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 3iel_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 VHTLGGFSGH 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 2.607 123.093 120.500 -0.023 0.000 2.837 2 R HA 0.801 5.140 4.340 -0.002 0.000 0.271 2 R C -1.538 174.733 176.300 -0.048 0.000 0.993 2 R CA -0.683 55.397 56.100 -0.035 0.000 0.931 2 R CB 2.532 32.810 30.300 -0.036 0.000 1.206 2 R HN 0.611 nan 8.270 nan 0.000 0.474 3 I N 1.643 122.173 120.570 -0.066 0.000 2.439 3 I HA 0.333 4.502 4.170 -0.002 0.000 0.283 3 I C -1.399 174.642 176.117 -0.126 0.000 1.023 3 I CA -0.584 60.662 61.300 -0.089 0.000 1.100 3 I CB 1.733 39.677 38.000 -0.094 0.000 1.238 3 I HN 0.316 nan 8.210 nan 0.000 0.445 4 V N 9.989 129.813 119.914 -0.149 0.000 2.348 4 V HA 0.426 4.544 4.120 -0.002 0.000 0.270 4 V C -2.149 173.701 176.094 -0.407 0.000 1.037 4 V CA -1.629 60.490 62.300 -0.302 0.000 0.872 4 V CB 0.654 32.275 31.823 -0.336 0.000 1.002 4 V HN 0.619 nan 8.190 nan 0.000 0.464 5 P HA 0.208 nan 4.420 nan 0.000 0.268 5 P C -0.419 176.471 177.300 -0.683 0.000 1.204 5 P CA 0.218 63.201 63.100 -0.195 0.000 0.768 5 P CB 0.252 31.889 31.700 -0.105 0.000 0.842 6 F N 2.100 121.862 119.950 -0.312 0.000 2.815 6 F HA 0.495 5.021 4.527 -0.002 0.000 0.323 6 F C 0.947 176.702 175.800 -0.076 0.000 1.151 6 F CA 0.142 57.853 58.000 -0.481 0.000 1.191 6 F CB 0.723 39.591 39.000 -0.220 0.000 1.069 6 F HN 0.427 nan 8.300 nan 0.000 0.514 7 G N -1.344 107.542 108.800 0.143 0.000 2.328 7 G HA2 0.489 4.447 3.960 -0.002 0.000 0.295 7 G HA3 0.489 4.447 3.960 -0.002 0.000 0.295 7 G C -0.000 175.030 174.900 0.218 0.000 1.413 7 G CA -0.039 45.240 45.100 0.300 0.000 0.817 7 G HN 0.642 nan 8.290 nan 0.000 0.546 8 A N -1.954 121.002 122.820 0.226 0.000 2.774 8 A HA 0.206 4.525 4.320 -0.002 0.000 0.290 8 A C 1.169 178.872 177.584 0.199 0.000 1.484 8 A CA 1.879 54.017 52.037 0.168 0.000 0.863 8 A CB -1.567 17.543 19.000 0.184 0.000 0.989 8 A HN 2.590 nan 8.150 nan 0.000 0.554 9 A N -0.495 122.460 122.820 0.225 0.000 2.343 9 A HA 0.625 4.944 4.320 -0.002 0.000 0.305 9 A C 1.168 178.821 177.584 0.115 0.000 1.308 9 A CA 0.401 52.541 52.037 0.173 0.000 0.949 9 A CB -0.164 18.965 19.000 0.214 0.000 1.148 9 A HN 1.286 nan 8.150 nan 0.000 0.545 10 R N 0.077 120.622 120.500 0.075 0.000 3.770 10 R HA -0.217 4.122 4.340 -0.002 0.000 0.305 10 R C -0.110 176.202 176.300 0.021 0.000 1.184 10 R CA 1.782 57.906 56.100 0.039 0.000 0.823 10 R CB -2.023 28.296 30.300 0.032 0.000 1.285 10 R HN 1.015 nan 8.270 nan 0.000 0.499 11 E N -2.148 118.066 120.200 0.023 0.000 2.437 11 E HA 0.363 4.711 4.350 -0.002 0.000 0.280 11 E C 0.527 177.074 176.600 -0.089 0.000 1.044 11 E CA -0.496 55.895 56.400 -0.014 0.000 0.826 11 E CB 1.048 30.766 29.700 0.029 0.000 1.358 11 E HN -0.033 nan 8.360 nan 0.000 0.459 12 V N -1.863 117.943 119.914 -0.181 0.000 2.599 12 V HA 0.051 4.170 4.120 -0.002 0.000 0.245 12 V C 1.024 176.855 176.094 -0.438 0.000 1.046 12 V CA 1.642 63.661 62.300 -0.467 0.000 1.065 12 V CB -0.617 30.967 31.823 -0.399 0.000 0.703 12 V HN 0.791 nan 8.190 nan 0.000 0.464 13 T N -2.900 111.575 114.554 -0.132 0.000 2.862 13 T HA 0.625 4.973 4.350 -0.002 0.000 0.276 13 T C 1.249 175.915 174.700 -0.056 0.000 0.974 13 T CA 0.403 62.465 62.100 -0.063 0.000 0.966 13 T CB 0.920 69.829 68.868 0.068 0.000 1.072 13 T HN 1.716 nan 8.240 nan 0.000 0.538 14 G N 0.175 108.770 108.800 -0.343 0.000 2.199 14 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 14 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 14 G C 0.352 174.976 174.900 -0.460 0.000 0.982 14 G CA 0.082 44.689 45.100 -0.822 0.000 0.632 14 G HN 1.214 nan 8.290 nan 0.000 0.529 15 S N 0.615 116.120 115.700 -0.325 0.000 3.799 15 S HA 0.328 4.796 4.470 -0.002 0.000 0.454 15 S C 0.539 174.928 174.600 -0.351 0.000 1.130 15 S CA 1.324 59.346 58.200 -0.297 0.000 0.966 15 S CB 0.093 63.077 63.200 -0.360 0.000 0.680 15 S HN 2.089 nan 8.310 nan 0.000 0.496 16 A N 4.886 127.325 122.820 -0.635 0.000 2.508 16 A HA 0.505 4.823 4.320 -0.002 0.000 0.297 16 A C -1.133 176.016 177.584 -0.724 0.000 1.036 16 A CA -0.793 50.955 52.037 -0.482 0.000 0.957 16 A CB 0.877 19.777 19.000 -0.166 0.000 1.428 16 A HN 0.773 nan 8.150 nan 0.000 0.393 17 H N 2.247 121.204 119.070 -0.188 0.000 2.609 17 H HA 0.506 5.061 4.556 -0.002 0.000 0.344 17 H C -1.173 174.011 175.328 -0.240 0.000 1.040 17 H CA -0.699 55.210 56.048 -0.231 0.000 1.216 17 H CB 2.017 31.544 29.762 -0.392 0.000 1.529 17 H HN 0.577 nan 8.280 nan 0.000 0.519 18 L N 4.224 125.386 121.223 -0.101 0.000 2.265 18 L HA 0.239 4.577 4.340 -0.002 0.000 0.288 18 L C -0.870 175.929 176.870 -0.120 0.000 1.058 18 L CA -0.660 54.059 54.840 -0.202 0.000 0.809 18 L CB 0.613 42.493 42.059 -0.297 0.000 1.179 18 L HN 0.421 nan 8.230 nan 0.000 0.429 19 L N 6.653 127.808 121.223 -0.114 0.000 2.264 19 L HA 0.523 4.862 4.340 -0.002 0.000 0.289 19 L C -1.243 175.590 176.870 -0.063 0.000 1.044 19 L CA -0.038 54.759 54.840 -0.071 0.000 0.807 19 L CB 0.872 42.903 42.059 -0.046 0.000 1.192 19 L HN 0.540 nan 8.230 nan 0.000 0.425 20 L N 6.488 127.684 121.223 -0.046 0.000 2.298 20 L HA 0.933 5.271 4.340 -0.002 0.000 0.284 20 L C -0.128 176.730 176.870 -0.021 0.000 1.013 20 L CA -0.306 54.515 54.840 -0.032 0.000 0.824 20 L CB 1.079 43.123 42.059 -0.025 0.000 1.221 20 L HN 0.870 nan 8.230 nan 0.000 0.418 21 A N 1.571 124.381 122.820 -0.016 0.000 2.544 21 A HA 0.625 4.943 4.320 -0.002 0.000 0.291 21 A C 0.476 178.056 177.584 -0.006 0.000 1.055 21 A CA -0.006 52.025 52.037 -0.009 0.000 0.651 21 A CB 0.647 19.643 19.000 -0.006 0.000 1.296 21 A HN 0.910 nan 8.150 nan 0.000 0.431 22 G N -0.674 108.123 108.800 -0.005 0.000 2.225 22 G HA2 0.202 4.161 3.960 -0.002 0.000 0.272 22 G HA3 0.202 4.161 3.960 -0.002 0.000 0.272 22 G C 1.881 176.779 174.900 -0.003 0.000 0.996 22 G CA 1.741 46.838 45.100 -0.004 0.000 0.710 22 G HN 3.007 nan 8.290 nan 0.000 0.522 23 G N -1.922 106.876 108.800 -0.002 0.000 2.212 23 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.255 23 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.255 23 G C 0.105 175.007 174.900 0.002 0.000 1.062 23 G CA 0.873 45.973 45.100 0.000 0.000 0.815 23 G HN 1.065 nan 8.290 nan 0.000 0.497 24 R N -1.084 119.415 120.500 -0.002 0.000 2.739 24 R HA 0.571 4.910 4.340 -0.002 0.000 0.271 24 R C -0.315 175.977 176.300 -0.012 0.000 1.010 24 R CA -0.870 55.229 56.100 -0.001 0.000 0.897 24 R CB 1.283 31.585 30.300 0.002 0.000 1.236 24 R HN 0.339 nan 8.270 nan 0.000 0.466 25 R N 0.801 121.291 120.500 -0.017 0.000 2.409 25 R HA 0.545 4.883 4.340 -0.002 0.000 0.313 25 R C -0.785 175.476 176.300 -0.064 0.000 0.953 25 R CA -0.785 55.285 56.100 -0.050 0.000 0.849 25 R CB 2.082 32.347 30.300 -0.058 0.000 1.171 25 R HN 0.183 nan 8.270 nan 0.000 0.458 26 V N 4.662 124.526 119.914 -0.082 0.000 2.409 26 V HA 0.308 4.427 4.120 -0.002 0.000 0.291 26 V C 0.040 176.050 176.094 -0.140 0.000 1.020 26 V CA -0.834 61.417 62.300 -0.081 0.000 0.848 26 V CB 2.065 33.863 31.823 -0.042 0.000 0.990 26 V HN 0.622 nan 8.190 nan 0.000 0.430 27 L N 6.021 127.131 121.223 -0.189 0.000 2.290 27 L HA 0.503 4.841 4.340 -0.002 0.000 0.284 27 L C -0.768 176.033 176.870 -0.115 0.000 1.078 27 L CA -0.405 54.284 54.840 -0.252 0.000 0.815 27 L CB 1.128 42.965 42.059 -0.369 0.000 1.162 27 L HN 0.563 nan 8.230 nan 0.000 0.435 28 L N 5.497 126.668 121.223 -0.087 0.000 2.283 28 L HA 0.402 4.741 4.340 -0.002 0.000 0.281 28 L C -0.783 176.131 176.870 0.074 0.000 1.033 28 L CA -0.583 54.291 54.840 0.056 0.000 0.848 28 L CB 0.805 42.900 42.059 0.060 0.000 1.226 28 L HN 0.692 nan 8.230 nan 0.000 0.429 29 D N 1.095 121.575 120.400 0.133 0.000 10.746 29 D HA -0.218 4.420 4.640 -0.002 0.000 0.347 29 D C -0.741 175.543 176.300 -0.027 0.000 3.135 29 D CA 0.358 54.434 54.000 0.126 0.000 2.657 29 D CB -0.067 40.912 40.800 0.298 0.000 1.219 29 D HN 0.705 nan 8.370 nan 0.000 0.943 30 C N 2.473 121.759 119.300 -0.024 0.000 2.996 30 C HA 0.555 5.013 4.460 -0.002 0.000 0.221 30 C C 0.577 175.547 174.990 -0.034 0.000 1.122 30 C CA 0.481 59.466 59.018 -0.056 0.000 1.040 30 C CB -0.608 27.089 27.740 -0.072 0.000 1.804 30 C HN 0.673 nan 8.230 nan 0.000 0.659 31 G N 2.539 111.272 108.800 -0.111 0.000 2.528 31 G HA2 0.633 4.592 3.960 -0.002 0.000 0.289 31 G HA3 0.633 4.592 3.960 -0.002 0.000 0.289 31 G C -0.233 174.536 174.900 -0.218 0.000 1.192 31 G CA -0.580 44.441 45.100 -0.131 0.000 0.921 31 G HN 0.847 nan 8.290 nan 0.000 0.512 32 M N -0.799 118.719 119.600 -0.136 0.000 2.471 32 M HA 0.708 5.187 4.480 -0.002 0.000 0.309 32 M C -1.241 174.919 176.300 -0.234 0.000 1.186 32 M CA -0.582 54.618 55.300 -0.165 0.000 1.008 32 M CB 1.372 34.068 32.600 0.161 0.000 1.551 32 M HN 0.203 nan 8.290 nan 0.000 0.477 33 F N 0.991 120.934 119.950 -0.011 0.000 2.384 33 F HA 0.468 4.994 4.527 -0.002 0.000 0.338 33 F C 0.265 176.075 175.800 0.017 0.000 1.103 33 F CA -0.122 57.868 58.000 -0.016 0.000 1.157 33 F CB 1.071 40.041 39.000 -0.050 0.000 1.167 33 F HN 0.595 nan 8.300 nan 0.000 0.529 34 Q N 0.811 120.735 119.800 0.207 0.000 2.451 34 Q HA 0.681 5.020 4.340 -0.002 0.000 0.281 34 Q C 0.264 176.336 176.000 0.119 0.000 1.099 34 Q CA -0.598 55.296 55.803 0.152 0.000 0.806 34 Q CB 2.697 31.515 28.738 0.133 0.000 1.419 34 Q HN 0.902 nan 8.270 nan 0.000 0.427 35 G N 1.210 110.071 108.800 0.102 0.000 2.545 35 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.240 35 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.240 35 G C -0.154 174.779 174.900 0.054 0.000 1.172 35 G CA -0.171 44.974 45.100 0.076 0.000 0.949 35 G HN 0.512 nan 8.290 nan 0.000 0.574 36 K N 1.012 121.430 120.400 0.030 0.000 2.504 36 K HA 0.198 4.517 4.320 -0.002 0.000 0.199 36 K C 1.056 177.641 176.600 -0.026 0.000 1.028 36 K CA 0.411 56.701 56.287 0.005 0.000 1.164 36 K CB 0.137 32.634 32.500 -0.004 0.000 0.877 36 K HN 0.387 nan 8.250 nan 0.000 0.508 37 E N -0.065 120.123 120.200 -0.020 0.000 2.508 37 E HA -0.054 4.295 4.350 -0.002 0.000 0.217 37 E C 1.220 177.780 176.600 -0.067 0.000 0.896 37 E CA 0.035 56.372 56.400 -0.105 0.000 1.118 37 E CB 0.414 30.029 29.700 -0.142 0.000 1.133 37 E HN 0.183 nan 8.360 nan 0.000 0.526 38 E N 1.781 122.013 120.200 0.053 0.000 2.271 38 E HA -0.271 4.078 4.350 -0.002 0.000 0.209 38 E C 1.702 178.332 176.600 0.050 0.000 1.046 38 E CA 1.390 57.851 56.400 0.102 0.000 0.840 38 E CB 0.057 29.830 29.700 0.121 0.000 0.738 38 E HN 0.201 nan 8.360 nan 0.000 0.470 39 A N 0.825 123.667 122.820 0.037 0.000 1.972 39 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 39 A C 2.185 179.772 177.584 0.006 0.000 1.169 39 A CA 1.400 53.493 52.037 0.095 0.000 0.635 39 A CB -0.496 18.528 19.000 0.039 0.000 0.810 39 A HN 0.199 nan 8.150 nan 0.000 0.446 40 R N -0.251 120.161 120.500 -0.148 0.000 2.249 40 R HA -0.103 4.236 4.340 -0.002 0.000 0.230 40 R C 1.397 177.611 176.300 -0.144 0.000 1.121 40 R CA 1.205 57.158 56.100 -0.244 0.000 0.997 40 R CB -0.470 29.429 30.300 -0.669 0.000 0.867 40 R HN 0.710 nan 8.270 nan 0.000 0.465 41 N N -0.474 118.102 118.700 -0.208 0.000 2.443 41 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 41 N C 0.968 175.933 175.510 -0.909 0.000 1.037 41 N CA 0.451 53.099 53.050 -0.669 0.000 0.896 41 N CB 0.070 37.869 38.487 -1.147 0.000 0.959 41 N HN 0.335 nan 8.380 nan 0.000 0.442 42 H N -0.377 118.496 119.070 -0.329 0.000 2.563 42 H HA 0.258 4.813 4.556 -0.002 0.000 0.264 42 H C 0.830 176.048 175.328 -0.183 0.000 0.957 42 H CA 0.056 55.984 56.048 -0.200 0.000 1.173 42 H CB 0.264 29.977 29.762 -0.082 0.000 1.420 42 H HN 0.158 nan 8.280 nan 0.000 0.551 43 A N 2.032 124.781 122.820 -0.118 0.000 2.259 43 A HA 0.424 4.743 4.320 -0.002 0.000 0.278 43 A C -1.997 175.466 177.584 -0.203 0.000 1.107 43 A CA -1.242 50.722 52.037 -0.121 0.000 0.828 43 A CB 0.011 18.942 19.000 -0.115 0.000 1.111 43 A HN -0.004 nan 8.150 nan 0.000 0.498 44 P HA 0.210 nan 4.420 nan 0.000 0.272 44 P C 0.046 177.239 177.300 -0.178 0.000 1.223 44 P CA -0.141 62.850 63.100 -0.183 0.000 0.784 44 P CB 0.194 31.848 31.700 -0.076 0.000 0.923 45 F N 1.008 120.801 119.950 -0.261 0.000 2.171 45 F HA 0.032 4.558 4.527 -0.002 0.000 0.300 45 F C 2.099 177.754 175.800 -0.240 0.000 1.090 45 F CA 2.309 60.060 58.000 -0.415 0.000 1.293 45 F CB -0.825 37.427 39.000 -1.245 0.000 1.013 45 F HN 0.580 nan 8.300 nan 0.000 0.486 46 G N -0.963 107.802 108.800 -0.059 0.000 2.192 46 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.193 46 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.193 46 G C -0.007 174.911 174.900 0.029 0.000 0.999 46 G CA -0.133 45.082 45.100 0.192 0.000 0.659 46 G HN 0.455 nan 8.290 nan 0.000 0.503 47 F N -0.735 119.042 119.950 -0.287 0.000 2.686 47 F HA 0.738 5.264 4.527 -0.002 0.000 0.311 47 F C -1.023 174.682 175.800 -0.158 0.000 1.128 47 F CA -1.814 56.018 58.000 -0.281 0.000 0.946 47 F CB 0.869 39.525 39.000 -0.573 0.000 1.336 47 F HN -0.012 nan 8.300 nan 0.000 0.457 48 D N 3.343 123.749 120.400 0.010 0.000 2.316 48 D HA 0.375 5.014 4.640 -0.002 0.000 0.245 48 D C -1.550 174.747 176.300 -0.004 0.000 1.171 48 D CA -2.538 51.434 54.000 -0.046 0.000 0.856 48 D CB 1.519 42.323 40.800 0.007 0.000 1.090 48 D HN 0.316 nan 8.370 nan 0.000 0.476 49 P HA -0.134 nan 4.420 nan 0.000 0.225 49 P C 0.558 177.873 177.300 0.026 0.000 1.148 49 P CA 0.825 63.860 63.100 -0.109 0.000 0.779 49 P CB 0.332 31.911 31.700 -0.202 0.000 0.780 50 K N -0.216 120.203 120.400 0.032 0.000 2.366 50 K HA -0.019 4.299 4.320 -0.002 0.000 0.198 50 K C 1.498 178.137 176.600 0.065 0.000 1.044 50 K CA 0.656 56.974 56.287 0.052 0.000 0.973 50 K CB 0.058 32.570 32.500 0.020 0.000 0.767 50 K HN 0.083 nan 8.250 nan 0.000 0.475 51 E N 0.739 120.973 120.200 0.058 0.000 2.479 51 E HA 0.041 4.390 4.350 -0.002 0.000 0.193 51 E C -0.086 176.543 176.600 0.049 0.000 1.049 51 E CA 0.087 56.517 56.400 0.050 0.000 0.870 51 E CB 0.384 30.108 29.700 0.041 0.000 0.944 51 E HN -0.047 nan 8.360 nan 0.000 0.492 52 V N 2.313 122.263 119.914 0.059 0.000 2.614 52 V HA 0.005 4.124 4.120 -0.002 0.000 0.291 52 V C 1.226 177.414 176.094 0.157 0.000 1.049 52 V CA 0.126 62.421 62.300 -0.007 0.000 1.038 52 V CB 1.383 33.041 31.823 -0.275 0.000 0.980 52 V HN 0.046 nan 8.190 nan 0.000 0.481 53 D N 2.605 123.064 120.400 0.099 0.000 2.277 53 D HA 0.323 4.961 4.640 -0.002 0.000 0.209 53 D C 0.492 176.924 176.300 0.221 0.000 0.970 53 D CA 1.143 55.229 54.000 0.143 0.000 0.874 53 D CB 1.068 41.912 40.800 0.072 0.000 0.982 53 D HN 0.677 nan 8.370 nan 0.000 0.504 54 A N -0.048 122.882 122.820 0.183 0.000 2.597 54 A HA 0.527 4.845 4.320 -0.002 0.000 0.292 54 A C -1.541 176.107 177.584 0.106 0.000 1.057 54 A CA -0.554 51.637 52.037 0.256 0.000 0.674 54 A CB 1.421 20.585 19.000 0.273 0.000 1.278 54 A HN -0.115 nan 8.150 nan 0.000 0.416 55 V N 0.841 120.858 119.914 0.171 0.000 2.735 55 V HA 0.672 4.791 4.120 -0.002 0.000 0.310 55 V C -1.174 175.040 176.094 0.200 0.000 1.061 55 V CA -0.503 61.836 62.300 0.065 0.000 0.913 55 V CB 1.593 33.386 31.823 -0.050 0.000 1.005 55 V HN 0.737 nan 8.190 nan 0.000 0.428 56 L N 4.946 126.271 121.223 0.169 0.000 2.362 56 L HA 0.627 4.965 4.340 -0.002 0.000 0.275 56 L C -0.907 176.134 176.870 0.284 0.000 0.998 56 L CA -0.289 54.715 54.840 0.274 0.000 0.820 56 L CB 1.730 43.903 42.059 0.190 0.000 1.270 56 L HN 0.375 nan 8.230 nan 0.000 0.415 57 L N 2.345 123.747 121.223 0.298 0.000 2.305 57 L HA 0.441 4.780 4.340 -0.002 0.000 0.284 57 L C 1.367 178.268 176.870 0.052 0.000 1.013 57 L CA -0.048 54.883 54.840 0.151 0.000 0.819 57 L CB 1.459 43.556 42.059 0.064 0.000 1.227 57 L HN 0.808 nan 8.230 nan 0.000 0.417 58 T N -1.017 113.550 114.554 0.022 0.000 2.904 58 T HA 0.040 4.389 4.350 -0.002 0.000 0.267 58 T C 0.541 175.162 174.700 -0.132 0.000 1.059 58 T CA 1.095 63.133 62.100 -0.102 0.000 1.137 58 T CB -0.248 68.615 68.868 -0.008 0.000 0.879 58 T HN 0.672 nan 8.240 nan 0.000 0.467 59 H N -2.513 116.425 119.070 -0.220 0.000 2.950 59 H HA 0.638 5.193 4.556 -0.002 0.000 0.307 59 H C 0.671 175.921 175.328 -0.130 0.000 1.403 59 H CA -0.477 55.428 56.048 -0.238 0.000 1.145 59 H CB 1.080 30.682 29.762 -0.268 0.000 1.844 59 H HN 0.009 nan 8.280 nan 0.000 0.515 60 A N -0.057 122.724 122.820 -0.066 0.000 2.119 60 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 60 A C 0.611 178.241 177.584 0.076 0.000 1.153 60 A CA 0.257 52.269 52.037 -0.043 0.000 0.692 60 A CB -1.350 17.610 19.000 -0.068 0.000 0.799 60 A HN 0.691 nan 8.150 nan 0.000 0.458 61 H N -0.954 118.200 119.070 0.140 0.000 3.140 61 H HA -0.017 4.538 4.556 -0.002 0.000 0.316 61 H C 1.317 176.731 175.328 0.144 0.000 0.986 61 H CA -0.260 55.907 56.048 0.198 0.000 1.397 61 H CB 0.570 30.575 29.762 0.405 0.000 1.377 61 H HN 0.257 nan 8.280 nan 0.000 0.585 62 L N 3.214 124.606 121.223 0.282 0.000 2.129 62 L HA -0.221 4.117 4.340 -0.002 0.000 0.212 62 L C 1.900 178.857 176.870 0.145 0.000 1.087 62 L CA 1.907 56.857 54.840 0.182 0.000 0.757 62 L CB -0.402 41.762 42.059 0.174 0.000 0.896 62 L HN 0.788 nan 8.230 nan 0.000 0.434 63 D N -3.143 117.353 120.400 0.159 0.000 2.344 63 D HA -0.119 4.520 4.640 -0.002 0.000 0.242 63 D C 1.034 177.265 176.300 -0.114 0.000 1.159 63 D CA 0.433 54.456 54.000 0.038 0.000 0.859 63 D CB -0.278 40.548 40.800 0.044 0.000 0.925 63 D HN 0.521 nan 8.370 nan 0.000 0.510 64 H N -1.154 117.917 119.070 0.003 0.000 3.771 64 H HA 0.178 4.733 4.556 -0.002 0.000 0.260 64 H C 0.849 176.137 175.328 -0.066 0.000 1.158 64 H CA 0.177 56.184 56.048 -0.068 0.000 1.170 64 H CB 1.653 31.244 29.762 -0.285 0.000 1.539 64 H HN 0.051 nan 8.280 nan 0.000 0.634 65 V N -0.595 119.358 119.914 0.064 0.000 3.426 65 V HA 0.132 4.251 4.120 -0.002 0.000 0.279 65 V C 2.302 178.405 176.094 0.015 0.000 1.544 65 V CA 0.887 63.206 62.300 0.031 0.000 1.017 65 V CB 0.959 32.795 31.823 0.022 0.000 0.821 65 V HN 0.370 nan 8.190 nan 0.000 0.432 66 G N 1.118 109.944 108.800 0.042 0.000 2.505 66 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.220 66 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.220 66 G C 1.528 176.473 174.900 0.074 0.000 1.145 66 G CA 1.001 46.148 45.100 0.078 0.000 0.761 66 G HN 0.465 nan 8.290 nan 0.000 0.571 67 R N -0.662 119.899 120.500 0.101 0.000 2.317 67 R HA 0.270 4.608 4.340 -0.002 0.000 0.208 67 R C 2.075 178.483 176.300 0.180 0.000 0.914 67 R CA -0.358 55.872 56.100 0.215 0.000 1.060 67 R CB -0.073 30.405 30.300 0.297 0.000 1.015 67 R HN 0.324 nan 8.270 nan 0.000 0.498 68 L N 2.706 123.958 121.223 0.049 0.000 1.989 68 L HA -0.104 4.235 4.340 -0.002 0.000 0.211 68 L C -0.970 175.999 176.870 0.163 0.000 1.071 68 L CA 2.120 57.022 54.840 0.104 0.000 0.749 68 L CB -0.825 41.282 42.059 0.080 0.000 0.890 68 L HN 0.027 nan 8.230 nan 0.000 0.431 69 P HA -0.251 nan 4.420 nan 0.000 0.218 69 P C 1.332 178.670 177.300 0.063 0.000 1.146 69 P CA 1.744 64.754 63.100 -0.151 0.000 0.813 69 P CB -0.129 31.169 31.700 -0.671 0.000 0.778 70 K N -0.397 120.059 120.400 0.093 0.000 2.167 70 K HA -0.077 4.242 4.320 -0.002 0.000 0.203 70 K C 2.175 178.999 176.600 0.374 0.000 1.052 70 K CA 0.379 56.847 56.287 0.302 0.000 0.956 70 K CB -0.511 32.218 32.500 0.383 0.000 0.735 70 K HN -0.051 nan 8.250 nan 0.000 0.451 71 L N 0.610 122.055 121.223 0.370 0.000 2.046 71 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 71 L C 1.722 178.634 176.870 0.070 0.000 1.077 71 L CA 1.702 56.627 54.840 0.141 0.000 0.747 71 L CB -0.342 41.619 42.059 -0.163 0.000 0.896 71 L HN 0.127 nan 8.230 nan 0.000 0.432 72 F N -0.699 119.318 119.950 0.113 0.000 2.234 72 F HA -0.035 4.490 4.527 -0.002 0.000 0.296 72 F C 2.675 178.522 175.800 0.079 0.000 1.089 72 F CA 1.219 59.265 58.000 0.076 0.000 1.343 72 F CB -0.551 38.457 39.000 0.013 0.000 1.040 72 F HN 0.015 nan 8.300 nan 0.000 0.498 73 R N 1.059 121.730 120.500 0.286 0.000 2.103 73 R HA -0.183 4.156 4.340 -0.002 0.000 0.242 73 R C 1.331 177.723 176.300 0.154 0.000 1.142 73 R CA 1.858 58.084 56.100 0.209 0.000 0.960 73 R CB -0.335 30.099 30.300 0.224 0.000 0.858 73 R HN 0.317 nan 8.270 nan 0.000 0.439 74 E N -1.329 118.961 120.200 0.150 0.000 2.463 74 E HA 0.058 4.406 4.350 -0.002 0.000 0.191 74 E C 0.695 177.330 176.600 0.059 0.000 1.083 74 E CA 0.402 56.862 56.400 0.100 0.000 0.872 74 E CB 0.628 30.398 29.700 0.117 0.000 0.966 74 E HN 0.708 nan 8.360 nan 0.000 0.491 75 G N 1.331 110.164 108.800 0.055 0.000 2.307 75 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.210 75 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.210 75 G C 0.047 174.914 174.900 -0.056 0.000 1.005 75 G CA -0.160 44.948 45.100 0.014 0.000 0.634 75 G HN 0.426 nan 8.290 nan 0.000 0.496 76 Y N 2.511 122.650 120.300 -0.269 0.000 2.810 76 Y HA 0.423 4.972 4.550 -0.002 0.000 0.332 76 Y C 1.309 176.835 175.900 -0.623 0.000 1.243 76 Y CA 0.620 58.441 58.100 -0.466 0.000 1.537 76 Y CB 0.496 38.562 38.460 -0.656 0.000 1.265 76 Y HN 0.097 nan 8.280 nan 0.000 0.572 77 R N 4.304 124.142 120.500 -1.103 0.000 2.549 77 R HA 0.206 4.544 4.340 -0.002 0.000 0.399 77 R C 0.377 176.197 176.300 -0.800 0.000 0.964 77 R CA 0.322 55.948 56.100 -0.791 0.000 1.173 77 R CB 0.555 30.708 30.300 -0.245 0.000 1.535 77 R HN 0.875 nan 8.270 nan 0.000 0.551 78 G N 2.204 110.098 108.800 -1.510 0.000 2.563 78 G HA2 0.314 4.273 3.960 -0.002 0.000 0.283 78 G HA3 0.314 4.273 3.960 -0.002 0.000 0.283 78 G C -2.364 172.431 174.900 -0.175 0.000 1.309 78 G CA -0.755 43.952 45.100 -0.656 0.000 1.022 78 G HN -0.111 nan 8.290 nan 0.000 0.501 79 P HA 0.305 nan 4.420 nan 0.000 0.277 79 P C -0.886 176.469 177.300 0.092 0.000 1.240 79 P CA -0.274 62.844 63.100 0.030 0.000 0.798 79 P CB 1.740 33.352 31.700 -0.146 0.000 0.979 80 V N 3.462 123.359 119.914 -0.027 0.000 2.409 80 V HA 0.250 4.369 4.120 -0.002 0.000 0.290 80 V C -0.561 175.472 176.094 -0.102 0.000 1.017 80 V CA -0.514 61.835 62.300 0.081 0.000 0.841 80 V CB 0.487 32.441 31.823 0.218 0.000 1.003 80 V HN 0.390 nan 8.190 nan 0.000 0.426 81 Y N 3.015 123.397 120.300 0.138 0.000 2.308 81 Y HA 0.794 5.343 4.550 -0.002 0.000 0.329 81 Y C 0.528 176.571 175.900 0.238 0.000 1.111 81 Y CA -0.147 58.036 58.100 0.138 0.000 1.179 81 Y CB 1.805 40.301 38.460 0.061 0.000 1.201 81 Y HN 0.782 nan 8.280 nan 0.000 0.483 82 A N 0.690 123.712 122.820 0.337 0.000 2.601 82 A HA 0.625 4.944 4.320 -0.002 0.000 0.291 82 A C -0.404 177.193 177.584 0.022 0.000 1.075 82 A CA -0.759 51.373 52.037 0.158 0.000 0.671 82 A CB 0.372 19.370 19.000 -0.003 0.000 1.277 82 A HN 0.675 nan 8.150 nan 0.000 0.417 83 T N -1.022 113.381 114.554 -0.253 0.000 2.813 83 T HA 0.348 4.697 4.350 -0.002 0.000 0.297 83 T C 1.110 175.685 174.700 -0.207 0.000 1.036 83 T CA 0.144 62.081 62.100 -0.272 0.000 1.044 83 T CB 0.548 69.113 68.868 -0.505 0.000 0.993 83 T HN 0.632 nan 8.240 nan 0.000 0.535 84 R N 1.163 121.601 120.500 -0.104 0.000 2.103 84 R HA -0.042 4.297 4.340 -0.002 0.000 0.242 84 R C 2.774 178.926 176.300 -0.247 0.000 1.142 84 R CA 1.898 57.948 56.100 -0.084 0.000 0.960 84 R CB -1.322 29.014 30.300 0.059 0.000 0.858 84 R HN 0.877 nan 8.270 nan 0.000 0.439 85 A N -0.483 121.980 122.820 -0.595 0.000 1.859 85 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 85 A C 2.208 179.520 177.584 -0.454 0.000 1.198 85 A CA 2.350 53.920 52.037 -0.778 0.000 0.629 85 A CB -1.240 16.835 19.000 -1.542 0.000 0.830 85 A HN 0.393 nan 8.150 nan 0.000 0.446 86 T N -0.255 114.044 114.554 -0.425 0.000 2.720 86 T HA -0.140 4.209 4.350 -0.002 0.000 0.268 86 T C 1.869 176.461 174.700 -0.181 0.000 1.037 86 T CA 1.636 63.570 62.100 -0.275 0.000 1.144 86 T CB -0.516 68.192 68.868 -0.267 0.000 0.864 86 T HN 0.168 nan 8.240 nan 0.000 0.444 87 V N 1.328 121.144 119.914 -0.163 0.000 2.343 87 V HA -0.131 3.988 4.120 -0.002 0.000 0.247 87 V C 2.454 178.491 176.094 -0.095 0.000 1.051 87 V CA 1.516 63.754 62.300 -0.105 0.000 1.036 87 V CB -0.645 31.128 31.823 -0.084 0.000 0.654 87 V HN 0.439 nan 8.190 nan 0.000 0.451 88 L N -1.060 120.094 121.223 -0.114 0.000 2.072 88 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 88 L C 2.399 179.224 176.870 -0.075 0.000 1.079 88 L CA 1.319 56.107 54.840 -0.086 0.000 0.752 88 L CB -0.448 41.558 42.059 -0.088 0.000 0.906 88 L HN 0.278 nan 8.230 nan 0.000 0.436 89 L N -1.036 120.125 121.223 -0.104 0.000 2.046 89 L HA -0.251 4.087 4.340 -0.002 0.000 0.208 89 L C 2.710 179.553 176.870 -0.045 0.000 1.077 89 L CA 1.274 56.070 54.840 -0.073 0.000 0.747 89 L CB -0.322 41.670 42.059 -0.112 0.000 0.896 89 L HN 0.306 nan 8.230 nan 0.000 0.432 90 M N -0.510 119.057 119.600 -0.056 0.000 2.073 90 M HA -0.323 4.156 4.480 -0.002 0.000 0.258 90 M C 2.285 178.574 176.300 -0.018 0.000 1.070 90 M CA 2.068 57.349 55.300 -0.032 0.000 1.103 90 M CB -0.462 32.111 32.600 -0.044 0.000 1.321 90 M HN 0.265 nan 8.290 nan 0.000 0.405 91 E N 0.708 120.891 120.200 -0.028 0.000 2.136 91 E HA -0.261 4.088 4.350 -0.002 0.000 0.202 91 E C 1.690 178.288 176.600 -0.004 0.000 1.019 91 E CA 1.889 58.277 56.400 -0.020 0.000 0.819 91 E CB -0.212 29.472 29.700 -0.027 0.000 0.739 91 E HN 0.565 nan 8.360 nan 0.000 0.458 92 I N 0.116 120.685 120.570 -0.001 0.000 2.286 92 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 92 I C 2.381 178.515 176.117 0.029 0.000 1.104 92 I CA 0.587 61.894 61.300 0.011 0.000 1.397 92 I CB -0.156 37.849 38.000 0.009 0.000 1.072 92 I HN 0.074 nan 8.210 nan 0.000 0.417 93 V N 0.792 120.727 119.914 0.036 0.000 2.244 93 V HA -0.261 3.858 4.120 -0.002 0.000 0.244 93 V C 2.398 178.536 176.094 0.073 0.000 1.042 93 V CA 1.610 63.949 62.300 0.065 0.000 1.006 93 V CB -0.581 31.288 31.823 0.076 0.000 0.641 93 V HN 0.249 nan 8.190 nan 0.000 0.446 94 L N -0.116 121.141 121.223 0.057 0.000 2.046 94 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 94 L C 2.406 179.338 176.870 0.104 0.000 1.077 94 L CA 1.827 56.714 54.840 0.079 0.000 0.747 94 L CB -0.896 41.178 42.059 0.025 0.000 0.896 94 L HN 0.358 nan 8.230 nan 0.000 0.432 95 E N -1.029 119.207 120.200 0.060 0.000 2.208 95 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 95 E C 1.817 178.441 176.600 0.041 0.000 0.988 95 E CA 0.820 57.249 56.400 0.048 0.000 0.828 95 E CB -0.047 29.667 29.700 0.023 0.000 0.763 95 E HN 0.499 nan 8.360 nan 0.000 0.478 96 D N 0.387 120.815 120.400 0.046 0.000 2.149 96 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 96 D C 1.822 178.150 176.300 0.047 0.000 0.972 96 D CA 1.195 55.219 54.000 0.041 0.000 0.835 96 D CB 0.146 40.975 40.800 0.048 0.000 0.966 96 D HN 0.130 nan 8.370 nan 0.000 0.476 97 A N 0.623 123.490 122.820 0.079 0.000 2.014 97 A HA -0.033 4.285 4.320 -0.002 0.000 0.218 97 A C 2.216 179.813 177.584 0.021 0.000 1.163 97 A CA 0.739 52.830 52.037 0.090 0.000 0.652 97 A CB -0.512 18.593 19.000 0.175 0.000 0.808 97 A HN 0.362 nan 8.150 nan 0.000 0.449 98 L N -0.355 120.887 121.223 0.031 0.000 2.109 98 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 98 L C 2.115 178.922 176.870 -0.104 0.000 1.086 98 L CA 2.386 57.176 54.840 -0.084 0.000 0.760 98 L CB -0.445 41.629 42.059 0.025 0.000 0.910 98 L HN 0.381 nan 8.230 nan 0.000 0.437 99 K N -0.729 119.646 120.400 -0.041 0.000 1.967 99 K HA -0.009 4.310 4.320 -0.002 0.000 0.212 99 K C 0.328 176.905 176.600 -0.039 0.000 1.044 99 K CA 1.404 57.670 56.287 -0.036 0.000 0.942 99 K CB -0.002 32.490 32.500 -0.012 0.000 0.726 99 K HN 0.169 nan 8.250 nan 0.000 0.440 100 V N 2.675 122.577 119.914 -0.020 0.000 2.174 100 V HA 0.224 4.343 4.120 -0.002 0.000 0.259 100 V C -0.536 175.550 176.094 -0.014 0.000 1.261 100 V CA -0.256 62.038 62.300 -0.011 0.000 1.137 100 V CB 0.221 32.049 31.823 0.009 0.000 1.290 100 V HN 0.307 nan 8.190 nan 0.000 0.486 101 M N 2.289 121.861 119.600 -0.047 0.000 2.259 101 M HA 0.474 4.952 4.480 -0.002 0.000 0.304 101 M C 0.658 176.939 176.300 -0.032 0.000 1.019 101 M CA -0.174 55.095 55.300 -0.052 0.000 0.922 101 M CB 1.478 33.981 32.600 -0.160 0.000 1.600 101 M HN 0.374 nan 8.290 nan 0.000 0.433 102 D N 2.844 123.254 120.400 0.016 0.000 2.251 102 D HA -0.152 4.487 4.640 -0.002 0.000 0.215 102 D C -0.456 175.863 176.300 0.033 0.000 1.047 102 D CA 1.692 55.711 54.000 0.033 0.000 0.920 102 D CB 0.127 40.965 40.800 0.063 0.000 1.186 102 D HN 0.685 nan 8.370 nan 0.000 0.482 103 E N 1.928 122.180 120.200 0.087 0.000 2.167 103 E HA 0.240 4.589 4.350 -0.002 0.000 0.247 103 E C -2.217 174.499 176.600 0.192 0.000 0.961 103 E CA -1.552 54.918 56.400 0.117 0.000 0.797 103 E CB 1.425 31.211 29.700 0.143 0.000 1.182 103 E HN 0.216 nan 8.360 nan 0.000 0.437 104 P HA -0.085 nan 4.420 nan 0.000 0.267 104 P C -0.372 176.963 177.300 0.059 0.000 1.200 104 P CA 0.134 63.126 63.100 -0.180 0.000 0.772 104 P CB 0.344 31.842 31.700 -0.337 0.000 0.855 105 F N 0.390 120.333 119.950 -0.013 0.000 2.775 105 F HA 0.523 5.048 4.527 -0.002 0.000 0.313 105 F C -0.489 175.461 175.800 0.250 0.000 1.121 105 F CA -1.221 56.870 58.000 0.151 0.000 1.206 105 F CB -0.117 38.891 39.000 0.013 0.000 1.052 105 F HN 0.114 nan 8.300 nan 0.000 0.524 106 F N -1.184 118.667 119.950 -0.166 0.000 2.690 106 F HA 0.809 5.335 4.527 -0.002 0.000 0.311 106 F C -0.324 175.415 175.800 -0.102 0.000 1.111 106 F CA -1.959 55.983 58.000 -0.096 0.000 1.003 106 F CB 0.443 39.367 39.000 -0.127 0.000 1.283 106 F HN 0.137 nan 8.300 nan 0.000 0.442 107 G N 1.146 109.990 108.800 0.073 0.000 2.531 107 G HA2 0.614 4.572 3.960 -0.002 0.000 0.313 107 G HA3 0.614 4.572 3.960 -0.002 0.000 0.313 107 G C -2.154 172.794 174.900 0.081 0.000 1.238 107 G CA -1.917 43.178 45.100 -0.009 0.000 0.994 107 G HN 0.519 nan 8.290 nan 0.000 0.493 108 P HA -0.133 nan 4.420 nan 0.000 0.225 108 P C 1.217 178.548 177.300 0.052 0.000 1.148 108 P CA 1.340 64.466 63.100 0.043 0.000 0.779 108 P CB 0.177 31.882 31.700 0.008 0.000 0.780 109 E N 0.743 120.976 120.200 0.056 0.000 2.028 109 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 109 E C 1.321 177.958 176.600 0.063 0.000 0.988 109 E CA 1.089 57.521 56.400 0.053 0.000 0.799 109 E CB -1.029 28.705 29.700 0.057 0.000 0.755 109 E HN 0.197 nan 8.360 nan 0.000 0.447 110 D N 1.157 121.621 120.400 0.108 0.000 2.178 110 D HA -0.075 4.563 4.640 -0.002 0.000 0.202 110 D C 2.285 178.596 176.300 0.018 0.000 0.974 110 D CA 0.831 54.896 54.000 0.108 0.000 0.841 110 D CB 0.007 40.924 40.800 0.195 0.000 0.953 110 D HN 0.114 nan 8.370 nan 0.000 0.478 111 V N 1.900 121.854 119.914 0.066 0.000 2.358 111 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 111 V C 2.511 178.569 176.094 -0.060 0.000 1.047 111 V CA 2.018 64.323 62.300 0.007 0.000 1.035 111 V CB -0.627 31.259 31.823 0.104 0.000 0.658 111 V HN 0.315 nan 8.190 nan 0.000 0.452 112 E N 0.327 120.507 120.200 -0.034 0.000 2.347 112 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 112 E C 1.897 178.443 176.600 -0.091 0.000 1.008 112 E CA 1.343 57.712 56.400 -0.052 0.000 0.852 112 E CB -0.114 29.571 29.700 -0.025 0.000 0.783 112 E HN 0.606 nan 8.360 nan 0.000 0.505 113 E N 1.229 121.357 120.200 -0.120 0.000 2.042 113 E HA 0.011 4.360 4.350 -0.002 0.000 0.189 113 E C 1.987 178.309 176.600 -0.465 0.000 0.974 113 E CA 1.541 57.843 56.400 -0.163 0.000 0.806 113 E CB -0.402 29.244 29.700 -0.090 0.000 0.769 113 E HN 0.324 nan 8.360 nan 0.000 0.451 114 A N 1.012 123.369 122.820 -0.772 0.000 1.851 114 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 114 A C 2.326 179.647 177.584 -0.439 0.000 1.195 114 A CA 1.795 53.185 52.037 -1.078 0.000 0.622 114 A CB -1.153 17.518 19.000 -0.547 0.000 0.831 114 A HN 0.349 nan 8.150 nan 0.000 0.444 115 L N -0.536 120.541 121.223 -0.244 0.000 2.189 115 L HA -0.185 4.153 4.340 -0.002 0.000 0.214 115 L C 2.572 179.368 176.870 -0.124 0.000 1.097 115 L CA 0.909 55.668 54.840 -0.136 0.000 0.764 115 L CB -0.657 41.344 42.059 -0.096 0.000 0.900 115 L HN 0.550 nan 8.230 nan 0.000 0.436 116 G N -1.976 106.737 108.800 -0.145 0.000 2.650 116 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.214 116 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.214 116 G C 0.877 175.630 174.900 -0.245 0.000 1.136 116 G CA 0.143 45.144 45.100 -0.165 0.000 0.789 116 G HN 0.448 nan 8.290 nan 0.000 0.536 117 H N -0.711 118.255 119.070 -0.174 0.000 2.594 117 H HA 0.358 4.913 4.556 -0.002 0.000 0.279 117 H C 0.603 175.878 175.328 -0.087 0.000 1.042 117 H CA -0.524 55.478 56.048 -0.077 0.000 1.177 117 H CB 0.282 30.096 29.762 0.087 0.000 1.524 117 H HN 0.123 nan 8.280 nan 0.000 0.537 118 L N 1.665 122.872 121.223 -0.025 0.000 2.462 118 L HA 0.166 4.505 4.340 -0.002 0.000 0.272 118 L C 0.276 177.082 176.870 -0.106 0.000 1.166 118 L CA 0.438 55.245 54.840 -0.055 0.000 0.880 118 L CB 0.475 42.503 42.059 -0.052 0.000 1.142 118 L HN 0.138 nan 8.230 nan 0.000 0.473 119 R N 5.279 125.674 120.500 -0.176 0.000 2.439 119 R HA 0.385 4.724 4.340 -0.002 0.000 0.310 119 R C -2.389 173.893 176.300 -0.031 0.000 0.955 119 R CA -1.733 54.257 56.100 -0.183 0.000 0.853 119 R CB 1.976 31.991 30.300 -0.474 0.000 1.171 119 R HN 0.345 nan 8.270 nan 0.000 0.449 120 P HA 0.050 nan 4.420 nan 0.000 0.271 120 P C -1.110 176.285 177.300 0.158 0.000 1.218 120 P CA -0.280 62.862 63.100 0.069 0.000 0.780 120 P CB 1.117 32.834 31.700 0.029 0.000 0.901 121 L N 2.273 123.595 121.223 0.165 0.000 2.596 121 L HA 0.348 4.686 4.340 -0.002 0.000 0.265 121 L C -0.393 176.541 176.870 0.107 0.000 0.962 121 L CA -0.322 54.618 54.840 0.166 0.000 0.891 121 L CB 1.465 43.667 42.059 0.237 0.000 1.248 121 L HN 0.187 nan 8.230 nan 0.000 0.410 122 E N 2.361 122.562 120.200 0.002 0.000 2.322 122 E HA 0.298 4.646 4.350 -0.002 0.000 0.257 122 E C -0.949 175.583 176.600 -0.114 0.000 1.155 122 E CA -0.428 55.903 56.400 -0.116 0.000 0.936 122 E CB 0.412 30.079 29.700 -0.055 0.000 1.130 122 E HN 0.381 nan 8.360 nan 0.000 0.465 123 Y N -0.166 120.139 120.300 0.009 0.000 2.597 123 Y HA 0.247 4.796 4.550 -0.002 0.000 0.336 123 Y C 1.741 177.573 175.900 -0.113 0.000 1.216 123 Y CA 1.135 59.200 58.100 -0.059 0.000 1.463 123 Y CB 0.143 38.548 38.460 -0.092 0.000 1.303 123 Y HN 0.714 nan 8.280 nan 0.000 0.576 124 G N 1.460 110.223 108.800 -0.063 0.000 2.153 124 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.252 124 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.252 124 G C -0.231 174.558 174.900 -0.185 0.000 0.994 124 G CA -0.051 44.962 45.100 -0.145 0.000 0.698 124 G HN 0.617 nan 8.290 nan 0.000 0.521 125 E N -0.758 119.290 120.200 -0.254 0.000 2.151 125 E HA 0.442 4.790 4.350 -0.002 0.000 0.275 125 E C -0.511 175.891 176.600 -0.329 0.000 0.936 125 E CA -0.853 55.456 56.400 -0.152 0.000 0.777 125 E CB 0.911 30.567 29.700 -0.072 0.000 1.108 125 E HN 0.332 nan 8.360 nan 0.000 0.401 126 W N 3.078 124.329 121.300 -0.082 0.000 2.365 126 W HA 0.306 4.964 4.660 -0.002 0.000 0.316 126 W C -0.253 176.173 176.519 -0.156 0.000 1.164 126 W CA -0.559 56.715 57.345 -0.119 0.000 1.204 126 W CB 0.545 29.955 29.460 -0.082 0.000 1.213 126 W HN 0.326 nan 8.180 nan 0.000 0.539 127 L N 4.865 126.068 121.223 -0.032 0.000 2.295 127 L HA 0.546 4.885 4.340 -0.002 0.000 0.285 127 L C -0.432 176.412 176.870 -0.043 0.000 1.035 127 L CA -0.812 53.930 54.840 -0.163 0.000 0.806 127 L CB 0.660 42.454 42.059 -0.441 0.000 1.214 127 L HN 0.254 nan 8.230 nan 0.000 0.426 128 R N 6.698 127.175 120.500 -0.039 0.000 2.288 128 R HA 0.508 4.846 4.340 -0.002 0.000 0.326 128 R C -1.505 174.782 176.300 -0.022 0.000 0.959 128 R CA -0.397 55.697 56.100 -0.011 0.000 0.834 128 R CB 0.884 31.185 30.300 0.001 0.000 1.157 128 R HN 0.648 nan 8.270 nan 0.000 0.470 129 L N 2.467 123.678 121.223 -0.019 0.000 2.345 129 L HA 0.368 4.707 4.340 -0.002 0.000 0.274 129 L C 1.200 178.069 176.870 -0.002 0.000 0.999 129 L CA -0.492 54.343 54.840 -0.008 0.000 0.849 129 L CB 1.719 43.769 42.059 -0.014 0.000 1.220 129 L HN 0.863 nan 8.230 nan 0.000 0.422 130 G N 3.274 112.075 108.800 0.002 0.000 2.634 130 G HA2 -0.393 3.565 3.960 -0.002 0.000 0.318 130 G HA3 -0.393 3.565 3.960 -0.002 0.000 0.318 130 G C 0.585 175.482 174.900 -0.006 0.000 1.207 130 G CA 0.576 45.676 45.100 -0.000 0.000 0.987 130 G HN 0.870 nan 8.290 nan 0.000 0.547 131 A N -0.839 121.977 122.820 -0.007 0.000 2.545 131 A HA 0.698 5.017 4.320 -0.002 0.000 0.277 131 A C 0.293 177.871 177.584 -0.009 0.000 1.301 131 A CA 0.718 52.748 52.037 -0.012 0.000 0.935 131 A CB 0.106 19.099 19.000 -0.012 0.000 1.093 131 A HN 1.385 nan 8.150 nan 0.000 0.519 132 L N 0.062 121.284 121.223 -0.003 0.000 2.325 132 L HA 0.703 5.042 4.340 -0.002 0.000 0.278 132 L C -0.456 176.427 176.870 0.022 0.000 1.023 132 L CA 0.004 54.848 54.840 0.007 0.000 0.811 132 L CB 1.988 44.048 42.059 0.002 0.000 1.249 132 L HN 0.017 nan 8.230 nan 0.000 0.431 133 S N 5.029 120.766 115.700 0.063 0.000 2.532 133 S HA 0.827 5.296 4.470 -0.002 0.000 0.299 133 S C -0.975 173.778 174.600 0.256 0.000 1.105 133 S CA -0.471 57.825 58.200 0.159 0.000 1.018 133 S CB 1.230 64.492 63.200 0.103 0.000 1.021 133 S HN 0.488 nan 8.310 nan 0.000 0.483 134 L N 2.080 123.423 121.223 0.199 0.000 2.388 134 L HA 0.988 5.326 4.340 -0.002 0.000 0.264 134 L C -0.361 176.275 176.870 -0.391 0.000 0.998 134 L CA -0.663 54.144 54.840 -0.054 0.000 0.817 134 L CB 2.025 43.970 42.059 -0.190 0.000 1.338 134 L HN 0.750 nan 8.230 nan 0.000 0.414 135 A N 1.113 123.526 122.820 -0.679 0.000 2.594 135 A HA 0.827 5.146 4.320 -0.002 0.000 0.295 135 A C -1.730 175.481 177.584 -0.623 0.000 1.071 135 A CA -0.420 51.034 52.037 -0.973 0.000 0.685 135 A CB 1.170 19.031 19.000 -1.898 0.000 1.285 135 A HN 0.358 nan 8.150 nan 0.000 0.405 136 F N 0.772 120.468 119.950 -0.423 0.000 2.385 136 F HA 0.626 5.152 4.527 -0.002 0.000 0.336 136 F C 1.089 176.658 175.800 -0.386 0.000 1.100 136 F CA -0.210 57.590 58.000 -0.333 0.000 1.116 136 F CB 2.018 40.855 39.000 -0.272 0.000 1.166 136 F HN 0.723 nan 8.300 nan 0.000 0.511 137 G N 1.279 109.726 108.800 -0.589 0.000 2.453 137 G HA2 0.442 4.400 3.960 -0.002 0.000 0.323 137 G HA3 0.442 4.400 3.960 -0.002 0.000 0.323 137 G C -1.360 173.076 174.900 -0.774 0.000 1.198 137 G CA -0.736 43.647 45.100 -1.196 0.000 0.959 137 G HN 0.456 nan 8.290 nan 0.000 0.482 138 Q N 0.480 119.997 119.800 -0.471 0.000 2.244 138 Q HA 0.438 4.777 4.340 -0.002 0.000 0.278 138 Q C 0.867 176.910 176.000 0.072 0.000 1.093 138 Q CA 0.807 56.367 55.803 -0.406 0.000 0.916 138 Q CB 1.148 29.612 28.738 -0.456 0.000 1.159 138 Q HN 0.567 nan 8.270 nan 0.000 0.384 139 A N 3.684 126.535 122.820 0.051 0.000 1.942 139 A HA 0.384 4.703 4.320 -0.002 0.000 0.209 139 A C 1.441 178.997 177.584 -0.047 0.000 1.214 139 A CA 0.697 52.782 52.037 0.080 0.000 0.686 139 A CB -0.566 18.427 19.000 -0.013 0.000 0.871 139 A HN 1.449 nan 8.150 nan 0.000 0.460 140 G N -1.376 107.371 108.800 -0.088 0.000 2.143 140 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.248 140 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.248 140 G C 0.610 175.426 174.900 -0.140 0.000 0.991 140 G CA 1.294 46.326 45.100 -0.114 0.000 0.689 140 G HN 0.893 nan 8.290 nan 0.000 0.522 141 H N -0.517 118.370 119.070 -0.303 0.000 2.497 141 H HA 0.637 5.192 4.556 -0.002 0.000 0.282 141 H C 1.038 176.125 175.328 -0.402 0.000 1.003 141 H CA 1.527 57.333 56.048 -0.404 0.000 1.307 141 H CB 0.151 29.560 29.762 -0.588 0.000 1.437 141 H HN 0.460 nan 8.280 nan 0.000 0.544 142 L N -0.770 120.168 121.223 -0.476 0.000 2.838 142 L HA 0.356 4.694 4.340 -0.002 0.000 0.266 142 L C -2.608 174.036 176.870 -0.376 0.000 1.040 142 L CA -2.470 52.077 54.840 -0.488 0.000 0.906 142 L CB 2.450 44.144 42.059 -0.608 0.000 1.501 142 L HN -0.110 nan 8.230 nan 0.000 0.407 143 P HA 0.134 nan 4.420 nan 0.000 0.264 143 P C 0.536 177.486 177.300 -0.583 0.000 1.229 143 P CA 0.918 63.685 63.100 -0.555 0.000 0.780 143 P CB 0.368 31.642 31.700 -0.710 0.000 0.808 144 G N 2.250 110.780 108.800 -0.451 0.000 2.141 144 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.242 144 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.242 144 G C 0.303 175.009 174.900 -0.324 0.000 0.982 144 G CA 0.120 44.925 45.100 -0.492 0.000 0.662 144 G HN 0.696 nan 8.290 nan 0.000 0.527 145 S N -0.455 115.127 115.700 -0.196 0.000 2.601 145 S HA 0.918 5.386 4.470 -0.002 0.000 0.271 145 S C 0.286 174.835 174.600 -0.084 0.000 1.305 145 S CA 0.776 58.868 58.200 -0.180 0.000 1.022 145 S CB 2.398 65.461 63.200 -0.229 0.000 0.940 145 S HN 2.072 nan 8.310 nan 0.000 0.525 146 A N 1.322 124.048 122.820 -0.158 0.000 2.588 146 A HA 0.794 5.113 4.320 -0.002 0.000 0.290 146 A C -0.957 176.628 177.584 0.002 0.000 1.136 146 A CA -1.112 50.871 52.037 -0.088 0.000 0.681 146 A CB 0.705 19.519 19.000 -0.310 0.000 1.282 146 A HN 1.313 nan 8.150 nan 0.000 0.421 147 F N -0.839 119.160 119.950 0.081 0.000 2.575 147 F HA 0.853 5.379 4.527 -0.003 0.000 0.330 147 F C -0.541 175.389 175.800 0.216 0.000 1.056 147 F CA -1.301 56.730 58.000 0.051 0.000 0.964 147 F CB 1.250 40.323 39.000 0.122 0.000 1.258 147 F HN 0.300 nan 8.300 nan 0.000 0.484 148 V N 2.268 122.434 119.914 0.420 0.000 2.483 148 V HA 0.532 4.651 4.120 -0.002 0.000 0.295 148 V C -0.511 175.766 176.094 0.305 0.000 1.035 148 V CA -0.872 61.607 62.300 0.298 0.000 0.896 148 V CB 1.529 33.534 31.823 0.304 0.000 0.986 148 V HN 0.725 nan 8.190 nan 0.000 0.447 149 V N 3.826 123.818 119.914 0.131 0.000 2.378 149 V HA 0.753 4.872 4.120 -0.002 0.000 0.288 149 V C 0.234 176.394 176.094 0.110 0.000 1.016 149 V CA -0.432 61.963 62.300 0.157 0.000 0.840 149 V CB 1.485 33.389 31.823 0.136 0.000 0.994 149 V HN 0.994 nan 8.190 nan 0.000 0.431 150 A N 4.631 127.533 122.820 0.137 0.000 2.304 150 A HA 0.810 5.129 4.320 -0.002 0.000 0.314 150 A C -0.611 177.049 177.584 0.126 0.000 1.187 150 A CA -0.552 51.555 52.037 0.115 0.000 0.810 150 A CB 1.498 20.543 19.000 0.075 0.000 1.183 150 A HN 0.587 nan 8.150 nan 0.000 0.487 151 Q N 1.441 121.327 119.800 0.143 0.000 2.340 151 Q HA 0.705 5.044 4.340 -0.002 0.000 0.268 151 Q C -0.520 175.506 176.000 0.044 0.000 1.031 151 Q CA -0.025 55.833 55.803 0.092 0.000 0.804 151 Q CB 1.927 30.723 28.738 0.096 0.000 1.286 151 Q HN 1.429 nan 8.270 nan 0.000 0.448 152 G N 1.692 110.504 108.800 0.020 0.000 2.387 152 G HA2 0.302 4.261 3.960 -0.002 0.000 0.294 152 G HA3 0.302 4.261 3.960 -0.002 0.000 0.294 152 G C -1.202 173.697 174.900 -0.001 0.000 1.509 152 G CA -0.445 44.657 45.100 0.003 0.000 0.806 152 G HN 0.617 nan 8.290 nan 0.000 0.546 153 E N -1.069 119.126 120.200 -0.008 0.000 2.440 153 E HA -0.218 4.131 4.350 -0.002 0.000 0.246 153 E C 1.381 177.976 176.600 -0.009 0.000 1.165 153 E CA 1.377 57.772 56.400 -0.008 0.000 0.726 153 E CB -1.240 28.457 29.700 -0.006 0.000 1.271 153 E HN 2.473 nan 8.360 nan 0.000 0.397 154 G N 0.084 108.876 108.800 -0.012 0.000 2.258 154 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.274 154 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.274 154 G C 0.138 175.034 174.900 -0.007 0.000 1.021 154 G CA 1.058 46.150 45.100 -0.013 0.000 0.798 154 G HN 0.246 nan 8.290 nan 0.000 0.507 155 R N -1.223 119.277 120.500 -0.000 0.000 2.867 155 R HA 0.760 5.099 4.340 -0.002 0.000 0.268 155 R C -0.966 175.346 176.300 0.020 0.000 1.014 155 R CA -0.552 55.551 56.100 0.006 0.000 0.946 155 R CB 1.680 31.983 30.300 0.005 0.000 1.208 155 R HN 0.119 nan 8.270 nan 0.000 0.477 156 T N 1.865 116.434 114.554 0.026 0.000 2.949 156 T HA 0.355 4.704 4.350 -0.002 0.000 0.300 156 T C -1.084 173.647 174.700 0.050 0.000 0.988 156 T CA -0.565 61.563 62.100 0.047 0.000 0.993 156 T CB 1.251 70.147 68.868 0.047 0.000 0.984 156 T HN 0.329 nan 8.240 nan 0.000 0.442 157 L N 4.234 125.500 121.223 0.071 0.000 2.330 157 L HA 0.931 5.269 4.340 -0.002 0.000 0.271 157 L C -1.335 175.612 176.870 0.128 0.000 1.013 157 L CA -0.590 54.297 54.840 0.080 0.000 0.816 157 L CB 1.732 43.832 42.059 0.068 0.000 1.287 157 L HN 0.445 nan 8.230 nan 0.000 0.435 158 V N 4.539 124.541 119.914 0.147 0.000 2.569 158 V HA 0.331 4.449 4.120 -0.002 0.000 0.301 158 V C -1.389 174.892 176.094 0.311 0.000 1.044 158 V CA -0.494 61.941 62.300 0.226 0.000 0.874 158 V CB 1.470 33.373 31.823 0.133 0.000 1.002 158 V HN 0.723 nan 8.190 nan 0.000 0.424 159 Y N 3.999 124.437 120.300 0.231 0.000 2.334 159 Y HA 0.359 4.907 4.550 -0.002 0.000 0.336 159 Y C 1.442 177.516 175.900 0.291 0.000 0.960 159 Y CA -0.111 58.106 58.100 0.196 0.000 1.164 159 Y CB 2.164 40.722 38.460 0.164 0.000 1.155 159 Y HN 0.763 nan 8.280 nan 0.000 0.478 160 S N 4.040 119.706 115.700 -0.057 0.000 2.406 160 S HA 0.194 4.663 4.470 -0.002 0.000 0.228 160 S C 1.280 175.561 174.600 -0.531 0.000 1.020 160 S CA 0.767 58.793 58.200 -0.289 0.000 0.965 160 S CB -0.696 62.193 63.200 -0.518 0.000 0.798 160 S HN 1.455 nan 8.310 nan 0.000 0.488 161 G N 1.585 109.780 108.800 -1.007 0.000 2.552 161 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.265 161 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.265 161 G C -1.191 173.495 174.900 -0.358 0.000 1.234 161 G CA 0.181 44.906 45.100 -0.625 0.000 0.944 161 G HN 0.524 nan 8.290 nan 0.000 0.568 162 D N 0.996 121.160 120.400 -0.394 0.000 2.280 162 D HA 0.575 5.214 4.640 -0.002 0.000 0.236 162 D C 0.564 176.489 176.300 -0.625 0.000 1.082 162 D CA -0.178 53.444 54.000 -0.629 0.000 0.834 162 D CB 1.178 41.278 40.800 -1.166 0.000 1.100 162 D HN 0.504 nan 8.370 nan 0.000 0.486 163 L N 1.481 122.393 121.223 -0.518 0.000 2.350 163 L HA 0.497 4.835 4.340 -0.002 0.000 0.275 163 L C 1.359 178.061 176.870 -0.280 0.000 1.099 163 L CA -0.653 53.916 54.840 -0.451 0.000 0.808 163 L CB 1.223 42.909 42.059 -0.622 0.000 1.149 163 L HN 0.299 nan 8.230 nan 0.000 0.442 164 G N 0.809 109.501 108.800 -0.179 0.000 2.528 164 G HA2 0.090 4.048 3.960 -0.002 0.000 0.289 164 G HA3 0.090 4.048 3.960 -0.002 0.000 0.289 164 G C -0.405 174.445 174.900 -0.084 0.000 1.192 164 G CA -0.588 44.454 45.100 -0.096 0.000 0.921 164 G HN 0.783 nan 8.290 nan 0.000 0.512 165 N N -0.398 118.255 118.700 -0.080 0.000 2.448 165 N HA 0.062 4.800 4.740 -0.002 0.000 0.250 165 N C 1.615 177.074 175.510 -0.085 0.000 1.136 165 N CA -0.488 52.521 53.050 -0.068 0.000 0.953 165 N CB 0.239 38.654 38.487 -0.121 0.000 1.251 165 N HN 0.549 nan 8.380 nan 0.000 0.502 166 R N 2.279 122.752 120.500 -0.045 0.000 2.395 166 R HA -0.064 4.274 4.340 -0.002 0.000 0.202 166 R C 0.369 176.651 176.300 -0.029 0.000 1.088 166 R CA 1.028 57.108 56.100 -0.033 0.000 1.090 166 R CB -0.040 30.262 30.300 0.004 0.000 0.876 166 R HN 0.613 nan 8.270 nan 0.000 0.477 167 E N 0.690 120.857 120.200 -0.055 0.000 2.340 167 E HA 0.055 4.404 4.350 -0.002 0.000 0.198 167 E C -0.104 176.409 176.600 -0.145 0.000 0.961 167 E CA -0.050 56.342 56.400 -0.014 0.000 0.905 167 E CB 0.393 30.132 29.700 0.065 0.000 0.884 167 E HN 0.352 nan 8.360 nan 0.000 0.491 168 K N 0.993 121.126 120.400 -0.445 0.000 2.188 168 K HA -0.001 4.318 4.320 -0.002 0.000 0.246 168 K C 0.023 176.450 176.600 -0.288 0.000 1.026 168 K CA 0.284 56.044 56.287 -0.878 0.000 0.871 168 K CB 0.320 32.435 32.500 -0.642 0.000 1.042 168 K HN -0.101 nan 8.250 nan 0.000 0.509 169 D N -0.410 119.920 120.400 -0.116 0.000 2.449 169 D HA 0.019 4.657 4.640 -0.002 0.000 0.210 169 D C 1.501 177.750 176.300 -0.085 0.000 1.094 169 D CA 0.192 54.222 54.000 0.049 0.000 0.846 169 D CB 0.346 41.329 40.800 0.304 0.000 1.003 169 D HN 0.136 nan 8.370 nan 0.000 0.504 170 V N 0.627 120.453 119.914 -0.147 0.000 2.283 170 V HA -0.072 4.047 4.120 -0.002 0.000 0.243 170 V C 0.799 176.919 176.094 0.043 0.000 1.039 170 V CA 0.945 63.145 62.300 -0.166 0.000 1.016 170 V CB -0.158 31.652 31.823 -0.022 0.000 0.650 170 V HN 0.079 nan 8.190 nan 0.000 0.449 171 L N 1.380 122.610 121.223 0.013 0.000 2.399 171 L HA 0.404 4.743 4.340 -0.002 0.000 0.266 171 L C -2.094 174.754 176.870 -0.037 0.000 1.114 171 L CA -2.225 52.612 54.840 -0.005 0.000 0.804 171 L CB 0.012 42.023 42.059 -0.079 0.000 1.146 171 L HN 0.090 nan 8.230 nan 0.000 0.451 172 P HA 0.057 nan 4.420 nan 0.000 0.271 172 P C -0.952 176.311 177.300 -0.062 0.000 1.218 172 P CA -0.532 62.532 63.100 -0.060 0.000 0.780 172 P CB 0.570 32.213 31.700 -0.095 0.000 0.901 173 D N 3.239 123.616 120.400 -0.038 0.000 2.472 173 D HA 0.092 4.731 4.640 -0.002 0.000 0.237 173 D C -1.886 174.415 176.300 0.001 0.000 1.141 173 D CA -0.478 53.513 54.000 -0.015 0.000 0.875 173 D CB -0.680 40.123 40.800 0.006 0.000 1.192 173 D HN 0.249 nan 8.370 nan 0.000 0.450 174 P HA 0.013 nan 4.420 nan 0.000 0.270 174 P C -0.284 177.127 177.300 0.186 0.000 1.223 174 P CA -0.124 63.045 63.100 0.114 0.000 0.785 174 P CB 0.603 32.362 31.700 0.099 0.000 0.923 175 S N 1.627 117.508 115.700 0.303 0.000 2.617 175 S HA 0.376 4.845 4.470 -0.002 0.000 0.283 175 S C -0.179 174.565 174.600 0.239 0.000 1.189 175 S CA -0.774 57.577 58.200 0.251 0.000 1.036 175 S CB -0.002 63.351 63.200 0.256 0.000 1.014 175 S HN 0.246 nan 8.310 nan 0.000 0.522 176 L N 4.415 125.659 121.223 0.035 0.000 2.456 176 L HA 0.344 4.683 4.340 -0.002 0.000 0.272 176 L C -1.612 175.066 176.870 -0.320 0.000 1.189 176 L CA -1.593 53.104 54.840 -0.238 0.000 0.846 176 L CB 0.551 42.501 42.059 -0.182 0.000 1.111 176 L HN 0.624 nan 8.230 nan 0.000 0.475 177 P HA 0.283 nan 4.420 nan 0.000 0.276 177 P C -2.671 174.448 177.300 -0.301 0.000 1.252 177 P CA -1.459 61.231 63.100 -0.683 0.000 0.802 177 P CB 0.214 31.108 31.700 -1.343 0.000 1.035 178 P HA 0.182 nan 4.420 nan 0.000 0.276 178 P C -0.382 176.863 177.300 -0.092 0.000 1.261 178 P CA -0.563 62.514 63.100 -0.039 0.000 0.800 178 P CB 0.503 32.244 31.700 0.069 0.000 1.066 179 L N 1.073 122.255 121.223 -0.067 0.000 2.500 179 L HA 0.362 4.701 4.340 -0.002 0.000 0.272 179 L C -0.133 176.713 176.870 -0.040 0.000 1.149 179 L CA 0.186 54.984 54.840 -0.070 0.000 0.897 179 L CB -1.072 40.957 42.059 -0.051 0.000 1.178 179 L HN 0.494 nan 8.230 nan 0.000 0.473 180 A N 3.837 126.628 122.820 -0.048 0.000 2.356 180 A HA 0.512 4.830 4.320 -0.002 0.000 0.323 180 A C 0.509 178.085 177.584 -0.013 0.000 1.119 180 A CA -0.624 51.404 52.037 -0.015 0.000 0.790 180 A CB 0.668 19.668 19.000 -0.000 0.000 1.273 180 A HN 0.713 nan 8.150 nan 0.000 0.452 181 D N -0.514 119.886 120.400 0.000 0.000 2.371 181 D HA 0.149 4.788 4.640 -0.002 0.000 0.221 181 D C -0.302 175.998 176.300 -0.001 0.000 0.986 181 D CA 1.250 55.249 54.000 -0.002 0.000 0.899 181 D CB 0.126 40.926 40.800 0.001 0.000 0.902 181 D HN 0.285 nan 8.370 nan 0.000 0.530 182 L N -0.270 120.957 121.223 0.006 0.000 2.705 182 L HA 0.230 4.569 4.340 -0.002 0.000 0.260 182 L C -1.897 174.991 176.870 0.029 0.000 0.921 182 L CA -0.565 54.281 54.840 0.011 0.000 0.948 182 L CB 1.927 43.989 42.059 0.006 0.000 1.427 182 L HN -0.339 nan 8.230 nan 0.000 0.432 183 V N 5.669 125.604 119.914 0.035 0.000 2.326 183 V HA 0.425 4.544 4.120 -0.002 0.000 0.281 183 V C -0.339 175.816 176.094 0.102 0.000 1.015 183 V CA -0.472 61.875 62.300 0.078 0.000 0.823 183 V CB 1.407 33.267 31.823 0.062 0.000 1.009 183 V HN 0.666 nan 8.190 nan 0.000 0.436 184 L N 5.955 127.254 121.223 0.127 0.000 2.295 184 L HA 0.753 5.091 4.340 -0.002 0.000 0.288 184 L C 0.358 177.353 176.870 0.208 0.000 1.079 184 L CA 0.472 55.369 54.840 0.095 0.000 0.830 184 L CB 0.224 42.277 42.059 -0.010 0.000 1.200 184 L HN 0.724 nan 8.230 nan 0.000 0.438 185 A N 4.133 127.040 122.820 0.144 0.000 2.386 185 A HA 0.751 5.070 4.320 -0.002 0.000 0.308 185 A C -0.601 177.024 177.584 0.069 0.000 1.128 185 A CA -0.673 51.431 52.037 0.112 0.000 0.789 185 A CB 0.980 20.065 19.000 0.142 0.000 1.325 185 A HN 0.750 nan 8.150 nan 0.000 0.437 186 E N -0.386 119.805 120.200 -0.015 0.000 2.342 186 E HA 0.582 4.931 4.350 -0.002 0.000 0.257 186 E C 0.316 176.911 176.600 -0.009 0.000 1.150 186 E CA -0.167 56.228 56.400 -0.008 0.000 0.926 186 E CB 0.949 30.529 29.700 -0.200 0.000 1.074 186 E HN 0.887 nan 8.360 nan 0.000 0.449 187 G N 0.579 109.393 108.800 0.024 0.000 5.414 187 G HA2 0.050 4.009 3.960 -0.002 0.000 0.202 187 G HA3 0.050 4.009 3.960 -0.002 0.000 0.202 187 G C 0.361 175.254 174.900 -0.011 0.000 0.727 187 G CA -0.035 45.073 45.100 0.013 0.000 0.670 187 G HN 0.469 nan 8.290 nan 0.000 0.442 188 T N -0.029 114.498 114.554 -0.044 0.000 2.737 188 T HA -0.163 4.185 4.350 -0.002 0.000 0.269 188 T C 0.839 175.358 174.700 -0.301 0.000 1.040 188 T CA 1.270 63.258 62.100 -0.187 0.000 1.142 188 T CB -0.130 68.497 68.868 -0.402 0.000 0.861 188 T HN 0.362 nan 8.240 nan 0.000 0.456 189 Y N 0.707 120.945 120.300 -0.103 0.000 2.631 189 Y HA 0.516 5.065 4.550 -0.002 0.000 0.361 189 Y C 1.552 177.406 175.900 -0.076 0.000 0.941 189 Y CA -1.068 56.980 58.100 -0.088 0.000 1.327 189 Y CB 0.375 38.770 38.460 -0.109 0.000 1.299 189 Y HN 0.155 nan 8.280 nan 0.000 0.578 190 G N -0.407 108.410 108.800 0.028 0.000 2.813 190 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.209 190 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.209 190 G C 1.151 176.063 174.900 0.019 0.000 1.150 190 G CA 0.746 45.860 45.100 0.024 0.000 0.785 190 G HN 0.494 nan 8.290 nan 0.000 0.535 191 D N -0.153 120.257 120.400 0.016 0.000 2.305 191 D HA 0.019 4.657 4.640 -0.002 0.000 0.206 191 D C 1.231 177.549 176.300 0.029 0.000 0.974 191 D CA 0.214 54.225 54.000 0.018 0.000 0.871 191 D CB 0.254 41.060 40.800 0.009 0.000 0.947 191 D HN 0.368 nan 8.370 nan 0.000 0.516 192 R N -0.791 119.732 120.500 0.039 0.000 2.829 192 R HA 0.300 4.639 4.340 -0.002 0.000 0.283 192 R C -3.500 172.767 176.300 -0.055 0.000 1.013 192 R CA -1.077 55.032 56.100 0.014 0.000 0.848 192 R CB -0.172 30.147 30.300 0.033 0.000 1.291 192 R HN -0.145 nan 8.270 nan 0.000 0.496 193 P HA 0.396 nan 4.420 nan 0.000 0.297 193 P C -0.636 176.495 177.300 -0.281 0.000 1.307 193 P CA -0.312 62.666 63.100 -0.204 0.000 0.773 193 P CB 0.939 32.599 31.700 -0.066 0.000 1.265 194 H N -0.816 118.235 119.070 -0.033 0.000 2.630 194 H HA 0.339 4.894 4.556 -0.002 0.000 0.343 194 H C 0.673 176.002 175.328 0.001 0.000 1.232 194 H CA -0.588 55.439 56.048 -0.036 0.000 1.294 194 H CB 0.707 30.413 29.762 -0.094 0.000 1.746 194 H HN 0.256 nan 8.280 nan 0.000 0.593 195 R N 1.268 121.859 120.500 0.151 0.000 2.491 195 R HA 0.187 4.526 4.340 -0.002 0.000 0.283 195 R C -2.492 173.854 176.300 0.077 0.000 1.072 195 R CA -1.910 54.238 56.100 0.079 0.000 1.048 195 R CB -0.868 29.456 30.300 0.041 0.000 0.983 195 R HN 0.307 nan 8.270 nan 0.000 0.450 196 P HA -0.117 nan 4.420 nan 0.000 0.261 196 P C 0.432 177.778 177.300 0.077 0.000 1.173 196 P CA 0.424 63.569 63.100 0.075 0.000 0.760 196 P CB 0.094 31.823 31.700 0.048 0.000 0.783 197 Y N 5.031 125.319 120.300 -0.019 0.000 2.139 197 Y HA -0.361 4.187 4.550 -0.002 0.000 0.282 197 Y C 2.223 178.100 175.900 -0.039 0.000 1.179 197 Y CA 1.481 59.552 58.100 -0.047 0.000 1.161 197 Y CB 0.018 38.482 38.460 0.007 0.000 0.970 197 Y HN 0.280 nan 8.280 nan 0.000 0.511 198 R N 0.295 120.757 120.500 -0.063 0.000 2.132 198 R HA -0.272 4.067 4.340 -0.002 0.000 0.233 198 R C 2.307 178.501 176.300 -0.178 0.000 1.125 198 R CA 2.355 58.374 56.100 -0.136 0.000 0.914 198 R CB -0.843 29.446 30.300 -0.019 0.000 0.845 198 R HN 0.647 nan 8.270 nan 0.000 0.431 199 E N 0.292 120.430 120.200 -0.103 0.000 2.209 199 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 199 E C 1.462 177.981 176.600 -0.135 0.000 0.993 199 E CA 1.684 58.027 56.400 -0.094 0.000 0.819 199 E CB -0.305 29.366 29.700 -0.048 0.000 0.745 199 E HN 0.210 nan 8.360 nan 0.000 0.477 200 T N 0.655 115.091 114.554 -0.197 0.000 2.867 200 T HA -0.076 4.272 4.350 -0.002 0.000 0.268 200 T C 1.928 176.442 174.700 -0.311 0.000 1.057 200 T CA 1.214 63.149 62.100 -0.276 0.000 1.136 200 T CB -0.033 68.601 68.868 -0.391 0.000 0.874 200 T HN 0.077 nan 8.240 nan 0.000 0.466 201 V N 1.251 120.950 119.914 -0.359 0.000 2.346 201 V HA -0.062 4.057 4.120 -0.002 0.000 0.244 201 V C 2.585 178.600 176.094 -0.130 0.000 1.037 201 V CA 1.298 63.452 62.300 -0.243 0.000 1.029 201 V CB -0.494 31.093 31.823 -0.393 0.000 0.663 201 V HN 0.331 nan 8.190 nan 0.000 0.454 202 R N -0.061 120.343 120.500 -0.160 0.000 2.127 202 R HA -0.233 4.106 4.340 -0.002 0.000 0.238 202 R C 2.334 178.585 176.300 -0.082 0.000 1.134 202 R CA 1.899 57.927 56.100 -0.119 0.000 0.975 202 R CB -0.202 30.041 30.300 -0.095 0.000 0.865 202 R HN 0.666 nan 8.270 nan 0.000 0.447 203 E N 0.090 120.252 120.200 -0.062 0.000 2.076 203 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 203 E C 1.683 178.278 176.600 -0.008 0.000 0.979 203 E CA 0.530 56.903 56.400 -0.045 0.000 0.807 203 E CB -0.110 29.567 29.700 -0.038 0.000 0.761 203 E HN 0.278 nan 8.360 nan 0.000 0.454 204 F N 1.136 121.030 119.950 -0.093 0.000 2.202 204 F HA -0.187 4.339 4.527 -0.002 0.000 0.301 204 F C 1.752 177.533 175.800 -0.031 0.000 1.082 204 F CA 1.121 59.117 58.000 -0.007 0.000 1.313 204 F CB 0.141 39.233 39.000 0.152 0.000 1.024 204 F HN 0.033 nan 8.300 nan 0.000 0.495 205 L N -0.170 120.970 121.223 -0.138 0.000 2.109 205 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 205 L C 2.236 178.976 176.870 -0.216 0.000 1.086 205 L CA 1.219 55.919 54.840 -0.234 0.000 0.760 205 L CB -0.649 41.311 42.059 -0.164 0.000 0.910 205 L HN 0.132 nan 8.230 nan 0.000 0.437 206 E N 0.392 120.495 120.200 -0.162 0.000 2.150 206 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 206 E C 2.212 178.713 176.600 -0.165 0.000 0.985 206 E CA 0.997 57.316 56.400 -0.136 0.000 0.814 206 E CB 0.008 29.647 29.700 -0.102 0.000 0.752 206 E HN 0.514 nan 8.360 nan 0.000 0.466 207 I N 0.777 121.211 120.570 -0.227 0.000 2.676 207 I HA -0.200 3.969 4.170 -0.002 0.000 0.259 207 I C 2.043 178.021 176.117 -0.231 0.000 1.194 207 I CA 0.628 61.767 61.300 -0.267 0.000 1.473 207 I CB -0.056 37.720 38.000 -0.373 0.000 1.096 207 I HN 0.097 nan 8.210 nan 0.000 0.443 208 L N 0.206 121.249 121.223 -0.301 0.000 2.062 208 L HA -0.094 4.245 4.340 -0.002 0.000 0.202 208 L C 2.517 179.289 176.870 -0.164 0.000 1.079 208 L CA 1.149 55.823 54.840 -0.275 0.000 0.755 208 L CB -0.570 41.247 42.059 -0.405 0.000 0.913 208 L HN 0.124 nan 8.230 nan 0.000 0.445 209 E N 0.251 120.359 120.200 -0.154 0.000 2.331 209 E HA -0.274 4.074 4.350 -0.002 0.000 0.199 209 E C 1.905 178.461 176.600 -0.074 0.000 1.008 209 E CA 0.967 57.306 56.400 -0.102 0.000 0.843 209 E CB 0.267 29.909 29.700 -0.095 0.000 0.761 209 E HN 0.125 nan 8.360 nan 0.000 0.507 210 K N -0.001 120.351 120.400 -0.079 0.000 1.995 210 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 210 K C 2.095 178.676 176.600 -0.033 0.000 1.041 210 K CA 2.223 58.480 56.287 -0.050 0.000 0.942 210 K CB -0.758 31.711 32.500 -0.051 0.000 0.731 210 K HN 0.144 nan 8.250 nan 0.000 0.439 211 T N -0.637 113.897 114.554 -0.033 0.000 2.962 211 T HA -0.029 4.320 4.350 -0.002 0.000 0.270 211 T C 1.876 176.567 174.700 -0.014 0.000 1.088 211 T CA 1.089 63.183 62.100 -0.010 0.000 1.127 211 T CB -0.237 68.634 68.868 0.005 0.000 0.883 211 T HN 0.156 nan 8.240 nan 0.000 0.493 212 L N 0.554 121.758 121.223 -0.030 0.000 2.249 212 L HA 0.111 4.449 4.340 -0.002 0.000 0.207 212 L C 2.894 179.754 176.870 -0.017 0.000 1.090 212 L CA 0.622 55.449 54.840 -0.022 0.000 0.802 212 L CB -0.395 41.642 42.059 -0.037 0.000 0.947 212 L HN 0.253 nan 8.230 nan 0.000 0.453 213 S N -0.008 115.679 115.700 -0.023 0.000 2.474 213 S HA -0.167 4.301 4.470 -0.002 0.000 0.235 213 S C 1.303 175.897 174.600 -0.010 0.000 0.997 213 S CA 0.871 59.061 58.200 -0.017 0.000 0.949 213 S CB -0.208 62.980 63.200 -0.021 0.000 0.766 213 S HN 0.559 nan 8.310 nan 0.000 0.517 214 Q N 0.244 120.040 119.800 -0.007 0.000 2.268 214 Q HA 0.472 4.810 4.340 -0.002 0.000 0.289 214 Q C 0.660 176.660 176.000 0.001 0.000 0.893 214 Q CA -0.020 55.782 55.803 -0.002 0.000 1.057 214 Q CB -0.162 28.576 28.738 -0.000 0.000 1.173 214 Q HN 0.213 nan 8.270 nan 0.000 0.449 215 G N 0.195 108.996 108.800 0.002 0.000 2.361 215 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.294 215 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.294 215 G C 0.310 175.215 174.900 0.008 0.000 1.004 215 G CA 0.246 45.350 45.100 0.006 0.000 0.870 215 G HN 0.720 nan 8.290 nan 0.000 0.510 216 G N -1.190 107.615 108.800 0.008 0.000 2.491 216 G HA2 0.652 4.611 3.960 -0.002 0.000 0.327 216 G HA3 0.652 4.611 3.960 -0.002 0.000 0.327 216 G C -0.145 174.767 174.900 0.019 0.000 1.189 216 G CA -0.890 44.218 45.100 0.012 0.000 0.956 216 G HN 0.384 nan 8.290 nan 0.000 0.491 217 K N -0.623 119.791 120.400 0.024 0.000 2.123 217 K HA 0.488 4.807 4.320 -0.002 0.000 0.259 217 K C -0.807 175.816 176.600 0.038 0.000 0.960 217 K CA -0.700 55.609 56.287 0.037 0.000 0.872 217 K CB 2.585 35.109 32.500 0.040 0.000 1.079 217 K HN 0.134 nan 8.250 nan 0.000 0.440 218 V N 4.043 123.986 119.914 0.047 0.000 2.205 218 V HA 0.108 4.227 4.120 -0.002 0.000 0.263 218 V C -0.599 175.535 176.094 0.066 0.000 1.138 218 V CA -0.711 61.618 62.300 0.047 0.000 1.059 218 V CB -0.181 31.651 31.823 0.015 0.000 1.232 218 V HN 0.566 nan 8.190 nan 0.000 0.469 219 L N 3.867 125.120 121.223 0.050 0.000 2.584 219 L HA 0.144 4.483 4.340 -0.002 0.000 0.272 219 L C 0.141 177.019 176.870 0.013 0.000 1.195 219 L CA 1.172 56.032 54.840 0.033 0.000 0.920 219 L CB -0.198 41.870 42.059 0.015 0.000 1.173 219 L HN 0.395 nan 8.230 nan 0.000 0.489 220 I N 6.480 127.068 120.570 0.029 0.000 2.537 220 I HA 0.260 4.429 4.170 -0.002 0.000 0.276 220 I C -2.180 173.944 176.117 0.012 0.000 1.063 220 I CA -1.731 59.600 61.300 0.052 0.000 1.144 220 I CB 1.544 39.628 38.000 0.140 0.000 1.252 220 I HN 0.419 nan 8.210 nan 0.000 0.480 221 P HA 0.158 nan 4.420 nan 0.000 0.276 221 P C -0.389 176.918 177.300 0.012 0.000 1.243 221 P CA 0.231 63.330 63.100 -0.002 0.000 0.768 221 P CB 1.179 32.905 31.700 0.044 0.000 0.856 222 T N 0.154 114.681 114.554 -0.046 0.000 2.841 222 T HA 0.605 4.954 4.350 -0.002 0.000 0.296 222 T C -0.350 174.286 174.700 -0.107 0.000 1.166 222 T CA -0.704 61.377 62.100 -0.032 0.000 1.007 222 T CB 0.593 69.488 68.868 0.046 0.000 1.253 222 T HN -0.001 nan 8.240 nan 0.000 0.511 223 F N 0.622 120.616 119.950 0.075 0.000 2.382 223 F HA 0.596 5.121 4.527 -0.002 0.000 0.331 223 F C 1.805 177.637 175.800 0.052 0.000 1.121 223 F CA -0.353 57.696 58.000 0.081 0.000 1.183 223 F CB 0.685 39.753 39.000 0.114 0.000 1.207 223 F HN 0.874 nan 8.300 nan 0.000 0.555 224 A N 1.727 124.685 122.820 0.230 0.000 1.970 224 A HA 0.032 4.351 4.320 -0.002 0.000 0.216 224 A C 1.929 179.572 177.584 0.098 0.000 1.170 224 A CA 1.048 53.157 52.037 0.119 0.000 0.645 224 A CB -0.735 18.319 19.000 0.089 0.000 0.816 224 A HN 0.576 nan 8.150 nan 0.000 0.447 225 V N -0.299 119.712 119.914 0.162 0.000 2.227 225 V HA -0.149 3.969 4.120 -0.002 0.000 0.238 225 V C 2.442 178.572 176.094 0.060 0.000 1.039 225 V CA 2.123 64.482 62.300 0.098 0.000 0.990 225 V CB -0.412 31.476 31.823 0.108 0.000 0.635 225 V HN 0.657 nan 8.190 nan 0.000 0.453 226 E N -1.008 119.226 120.200 0.056 0.000 2.485 226 E HA 0.011 4.360 4.350 -0.002 0.000 0.213 226 E C 2.168 178.801 176.600 0.056 0.000 0.923 226 E CA -0.113 56.322 56.400 0.057 0.000 1.054 226 E CB 0.444 30.113 29.700 -0.052 0.000 1.077 226 E HN 0.260 nan 8.360 nan 0.000 0.509 227 R N 1.409 121.965 120.500 0.095 0.000 2.062 227 R HA 0.052 4.390 4.340 -0.002 0.000 0.231 227 R C 2.085 178.418 176.300 0.056 0.000 1.136 227 R CA 1.970 58.138 56.100 0.113 0.000 0.948 227 R CB -0.917 29.572 30.300 0.314 0.000 0.845 227 R HN 0.121 nan 8.270 nan 0.000 0.430 228 A N 1.288 124.148 122.820 0.066 0.000 1.849 228 A HA -0.247 4.071 4.320 -0.002 0.000 0.217 228 A C 1.904 179.480 177.584 -0.013 0.000 1.202 228 A CA 2.060 54.105 52.037 0.013 0.000 0.629 228 A CB -0.838 18.163 19.000 0.001 0.000 0.834 228 A HN 0.566 nan 8.150 nan 0.000 0.447 229 Q N -0.107 119.649 119.800 -0.073 0.000 2.291 229 Q HA -0.213 4.126 4.340 -0.002 0.000 0.206 229 Q C 1.657 177.754 176.000 0.161 0.000 0.976 229 Q CA 1.651 57.400 55.803 -0.091 0.000 0.875 229 Q CB -0.595 27.807 28.738 -0.560 0.000 0.927 229 Q HN 0.902 nan 8.270 nan 0.000 0.450 230 E N 0.609 120.888 120.200 0.131 0.000 2.107 230 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 230 E C 1.905 178.580 176.600 0.125 0.000 0.982 230 E CA 0.377 56.902 56.400 0.208 0.000 0.809 230 E CB 0.168 29.916 29.700 0.080 0.000 0.756 230 E HN 0.194 nan 8.360 nan 0.000 0.459 231 I N 1.536 122.070 120.570 -0.060 0.000 2.208 231 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 231 I C 2.416 178.582 176.117 0.083 0.000 1.097 231 I CA 1.195 62.397 61.300 -0.164 0.000 1.363 231 I CB -1.041 36.856 38.000 -0.172 0.000 1.051 231 I HN 0.305 nan 8.210 nan 0.000 0.413 232 L N -0.823 120.487 121.223 0.145 0.000 2.127 232 L HA -0.280 4.058 4.340 -0.002 0.000 0.211 232 L C 2.671 179.686 176.870 0.241 0.000 1.089 232 L CA 1.411 56.366 54.840 0.192 0.000 0.757 232 L CB -0.956 41.218 42.059 0.192 0.000 0.899 232 L HN 0.197 nan 8.230 nan 0.000 0.434 233 Y N 0.420 120.819 120.300 0.165 0.000 2.224 233 Y HA -0.199 4.349 4.550 -0.002 0.000 0.289 233 Y C 2.374 178.350 175.900 0.128 0.000 1.146 233 Y CA 1.430 59.550 58.100 0.034 0.000 1.182 233 Y CB -0.180 38.278 38.460 -0.002 0.000 0.983 233 Y HN -0.156 nan 8.280 nan 0.000 0.524 234 V N -0.342 119.706 119.914 0.225 0.000 2.307 234 V HA -0.284 3.834 4.120 -0.002 0.000 0.245 234 V C 2.256 178.471 176.094 0.202 0.000 1.045 234 V CA 1.569 64.037 62.300 0.281 0.000 1.024 234 V CB -0.826 31.232 31.823 0.391 0.000 0.651 234 V HN 0.302 nan 8.190 nan 0.000 0.449 235 L N -1.094 120.246 121.223 0.195 0.000 2.261 235 L HA -0.182 4.157 4.340 -0.002 0.000 0.216 235 L C 2.136 179.020 176.870 0.024 0.000 1.114 235 L CA 1.901 56.816 54.840 0.125 0.000 0.777 235 L CB -1.055 41.085 42.059 0.136 0.000 0.910 235 L HN 0.491 nan 8.230 nan 0.000 0.440 236 Y N 0.127 120.347 120.300 -0.134 0.000 2.230 236 Y HA -0.127 4.422 4.550 -0.002 0.000 0.294 236 Y C 2.488 178.201 175.900 -0.311 0.000 1.120 236 Y CA 1.444 59.408 58.100 -0.226 0.000 1.129 236 Y CB -0.168 38.114 38.460 -0.297 0.000 1.040 236 Y HN 0.219 nan 8.280 nan 0.000 0.519 237 T N -2.517 111.855 114.554 -0.304 0.000 3.194 237 T HA 0.046 4.395 4.350 -0.002 0.000 0.251 237 T C 0.471 174.766 174.700 -0.676 0.000 1.132 237 T CA 0.918 62.721 62.100 -0.495 0.000 1.028 237 T CB -0.297 68.184 68.868 -0.645 0.000 0.976 237 T HN 0.517 nan 8.240 nan 0.000 0.535 238 H N -1.201 117.782 119.070 -0.144 0.000 3.935 238 H HA 0.303 4.858 4.556 -0.002 0.000 0.264 238 H C 1.993 177.065 175.328 -0.427 0.000 1.148 238 H CA 0.122 56.024 56.048 -0.242 0.000 1.177 238 H CB 0.032 29.719 29.762 -0.125 0.000 1.511 238 H HN 0.453 nan 8.280 nan 0.000 0.745 239 G N 1.315 110.011 108.800 -0.173 0.000 3.028 239 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.205 239 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.205 239 G C 1.220 176.013 174.900 -0.178 0.000 1.182 239 G CA 0.726 45.725 45.100 -0.168 0.000 0.860 239 G HN 0.534 nan 8.290 nan 0.000 0.507 240 H N -0.068 118.944 119.070 -0.098 0.000 2.384 240 H HA 0.020 4.574 4.556 -0.002 0.000 0.300 240 H C 2.114 177.404 175.328 -0.064 0.000 1.057 240 H CA 0.935 56.922 56.048 -0.102 0.000 1.370 240 H CB -0.227 29.467 29.762 -0.113 0.000 1.417 240 H HN 0.391 nan 8.280 nan 0.000 0.527 241 R N 1.405 121.767 120.500 -0.231 0.000 2.423 241 R HA 0.246 4.585 4.340 -0.002 0.000 0.248 241 R C -0.617 175.621 176.300 -0.103 0.000 1.019 241 R CA -0.065 56.021 56.100 -0.024 0.000 1.119 241 R CB -0.241 30.034 30.300 -0.042 0.000 1.176 241 R HN 0.277 nan 8.270 nan 0.000 0.526 242 L N 2.206 123.358 121.223 -0.120 0.000 2.334 242 L HA 0.537 4.876 4.340 -0.002 0.000 0.273 242 L C -2.006 174.826 176.870 -0.063 0.000 1.013 242 L CA -2.705 52.074 54.840 -0.102 0.000 0.816 242 L CB 1.728 43.714 42.059 -0.121 0.000 1.278 242 L HN -0.007 nan 8.230 nan 0.000 0.431 243 P HA 0.099 nan 4.420 nan 0.000 0.271 243 P C -0.931 176.351 177.300 -0.030 0.000 1.216 243 P CA -0.609 62.469 63.100 -0.036 0.000 0.771 243 P CB 0.529 32.210 31.700 -0.032 0.000 0.864 244 R N 2.006 122.492 120.500 -0.023 0.000 2.770 244 R HA 0.254 4.593 4.340 -0.002 0.000 0.361 244 R C 0.246 176.542 176.300 -0.008 0.000 0.860 244 R CA 0.276 56.364 56.100 -0.019 0.000 1.071 244 R CB -1.462 28.829 30.300 -0.015 0.000 0.907 244 R HN 0.543 nan 8.270 nan 0.000 0.403 245 A N 5.939 128.754 122.820 -0.008 0.000 2.446 245 A HA 0.423 4.741 4.320 -0.002 0.000 0.282 245 A C -2.366 175.225 177.584 0.012 0.000 1.102 245 A CA -1.612 50.436 52.037 0.019 0.000 0.737 245 A CB 1.414 20.427 19.000 0.022 0.000 1.212 245 A HN 0.352 nan 8.150 nan 0.000 0.434 246 P HA 0.099 nan 4.420 nan 0.000 0.260 246 P C -0.547 176.670 177.300 -0.137 0.000 1.185 246 P CA 0.638 63.661 63.100 -0.128 0.000 0.763 246 P CB 0.313 31.913 31.700 -0.167 0.000 0.776 247 I N 4.946 125.409 120.570 -0.179 0.000 2.301 247 I HA 0.174 4.343 4.170 -0.002 0.000 0.292 247 I C 0.233 176.258 176.117 -0.154 0.000 1.046 247 I CA -0.707 60.562 61.300 -0.053 0.000 1.282 247 I CB -0.028 37.967 38.000 -0.008 0.000 1.409 247 I HN 0.266 nan 8.210 nan 0.000 0.484 248 Y N 6.168 126.490 120.300 0.037 0.000 2.334 248 Y HA 0.411 4.960 4.550 -0.002 0.000 0.328 248 Y C 0.019 175.926 175.900 0.011 0.000 1.130 248 Y CA -0.933 57.187 58.100 0.034 0.000 1.163 248 Y CB 1.337 39.831 38.460 0.057 0.000 1.207 248 Y HN 0.394 nan 8.280 nan 0.000 0.471 249 L N 3.557 124.859 121.223 0.133 0.000 2.709 249 L HA 0.339 4.678 4.340 -0.002 0.000 0.236 249 L C -0.570 176.326 176.870 0.044 0.000 1.266 249 L CA -0.473 54.402 54.840 0.058 0.000 0.987 249 L CB -0.182 41.891 42.059 0.022 0.000 1.306 249 L HN 0.585 nan 8.230 nan 0.000 0.467 250 D N 1.367 121.787 120.400 0.032 0.000 2.429 250 D HA 0.227 4.866 4.640 -0.002 0.000 0.253 250 D C -0.465 175.818 176.300 -0.028 0.000 1.294 250 D CA 0.817 54.819 54.000 0.005 0.000 1.063 250 D CB 0.148 40.912 40.800 -0.060 0.000 1.096 250 D HN 0.306 nan 8.370 nan 0.000 0.516 251 S N 3.838 119.530 115.700 -0.013 0.000 2.428 251 S HA 0.214 4.683 4.470 -0.002 0.000 0.269 251 S C -2.179 172.408 174.600 -0.022 0.000 1.026 251 S CA -0.936 57.252 58.200 -0.020 0.000 1.019 251 S CB 1.220 64.408 63.200 -0.021 0.000 1.191 251 S HN 0.178 nan 8.310 nan 0.000 0.429 252 P HA -0.114 nan 4.420 nan 0.000 0.219 252 P C 1.399 178.684 177.300 -0.025 0.000 1.146 252 P CA 0.822 63.901 63.100 -0.035 0.000 0.808 252 P CB 0.122 31.799 31.700 -0.039 0.000 0.779 253 M N 0.340 119.932 119.600 -0.013 0.000 2.102 253 M HA 0.059 4.538 4.480 -0.002 0.000 0.259 253 M C 2.337 178.626 176.300 -0.018 0.000 1.083 253 M CA 1.897 57.194 55.300 -0.004 0.000 1.141 253 M CB -0.919 31.692 32.600 0.019 0.000 1.318 253 M HN -0.114 nan 8.290 nan 0.000 0.421 254 A N 0.103 122.910 122.820 -0.021 0.000 2.009 254 A HA -0.162 4.157 4.320 -0.002 0.000 0.222 254 A C 2.227 179.761 177.584 -0.083 0.000 1.175 254 A CA 2.115 54.121 52.037 -0.052 0.000 0.651 254 A CB -1.948 17.027 19.000 -0.041 0.000 0.815 254 A HN 0.714 nan 8.150 nan 0.000 0.459 255 G N -0.753 108.014 108.800 -0.056 0.000 2.404 255 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.215 255 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.215 255 G C 1.725 176.592 174.900 -0.055 0.000 1.174 255 G CA 0.803 45.870 45.100 -0.055 0.000 0.780 255 G HN 0.603 nan 8.290 nan 0.000 0.537 256 R N -0.060 120.416 120.500 -0.041 0.000 2.083 256 R HA -0.071 4.268 4.340 -0.002 0.000 0.237 256 R C 2.631 178.911 176.300 -0.033 0.000 1.137 256 R CA 1.396 57.480 56.100 -0.027 0.000 0.951 256 R CB -0.811 29.479 30.300 -0.016 0.000 0.851 256 R HN 0.303 nan 8.270 nan 0.000 0.434 257 V N 1.585 121.465 119.914 -0.057 0.000 2.295 257 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 257 V C 2.282 178.259 176.094 -0.195 0.000 1.049 257 V CA 1.573 63.828 62.300 -0.076 0.000 1.024 257 V CB -0.529 31.233 31.823 -0.101 0.000 0.648 257 V HN 0.217 nan 8.190 nan 0.000 0.447 258 L N 0.248 121.294 121.223 -0.296 0.000 2.042 258 L HA -0.149 4.189 4.340 -0.002 0.000 0.210 258 L C 2.496 179.301 176.870 -0.109 0.000 1.076 258 L CA 2.141 56.762 54.840 -0.365 0.000 0.749 258 L CB -0.688 41.234 42.059 -0.228 0.000 0.893 258 L HN 0.279 nan 8.230 nan 0.000 0.432 259 S N -0.704 114.972 115.700 -0.040 0.000 2.399 259 S HA -0.140 4.329 4.470 -0.002 0.000 0.231 259 S C 1.742 176.384 174.600 0.069 0.000 1.022 259 S CA 1.380 59.594 58.200 0.024 0.000 0.983 259 S CB -0.426 62.782 63.200 0.012 0.000 0.803 259 S HN 0.437 nan 8.310 nan 0.000 0.480 260 L N 0.437 121.710 121.223 0.083 0.000 2.240 260 L HA 0.148 4.486 4.340 -0.002 0.000 0.211 260 L C 1.642 178.656 176.870 0.239 0.000 1.106 260 L CA 1.311 56.229 54.840 0.130 0.000 0.793 260 L CB -0.692 41.433 42.059 0.110 0.000 0.927 260 L HN 0.336 nan 8.230 nan 0.000 0.446 261 Y N 0.421 120.729 120.300 0.015 0.000 2.151 261 Y HA -0.257 4.292 4.550 -0.002 0.000 0.284 261 Y C -0.162 175.777 175.900 0.064 0.000 1.166 261 Y CA 1.303 59.443 58.100 0.066 0.000 1.163 261 Y CB -1.508 36.881 38.460 -0.119 0.000 0.974 261 Y HN 0.290 nan 8.280 nan 0.000 0.511 262 P HA -0.209 nan 4.420 nan 0.000 0.217 262 P C 1.153 178.395 177.300 -0.096 0.000 1.148 262 P CA 1.723 64.815 63.100 -0.014 0.000 0.828 262 P CB -0.104 31.689 31.700 0.155 0.000 0.783 263 R N -0.561 119.945 120.500 0.010 0.000 2.193 263 R HA 0.005 4.344 4.340 -0.002 0.000 0.213 263 R C 0.796 177.102 176.300 0.009 0.000 1.055 263 R CA 0.787 56.888 56.100 0.002 0.000 0.995 263 R CB -0.337 29.978 30.300 0.025 0.000 0.893 263 R HN 0.094 nan 8.270 nan 0.000 0.459 264 L N 0.360 121.605 121.223 0.036 0.000 2.700 264 L HA 0.066 4.405 4.340 -0.002 0.000 0.234 264 L C 1.572 178.461 176.870 0.032 0.000 1.156 264 L CA 0.396 55.283 54.840 0.077 0.000 0.946 264 L CB 0.274 42.268 42.059 -0.109 0.000 1.216 264 L HN -0.019 nan 8.230 nan 0.000 0.493 265 V N 1.641 121.537 119.914 -0.030 0.000 2.428 265 V HA -0.333 3.785 4.120 -0.002 0.000 0.255 265 V C 2.721 178.813 176.094 -0.002 0.000 1.080 265 V CA 2.468 64.734 62.300 -0.057 0.000 1.083 265 V CB -0.281 31.280 31.823 -0.436 0.000 0.665 265 V HN 0.769 nan 8.190 nan 0.000 0.461 266 R N -1.813 118.568 120.500 -0.198 0.000 2.276 266 R HA -0.095 4.243 4.340 -0.002 0.000 0.203 266 R C 1.679 177.698 176.300 -0.467 0.000 1.017 266 R CA 1.565 57.472 56.100 -0.322 0.000 1.010 266 R CB -0.617 29.429 30.300 -0.424 0.000 0.900 266 R HN 0.581 nan 8.270 nan 0.000 0.469 267 Y N 0.200 120.270 120.300 -0.384 0.000 2.490 267 Y HA 0.248 4.797 4.550 -0.002 0.000 0.281 267 Y C 0.167 175.641 175.900 -0.709 0.000 1.174 267 Y CA -0.240 57.530 58.100 -0.550 0.000 1.295 267 Y CB 0.056 38.086 38.460 -0.717 0.000 1.062 267 Y HN -0.109 nan 8.280 nan 0.000 0.522 268 F N -1.137 118.787 119.950 -0.043 0.000 2.525 268 F HA 0.408 4.934 4.527 -0.002 0.000 0.346 268 F C 0.986 176.749 175.800 -0.062 0.000 1.072 268 F CA -1.695 56.274 58.000 -0.052 0.000 1.033 268 F CB 0.124 39.126 39.000 0.004 0.000 1.324 268 F HN -0.301 nan 8.300 nan 0.000 0.491 269 S N -0.014 115.777 115.700 0.151 0.000 2.589 269 S HA 0.076 4.545 4.470 -0.002 0.000 0.265 269 S C 0.843 175.465 174.600 0.036 0.000 1.342 269 S CA -0.594 57.630 58.200 0.040 0.000 1.005 269 S CB 0.664 63.866 63.200 0.002 0.000 0.909 269 S HN 0.574 nan 8.310 nan 0.000 0.555 270 E N 0.960 121.163 120.200 0.005 0.000 2.085 270 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 270 E C 1.893 178.484 176.600 -0.016 0.000 0.994 270 E CA 1.573 57.976 56.400 0.004 0.000 0.801 270 E CB -0.542 29.157 29.700 -0.001 0.000 0.743 270 E HN 0.938 nan 8.360 nan 0.000 0.453 271 E N 0.814 120.984 120.200 -0.049 0.000 2.049 271 E HA -0.174 4.174 4.350 -0.002 0.000 0.198 271 E C 2.127 178.547 176.600 -0.300 0.000 1.007 271 E CA 1.654 57.966 56.400 -0.146 0.000 0.809 271 E CB 0.123 29.767 29.700 -0.094 0.000 0.749 271 E HN 0.033 nan 8.360 nan 0.000 0.450 272 V N 1.052 120.861 119.914 -0.176 0.000 2.515 272 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 272 V C 2.389 178.560 176.094 0.127 0.000 1.058 272 V CA 1.929 64.157 62.300 -0.121 0.000 1.064 272 V CB -0.520 31.236 31.823 -0.111 0.000 0.675 272 V HN 0.323 nan 8.190 nan 0.000 0.461 273 Q N -0.219 119.666 119.800 0.140 0.000 2.119 273 Q HA -0.097 4.241 4.340 -0.002 0.000 0.201 273 Q C 2.443 178.544 176.000 0.168 0.000 0.972 273 Q CA 1.503 57.425 55.803 0.197 0.000 0.847 273 Q CB -0.324 28.481 28.738 0.111 0.000 0.903 273 Q HN 0.674 nan 8.270 nan 0.000 0.433 274 A N 0.495 123.365 122.820 0.083 0.000 1.933 274 A HA -0.209 4.109 4.320 -0.002 0.000 0.218 274 A C 1.533 179.228 177.584 0.185 0.000 1.175 274 A CA 1.335 53.430 52.037 0.098 0.000 0.628 274 A CB -0.728 18.304 19.000 0.053 0.000 0.814 274 A HN 0.422 nan 8.150 nan 0.000 0.444 275 H N -2.421 116.681 119.070 0.054 0.000 2.293 275 H HA -0.124 4.431 4.556 -0.002 0.000 0.300 275 H C 1.890 177.187 175.328 -0.052 0.000 1.082 275 H CA 1.467 57.490 56.048 -0.041 0.000 1.308 275 H CB -0.206 29.462 29.762 -0.157 0.000 1.375 275 H HN 0.530 nan 8.280 nan 0.000 0.495 276 F N 0.462 120.485 119.950 0.121 0.000 2.202 276 F HA -0.184 4.342 4.527 -0.002 0.000 0.301 276 F C 2.341 178.177 175.800 0.061 0.000 1.082 276 F CA 0.629 58.671 58.000 0.069 0.000 1.313 276 F CB -0.283 38.763 39.000 0.077 0.000 1.024 276 F HN 0.115 nan 8.300 nan 0.000 0.495 277 L N 0.183 121.554 121.223 0.246 0.000 2.191 277 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 277 L C 1.616 178.553 176.870 0.111 0.000 1.103 277 L CA 1.803 56.734 54.840 0.152 0.000 0.769 277 L CB -0.683 41.445 42.059 0.116 0.000 0.908 277 L HN 0.199 nan 8.230 nan 0.000 0.438 278 Q N -0.456 119.404 119.800 0.099 0.000 2.228 278 Q HA 0.263 4.602 4.340 -0.002 0.000 0.211 278 Q C 1.063 177.087 176.000 0.041 0.000 0.890 278 Q CA 0.402 56.240 55.803 0.058 0.000 0.953 278 Q CB 0.013 28.776 28.738 0.042 0.000 1.053 278 Q HN 0.584 nan 8.270 nan 0.000 0.471 279 G N 2.013 110.855 108.800 0.070 0.000 2.258 279 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.274 279 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.274 279 G C -0.273 174.634 174.900 0.012 0.000 1.021 279 G CA 0.460 45.599 45.100 0.065 0.000 0.798 279 G HN 0.263 nan 8.290 nan 0.000 0.507 280 K N -0.033 120.328 120.400 -0.065 0.000 2.376 280 K HA 0.309 4.627 4.320 -0.002 0.000 0.257 280 K C -0.589 175.722 176.600 -0.482 0.000 0.939 280 K CA -1.003 55.179 56.287 -0.176 0.000 0.809 280 K CB 1.264 33.684 32.500 -0.133 0.000 1.121 280 K HN 0.062 nan 8.250 nan 0.000 0.425 281 N N 4.796 123.211 118.700 -0.475 0.000 2.482 281 N HA 0.077 4.816 4.740 -0.002 0.000 0.242 281 N C -1.819 173.113 175.510 -0.963 0.000 1.100 281 N CA -1.827 50.791 53.050 -0.719 0.000 0.946 281 N CB 0.841 39.202 38.487 -0.210 0.000 1.227 281 N HN 0.355 nan 8.380 nan 0.000 0.508 282 P HA -0.023 nan 4.420 nan 0.000 0.244 282 P C -0.004 176.669 177.300 -1.045 0.000 1.211 282 P CA 0.494 62.603 63.100 -1.652 0.000 0.760 282 P CB -0.198 31.044 31.700 -0.763 0.000 0.961 283 F N -0.198 119.530 119.950 -0.370 0.000 2.654 283 F HA 0.288 4.813 4.527 -0.002 0.000 0.303 283 F C 1.290 177.052 175.800 -0.064 0.000 1.099 283 F CA -0.157 57.796 58.000 -0.080 0.000 1.270 283 F CB 0.473 39.480 39.000 0.012 0.000 1.024 283 F HN -0.287 nan 8.300 nan 0.000 0.548 284 R N 1.756 122.260 120.500 0.007 0.000 2.629 284 R HA 0.270 4.609 4.340 -0.002 0.000 0.277 284 R C -2.867 173.555 176.300 0.203 0.000 1.637 284 R CA -1.473 54.677 56.100 0.083 0.000 1.663 284 R CB 0.333 30.660 30.300 0.044 0.000 1.228 284 R HN -0.037 nan 8.270 nan 0.000 0.632 285 P HA 0.048 nan 4.420 nan 0.000 0.271 285 P C -0.093 177.241 177.300 0.057 0.000 1.218 285 P CA -0.198 63.014 63.100 0.186 0.000 0.780 285 P CB 0.807 32.575 31.700 0.114 0.000 0.901 286 A N 2.353 125.162 122.820 -0.018 0.000 2.584 286 A HA 0.327 4.646 4.320 -0.002 0.000 0.239 286 A C 1.567 179.127 177.584 -0.040 0.000 1.043 286 A CA 0.939 52.953 52.037 -0.038 0.000 0.756 286 A CB -1.583 17.372 19.000 -0.075 0.000 0.963 286 A HN 0.958 nan 8.150 nan 0.000 0.511 287 G N 0.849 109.622 108.800 -0.045 0.000 2.176 287 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.253 287 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.253 287 G C 0.229 175.063 174.900 -0.110 0.000 0.979 287 G CA 0.264 45.319 45.100 -0.075 0.000 0.641 287 G HN 1.788 nan 8.290 nan 0.000 0.530 288 L N 0.834 122.016 121.223 -0.068 0.000 2.529 288 L HA 0.616 4.954 4.340 -0.002 0.000 0.287 288 L C 0.180 176.978 176.870 -0.121 0.000 1.241 288 L CA 0.619 55.416 54.840 -0.072 0.000 0.857 288 L CB 0.901 42.954 42.059 -0.010 0.000 1.113 288 L HN 0.366 nan 8.230 nan 0.000 0.504 289 E N 2.636 122.743 120.200 -0.155 0.000 2.304 289 E HA 0.538 4.887 4.350 -0.002 0.000 0.277 289 E C -1.822 174.753 176.600 -0.042 0.000 0.898 289 E CA -0.562 55.744 56.400 -0.156 0.000 0.764 289 E CB 1.715 31.171 29.700 -0.407 0.000 1.216 289 E HN 0.367 nan 8.360 nan 0.000 0.419 290 V N 4.455 124.371 119.914 0.004 0.000 2.357 290 V HA 0.392 4.511 4.120 -0.002 0.000 0.284 290 V C -0.289 175.841 176.094 0.060 0.000 1.018 290 V CA -0.921 61.397 62.300 0.030 0.000 0.841 290 V CB 1.545 33.371 31.823 0.005 0.000 0.991 290 V HN 0.585 nan 8.190 nan 0.000 0.437 291 V N 5.142 125.108 119.914 0.087 0.000 2.488 291 V HA 0.280 4.399 4.120 -0.002 0.000 0.277 291 V C 0.882 176.987 176.094 0.019 0.000 1.046 291 V CA -0.070 62.288 62.300 0.096 0.000 0.986 291 V CB 1.269 33.169 31.823 0.129 0.000 0.989 291 V HN 0.918 nan 8.190 nan 0.000 0.475 292 E N 2.505 122.690 120.200 -0.024 0.000 2.121 292 E HA 0.114 4.463 4.350 -0.002 0.000 0.194 292 E C 0.297 176.737 176.600 -0.266 0.000 0.940 292 E CA 0.655 56.925 56.400 -0.217 0.000 0.884 292 E CB 0.103 29.541 29.700 -0.437 0.000 0.874 292 E HN 0.871 nan 8.360 nan 0.000 0.471 293 H N -0.229 118.854 119.070 0.023 0.000 2.497 293 H HA 0.266 4.820 4.556 -0.002 0.000 0.348 293 H C 1.366 176.700 175.328 0.010 0.000 1.335 293 H CA 0.182 56.238 56.048 0.014 0.000 1.395 293 H CB 0.312 30.081 29.762 0.013 0.000 1.658 293 H HN -0.167 nan 8.280 nan 0.000 0.613 294 T N -0.013 114.627 114.554 0.142 0.000 2.732 294 T HA -0.121 4.227 4.350 -0.002 0.000 0.261 294 T C 1.497 176.229 174.700 0.055 0.000 1.040 294 T CA 1.458 63.593 62.100 0.057 0.000 1.145 294 T CB -0.194 68.688 68.868 0.024 0.000 0.866 294 T HN 0.515 nan 8.240 nan 0.000 0.427 295 E N 2.005 122.239 120.200 0.057 0.000 2.065 295 E HA -0.149 4.200 4.350 -0.002 0.000 0.201 295 E C 2.380 178.999 176.600 0.032 0.000 1.016 295 E CA 1.508 57.924 56.400 0.026 0.000 0.818 295 E CB -0.708 28.989 29.700 -0.004 0.000 0.749 295 E HN 0.515 nan 8.360 nan 0.000 0.453 296 A N 0.239 123.098 122.820 0.065 0.000 2.019 296 A HA -0.211 4.107 4.320 -0.002 0.000 0.219 296 A C 2.281 179.901 177.584 0.060 0.000 1.164 296 A CA 1.892 53.974 52.037 0.075 0.000 0.644 296 A CB -0.675 18.408 19.000 0.138 0.000 0.805 296 A HN 0.247 nan 8.150 nan 0.000 0.449 297 S N -0.413 115.328 115.700 0.068 0.000 2.345 297 S HA -0.130 4.338 4.470 -0.002 0.000 0.219 297 S C 1.957 176.550 174.600 -0.012 0.000 1.031 297 S CA 1.494 59.738 58.200 0.073 0.000 0.984 297 S CB -0.304 62.959 63.200 0.105 0.000 0.874 297 S HN 0.583 nan 8.310 nan 0.000 0.451 298 K N 0.899 121.295 120.400 -0.007 0.000 2.281 298 K HA -0.018 4.301 4.320 -0.002 0.000 0.203 298 K C 2.031 178.598 176.600 -0.055 0.000 1.046 298 K CA 1.038 57.313 56.287 -0.019 0.000 0.938 298 K CB -0.277 32.232 32.500 0.015 0.000 0.737 298 K HN 0.465 nan 8.250 nan 0.000 0.458 299 A N 0.651 123.441 122.820 -0.050 0.000 2.067 299 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 299 A C 1.787 179.308 177.584 -0.106 0.000 1.156 299 A CA 0.681 52.682 52.037 -0.060 0.000 0.683 299 A CB -0.183 18.800 19.000 -0.028 0.000 0.808 299 A HN 0.160 nan 8.150 nan 0.000 0.455 300 L N -0.212 120.916 121.223 -0.158 0.000 2.554 300 L HA -0.004 4.335 4.340 -0.002 0.000 0.226 300 L C 1.618 178.333 176.870 -0.259 0.000 1.137 300 L CA 0.156 54.849 54.840 -0.245 0.000 0.863 300 L CB -0.330 41.552 42.059 -0.295 0.000 0.985 300 L HN 0.374 nan 8.230 nan 0.000 0.451 301 N N 0.553 119.113 118.700 -0.233 0.000 2.368 301 N HA -0.074 4.664 4.740 -0.002 0.000 0.176 301 N C 1.929 177.357 175.510 -0.137 0.000 1.021 301 N CA 0.660 53.600 53.050 -0.182 0.000 0.888 301 N CB 0.143 38.575 38.487 -0.091 0.000 0.995 301 N HN 0.473 nan 8.380 nan 0.000 0.437 302 R N 1.175 121.596 120.500 -0.132 0.000 2.105 302 R HA 0.259 4.597 4.340 -0.002 0.000 0.214 302 R C 0.765 177.014 176.300 -0.085 0.000 1.091 302 R CA 0.179 56.209 56.100 -0.116 0.000 1.007 302 R CB -0.462 29.775 30.300 -0.105 0.000 0.912 302 R HN -0.090 nan 8.270 nan 0.000 0.450 303 A N 4.269 127.039 122.820 -0.082 0.000 2.531 303 A HA 0.263 4.582 4.320 -0.002 0.000 0.236 303 A C -1.999 175.552 177.584 -0.055 0.000 1.062 303 A CA -1.020 50.980 52.037 -0.061 0.000 0.760 303 A CB -0.177 18.786 19.000 -0.061 0.000 0.995 303 A HN 0.388 nan 8.150 nan 0.000 0.501 304 P HA 0.340 nan 4.420 nan 0.000 0.278 304 P C 0.509 177.806 177.300 -0.005 0.000 1.258 304 P CA 0.052 63.141 63.100 -0.019 0.000 0.811 304 P CB 1.020 32.713 31.700 -0.012 0.000 1.063 305 G N 0.773 109.576 108.800 0.004 0.000 2.504 305 G HA2 0.403 4.361 3.960 -0.002 0.000 0.257 305 G HA3 0.403 4.361 3.960 -0.002 0.000 0.257 305 G C -2.202 172.714 174.900 0.028 0.000 1.451 305 G CA -1.051 44.063 45.100 0.023 0.000 1.059 305 G HN 0.457 nan 8.290 nan 0.000 0.550 306 P HA 0.344 nan 4.420 nan 0.000 0.274 306 P C -0.528 176.816 177.300 0.072 0.000 1.231 306 P CA 0.238 63.360 63.100 0.037 0.000 0.790 306 P CB 1.216 32.929 31.700 0.022 0.000 0.951 307 M N -0.356 119.294 119.600 0.083 0.000 2.755 307 M HA 0.470 4.949 4.480 -0.002 0.000 0.276 307 M C -2.086 174.294 176.300 0.132 0.000 1.129 307 M CA -1.007 54.385 55.300 0.152 0.000 0.832 307 M CB 1.393 34.132 32.600 0.231 0.000 1.700 307 M HN -0.083 nan 8.290 nan 0.000 0.518 308 V N 1.895 121.915 119.914 0.178 0.000 2.540 308 V HA 0.815 4.933 4.120 -0.002 0.000 0.302 308 V C -0.560 175.655 176.094 0.203 0.000 1.035 308 V CA -0.613 61.772 62.300 0.143 0.000 0.873 308 V CB 1.781 33.664 31.823 0.101 0.000 0.992 308 V HN 0.715 nan 8.190 nan 0.000 0.428 309 V N 5.551 125.550 119.914 0.142 0.000 2.864 309 V HA 0.665 4.783 4.120 -0.002 0.000 0.314 309 V C -0.929 175.181 176.094 0.027 0.000 1.073 309 V CA -0.762 61.599 62.300 0.101 0.000 0.956 309 V CB 2.104 33.955 31.823 0.046 0.000 1.023 309 V HN 0.624 nan 8.190 nan 0.000 0.435 310 L N 2.820 124.031 121.223 -0.020 0.000 2.476 310 L HA 0.914 5.253 4.340 -0.002 0.000 0.269 310 L C -0.196 176.613 176.870 -0.102 0.000 0.965 310 L CA -0.035 54.783 54.840 -0.036 0.000 0.845 310 L CB 1.715 43.781 42.059 0.012 0.000 1.259 310 L HN 0.931 nan 8.230 nan 0.000 0.403 311 A N 1.487 124.231 122.820 -0.126 0.000 2.612 311 A HA 0.931 5.250 4.320 -0.002 0.000 0.293 311 A C -0.545 176.989 177.584 -0.085 0.000 1.075 311 A CA -0.054 51.904 52.037 -0.132 0.000 0.680 311 A CB 1.383 20.230 19.000 -0.254 0.000 1.279 311 A HN 0.735 nan 8.150 nan 0.000 0.411 312 G N -0.372 108.392 108.800 -0.059 0.000 2.601 312 G HA2 0.561 4.519 3.960 -0.002 0.000 0.317 312 G HA3 0.561 4.519 3.960 -0.002 0.000 0.317 312 G C 0.284 175.171 174.900 -0.022 0.000 1.246 312 G CA 0.303 45.373 45.100 -0.050 0.000 1.012 312 G HN 1.298 nan 8.290 nan 0.000 0.494 313 S N -1.681 114.013 115.700 -0.011 0.000 2.589 313 S HA 0.341 4.810 4.470 -0.002 0.000 0.265 313 S C 1.756 176.282 174.600 -0.124 0.000 1.342 313 S CA 0.372 58.547 58.200 -0.042 0.000 1.005 313 S CB 0.716 63.913 63.200 -0.005 0.000 0.909 313 S HN 0.982 nan 8.310 nan 0.000 0.555 314 G N 1.630 110.256 108.800 -0.289 0.000 2.744 314 G HA2 0.096 4.055 3.960 -0.002 0.000 0.211 314 G HA3 0.096 4.055 3.960 -0.002 0.000 0.211 314 G C 0.632 175.290 174.900 -0.404 0.000 1.143 314 G CA 0.141 44.870 45.100 -0.619 0.000 0.788 314 G HN 0.663 nan 8.290 nan 0.000 0.534 315 M N 0.418 119.918 119.600 -0.168 0.000 2.875 315 M HA 0.334 4.812 4.480 -0.002 0.000 0.403 315 M C 0.333 176.638 176.300 0.008 0.000 1.304 315 M CA -0.211 55.064 55.300 -0.042 0.000 0.854 315 M CB 0.698 33.319 32.600 0.036 0.000 1.415 315 M HN -0.019 nan 8.290 nan 0.000 0.505 316 L N -0.305 120.931 121.223 0.022 0.000 3.991 316 L HA -0.339 4.000 4.340 -0.002 0.000 0.437 316 L C 1.576 178.470 176.870 0.040 0.000 1.138 316 L CA 0.567 55.435 54.840 0.047 0.000 0.964 316 L CB -1.734 40.371 42.059 0.077 0.000 1.867 316 L HN 0.590 nan 8.230 nan 0.000 1.028 317 A N -0.448 122.394 122.820 0.037 0.000 2.209 317 A HA 0.475 4.793 4.320 -0.002 0.000 0.212 317 A C 1.299 178.911 177.584 0.047 0.000 1.158 317 A CA 1.328 53.392 52.037 0.044 0.000 0.742 317 A CB -0.026 19.006 19.000 0.054 0.000 0.790 317 A HN 0.993 nan 8.150 nan 0.000 0.472 318 G N -3.958 104.871 108.800 0.048 0.000 2.356 318 G HA2 0.586 4.545 3.960 -0.002 0.000 0.300 318 G HA3 0.586 4.545 3.960 -0.002 0.000 0.300 318 G C -0.090 174.847 174.900 0.061 0.000 1.331 318 G CA 0.096 45.232 45.100 0.060 0.000 0.905 318 G HN 2.111 nan 8.290 nan 0.000 0.587 319 G N -1.234 107.612 108.800 0.077 0.000 2.408 319 G HA2 0.342 4.301 3.960 -0.002 0.000 0.682 319 G HA3 0.342 4.301 3.960 -0.002 0.000 0.682 319 G C 0.301 175.243 174.900 0.070 0.000 1.303 319 G CA 0.369 45.501 45.100 0.054 0.000 0.966 319 G HN 1.251 nan 8.290 nan 0.000 0.560 320 R N -0.582 119.917 120.500 -0.001 0.000 2.340 320 R HA 0.214 4.552 4.340 -0.002 0.000 0.215 320 R C 1.947 178.315 176.300 0.113 0.000 1.017 320 R CA 0.870 56.945 56.100 -0.042 0.000 1.111 320 R CB -0.301 29.963 30.300 -0.060 0.000 1.049 320 R HN 0.485 nan 8.270 nan 0.000 0.490 321 I N -0.606 120.032 120.570 0.114 0.000 3.265 321 I HA -0.020 4.149 4.170 -0.002 0.000 0.282 321 I C 1.082 177.298 176.117 0.164 0.000 1.207 321 I CA 0.835 62.194 61.300 0.098 0.000 1.449 321 I CB 0.359 38.377 38.000 0.030 0.000 1.121 321 I HN 0.159 nan 8.210 nan 0.000 0.442 322 L N -0.088 121.259 121.223 0.206 0.000 2.551 322 L HA -0.073 4.266 4.340 -0.002 0.000 0.228 322 L C 1.575 178.478 176.870 0.055 0.000 1.153 322 L CA 0.593 55.508 54.840 0.125 0.000 0.851 322 L CB -0.828 41.288 42.059 0.096 0.000 0.959 322 L HN 0.336 nan 8.230 nan 0.000 0.451 323 H N -3.174 115.917 119.070 0.034 0.000 2.604 323 H HA 0.047 4.602 4.556 -0.002 0.000 0.273 323 H C 1.826 177.148 175.328 -0.011 0.000 0.971 323 H CA 0.559 56.604 56.048 -0.004 0.000 1.249 323 H CB 0.163 29.955 29.762 0.050 0.000 1.449 323 H HN 0.192 nan 8.280 nan 0.000 0.512 324 H N -0.061 119.068 119.070 0.098 0.000 2.436 324 H HA -0.000 4.555 4.556 -0.002 0.000 0.294 324 H C 1.382 176.712 175.328 0.004 0.000 1.048 324 H CA 1.285 57.362 56.048 0.049 0.000 1.353 324 H CB 0.266 30.045 29.762 0.027 0.000 1.414 324 H HN 0.236 nan 8.280 nan 0.000 0.536 325 L N -0.984 120.291 121.223 0.088 0.000 2.477 325 L HA 0.204 4.543 4.340 -0.002 0.000 0.220 325 L C 1.583 178.409 176.870 -0.073 0.000 1.106 325 L CA 1.107 55.952 54.840 0.008 0.000 0.851 325 L CB -0.303 41.759 42.059 0.005 0.000 0.994 325 L HN -0.069 nan 8.230 nan 0.000 0.462 326 K N -0.749 119.541 120.400 -0.184 0.000 2.487 326 K HA -0.007 4.312 4.320 -0.002 0.000 0.192 326 K C 0.178 176.448 176.600 -0.550 0.000 1.027 326 K CA 0.338 56.395 56.287 -0.383 0.000 1.054 326 K CB 0.044 32.215 32.500 -0.548 0.000 0.824 326 K HN 0.488 nan 8.250 nan 0.000 0.510 327 H N -2.211 116.839 119.070 -0.032 0.000 2.985 327 H HA 0.201 4.755 4.556 -0.002 0.000 0.246 327 H C 0.533 175.841 175.328 -0.035 0.000 1.181 327 H CA 0.273 56.297 56.048 -0.040 0.000 0.972 327 H CB 1.425 31.152 29.762 -0.058 0.000 2.016 327 H HN 0.287 nan 8.280 nan 0.000 0.672 328 G N -0.006 108.826 108.800 0.053 0.000 3.102 328 G HA2 0.043 4.002 3.960 -0.002 0.000 0.204 328 G HA3 0.043 4.002 3.960 -0.002 0.000 0.204 328 G C 0.935 175.840 174.900 0.009 0.000 1.155 328 G CA -0.087 45.032 45.100 0.032 0.000 0.931 328 G HN 0.055 nan 8.290 nan 0.000 0.691 329 L N 2.197 123.418 121.223 -0.003 0.000 2.492 329 L HA 0.172 4.511 4.340 -0.002 0.000 0.223 329 L C 2.446 179.311 176.870 -0.008 0.000 1.132 329 L CA 1.484 56.315 54.840 -0.015 0.000 0.850 329 L CB 0.310 42.356 42.059 -0.022 0.000 0.966 329 L HN 0.293 nan 8.230 nan 0.000 0.454 330 S N -2.926 112.776 115.700 0.003 0.000 2.577 330 S HA 0.126 4.595 4.470 -0.002 0.000 0.219 330 S C 0.427 175.030 174.600 0.005 0.000 0.962 330 S CA -0.452 57.752 58.200 0.006 0.000 0.921 330 S CB -0.161 63.048 63.200 0.015 0.000 0.789 330 S HN 0.278 nan 8.310 nan 0.000 0.497 331 D N 1.865 122.267 120.400 0.004 0.000 2.492 331 D HA 0.350 4.989 4.640 -0.002 0.000 0.248 331 D C -2.045 174.255 176.300 0.000 0.000 1.101 331 D CA -2.304 51.698 54.000 0.003 0.000 0.840 331 D CB 2.425 43.229 40.800 0.006 0.000 1.209 331 D HN -0.078 nan 8.370 nan 0.000 0.524 332 P HA -0.052 nan 4.420 nan 0.000 0.230 332 P C 0.844 178.148 177.300 0.007 0.000 1.158 332 P CA 0.444 63.544 63.100 0.001 0.000 0.769 332 P CB 0.492 32.193 31.700 0.002 0.000 0.807 333 R N -1.059 119.446 120.500 0.007 0.000 2.299 333 R HA 0.115 4.454 4.340 -0.002 0.000 0.197 333 R C 0.712 177.022 176.300 0.016 0.000 0.971 333 R CA 0.094 56.201 56.100 0.011 0.000 1.030 333 R CB -0.117 30.187 30.300 0.007 0.000 0.932 333 R HN 0.289 nan 8.270 nan 0.000 0.477 334 N N 0.520 119.228 118.700 0.014 0.000 2.447 334 N HA 0.398 5.137 4.740 -0.002 0.000 0.271 334 N C -0.846 174.680 175.510 0.026 0.000 1.226 334 N CA -0.164 52.897 53.050 0.018 0.000 0.980 334 N CB 1.589 40.083 38.487 0.011 0.000 1.206 334 N HN -0.015 nan 8.380 nan 0.000 0.558 335 A N 0.967 123.810 122.820 0.038 0.000 2.547 335 A HA 0.287 4.606 4.320 -0.002 0.000 0.279 335 A C -0.978 176.637 177.584 0.052 0.000 1.088 335 A CA -0.596 51.487 52.037 0.077 0.000 0.796 335 A CB 0.276 19.394 19.000 0.196 0.000 1.308 335 A HN 0.611 nan 8.150 nan 0.000 0.415 336 L N 4.048 125.243 121.223 -0.046 0.000 2.342 336 L HA 0.529 4.868 4.340 -0.002 0.000 0.285 336 L C -1.004 175.769 176.870 -0.161 0.000 1.095 336 L CA -0.395 54.354 54.840 -0.151 0.000 0.843 336 L CB 0.622 42.517 42.059 -0.272 0.000 1.201 336 L HN 0.429 nan 8.230 nan 0.000 0.445 337 V N 5.795 125.684 119.914 -0.041 0.000 2.350 337 V HA 0.276 4.395 4.120 -0.002 0.000 0.276 337 V C -0.132 175.992 176.094 0.049 0.000 1.028 337 V CA -0.398 61.969 62.300 0.112 0.000 0.860 337 V CB 1.053 33.069 31.823 0.321 0.000 0.990 337 V HN 0.430 nan 8.190 nan 0.000 0.453 338 F N 4.367 124.444 119.950 0.211 0.000 2.420 338 F HA 0.334 4.859 4.527 -0.002 0.000 0.352 338 F C 1.058 176.997 175.800 0.232 0.000 1.108 338 F CA -0.392 57.712 58.000 0.174 0.000 1.162 338 F CB 1.679 40.760 39.000 0.135 0.000 1.118 338 F HN 0.399 nan 8.300 nan 0.000 0.510 339 V N 0.575 120.748 119.914 0.431 0.000 3.431 339 V HA 0.516 4.634 4.120 -0.002 0.000 0.253 339 V C 0.771 177.122 176.094 0.428 0.000 1.184 339 V CA 0.704 63.255 62.300 0.418 0.000 1.104 339 V CB -0.241 31.710 31.823 0.214 0.000 0.799 339 V HN 0.662 nan 8.190 nan 0.000 0.462 340 G N -1.216 107.845 108.800 0.435 0.000 2.685 340 G HA2 0.509 4.467 3.960 -0.002 0.000 0.298 340 G HA3 0.509 4.467 3.960 -0.002 0.000 0.298 340 G C -1.565 173.582 174.900 0.412 0.000 1.277 340 G CA -0.998 44.409 45.100 0.512 0.000 0.986 340 G HN 0.260 nan 8.290 nan 0.000 0.487 341 Y N 0.528 121.031 120.300 0.339 0.000 2.411 341 Y HA 0.385 4.934 4.550 -0.002 0.000 0.333 341 Y C 0.071 176.046 175.900 0.124 0.000 1.186 341 Y CA 0.053 58.292 58.100 0.231 0.000 1.381 341 Y CB 0.909 39.542 38.460 0.287 0.000 1.273 341 Y HN 0.226 nan 8.280 nan 0.000 0.546 342 Q N 7.736 127.102 119.800 -0.723 0.000 2.331 342 Q HA 0.343 4.682 4.340 -0.002 0.000 0.267 342 Q C -2.553 173.008 176.000 -0.732 0.000 1.006 342 Q CA -2.254 53.209 55.803 -0.567 0.000 0.818 342 Q CB 1.674 30.043 28.738 -0.615 0.000 1.276 342 Q HN 0.556 nan 8.270 nan 0.000 0.450 343 P HA 0.012 nan 4.420 nan 0.000 0.271 343 P C -0.750 176.518 177.300 -0.053 0.000 1.216 343 P CA -0.125 63.007 63.100 0.052 0.000 0.776 343 P CB 0.777 32.569 31.700 0.154 0.000 0.881 344 Q N 0.980 120.781 119.800 0.001 0.000 2.332 344 Q HA 0.436 4.774 4.340 -0.002 0.000 0.263 344 Q C 0.963 176.964 176.000 0.001 0.000 0.979 344 Q CA -0.205 55.587 55.803 -0.017 0.000 0.885 344 Q CB 0.125 28.870 28.738 0.011 0.000 1.218 344 Q HN 0.835 nan 8.270 nan 0.000 0.405 345 G N 1.305 110.098 108.800 -0.010 0.000 2.159 345 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.227 345 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.227 345 G C 0.161 175.061 174.900 -0.000 0.000 0.986 345 G CA -0.445 44.654 45.100 -0.001 0.000 0.651 345 G HN 0.987 nan 8.290 nan 0.000 0.523 346 G N -1.101 107.692 108.800 -0.012 0.000 2.537 346 G HA2 0.662 4.621 3.960 -0.002 0.000 0.308 346 G HA3 0.662 4.621 3.960 -0.002 0.000 0.308 346 G C 0.769 175.660 174.900 -0.015 0.000 1.237 346 G CA -0.595 44.501 45.100 -0.008 0.000 0.968 346 G HN 0.430 nan 8.290 nan 0.000 0.481 347 L N 1.255 122.480 121.223 0.002 0.000 2.450 347 L HA 0.018 4.357 4.340 -0.002 0.000 0.225 347 L C 2.798 179.680 176.870 0.020 0.000 1.145 347 L CA 1.874 56.724 54.840 0.016 0.000 0.801 347 L CB -0.661 41.416 42.059 0.030 0.000 0.924 347 L HN 0.691 nan 8.230 nan 0.000 0.447 348 G N -1.069 107.712 108.800 -0.033 0.000 2.394 348 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.215 348 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.215 348 G C 1.704 176.498 174.900 -0.176 0.000 1.165 348 G CA 0.687 45.707 45.100 -0.134 0.000 0.784 348 G HN 0.477 nan 8.290 nan 0.000 0.535 349 A N 0.556 123.292 122.820 -0.139 0.000 1.930 349 A HA 0.119 4.438 4.320 -0.002 0.000 0.215 349 A C 2.072 179.633 177.584 -0.039 0.000 1.176 349 A CA 1.704 53.673 52.037 -0.112 0.000 0.632 349 A CB -0.386 18.553 19.000 -0.101 0.000 0.819 349 A HN 0.437 nan 8.150 nan 0.000 0.445 350 E N -0.120 120.069 120.200 -0.018 0.000 2.267 350 E HA -0.163 4.186 4.350 -0.002 0.000 0.197 350 E C 1.519 178.135 176.600 0.025 0.000 0.998 350 E CA 1.125 57.528 56.400 0.004 0.000 0.830 350 E CB -0.172 29.532 29.700 0.007 0.000 0.751 350 E HN 0.707 nan 8.360 nan 0.000 0.491 351 I N 0.150 120.752 120.570 0.053 0.000 3.035 351 I HA -0.088 4.081 4.170 -0.002 0.000 0.271 351 I C 1.882 178.060 176.117 0.102 0.000 1.190 351 I CA 0.286 61.643 61.300 0.095 0.000 1.472 351 I CB 0.128 38.238 38.000 0.184 0.000 1.116 351 I HN 0.139 nan 8.210 nan 0.000 0.443 352 I N 1.006 121.624 120.570 0.081 0.000 3.059 352 I HA -0.066 4.103 4.170 -0.002 0.000 0.270 352 I C 2.469 178.606 176.117 0.035 0.000 1.238 352 I CA 0.405 61.746 61.300 0.068 0.000 1.478 352 I CB -0.227 37.782 38.000 0.014 0.000 1.097 352 I HN 0.096 nan 8.210 nan 0.000 0.455 353 A N 0.738 123.571 122.820 0.022 0.000 2.248 353 A HA -0.114 4.204 4.320 -0.002 0.000 0.210 353 A C 1.471 179.065 177.584 0.017 0.000 1.174 353 A CA 0.202 52.248 52.037 0.014 0.000 0.750 353 A CB -0.404 18.600 19.000 0.008 0.000 0.780 353 A HN 0.413 nan 8.150 nan 0.000 0.478 354 R N -1.055 119.458 120.500 0.023 0.000 3.301 354 R HA -0.136 4.202 4.340 -0.002 0.000 0.249 354 R C -2.125 174.182 176.300 0.011 0.000 0.964 354 R CA 0.861 56.971 56.100 0.017 0.000 0.653 354 R CB -2.013 28.296 30.300 0.014 0.000 1.043 354 R HN 0.539 nan 8.270 nan 0.000 0.454 355 P HA 0.196 nan 4.420 nan 0.000 0.279 355 P C -1.751 175.552 177.300 0.005 0.000 1.282 355 P CA -1.027 62.078 63.100 0.007 0.000 0.788 355 P CB 0.534 32.239 31.700 0.007 0.000 1.139 356 P HA -0.062 nan 4.420 nan 0.000 0.212 356 P C 0.461 177.761 177.300 0.001 0.000 1.180 356 P CA 1.474 64.575 63.100 0.002 0.000 0.906 356 P CB -0.136 31.565 31.700 0.002 0.000 0.782 357 A N -1.007 121.813 122.820 0.001 0.000 2.435 357 A HA 0.646 4.964 4.320 -0.002 0.000 0.296 357 A C -1.075 176.508 177.584 -0.001 0.000 1.147 357 A CA -0.548 51.488 52.037 -0.001 0.000 0.775 357 A CB 1.885 20.883 19.000 -0.003 0.000 1.340 357 A HN -0.060 nan 8.150 nan 0.000 0.427 358 V N 0.889 120.800 119.914 -0.004 0.000 2.789 358 V HA 0.484 4.603 4.120 -0.002 0.000 0.311 358 V C -0.270 175.817 176.094 -0.011 0.000 1.073 358 V CA -0.920 61.378 62.300 -0.003 0.000 0.921 358 V CB 1.773 33.598 31.823 0.004 0.000 1.009 358 V HN 0.870 nan 8.190 nan 0.000 0.426 359 R N 4.170 124.664 120.500 -0.009 0.000 2.248 359 R HA 0.449 4.788 4.340 -0.002 0.000 0.337 359 R C -1.094 175.193 176.300 -0.022 0.000 1.085 359 R CA -0.080 56.011 56.100 -0.016 0.000 0.934 359 R CB -0.085 30.209 30.300 -0.010 0.000 1.034 359 R HN 0.711 nan 8.270 nan 0.000 0.465 360 I N 6.563 127.108 120.570 -0.041 0.000 2.464 360 I HA 0.107 4.276 4.170 -0.002 0.000 0.277 360 I C -0.247 175.820 176.117 -0.084 0.000 1.040 360 I CA -0.825 60.439 61.300 -0.061 0.000 1.153 360 I CB 0.921 38.870 38.000 -0.085 0.000 1.274 360 I HN 0.430 nan 8.210 nan 0.000 0.469 361 L N 6.049 127.234 121.223 -0.063 0.000 3.418 361 L HA -0.156 4.183 4.340 -0.002 0.000 0.493 361 L C 1.074 177.914 176.870 -0.049 0.000 1.315 361 L CA 0.989 55.789 54.840 -0.067 0.000 0.885 361 L CB -2.058 39.925 42.059 -0.127 0.000 1.727 361 L HN 1.002 nan 8.230 nan 0.000 0.837 362 G N -0.550 108.231 108.800 -0.032 0.000 2.249 362 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.273 362 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.273 362 G C 0.183 175.068 174.900 -0.025 0.000 1.036 362 G CA 0.813 45.900 45.100 -0.022 0.000 0.824 362 G HN 0.807 nan 8.290 nan 0.000 0.504 363 E N -0.534 119.647 120.200 -0.032 0.000 2.335 363 E HA 0.394 4.743 4.350 -0.002 0.000 0.280 363 E C -0.802 175.781 176.600 -0.029 0.000 0.918 363 E CA -0.868 55.514 56.400 -0.029 0.000 0.765 363 E CB 1.084 30.762 29.700 -0.036 0.000 1.218 363 E HN 0.100 nan 8.360 nan 0.000 0.425 364 E N 1.470 121.659 120.200 -0.019 0.000 2.301 364 E HA 0.377 4.726 4.350 -0.002 0.000 0.275 364 E C -0.995 175.596 176.600 -0.016 0.000 1.030 364 E CA -0.486 55.904 56.400 -0.016 0.000 0.852 364 E CB 2.133 31.828 29.700 -0.009 0.000 1.060 364 E HN 0.263 nan 8.360 nan 0.000 0.401 365 V N 3.737 123.641 119.914 -0.016 0.000 2.733 365 V HA 0.356 4.474 4.120 -0.002 0.000 0.306 365 V C -2.668 173.421 176.094 -0.008 0.000 1.084 365 V CA -2.465 59.827 62.300 -0.013 0.000 0.905 365 V CB 2.494 34.300 31.823 -0.027 0.000 1.010 365 V HN 0.405 nan 8.190 nan 0.000 0.424 366 P HA 0.164 nan 4.420 nan 0.000 0.267 366 P C -0.818 176.480 177.300 -0.004 0.000 1.205 366 P CA -0.083 63.016 63.100 -0.002 0.000 0.765 366 P CB 0.424 32.124 31.700 0.001 0.000 0.828 367 L N 5.227 126.448 121.223 -0.004 0.000 2.358 367 L HA 0.217 4.556 4.340 -0.002 0.000 0.274 367 L C 0.818 177.682 176.870 -0.011 0.000 1.136 367 L CA 0.599 55.434 54.840 -0.008 0.000 0.970 367 L CB -0.634 41.423 42.059 -0.004 0.000 1.314 367 L HN 0.275 nan 8.230 nan 0.000 0.427 368 R N 2.982 123.475 120.500 -0.012 0.000 2.373 368 R HA 0.408 4.746 4.340 -0.002 0.000 0.221 368 R C 0.456 176.745 176.300 -0.019 0.000 0.893 368 R CA 0.196 56.288 56.100 -0.012 0.000 1.049 368 R CB 0.528 30.824 30.300 -0.005 0.000 1.119 368 R HN 0.620 nan 8.270 nan 0.000 0.535 369 A N 2.114 124.918 122.820 -0.027 0.000 2.409 369 A HA 0.158 4.477 4.320 -0.002 0.000 0.262 369 A C 0.533 178.071 177.584 -0.077 0.000 1.113 369 A CA -0.272 51.742 52.037 -0.038 0.000 0.790 369 A CB 0.346 19.323 19.000 -0.037 0.000 1.046 369 A HN 0.279 nan 8.150 nan 0.000 0.496 370 S N 2.663 118.311 115.700 -0.088 0.000 2.670 370 S HA 0.286 4.755 4.470 -0.002 0.000 0.328 370 S C 0.105 174.430 174.600 -0.460 0.000 1.179 370 S CA -0.640 57.436 58.200 -0.205 0.000 1.194 370 S CB -0.802 62.356 63.200 -0.070 0.000 1.359 370 S HN 0.556 nan 8.310 nan 0.000 0.555 371 V N 4.923 124.612 119.914 -0.375 0.000 2.715 371 V HA 0.234 4.352 4.120 -0.002 0.000 0.299 371 V C 0.417 176.208 176.094 -0.505 0.000 1.054 371 V CA -0.081 62.026 62.300 -0.323 0.000 1.077 371 V CB 0.050 31.813 31.823 -0.099 0.000 0.972 371 V HN 0.820 nan 8.190 nan 0.000 0.484 372 H N 1.609 120.718 119.070 0.064 0.000 2.759 372 H HA 0.391 4.945 4.556 -0.002 0.000 0.354 372 H C -0.673 174.797 175.328 0.237 0.000 1.074 372 H CA -0.523 55.602 56.048 0.129 0.000 1.226 372 H CB 2.140 31.969 29.762 0.112 0.000 1.648 372 H HN 0.548 nan 8.280 nan 0.000 0.529 373 T N 4.754 119.525 114.554 0.362 0.000 2.821 373 T HA 0.364 4.712 4.350 -0.002 0.000 0.307 373 T C 0.474 175.334 174.700 0.266 0.000 1.034 373 T CA -0.582 61.730 62.100 0.353 0.000 0.953 373 T CB 0.127 69.144 68.868 0.249 0.000 0.968 373 T HN 0.250 nan 8.240 nan 0.000 0.462 374 L N 3.056 124.449 121.223 0.282 0.000 2.277 374 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 374 L C 1.339 178.303 176.870 0.157 0.000 1.028 374 L CA -0.693 54.250 54.840 0.172 0.000 0.835 374 L CB 1.186 43.336 42.059 0.152 0.000 1.215 374 L HN 0.788 nan 8.230 nan 0.000 0.425 375 G N 1.405 110.277 108.800 0.120 0.000 3.233 375 G HA2 0.071 4.030 3.960 -0.002 0.000 0.227 375 G HA3 0.071 4.030 3.960 -0.002 0.000 0.227 375 G C 1.135 176.035 174.900 0.000 0.000 1.175 375 G CA 0.459 45.641 45.100 0.138 0.000 0.781 375 G HN 0.792 nan 8.290 nan 0.000 0.542 376 G N 0.308 109.050 108.800 -0.098 0.000 2.551 376 G HA2 0.020 3.978 3.960 -0.002 0.000 0.216 376 G HA3 0.020 3.978 3.960 -0.002 0.000 0.216 376 G C 0.848 175.685 174.900 -0.106 0.000 1.137 376 G CA -0.185 44.828 45.100 -0.145 0.000 0.798 376 G HN 0.422 nan 8.290 nan 0.000 0.536 377 F N 1.818 121.800 119.950 0.053 0.000 2.843 377 F HA 0.319 4.845 4.527 -0.002 0.000 0.290 377 F C 1.324 177.093 175.800 -0.053 0.000 1.221 377 F CA -0.611 57.408 58.000 0.033 0.000 1.413 377 F CB 0.369 39.399 39.000 0.051 0.000 1.019 377 F HN 0.005 nan 8.300 nan 0.000 0.512 378 S N 0.182 115.826 115.700 -0.093 0.000 2.523 378 S HA 0.304 4.773 4.470 -0.002 0.000 0.275 378 S C 1.365 175.874 174.600 -0.151 0.000 1.281 378 S CA -0.193 57.879 58.200 -0.214 0.000 1.050 378 S CB 1.323 63.997 63.200 -0.876 0.000 0.937 378 S HN 0.483 nan 8.310 nan 0.000 0.492 379 G N 3.483 112.264 108.800 -0.032 0.000 2.464 379 G HA2 0.013 3.971 3.960 -0.002 0.000 0.217 379 G HA3 0.013 3.971 3.960 -0.002 0.000 0.217 379 G C 0.653 175.547 174.900 -0.011 0.000 1.138 379 G CA 0.314 45.373 45.100 -0.069 0.000 0.793 379 G HN 0.791 nan 8.290 nan 0.000 0.539 380 H N 0.213 119.335 119.070 0.086 0.000 2.505 380 H HA 0.511 5.066 4.556 -0.002 0.000 0.351 380 H C 0.267 175.615 175.328 0.034 0.000 1.151 380 H CA -0.283 55.806 56.048 0.069 0.000 1.339 380 H CB 1.567 31.452 29.762 0.204 0.000 1.483 380 H HN 0.175 nan 8.280 nan 0.000 0.558 381 A N 2.057 124.950 122.820 0.121 0.000 2.440 381 A HA 0.384 4.702 4.320 -0.002 0.000 0.251 381 A C 0.968 178.609 177.584 0.095 0.000 1.089 381 A CA 0.194 52.268 52.037 0.061 0.000 0.779 381 A CB -0.004 18.970 19.000 -0.045 0.000 1.022 381 A HN 0.773 nan 8.150 nan 0.000 0.492 382 G N -0.091 108.743 108.800 0.057 0.000 2.634 382 G HA2 0.315 4.274 3.960 -0.002 0.000 0.255 382 G HA3 0.315 4.274 3.960 -0.002 0.000 0.255 382 G C 0.707 175.582 174.900 -0.042 0.000 1.205 382 G CA 0.348 45.364 45.100 -0.139 0.000 0.884 382 G HN 0.980 nan 8.290 nan 0.000 0.549 383 Q N -0.161 119.609 119.800 -0.049 0.000 2.047 383 Q HA -0.285 4.054 4.340 -0.002 0.000 0.211 383 Q C 2.111 178.119 176.000 0.013 0.000 1.005 383 Q CA 2.732 58.536 55.803 0.002 0.000 0.866 383 Q CB -0.243 28.495 28.738 0.001 0.000 0.938 383 Q HN 0.751 nan 8.270 nan 0.000 0.414 384 D N -0.081 120.322 120.400 0.005 0.000 2.116 384 D HA -0.242 4.396 4.640 -0.002 0.000 0.193 384 D C 1.517 177.841 176.300 0.039 0.000 0.998 384 D CA 1.969 55.982 54.000 0.022 0.000 0.836 384 D CB -0.751 40.060 40.800 0.019 0.000 0.951 384 D HN 0.548 nan 8.370 nan 0.000 0.449 385 E N -0.287 119.936 120.200 0.039 0.000 2.110 385 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 385 E C 2.156 178.808 176.600 0.086 0.000 0.988 385 E CA 0.402 56.836 56.400 0.058 0.000 0.804 385 E CB -0.058 29.665 29.700 0.040 0.000 0.745 385 E HN 0.149 nan 8.360 nan 0.000 0.458 386 L N 0.556 121.816 121.223 0.061 0.000 2.017 386 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 386 L C 2.169 179.114 176.870 0.125 0.000 1.073 386 L CA 1.342 56.231 54.840 0.082 0.000 0.745 386 L CB -0.666 41.420 42.059 0.045 0.000 0.894 386 L HN 0.221 nan 8.230 nan 0.000 0.432 387 L N -0.574 120.698 121.223 0.081 0.000 2.083 387 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 387 L C 2.224 179.137 176.870 0.071 0.000 1.083 387 L CA 1.632 56.511 54.840 0.067 0.000 0.752 387 L CB -1.285 40.799 42.059 0.042 0.000 0.899 387 L HN 0.324 nan 8.230 nan 0.000 0.433 388 D N -1.575 118.875 120.400 0.084 0.000 2.097 388 D HA -0.226 4.413 4.640 -0.002 0.000 0.197 388 D C 1.935 178.286 176.300 0.084 0.000 0.984 388 D CA 0.885 54.928 54.000 0.070 0.000 0.826 388 D CB -0.209 40.635 40.800 0.074 0.000 0.973 388 D HN 0.326 nan 8.370 nan 0.000 0.460 389 W N 1.054 122.322 121.300 -0.053 0.000 2.335 389 W HA -0.151 4.509 4.660 -0.000 0.000 0.311 389 W C 1.687 178.151 176.519 -0.092 0.000 1.213 389 W CA 0.879 58.172 57.345 -0.087 0.000 1.274 389 W CB -0.138 29.258 29.460 -0.107 0.000 1.148 389 W HN -0.077 nan 8.180 nan 0.000 0.498 390 L N 0.572 121.874 121.223 0.131 0.000 2.552 390 L HA 0.022 4.361 4.340 -0.002 0.000 0.227 390 L C 1.046 177.879 176.870 -0.062 0.000 1.146 390 L CA 0.953 55.800 54.840 0.012 0.000 0.858 390 L CB -2.078 40.043 42.059 0.103 0.000 0.969 390 L HN 0.106 nan 8.230 nan 0.000 0.451 391 Q N 0.078 119.846 119.800 -0.054 0.000 2.308 391 Q HA 0.182 4.521 4.340 -0.002 0.000 0.313 391 Q C 1.304 177.253 176.000 -0.085 0.000 1.075 391 Q CA 1.169 56.939 55.803 -0.054 0.000 0.995 391 Q CB 0.261 28.974 28.738 -0.042 0.000 1.107 391 Q HN 0.509 nan 8.270 nan 0.000 0.380 392 G N 2.982 111.746 108.800 -0.060 0.000 2.241 392 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.244 392 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.244 392 G C -0.363 174.498 174.900 -0.065 0.000 0.998 392 G CA 0.094 45.156 45.100 -0.063 0.000 0.621 392 G HN 0.628 nan 8.290 nan 0.000 0.519 393 E N 1.721 121.875 120.200 -0.077 0.000 2.324 393 E HA 0.227 4.576 4.350 -0.002 0.000 0.271 393 E C -0.902 175.676 176.600 -0.037 0.000 1.028 393 E CA -1.150 55.209 56.400 -0.067 0.000 0.890 393 E CB 1.506 31.158 29.700 -0.080 0.000 1.004 393 E HN 0.321 nan 8.360 nan 0.000 0.431 394 P HA -0.126 nan 4.420 nan 0.000 0.216 394 P C 0.317 177.609 177.300 -0.013 0.000 1.153 394 P CA 1.103 64.191 63.100 -0.020 0.000 0.848 394 P CB 0.752 32.441 31.700 -0.019 0.000 0.787 395 R N -0.296 120.197 120.500 -0.011 0.000 2.575 395 R HA 0.542 4.880 4.340 -0.002 0.000 0.293 395 R C -1.690 174.612 176.300 0.003 0.000 0.983 395 R CA -0.623 55.474 56.100 -0.004 0.000 0.887 395 R CB 2.303 32.600 30.300 -0.005 0.000 1.184 395 R HN -0.195 nan 8.270 nan 0.000 0.445 396 V N 4.561 124.480 119.914 0.009 0.000 2.525 396 V HA 0.352 4.471 4.120 -0.002 0.000 0.299 396 V C -0.498 175.607 176.094 0.019 0.000 1.034 396 V CA -0.839 61.475 62.300 0.023 0.000 0.863 396 V CB 2.006 33.850 31.823 0.035 0.000 0.999 396 V HN 0.453 nan 8.190 nan 0.000 0.423 397 V N 6.208 126.132 119.914 0.016 0.000 2.394 397 V HA 0.474 4.592 4.120 -0.002 0.000 0.282 397 V C -0.257 175.845 176.094 0.013 0.000 1.031 397 V CA -0.518 61.783 62.300 0.002 0.000 0.881 397 V CB 1.602 33.410 31.823 -0.025 0.000 0.982 397 V HN 0.582 nan 8.190 nan 0.000 0.451 398 L N 6.264 127.498 121.223 0.019 0.000 2.357 398 L HA 0.787 5.126 4.340 -0.002 0.000 0.273 398 L C 0.095 176.990 176.870 0.041 0.000 1.080 398 L CA 0.311 55.172 54.840 0.035 0.000 0.803 398 L CB 1.744 43.824 42.059 0.035 0.000 1.174 398 L HN 0.642 nan 8.230 nan 0.000 0.443 399 V N -1.480 118.480 119.914 0.076 0.000 3.130 399 V HA 0.545 4.664 4.120 -0.002 0.000 0.308 399 V C -0.379 175.840 176.094 0.208 0.000 1.413 399 V CA -0.960 61.415 62.300 0.124 0.000 1.053 399 V CB 1.440 33.338 31.823 0.126 0.000 1.075 399 V HN 0.835 nan 8.190 nan 0.000 0.465 400 H N 0.260 119.390 119.070 0.100 0.000 2.794 400 H HA 0.034 4.589 4.556 -0.002 0.000 0.324 400 H C -0.218 175.098 175.328 -0.021 0.000 1.037 400 H CA 1.724 57.812 56.048 0.067 0.000 1.062 400 H CB -0.951 28.881 29.762 0.117 0.000 1.622 400 H HN 2.433 nan 8.280 nan 0.000 0.371 401 G N 2.568 111.340 108.800 -0.046 0.000 2.340 401 G HA2 0.200 4.158 3.960 -0.002 0.000 0.300 401 G HA3 0.200 4.158 3.960 -0.002 0.000 0.300 401 G C -1.219 173.639 174.900 -0.071 0.000 1.488 401 G CA -0.556 44.501 45.100 -0.072 0.000 0.878 401 G HN 0.295 nan 8.290 nan 0.000 0.618 402 E N 0.289 120.432 120.200 -0.095 0.000 2.324 402 E HA 0.144 4.493 4.350 -0.002 0.000 0.271 402 E C 1.162 177.739 176.600 -0.039 0.000 1.028 402 E CA 0.129 56.490 56.400 -0.065 0.000 0.890 402 E CB 1.972 31.627 29.700 -0.075 0.000 1.004 402 E HN 0.685 nan 8.360 nan 0.000 0.431 403 E N 3.253 123.440 120.200 -0.021 0.000 2.113 403 E HA -0.358 3.991 4.350 -0.002 0.000 0.210 403 E C 0.993 177.586 176.600 -0.011 0.000 1.040 403 E CA 2.182 58.576 56.400 -0.010 0.000 0.847 403 E CB 0.202 29.899 29.700 -0.005 0.000 0.755 403 E HN 0.496 nan 8.360 nan 0.000 0.459 404 E N 0.652 120.843 120.200 -0.014 0.000 2.049 404 E HA -0.220 4.128 4.350 -0.002 0.000 0.198 404 E C 2.049 178.641 176.600 -0.012 0.000 1.007 404 E CA 1.923 58.317 56.400 -0.011 0.000 0.809 404 E CB -0.155 29.539 29.700 -0.010 0.000 0.749 404 E HN 0.293 nan 8.360 nan 0.000 0.450 405 K N -0.078 120.307 120.400 -0.025 0.000 2.147 405 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 405 K C 1.883 178.474 176.600 -0.016 0.000 1.049 405 K CA 0.748 57.018 56.287 -0.029 0.000 0.936 405 K CB -0.096 32.365 32.500 -0.066 0.000 0.722 405 K HN 0.004 nan 8.250 nan 0.000 0.446 406 L N 0.649 121.864 121.223 -0.012 0.000 2.056 406 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 406 L C 2.043 178.917 176.870 0.006 0.000 1.078 406 L CA 1.338 56.179 54.840 0.002 0.000 0.749 406 L CB -0.535 41.529 42.059 0.008 0.000 0.901 406 L HN 0.143 nan 8.230 nan 0.000 0.433 407 L N -0.737 120.488 121.223 0.003 0.000 2.083 407 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 407 L C 2.679 179.553 176.870 0.006 0.000 1.083 407 L CA 1.846 56.689 54.840 0.005 0.000 0.752 407 L CB -1.789 40.272 42.059 0.003 0.000 0.899 407 L HN 0.286 nan 8.230 nan 0.000 0.433 408 A N -0.037 122.786 122.820 0.005 0.000 1.859 408 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 408 A C 2.383 179.974 177.584 0.011 0.000 1.198 408 A CA 1.924 53.965 52.037 0.007 0.000 0.629 408 A CB -0.978 18.025 19.000 0.005 0.000 0.830 408 A HN 0.381 nan 8.150 nan 0.000 0.446 409 L N -0.687 120.543 121.223 0.012 0.000 2.079 409 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 409 L C 2.543 179.424 176.870 0.019 0.000 1.081 409 L CA 1.648 56.499 54.840 0.018 0.000 0.752 409 L CB -0.782 41.291 42.059 0.022 0.000 0.896 409 L HN 0.495 nan 8.230 nan 0.000 0.433 410 G N -0.321 108.489 108.800 0.016 0.000 2.440 410 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 410 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 410 G C 1.647 176.555 174.900 0.012 0.000 1.154 410 G CA 0.995 46.104 45.100 0.015 0.000 0.767 410 G HN 0.342 nan 8.290 nan 0.000 0.552 411 K N -0.098 120.308 120.400 0.011 0.000 2.026 411 K HA 0.044 4.363 4.320 -0.002 0.000 0.208 411 K C 2.554 179.160 176.600 0.010 0.000 1.048 411 K CA 0.898 57.191 56.287 0.009 0.000 0.929 411 K CB -0.286 32.219 32.500 0.008 0.000 0.713 411 K HN 0.327 nan 8.250 nan 0.000 0.439 412 L N 0.863 122.093 121.223 0.012 0.000 2.079 412 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 412 L C 2.321 179.199 176.870 0.013 0.000 1.081 412 L CA 1.050 55.898 54.840 0.013 0.000 0.752 412 L CB -0.387 41.682 42.059 0.016 0.000 0.896 412 L HN 0.248 nan 8.230 nan 0.000 0.433 413 L N -0.653 120.579 121.223 0.015 0.000 2.027 413 L HA -0.148 4.191 4.340 -0.002 0.000 0.206 413 L C 2.923 179.798 176.870 0.009 0.000 1.074 413 L CA 1.089 55.937 54.840 0.015 0.000 0.745 413 L CB -0.799 41.272 42.059 0.019 0.000 0.898 413 L HN 0.203 nan 8.230 nan 0.000 0.433 414 A N 0.453 123.278 122.820 0.008 0.000 1.883 414 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 414 A C 2.239 179.826 177.584 0.004 0.000 1.186 414 A CA 1.610 53.650 52.037 0.006 0.000 0.624 414 A CB -0.871 18.132 19.000 0.005 0.000 0.822 414 A HN 0.388 nan 8.150 nan 0.000 0.444 415 L N -1.463 119.764 121.223 0.005 0.000 2.265 415 L HA -0.112 4.227 4.340 -0.002 0.000 0.215 415 L C 2.629 179.501 176.870 0.003 0.000 1.117 415 L CA 1.421 56.263 54.840 0.004 0.000 0.782 415 L CB -0.411 41.652 42.059 0.006 0.000 0.914 415 L HN 0.425 nan 8.230 nan 0.000 0.441 416 R N 0.153 120.656 120.500 0.004 0.000 2.299 416 R HA 0.014 4.353 4.340 -0.002 0.000 0.197 416 R C 1.224 177.523 176.300 -0.001 0.000 0.971 416 R CA 0.725 56.826 56.100 0.002 0.000 1.030 416 R CB 0.194 30.496 30.300 0.003 0.000 0.932 416 R HN 0.375 nan 8.270 nan 0.000 0.477 417 G N -0.004 108.795 108.800 -0.001 0.000 2.163 417 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.213 417 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.213 417 G C -0.337 174.561 174.900 -0.004 0.000 0.991 417 G CA -0.236 44.862 45.100 -0.003 0.000 0.653 417 G HN 0.396 nan 8.290 nan 0.000 0.518 418 Q N 0.338 120.137 119.800 -0.002 0.000 2.235 418 Q HA 0.438 4.777 4.340 -0.002 0.000 0.250 418 Q C -0.213 175.787 176.000 0.000 0.000 0.909 418 Q CA -0.432 55.369 55.803 -0.003 0.000 0.910 418 Q CB 1.192 29.929 28.738 -0.001 0.000 1.223 418 Q HN 0.436 nan 8.270 nan 0.000 0.432 419 E N 1.864 122.063 120.200 -0.001 0.000 1.858 419 E HA 0.091 4.439 4.350 -0.002 0.000 0.267 419 E C -0.800 175.801 176.600 0.003 0.000 1.215 419 E CA -0.127 56.272 56.400 -0.001 0.000 0.952 419 E CB 0.755 30.453 29.700 -0.003 0.000 1.058 419 E HN 0.200 nan 8.360 nan 0.000 0.407 420 V N 3.011 122.928 119.914 0.005 0.000 2.863 420 V HA 0.542 4.660 4.120 -0.002 0.000 0.307 420 V C -0.404 175.694 176.094 0.006 0.000 1.061 420 V CA -0.038 62.267 62.300 0.008 0.000 1.024 420 V CB 1.741 33.571 31.823 0.012 0.000 1.049 420 V HN 0.753 nan 8.190 nan 0.000 0.471 421 S N 4.986 120.690 115.700 0.006 0.000 2.606 421 S HA 0.505 4.974 4.470 -0.002 0.000 0.290 421 S C -1.565 173.038 174.600 0.004 0.000 1.103 421 S CA -0.854 57.348 58.200 0.003 0.000 0.870 421 S CB 0.780 63.979 63.200 -0.002 0.000 1.077 421 S HN 0.610 nan 8.310 nan 0.000 0.448 422 L N 2.434 123.660 121.223 0.006 0.000 2.439 422 L HA 0.823 5.162 4.340 -0.002 0.000 0.261 422 L C 0.996 177.869 176.870 0.004 0.000 1.153 422 L CA 0.103 54.949 54.840 0.010 0.000 0.808 422 L CB 0.628 42.696 42.059 0.014 0.000 1.126 422 L HN 1.065 nan 8.230 nan 0.000 0.460 423 A N 2.270 125.094 122.820 0.007 0.000 2.302 423 A HA 0.742 5.060 4.320 -0.002 0.000 0.285 423 A C -0.097 177.497 177.584 0.016 0.000 1.105 423 A CA -0.484 51.549 52.037 -0.005 0.000 0.816 423 A CB 0.411 19.401 19.000 -0.017 0.000 1.067 423 A HN 0.687 nan 8.150 nan 0.000 0.489 424 R N 0.369 120.869 120.500 -0.000 0.000 2.534 424 R HA 0.323 4.661 4.340 -0.002 0.000 0.301 424 R C -1.059 175.259 176.300 0.029 0.000 0.961 424 R CA -0.567 55.554 56.100 0.035 0.000 0.871 424 R CB 1.695 32.009 30.300 0.023 0.000 1.170 424 R HN 0.724 nan 8.270 nan 0.000 0.446 425 F N 2.010 121.937 119.950 -0.040 0.000 2.623 425 F HA -0.022 4.504 4.527 -0.002 0.000 0.386 425 F C 1.454 177.171 175.800 -0.137 0.000 1.068 425 F CA 2.283 60.246 58.000 -0.060 0.000 1.265 425 F CB 0.550 39.557 39.000 0.011 0.000 1.026 425 F HN 0.912 nan 8.300 nan 0.000 0.568 426 G N 3.806 112.120 108.800 -0.810 0.000 2.196 426 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.268 426 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.268 426 G C 0.279 174.972 174.900 -0.344 0.000 0.975 426 G CA 0.440 45.160 45.100 -0.634 0.000 0.648 426 G HN 0.839 nan 8.290 nan 0.000 0.538 427 E N 0.986 121.037 120.200 -0.248 0.000 2.001 427 E HA 0.508 4.857 4.350 -0.002 0.000 0.279 427 E C 1.087 177.584 176.600 -0.171 0.000 1.045 427 E CA -0.131 56.182 56.400 -0.145 0.000 0.833 427 E CB -0.122 29.536 29.700 -0.070 0.000 1.077 427 E HN 0.424 nan 8.360 nan 0.000 0.397 428 G N 2.586 111.293 108.800 -0.155 0.000 2.432 428 G HA2 0.229 4.187 3.960 -0.002 0.000 0.239 428 G HA3 0.229 4.187 3.960 -0.002 0.000 0.239 428 G C -0.337 174.509 174.900 -0.089 0.000 1.291 428 G CA -0.397 44.624 45.100 -0.132 0.000 0.863 428 G HN 0.408 nan 8.290 nan 0.000 0.560 429 V N 5.680 125.543 119.914 -0.086 0.000 2.409 429 V HA 0.348 4.467 4.120 -0.002 0.000 0.291 429 V C -1.700 174.366 176.094 -0.047 0.000 1.020 429 V CA -1.506 60.757 62.300 -0.061 0.000 0.848 429 V CB 1.975 33.759 31.823 -0.064 0.000 0.990 429 V HN 0.725 nan 8.190 nan 0.000 0.430 430 P HA 0.206 nan 4.420 nan 0.000 0.271 430 P C -0.441 176.847 177.300 -0.020 0.000 1.218 430 P CA 0.178 63.264 63.100 -0.025 0.000 0.780 430 P CB 1.473 33.162 31.700 -0.019 0.000 0.901 431 V N 0.000 119.905 119.914 -0.015 0.000 2.409 431 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 431 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 431 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556