176.235 175.328 -0.072 0.000 1.148 64 H CA 0.187 56.186 56.048 -0.082 0.000 1.177 64 H CB 1.543 31.119 29.762 -0.309 0.000 1.511 64 H HN 0.051 nan 8.280 nan 0.000 0.745 65 V N -0.633 119.319 119.914 0.064 0.000 3.497 65 V HA 0.128 4.246 4.120 -0.002 0.000 0.272 65 V C 2.385 178.501 176.094 0.035 0.000 1.474 65 V CA 0.954 63.276 62.300 0.037 0.000 1.025 65 V CB 0.775 32.609 31.823 0.018 0.000 0.820 65 V HN 0.385 nan 8.190 nan 0.000 0.437 66 G N 1.226 110.067 108.800 0.068 0.000 2.596 66 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.223 66 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.223 66 G C 1.557 176.538 174.900 0.136 0.000 1.120 66 G CA 1.323 46.496 45.100 0.121 0.000 0.752 66 G HN 0.481 nan 8.290 nan 0.000 0.596 67 R N -0.884 119.705 120.500 0.147 0.000 2.362 67 R HA 0.284 4.623 4.340 -0.002 0.000 0.227 67 R C 2.080 178.492 176.300 0.188 0.000 0.905 67 R CA -0.391 55.865 56.100 0.261 0.000 1.067 67 R CB -0.093 30.428 30.300 0.368 0.000 1.078 67 R HN 0.306 nan 8.270 nan 0.000 0.516 68 L N 2.884 124.151 121.223 0.073 0.000 1.978 68 L HA -0.152 4.187 4.340 -0.002 0.000 0.218 68 L C -0.928 176.061 176.870 0.199 0.000 1.075 68 L CA 2.255 57.173 54.840 0.132 0.000 0.767 68 L CB -0.870 41.248 42.059 0.098 0.000 0.890 68 L HN 0.047 nan 8.230 nan 0.000 0.434 69 P HA -0.248 nan 4.420 nan 0.000 0.218 69 P C 1.441 178.782 177.300 0.068 0.000 1.148 69 P CA 1.769 64.791 63.100 -0.131 0.000 0.822 69 P CB -0.129 31.198 31.700 -0.622 0.000 0.784 70 K N -0.286 120.152 120.400 0.063 0.000 2.057 70 K HA -0.131 4.187 4.320 -0.002 0.000 0.206 70 K C 2.204 179.041 176.600 0.395 0.000 1.050 70 K CA 0.774 57.234 56.287 0.288 0.000 0.935 70 K CB -0.651 32.080 32.500 0.385 0.000 0.715 70 K HN -0.070 nan 8.250 nan 0.000 0.439 71 L N 0.802 122.287 121.223 0.437 0.000 2.081 71 L HA -0.159 4.179 4.340 -0.002 0.000 0.212 71 L C 1.810 178.749 176.870 0.115 0.000 1.080 71 L CA 1.747 56.717 54.840 0.217 0.000 0.754 71 L CB -0.452 41.529 42.059 -0.130 0.000 0.893 71 L HN 0.164 nan 8.230 nan 0.000 0.433 72 F N -0.828 119.219 119.950 0.161 0.000 2.187 72 F HA -0.037 4.489 4.527 -0.002 0.000 0.295 72 F C 2.685 178.539 175.800 0.089 0.000 1.091 72 F CA 1.314 59.372 58.000 0.097 0.000 1.308 72 F CB -0.549 38.456 39.000 0.008 0.000 1.030 72 F HN -0.009 nan 8.300 nan 0.000 0.487 73 R N 0.995 121.671 120.500 0.293 0.000 2.139 73 R HA -0.176 4.162 4.340 -0.002 0.000 0.243 73 R C 0.953 177.352 176.300 0.165 0.000 1.145 73 R CA 1.682 57.908 56.100 0.210 0.000 0.976 73 R CB -0.298 30.132 30.300 0.217 0.000 0.866 73 R HN 0.335 nan 8.270 nan 0.000 0.449 74 E N -1.289 119.016 120.200 0.175 0.000 2.368 74 E HA 0.107 4.456 4.350 -0.002 0.000 0.188 74 E C 0.444 177.102 176.600 0.096 0.000 1.061 74 E CA 0.332 56.813 56.400 0.134 0.000 0.933 74 E CB 0.801 30.602 29.700 0.167 0.000 1.091 74 E HN 0.654 nan 8.360 nan 0.000 0.458 75 G N 1.297 110.145 108.800 0.081 0.000 2.213 75 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.226 75 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.226 75 G C -0.025 174.867 174.900 -0.014 0.000 0.992 75 G CA -0.203 44.920 45.100 0.040 0.000 0.632 75 G HN 0.482 nan 8.290 nan 0.000 0.511 76 Y N 1.187 121.356 120.300 -0.219 0.000 2.620 76 Y HA 0.487 5.035 4.550 -0.002 0.000 0.330 76 Y C 1.263 176.854 175.900 -0.514 0.000 1.186 76 Y CA 0.197 58.039 58.100 -0.431 0.000 1.467 76 Y CB 0.565 38.596 38.460 -0.716 0.000 1.262 76 Y HN 0.028 nan 8.280 nan 0.000 0.550 77 R N 3.785 123.622 120.500 -1.105 0.000 2.592 77 R HA 0.287 4.626 4.340 -0.002 0.000 0.439 77 R C 0.087 175.923 176.300 -0.773 0.000 0.995 77 R CA 0.051 55.670 56.100 -0.803 0.000 1.141 77 R CB 0.559 30.704 30.300 -0.258 0.000 1.495 77 R HN 0.798 nan 8.270 nan 0.000 0.579 78 G N 0.427 108.313 108.800 -1.524 0.000 2.537 78 G HA2 0.454 4.412 3.960 -0.002 0.000 0.297 78 G HA3 0.454 4.412 3.960 -0.002 0.000 0.297 78 G C -2.450 172.350 174.900 -0.167 0.000 1.310 78 G CA -1.292 43.475 45.100 -0.554 0.000 1.027 78 G HN -0.061 nan 8.290 nan 0.000 0.505 79 P HA 0.343 nan 4.420 nan 0.000 0.277 79 P C -0.917 176.357 177.300 -0.042 0.000 1.240 79 P CA -0.340 62.718 63.100 -0.071 0.000 0.798 79 P CB 1.876 33.392 31.700 -0.306 0.000 0.979 80 V N 3.222 123.062 119.914 -0.124 0.000 2.380 80 V HA 0.238 4.357 4.120 -0.002 0.000 0.286 80 V C -0.523 175.487 176.094 -0.140 0.000 1.015 80 V CA -0.549 61.754 62.300 0.005 0.000 0.834 80 V CB 0.276 32.221 31.823 0.203 0.000 1.009 80 V HN 0.391 nan 8.190 nan 0.000 0.428 81 Y N 2.918 123.288 120.300 0.117 0.000 2.304 81 Y HA 0.761 5.310 4.550 -0.002 0.000 0.328 81 Y C 0.597 176.609 175.900 0.186 0.000 1.123 81 Y CA -0.023 58.139 58.100 0.104 0.000 1.218 81 Y CB 1.587 40.061 38.460 0.023 0.000 1.207 81 Y HN 0.773 nan 8.280 nan 0.000 0.495 82 A N 0.697 123.705 122.820 0.313 0.000 2.586 82 A HA 0.630 4.949 4.320 -0.002 0.000 0.290 82 A C -0.481 177.148 177.584 0.075 0.000 1.086 82 A CA -0.764 51.381 52.037 0.179 0.000 0.665 82 A CB 0.459 19.469 19.000 0.018 0.000 1.279 82 A HN 0.669 nan 8.150 nan 0.000 0.423 83 T N -1.101 113.351 114.554 -0.170 0.000 2.868 83 T HA 0.415 4.764 4.350 -0.002 0.000 0.292 83 T C 1.115 175.704 174.700 -0.185 0.000 1.028 83 T CA -0.078 61.902 62.100 -0.200 0.000 1.059 83 T CB 0.799 69.411 68.868 -0.427 0.000 0.991 83 T HN 0.625 nan 8.240 nan 0.000 0.531 84 R N 1.412 121.870 120.500 -0.071 0.000 2.113 84 R HA -0.125 4.214 4.340 -0.002 0.000 0.244 84 R C 2.761 178.922 176.300 -0.233 0.000 1.142 84 R CA 2.080 58.143 56.100 -0.061 0.000 0.953 84 R CB -1.368 28.985 30.300 0.088 0.000 0.860 84 R HN 0.894 nan 8.270 nan 0.000 0.438 85 A N -0.521 121.926 122.820 -0.621 0.000 1.883 85 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 85 A C 2.201 179.511 177.584 -0.456 0.000 1.186 85 A CA 2.280 53.844 52.037 -0.788 0.000 0.624 85 A CB -1.121 16.890 19.000 -1.647 0.000 0.822 85 A HN 0.409 nan 8.150 nan 0.000 0.444 86 T N -0.108 114.189 114.554 -0.429 0.000 2.652 86 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 86 T C 1.901 176.498 174.700 -0.171 0.000 1.039 86 T CA 1.760 63.698 62.100 -0.271 0.000 1.153 86 T CB -0.667 68.046 68.868 -0.258 0.000 0.863 86 T HN 0.172 nan 8.240 nan 0.000 0.428 87 V N 1.647 121.474 119.914 -0.146 0.000 2.282 87 V HA -0.192 3.926 4.120 -0.002 0.000 0.249 87 V C 2.505 178.553 176.094 -0.077 0.000 1.057 87 V CA 1.675 63.922 62.300 -0.088 0.000 1.032 87 V CB -0.809 30.974 31.823 -0.066 0.000 0.645 87 V HN 0.427 nan 8.190 nan 0.000 0.447 88 L N -1.111 120.057 121.223 -0.093 0.000 2.027 88 L HA -0.134 4.204 4.340 -0.002 0.000 0.206 88 L C 2.443 179.284 176.870 -0.049 0.000 1.074 88 L CA 1.413 56.216 54.840 -0.062 0.000 0.745 88 L CB -0.527 41.496 42.059 -0.060 0.000 0.898 88 L HN 0.280 nan 8.230 nan 0.000 0.433 89 L N -0.897 120.283 121.223 -0.072 0.000 1.989 89 L HA -0.290 4.049 4.340 -0.002 0.000 0.211 89 L C 2.713 179.570 176.870 -0.021 0.000 1.071 89 L CA 1.434 56.252 54.840 -0.037 0.000 0.749 89 L CB -0.446 41.576 42.059 -0.062 0.000 0.890 89 L HN 0.322 nan 8.230 nan 0.000 0.431 90 M N -0.374 119.201 119.600 -0.041 0.000 2.192 90 M HA -0.312 4.166 4.480 -0.002 0.000 0.259 90 M C 2.203 178.496 176.300 -0.013 0.000 1.071 90 M CA 1.836 57.121 55.300 -0.025 0.000 1.082 90 M CB -0.187 32.388 32.600 -0.043 0.000 1.373 90 M HN 0.287 nan 8.290 nan 0.000 0.408 91 E N 0.233 120.422 120.200 -0.019 0.000 2.106 91 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 91 E C 1.792 178.395 176.600 0.005 0.000 0.984 91 E CA 1.149 57.542 56.400 -0.012 0.000 0.806 91 E CB -0.025 29.665 29.700 -0.017 0.000 0.750 91 E HN 0.592 nan 8.360 nan 0.000 0.458 92 I N 0.319 120.895 120.570 0.010 0.000 2.193 92 I HA -0.234 3.935 4.170 -0.002 0.000 0.240 92 I C 2.365 178.504 176.117 0.037 0.000 1.084 92 I CA 0.603 61.916 61.300 0.022 0.000 1.365 92 I CB -0.191 37.822 38.000 0.023 0.000 1.064 92 I HN 0.031 nan 8.210 nan 0.000 0.410 93 V N 0.863 120.803 119.914 0.045 0.000 2.380 93 V HA -0.289 3.829 4.120 -0.002 0.000 0.251 93 V C 2.332 178.470 176.094 0.074 0.000 1.063 93 V CA 1.675 64.016 62.300 0.068 0.000 1.055 93 V CB -0.570 31.299 31.823 0.077 0.000 0.657 93 V HN 0.307 nan 8.190 nan 0.000 0.455 94 L N -0.535 120.721 121.223 0.055 0.000 2.127 94 L HA 0.021 4.360 4.340 -0.002 0.000 0.203 94 L C 2.372 179.297 176.870 0.091 0.000 1.080 94 L CA 1.487 56.370 54.840 0.072 0.000 0.768 94 L CB -0.831 41.242 42.059 0.022 0.000 0.924 94 L HN 0.334 nan 8.230 nan 0.000 0.444 95 E N -0.651 119.582 120.200 0.055 0.000 2.409 95 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 95 E C 1.286 177.910 176.600 0.040 0.000 1.024 95 E CA 0.841 57.268 56.400 0.045 0.000 0.861 95 E CB 0.026 29.740 29.700 0.024 0.000 0.788 95 E HN 0.551 nan 8.360 nan 0.000 0.521 96 D N 0.729 121.158 120.400 0.049 0.000 2.269 96 D HA -0.017 4.621 4.640 -0.002 0.000 0.220 96 D C 1.949 178.278 176.300 0.049 0.000 0.962 96 D CA 0.849 54.874 54.000 0.043 0.000 0.884 96 D CB 0.154 40.983 40.800 0.049 0.000 1.023 96 D HN 0.048 nan 8.370 nan 0.000 0.484 97 A N 1.535 124.404 122.820 0.080 0.000 2.019 97 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 97 A C 2.450 180.051 177.584 0.029 0.000 1.164 97 A CA 0.790 52.883 52.037 0.093 0.000 0.644 97 A CB -0.788 18.314 19.000 0.169 0.000 0.805 97 A HN 0.433 nan 8.150 nan 0.000 0.449 98 L N -0.831 120.407 121.223 0.024 0.000 2.044 98 L HA -0.145 4.194 4.340 -0.002 0.000 0.205 98 L C 2.510 179.320 176.870 -0.100 0.000 1.075 98 L CA 2.157 56.936 54.840 -0.101 0.000 0.747 98 L CB -0.347 41.709 42.059 -0.005 0.000 0.903 98 L HN 0.452 nan 8.230 nan 0.000 0.435 99 K N -0.380 119.997 120.400 -0.037 0.000 2.002 99 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 99 K C 0.453 177.036 176.600 -0.029 0.000 1.048 99 K CA 1.235 57.504 56.287 -0.029 0.000 0.930 99 K CB 0.057 32.552 32.500 -0.008 0.000 0.714 99 K HN 0.214 nan 8.250 nan 0.000 0.438 100 V N 2.552 122.459 119.914 -0.013 0.000 2.270 100 V HA 0.301 4.420 4.120 -0.002 0.000 0.263 100 V C -0.413 175.679 176.094 -0.004 0.000 1.066 100 V CA -0.098 62.201 62.300 -0.002 0.000 0.857 100 V CB 0.353 32.187 31.823 0.018 0.000 1.099 100 V HN 0.327 nan 8.190 nan 0.000 0.476 101 M N 2.952 122.537 119.600 -0.024 0.000 2.355 101 M HA 0.292 4.771 4.480 -0.002 0.000 0.232 101 M C -0.152 176.138 176.300 -0.017 0.000 0.988 101 M CA -0.326 54.961 55.300 -0.022 0.000 0.931 101 M CB 1.649 34.189 32.600 -0.101 0.000 2.294 101 M HN 0.465 nan 8.290 nan 0.000 0.459 102 D N 2.298 122.712 120.400 0.022 0.000 2.078 102 D HA -0.072 4.567 4.640 -0.002 0.000 0.193 102 D C -0.188 176.136 176.300 0.041 0.000 0.990 102 D CA 1.544 55.560 54.000 0.026 0.000 0.827 102 D CB 0.365 41.188 40.800 0.038 0.000 0.975 102 D HN 0.564 nan 8.370 nan 0.000 0.451 103 E N 1.838 122.099 120.200 0.102 0.000 2.042 103 E HA 0.218 4.567 4.350 -0.002 0.000 0.260 103 E C -2.204 174.558 176.600 0.269 0.000 0.975 103 E CA -1.777 54.736 56.400 0.187 0.000 0.799 103 E CB 1.494 31.353 29.700 0.266 0.000 1.131 103 E HN 0.252 nan 8.360 nan 0.000 0.423 104 P HA 0.069 nan 4.420 nan 0.000 0.276 104 P C -0.112 177.235 177.300 0.078 0.000 1.243 104 P CA -0.280 62.746 63.100 -0.124 0.000 0.768 104 P CB 0.109 31.664 31.700 -0.242 0.000 0.856 105 F N 2.505 122.374 119.950 -0.135 0.000 2.708 105 F HA 0.517 5.043 4.527 -0.002 0.000 0.300 105 F C -0.329 175.598 175.800 0.212 0.000 1.118 105 F CA -1.138 56.850 58.000 -0.020 0.000 1.307 105 F CB -0.223 38.542 39.000 -0.393 0.000 0.986 105 F HN 0.112 nan 8.300 nan 0.000 0.522 106 F N -1.661 118.161 119.950 -0.214 0.000 2.765 106 F HA 0.775 5.301 4.527 -0.002 0.000 0.313 106 F C -0.364 175.353 175.800 -0.138 0.000 1.136 106 F CA -1.710 56.201 58.000 -0.148 0.000 0.952 106 F CB 0.354 39.228 39.000 -0.210 0.000 1.268 106 F HN 0.081 nan 8.300 nan 0.000 0.441 107 G N 0.102 108.938 108.800 0.059 0.000 3.107 107 G HA2 0.685 4.644 3.960 -0.002 0.000 0.232 107 G HA3 0.685 4.644 3.960 -0.002 0.000 0.232 107 G C -2.506 172.443 174.900 0.081 0.000 1.339 107 G CA -1.379 43.701 45.100 -0.033 0.000 1.033 107 G HN 0.501 nan 8.290 nan 0.000 0.567 108 P HA -0.047 nan 4.420 nan 0.000 0.215 108 P C 1.009 178.336 177.300 0.046 0.000 1.157 108 P CA 1.396 64.520 63.100 0.040 0.000 0.859 108 P CB 0.214 31.920 31.700 0.010 0.000 0.786 109 E N 0.606 120.832 120.200 0.043 0.000 2.130 109 E HA -0.197 4.151 4.350 -0.002 0.000 0.196 109 E C 1.796 178.424 176.600 0.047 0.000 0.998 109 E CA 1.505 57.929 56.400 0.041 0.000 0.806 109 E CB -1.073 28.655 29.700 0.046 0.000 0.738 109 E HN 0.363 nan 8.360 nan 0.000 0.459 110 D N 0.415 120.864 120.400 0.082 0.000 2.077 110 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 110 D C 2.180 178.475 176.300 -0.008 0.000 0.983 110 D CA 1.416 55.467 54.000 0.085 0.000 0.841 110 D CB -0.617 40.290 40.800 0.177 0.000 0.992 110 D HN 0.050 nan 8.370 nan 0.000 0.450 111 V N 1.525 121.462 119.914 0.037 0.000 2.428 111 V HA -0.272 3.847 4.120 -0.002 0.000 0.255 111 V C 2.388 178.431 176.094 -0.086 0.000 1.080 111 V CA 2.099 64.380 62.300 -0.031 0.000 1.083 111 V CB -0.682 31.180 31.823 0.065 0.000 0.665 111 V HN 0.302 nan 8.190 nan 0.000 0.461 112 E N -0.088 120.079 120.200 -0.055 0.000 2.158 112 E HA -0.238 4.111 4.350 -0.002 0.000 0.191 112 E C 2.140 178.676 176.600 -0.107 0.000 0.982 112 E CA 1.034 57.396 56.400 -0.065 0.000 0.823 112 E CB 0.045 29.727 29.700 -0.029 0.000 0.766 112 E HN 0.608 nan 8.360 nan 0.000 0.468 113 E N 0.593 120.711 120.200 -0.137 0.000 2.072 113 E HA -0.067 4.281 4.350 -0.002 0.000 0.190 113 E C 1.730 178.018 176.600 -0.520 0.000 0.982 113 E CA 1.358 57.659 56.400 -0.166 0.000 0.803 113 E CB -0.262 29.389 29.700 -0.082 0.000 0.755 113 E HN 0.347 nan 8.360 nan 0.000 0.453 114 A N 0.664 122.940 122.820 -0.906 0.000 1.845 114 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 114 A C 2.298 179.585 177.584 -0.495 0.000 1.195 114 A CA 1.556 52.798 52.037 -1.325 0.000 0.616 114 A CB -0.950 17.609 19.000 -0.736 0.000 0.832 114 A HN 0.325 nan 8.150 nan 0.000 0.443 115 L N -0.573 120.486 121.223 -0.273 0.000 2.127 115 L HA -0.171 4.168 4.340 -0.002 0.000 0.211 115 L C 2.575 179.379 176.870 -0.111 0.000 1.089 115 L CA 1.064 55.820 54.840 -0.141 0.000 0.757 115 L CB -0.758 41.241 42.059 -0.100 0.000 0.899 115 L HN 0.531 nan 8.230 nan 0.000 0.434 116 G N -2.093 106.639 108.800 -0.113 0.000 2.848 116 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.208 116 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.208 116 G C 0.793 175.569 174.900 -0.207 0.000 1.152 116 G CA 0.136 45.160 45.100 -0.126 0.000 0.789 116 G HN 0.456 nan 8.290 nan 0.000 0.531 117 H N -1.059 117.916 119.070 -0.158 0.000 2.672 117 H HA 0.367 4.922 4.556 -0.002 0.000 0.277 117 H C 0.478 175.756 175.328 -0.084 0.000 1.074 117 H CA -0.554 55.446 56.048 -0.081 0.000 1.173 117 H CB 0.460 30.252 29.762 0.051 0.000 1.558 117 H HN 0.123 nan 8.280 nan 0.000 0.539 118 L N 1.807 123.023 121.223 -0.011 0.000 2.367 118 L HA 0.279 4.618 4.340 -0.002 0.000 0.275 118 L C 0.241 177.066 176.870 -0.076 0.000 1.129 118 L CA 0.215 55.032 54.840 -0.039 0.000 0.839 118 L CB 0.668 42.706 42.059 -0.035 0.000 1.133 118 L HN 0.120 nan 8.230 nan 0.000 0.453 119 R N 4.479 124.908 120.500 -0.120 0.000 2.599 119 R HA 0.473 4.811 4.340 -0.002 0.000 0.295 119 R C -2.524 173.809 176.300 0.055 0.000 0.963 119 R CA -1.826 54.231 56.100 -0.071 0.000 0.883 119 R CB 2.143 32.338 30.300 -0.173 0.000 1.171 119 R HN 0.345 nan 8.270 nan 0.000 0.450 120 P HA 0.180 nan 4.420 nan 0.000 0.279 120 P C -1.133 176.259 177.300 0.153 0.000 1.239 120 P CA -0.452 62.706 63.100 0.097 0.000 0.789 120 P CB 1.195 32.925 31.700 0.050 0.000 0.933 121 L N 2.601 123.917 121.223 0.155 0.000 2.555 121 L HA 0.349 4.688 4.340 -0.002 0.000 0.264 121 L C -0.135 176.796 176.870 0.102 0.000 0.972 121 L CA -0.321 54.579 54.840 0.101 0.000 0.876 121 L CB 1.269 43.353 42.059 0.042 0.000 1.216 121 L HN 0.201 nan 8.230 nan 0.000 0.415 122 E N 2.282 122.480 120.200 -0.004 0.000 2.622 122 E HA 0.237 4.586 4.350 -0.002 0.000 0.255 122 E C -0.917 175.618 176.600 -0.109 0.000 1.313 122 E CA -0.396 55.943 56.400 -0.101 0.000 1.011 122 E CB 0.267 29.936 29.700 -0.052 0.000 1.173 122 E HN 0.379 nan 8.360 nan 0.000 0.601 123 Y N -0.201 120.116 120.300 0.028 0.000 2.442 123 Y HA 0.291 4.840 4.550 -0.002 0.000 0.330 123 Y C 1.527 177.372 175.900 -0.091 0.000 1.129 123 Y CA 0.919 58.996 58.100 -0.039 0.000 1.365 123 Y CB 0.258 38.673 38.460 -0.074 0.000 1.233 123 Y HN 0.676 nan 8.280 nan 0.000 0.529 124 G N 2.366 111.151 108.800 -0.025 0.000 2.225 124 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.264 124 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.264 124 G C -0.387 174.442 174.900 -0.118 0.000 1.060 124 G CA -0.210 44.833 45.100 -0.096 0.000 0.833 124 G HN 0.615 nan 8.290 nan 0.000 0.498 125 E N -1.211 118.832 120.200 -0.262 0.000 2.224 125 E HA 0.451 4.800 4.350 -0.002 0.000 0.265 125 E C -0.698 175.698 176.600 -0.341 0.000 0.878 125 E CA -0.897 55.407 56.400 -0.161 0.000 0.759 125 E CB 1.288 30.925 29.700 -0.104 0.000 1.164 125 E HN 0.292 nan 8.360 nan 0.000 0.414 126 W N 3.223 124.458 121.300 -0.109 0.000 2.351 126 W HA 0.326 4.985 4.660 -0.002 0.000 0.311 126 W C -0.320 176.089 176.519 -0.183 0.000 1.168 126 W CA -0.538 56.723 57.345 -0.140 0.000 1.200 126 W CB 0.631 30.035 29.460 -0.094 0.000 1.221 126 W HN 0.303 nan 8.180 nan 0.000 0.519 127 L N 5.117 126.303 121.223 -0.062 0.000 2.307 127 L HA 0.532 4.870 4.340 -0.002 0.000 0.282 127 L C -0.338 176.506 176.870 -0.043 0.000 1.051 127 L CA -0.721 54.007 54.840 -0.186 0.000 0.804 127 L CB 0.556 42.352 42.059 -0.439 0.000 1.197 127 L HN 0.275 nan 8.230 nan 0.000 0.431 128 R N 6.577 127.048 120.500 -0.048 0.000 2.360 128 R HA 0.531 4.869 4.340 -0.002 0.000 0.318 128 R C -1.563 174.728 176.300 -0.015 0.000 0.950 128 R CA -0.482 55.612 56.100 -0.010 0.000 0.837 128 R CB 1.189 31.489 30.300 -0.000 0.000 1.165 128 R HN 0.646 nan 8.270 nan 0.000 0.458 129 L N 2.553 123.772 121.223 -0.007 0.000 2.377 129 L HA 0.353 4.692 4.340 -0.002 0.000 0.270 129 L C 1.122 177.995 176.870 0.006 0.000 0.991 129 L CA -0.496 54.347 54.840 0.005 0.000 0.851 129 L CB 1.729 43.792 42.059 0.006 0.000 1.218 129 L HN 0.902 nan 8.230 nan 0.000 0.420 130 G N 3.121 111.925 108.800 0.007 0.000 2.634 130 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.318 130 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.318 130 G C 0.635 175.534 174.900 -0.002 0.000 1.207 130 G CA 0.595 45.697 45.100 0.003 0.000 0.987 130 G HN 0.851 nan 8.290 nan 0.000 0.547 131 A N -0.703 122.116 122.820 -0.003 0.000 2.507 131 A HA 0.689 5.008 4.320 -0.002 0.000 0.270 131 A C 0.442 178.023 177.584 -0.004 0.000 1.318 131 A CA 0.866 52.898 52.037 -0.008 0.000 0.924 131 A CB 0.021 19.015 19.000 -0.009 0.000 1.061 131 A HN 1.386 nan 8.150 nan 0.000 0.516 132 L N -0.148 121.077 121.223 0.004 0.000 2.334 132 L HA 0.713 5.052 4.340 -0.002 0.000 0.275 132 L C -0.469 176.420 176.870 0.033 0.000 1.036 132 L CA -0.021 54.829 54.840 0.017 0.000 0.807 132 L CB 2.002 44.070 42.059 0.015 0.000 1.231 132 L HN -0.016 nan 8.230 nan 0.000 0.438 133 S N 4.684 120.431 115.700 0.078 0.000 2.733 133 S HA 0.751 5.220 4.470 -0.002 0.000 0.294 133 S C -1.074 173.713 174.600 0.312 0.000 1.149 133 S CA -0.427 57.883 58.200 0.183 0.000 1.034 133 S CB 1.008 64.267 63.200 0.098 0.000 1.015 133 S HN 0.412 nan 8.310 nan 0.000 0.486 134 L N 2.306 123.645 121.223 0.193 0.000 2.341 134 L HA 1.029 5.367 4.340 -0.002 0.000 0.267 134 L C -0.037 176.599 176.870 -0.390 0.000 1.009 134 L CA -0.459 54.359 54.840 -0.035 0.000 0.819 134 L CB 1.698 43.670 42.059 -0.144 0.000 1.323 134 L HN 0.739 nan 8.230 nan 0.000 0.425 135 A N 0.653 123.071 122.820 -0.670 0.000 2.612 135 A HA 0.822 5.141 4.320 -0.002 0.000 0.293 135 A C -1.615 175.598 177.584 -0.618 0.000 1.075 135 A CA -0.459 50.985 52.037 -0.989 0.000 0.680 135 A CB 0.893 18.730 19.000 -1.939 0.000 1.279 135 A HN 0.320 nan 8.150 nan 0.000 0.411 136 F N 0.435 120.126 119.950 -0.431 0.000 2.378 136 F HA 0.704 5.230 4.527 -0.002 0.000 0.325 136 F C 1.127 176.703 175.800 -0.374 0.000 1.097 136 F CA -0.244 57.552 58.000 -0.341 0.000 1.079 136 F CB 1.965 40.790 39.000 -0.291 0.000 1.240 136 F HN 0.784 nan 8.300 nan 0.000 0.519 137 G N 0.546 109.065 108.800 -0.468 0.000 2.620 137 G HA2 0.435 4.394 3.960 -0.002 0.000 0.301 137 G HA3 0.435 4.394 3.960 -0.002 0.000 0.301 137 G C -1.645 172.758 174.900 -0.829 0.000 1.347 137 G CA -0.789 43.766 45.100 -0.907 0.000 0.971 137 G HN 0.420 nan 8.290 nan 0.000 0.488 138 Q N 0.547 120.049 119.800 -0.495 0.000 2.264 138 Q HA 0.394 4.733 4.340 -0.002 0.000 0.296 138 Q C 0.965 176.964 176.000 -0.001 0.000 1.103 138 Q CA 0.956 56.518 55.803 -0.402 0.000 0.967 138 Q CB 1.041 29.551 28.738 -0.379 0.000 1.090 138 Q HN 0.678 nan 8.270 nan 0.000 0.379 139 A N 3.694 126.501 122.820 -0.021 0.000 2.063 139 A HA 0.373 4.692 4.320 -0.002 0.000 0.211 139 A C 1.342 178.903 177.584 -0.039 0.000 1.177 139 A CA 0.541 52.621 52.037 0.071 0.000 0.759 139 A CB -0.448 18.534 19.000 -0.029 0.000 0.857 139 A HN 1.345 nan 8.150 nan 0.000 0.468 140 G N -0.786 107.962 108.800 -0.086 0.000 2.305 140 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.287 140 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.287 140 G C 0.454 175.296 174.900 -0.097 0.000 1.036 140 G CA 1.247 46.287 45.100 -0.100 0.000 0.887 140 G HN 0.895 nan 8.290 nan 0.000 0.505 141 H N -0.977 117.929 119.070 -0.273 0.000 2.695 141 H HA 0.633 5.188 4.556 -0.002 0.000 0.267 141 H C 0.925 176.037 175.328 -0.361 0.000 0.973 141 H CA 0.892 56.728 56.048 -0.352 0.000 1.223 141 H CB 0.393 29.853 29.762 -0.504 0.000 1.442 141 H HN 0.376 nan 8.280 nan 0.000 0.478 142 L N 0.384 121.340 121.223 -0.445 0.000 2.540 142 L HA 0.362 4.700 4.340 -0.002 0.000 0.256 142 L C -2.567 174.099 176.870 -0.341 0.000 1.001 142 L CA -2.333 52.239 54.840 -0.447 0.000 0.843 142 L CB 2.730 44.461 42.059 -0.546 0.000 1.436 142 L HN -0.036 nan 8.230 nan 0.000 0.410 143 P HA 0.068 nan 4.420 nan 0.000 0.257 143 P C 0.501 177.469 177.300 -0.554 0.000 1.189 143 P CA 0.979 63.769 63.100 -0.517 0.000 0.780 143 P CB 0.211 31.516 31.700 -0.659 0.000 0.772 144 G N 2.288 110.850 108.800 -0.396 0.000 2.160 144 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.244 144 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.244 144 G C 0.252 174.952 174.900 -0.333 0.000 1.022 144 G CA 0.131 44.974 45.100 -0.428 0.000 0.741 144 G HN 0.711 nan 8.290 nan 0.000 0.508 145 S N -0.784 114.792 115.700 -0.207 0.000 2.616 145 S HA 0.984 5.453 4.470 -0.002 0.000 0.277 145 S C 0.209 174.704 174.600 -0.175 0.000 1.234 145 S CA 0.647 58.701 58.200 -0.242 0.000 1.028 145 S CB 2.668 65.700 63.200 -0.280 0.000 0.988 145 S HN 2.091 nan 8.310 nan 0.000 0.522 146 A N 1.189 123.842 122.820 -0.278 0.000 2.581 146 A HA 0.761 5.080 4.320 -0.002 0.000 0.290 146 A C -1.032 176.465 177.584 -0.145 0.000 1.119 146 A CA -1.089 50.807 52.037 -0.234 0.000 0.670 146 A CB 0.529 19.317 19.000 -0.353 0.000 1.280 146 A HN 1.320 nan 8.150 nan 0.000 0.425 147 F N -0.651 119.304 119.950 0.008 0.000 2.483 147 F HA 0.849 5.375 4.527 -0.002 0.000 0.329 147 F C -0.263 175.641 175.800 0.173 0.000 1.064 147 F CA -1.227 56.782 58.000 0.014 0.000 0.986 147 F CB 0.964 40.054 39.000 0.149 0.000 1.218 147 F HN 0.324 nan 8.300 nan 0.000 0.484 148 V N 1.449 121.611 119.914 0.414 0.000 2.834 148 V HA 0.507 4.625 4.120 -0.002 0.000 0.313 148 V C -0.392 175.911 176.094 0.348 0.000 1.060 148 V CA -0.859 61.636 62.300 0.326 0.000 0.989 148 V CB 1.758 33.768 31.823 0.312 0.000 1.041 148 V HN 0.716 nan 8.190 nan 0.000 0.459 149 V N 2.919 122.934 119.914 0.169 0.000 2.383 149 V HA 0.489 4.608 4.120 -0.002 0.000 0.264 149 V C 0.366 176.555 176.094 0.158 0.000 1.001 149 V CA -0.562 61.851 62.300 0.188 0.000 0.828 149 V CB 1.035 32.962 31.823 0.173 0.000 1.069 149 V HN 0.957 nan 8.190 nan 0.000 0.451 150 A N 3.206 126.120 122.820 0.156 0.000 2.450 150 A HA 0.600 4.919 4.320 -0.002 0.000 0.255 150 A C -0.006 177.663 177.584 0.143 0.000 1.096 150 A CA 0.034 52.149 52.037 0.130 0.000 0.778 150 A CB 0.507 19.567 19.000 0.099 0.000 1.031 150 A HN 0.741 nan 8.150 nan 0.000 0.494 151 Q N 1.936 121.825 119.800 0.149 0.000 2.294 151 Q HA 0.545 4.884 4.340 -0.002 0.000 0.264 151 Q C -0.569 175.464 176.000 0.055 0.000 0.992 151 Q CA -0.238 55.631 55.803 0.109 0.000 0.747 151 Q CB 1.712 30.534 28.738 0.141 0.000 1.262 151 Q HN 1.146 nan 8.270 nan 0.000 0.452 152 G N 1.943 110.762 108.800 0.032 0.000 2.632 152 G HA2 0.313 4.272 3.960 -0.002 0.000 0.292 152 G HA3 0.313 4.272 3.960 -0.002 0.000 0.292 152 G C -1.058 173.845 174.900 0.005 0.000 1.465 152 G CA -0.633 44.474 45.100 0.012 0.000 0.824 152 G HN 0.672 nan 8.290 nan 0.000 0.509 153 E N -0.826 119.372 120.200 -0.004 0.000 2.389 153 E HA -0.228 4.121 4.350 -0.002 0.000 0.243 153 E C 1.398 177.994 176.600 -0.006 0.000 1.154 153 E CA 1.214 57.611 56.400 -0.006 0.000 0.723 153 E CB -1.297 28.401 29.700 -0.003 0.000 1.261 153 E HN 2.379 nan 8.360 nan 0.000 0.390 154 G N -0.214 108.580 108.800 -0.010 0.000 2.180 154 G HA2 -0.381 3.577 3.960 -0.002 0.000 0.263 154 G HA3 -0.381 3.577 3.960 -0.002 0.000 0.263 154 G C 0.197 175.094 174.900 -0.004 0.000 0.989 154 G CA 1.002 46.095 45.100 -0.011 0.000 0.692 154 G HN 0.194 nan 8.290 nan 0.000 0.526 155 R N -0.621 119.881 120.500 0.003 0.000 2.832 155 R HA 0.785 5.123 4.340 -0.002 0.000 0.271 155 R C -0.600 175.714 176.300 0.024 0.000 0.996 155 R CA -0.431 55.675 56.100 0.010 0.000 0.977 155 R CB 1.345 31.651 30.300 0.009 0.000 1.168 155 R HN 0.115 nan 8.270 nan 0.000 0.482 156 T N 1.858 116.430 114.554 0.030 0.000 2.879 156 T HA 0.425 4.774 4.350 -0.002 0.000 0.290 156 T C -0.886 173.849 174.700 0.057 0.000 0.993 156 T CA -0.572 61.559 62.100 0.052 0.000 0.975 156 T CB 1.393 70.291 68.868 0.050 0.000 0.981 156 T HN 0.321 nan 8.240 nan 0.000 0.439 157 L N 3.837 125.110 121.223 0.083 0.000 2.319 157 L HA 0.958 5.297 4.340 -0.002 0.000 0.267 157 L C -1.455 175.503 176.870 0.145 0.000 1.011 157 L CA -0.733 54.166 54.840 0.097 0.000 0.818 157 L CB 1.922 44.036 42.059 0.092 0.000 1.316 157 L HN 0.456 nan 8.230 nan 0.000 0.432 158 V N 3.604 123.623 119.914 0.175 0.000 2.612 158 V HA 0.289 4.408 4.120 -0.002 0.000 0.301 158 V C -1.465 174.851 176.094 0.370 0.000 1.059 158 V CA -0.469 61.983 62.300 0.254 0.000 0.886 158 V CB 1.547 33.452 31.823 0.136 0.000 1.007 158 V HN 0.732 nan 8.190 nan 0.000 0.426 159 Y N 4.292 124.760 120.300 0.280 0.000 2.417 159 Y HA 0.284 4.832 4.550 -0.002 0.000 0.336 159 Y C 1.603 177.698 175.900 0.326 0.000 0.961 159 Y CA -0.085 58.178 58.100 0.271 0.000 1.215 159 Y CB 1.839 40.442 38.460 0.238 0.000 1.120 159 Y HN 0.836 nan 8.280 nan 0.000 0.499 160 S N 4.009 119.890 115.700 0.302 0.000 2.419 160 S HA -0.047 4.421 4.470 -0.002 0.000 0.235 160 S C 1.498 175.901 174.600 -0.327 0.000 1.019 160 S CA 1.113 59.274 58.200 -0.066 0.000 0.982 160 S CB -0.787 62.228 63.200 -0.308 0.000 0.789 160 S HN 1.330 nan 8.310 nan 0.000 0.490 161 G N 1.789 110.142 108.800 -0.745 0.000 2.596 161 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.304 161 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.304 161 G C -0.704 173.971 174.900 -0.374 0.000 1.189 161 G CA 0.617 45.284 45.100 -0.723 0.000 0.986 161 G HN 0.620 nan 8.290 nan 0.000 0.548 162 D N 0.548 120.689 120.400 -0.432 0.000 2.629 162 D HA 0.614 5.253 4.640 -0.002 0.000 0.250 162 D C -0.151 175.841 176.300 -0.513 0.000 1.126 162 D CA -0.509 53.153 54.000 -0.565 0.000 0.852 162 D CB 1.463 41.726 40.800 -0.896 0.000 1.335 162 D HN 0.316 nan 8.370 nan 0.000 0.518 163 L N 1.874 122.811 121.223 -0.477 0.000 2.295 163 L HA 0.617 4.956 4.340 -0.002 0.000 0.285 163 L C 1.228 177.956 176.870 -0.236 0.000 1.035 163 L CA -0.475 54.127 54.840 -0.398 0.000 0.806 163 L CB 1.013 42.720 42.059 -0.587 0.000 1.214 163 L HN 0.366 nan 8.230 nan 0.000 0.426 164 G N 2.031 110.754 108.800 -0.128 0.000 2.532 164 G HA2 0.148 4.107 3.960 -0.002 0.000 0.291 164 G HA3 0.148 4.107 3.960 -0.002 0.000 0.291 164 G C -0.127 174.741 174.900 -0.053 0.000 1.349 164 G CA -0.644 44.435 45.100 -0.036 0.000 1.038 164 G HN 0.708 nan 8.290 nan 0.000 0.518 165 N N -0.300 118.361 118.700 -0.064 0.000 2.415 165 N HA 0.089 4.828 4.740 -0.002 0.000 0.250 165 N C 1.638 177.094 175.510 -0.090 0.000 1.127 165 N CA -0.374 52.635 53.050 -0.068 0.000 0.945 165 N CB 0.409 38.816 38.487 -0.133 0.000 1.196 165 N HN 0.513 nan 8.380 nan 0.000 0.499 166 R N 2.455 122.924 120.500 -0.051 0.000 2.395 166 R HA -0.062 4.277 4.340 -0.002 0.000 0.203 166 R C 0.424 176.675 176.300 -0.082 0.000 1.076 166 R CA 1.215 57.281 56.100 -0.056 0.000 1.059 166 R CB 0.006 30.299 30.300 -0.012 0.000 0.860 166 R HN 0.590 nan 8.270 nan 0.000 0.476 167 E N 0.480 120.613 120.200 -0.112 0.000 2.431 167 E HA 0.071 4.420 4.350 -0.002 0.000 0.200 167 E C -0.108 176.249 176.600 -0.405 0.000 0.995 167 E CA -0.129 56.189 56.400 -0.138 0.000 0.915 167 E CB 0.401 30.092 29.700 -0.016 0.000 0.930 167 E HN 0.328 nan 8.360 nan 0.000 0.496 168 K N 0.968 121.044 120.400 -0.539 0.000 2.188 168 K HA 0.001 4.320 4.320 -0.002 0.000 0.246 168 K C 0.221 176.482 176.600 -0.564 0.000 1.026 168 K CA 0.157 55.886 56.287 -0.930 0.000 0.871 168 K CB 0.411 32.583 32.500 -0.547 0.000 1.042 168 K HN -0.091 nan 8.250 nan 0.000 0.509 169 D N -0.220 119.900 120.400 -0.467 0.000 2.463 169 D HA -0.029 4.609 4.640 -0.002 0.000 0.237 169 D C 1.863 178.054 176.300 -0.180 0.000 1.013 169 D CA 0.431 54.318 54.000 -0.189 0.000 0.910 169 D CB -0.090 40.739 40.800 0.047 0.000 1.080 169 D HN 0.137 nan 8.370 nan 0.000 0.498 170 V N 1.764 121.539 119.914 -0.232 0.000 2.231 170 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 170 V C 1.121 177.228 176.094 0.021 0.000 1.054 170 V CA 1.160 63.345 62.300 -0.190 0.000 1.015 170 V CB -0.350 31.438 31.823 -0.058 0.000 0.638 170 V HN 0.142 nan 8.190 nan 0.000 0.444 171 L N 0.939 122.154 121.223 -0.013 0.000 2.421 171 L HA 0.413 4.751 4.340 -0.002 0.000 0.263 171 L C -2.194 174.639 176.870 -0.060 0.000 1.122 171 L CA -1.920 52.908 54.840 -0.021 0.000 0.804 171 L CB -0.404 41.606 42.059 -0.081 0.000 1.150 171 L HN 0.140 nan 8.230 nan 0.000 0.457 172 P HA 0.154 nan 4.420 nan 0.000 0.279 172 P C -0.851 176.400 177.300 -0.081 0.000 1.252 172 P CA -0.659 62.393 63.100 -0.081 0.000 0.811 172 P CB 0.889 32.525 31.700 -0.106 0.000 1.035 173 D N 1.835 122.199 120.400 -0.060 0.000 2.449 173 D HA 0.092 4.731 4.640 -0.002 0.000 0.236 173 D C -1.978 174.318 176.300 -0.007 0.000 1.149 173 D CA -0.432 53.549 54.000 -0.033 0.000 0.878 173 D CB -0.646 40.146 40.800 -0.012 0.000 1.198 173 D HN 0.213 nan 8.370 nan 0.000 0.446 174 P HA 0.007 nan 4.420 nan 0.000 0.269 174 P C -0.254 177.170 177.300 0.206 0.000 1.209 174 P CA -0.091 63.078 63.100 0.115 0.000 0.776 174 P CB 0.615 32.366 31.700 0.085 0.000 0.876 175 S N 2.914 118.808 115.700 0.323 0.000 2.565 175 S HA 0.258 4.727 4.470 -0.002 0.000 0.274 175 S C 0.078 174.878 174.600 0.334 0.000 1.309 175 S CA -0.668 57.710 58.200 0.297 0.000 1.043 175 S CB -0.230 63.157 63.200 0.312 0.000 0.939 175 S HN 0.256 nan 8.310 nan 0.000 0.504 176 L N 5.723 127.008 121.223 0.103 0.000 2.483 176 L HA 0.295 4.634 4.340 -0.002 0.000 0.276 176 L C -1.542 175.142 176.870 -0.310 0.000 1.213 176 L CA -1.449 53.291 54.840 -0.167 0.000 0.843 176 L CB 0.393 42.364 42.059 -0.148 0.000 1.107 176 L HN 0.619 nan 8.230 nan 0.000 0.487 177 P HA 0.314 nan 4.420 nan 0.000 0.278 177 P C -2.651 174.428 177.300 -0.368 0.000 1.266 177 P CA -1.347 61.266 63.100 -0.813 0.000 0.807 177 P CB 0.193 30.939 31.700 -1.590 0.000 1.094 178 P HA 0.246 nan 4.420 nan 0.000 0.293 178 P C -0.550 176.681 177.300 -0.116 0.000 1.304 178 P CA -0.500 62.562 63.100 -0.064 0.000 0.767 178 P CB 0.469 32.207 31.700 0.063 0.000 1.247 179 L N 0.232 121.417 121.223 -0.064 0.000 2.315 179 L HA 0.470 4.809 4.340 -0.002 0.000 0.283 179 L C -0.026 176.822 176.870 -0.037 0.000 1.089 179 L CA 0.075 54.876 54.840 -0.065 0.000 0.833 179 L CB -0.781 41.253 42.059 -0.043 0.000 1.170 179 L HN 0.512 nan 8.230 nan 0.000 0.442 180 A N 3.549 126.341 122.820 -0.047 0.000 2.423 180 A HA 0.483 4.802 4.320 -0.002 0.000 0.304 180 A C 0.348 177.925 177.584 -0.012 0.000 1.104 180 A CA -0.588 51.441 52.037 -0.014 0.000 0.757 180 A CB 0.805 19.805 19.000 -0.000 0.000 1.313 180 A HN 0.733 nan 8.150 nan 0.000 0.423 181 D N -0.515 119.886 120.400 0.002 0.000 2.349 181 D HA 0.174 4.812 4.640 -0.002 0.000 0.224 181 D C -0.494 175.808 176.300 0.004 0.000 1.029 181 D CA 0.905 54.906 54.000 0.000 0.000 0.879 181 D CB 0.395 41.197 40.800 0.003 0.000 0.906 181 D HN 0.220 nan 8.370 nan 0.000 0.528 182 L N 0.241 121.472 121.223 0.013 0.000 2.643 182 L HA 0.251 4.590 4.340 -0.002 0.000 0.257 182 L C -1.962 174.935 176.870 0.046 0.000 0.922 182 L CA -0.700 54.154 54.840 0.022 0.000 0.909 182 L CB 2.157 44.228 42.059 0.019 0.000 1.424 182 L HN -0.338 nan 8.230 nan 0.000 0.422 183 V N 5.062 125.012 119.914 0.059 0.000 2.577 183 V HA 0.469 4.587 4.120 -0.002 0.000 0.303 183 V C -0.612 175.569 176.094 0.145 0.000 1.042 183 V CA -0.457 61.913 62.300 0.115 0.000 0.872 183 V CB 1.795 33.679 31.823 0.101 0.000 0.998 183 V HN 0.652 nan 8.190 nan 0.000 0.423 184 L N 5.305 126.654 121.223 0.210 0.000 2.657 184 L HA 0.696 5.034 4.340 -0.002 0.000 0.239 184 L C 0.736 177.782 176.870 0.293 0.000 1.215 184 L CA -0.011 54.946 54.840 0.195 0.000 1.161 184 L CB -0.032 42.123 42.059 0.159 0.000 1.436 184 L HN 0.758 nan 8.230 nan 0.000 0.414 185 A N 2.320 125.276 122.820 0.226 0.000 2.371 185 A HA 0.499 4.818 4.320 -0.002 0.000 0.257 185 A C 0.378 178.026 177.584 0.107 0.000 1.089 185 A CA -0.424 51.718 52.037 0.174 0.000 0.794 185 A CB 0.247 19.369 19.000 0.203 0.000 1.029 185 A HN 0.733 nan 8.150 nan 0.000 0.488 186 E N 0.606 120.812 120.200 0.010 0.000 2.359 186 E HA 0.610 4.959 4.350 -0.002 0.000 0.255 186 E C 0.296 176.891 176.600 -0.009 0.000 1.191 186 E CA -0.326 56.078 56.400 0.007 0.000 0.952 186 E CB 0.732 30.323 29.700 -0.183 0.000 1.152 186 E HN 0.775 nan 8.360 nan 0.000 0.496 187 G N 0.024 108.837 108.800 0.021 0.000 5.114 187 G HA2 0.076 4.035 3.960 -0.002 0.000 0.209 187 G HA3 0.076 4.035 3.960 -0.002 0.000 0.209 187 G C 0.204 175.097 174.900 -0.011 0.000 1.021 187 G CA -0.083 45.023 45.100 0.010 0.000 0.608 187 G HN 0.420 nan 8.290 nan 0.000 0.360 188 T N 0.117 114.654 114.554 -0.028 0.000 2.746 188 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 188 T C 0.614 175.131 174.700 -0.305 0.000 1.039 188 T CA 1.313 63.297 62.100 -0.192 0.000 1.142 188 T CB -0.111 68.560 68.868 -0.327 0.000 0.866 188 T HN 0.368 nan 8.240 nan 0.000 0.444 189 Y N 0.717 120.965 120.300 -0.088 0.000 2.726 189 Y HA 0.564 5.113 4.550 -0.002 0.000 0.367 189 Y C 1.111 176.971 175.900 -0.066 0.000 1.038 189 Y CA -1.317 56.736 58.100 -0.078 0.000 1.174 189 Y CB 0.510 38.913 38.460 -0.095 0.000 1.265 189 Y HN 0.113 nan 8.280 nan 0.000 0.622 190 G N -0.280 108.545 108.800 0.042 0.000 3.523 190 G HA2 0.018 3.977 3.960 -0.002 0.000 0.270 190 G HA3 0.018 3.977 3.960 -0.002 0.000 0.270 190 G C 0.561 175.477 174.900 0.026 0.000 1.134 190 G CA 0.025 45.145 45.100 0.034 0.000 0.825 190 G HN 0.497 nan 8.290 nan 0.000 0.534 191 D N -0.370 120.048 120.400 0.030 0.000 2.469 191 D HA 0.108 4.746 4.640 -0.002 0.000 0.240 191 D C 0.830 177.158 176.300 0.046 0.000 1.087 191 D CA -0.009 54.010 54.000 0.031 0.000 0.876 191 D CB 0.442 41.255 40.800 0.022 0.000 1.160 191 D HN 0.360 nan 8.370 nan 0.000 0.497 192 R N -0.292 120.243 120.500 0.058 0.000 2.579 192 R HA 0.505 4.844 4.340 -0.002 0.000 0.260 192 R C -3.041 173.271 176.300 0.020 0.000 1.103 192 R CA -1.329 54.806 56.100 0.058 0.000 0.942 192 R CB 0.348 30.701 30.300 0.088 0.000 1.251 192 R HN -0.207 nan 8.270 nan 0.000 0.450 193 P HA 0.102 nan 4.420 nan 0.000 0.288 193 P C -0.719 176.521 177.300 -0.100 0.000 1.291 193 P CA -0.073 62.989 63.100 -0.064 0.000 0.766 193 P CB 0.462 32.173 31.700 0.017 0.000 1.242 194 H N -1.010 118.113 119.070 0.088 0.000 2.615 194 H HA 0.374 4.928 4.556 -0.002 0.000 0.346 194 H C 0.585 175.944 175.328 0.052 0.000 1.200 194 H CA -0.552 55.539 56.048 0.072 0.000 1.264 194 H CB 0.983 30.759 29.762 0.022 0.000 1.699 194 H HN 0.250 nan 8.280 nan 0.000 0.567 195 R N 1.496 122.100 120.500 0.173 0.000 2.340 195 R HA 0.199 4.538 4.340 -0.002 0.000 0.300 195 R C -2.325 174.032 176.300 0.094 0.000 1.069 195 R CA -1.645 54.516 56.100 0.100 0.000 0.984 195 R CB 0.077 30.414 30.300 0.060 0.000 1.003 195 R HN 0.312 nan 8.270 nan 0.000 0.459 196 P HA -0.202 nan 4.420 nan 0.000 0.263 196 P C -0.145 177.210 177.300 0.091 0.000 1.162 196 P CA 0.744 63.899 63.100 0.092 0.000 0.758 196 P CB 0.246 31.988 31.700 0.071 0.000 0.773 197 Y N 4.800 125.089 120.300 -0.019 0.000 2.333 197 Y HA -0.243 4.306 4.550 -0.002 0.000 0.290 197 Y C 2.102 177.986 175.900 -0.027 0.000 1.144 197 Y CA 1.439 59.499 58.100 -0.067 0.000 1.228 197 Y CB 0.021 38.410 38.460 -0.119 0.000 0.985 197 Y HN 0.256 nan 8.280 nan 0.000 0.542 198 R N 0.508 121.045 120.500 0.063 0.000 2.082 198 R HA -0.218 4.121 4.340 -0.002 0.000 0.228 198 R C 2.294 178.560 176.300 -0.056 0.000 1.140 198 R CA 2.045 58.150 56.100 0.009 0.000 0.920 198 R CB -0.823 29.510 30.300 0.056 0.000 0.828 198 R HN 0.611 nan 8.270 nan 0.000 0.430 199 E N 0.464 120.653 120.200 -0.017 0.000 2.273 199 E HA -0.164 4.185 4.350 -0.002 0.000 0.198 199 E C 1.440 178.031 176.600 -0.016 0.000 1.002 199 E CA 1.736 58.128 56.400 -0.013 0.000 0.828 199 E CB -0.358 29.347 29.700 0.008 0.000 0.747 199 E HN 0.221 nan 8.360 nan 0.000 0.491 200 T N 0.634 115.166 114.554 -0.038 0.000 2.821 200 T HA -0.070 4.279 4.350 -0.002 0.000 0.267 200 T C 2.003 176.764 174.700 0.102 0.000 1.046 200 T CA 1.143 63.255 62.100 0.020 0.000 1.139 200 T CB -0.100 68.774 68.868 0.010 0.000 0.871 200 T HN 0.056 nan 8.240 nan 0.000 0.454 201 V N 1.546 121.432 119.914 -0.046 0.000 2.379 201 V HA -0.111 4.008 4.120 -0.002 0.000 0.245 201 V C 2.661 178.784 176.094 0.049 0.000 1.044 201 V CA 1.422 63.754 62.300 0.054 0.000 1.036 201 V CB -0.490 31.238 31.823 -0.157 0.000 0.664 201 V HN 0.383 nan 8.190 nan 0.000 0.453 202 R N 0.051 120.529 120.500 -0.037 0.000 2.073 202 R HA -0.227 4.112 4.340 -0.002 0.000 0.234 202 R C 2.337 178.618 176.300 -0.032 0.000 1.134 202 R CA 1.884 57.952 56.100 -0.053 0.000 0.952 202 R CB -0.400 29.871 30.300 -0.048 0.000 0.850 202 R HN 0.620 nan 8.270 nan 0.000 0.433 203 E N 0.338 120.536 120.200 -0.004 0.000 2.204 203 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 203 E C 1.614 178.202 176.600 -0.020 0.000 0.989 203 E CA 0.790 57.178 56.400 -0.019 0.000 0.824 203 E CB -0.073 29.626 29.700 -0.001 0.000 0.756 203 E HN 0.343 nan 8.360 nan 0.000 0.477 204 F N 0.372 120.247 119.950 -0.125 0.000 2.456 204 F HA 0.009 4.535 4.527 -0.002 0.000 0.298 204 F C 1.592 177.313 175.800 -0.131 0.000 1.104 204 F CA 0.533 58.434 58.000 -0.164 0.000 1.435 204 F CB 0.275 39.173 39.000 -0.170 0.000 1.078 204 F HN -0.003 nan 8.300 nan 0.000 0.546 205 L N -0.154 120.946 121.223 -0.205 0.000 2.270 205 L HA -0.056 4.282 4.340 -0.002 0.000 0.210 205 L C 2.097 178.825 176.870 -0.236 0.000 1.104 205 L CA 0.680 55.357 54.840 -0.271 0.000 0.804 205 L CB -0.491 41.476 42.059 -0.154 0.000 0.937 205 L HN 0.132 nan 8.230 nan 0.000 0.450 206 E N 0.818 120.907 120.200 -0.185 0.000 2.007 206 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 206 E C 2.179 178.658 176.600 -0.202 0.000 0.999 206 E CA 1.459 57.765 56.400 -0.157 0.000 0.811 206 E CB -0.187 29.436 29.700 -0.128 0.000 0.762 206 E HN 0.349 nan 8.360 nan 0.000 0.450 207 I N 1.419 121.826 120.570 -0.272 0.000 2.065 207 I HA -0.387 3.782 4.170 -0.002 0.000 0.236 207 I C 2.624 178.582 176.117 -0.264 0.000 1.028 207 I CA 1.405 62.516 61.300 -0.316 0.000 1.299 207 I CB -0.651 37.077 38.000 -0.453 0.000 1.015 207 I HN 0.143 nan 8.210 nan 0.000 0.396 208 L N 0.027 121.024 121.223 -0.377 0.000 2.054 208 L HA -0.331 4.008 4.340 -0.002 0.000 0.220 208 L C 2.594 179.343 176.870 -0.203 0.000 1.081 208 L CA 2.021 56.657 54.840 -0.341 0.000 0.780 208 L CB -0.589 41.163 42.059 -0.512 0.000 0.893 208 L HN 0.368 nan 8.230 nan 0.000 0.438 209 E N -0.356 119.736 120.200 -0.180 0.000 2.122 209 E HA -0.205 4.144 4.350 -0.002 0.000 0.190 209 E C 2.038 178.587 176.600 -0.086 0.000 0.977 209 E CA 0.458 56.788 56.400 -0.117 0.000 0.820 209 E CB 0.198 29.836 29.700 -0.104 0.000 0.770 209 E HN 0.154 nan 8.360 nan 0.000 0.462 210 K N 0.329 120.674 120.400 -0.091 0.000 2.034 210 K HA -0.211 4.108 4.320 -0.002 0.000 0.214 210 K C 2.056 178.631 176.600 -0.042 0.000 1.051 210 K CA 2.585 58.836 56.287 -0.060 0.000 0.931 210 K CB -0.823 31.640 32.500 -0.060 0.000 0.715 210 K HN 0.293 nan 8.250 nan 0.000 0.446 211 T N -1.531 112.995 114.554 -0.046 0.000 2.937 211 T HA 0.018 4.367 4.350 -0.002 0.000 0.260 211 T C 2.074 176.757 174.700 -0.028 0.000 1.051 211 T CA 0.943 63.027 62.100 -0.026 0.000 1.141 211 T CB -0.391 68.467 68.868 -0.017 0.000 0.879 211 T HN 0.177 nan 8.240 nan 0.000 0.459 212 L N 1.291 122.488 121.223 -0.044 0.000 2.012 212 L HA -0.096 4.242 4.340 -0.002 0.000 0.210 212 L C 3.170 180.024 176.870 -0.027 0.000 1.073 212 L CA 1.537 56.356 54.840 -0.035 0.000 0.748 212 L CB -0.823 41.205 42.059 -0.051 0.000 0.891 212 L HN 0.308 nan 8.230 nan 0.000 0.431 213 S N -0.333 115.347 115.700 -0.033 0.000 2.402 213 S HA -0.256 4.212 4.470 -0.002 0.000 0.233 213 S C 1.515 176.105 174.600 -0.017 0.000 1.030 213 S CA 1.626 59.810 58.200 -0.025 0.000 1.003 213 S CB -0.381 62.802 63.200 -0.029 0.000 0.813 213 S HN 0.599 nan 8.310 nan 0.000 0.477 214 Q N 0.241 120.032 119.800 -0.015 0.000 2.217 214 Q HA 0.426 4.765 4.340 -0.002 0.000 0.226 214 Q C 0.992 176.989 176.000 -0.005 0.000 0.875 214 Q CA 0.385 56.183 55.803 -0.009 0.000 0.974 214 Q CB -0.210 28.523 28.738 -0.008 0.000 1.079 214 Q HN 0.361 nan 8.270 nan 0.000 0.463 215 G N 0.017 108.814 108.800 -0.004 0.000 2.196 215 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.268 215 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.268 215 G C 0.456 175.359 174.900 0.005 0.000 0.975 215 G CA 0.053 45.154 45.100 0.002 0.000 0.648 215 G HN 0.764 nan 8.290 nan 0.000 0.538 216 G N -0.504 108.296 108.800 0.001 0.000 2.572 216 G HA2 0.546 4.505 3.960 -0.002 0.000 0.261 216 G HA3 0.546 4.505 3.960 -0.002 0.000 0.261 216 G C 0.293 175.195 174.900 0.003 0.000 1.197 216 G CA 0.054 45.155 45.100 0.003 0.000 0.870 216 G HN 0.509 nan 8.290 nan 0.000 0.548 217 K N -1.465 118.939 120.400 0.006 0.000 2.526 217 K HA 0.652 4.971 4.320 -0.002 0.000 0.256 217 K C -0.912 175.685 176.600 -0.005 0.000 1.035 217 K CA -0.695 55.596 56.287 0.007 0.000 1.011 217 K CB 1.763 34.270 32.500 0.011 0.000 1.343 217 K HN 0.182 nan 8.250 nan 0.000 0.510 218 V N 2.226 122.134 119.914 -0.009 0.000 2.614 218 V HA 0.170 4.288 4.120 -0.002 0.000 0.281 218 V C -1.489 174.592 176.094 -0.020 0.000 1.031 218 V CA -0.765 61.526 62.300 -0.015 0.000 0.899 218 V CB 1.021 32.828 31.823 -0.027 0.000 1.037 218 V HN 0.441 nan 8.190 nan 0.000 0.456 219 L N 5.833 127.032 121.223 -0.041 0.000 2.276 219 L HA 0.589 4.927 4.340 -0.002 0.000 0.286 219 L C -0.176 176.657 176.870 -0.062 0.000 1.061 219 L CA 0.191 54.992 54.840 -0.066 0.000 0.807 219 L CB 1.090 43.106 42.059 -0.071 0.000 1.177 219 L HN 0.477 nan 8.230 nan 0.000 0.429 220 I N 5.634 126.189 120.570 -0.025 0.000 2.448 220 I HA 0.317 4.485 4.170 -0.002 0.000 0.281 220 I C -2.303 173.835 176.117 0.036 0.000 1.027 220 I CA -1.748 59.557 61.300 0.008 0.000 1.111 220 I CB 1.998 40.040 38.000 0.071 0.000 1.236 220 I HN 0.402 nan 8.210 nan 0.000 0.452 221 P HA 0.168 nan 4.420 nan 0.000 0.276 221 P C -0.541 176.814 177.300 0.092 0.000 1.253 221 P CA 0.129 63.278 63.100 0.082 0.000 0.766 221 P CB 1.017 32.813 31.700 0.160 0.000 0.845 222 T N 0.186 114.757 114.554 0.029 0.000 2.900 222 T HA 0.584 4.932 4.350 -0.002 0.000 0.303 222 T C -0.435 174.267 174.700 0.003 0.000 1.142 222 T CA -0.714 61.443 62.100 0.095 0.000 1.007 222 T CB 0.627 69.594 68.868 0.165 0.000 1.156 222 T HN -0.025 nan 8.240 nan 0.000 0.490 223 F N 1.244 121.260 119.950 0.109 0.000 2.412 223 F HA 0.558 5.084 4.527 -0.002 0.000 0.348 223 F C 1.498 177.345 175.800 0.078 0.000 1.102 223 F CA -1.023 57.031 58.000 0.091 0.000 1.196 223 F CB 0.744 39.798 39.000 0.091 0.000 1.144 223 F HN 0.874 nan 8.300 nan 0.000 0.541 224 A N 2.674 125.616 122.820 0.203 0.000 2.268 224 A HA 0.263 4.582 4.320 -0.002 0.000 0.221 224 A C 1.200 178.848 177.584 0.106 0.000 1.287 224 A CA 0.314 52.421 52.037 0.117 0.000 0.902 224 A CB -0.756 18.286 19.000 0.071 0.000 0.877 224 A HN 0.644 nan 8.150 nan 0.000 0.487 225 V N -1.398 118.619 119.914 0.172 0.000 3.621 225 V HA 0.130 4.249 4.120 -0.002 0.000 0.263 225 V C 1.633 177.803 176.094 0.126 0.000 1.272 225 V CA 1.323 63.712 62.300 0.148 0.000 1.080 225 V CB 0.496 32.458 31.823 0.230 0.000 0.816 225 V HN 0.670 nan 8.190 nan 0.000 0.451 226 E N -0.626 119.655 120.200 0.135 0.000 1.964 226 E HA -0.020 4.329 4.350 -0.002 0.000 0.242 226 E C 1.878 178.567 176.600 0.149 0.000 1.079 226 E CA 0.235 56.723 56.400 0.147 0.000 1.600 226 E CB 0.033 29.788 29.700 0.091 0.000 3.831 226 E HN 0.186 nan 8.360 nan 0.000 0.963 227 R N 1.985 122.594 120.500 0.181 0.000 2.139 227 R HA 0.035 4.373 4.340 -0.002 0.000 0.243 227 R C 1.949 178.381 176.300 0.219 0.000 1.145 227 R CA 2.214 58.452 56.100 0.230 0.000 0.976 227 R CB -0.821 29.671 30.300 0.319 0.000 0.866 227 R HN 0.202 nan 8.270 nan 0.000 0.449 228 A N 0.733 123.653 122.820 0.167 0.000 1.858 228 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 228 A C 1.849 179.508 177.584 0.126 0.000 1.190 228 A CA 1.673 53.785 52.037 0.125 0.000 0.617 228 A CB -0.532 18.506 19.000 0.064 0.000 0.827 228 A HN 0.552 nan 8.150 nan 0.000 0.443 229 Q N -0.220 119.613 119.800 0.056 0.000 2.435 229 Q HA -0.087 4.252 4.340 -0.002 0.000 0.207 229 Q C 1.416 177.622 176.000 0.344 0.000 0.956 229 Q CA 1.241 57.096 55.803 0.085 0.000 0.917 229 Q CB -0.423 28.098 28.738 -0.361 0.000 0.997 229 Q HN 0.873 nan 8.270 nan 0.000 0.497 230 E N 0.309 120.691 120.200 0.304 0.000 2.482 230 E HA -0.051 4.297 4.350 -0.002 0.000 0.196 230 E C 1.167 178.027 176.600 0.434 0.000 1.047 230 E CA 0.096 56.713 56.400 0.362 0.000 0.869 230 E CB 0.340 30.196 29.700 0.260 0.000 0.836 230 E HN 0.209 nan 8.360 nan 0.000 0.520 231 I N 0.214 121.013 120.570 0.381 0.000 2.899 231 I HA -0.085 4.083 4.170 -0.002 0.000 0.257 231 I C 2.034 178.371 176.117 0.368 0.000 1.115 231 I CA 0.485 62.003 61.300 0.363 0.000 1.451 231 I CB -0.862 37.283 38.000 0.240 0.000 1.251 231 I HN 0.181 nan 8.210 nan 0.000 0.456 232 L N -0.038 121.382 121.223 0.329 0.000 2.651 232 L HA -0.226 4.112 4.340 -0.002 0.000 0.236 232 L C 2.294 179.382 176.870 0.364 0.000 1.173 232 L CA 1.049 56.071 54.840 0.303 0.000 0.843 232 L CB -0.569 41.649 42.059 0.265 0.000 0.964 232 L HN 0.282 nan 8.230 nan 0.000 0.454 233 Y N -0.806 119.665 120.300 0.285 0.000 2.396 233 Y HA -0.009 4.539 4.550 -0.002 0.000 0.292 233 Y C 2.155 178.156 175.900 0.169 0.000 1.128 233 Y CA 0.721 58.917 58.100 0.160 0.000 1.194 233 Y CB 0.103 38.674 38.460 0.185 0.000 1.124 233 Y HN -0.154 nan 8.280 nan 0.000 0.543 234 V N 0.834 120.891 119.914 0.240 0.000 2.667 234 V HA -0.248 3.870 4.120 -0.002 0.000 0.252 234 V C 2.229 178.424 176.094 0.168 0.000 1.065 234 V CA 1.546 63.992 62.300 0.243 0.000 1.083 234 V CB -0.641 31.491 31.823 0.515 0.000 0.692 234 V HN 0.395 nan 8.190 nan 0.000 0.468 235 L N -1.280 120.050 121.223 0.178 0.000 2.044 235 L HA -0.152 4.187 4.340 -0.002 0.000 0.205 235 L C 2.467 179.318 176.870 -0.032 0.000 1.075 235 L CA 1.928 56.824 54.840 0.093 0.000 0.747 235 L CB -0.646 41.490 42.059 0.129 0.000 0.903 235 L HN 0.359 nan 8.230 nan 0.000 0.435 236 Y N 1.231 121.433 120.300 -0.163 0.000 2.242 236 Y HA -0.263 4.286 4.550 -0.002 0.000 0.291 236 Y C 2.887 178.552 175.900 -0.392 0.000 1.137 236 Y CA 2.044 59.987 58.100 -0.261 0.000 1.181 236 Y CB -0.075 38.211 38.460 -0.291 0.000 0.989 236 Y HN 0.269 nan 8.280 nan 0.000 0.527 237 T N -3.454 110.895 114.554 -0.342 0.000 2.978 237 T HA -0.088 4.261 4.350 -0.002 0.000 0.262 237 T C 1.000 175.268 174.700 -0.719 0.000 1.063 237 T CA 1.357 63.118 62.100 -0.565 0.000 1.140 237 T CB -0.287 68.097 68.868 -0.808 0.000 0.886 237 T HN 0.419 nan 8.240 nan 0.000 0.470 238 H N 0.056 118.936 119.070 -0.317 0.000 2.512 238 H HA 0.459 5.013 4.556 -0.002 0.000 0.276 238 H C 1.495 176.480 175.328 -0.572 0.000 1.126 238 H CA -0.108 55.641 56.048 -0.500 0.000 1.060 238 H CB 0.403 30.040 29.762 -0.208 0.000 1.646 238 H HN 0.510 nan 8.280 nan 0.000 0.571 239 G N 0.529 109.083 108.800 -0.410 0.000 3.448 239 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.261 239 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.261 239 G C 0.667 175.424 174.900 -0.238 0.000 1.173 239 G CA -0.300 44.637 45.100 -0.272 0.000 0.835 239 G HN 0.418 nan 8.290 nan 0.000 0.534 240 H N -0.924 118.084 119.070 -0.104 0.000 2.526 240 H HA 0.209 4.764 4.556 -0.002 0.000 0.274 240 H C 1.702 176.990 175.328 -0.068 0.000 0.999 240 H CA -0.191 55.795 56.048 -0.104 0.000 1.157 240 H CB -0.018 29.680 29.762 -0.107 0.000 1.407 240 H HN 0.515 nan 8.280 nan 0.000 0.568 241 R N 0.136 120.692 120.500 0.094 0.000 2.541 241 R HA 0.290 4.629 4.340 -0.002 0.000 0.332 241 R C -0.564 175.727 176.300 -0.015 0.000 0.951 241 R CA -0.323 55.825 56.100 0.081 0.000 1.136 241 R CB 0.253 30.630 30.300 0.128 0.000 1.449 241 R HN 0.098 nan 8.270 nan 0.000 0.531 242 L N 3.965 125.154 121.223 -0.056 0.000 2.371 242 L HA 0.448 4.786 4.340 -0.002 0.000 0.272 242 L C -1.802 175.035 176.870 -0.056 0.000 1.124 242 L CA -2.259 52.537 54.840 -0.073 0.000 0.816 242 L CB 0.530 42.531 42.059 -0.096 0.000 1.129 242 L HN -0.078 nan 8.230 nan 0.000 0.448 243 P HA 0.048 nan 4.420 nan 0.000 0.269 243 P C -0.909 176.368 177.300 -0.039 0.000 1.209 243 P CA -0.552 62.524 63.100 -0.040 0.000 0.776 243 P CB 0.448 32.127 31.700 -0.037 0.000 0.876 244 R N 1.498 121.979 120.500 -0.033 0.000 2.483 244 R HA 0.376 4.714 4.340 -0.002 0.000 0.329 244 R C 0.262 176.546 176.300 -0.026 0.000 0.961 244 R CA 0.147 56.228 56.100 -0.032 0.000 1.041 244 R CB -1.384 28.901 30.300 -0.026 0.000 0.930 244 R HN 0.601 nan 8.270 nan 0.000 0.413 245 A N 5.586 128.386 122.820 -0.034 0.000 2.491 245 A HA 0.444 4.763 4.320 -0.002 0.000 0.293 245 A C -2.578 174.972 177.584 -0.056 0.000 1.047 245 A CA -1.446 50.580 52.037 -0.020 0.000 0.735 245 A CB 1.730 20.725 19.000 -0.008 0.000 1.281 245 A HN 0.430 nan 8.150 nan 0.000 0.398 246 P HA 0.270 nan 4.420 nan 0.000 0.270 246 P C -0.620 176.431 177.300 -0.415 0.000 1.242 246 P CA 0.384 63.306 63.100 -0.297 0.000 0.768 246 P CB 0.339 31.816 31.700 -0.372 0.000 0.820 247 I N 5.116 125.490 120.570 -0.327 0.000 2.322 247 I HA 0.152 4.320 4.170 -0.002 0.000 0.292 247 I C 0.221 176.184 176.117 -0.256 0.000 1.060 247 I CA -0.695 60.500 61.300 -0.175 0.000 1.309 247 I CB -0.132 37.833 38.000 -0.058 0.000 1.415 247 I HN 0.275 nan 8.210 nan 0.000 0.492 248 Y N 6.138 126.449 120.300 0.018 0.000 2.308 248 Y HA 0.377 4.926 4.550 -0.002 0.000 0.329 248 Y C -0.025 175.891 175.900 0.026 0.000 1.111 248 Y CA -0.859 57.257 58.100 0.027 0.000 1.179 248 Y CB 1.065 39.543 38.460 0.029 0.000 1.201 248 Y HN 0.403 nan 8.280 nan 0.000 0.483 249 L N 3.861 125.184 121.223 0.167 0.000 2.287 249 L HA 0.361 4.699 4.340 -0.002 0.000 0.280 249 L C -0.921 176.025 176.870 0.127 0.000 1.055 249 L CA -0.337 54.572 54.840 0.115 0.000 0.863 249 L CB 0.078 42.183 42.059 0.076 0.000 1.245 249 L HN 0.540 nan 8.230 nan 0.000 0.432 250 D N 2.751 123.227 120.400 0.128 0.000 2.483 250 D HA 0.425 5.064 4.640 -0.002 0.000 0.220 250 D C -0.638 175.727 176.300 0.108 0.000 1.173 250 D CA 0.660 54.748 54.000 0.146 0.000 0.964 250 D CB 0.302 41.239 40.800 0.228 0.000 1.046 250 D HN 0.360 nan 8.370 nan 0.000 0.517 251 S N 2.351 118.100 115.700 0.081 0.000 2.243 251 S HA 0.126 4.594 4.470 -0.002 0.000 0.296 251 S C -2.314 172.307 174.600 0.035 0.000 0.803 251 S CA -0.892 57.341 58.200 0.054 0.000 0.898 251 S CB 0.562 63.791 63.200 0.048 0.000 1.230 251 S HN 0.019 nan 8.310 nan 0.000 0.420 252 P HA -0.132 nan 4.420 nan 0.000 0.217 252 P C 1.519 178.820 177.300 0.003 0.000 1.148 252 P CA 0.994 64.094 63.100 -0.000 0.000 0.828 252 P CB 0.107 31.792 31.700 -0.024 0.000 0.783 253 M N -0.882 118.725 119.600 0.011 0.000 2.134 253 M HA -0.037 4.442 4.480 -0.002 0.000 0.262 253 M C 1.955 178.257 176.300 0.002 0.000 1.076 253 M CA 1.822 57.130 55.300 0.013 0.000 1.143 253 M CB -0.463 32.153 32.600 0.027 0.000 1.346 253 M HN -0.133 nan 8.290 nan 0.000 0.421 254 A N 0.047 122.870 122.820 0.006 0.000 2.139 254 A HA -0.097 4.222 4.320 -0.002 0.000 0.221 254 A C 2.073 179.626 177.584 -0.052 0.000 1.159 254 A CA 1.836 53.861 52.037 -0.020 0.000 0.662 254 A CB -1.437 17.567 19.000 0.006 0.000 0.796 254 A HN 0.711 nan 8.150 nan 0.000 0.463 255 G N -1.100 107.686 108.800 -0.022 0.000 2.441 255 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.212 255 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.212 255 G C 1.662 176.547 174.900 -0.025 0.000 1.164 255 G CA 0.414 45.502 45.100 -0.020 0.000 0.811 255 G HN 0.519 nan 8.290 nan 0.000 0.535 256 R N -0.060 120.431 120.500 -0.015 0.000 2.193 256 R HA 0.007 4.346 4.340 -0.002 0.000 0.229 256 R C 2.427 178.718 176.300 -0.015 0.000 1.110 256 R CA 0.738 56.836 56.100 -0.004 0.000 0.988 256 R CB -0.196 30.106 30.300 0.003 0.000 0.871 256 R HN 0.306 nan 8.270 nan 0.000 0.458 257 V N 0.716 120.596 119.914 -0.057 0.000 2.302 257 V HA -0.171 3.947 4.120 -0.002 0.000 0.243 257 V C 2.004 177.951 176.094 -0.244 0.000 1.036 257 V CA 1.105 63.337 62.300 -0.113 0.000 1.020 257 V CB -0.334 31.391 31.823 -0.164 0.000 0.657 257 V HN 0.209 nan 8.190 nan 0.000 0.453 258 L N 0.205 121.250 121.223 -0.296 0.000 2.261 258 L HA -0.117 4.222 4.340 -0.002 0.000 0.216 258 L C 2.312 179.147 176.870 -0.058 0.000 1.114 258 L CA 1.893 56.546 54.840 -0.312 0.000 0.777 258 L CB -0.598 41.355 42.059 -0.176 0.000 0.910 258 L HN 0.277 nan 8.230 nan 0.000 0.440 259 S N -1.055 114.642 115.700 -0.006 0.000 2.414 259 S HA -0.045 4.424 4.470 -0.002 0.000 0.227 259 S C 1.701 176.367 174.600 0.111 0.000 1.022 259 S CA 0.947 59.185 58.200 0.064 0.000 0.958 259 S CB -0.230 62.998 63.200 0.046 0.000 0.797 259 S HN 0.412 nan 8.310 nan 0.000 0.493 260 L N 0.757 122.048 121.223 0.113 0.000 2.179 260 L HA 0.126 4.465 4.340 -0.002 0.000 0.208 260 L C 1.713 178.753 176.870 0.283 0.000 1.096 260 L CA 1.449 56.385 54.840 0.161 0.000 0.779 260 L CB -0.707 41.433 42.059 0.135 0.000 0.922 260 L HN 0.337 nan 8.230 nan 0.000 0.443 261 Y N 0.123 120.467 120.300 0.074 0.000 2.132 261 Y HA -0.299 4.250 4.550 -0.002 0.000 0.280 261 Y C -0.217 175.808 175.900 0.207 0.000 1.193 261 Y CA 1.292 59.489 58.100 0.162 0.000 1.157 261 Y CB -1.468 36.978 38.460 -0.023 0.000 0.966 261 Y HN 0.309 nan 8.280 nan 0.000 0.511 262 P HA -0.164 nan 4.420 nan 0.000 0.218 262 P C 1.101 178.432 177.300 0.052 0.000 1.148 262 P CA 1.704 64.949 63.100 0.243 0.000 0.822 262 P CB -0.038 31.846 31.700 0.306 0.000 0.784 263 R N -0.890 119.664 120.500 0.091 0.000 2.062 263 R HA -0.024 4.314 4.340 -0.002 0.000 0.231 263 R C 1.236 177.548 176.300 0.019 0.000 1.136 263 R CA 1.028 57.156 56.100 0.046 0.000 0.948 263 R CB -0.985 29.352 30.300 0.062 0.000 0.845 263 R HN 0.121 nan 8.270 nan 0.000 0.430 264 L N 1.595 122.847 121.223 0.049 0.000 2.786 264 L HA -0.052 4.287 4.340 -0.002 0.000 0.250 264 L C 1.895 178.714 176.870 -0.085 0.000 1.151 264 L CA 0.689 55.552 54.840 0.038 0.000 0.910 264 L CB -1.328 40.637 42.059 -0.157 0.000 1.082 264 L HN 0.066 nan 8.230 nan 0.000 0.433 265 V N 1.586 121.420 119.914 -0.134 0.000 2.370 265 V HA -0.319 3.800 4.120 -0.002 0.000 0.252 265 V C 2.753 178.764 176.094 -0.138 0.000 1.068 265 V CA 2.317 64.463 62.300 -0.256 0.000 1.061 265 V CB -0.303 31.160 31.823 -0.599 0.000 0.656 265 V HN 0.778 nan 8.190 nan 0.000 0.455 266 R N -1.634 118.704 120.500 -0.270 0.000 2.235 266 R HA -0.100 4.238 4.340 -0.002 0.000 0.213 266 R C 1.685 177.700 176.300 -0.475 0.000 1.059 266 R CA 1.622 57.506 56.100 -0.360 0.000 0.997 266 R CB -0.674 29.356 30.300 -0.450 0.000 0.884 266 R HN 0.590 nan 8.270 nan 0.000 0.462 267 Y N 0.208 120.260 120.300 -0.412 0.000 2.490 267 Y HA 0.240 4.788 4.550 -0.002 0.000 0.281 267 Y C 0.184 175.705 175.900 -0.632 0.000 1.174 267 Y CA -0.268 57.526 58.100 -0.509 0.000 1.295 267 Y CB -0.002 38.078 38.460 -0.635 0.000 1.062 267 Y HN -0.114 nan 8.280 nan 0.000 0.522 268 F N -0.937 118.966 119.950 -0.078 0.000 2.461 268 F HA 0.394 4.920 4.527 -0.002 0.000 0.337 268 F C 1.009 176.751 175.800 -0.097 0.000 1.079 268 F CA -1.724 56.220 58.000 -0.094 0.000 1.032 268 F CB 0.159 39.118 39.000 -0.068 0.000 1.327 268 F HN -0.277 nan 8.300 nan 0.000 0.491 269 S N 0.002 115.782 115.700 0.134 0.000 2.608 269 S HA 0.090 4.559 4.470 -0.002 0.000 0.261 269 S C 0.841 175.450 174.600 0.016 0.000 1.314 269 S CA -0.588 57.623 58.200 0.019 0.000 0.992 269 S CB 0.693 63.880 63.200 -0.022 0.000 0.935 269 S HN 0.572 nan 8.310 nan 0.000 0.564 270 E N 0.876 121.065 120.200 -0.018 0.000 2.118 270 E HA -0.193 4.155 4.350 -0.002 0.000 0.195 270 E C 1.850 178.427 176.600 -0.038 0.000 0.992 270 E CA 1.440 57.826 56.400 -0.023 0.000 0.804 270 E CB -0.462 29.219 29.700 -0.032 0.000 0.741 270 E HN 0.912 nan 8.360 nan 0.000 0.458 271 E N 0.751 120.920 120.200 -0.052 0.000 2.023 271 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 271 E C 2.178 178.684 176.600 -0.156 0.000 1.003 271 E CA 1.563 57.899 56.400 -0.107 0.000 0.809 271 E CB 0.144 29.820 29.700 -0.040 0.000 0.755 271 E HN 0.020 nan 8.360 nan 0.000 0.449 272 V N 1.325 121.206 119.914 -0.054 0.000 2.392 272 V HA -0.277 3.841 4.120 -0.002 0.000 0.249 272 V C 2.422 178.617 176.094 0.167 0.000 1.059 272 V CA 1.989 64.288 62.300 -0.001 0.000 1.051 272 V CB -0.590 31.157 31.823 -0.127 0.000 0.658 272 V HN 0.335 nan 8.190 nan 0.000 0.455 273 Q N -0.276 119.603 119.800 0.132 0.000 2.167 273 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 273 Q C 2.442 178.518 176.000 0.128 0.000 0.970 273 Q CA 1.548 57.450 55.803 0.165 0.000 0.855 273 Q CB -0.324 28.456 28.738 0.070 0.000 0.911 273 Q HN 0.687 nan 8.270 nan 0.000 0.438 274 A N 0.640 123.464 122.820 0.007 0.000 1.969 274 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 274 A C 1.632 179.221 177.584 0.008 0.000 1.169 274 A CA 1.178 53.197 52.037 -0.030 0.000 0.635 274 A CB -0.474 18.456 19.000 -0.116 0.000 0.810 274 A HN 0.308 nan 8.150 nan 0.000 0.445 275 H N -1.305 117.789 119.070 0.040 0.000 2.276 275 H HA -0.054 4.501 4.556 -0.002 0.000 0.301 275 H C 1.889 177.175 175.328 -0.069 0.000 1.073 275 H CA 1.443 57.458 56.048 -0.056 0.000 1.311 275 H CB -0.831 28.822 29.762 -0.183 0.000 1.379 275 H HN 0.543 nan 8.280 nan 0.000 0.494 276 F N 0.445 120.445 119.950 0.084 0.000 2.147 276 F HA -0.208 4.318 4.527 -0.002 0.000 0.301 276 F C 2.540 178.368 175.800 0.046 0.000 1.084 276 F CA 0.839 58.867 58.000 0.047 0.000 1.268 276 F CB -0.487 38.545 39.000 0.053 0.000 1.009 276 F HN 0.077 nan 8.300 nan 0.000 0.486 277 L N 0.109 121.462 121.223 0.217 0.000 2.131 277 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 277 L C 2.006 178.932 176.870 0.093 0.000 1.092 277 L CA 1.737 56.655 54.840 0.130 0.000 0.759 277 L CB -0.712 41.399 42.059 0.088 0.000 0.903 277 L HN 0.174 nan 8.230 nan 0.000 0.435 278 Q N -0.709 119.143 119.800 0.087 0.000 2.515 278 Q HA 0.108 4.447 4.340 -0.002 0.000 0.212 278 Q C 1.382 177.410 176.000 0.047 0.000 0.970 278 Q CA 0.604 56.446 55.803 0.065 0.000 0.941 278 Q CB -0.014 28.772 28.738 0.081 0.000 0.998 278 Q HN 0.710 nan 8.270 nan 0.000 0.518 279 G N 1.554 110.383 108.800 0.049 0.000 2.194 279 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.236 279 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.236 279 G C 0.130 175.027 174.900 -0.006 0.000 0.987 279 G CA 0.357 45.478 45.100 0.036 0.000 0.635 279 G HN 0.397 nan 8.290 nan 0.000 0.520 280 K N -0.275 120.088 120.400 -0.061 0.000 2.177 280 K HA 0.661 4.980 4.320 -0.002 0.000 0.238 280 K C -0.487 175.869 176.600 -0.407 0.000 1.015 280 K CA -0.896 55.303 56.287 -0.146 0.000 0.922 280 K CB 1.034 33.483 32.500 -0.085 0.000 1.127 280 K HN 0.051 nan 8.250 nan 0.000 0.469 281 N N 1.630 120.029 118.700 -0.501 0.000 2.746 281 N HA 0.148 4.886 4.740 -0.002 0.000 0.250 281 N C -2.159 172.747 175.510 -1.006 0.000 1.146 281 N CA -2.172 50.424 53.050 -0.758 0.000 0.828 281 N CB 1.113 39.428 38.487 -0.286 0.000 1.158 281 N HN 0.398 nan 8.380 nan 0.000 0.519 282 P HA -0.029 nan 4.420 nan 0.000 0.261 282 P C -0.314 176.330 177.300 -1.093 0.000 1.288 282 P CA 0.438 62.460 63.100 -1.796 0.000 0.751 282 P CB -0.431 30.640 31.700 -1.048 0.000 1.103 283 F N 0.137 119.848 119.950 -0.399 0.000 2.855 283 F HA 0.328 4.854 4.527 -0.002 0.000 0.317 283 F C 1.180 176.957 175.800 -0.039 0.000 1.169 283 F CA -0.329 57.627 58.000 -0.074 0.000 1.299 283 F CB 0.535 39.563 39.000 0.046 0.000 0.962 283 F HN -0.253 nan 8.300 nan 0.000 0.506 284 R N 1.347 121.891 120.500 0.074 0.000 2.627 284 R HA 0.212 4.551 4.340 -0.002 0.000 0.251 284 R C -2.950 173.500 176.300 0.251 0.000 1.524 284 R CA -1.261 54.922 56.100 0.138 0.000 1.606 284 R CB 0.329 30.681 30.300 0.087 0.000 1.396 284 R HN -0.042 nan 8.270 nan 0.000 0.724 285 P HA -0.022 nan 4.420 nan 0.000 0.264 285 P C 0.073 177.394 177.300 0.035 0.000 1.183 285 P CA 0.083 63.276 63.100 0.156 0.000 0.763 285 P CB 0.671 32.433 31.700 0.103 0.000 0.807 286 A N 3.209 125.998 122.820 -0.052 0.000 2.591 286 A HA 0.292 4.611 4.320 -0.002 0.000 0.244 286 A C 1.590 179.137 177.584 -0.062 0.000 1.031 286 A CA 0.976 52.974 52.037 -0.064 0.000 0.767 286 A CB -1.548 17.388 19.000 -0.107 0.000 0.942 286 A HN 0.982 nan 8.150 nan 0.000 0.514 287 G N 0.991 109.755 108.800 -0.062 0.000 2.176 287 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.232 287 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.232 287 G C 0.182 175.002 174.900 -0.134 0.000 0.986 287 G CA 0.175 45.217 45.100 -0.096 0.000 0.643 287 G HN 1.664 nan 8.290 nan 0.000 0.522 288 L N 0.900 122.075 121.223 -0.080 0.000 2.499 288 L HA 0.654 4.993 4.340 -0.002 0.000 0.281 288 L C 0.160 176.969 176.870 -0.102 0.000 1.234 288 L CA 0.707 55.501 54.840 -0.077 0.000 0.839 288 L CB 1.045 43.105 42.059 0.002 0.000 1.104 288 L HN 0.411 nan 8.230 nan 0.000 0.500 289 E N 2.508 122.646 120.200 -0.103 0.000 2.406 289 E HA 0.347 4.696 4.350 -0.002 0.000 0.297 289 E C -1.914 174.710 176.600 0.040 0.000 0.917 289 E CA -0.482 55.886 56.400 -0.054 0.000 0.795 289 E CB 1.185 30.800 29.700 -0.141 0.000 1.285 289 E HN 0.329 nan 8.360 nan 0.000 0.400 290 V N 4.504 124.458 119.914 0.067 0.000 2.406 290 V HA 0.439 4.558 4.120 -0.002 0.000 0.272 290 V C -0.242 175.926 176.094 0.123 0.000 1.043 290 V CA -0.655 61.699 62.300 0.090 0.000 0.915 290 V CB 1.377 33.238 31.823 0.063 0.000 0.988 290 V HN 0.574 nan 8.190 nan 0.000 0.466 291 V N 6.033 126.035 119.914 0.147 0.000 2.334 291 V HA 0.361 4.480 4.120 -0.002 0.000 0.281 291 V C 0.901 177.062 176.094 0.111 0.000 1.016 291 V CA -0.425 61.968 62.300 0.156 0.000 0.832 291 V CB 1.356 33.288 31.823 0.182 0.000 0.999 291 V HN 1.001 nan 8.190 nan 0.000 0.439 292 E N 3.243 123.497 120.200 0.090 0.000 2.132 292 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 292 E C 0.228 176.787 176.600 -0.069 0.000 0.951 292 E CA 0.320 56.708 56.400 -0.021 0.000 0.843 292 E CB -0.125 29.502 29.700 -0.121 0.000 0.807 292 E HN 0.737 nan 8.360 nan 0.000 0.467 293 H N 1.871 120.964 119.070 0.037 0.000 2.848 293 H HA 0.110 4.665 4.556 -0.002 0.000 0.341 293 H C 1.007 176.347 175.328 0.020 0.000 1.060 293 H CA 1.060 57.123 56.048 0.025 0.000 1.444 293 H CB 1.087 30.861 29.762 0.020 0.000 1.446 293 H HN 0.008 nan 8.280 nan 0.000 0.583 294 T N 2.447 117.062 114.554 0.103 0.000 2.720 294 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 294 T C 1.518 176.236 174.700 0.030 0.000 1.037 294 T CA 1.704 63.834 62.100 0.049 0.000 1.144 294 T CB -0.078 68.806 68.868 0.027 0.000 0.864 294 T HN 0.610 nan 8.240 nan 0.000 0.444 295 E N 1.692 121.921 120.200 0.047 0.000 2.160 295 E HA -0.004 4.345 4.350 -0.002 0.000 0.195 295 E C 2.267 178.869 176.600 0.003 0.000 0.991 295 E CA 1.127 57.533 56.400 0.010 0.000 0.810 295 E CB -0.547 29.159 29.700 0.010 0.000 0.742 295 E HN 0.578 nan 8.360 nan 0.000 0.466 296 A N 0.083 122.926 122.820 0.039 0.000 2.067 296 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 296 A C 2.198 179.787 177.584 0.009 0.000 1.156 296 A CA 1.231 53.286 52.037 0.029 0.000 0.683 296 A CB -0.304 18.740 19.000 0.074 0.000 0.808 296 A HN 0.222 nan 8.150 nan 0.000 0.455 297 S N -0.373 115.337 115.700 0.017 0.000 2.348 297 S HA -0.098 4.371 4.470 -0.002 0.000 0.219 297 S C 2.034 176.600 174.600 -0.055 0.000 1.033 297 S CA 1.137 59.342 58.200 0.008 0.000 0.974 297 S CB -0.228 62.983 63.200 0.020 0.000 0.868 297 S HN 0.411 nan 8.310 nan 0.000 0.459 298 K N 1.636 121.983 120.400 -0.088 0.000 2.160 298 K HA -0.026 4.293 4.320 -0.002 0.000 0.206 298 K C 2.218 178.758 176.600 -0.100 0.000 1.047 298 K CA 1.258 57.469 56.287 -0.127 0.000 0.930 298 K CB -0.956 31.460 32.500 -0.140 0.000 0.720 298 K HN 0.484 nan 8.250 nan 0.000 0.450 299 A N 1.319 124.092 122.820 -0.077 0.000 1.933 299 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 299 A C 2.236 179.771 177.584 -0.081 0.000 1.175 299 A CA 1.011 53.003 52.037 -0.075 0.000 0.628 299 A CB -0.582 18.382 19.000 -0.060 0.000 0.814 299 A HN 0.216 nan 8.150 nan 0.000 0.444 300 L N 0.173 121.345 121.223 -0.085 0.000 2.349 300 L HA -0.209 4.129 4.340 -0.002 0.000 0.220 300 L C 1.826 178.686 176.870 -0.017 0.000 1.130 300 L CA 0.879 55.658 54.840 -0.102 0.000 0.791 300 L CB -0.603 41.415 42.059 -0.068 0.000 0.918 300 L HN 0.460 nan 8.230 nan 0.000 0.444 301 N N -0.159 118.536 118.700 -0.008 0.000 2.376 301 N HA -0.050 4.688 4.740 -0.002 0.000 0.177 301 N C 1.827 177.313 175.510 -0.041 0.000 1.024 301 N CA 0.681 53.740 53.050 0.015 0.000 0.893 301 N CB 0.078 38.563 38.487 -0.003 0.000 0.980 301 N HN 0.451 nan 8.380 nan 0.000 0.439 302 R N 1.171 121.628 120.500 -0.071 0.000 2.057 302 R HA 0.199 4.538 4.340 -0.002 0.000 0.224 302 R C 0.974 177.248 176.300 -0.044 0.000 1.136 302 R CA 0.335 56.392 56.100 -0.072 0.000 0.968 302 R CB -0.361 29.892 30.300 -0.078 0.000 0.863 302 R HN 0.023 nan 8.270 nan 0.000 0.433 303 A N 3.717 126.510 122.820 -0.045 0.000 2.531 303 A HA 0.169 4.488 4.320 -0.002 0.000 0.236 303 A C -1.845 175.729 177.584 -0.017 0.000 1.062 303 A CA -0.958 51.061 52.037 -0.031 0.000 0.760 303 A CB -0.209 18.766 19.000 -0.041 0.000 0.995 303 A HN 0.113 nan 8.150 nan 0.000 0.501 304 P HA 0.329 nan 4.420 nan 0.000 0.289 304 P C 0.601 177.910 177.300 0.016 0.000 1.299 304 P CA 0.049 63.153 63.100 0.006 0.000 0.766 304 P CB 0.493 32.197 31.700 0.006 0.000 1.226 305 G N -0.308 108.503 108.800 0.020 0.000 2.494 305 G HA2 0.429 4.388 3.960 -0.002 0.000 0.270 305 G HA3 0.429 4.388 3.960 -0.002 0.000 0.270 305 G C -2.249 172.670 174.900 0.032 0.000 1.423 305 G CA -1.004 44.114 45.100 0.029 0.000 1.055 305 G HN 0.466 nan 8.290 nan 0.000 0.536 306 P HA 0.339 nan 4.420 nan 0.000 0.297 306 P C -0.647 176.682 177.300 0.049 0.000 1.331 306 P CA -0.080 63.035 63.100 0.026 0.000 0.803 306 P CB 1.268 32.973 31.700 0.008 0.000 0.929 307 M N 1.925 121.563 119.600 0.064 0.000 2.704 307 M HA 0.736 5.215 4.480 -0.002 0.000 0.284 307 M C -1.628 174.716 176.300 0.074 0.000 1.275 307 M CA -1.196 54.171 55.300 0.112 0.000 0.811 307 M CB 2.181 34.927 32.600 0.244 0.000 1.741 307 M HN -0.113 nan 8.290 nan 0.000 0.458 308 V N 1.781 121.752 119.914 0.095 0.000 2.483 308 V HA 0.655 4.774 4.120 -0.002 0.000 0.297 308 V C -0.845 175.304 176.094 0.091 0.000 1.027 308 V CA -0.618 61.717 62.300 0.058 0.000 0.855 308 V CB 1.644 33.487 31.823 0.033 0.000 0.995 308 V HN 0.713 nan 8.190 nan 0.000 0.424 309 V N 6.225 126.154 119.914 0.026 0.000 2.604 309 V HA 0.611 4.729 4.120 -0.002 0.000 0.305 309 V C -0.772 175.291 176.094 -0.050 0.000 1.043 309 V CA -0.651 61.631 62.300 -0.031 0.000 0.888 309 V CB 1.971 33.646 31.823 -0.247 0.000 0.995 309 V HN 0.623 nan 8.190 nan 0.000 0.429 310 L N 3.891 125.109 121.223 -0.008 0.000 2.362 310 L HA 0.966 5.305 4.340 -0.002 0.000 0.275 310 L C 0.050 176.933 176.870 0.021 0.000 0.998 310 L CA -0.126 54.727 54.840 0.021 0.000 0.820 310 L CB 1.754 43.853 42.059 0.068 0.000 1.270 310 L HN 0.879 nan 8.230 nan 0.000 0.415 311 A N 1.291 124.128 122.820 0.029 0.000 2.606 311 A HA 0.940 5.259 4.320 -0.002 0.000 0.293 311 A C -0.652 176.948 177.584 0.027 0.000 1.082 311 A CA -0.074 52.001 52.037 0.065 0.000 0.685 311 A CB 1.540 20.637 19.000 0.161 0.000 1.284 311 A HN 0.758 nan 8.150 nan 0.000 0.408 312 G N -0.258 108.548 108.800 0.010 0.000 2.600 312 G HA2 0.570 4.528 3.960 -0.002 0.000 0.303 312 G HA3 0.570 4.528 3.960 -0.002 0.000 0.303 312 G C -0.167 174.706 174.900 -0.045 0.000 1.253 312 G CA -0.295 44.766 45.100 -0.066 0.000 0.974 312 G HN 0.979 nan 8.290 nan 0.000 0.483 313 S N -1.176 114.474 115.700 -0.082 0.000 2.559 313 S HA 0.243 4.711 4.470 -0.002 0.000 0.282 313 S C 1.663 176.074 174.600 -0.315 0.000 1.336 313 S CA 0.410 58.499 58.200 -0.185 0.000 1.037 313 S CB 1.236 64.359 63.200 -0.128 0.000 0.853 313 S HN 0.963 nan 8.310 nan 0.000 0.523 314 G N 0.691 109.032 108.800 -0.765 0.000 2.712 314 G HA2 0.020 3.979 3.960 -0.002 0.000 0.212 314 G HA3 0.020 3.979 3.960 -0.002 0.000 0.212 314 G C 0.663 175.274 174.900 -0.480 0.000 1.142 314 G CA 0.049 44.590 45.100 -0.933 0.000 0.789 314 G HN 0.620 nan 8.290 nan 0.000 0.535 315 M N 0.114 119.518 119.600 -0.326 0.000 2.405 315 M HA 0.372 4.851 4.480 -0.002 0.000 0.292 315 M C 0.688 176.966 176.300 -0.035 0.000 1.111 315 M CA -0.080 55.183 55.300 -0.062 0.000 0.979 315 M CB 0.434 33.075 32.600 0.067 0.000 1.426 315 M HN 0.069 nan 8.290 nan 0.000 0.509 316 L N -0.980 120.217 121.223 -0.043 0.000 4.813 316 L HA -0.295 4.044 4.340 -0.002 0.000 0.434 316 L C 1.231 178.087 176.870 -0.022 0.000 1.106 316 L CA 0.434 55.269 54.840 -0.010 0.000 0.991 316 L CB -1.958 40.125 42.059 0.040 0.000 2.005 316 L HN 0.475 nan 8.230 nan 0.000 0.817 317 A N 0.672 123.478 122.820 -0.023 0.000 2.176 317 A HA 0.470 4.789 4.320 -0.002 0.000 0.214 317 A C 1.364 178.938 177.584 -0.018 0.000 1.327 317 A CA 1.339 53.371 52.037 -0.009 0.000 1.015 317 A CB -0.792 18.216 19.000 0.013 0.000 0.818 317 A HN 1.310 nan 8.150 nan 0.000 0.500 318 G N -2.988 105.789 108.800 -0.038 0.000 2.408 318 G HA2 0.532 4.490 3.960 -0.002 0.000 0.682 318 G HA3 0.532 4.490 3.960 -0.002 0.000 0.682 318 G C 0.456 175.318 174.900 -0.063 0.000 1.303 318 G CA 0.001 45.068 45.100 -0.053 0.000 0.966 318 G HN 2.464 nan 8.290 nan 0.000 0.560 319 G N -1.087 107.670 108.800 -0.071 0.000 2.472 319 G HA2 0.143 4.102 3.960 -0.002 0.000 0.205 319 G HA3 0.143 4.102 3.960 -0.002 0.000 0.205 319 G C 0.412 175.257 174.900 -0.092 0.000 1.270 319 G CA 0.573 45.642 45.100 -0.050 0.000 0.974 319 G HN 1.377 nan 8.290 nan 0.000 0.542 320 R N -0.543 119.950 120.500 -0.012 0.000 2.356 320 R HA 0.299 4.638 4.340 -0.002 0.000 0.234 320 R C 1.892 178.218 176.300 0.043 0.000 0.929 320 R CA 0.391 56.510 56.100 0.031 0.000 1.084 320 R CB 0.033 30.393 30.300 0.101 0.000 1.105 320 R HN 0.367 nan 8.270 nan 0.000 0.515 321 I N -0.052 120.533 120.570 0.024 0.000 3.783 321 I HA 0.003 4.172 4.170 -0.002 0.000 0.310 321 I C 1.257 177.381 176.117 0.011 0.000 1.274 321 I CA 0.777 62.143 61.300 0.110 0.000 1.294 321 I CB 0.327 38.362 38.000 0.058 0.000 1.051 321 I HN 0.076 nan 8.210 nan 0.000 0.435 322 L N -0.320 120.811 121.223 -0.152 0.000 2.044 322 L HA -0.103 4.235 4.340 -0.002 0.000 0.205 322 L C 2.382 179.119 176.870 -0.222 0.000 1.075 322 L CA 0.843 55.551 54.840 -0.221 0.000 0.747 322 L CB -1.222 40.626 42.059 -0.351 0.000 0.903 322 L HN 0.269 nan 8.230 nan 0.000 0.435 323 H N -0.836 118.172 119.070 -0.104 0.000 2.489 323 H HA -0.090 4.464 4.556 -0.002 0.000 0.293 323 H C 2.132 177.384 175.328 -0.126 0.000 1.066 323 H CA 1.042 57.006 56.048 -0.140 0.000 1.305 323 H CB -0.219 29.452 29.762 -0.151 0.000 1.386 323 H HN 0.419 nan 8.280 nan 0.000 0.551 324 H N -0.263 118.860 119.070 0.088 0.000 2.502 324 H HA 0.003 4.557 4.556 -0.002 0.000 0.283 324 H C 1.718 177.052 175.328 0.010 0.000 1.015 324 H CA 0.479 56.562 56.048 0.058 0.000 1.298 324 H CB 0.356 30.139 29.762 0.036 0.000 1.411 324 H HN 0.202 nan 8.280 nan 0.000 0.556 325 L N 0.096 121.360 121.223 0.068 0.000 2.513 325 L HA 0.078 4.417 4.340 -0.002 0.000 0.222 325 L C 2.239 179.067 176.870 -0.070 0.000 1.096 325 L CA 0.689 55.531 54.840 0.002 0.000 0.857 325 L CB 0.017 42.071 42.059 -0.007 0.000 1.026 325 L HN -0.003 nan 8.230 nan 0.000 0.469 326 K N -0.793 119.503 120.400 -0.173 0.000 2.366 326 K HA -0.018 4.301 4.320 -0.002 0.000 0.198 326 K C 0.238 176.518 176.600 -0.535 0.000 1.044 326 K CA 0.809 56.870 56.287 -0.377 0.000 0.973 326 K CB 0.213 32.400 32.500 -0.521 0.000 0.767 326 K HN 0.352 nan 8.250 nan 0.000 0.475 327 H N -1.726 117.367 119.070 0.037 0.000 2.676 327 H HA 0.261 4.815 4.556 -0.002 0.000 0.238 327 H C 0.353 175.699 175.328 0.031 0.000 1.276 327 H CA 0.268 56.332 56.048 0.027 0.000 0.983 327 H CB 1.421 31.195 29.762 0.020 0.000 2.000 327 H HN 0.352 nan 8.280 nan 0.000 0.584 328 G N -0.029 108.820 108.800 0.082 0.000 2.593 328 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.189 328 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.189 328 G C 1.063 175.976 174.900 0.021 0.000 1.560 328 G CA -0.204 44.932 45.100 0.060 0.000 0.648 328 G HN 0.118 nan 8.290 nan 0.000 1.097 329 L N 3.047 124.272 121.223 0.003 0.000 2.349 329 L HA -0.016 4.323 4.340 -0.002 0.000 0.220 329 L C 3.011 179.875 176.870 -0.009 0.000 1.130 329 L CA 2.191 57.022 54.840 -0.015 0.000 0.791 329 L CB -0.479 41.566 42.059 -0.023 0.000 0.918 329 L HN 0.446 nan 8.230 nan 0.000 0.444 330 S N -2.051 113.651 115.700 0.003 0.000 2.357 330 S HA -0.101 4.368 4.470 -0.002 0.000 0.221 330 S C 1.068 175.672 174.600 0.006 0.000 1.031 330 S CA 0.228 58.432 58.200 0.007 0.000 0.982 330 S CB -0.427 62.785 63.200 0.019 0.000 0.853 330 S HN 0.406 nan 8.310 nan 0.000 0.458 331 D N 3.948 124.355 120.400 0.012 0.000 2.401 331 D HA 0.169 4.808 4.640 -0.002 0.000 0.254 331 D C -1.550 174.751 176.300 0.001 0.000 1.192 331 D CA -2.033 51.972 54.000 0.009 0.000 0.885 331 D CB 1.403 42.212 40.800 0.015 0.000 1.147 331 D HN 0.143 nan 8.370 nan 0.000 0.478 332 P HA -0.024 nan 4.420 nan 0.000 0.242 332 P C 0.414 177.713 177.300 -0.002 0.000 1.197 332 P CA 0.345 63.441 63.100 -0.005 0.000 0.765 332 P CB 0.265 31.962 31.700 -0.004 0.000 0.936 333 R N -0.426 120.074 120.500 0.001 0.000 2.391 333 R HA 0.203 4.542 4.340 -0.002 0.000 0.249 333 R C 0.253 176.555 176.300 0.003 0.000 0.957 333 R CA -0.129 55.972 56.100 0.002 0.000 1.093 333 R CB -0.068 30.233 30.300 0.003 0.000 1.156 333 R HN 0.212 nan 8.270 nan 0.000 0.526 334 N N 0.531 119.231 118.700 0.000 0.000 2.362 334 N HA 0.450 5.189 4.740 -0.002 0.000 0.299 334 N C -1.182 174.328 175.510 -0.000 0.000 1.170 334 N CA -0.506 52.543 53.050 -0.002 0.000 0.825 334 N CB 2.129 40.613 38.487 -0.005 0.000 1.299 334 N HN -0.002 nan 8.380 nan 0.000 0.502 335 A N 1.447 124.273 122.820 0.011 0.000 2.340 335 A HA 0.388 4.707 4.320 -0.002 0.000 0.297 335 A C -0.676 176.916 177.584 0.013 0.000 1.195 335 A CA -0.628 51.444 52.037 0.058 0.000 0.769 335 A CB 0.362 19.449 19.000 0.144 0.000 1.163 335 A HN 0.662 nan 8.150 nan 0.000 0.472 336 L N 4.468 125.643 121.223 -0.080 0.000 2.295 336 L HA 0.498 4.837 4.340 -0.002 0.000 0.288 336 L C -1.022 175.709 176.870 -0.232 0.000 1.079 336 L CA -0.414 54.305 54.840 -0.202 0.000 0.830 336 L CB 0.655 42.527 42.059 -0.312 0.000 1.200 336 L HN 0.435 nan 8.230 nan 0.000 0.438 337 V N 5.495 125.320 119.914 -0.148 0.000 2.394 337 V HA 0.326 4.445 4.120 -0.002 0.000 0.282 337 V C -0.287 175.740 176.094 -0.113 0.000 1.031 337 V CA -0.394 61.879 62.300 -0.046 0.000 0.881 337 V CB 1.268 33.166 31.823 0.124 0.000 0.982 337 V HN 0.426 nan 8.190 nan 0.000 0.451 338 F N 4.350 124.349 119.950 0.082 0.000 2.404 338 F HA 0.462 4.988 4.527 -0.002 0.000 0.354 338 F C 0.846 176.695 175.800 0.080 0.000 1.122 338 F CA -0.731 57.324 58.000 0.092 0.000 1.080 338 F CB 1.777 40.849 39.000 0.120 0.000 1.131 338 F HN 0.365 nan 8.300 nan 0.000 0.471 339 V N 0.628 120.731 119.914 0.315 0.000 3.048 339 V HA 0.494 4.613 4.120 -0.002 0.000 0.241 339 V C 0.937 177.354 176.094 0.538 0.000 1.129 339 V CA 0.562 62.993 62.300 0.219 0.000 1.128 339 V CB -0.471 31.372 31.823 0.034 0.000 0.849 339 V HN 0.617 nan 8.190 nan 0.000 0.475 340 G N -0.972 108.134 108.800 0.511 0.000 2.477 340 G HA2 0.440 4.399 3.960 -0.002 0.000 0.304 340 G HA3 0.440 4.399 3.960 -0.002 0.000 0.304 340 G C -1.204 173.874 174.900 0.297 0.000 1.175 340 G CA -0.625 44.776 45.100 0.502 0.000 0.907 340 G HN 0.335 nan 8.290 nan 0.000 0.509 341 Y N 0.703 120.941 120.300 -0.104 0.000 2.411 341 Y HA 0.295 4.844 4.550 -0.002 0.000 0.333 341 Y C 0.265 176.121 175.900 -0.074 0.000 1.186 341 Y CA 0.001 57.928 58.100 -0.288 0.000 1.381 341 Y CB 0.860 39.131 38.460 -0.314 0.000 1.273 341 Y HN 0.262 nan 8.280 nan 0.000 0.546 342 Q N 7.661 127.120 119.800 -0.568 0.000 2.316 342 Q HA 0.331 4.670 4.340 -0.002 0.000 0.264 342 Q C -2.621 173.169 176.000 -0.351 0.000 0.987 342 Q CA -2.310 53.277 55.803 -0.361 0.000 0.852 342 Q CB 1.646 30.078 28.738 -0.509 0.000 1.287 342 Q HN 0.534 nan 8.270 nan 0.000 0.448 343 P HA -0.016 nan 4.420 nan 0.000 0.276 343 P C -0.153 177.135 177.300 -0.021 0.000 1.264 343 P CA -0.346 62.804 63.100 0.083 0.000 0.769 343 P CB 0.573 32.334 31.700 0.102 0.000 0.840 344 Q N 2.676 122.464 119.800 -0.021 0.000 2.348 344 Q HA -0.004 4.335 4.340 -0.002 0.000 0.331 344 Q C 0.898 176.887 176.000 -0.018 0.000 1.099 344 Q CA 1.179 56.961 55.803 -0.035 0.000 1.021 344 Q CB -0.912 27.822 28.738 -0.007 0.000 1.166 344 Q HN 0.879 nan 8.270 nan 0.000 0.393 345 G N 1.322 110.107 108.800 -0.025 0.000 2.175 345 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.244 345 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.244 345 G C 0.352 175.243 174.900 -0.015 0.000 0.982 345 G CA 0.027 45.118 45.100 -0.014 0.000 0.641 345 G HN 1.111 nan 8.290 nan 0.000 0.527 346 G N -0.873 107.912 108.800 -0.026 0.000 2.502 346 G HA2 0.616 4.575 3.960 -0.002 0.000 0.305 346 G HA3 0.616 4.575 3.960 -0.002 0.000 0.305 346 G C 1.084 175.971 174.900 -0.023 0.000 1.190 346 G CA 0.005 45.091 45.100 -0.022 0.000 0.933 346 G HN 0.866 nan 8.290 nan 0.000 0.503 347 L N 1.256 122.474 121.223 -0.009 0.000 2.137 347 L HA -0.057 4.282 4.340 -0.002 0.000 0.213 347 L C 2.535 179.420 176.870 0.025 0.000 1.085 347 L CA 2.858 57.704 54.840 0.010 0.000 0.760 347 L CB -0.647 41.423 42.059 0.017 0.000 0.893 347 L HN 0.605 nan 8.230 nan 0.000 0.434 348 G N -1.442 107.344 108.800 -0.024 0.000 2.404 348 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.214 348 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.214 348 G C 1.559 176.393 174.900 -0.111 0.000 1.189 348 G CA 0.572 45.610 45.100 -0.104 0.000 0.789 348 G HN 0.602 nan 8.290 nan 0.000 0.533 349 A N 0.322 123.070 122.820 -0.119 0.000 2.070 349 A HA 0.034 4.353 4.320 -0.002 0.000 0.220 349 A C 2.080 179.650 177.584 -0.025 0.000 1.159 349 A CA 1.926 53.911 52.037 -0.087 0.000 0.656 349 A CB -0.294 18.658 19.000 -0.081 0.000 0.800 349 A HN 0.511 nan 8.150 nan 0.000 0.453 350 E N -0.137 120.060 120.200 -0.005 0.000 2.076 350 E HA -0.050 4.299 4.350 -0.002 0.000 0.190 350 E C 1.624 178.245 176.600 0.036 0.000 0.979 350 E CA 0.736 57.144 56.400 0.013 0.000 0.807 350 E CB -0.128 29.578 29.700 0.012 0.000 0.761 350 E HN 0.659 nan 8.360 nan 0.000 0.454 351 I N 1.081 121.694 120.570 0.072 0.000 3.001 351 I HA -0.161 4.008 4.170 -0.002 0.000 0.268 351 I C 1.834 178.018 176.117 0.112 0.000 1.267 351 I CA 0.577 61.938 61.300 0.102 0.000 1.472 351 I CB -0.006 38.098 38.000 0.174 0.000 1.089 351 I HN 0.207 nan 8.210 nan 0.000 0.468 352 I N 0.443 121.073 120.570 0.101 0.000 3.228 352 I HA -0.033 4.136 4.170 -0.002 0.000 0.279 352 I C 2.619 178.763 176.117 0.046 0.000 1.221 352 I CA 0.403 61.756 61.300 0.088 0.000 1.458 352 I CB -0.155 37.882 38.000 0.062 0.000 1.105 352 I HN 0.107 nan 8.210 nan 0.000 0.445 353 A N 0.567 123.405 122.820 0.031 0.000 2.014 353 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 353 A C 1.427 179.022 177.584 0.018 0.000 1.163 353 A CA 0.587 52.636 52.037 0.020 0.000 0.652 353 A CB -0.118 18.890 19.000 0.013 0.000 0.808 353 A HN 0.405 nan 8.150 nan 0.000 0.449 354 R N -1.463 119.049 120.500 0.020 0.000 3.193 354 R HA -0.083 4.256 4.340 -0.002 0.000 0.265 354 R C -2.571 173.733 176.300 0.007 0.000 1.067 354 R CA 0.583 56.690 56.100 0.011 0.000 0.707 354 R CB -2.617 27.687 30.300 0.007 0.000 1.251 354 R HN 0.501 nan 8.270 nan 0.000 0.401 355 P HA 0.165 nan 4.420 nan 0.000 0.272 355 P C -1.763 175.538 177.300 0.002 0.000 1.230 355 P CA -1.036 62.067 63.100 0.005 0.000 0.788 355 P CB 0.669 32.372 31.700 0.006 0.000 0.949 356 P HA -0.083 nan 4.420 nan 0.000 0.218 356 P C 0.415 177.715 177.300 -0.001 0.000 1.148 356 P CA 1.473 64.573 63.100 -0.000 0.000 0.822 356 P CB 0.213 31.914 31.700 0.001 0.000 0.784 357 A N -1.315 121.504 122.820 -0.001 0.000 2.524 357 A HA 0.674 4.993 4.320 -0.002 0.000 0.286 357 A C -1.349 176.234 177.584 -0.001 0.000 1.203 357 A CA -0.513 51.523 52.037 -0.002 0.000 0.736 357 A CB 1.855 20.854 19.000 -0.002 0.000 1.322 357 A HN -0.144 nan 8.150 nan 0.000 0.424 358 V N 0.190 120.101 119.914 -0.004 0.000 2.851 358 V HA 0.510 4.629 4.120 -0.002 0.000 0.307 358 V C -0.326 175.762 176.094 -0.009 0.000 1.129 358 V CA -0.619 61.679 62.300 -0.003 0.000 0.932 358 V CB 1.891 33.714 31.823 -0.001 0.000 1.024 358 V HN 0.925 nan 8.190 nan 0.000 0.426 359 R N 3.963 124.459 120.500 -0.008 0.000 2.202 359 R HA 0.739 5.077 4.340 -0.002 0.000 0.334 359 R C -1.371 174.919 176.300 -0.018 0.000 1.036 359 R CA -0.241 55.852 56.100 -0.012 0.000 0.878 359 R CB 0.532 30.827 30.300 -0.008 0.000 1.067 359 R HN 0.736 nan 8.270 nan 0.000 0.457 360 I N 6.109 126.662 120.570 -0.029 0.000 2.512 360 I HA 0.173 4.342 4.170 -0.002 0.000 0.287 360 I C -0.072 176.018 176.117 -0.045 0.000 1.069 360 I CA -0.872 60.403 61.300 -0.042 0.000 1.056 360 I CB 1.934 39.899 38.000 -0.059 0.000 1.229 360 I HN 0.707 nan 8.210 nan 0.000 0.429 361 L N 6.227 127.427 121.223 -0.040 0.000 3.632 361 L HA -0.200 4.138 4.340 -0.002 0.000 0.510 361 L C 1.002 177.868 176.870 -0.007 0.000 1.299 361 L CA 0.654 55.480 54.840 -0.023 0.000 0.829 361 L CB -1.439 40.609 42.059 -0.018 0.000 1.559 361 L HN 1.156 nan 8.230 nan 0.000 0.857 362 G N 0.924 109.719 108.800 -0.007 0.000 2.395 362 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.292 362 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.292 362 G C 0.033 174.933 174.900 -0.000 0.000 0.953 362 G CA 1.142 46.241 45.100 -0.002 0.000 1.207 362 G HN 0.757 nan 8.290 nan 0.000 0.503 363 E N -0.930 119.266 120.200 -0.006 0.000 2.478 363 E HA 0.325 4.674 4.350 -0.002 0.000 0.293 363 E C -1.020 175.573 176.600 -0.011 0.000 1.011 363 E CA -0.802 55.595 56.400 -0.005 0.000 0.834 363 E CB 1.001 30.699 29.700 -0.003 0.000 1.226 363 E HN 0.122 nan 8.360 nan 0.000 0.419 364 E N 1.616 121.812 120.200 -0.005 0.000 2.289 364 E HA 0.389 4.738 4.350 -0.002 0.000 0.278 364 E C -1.446 175.149 176.600 -0.008 0.000 1.032 364 E CA -0.223 56.173 56.400 -0.006 0.000 0.854 364 E CB 1.708 31.407 29.700 -0.002 0.000 1.046 364 E HN 0.228 nan 8.360 nan 0.000 0.409 365 V N 6.196 126.103 119.914 -0.013 0.000 2.638 365 V HA 0.545 4.664 4.120 -0.002 0.000 0.306 365 V C -2.582 173.506 176.094 -0.009 0.000 1.052 365 V CA -2.650 59.642 62.300 -0.014 0.000 0.885 365 V CB 2.157 33.960 31.823 -0.033 0.000 0.999 365 V HN 0.633 nan 8.190 nan 0.000 0.424 366 P HA 0.167 nan 4.420 nan 0.000 0.267 366 P C -0.811 176.485 177.300 -0.007 0.000 1.205 366 P CA -0.069 63.029 63.100 -0.003 0.000 0.765 366 P CB 0.469 32.170 31.700 0.001 0.000 0.828 367 L N 5.110 126.328 121.223 -0.008 0.000 2.475 367 L HA 0.261 4.600 4.340 -0.002 0.000 0.253 367 L C 0.741 177.601 176.870 -0.017 0.000 1.137 367 L CA 0.428 55.260 54.840 -0.014 0.000 1.058 367 L CB -0.572 41.480 42.059 -0.011 0.000 1.382 367 L HN 0.232 nan 8.230 nan 0.000 0.416 368 R N 2.230 122.719 120.500 -0.017 0.000 2.397 368 R HA 0.446 4.785 4.340 -0.002 0.000 0.241 368 R C 0.466 176.750 176.300 -0.027 0.000 0.914 368 R CA 0.183 56.273 56.100 -0.018 0.000 1.071 368 R CB 0.538 30.832 30.300 -0.009 0.000 1.116 368 R HN 0.570 nan 8.270 nan 0.000 0.524 369 A N 1.879 124.677 122.820 -0.036 0.000 2.328 369 A HA 0.289 4.607 4.320 -0.002 0.000 0.284 369 A C 0.349 177.878 177.584 -0.092 0.000 1.160 369 A CA -0.498 51.509 52.037 -0.051 0.000 0.818 369 A CB 0.487 19.458 19.000 -0.048 0.000 1.087 369 A HN 0.286 nan 8.150 nan 0.000 0.504 370 S N 1.940 117.575 115.700 -0.108 0.000 2.546 370 S HA 0.302 4.771 4.470 -0.002 0.000 0.290 370 S C -0.015 174.333 174.600 -0.420 0.000 1.262 370 S CA -0.513 57.550 58.200 -0.229 0.000 1.083 370 S CB 0.184 63.290 63.200 -0.156 0.000 0.859 370 S HN 0.625 nan 8.310 nan 0.000 0.495 371 V N 5.517 125.170 119.914 -0.434 0.000 2.439 371 V HA 0.382 4.501 4.120 -0.002 0.000 0.282 371 V C 0.002 175.792 176.094 -0.507 0.000 1.039 371 V CA -0.451 61.622 62.300 -0.378 0.000 0.913 371 V CB 0.615 32.354 31.823 -0.141 0.000 0.983 371 V HN 0.891 nan 8.190 nan 0.000 0.460 372 H N 2.176 121.225 119.070 -0.034 0.000 2.717 372 H HA 0.555 5.110 4.556 -0.002 0.000 0.366 372 H C -0.740 174.654 175.328 0.110 0.000 1.132 372 H CA -0.556 55.509 56.048 0.028 0.000 1.180 372 H CB 2.406 32.170 29.762 0.003 0.000 1.678 372 H HN 0.510 nan 8.280 nan 0.000 0.537 373 T N 3.759 118.481 114.554 0.280 0.000 2.965 373 T HA 0.306 4.655 4.350 -0.002 0.000 0.306 373 T C 0.109 174.903 174.700 0.157 0.000 0.991 373 T CA -0.639 61.638 62.100 0.294 0.000 1.001 373 T CB 0.472 69.531 68.868 0.317 0.000 0.984 373 T HN 0.257 nan 8.240 nan 0.000 0.446 374 L N 2.939 124.206 121.223 0.072 0.000 2.259 374 L HA 0.473 4.812 4.340 -0.002 0.000 0.288 374 L C 1.356 178.081 176.870 -0.241 0.000 1.051 374 L CA -0.623 54.184 54.840 -0.055 0.000 0.824 374 L CB 0.860 42.810 42.059 -0.181 0.000 1.206 374 L HN 0.797 nan 8.230 nan 0.000 0.429 375 G N 1.679 110.298 108.800 -0.301 0.000 3.530 375 G HA2 0.290 4.248 3.960 -0.002 0.000 0.269 375 G HA3 0.290 4.248 3.960 -0.002 0.000 0.269 375 G C 0.847 175.498 174.900 -0.416 0.000 1.314 375 G CA 0.384 45.054 45.100 -0.715 0.000 1.441 375 G HN 0.849 nan 8.290 nan 0.000 0.595 376 G N -0.560 108.099 108.800 -0.235 0.000 2.801 376 G HA2 0.183 4.141 3.960 -0.002 0.000 0.213 376 G HA3 0.183 4.141 3.960 -0.002 0.000 0.213 376 G C 0.545 175.454 174.900 0.015 0.000 1.052 376 G CA -0.135 44.934 45.100 -0.052 0.000 0.868 376 G HN 0.261 nan 8.290 nan 0.000 0.589 377 F N 1.488 121.332 119.950 -0.177 0.000 2.645 377 F HA 0.434 4.960 4.527 -0.002 0.000 0.300 377 F C 0.386 176.260 175.800 0.124 0.000 1.115 377 F CA -1.388 56.624 58.000 0.020 0.000 1.355 377 F CB -0.364 38.630 39.000 -0.009 0.000 1.026 377 F HN 0.057 nan 8.300 nan 0.000 0.536 378 Y N -0.327 119.949 120.300 -0.041 0.000 2.359 378 Y HA 0.165 4.714 4.550 -0.002 0.000 0.330 378 Y C 1.761 177.494 175.900 -0.279 0.000 1.143 378 Y CA -0.503 57.496 58.100 -0.169 0.000 1.318 378 Y CB 1.077 39.303 38.460 -0.389 0.000 1.234 378 Y HN 0.186 nan 8.280 nan 0.000 0.522 379 G N 3.230 112.051 108.800 0.035 0.000 2.491 379 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.218 379 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.218 379 G C 0.474 175.274 174.900 -0.166 0.000 1.180 379 G CA 0.548 45.594 45.100 -0.090 0.000 0.774 379 G HN 0.612 nan 8.290 nan 0.000 0.562 380 H N 0.088 119.196 119.070 0.063 0.000 2.509 380 H HA 0.537 5.092 4.556 -0.002 0.000 0.359 380 H C 0.440 175.765 175.328 -0.005 0.000 1.253 380 H CA -0.368 55.689 56.048 0.015 0.000 1.373 380 H CB 0.948 30.802 29.762 0.153 0.000 1.555 380 H HN 0.267 nan 8.280 nan 0.000 0.586 381 A N 0.823 123.709 122.820 0.109 0.000 2.440 381 A HA 0.375 4.693 4.320 -0.002 0.000 0.251 381 A C 0.988 178.639 177.584 0.112 0.000 1.089 381 A CA 0.196 52.278 52.037 0.073 0.000 0.779 381 A CB -0.217 18.762 19.000 -0.035 0.000 1.022 381 A HN 0.762 nan 8.150 nan 0.000 0.492 382 G N 0.031 108.904 108.800 0.122 0.000 2.636 382 G HA2 0.295 4.253 3.960 -0.002 0.000 0.246 382 G HA3 0.295 4.253 3.960 -0.002 0.000 0.246 382 G C 0.730 175.629 174.900 -0.002 0.000 1.216 382 G CA 0.354 45.405 45.100 -0.081 0.000 0.854 382 G HN 0.992 nan 8.290 nan 0.000 0.572 383 Q N -0.040 119.756 119.800 -0.007 0.000 2.152 383 Q HA -0.219 4.120 4.340 -0.002 0.000 0.206 383 Q C 1.804 177.825 176.000 0.037 0.000 0.985 383 Q CA 2.287 58.108 55.803 0.030 0.000 0.863 383 Q CB -0.187 28.570 28.738 0.032 0.000 0.904 383 Q HN 0.709 nan 8.270 nan 0.000 0.422 384 D N -0.066 120.353 120.400 0.033 0.000 2.219 384 D HA -0.196 4.443 4.640 -0.002 0.000 0.205 384 D C 1.237 177.570 176.300 0.055 0.000 0.970 384 D CA 1.384 55.410 54.000 0.043 0.000 0.851 384 D CB -0.320 40.505 40.800 0.043 0.000 0.943 384 D HN 0.549 nan 8.370 nan 0.000 0.488 385 E N -0.281 119.954 120.200 0.058 0.000 2.076 385 E HA -0.029 4.319 4.350 -0.002 0.000 0.190 385 E C 2.087 178.746 176.600 0.098 0.000 0.979 385 E CA 0.230 56.674 56.400 0.072 0.000 0.807 385 E CB -0.011 29.725 29.700 0.060 0.000 0.761 385 E HN 0.122 nan 8.360 nan 0.000 0.454 386 L N 0.838 122.106 121.223 0.074 0.000 2.042 386 L HA -0.205 4.133 4.340 -0.002 0.000 0.210 386 L C 2.260 179.216 176.870 0.143 0.000 1.076 386 L CA 1.467 56.367 54.840 0.100 0.000 0.749 386 L CB -0.667 41.423 42.059 0.051 0.000 0.893 386 L HN 0.148 nan 8.230 nan 0.000 0.432 387 L N -0.840 120.440 121.223 0.095 0.000 2.187 387 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 387 L C 2.048 178.967 176.870 0.082 0.000 1.100 387 L CA 0.971 55.858 54.840 0.078 0.000 0.765 387 L CB -0.609 41.483 42.059 0.055 0.000 0.904 387 L HN 0.309 nan 8.230 nan 0.000 0.437 388 D N -1.246 119.214 120.400 0.100 0.000 2.144 388 D HA -0.165 4.474 4.640 -0.002 0.000 0.207 388 D C 1.697 178.063 176.300 0.110 0.000 0.970 388 D CA 0.743 54.796 54.000 0.088 0.000 0.853 388 D CB -0.252 40.601 40.800 0.088 0.000 1.007 388 D HN 0.284 nan 8.370 nan 0.000 0.469 389 W N 1.492 122.769 121.300 -0.039 0.000 2.317 389 W HA -0.180 4.480 4.660 -0.000 0.000 0.318 389 W C 1.752 178.226 176.519 -0.075 0.000 1.227 389 W CA 1.061 58.364 57.345 -0.070 0.000 1.269 389 W CB -0.232 29.176 29.460 -0.087 0.000 1.155 389 W HN -0.094 nan 8.180 nan 0.000 0.484 390 L N 0.738 122.079 121.223 0.197 0.000 2.362 390 L HA -0.080 4.259 4.340 -0.002 0.000 0.219 390 L C 1.366 178.215 176.870 -0.035 0.000 1.134 390 L CA 1.297 56.173 54.840 0.060 0.000 0.807 390 L CB -2.130 40.013 42.059 0.140 0.000 0.927 390 L HN 0.167 nan 8.230 nan 0.000 0.447 391 Q N 0.129 119.914 119.800 -0.025 0.000 2.304 391 Q HA 0.115 4.454 4.340 -0.002 0.000 0.315 391 Q C 1.191 177.148 176.000 -0.071 0.000 1.075 391 Q CA 1.188 56.969 55.803 -0.035 0.000 0.988 391 Q CB 0.359 29.084 28.738 -0.023 0.000 1.146 391 Q HN 0.528 nan 8.270 nan 0.000 0.383 392 G N 3.352 112.121 108.800 -0.051 0.000 2.241 392 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.244 392 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.244 392 G C -0.328 174.536 174.900 -0.061 0.000 0.998 392 G CA 0.088 45.153 45.100 -0.058 0.000 0.621 392 G HN 0.631 nan 8.290 nan 0.000 0.519 393 E N 1.661 121.820 120.200 -0.068 0.000 2.257 393 E HA 0.259 4.608 4.350 -0.002 0.000 0.278 393 E C -0.908 175.673 176.600 -0.031 0.000 1.049 393 E CA -1.244 55.120 56.400 -0.060 0.000 0.876 393 E CB 1.591 31.247 29.700 -0.073 0.000 1.035 393 E HN 0.324 nan 8.360 nan 0.000 0.419 394 P HA -0.129 nan 4.420 nan 0.000 0.220 394 P C 0.220 177.515 177.300 -0.008 0.000 1.148 394 P CA 1.030 64.121 63.100 -0.016 0.000 0.803 394 P CB 0.798 32.488 31.700 -0.016 0.000 0.782 395 R N -0.853 119.644 120.500 -0.006 0.000 2.548 395 R HA 0.529 4.867 4.340 -0.002 0.000 0.280 395 R C -1.957 174.349 176.300 0.011 0.000 1.061 395 R CA -0.556 55.544 56.100 0.001 0.000 0.915 395 R CB 2.361 32.660 30.300 -0.001 0.000 1.210 395 R HN -0.262 nan 8.270 nan 0.000 0.442 396 V N 4.358 124.283 119.914 0.018 0.000 2.577 396 V HA 0.444 4.563 4.120 -0.002 0.000 0.303 396 V C -0.759 175.352 176.094 0.028 0.000 1.042 396 V CA -0.792 61.529 62.300 0.036 0.000 0.872 396 V CB 2.164 34.018 31.823 0.052 0.000 0.998 396 V HN 0.479 nan 8.190 nan 0.000 0.423 397 V N 6.015 125.947 119.914 0.029 0.000 2.384 397 V HA 0.476 4.595 4.120 -0.002 0.000 0.287 397 V C -0.247 175.859 176.094 0.020 0.000 1.020 397 V CA -0.581 61.721 62.300 0.004 0.000 0.850 397 V CB 1.455 33.260 31.823 -0.029 0.000 0.987 397 V HN 0.579 nan 8.190 nan 0.000 0.436 398 L N 5.986 127.218 121.223 0.015 0.000 2.439 398 L HA 0.788 5.127 4.340 -0.002 0.000 0.261 398 L C 0.176 177.057 176.870 0.018 0.000 1.153 398 L CA 0.358 55.217 54.840 0.031 0.000 0.808 398 L CB 1.582 43.657 42.059 0.027 0.000 1.126 398 L HN 0.667 nan 8.230 nan 0.000 0.460 399 V N -2.294 117.656 119.914 0.060 0.000 3.258 399 V HA 0.457 4.576 4.120 -0.002 0.000 0.298 399 V C -0.548 175.654 176.094 0.181 0.000 1.489 399 V CA -1.073 61.278 62.300 0.085 0.000 1.062 399 V CB 1.336 33.201 31.823 0.069 0.000 1.116 399 V HN 0.868 nan 8.190 nan 0.000 0.464 400 H N 0.328 119.432 119.070 0.056 0.000 2.939 400 H HA 0.060 4.615 4.556 -0.002 0.000 0.313 400 H C -0.229 175.064 175.328 -0.058 0.000 0.949 400 H CA 1.808 57.870 56.048 0.024 0.000 1.000 400 H CB -0.880 28.923 29.762 0.067 0.000 1.600 400 H HN 2.565 nan 8.280 nan 0.000 0.344 401 G N 3.373 112.100 108.800 -0.123 0.000 2.368 401 G HA2 0.158 4.116 3.960 -0.002 0.000 0.303 401 G HA3 0.158 4.116 3.960 -0.002 0.000 0.303 401 G C -1.117 173.713 174.900 -0.117 0.000 1.590 401 G CA -0.530 44.487 45.100 -0.139 0.000 0.938 401 G HN 0.349 nan 8.290 nan 0.000 0.675 402 E N 0.948 121.063 120.200 -0.142 0.000 2.406 402 E HA 0.068 4.417 4.350 -0.002 0.000 0.258 402 E C 1.245 177.807 176.600 -0.063 0.000 1.043 402 E CA 0.376 56.719 56.400 -0.096 0.000 0.929 402 E CB 1.531 31.171 29.700 -0.100 0.000 0.969 402 E HN 0.685 nan 8.360 nan 0.000 0.462 403 E N 3.467 123.642 120.200 -0.042 0.000 2.240 403 E HA -0.405 3.944 4.350 -0.002 0.000 0.236 403 E C 1.082 177.668 176.600 -0.024 0.000 1.085 403 E CA 2.452 58.836 56.400 -0.027 0.000 0.979 403 E CB 0.138 29.826 29.700 -0.021 0.000 0.845 403 E HN 0.516 nan 8.360 nan 0.000 0.483 404 E N 0.554 120.740 120.200 -0.023 0.000 2.086 404 E HA -0.237 4.111 4.350 -0.002 0.000 0.200 404 E C 2.035 178.625 176.600 -0.017 0.000 1.012 404 E CA 1.806 58.196 56.400 -0.016 0.000 0.812 404 E CB -0.130 29.563 29.700 -0.012 0.000 0.743 404 E HN 0.242 nan 8.360 nan 0.000 0.453 405 K N 0.102 120.482 120.400 -0.033 0.000 2.032 405 K HA -0.128 4.190 4.320 -0.002 0.000 0.209 405 K C 2.122 178.709 176.600 -0.022 0.000 1.048 405 K CA 0.924 57.189 56.287 -0.037 0.000 0.927 405 K CB -0.529 31.921 32.500 -0.083 0.000 0.712 405 K HN 0.126 nan 8.250 nan 0.000 0.441 406 L N 1.076 122.286 121.223 -0.022 0.000 2.017 406 L HA -0.152 4.186 4.340 -0.002 0.000 0.208 406 L C 2.383 179.253 176.870 -0.000 0.000 1.073 406 L CA 1.257 56.093 54.840 -0.007 0.000 0.745 406 L CB -0.922 41.133 42.059 -0.006 0.000 0.894 406 L HN 0.102 nan 8.230 nan 0.000 0.432 407 L N -0.614 120.607 121.223 -0.003 0.000 2.079 407 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 407 L C 2.646 179.519 176.870 0.005 0.000 1.081 407 L CA 2.067 56.908 54.840 0.001 0.000 0.752 407 L CB -1.593 40.465 42.059 -0.001 0.000 0.896 407 L HN 0.330 nan 8.230 nan 0.000 0.433 408 A N -0.438 122.384 122.820 0.005 0.000 1.851 408 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 408 A C 2.378 179.971 177.584 0.015 0.000 1.195 408 A CA 1.785 53.828 52.037 0.010 0.000 0.622 408 A CB -0.879 18.128 19.000 0.010 0.000 0.831 408 A HN 0.393 nan 8.150 nan 0.000 0.444 409 L N -0.639 120.593 121.223 0.016 0.000 2.012 409 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 409 L C 2.627 179.510 176.870 0.023 0.000 1.073 409 L CA 1.720 56.574 54.840 0.023 0.000 0.748 409 L CB -0.875 41.199 42.059 0.026 0.000 0.891 409 L HN 0.494 nan 8.230 nan 0.000 0.431 410 G N -0.336 108.474 108.800 0.018 0.000 2.469 410 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.219 410 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.219 410 G C 1.650 176.558 174.900 0.015 0.000 1.150 410 G CA 1.106 46.216 45.100 0.016 0.000 0.763 410 G HN 0.363 nan 8.290 nan 0.000 0.561 411 K N -0.129 120.279 120.400 0.013 0.000 2.032 411 K HA 0.001 4.319 4.320 -0.002 0.000 0.209 411 K C 2.564 179.173 176.600 0.015 0.000 1.048 411 K CA 1.069 57.364 56.287 0.012 0.000 0.927 411 K CB -0.274 32.233 32.500 0.012 0.000 0.712 411 K HN 0.356 nan 8.250 nan 0.000 0.441 412 L N 0.789 122.023 121.223 0.018 0.000 2.027 412 L HA -0.187 4.151 4.340 -0.002 0.000 0.206 412 L C 2.395 179.277 176.870 0.020 0.000 1.074 412 L CA 1.018 55.870 54.840 0.020 0.000 0.745 412 L CB -0.364 41.709 42.059 0.024 0.000 0.898 412 L HN 0.245 nan 8.230 nan 0.000 0.433 413 L N -0.617 120.619 121.223 0.023 0.000 2.131 413 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 413 L C 2.823 179.703 176.870 0.016 0.000 1.092 413 L CA 0.922 55.776 54.840 0.023 0.000 0.759 413 L CB -0.802 41.275 42.059 0.030 0.000 0.903 413 L HN 0.248 nan 8.230 nan 0.000 0.435 414 A N 0.731 123.560 122.820 0.014 0.000 1.828 414 A HA -0.196 4.123 4.320 -0.002 0.000 0.215 414 A C 2.228 179.817 177.584 0.009 0.000 1.203 414 A CA 1.512 53.555 52.037 0.010 0.000 0.614 414 A CB -0.961 18.044 19.000 0.009 0.000 0.844 414 A HN 0.301 nan 8.150 nan 0.000 0.445 415 L N -0.996 120.233 121.223 0.010 0.000 2.089 415 L HA -0.250 4.089 4.340 -0.002 0.000 0.213 415 L C 2.745 179.620 176.870 0.008 0.000 1.079 415 L CA 1.908 56.754 54.840 0.009 0.000 0.758 415 L CB -0.405 41.660 42.059 0.010 0.000 0.891 415 L HN 0.448 nan 8.230 nan 0.000 0.433 416 R N 0.141 120.647 120.500 0.010 0.000 2.357 416 R HA -0.065 4.273 4.340 -0.002 0.000 0.202 416 R C 1.038 177.341 176.300 0.005 0.000 1.047 416 R CA 0.725 56.830 56.100 0.008 0.000 1.034 416 R CB -0.077 30.229 30.300 0.011 0.000 0.875 416 R HN 0.484 nan 8.270 nan 0.000 0.473 417 G N 0.289 109.092 108.800 0.004 0.000 2.130 417 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.216 417 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.216 417 G C -0.554 174.346 174.900 0.001 0.000 0.999 417 G CA -0.169 44.932 45.100 0.002 0.000 0.686 417 G HN 0.427 nan 8.290 nan 0.000 0.515 418 Q N -0.081 119.721 119.800 0.003 0.000 2.322 418 Q HA 0.451 4.790 4.340 -0.002 0.000 0.265 418 Q C -0.107 175.896 176.000 0.004 0.000 0.985 418 Q CA -0.679 55.126 55.803 0.003 0.000 0.849 418 Q CB 1.961 30.703 28.738 0.006 0.000 1.274 418 Q HN 0.430 nan 8.270 nan 0.000 0.449 419 E N 2.492 122.693 120.200 0.002 0.000 2.341 419 E HA 0.088 4.436 4.350 -0.002 0.000 0.256 419 E C -1.067 175.536 176.600 0.004 0.000 1.125 419 E CA -0.095 56.306 56.400 0.001 0.000 0.939 419 E CB 0.544 30.242 29.700 -0.002 0.000 0.991 419 E HN 0.282 nan 8.360 nan 0.000 0.458 420 V N 3.746 123.663 119.914 0.005 0.000 2.975 420 V HA 0.725 4.843 4.120 -0.002 0.000 0.318 420 V C -0.714 175.381 176.094 0.002 0.000 1.077 420 V CA 0.215 62.519 62.300 0.007 0.000 1.000 420 V CB 2.092 33.922 31.823 0.012 0.000 1.066 420 V HN 0.885 nan 8.190 nan 0.000 0.452 421 S N 3.725 119.426 115.700 0.001 0.000 2.645 421 S HA 0.557 5.026 4.470 -0.002 0.000 0.268 421 S C -1.931 172.663 174.600 -0.009 0.000 1.110 421 S CA -0.796 57.400 58.200 -0.007 0.000 0.823 421 S CB 1.045 64.237 63.200 -0.014 0.000 1.091 421 S HN 0.609 nan 8.310 nan 0.000 0.466 422 L N 1.958 123.172 121.223 -0.015 0.000 2.318 422 L HA 0.769 5.108 4.340 -0.002 0.000 0.277 422 L C 0.770 177.619 176.870 -0.034 0.000 1.008 422 L CA -0.251 54.578 54.840 -0.018 0.000 0.846 422 L CB 0.860 42.913 42.059 -0.010 0.000 1.220 422 L HN 1.111 nan 8.230 nan 0.000 0.423 423 A N 4.369 127.154 122.820 -0.058 0.000 2.624 423 A HA 0.144 4.463 4.320 -0.002 0.000 0.231 423 A C 0.462 178.003 177.584 -0.072 0.000 1.034 423 A CA 0.516 52.494 52.037 -0.099 0.000 0.754 423 A CB -0.029 18.868 19.000 -0.172 0.000 0.953 423 A HN 0.704 nan 8.150 nan 0.000 0.509 424 R N 0.782 121.233 120.500 -0.082 0.000 2.562 424 R HA 0.375 4.714 4.340 -0.002 0.000 0.298 424 R C -0.538 175.734 176.300 -0.047 0.000 0.961 424 R CA -0.666 55.417 56.100 -0.027 0.000 0.881 424 R CB 1.381 31.670 30.300 -0.018 0.000 1.159 424 R HN 0.721 nan 8.270 nan 0.000 0.450 425 F N 1.621 121.521 119.950 -0.084 0.000 2.629 425 F HA 0.012 4.538 4.527 -0.002 0.000 0.377 425 F C 1.444 177.164 175.800 -0.134 0.000 1.101 425 F CA 2.245 60.195 58.000 -0.083 0.000 1.301 425 F CB 0.562 39.572 39.000 0.017 0.000 1.062 425 F HN 0.891 nan 8.300 nan 0.000 0.583 426 G N 3.576 111.709 108.800 -1.112 0.000 2.270 426 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.268 426 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.268 426 G C 0.259 174.901 174.900 -0.429 0.000 0.982 426 G CA 0.471 45.117 45.100 -0.757 0.000 0.628 426 G HN 0.686 nan 8.290 nan 0.000 0.544 427 E N 1.417 121.415 120.200 -0.336 0.000 2.001 427 E HA 0.468 4.816 4.350 -0.002 0.000 0.279 427 E C 1.086 177.547 176.600 -0.233 0.000 1.045 427 E CA -0.029 56.247 56.400 -0.207 0.000 0.833 427 E CB 0.604 30.232 29.700 -0.120 0.000 1.077 427 E HN 0.414 nan 8.360 nan 0.000 0.397 428 G N 1.818 110.503 108.800 -0.191 0.000 2.554 428 G HA2 0.213 4.172 3.960 -0.002 0.000 0.238 428 G HA3 0.213 4.172 3.960 -0.002 0.000 0.238 428 G C -0.259 174.569 174.900 -0.119 0.000 1.259 428 G CA -0.299 44.704 45.100 -0.162 0.000 0.843 428 G HN 0.343 nan 8.290 nan 0.000 0.582 429 V N 4.781 124.629 119.914 -0.110 0.000 2.482 429 V HA 0.322 4.441 4.120 -0.002 0.000 0.295 429 V C -1.866 174.194 176.094 -0.057 0.000 1.026 429 V CA -1.360 60.892 62.300 -0.080 0.000 0.856 429 V CB 2.084 33.854 31.823 -0.088 0.000 1.001 429 V HN 0.752 nan 8.190 nan 0.000 0.424 430 P HA 0.152 nan 4.420 nan 0.000 0.267 430 P C -0.341 176.947 177.300 -0.021 0.000 1.200 430 P CA 0.343 63.427 63.100 -0.027 0.000 0.772 430 P CB 1.512 33.199 31.700 -0.022 0.000 0.855 431 V N 0.000 119.906 119.914 -0.013 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 -0.004 0.000 1.235 431 V CB 0.000 31.826 31.823 0.005 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556