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 1on3_1_D DATA FIRST_RESID 7 DATA SEQUENCE LKLASTMEGR VEQLAEQRQV IEAGGGERRV EKQHSQGKQT ARERLNNLLD DATA SEQUENCE PHSFDEVGAF RKHRTTLFGM DKAVVPADGV VTGRGTILGR PVHAASQDFT DATA SEQUENCE VMGGSAGETQ STKVVETMEQ ALLTGTPFLF FYDSGGARIQ EGIDSLSGYG DATA SEQUENCE KMFFANVKLS GVVPQIAIIA GPCAGGASYS PALTDFIIMT KKAHMFITGP DATA SEQUENCE QVIKSVTGED VTADELGGAE AHMAISGNIH FVAEDDDAAE LIAKKLLSFL DATA SEQUENCE PQNNTEEASF VNPNNDVSPN TELRDIVPID GKKGYDVRDV IAKIVDWGDY DATA SEQUENCE LEVKAGYATN LVTAFARVNG RSVGIVANQP SVMSGCLDIN ASDKAAEFVN DATA SEQUENCE FCDSFNIPLV QLVDVPGFLP GVQQEYGGII RHGAKMLYAY SEATVPKITV DATA SEQUENCE VLRKAYGGSY LAMCNRDLGA DAVYAWPSAE IAVMGAEGAA NVIFRKEIKX DATA SEQUENCE XXXXDAMRAE KIEEYQNAFN TPYVAAARGQ VDDVIDPADT RRKIASALEM DATA SEQUENCE YATKRQTRPA KKHGNFPC 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.862 176.870 -0.013 0.000 1.165 7 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 7 L CB 0.000 42.062 42.059 0.005 0.000 0.961 8 K N 1.173 121.566 120.400 -0.011 0.000 2.213 8 K HA 0.686 5.005 4.320 -0.002 0.000 0.270 8 K C -0.510 176.080 176.600 -0.018 0.000 1.002 8 K CA -0.694 55.584 56.287 -0.014 0.000 0.868 8 K CB 1.192 33.686 32.500 -0.010 0.000 1.093 8 K HN 0.661 nan 8.250 nan 0.000 0.454 9 L N 3.327 124.536 121.223 -0.024 0.000 2.483 9 L HA 0.075 4.414 4.340 -0.002 0.000 0.276 9 L C 0.874 177.732 176.870 -0.020 0.000 1.213 9 L CA -0.289 54.534 54.840 -0.027 0.000 0.843 9 L CB 0.534 42.574 42.059 -0.033 0.000 1.107 9 L HN 0.796 nan 8.230 nan 0.000 0.487 10 A N 1.826 124.635 122.820 -0.019 0.000 2.310 10 A HA 0.228 4.547 4.320 -0.002 0.000 0.260 10 A C 1.196 178.772 177.584 -0.014 0.000 1.112 10 A CA 0.288 52.317 52.037 -0.013 0.000 0.804 10 A CB 0.296 19.290 19.000 -0.011 0.000 1.081 10 A HN 0.881 nan 8.150 nan 0.000 0.499 11 S N -1.415 114.279 115.700 -0.010 0.000 2.446 11 S HA 0.107 4.575 4.470 -0.002 0.000 0.225 11 S C 0.856 175.450 174.600 -0.010 0.000 1.016 11 S CA 1.137 59.331 58.200 -0.010 0.000 0.943 11 S CB -0.306 62.889 63.200 -0.008 0.000 0.786 11 S HN 0.994 nan 8.310 nan 0.000 0.508 12 T N -0.314 114.234 114.554 -0.010 0.000 2.907 12 T HA 0.543 4.892 4.350 -0.002 0.000 0.290 12 T C 0.518 175.211 174.700 -0.012 0.000 1.066 12 T CA -0.615 61.479 62.100 -0.010 0.000 1.012 12 T CB 1.555 70.418 68.868 -0.007 0.000 1.184 12 T HN 0.075 nan 8.240 nan 0.000 0.522 13 M N 1.336 120.929 119.600 -0.012 0.000 2.175 13 M HA 0.077 4.556 4.480 -0.002 0.000 0.264 13 M C 1.805 178.099 176.300 -0.011 0.000 1.063 13 M CA 1.721 57.013 55.300 -0.013 0.000 1.119 13 M CB -0.303 32.289 32.600 -0.013 0.000 1.377 13 M HN 0.588 nan 8.290 nan 0.000 0.415 14 E N -0.479 119.717 120.200 -0.007 0.000 2.072 14 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 14 E C 2.072 178.670 176.600 -0.003 0.000 0.985 14 E CA 1.463 57.861 56.400 -0.004 0.000 0.801 14 E CB -0.897 28.802 29.700 -0.003 0.000 0.750 14 E HN 0.650 nan 8.360 nan 0.000 0.452 15 G N 1.324 110.121 108.800 -0.005 0.000 2.408 15 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 15 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 15 G C 1.683 176.579 174.900 -0.006 0.000 1.150 15 G CA 0.341 45.439 45.100 -0.004 0.000 0.776 15 G HN 0.167 nan 8.290 nan 0.000 0.542 16 R N -0.217 120.276 120.500 -0.012 0.000 2.115 16 R HA 0.033 4.372 4.340 -0.002 0.000 0.230 16 R C 2.542 178.832 176.300 -0.018 0.000 1.111 16 R CA 0.811 56.899 56.100 -0.020 0.000 0.976 16 R CB -0.435 29.848 30.300 -0.029 0.000 0.870 16 R HN 0.288 nan 8.270 nan 0.000 0.445 17 V N 1.471 121.379 119.914 -0.011 0.000 2.515 17 V HA -0.203 3.916 4.120 -0.002 0.000 0.250 17 V C 1.953 178.051 176.094 0.007 0.000 1.058 17 V CA 1.717 64.014 62.300 -0.004 0.000 1.064 17 V CB -0.333 31.489 31.823 -0.002 0.000 0.675 17 V HN 0.342 nan 8.190 nan 0.000 0.461 18 E N -0.318 119.886 120.200 0.007 0.000 2.072 18 E HA -0.264 4.084 4.350 -0.002 0.000 0.190 18 E C 2.252 178.865 176.600 0.020 0.000 0.982 18 E CA 1.204 57.613 56.400 0.014 0.000 0.803 18 E CB -0.129 29.578 29.700 0.011 0.000 0.755 18 E HN 0.652 nan 8.360 nan 0.000 0.453 19 Q N 0.910 120.717 119.800 0.012 0.000 2.124 19 Q HA -0.208 4.130 4.340 -0.002 0.000 0.202 19 Q C 2.289 178.307 176.000 0.030 0.000 0.977 19 Q CA 1.071 56.884 55.803 0.016 0.000 0.850 19 Q CB -0.047 28.691 28.738 -0.001 0.000 0.901 19 Q HN 0.209 nan 8.270 nan 0.000 0.429 20 L N 0.655 121.888 121.223 0.016 0.000 2.046 20 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 20 L C 2.239 179.178 176.870 0.115 0.000 1.077 20 L CA 2.259 57.119 54.840 0.033 0.000 0.747 20 L CB -0.935 41.118 42.059 -0.010 0.000 0.896 20 L HN 0.270 nan 8.230 nan 0.000 0.432 21 A N -0.869 121.998 122.820 0.078 0.000 1.902 21 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 21 A C 2.150 179.784 177.584 0.083 0.000 1.181 21 A CA 1.726 53.811 52.037 0.080 0.000 0.623 21 A CB -0.609 18.421 19.000 0.051 0.000 0.818 21 A HN 0.609 nan 8.150 nan 0.000 0.443 22 E N -0.479 119.763 120.200 0.071 0.000 2.023 22 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 22 E C 2.356 179.009 176.600 0.088 0.000 1.003 22 E CA 1.357 57.795 56.400 0.063 0.000 0.809 22 E CB -0.203 29.526 29.700 0.050 0.000 0.755 22 E HN 0.550 nan 8.360 nan 0.000 0.449 23 Q N 0.340 120.222 119.800 0.135 0.000 2.061 23 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 23 Q C 2.206 178.326 176.000 0.199 0.000 0.984 23 Q CA 1.238 57.169 55.803 0.213 0.000 0.846 23 Q CB -0.395 28.542 28.738 0.332 0.000 0.902 23 Q HN 0.221 nan 8.270 nan 0.000 0.421 24 R N 0.796 121.443 120.500 0.245 0.000 2.096 24 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 24 R C 2.296 178.579 176.300 -0.029 0.000 1.127 24 R CA 1.527 57.651 56.100 0.040 0.000 0.968 24 R CB -0.069 30.318 30.300 0.144 0.000 0.861 24 R HN 0.339 nan 8.270 nan 0.000 0.440 25 Q N 0.250 120.066 119.800 0.026 0.000 2.084 25 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 25 Q C 1.880 177.875 176.000 -0.008 0.000 0.978 25 Q CA 1.892 57.700 55.803 0.009 0.000 0.844 25 Q CB 0.056 28.809 28.738 0.025 0.000 0.898 25 Q HN 0.263 nan 8.270 nan 0.000 0.426 26 V N 1.497 121.412 119.914 0.002 0.000 2.237 26 V HA -0.292 3.827 4.120 -0.002 0.000 0.245 26 V C 2.530 178.601 176.094 -0.039 0.000 1.046 26 V CA 1.539 63.837 62.300 -0.004 0.000 1.007 26 V CB -0.621 31.214 31.823 0.020 0.000 0.638 26 V HN 0.425 nan 8.190 nan 0.000 0.445 27 I N 0.205 120.722 120.570 -0.087 0.000 2.145 27 I HA -0.290 3.879 4.170 -0.002 0.000 0.244 27 I C 2.502 178.553 176.117 -0.110 0.000 1.075 27 I CA 1.869 63.081 61.300 -0.146 0.000 1.332 27 I CB -1.314 36.473 38.000 -0.355 0.000 1.033 27 I HN 0.477 nan 8.210 nan 0.000 0.410 28 E N 0.339 120.480 120.200 -0.098 0.000 2.333 28 E HA -0.104 4.245 4.350 -0.002 0.000 0.198 28 E C 2.018 178.593 176.600 -0.042 0.000 1.007 28 E CA 0.869 57.232 56.400 -0.061 0.000 0.845 28 E CB -0.071 29.604 29.700 -0.041 0.000 0.766 28 E HN 0.492 nan 8.360 nan 0.000 0.507 29 A N 0.735 123.533 122.820 -0.037 0.000 2.235 29 A HA 0.210 4.529 4.320 -0.002 0.000 0.208 29 A C 1.475 179.038 177.584 -0.035 0.000 1.172 29 A CA 0.821 52.840 52.037 -0.029 0.000 0.786 29 A CB -0.716 18.273 19.000 -0.019 0.000 0.804 29 A HN 0.330 nan 8.150 nan 0.000 0.479 30 G N -0.478 108.298 108.800 -0.040 0.000 2.634 30 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.309 30 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.309 30 G C 1.288 176.165 174.900 -0.037 0.000 1.265 30 G CA 0.391 45.468 45.100 -0.040 0.000 0.998 30 G HN 1.324 nan 8.290 nan 0.000 0.551 31 G N 0.399 109.173 108.800 -0.043 0.000 2.776 31 G HA2 0.532 4.491 3.960 -0.002 0.000 0.209 31 G HA3 0.532 4.491 3.960 -0.002 0.000 0.209 31 G C 1.275 176.154 174.900 -0.034 0.000 1.145 31 G CA 1.594 46.667 45.100 -0.045 0.000 0.791 31 G HN 2.534 nan 8.290 nan 0.000 0.530 32 G N -0.614 108.167 108.800 -0.032 0.000 2.515 32 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.686 32 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.686 32 G C 0.181 175.065 174.900 -0.027 0.000 1.274 32 G CA 0.305 45.391 45.100 -0.024 0.000 0.874 32 G HN 0.157 nan 8.290 nan 0.000 0.631 33 E N 0.096 120.286 120.200 -0.017 0.000 2.070 33 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 33 E C 2.455 179.045 176.600 -0.016 0.000 1.004 33 E CA 2.229 58.620 56.400 -0.014 0.000 0.805 33 E CB -0.084 29.616 29.700 -0.000 0.000 0.744 33 E HN 0.517 nan 8.360 nan 0.000 0.451 34 R N 0.672 121.167 120.500 -0.008 0.000 2.080 34 R HA -0.095 4.244 4.340 -0.002 0.000 0.236 34 R C 2.298 178.594 176.300 -0.007 0.000 1.137 34 R CA 2.029 58.127 56.100 -0.002 0.000 0.943 34 R CB -0.452 29.850 30.300 0.003 0.000 0.846 34 R HN 0.186 nan 8.270 nan 0.000 0.431 35 R N -0.188 120.305 120.500 -0.013 0.000 2.120 35 R HA -0.073 4.266 4.340 -0.002 0.000 0.234 35 R C 2.318 178.596 176.300 -0.037 0.000 1.123 35 R CA 1.385 57.481 56.100 -0.006 0.000 0.975 35 R CB -0.238 30.053 30.300 -0.015 0.000 0.866 35 R HN 0.093 nan 8.270 nan 0.000 0.446 36 V N 1.175 121.038 119.914 -0.084 0.000 2.358 36 V HA -0.208 3.910 4.120 -0.002 0.000 0.246 36 V C 1.954 177.881 176.094 -0.279 0.000 1.047 36 V CA 1.764 63.938 62.300 -0.209 0.000 1.035 36 V CB -0.368 31.343 31.823 -0.186 0.000 0.658 36 V HN 0.346 nan 8.190 nan 0.000 0.452 37 E N 0.064 120.206 120.200 -0.098 0.000 2.110 37 E HA -0.265 4.083 4.350 -0.002 0.000 0.193 37 E C 2.243 178.852 176.600 0.015 0.000 0.988 37 E CA 1.304 57.705 56.400 0.001 0.000 0.804 37 E CB -0.147 29.572 29.700 0.032 0.000 0.745 37 E HN 0.531 nan 8.360 nan 0.000 0.458 38 K N 1.130 121.531 120.400 0.003 0.000 2.026 38 K HA -0.288 4.031 4.320 -0.002 0.000 0.208 38 K C 2.329 178.947 176.600 0.030 0.000 1.048 38 K CA 1.719 58.025 56.287 0.031 0.000 0.929 38 K CB -0.001 32.530 32.500 0.051 0.000 0.713 38 K HN -0.083 nan 8.250 nan 0.000 0.439 39 Q N 0.373 120.170 119.800 -0.005 0.000 2.045 39 Q HA -0.224 4.115 4.340 -0.002 0.000 0.206 39 Q C 1.695 177.716 176.000 0.036 0.000 0.991 39 Q CA 2.297 58.093 55.803 -0.013 0.000 0.851 39 Q CB -0.324 28.370 28.738 -0.074 0.000 0.911 39 Q HN 0.612 nan 8.270 nan 0.000 0.418 40 H N -0.869 118.204 119.070 0.006 0.000 2.352 40 H HA -0.098 4.456 4.556 -0.002 0.000 0.299 40 H C 2.264 177.589 175.328 -0.005 0.000 1.097 40 H CA 1.161 57.206 56.048 -0.006 0.000 1.311 40 H CB -0.015 29.743 29.762 -0.006 0.000 1.377 40 H HN 0.508 nan 8.280 nan 0.000 0.504 41 S N 0.847 116.624 115.700 0.129 0.000 2.419 41 S HA -0.196 4.273 4.470 -0.002 0.000 0.233 41 S C 1.665 176.292 174.600 0.046 0.000 1.016 41 S CA 1.092 59.334 58.200 0.071 0.000 0.974 41 S CB -0.154 63.078 63.200 0.054 0.000 0.786 41 S HN 0.510 nan 8.310 nan 0.000 0.492 42 Q N 0.790 120.615 119.800 0.041 0.000 2.415 42 Q HA 0.314 4.653 4.340 -0.002 0.000 0.206 42 Q C 1.064 177.071 176.000 0.011 0.000 0.946 42 Q CA 0.176 55.988 55.803 0.016 0.000 0.951 42 Q CB -0.107 28.625 28.738 -0.010 0.000 1.026 42 Q HN 0.783 nan 8.270 nan 0.000 0.510 43 G N 1.723 110.540 108.800 0.028 0.000 2.160 43 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.244 43 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.244 43 G C -0.333 174.576 174.900 0.015 0.000 1.022 43 G CA 0.063 45.172 45.100 0.015 0.000 0.741 43 G HN 0.217 nan 8.290 nan 0.000 0.508 44 K N -0.159 120.266 120.400 0.042 0.000 2.316 44 K HA 0.490 4.809 4.320 -0.002 0.000 0.251 44 K C 0.375 177.041 176.600 0.110 0.000 0.934 44 K CA -0.758 55.550 56.287 0.036 0.000 0.802 44 K CB 1.770 34.264 32.500 -0.009 0.000 1.171 44 K HN 0.335 nan 8.250 nan 0.000 0.426 45 Q N 0.706 120.540 119.800 0.056 0.000 2.317 45 Q HA 0.162 4.501 4.340 -0.002 0.000 0.229 45 Q C 0.365 176.379 176.000 0.024 0.000 0.984 45 Q CA -0.434 55.414 55.803 0.075 0.000 0.911 45 Q CB 0.894 29.608 28.738 -0.040 0.000 1.217 45 Q HN 0.678 nan 8.270 nan 0.000 0.501 46 T N -2.496 112.071 114.554 0.022 0.000 2.788 46 T HA 0.383 4.732 4.350 -0.002 0.000 0.280 46 T C 1.100 175.728 174.700 -0.120 0.000 0.984 46 T CA -0.208 61.860 62.100 -0.052 0.000 0.972 46 T CB 0.817 69.650 68.868 -0.058 0.000 1.039 46 T HN 0.641 nan 8.240 nan 0.000 0.530 47 A N 0.814 123.571 122.820 -0.106 0.000 1.883 47 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 47 A C 2.576 180.016 177.584 -0.240 0.000 1.186 47 A CA 1.496 53.440 52.037 -0.156 0.000 0.624 47 A CB -0.803 18.157 19.000 -0.067 0.000 0.822 47 A HN 0.893 nan 8.150 nan 0.000 0.444 48 R N -0.578 119.815 120.500 -0.178 0.000 2.090 48 R HA -0.061 4.278 4.340 -0.002 0.000 0.228 48 R C 2.120 178.285 176.300 -0.226 0.000 1.110 48 R CA 1.331 57.308 56.100 -0.205 0.000 0.973 48 R CB -0.259 29.974 30.300 -0.112 0.000 0.869 48 R HN 0.676 nan 8.270 nan 0.000 0.440 49 E N 0.421 120.516 120.200 -0.175 0.000 2.077 49 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 49 E C 2.059 178.511 176.600 -0.246 0.000 0.989 49 E CA 1.038 57.343 56.400 -0.158 0.000 0.800 49 E CB 0.040 29.694 29.700 -0.076 0.000 0.746 49 E HN 0.252 nan 8.360 nan 0.000 0.452 50 R N 0.377 120.649 120.500 -0.381 0.000 2.081 50 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 50 R C 2.428 178.393 176.300 -0.559 0.000 1.131 50 R CA 1.002 56.725 56.100 -0.628 0.000 0.960 50 R CB -0.246 29.305 30.300 -1.249 0.000 0.856 50 R HN 0.172 nan 8.270 nan 0.000 0.436 51 L N 0.317 121.232 121.223 -0.514 0.000 2.093 51 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 51 L C 2.141 178.831 176.870 -0.301 0.000 1.085 51 L CA 1.071 55.667 54.840 -0.406 0.000 0.755 51 L CB -0.431 41.218 42.059 -0.685 0.000 0.904 51 L HN 0.225 nan 8.230 nan 0.000 0.435 52 N N 0.551 119.084 118.700 -0.279 0.000 2.166 52 N HA -0.180 4.559 4.740 -0.002 0.000 0.186 52 N C 1.465 176.896 175.510 -0.132 0.000 1.019 52 N CA 1.525 54.465 53.050 -0.183 0.000 0.856 52 N CB -0.062 38.330 38.487 -0.159 0.000 0.993 52 N HN 0.330 nan 8.380 nan 0.000 0.426 53 N N -0.800 117.821 118.700 -0.132 0.000 2.300 53 N HA -0.049 4.690 4.740 -0.002 0.000 0.179 53 N C 1.373 176.855 175.510 -0.046 0.000 1.016 53 N CA 0.380 53.379 53.050 -0.084 0.000 0.876 53 N CB 0.083 38.520 38.487 -0.084 0.000 0.979 53 N HN 0.154 nan 8.380 nan 0.000 0.432 54 L N 1.182 122.388 121.223 -0.028 0.000 2.068 54 L HA 0.126 4.465 4.340 -0.002 0.000 0.204 54 L C 0.340 177.210 176.870 -0.001 0.000 1.076 54 L CA 1.116 55.974 54.840 0.030 0.000 0.753 54 L CB -0.206 41.942 42.059 0.147 0.000 0.910 54 L HN -0.003 nan 8.230 nan 0.000 0.439 55 L N 0.355 121.567 121.223 -0.018 0.000 2.439 55 L HA 0.213 4.552 4.340 -0.002 0.000 0.261 55 L C -0.044 176.825 176.870 -0.003 0.000 1.153 55 L CA -1.012 53.827 54.840 -0.002 0.000 0.808 55 L CB 0.037 42.106 42.059 0.018 0.000 1.126 55 L HN 0.046 nan 8.230 nan 0.000 0.460 56 D N 1.252 121.661 120.400 0.015 0.000 2.449 56 D HA 0.081 4.720 4.640 -0.002 0.000 0.236 56 D C -2.195 174.124 176.300 0.032 0.000 1.149 56 D CA -0.764 53.249 54.000 0.021 0.000 0.878 56 D CB 0.164 40.982 40.800 0.031 0.000 1.198 56 D HN 0.230 nan 8.370 nan 0.000 0.446 57 P HA -0.064 nan 4.420 nan 0.000 0.261 57 P C -0.336 177.061 177.300 0.162 0.000 1.173 57 P CA 0.618 63.743 63.100 0.043 0.000 0.760 57 P CB 0.110 31.903 31.700 0.155 0.000 0.783 58 H N 0.017 119.108 119.070 0.035 0.000 3.179 58 H HA -0.195 4.359 4.556 -0.002 0.000 0.250 58 H C 1.181 176.539 175.328 0.051 0.000 1.142 58 H CA 1.372 57.446 56.048 0.043 0.000 1.165 58 H CB -2.244 27.532 29.762 0.023 0.000 1.253 58 H HN 0.473 nan 8.280 nan 0.000 0.325 59 S N -1.072 114.710 115.700 0.137 0.000 2.528 59 S HA 0.019 4.487 4.470 -0.002 0.000 0.219 59 S C 0.581 175.260 174.600 0.132 0.000 0.985 59 S CA -0.267 57.998 58.200 0.109 0.000 0.914 59 S CB 0.144 63.393 63.200 0.082 0.000 0.776 59 S HN 0.304 nan 8.310 nan 0.000 0.526 60 F N 3.953 123.895 119.950 -0.013 0.000 2.533 60 F HA 0.379 4.905 4.527 -0.002 0.000 0.378 60 F C -0.083 175.709 175.800 -0.014 0.000 1.070 60 F CA -1.321 56.664 58.000 -0.024 0.000 1.172 60 F CB 0.260 39.239 39.000 -0.035 0.000 1.085 60 F HN 0.041 nan 8.300 nan 0.000 0.552 61 D N 5.975 126.041 120.400 -0.556 0.000 2.460 61 D HA 0.094 4.733 4.640 -0.002 0.000 0.232 61 D C -0.535 175.234 176.300 -0.885 0.000 1.079 61 D CA -0.271 53.412 54.000 -0.529 0.000 0.864 61 D CB 0.452 41.102 40.800 -0.250 0.000 1.048 61 D HN 0.704 nan 8.370 nan 0.000 0.523 62 E N 2.425 122.029 120.200 -0.992 0.000 2.313 62 E HA 0.359 4.707 4.350 -0.002 0.000 0.276 62 E C -0.977 175.463 176.600 -0.267 0.000 1.031 62 E CA -0.635 55.310 56.400 -0.758 0.000 0.857 62 E CB 1.114 30.544 29.700 -0.449 0.000 1.040 62 E HN 0.124 nan 8.360 nan 0.000 0.408 63 V N 3.520 123.360 119.914 -0.124 0.000 2.495 63 V HA 0.496 4.614 4.120 -0.002 0.000 0.298 63 V C 0.740 176.845 176.094 0.018 0.000 1.031 63 V CA 0.211 62.494 62.300 -0.029 0.000 0.871 63 V CB 1.348 33.173 31.823 0.003 0.000 0.988 63 V HN 1.020 nan 8.190 nan 0.000 0.432 64 G N 3.732 112.555 108.800 0.038 0.000 2.137 64 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.237 64 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.237 64 G C 0.920 175.840 174.900 0.033 0.000 1.002 64 G CA 0.473 45.605 45.100 0.053 0.000 0.702 64 G HN 1.353 nan 8.290 nan 0.000 0.515 65 A N -0.471 122.347 122.820 -0.003 0.000 1.908 65 A HA 0.279 4.598 4.320 -0.002 0.000 0.218 65 A C 1.756 179.190 177.584 -0.251 0.000 1.181 65 A CA 1.985 53.928 52.037 -0.157 0.000 0.627 65 A CB -0.332 18.501 19.000 -0.278 0.000 0.818 65 A HN 0.797 nan 8.150 nan 0.000 0.445 66 F N -0.640 119.318 119.950 0.013 0.000 2.732 66 F HA 0.253 4.779 4.527 -0.001 0.000 0.303 66 F C 0.984 176.789 175.800 0.008 0.000 1.110 66 F CA -0.236 57.770 58.000 0.010 0.000 1.355 66 F CB 0.004 39.004 39.000 0.001 0.000 1.081 66 F HN 0.009 nan 8.300 nan 0.000 0.565 67 R N 2.412 122.990 120.500 0.130 0.000 2.489 67 R HA 0.203 4.542 4.340 -0.002 0.000 0.287 67 R C -0.750 175.594 176.300 0.073 0.000 1.053 67 R CA 0.378 56.531 56.100 0.087 0.000 1.036 67 R CB 0.198 30.536 30.300 0.063 0.000 0.966 67 R HN 0.114 nan 8.270 nan 0.000 0.432 68 K N 3.286 123.716 120.400 0.050 0.000 2.385 68 K HA 0.256 4.575 4.320 -0.002 0.000 0.248 68 K C -0.655 175.942 176.600 -0.005 0.000 0.955 68 K CA -1.080 55.223 56.287 0.028 0.000 0.816 68 K CB 1.376 33.846 32.500 -0.049 0.000 1.250 68 K HN 0.781 nan 8.250 nan 0.000 0.434 69 H N 0.973 120.051 119.070 0.014 0.000 2.836 69 H HA 0.147 4.702 4.556 -0.002 0.000 0.368 69 H C -0.144 175.187 175.328 0.005 0.000 1.164 69 H CA 0.207 56.260 56.048 0.007 0.000 1.425 69 H CB 0.902 30.666 29.762 0.003 0.000 1.414 69 H HN 0.597 nan 8.280 nan 0.000 0.614 70 R N 0.195 120.691 120.500 -0.006 0.000 2.476 70 R HA 0.076 4.415 4.340 -0.002 0.000 0.276 70 R C 0.151 176.459 176.300 0.012 0.000 0.941 70 R CA 0.280 56.344 56.100 -0.059 0.000 1.088 70 R CB 0.499 30.780 30.300 -0.031 0.000 1.216 70 R HN 0.798 nan 8.270 nan 0.000 0.533 71 T N -0.803 113.826 114.554 0.125 0.000 2.926 71 T HA 0.059 4.407 4.350 -0.002 0.000 0.307 71 T C 1.224 175.996 174.700 0.121 0.000 1.059 71 T CA 0.140 62.309 62.100 0.115 0.000 1.122 71 T CB 1.525 70.468 68.868 0.124 0.000 0.972 71 T HN 0.181 nan 8.240 nan 0.000 0.545 72 T N -0.846 113.729 114.554 0.035 0.000 2.986 72 T HA 0.286 4.635 4.350 -0.002 0.000 0.264 72 T C 0.639 175.308 174.700 -0.051 0.000 0.964 72 T CA -0.507 61.598 62.100 0.008 0.000 0.895 72 T CB -0.092 68.761 68.868 -0.024 0.000 1.163 72 T HN 0.511 nan 8.240 nan 0.000 0.517 73 L N 1.871 123.025 121.223 -0.115 0.000 2.452 73 L HA 0.342 4.681 4.340 -0.002 0.000 0.267 73 L C -0.005 176.754 176.870 -0.185 0.000 1.188 73 L CA -0.629 54.017 54.840 -0.325 0.000 0.821 73 L CB -0.312 41.440 42.059 -0.511 0.000 1.102 73 L HN 0.222 nan 8.230 nan 0.000 0.470 74 F N 1.944 121.898 119.950 0.007 0.000 2.943 74 F HA -0.213 4.313 4.527 -0.001 0.000 0.258 74 F C 1.332 177.131 175.800 -0.001 0.000 0.995 74 F CA 0.968 58.969 58.000 0.002 0.000 0.896 74 F CB -2.259 36.739 39.000 -0.003 0.000 0.821 74 F HN 0.815 nan 8.300 nan 0.000 0.828 75 G N -1.694 107.175 108.800 0.115 0.000 2.253 75 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.251 75 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.251 75 G C 1.013 175.952 174.900 0.066 0.000 0.998 75 G CA 0.284 45.431 45.100 0.079 0.000 0.621 75 G HN 0.337 nan 8.290 nan 0.000 0.524 76 M N 1.869 121.510 119.600 0.070 0.000 2.202 76 M HA -0.019 4.460 4.480 -0.002 0.000 0.262 76 M C 2.298 178.712 176.300 0.191 0.000 1.063 76 M CA 2.120 57.471 55.300 0.086 0.000 1.097 76 M CB -1.149 31.500 32.600 0.082 0.000 1.382 76 M HN 0.615 nan 8.290 nan 0.000 0.413 77 D N 0.068 120.530 120.400 0.103 0.000 2.221 77 D HA -0.202 4.436 4.640 -0.002 0.000 0.204 77 D C 1.374 177.719 176.300 0.074 0.000 0.982 77 D CA 1.403 55.447 54.000 0.072 0.000 0.857 77 D CB -0.354 40.458 40.800 0.020 0.000 0.934 77 D HN 0.273 nan 8.370 nan 0.000 0.475 78 K N -0.312 120.133 120.400 0.076 0.000 2.373 78 K HA 0.410 4.729 4.320 -0.002 0.000 0.200 78 K C 0.373 177.019 176.600 0.077 0.000 1.054 78 K CA 0.261 56.585 56.287 0.062 0.000 1.065 78 K CB 1.141 33.665 32.500 0.040 0.000 0.886 78 K HN 0.194 nan 8.250 nan 0.000 0.546 79 A N 1.058 123.937 122.820 0.099 0.000 2.440 79 A HA 0.314 4.633 4.320 -0.002 0.000 0.251 79 A C -0.222 177.441 177.584 0.130 0.000 1.089 79 A CA -0.302 51.777 52.037 0.069 0.000 0.779 79 A CB 0.351 19.346 19.000 -0.008 0.000 1.022 79 A HN 0.002 nan 8.150 nan 0.000 0.492 80 V N 3.824 123.786 119.914 0.080 0.000 2.364 80 V HA 0.349 4.467 4.120 -0.002 0.000 0.272 80 V C -0.315 175.815 176.094 0.060 0.000 1.036 80 V CA -0.182 62.176 62.300 0.097 0.000 0.880 80 V CB 1.177 33.033 31.823 0.055 0.000 0.991 80 V HN 0.587 nan 8.190 nan 0.000 0.460 81 V N 7.310 127.283 119.914 0.099 0.000 2.380 81 V HA 0.297 4.416 4.120 -0.002 0.000 0.272 81 V C -2.483 173.642 176.094 0.053 0.000 1.011 81 V CA -1.871 60.444 62.300 0.025 0.000 0.826 81 V CB 1.432 33.204 31.823 -0.084 0.000 1.040 81 V HN 0.706 nan 8.190 nan 0.000 0.441 82 P HA 0.093 nan 4.420 nan 0.000 0.256 82 P C 0.858 178.153 177.300 -0.009 0.000 1.173 82 P CA 1.173 64.267 63.100 -0.010 0.000 0.768 82 P CB 0.539 32.219 31.700 -0.033 0.000 0.758 83 A N 4.529 127.342 122.820 -0.012 0.000 2.829 83 A HA -0.281 4.038 4.320 -0.002 0.000 0.267 83 A C 1.218 178.821 177.584 0.033 0.000 1.370 83 A CA 1.246 53.283 52.037 -0.000 0.000 0.900 83 A CB -2.608 16.382 19.000 -0.017 0.000 1.044 83 A HN 0.594 nan 8.150 nan 0.000 0.691 84 D N -3.725 116.707 120.400 0.052 0.000 2.882 84 D HA -0.022 4.617 4.640 -0.002 0.000 0.229 84 D C 1.684 178.002 176.300 0.029 0.000 1.167 84 D CA 3.164 57.197 54.000 0.056 0.000 0.759 84 D CB -1.338 39.510 40.800 0.081 0.000 1.088 84 D HN 2.451 nan 8.370 nan 0.000 0.425 85 G N -2.558 106.254 108.800 0.019 0.000 2.157 85 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.248 85 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.248 85 G C 0.213 175.146 174.900 0.056 0.000 0.979 85 G CA 0.400 45.514 45.100 0.024 0.000 0.650 85 G HN 1.215 nan 8.290 nan 0.000 0.529 86 V N 0.046 119.992 119.914 0.053 0.000 2.888 86 V HA 0.697 4.816 4.120 -0.002 0.000 0.309 86 V C -0.533 175.586 176.094 0.042 0.000 1.114 86 V CA -0.611 61.725 62.300 0.061 0.000 0.940 86 V CB 2.374 34.237 31.823 0.067 0.000 1.021 86 V HN 0.581 nan 8.190 nan 0.000 0.426 87 V N 5.707 125.644 119.914 0.038 0.000 2.347 87 V HA 0.678 4.796 4.120 -0.002 0.000 0.280 87 V C 0.280 176.441 176.094 0.112 0.000 1.021 87 V CA -0.036 62.308 62.300 0.073 0.000 0.847 87 V CB 1.435 33.270 31.823 0.021 0.000 0.990 87 V HN 1.052 nan 8.190 nan 0.000 0.444 88 T N 1.384 116.053 114.554 0.192 0.000 2.916 88 T HA 0.990 5.339 4.350 -0.002 0.000 0.292 88 T C 0.001 174.886 174.700 0.309 0.000 1.055 88 T CA -0.134 62.092 62.100 0.210 0.000 1.009 88 T CB 2.348 71.278 68.868 0.104 0.000 1.118 88 T HN 1.318 nan 8.240 nan 0.000 0.497 89 G N 0.900 109.885 108.800 0.309 0.000 2.344 89 G HA2 0.487 4.446 3.960 -0.002 0.000 0.282 89 G HA3 0.487 4.446 3.960 -0.002 0.000 0.282 89 G C -1.802 173.182 174.900 0.141 0.000 1.281 89 G CA -0.832 44.349 45.100 0.134 0.000 0.877 89 G HN 0.983 nan 8.290 nan 0.000 0.494 90 R N -0.641 119.824 120.500 -0.059 0.000 2.888 90 R HA 0.907 5.246 4.340 -0.002 0.000 0.266 90 R C 0.089 176.392 176.300 0.004 0.000 1.020 90 R CA -0.422 55.582 56.100 -0.159 0.000 0.963 90 R CB 1.930 31.949 30.300 -0.469 0.000 1.197 90 R HN 1.789 nan 8.270 nan 0.000 0.481 91 G N -0.154 108.648 108.800 0.004 0.000 2.578 91 G HA2 0.514 4.473 3.960 -0.002 0.000 0.302 91 G HA3 0.514 4.473 3.960 -0.002 0.000 0.302 91 G C -1.376 173.538 174.900 0.023 0.000 1.243 91 G CA -0.215 44.924 45.100 0.065 0.000 0.843 91 G HN 0.829 nan 8.290 nan 0.000 0.486 92 T N -1.989 112.587 114.554 0.036 0.000 2.903 92 T HA 0.744 5.093 4.350 -0.002 0.000 0.299 92 T C -1.051 173.659 174.700 0.017 0.000 1.093 92 T CA -0.605 61.508 62.100 0.021 0.000 1.002 92 T CB 1.954 70.833 68.868 0.018 0.000 1.127 92 T HN 0.611 nan 8.240 nan 0.000 0.488 93 I N 2.787 123.360 120.570 0.005 0.000 2.468 93 I HA 0.343 4.512 4.170 -0.002 0.000 0.284 93 I C -0.542 175.566 176.117 -0.015 0.000 1.038 93 I CA -1.007 60.287 61.300 -0.009 0.000 1.083 93 I CB 1.630 39.618 38.000 -0.020 0.000 1.223 93 I HN 0.677 nan 8.210 nan 0.000 0.443 94 L N 6.679 127.892 121.223 -0.017 0.000 3.634 94 L HA -0.250 4.089 4.340 -0.002 0.000 0.423 94 L C 1.256 178.119 176.870 -0.011 0.000 1.253 94 L CA 1.366 56.193 54.840 -0.020 0.000 0.885 94 L CB -1.598 40.439 42.059 -0.036 0.000 1.789 94 L HN 1.085 nan 8.230 nan 0.000 0.904 95 G N -1.458 107.341 108.800 -0.002 0.000 2.184 95 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.264 95 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.264 95 G C 0.578 175.482 174.900 0.006 0.000 0.975 95 G CA 0.473 45.575 45.100 0.004 0.000 0.642 95 G HN 0.509 nan 8.290 nan 0.000 0.536 96 R N 1.178 121.680 120.500 0.005 0.000 2.221 96 R HA 0.440 4.779 4.340 -0.002 0.000 0.327 96 R C -2.555 173.757 176.300 0.019 0.000 1.033 96 R CA -1.822 54.285 56.100 0.012 0.000 0.887 96 R CB 0.926 31.230 30.300 0.007 0.000 1.057 96 R HN 0.116 nan 8.270 nan 0.000 0.455 97 P HA -0.027 nan 4.420 nan 0.000 0.268 97 P C -0.781 176.550 177.300 0.053 0.000 1.204 97 P CA -0.120 62.996 63.100 0.027 0.000 0.768 97 P CB 0.840 32.564 31.700 0.040 0.000 0.842 98 V N 0.555 120.486 119.914 0.028 0.000 3.188 98 V HA 0.622 4.741 4.120 -0.002 0.000 0.305 98 V C -1.287 174.816 176.094 0.015 0.000 1.232 98 V CA -0.860 61.496 62.300 0.093 0.000 1.043 98 V CB 2.167 34.030 31.823 0.067 0.000 1.068 98 V HN 0.418 nan 8.190 nan 0.000 0.439 99 H N 0.623 119.788 119.070 0.159 0.000 2.569 99 H HA 0.975 5.530 4.556 -0.002 0.000 0.357 99 H C 0.097 175.549 175.328 0.207 0.000 1.153 99 H CA 0.577 56.758 56.048 0.221 0.000 1.193 99 H CB 1.947 31.875 29.762 0.277 0.000 1.602 99 H HN 1.314 nan 8.280 nan 0.000 0.523 100 A N 1.177 124.153 122.820 0.259 0.000 2.594 100 A HA 0.892 5.211 4.320 -0.002 0.000 0.291 100 A C -1.457 176.161 177.584 0.056 0.000 1.105 100 A CA -0.172 51.882 52.037 0.027 0.000 0.694 100 A CB 1.370 20.372 19.000 0.004 0.000 1.291 100 A HN 0.825 nan 8.150 nan 0.000 0.410 101 A N -0.249 122.476 122.820 -0.158 0.000 2.498 101 A HA 0.907 5.226 4.320 -0.002 0.000 0.298 101 A C -0.545 177.000 177.584 -0.065 0.000 1.075 101 A CA -0.148 51.748 52.037 -0.236 0.000 0.714 101 A CB 1.656 20.199 19.000 -0.762 0.000 1.299 101 A HN 1.911 nan 8.150 nan 0.000 0.407 102 S N 0.534 116.245 115.700 0.018 0.000 2.706 102 S HA 0.334 4.803 4.470 -0.002 0.000 0.270 102 S C -1.075 173.617 174.600 0.153 0.000 1.163 102 S CA -0.381 57.918 58.200 0.166 0.000 1.042 102 S CB 0.686 63.876 63.200 -0.016 0.000 1.079 102 S HN 0.697 nan 8.310 nan 0.000 0.474 103 Q N 2.220 122.187 119.800 0.279 0.000 2.332 103 Q HA 0.161 4.500 4.340 -0.002 0.000 0.263 103 Q C -0.725 175.366 176.000 0.151 0.000 0.979 103 Q CA -0.011 55.931 55.803 0.231 0.000 0.885 103 Q CB 0.645 29.558 28.738 0.292 0.000 1.218 103 Q HN 0.515 nan 8.270 nan 0.000 0.405 104 D N 2.433 122.899 120.400 0.110 0.000 2.467 104 D HA 0.028 4.667 4.640 -0.002 0.000 0.220 104 D C -0.080 176.277 176.300 0.095 0.000 1.103 104 D CA -0.368 53.678 54.000 0.076 0.000 0.886 104 D CB 0.217 41.031 40.800 0.022 0.000 1.025 104 D HN 0.482 nan 8.370 nan 0.000 0.514 105 F N 2.736 122.696 119.950 0.016 0.000 2.269 105 F HA -0.180 4.346 4.527 -0.002 0.000 0.301 105 F C 2.321 178.122 175.800 0.002 0.000 1.082 105 F CA 1.814 59.825 58.000 0.019 0.000 1.360 105 F CB -0.061 38.951 39.000 0.020 0.000 1.041 105 F HN 0.407 nan 8.300 nan 0.000 0.512 106 T N -2.146 112.406 114.554 -0.003 0.000 3.072 106 T HA 0.008 4.357 4.350 -0.002 0.000 0.266 106 T C 0.632 175.250 174.700 -0.138 0.000 1.127 106 T CA 0.655 62.711 62.100 -0.074 0.000 1.107 106 T CB -0.898 67.957 68.868 -0.022 0.000 0.910 106 T HN -0.076 nan 8.240 nan 0.000 0.513 107 V N 2.893 122.723 119.914 -0.140 0.000 2.294 107 V HA 0.395 4.514 4.120 -0.002 0.000 0.272 107 V C 0.430 176.424 176.094 -0.166 0.000 1.027 107 V CA -0.670 61.558 62.300 -0.120 0.000 0.823 107 V CB 0.199 31.983 31.823 -0.065 0.000 1.030 107 V HN 0.579 nan 8.190 nan 0.000 0.457 108 M N 3.448 122.938 119.600 -0.183 0.000 2.302 108 M HA -0.228 4.251 4.480 -0.002 0.000 0.200 108 M C 1.251 177.392 176.300 -0.264 0.000 0.366 108 M CA 1.052 56.241 55.300 -0.184 0.000 0.440 108 M CB -1.356 31.165 32.600 -0.131 0.000 1.475 108 M HN 1.119 nan 8.290 nan 0.000 0.905 109 G N -0.774 107.722 108.800 -0.507 0.000 2.258 109 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.274 109 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.274 109 G C 0.976 175.589 174.900 -0.478 0.000 1.021 109 G CA 0.918 45.470 45.100 -0.915 0.000 0.798 109 G HN 1.914 nan 8.290 nan 0.000 0.507 110 G N -1.330 107.318 108.800 -0.252 0.000 2.180 110 G HA2 0.009 3.968 3.960 -0.002 0.000 0.263 110 G HA3 0.009 3.968 3.960 -0.002 0.000 0.263 110 G C 0.871 175.805 174.900 0.057 0.000 0.989 110 G CA 1.336 46.441 45.100 0.008 0.000 0.692 110 G HN 2.431 nan 8.290 nan 0.000 0.526 111 S N -0.426 115.269 115.700 -0.007 0.000 2.563 111 S HA 0.457 4.926 4.470 -0.002 0.000 0.294 111 S C 0.807 175.425 174.600 0.030 0.000 1.279 111 S CA 0.327 58.540 58.200 0.023 0.000 1.069 111 S CB 1.679 64.865 63.200 -0.023 0.000 0.828 111 S HN 1.907 nan 8.310 nan 0.000 0.497 112 A N 4.093 126.941 122.820 0.046 0.000 2.655 112 A HA 0.537 4.856 4.320 -0.002 0.000 0.297 112 A C 1.063 178.596 177.584 -0.085 0.000 1.461 112 A CA -0.188 51.860 52.037 0.018 0.000 1.146 112 A CB -1.092 17.930 19.000 0.037 0.000 1.108 112 A HN 1.212 nan 8.150 nan 0.000 0.550 113 G N 0.723 109.502 108.800 -0.035 0.000 2.636 113 G HA2 0.253 4.212 3.960 -0.002 0.000 0.246 113 G HA3 0.253 4.212 3.960 -0.002 0.000 0.246 113 G C 0.762 175.638 174.900 -0.040 0.000 1.216 113 G CA 0.257 45.330 45.100 -0.045 0.000 0.854 113 G HN 0.823 nan 8.290 nan 0.000 0.572 114 E N -0.261 119.920 120.200 -0.031 0.000 2.038 114 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 114 E C 2.292 178.897 176.600 0.009 0.000 1.000 114 E CA 1.774 58.161 56.400 -0.023 0.000 0.803 114 E CB -0.225 29.471 29.700 -0.007 0.000 0.750 114 E HN 0.472 nan 8.360 nan 0.000 0.448 115 T N 0.952 115.526 114.554 0.035 0.000 2.788 115 T HA -0.203 4.145 4.350 -0.002 0.000 0.268 115 T C 1.792 176.519 174.700 0.045 0.000 1.044 115 T CA 1.445 63.572 62.100 0.045 0.000 1.139 115 T CB -0.205 68.706 68.868 0.072 0.000 0.867 115 T HN 0.299 nan 8.240 nan 0.000 0.454 116 Q N 0.684 120.512 119.800 0.048 0.000 2.050 116 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 116 Q C 2.384 178.429 176.000 0.074 0.000 0.980 116 Q CA 1.648 57.488 55.803 0.061 0.000 0.840 116 Q CB -0.172 28.609 28.738 0.072 0.000 0.898 116 Q HN 0.409 nan 8.270 nan 0.000 0.424 117 S N -0.053 115.692 115.700 0.074 0.000 2.402 117 S HA -0.103 4.366 4.470 -0.002 0.000 0.229 117 S C 1.888 176.524 174.600 0.061 0.000 1.021 117 S CA 1.453 59.715 58.200 0.104 0.000 0.974 117 S CB -0.274 62.978 63.200 0.087 0.000 0.800 117 S HN 0.474 nan 8.310 nan 0.000 0.484 118 T N 2.209 116.785 114.554 0.036 0.000 2.777 118 T HA -0.045 4.303 4.350 -0.002 0.000 0.266 118 T C 1.759 176.469 174.700 0.016 0.000 1.040 118 T CA 1.075 63.187 62.100 0.021 0.000 1.141 118 T CB -0.144 68.734 68.868 0.017 0.000 0.868 118 T HN 0.406 nan 8.240 nan 0.000 0.444 119 K N 0.505 120.919 120.400 0.022 0.000 2.097 119 K HA -0.023 4.296 4.320 -0.002 0.000 0.206 119 K C 2.298 178.894 176.600 -0.006 0.000 1.049 119 K CA 0.851 57.148 56.287 0.016 0.000 0.933 119 K CB -0.335 32.181 32.500 0.026 0.000 0.717 119 K HN 0.142 nan 8.250 nan 0.000 0.442 120 V N 0.930 120.835 119.914 -0.015 0.000 2.307 120 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 120 V C 2.243 178.279 176.094 -0.096 0.000 1.045 120 V CA 1.444 63.703 62.300 -0.069 0.000 1.024 120 V CB -0.241 31.567 31.823 -0.025 0.000 0.651 120 V HN 0.080 nan 8.190 nan 0.000 0.449 121 V N -0.121 119.769 119.914 -0.040 0.000 2.295 121 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 121 V C 2.401 178.444 176.094 -0.085 0.000 1.049 121 V CA 2.164 64.430 62.300 -0.057 0.000 1.024 121 V CB -0.689 31.135 31.823 0.001 0.000 0.648 121 V HN 0.611 nan 8.190 nan 0.000 0.447 122 E N -0.107 120.063 120.200 -0.049 0.000 2.085 122 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 122 E C 2.287 178.846 176.600 -0.067 0.000 0.994 122 E CA 1.919 58.294 56.400 -0.042 0.000 0.801 122 E CB -0.325 29.369 29.700 -0.010 0.000 0.743 122 E HN 0.583 nan 8.360 nan 0.000 0.453 123 T N 0.864 115.380 114.554 -0.064 0.000 2.746 123 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 123 T C 1.859 176.421 174.700 -0.229 0.000 1.039 123 T CA 1.212 63.292 62.100 -0.033 0.000 1.142 123 T CB -0.120 68.798 68.868 0.083 0.000 0.866 123 T HN 0.133 nan 8.240 nan 0.000 0.444 124 M N 0.667 120.010 119.600 -0.428 0.000 2.132 124 M HA -0.057 4.422 4.480 -0.002 0.000 0.263 124 M C 2.445 178.552 176.300 -0.322 0.000 1.065 124 M CA 1.254 56.190 55.300 -0.606 0.000 1.122 124 M CB -0.267 31.955 32.600 -0.630 0.000 1.365 124 M HN 0.073 nan 8.290 nan 0.000 0.411 125 E N 0.309 120.385 120.200 -0.208 0.000 2.110 125 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 125 E C 2.116 178.618 176.600 -0.164 0.000 0.988 125 E CA 1.094 57.414 56.400 -0.132 0.000 0.804 125 E CB -0.294 29.363 29.700 -0.072 0.000 0.745 125 E HN 0.524 nan 8.360 nan 0.000 0.458 126 Q N 0.240 119.905 119.800 -0.224 0.000 2.079 126 Q HA -0.041 4.298 4.340 -0.002 0.000 0.200 126 Q C 2.160 177.835 176.000 -0.540 0.000 0.974 126 Q CA 1.324 56.949 55.803 -0.296 0.000 0.840 126 Q CB -0.666 27.937 28.738 -0.225 0.000 0.898 126 Q HN 0.266 nan 8.270 nan 0.000 0.430 127 A N 0.833 123.232 122.820 -0.702 0.000 1.908 127 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 127 A C 2.149 179.639 177.584 -0.157 0.000 1.181 127 A CA 1.513 53.272 52.037 -0.464 0.000 0.627 127 A CB -0.681 18.221 19.000 -0.164 0.000 0.818 127 A HN 0.336 nan 8.150 nan 0.000 0.445 128 L N -0.906 120.238 121.223 -0.132 0.000 2.027 128 L HA -0.072 4.267 4.340 -0.002 0.000 0.206 128 L C 2.255 179.104 176.870 -0.035 0.000 1.074 128 L CA 1.989 56.798 54.840 -0.051 0.000 0.745 128 L CB -0.599 41.430 42.059 -0.050 0.000 0.898 128 L HN 0.332 nan 8.230 nan 0.000 0.433 129 L N -0.410 120.778 121.223 -0.059 0.000 2.042 129 L HA -0.197 4.141 4.340 -0.002 0.000 0.210 129 L C 2.281 179.148 176.870 -0.005 0.000 1.076 129 L CA 2.529 57.351 54.840 -0.029 0.000 0.749 129 L CB -0.904 41.132 42.059 -0.037 0.000 0.893 129 L HN 0.647 nan 8.230 nan 0.000 0.432 130 T N -3.993 110.558 114.554 -0.005 0.000 3.069 130 T HA 0.352 4.701 4.350 -0.002 0.000 0.252 130 T C 1.215 175.952 174.700 0.062 0.000 1.053 130 T CA 0.167 62.294 62.100 0.046 0.000 0.964 130 T CB -0.290 68.643 68.868 0.107 0.000 1.005 130 T HN 0.617 nan 8.240 nan 0.000 0.532 131 G N 2.180 111.008 108.800 0.047 0.000 2.295 131 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.287 131 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.287 131 G C 0.076 175.036 174.900 0.100 0.000 1.055 131 G CA 0.374 45.517 45.100 0.071 0.000 0.922 131 G HN 1.210 nan 8.290 nan 0.000 0.503 132 T N -2.557 112.069 114.554 0.121 0.000 2.932 132 T HA 0.781 5.130 4.350 -0.002 0.000 0.289 132 T C -2.658 172.152 174.700 0.183 0.000 1.039 132 T CA -2.118 60.083 62.100 0.168 0.000 1.024 132 T CB 3.378 72.410 68.868 0.272 0.000 1.090 132 T HN -0.005 nan 8.240 nan 0.000 0.496 133 P HA 0.355 nan 4.420 nan 0.000 0.270 133 P C -1.343 176.116 177.300 0.265 0.000 1.223 133 P CA -0.410 62.785 63.100 0.157 0.000 0.785 133 P CB 0.230 31.975 31.700 0.074 0.000 0.923 134 F N 2.082 122.089 119.950 0.093 0.000 2.547 134 F HA 0.584 5.110 4.527 -0.002 0.000 0.316 134 F C -1.737 174.117 175.800 0.090 0.000 1.121 134 F CA -0.842 57.221 58.000 0.106 0.000 0.911 134 F CB 0.979 40.039 39.000 0.100 0.000 1.179 134 F HN -0.010 nan 8.300 nan 0.000 0.443 135 L N 7.067 127.856 121.223 -0.723 0.000 2.386 135 L HA 0.514 4.852 4.340 -0.002 0.000 0.271 135 L C -1.387 174.993 176.870 -0.817 0.000 0.993 135 L CA -0.514 53.960 54.840 -0.610 0.000 0.819 135 L CB 2.075 43.934 42.059 -0.332 0.000 1.294 135 L HN 0.671 nan 8.230 nan 0.000 0.414 136 F N 2.483 121.970 119.950 -0.773 0.000 2.539 136 F HA 0.553 5.079 4.527 -0.002 0.000 0.318 136 F C -1.175 174.296 175.800 -0.548 0.000 1.135 136 F CA -0.761 56.848 58.000 -0.651 0.000 0.915 136 F CB 1.321 39.935 39.000 -0.645 0.000 1.176 136 F HN 0.249 nan 8.300 nan 0.000 0.440 137 F N 5.842 125.898 119.950 0.177 0.000 2.391 137 F HA 0.335 4.860 4.527 -0.002 0.000 0.359 137 F C -0.767 174.993 175.800 -0.066 0.000 1.122 137 F CA -0.492 57.527 58.000 0.032 0.000 1.120 137 F CB 0.589 39.606 39.000 0.028 0.000 1.142 137 F HN 0.298 nan 8.300 nan 0.000 0.483 138 Y N 1.924 122.222 120.300 -0.003 0.000 2.323 138 Y HA 0.422 4.971 4.550 -0.002 0.000 0.331 138 Y C -0.001 175.912 175.900 0.021 0.000 1.092 138 Y CA -0.651 57.373 58.100 -0.127 0.000 1.150 138 Y CB 1.212 39.480 38.460 -0.319 0.000 1.200 138 Y HN 0.401 nan 8.280 nan 0.000 0.472 139 D N 1.715 122.251 120.400 0.226 0.000 2.668 139 D HA 0.174 4.813 4.640 -0.002 0.000 0.234 139 D C -1.425 175.061 176.300 0.310 0.000 1.349 139 D CA -0.047 54.072 54.000 0.197 0.000 0.889 139 D CB 0.651 41.562 40.800 0.186 0.000 1.520 139 D HN 0.424 nan 8.370 nan 0.000 0.521 140 S N 0.446 116.312 115.700 0.276 0.000 2.570 140 S HA 0.664 5.133 4.470 -0.002 0.000 0.270 140 S C 0.744 175.501 174.600 0.261 0.000 1.149 140 S CA -0.106 58.275 58.200 0.301 0.000 0.837 140 S CB 1.380 64.736 63.200 0.260 0.000 1.124 140 S HN 0.218 nan 8.310 nan 0.000 0.465 141 G N 0.882 109.825 108.800 0.239 0.000 3.088 141 G HA2 0.508 4.467 3.960 -0.002 0.000 0.212 141 G HA3 0.508 4.467 3.960 -0.002 0.000 0.212 141 G C 0.963 175.962 174.900 0.165 0.000 1.173 141 G CA 0.359 45.578 45.100 0.197 0.000 0.779 141 G HN 1.653 nan 8.290 nan 0.000 0.540 142 G N -0.906 108.012 108.800 0.198 0.000 2.610 142 G HA2 0.366 4.325 3.960 -0.002 0.000 0.304 142 G HA3 0.366 4.325 3.960 -0.002 0.000 0.304 142 G C 0.235 175.254 174.900 0.197 0.000 1.309 142 G CA -0.365 44.897 45.100 0.270 0.000 0.906 142 G HN 1.365 nan 8.290 nan 0.000 0.521 143 A N -0.006 122.897 122.820 0.138 0.000 2.565 143 A HA 0.489 4.808 4.320 -0.002 0.000 0.237 143 A C 1.123 178.661 177.584 -0.076 0.000 1.053 143 A CA 1.226 53.132 52.037 -0.219 0.000 0.755 143 A CB 0.026 18.831 19.000 -0.326 0.000 0.980 143 A HN 1.238 nan 8.150 nan 0.000 0.506 144 R N 2.929 123.370 120.500 -0.099 0.000 2.457 144 R HA 0.124 4.462 4.340 -0.002 0.000 0.335 144 R C 0.657 176.938 176.300 -0.031 0.000 1.003 144 R CA -0.042 56.027 56.100 -0.052 0.000 1.003 144 R CB -0.257 30.006 30.300 -0.062 0.000 0.950 144 R HN 0.780 nan 8.270 nan 0.000 0.428 145 I N 3.579 124.141 120.570 -0.013 0.000 2.264 145 I HA -0.338 3.831 4.170 -0.002 0.000 0.248 145 I C 1.702 177.827 176.117 0.013 0.000 1.111 145 I CA 1.361 62.658 61.300 -0.006 0.000 1.382 145 I CB -0.111 37.879 38.000 -0.018 0.000 1.060 145 I HN 0.670 nan 8.210 nan 0.000 0.418 146 Q N 0.664 120.482 119.800 0.029 0.000 2.364 146 Q HA -0.162 4.177 4.340 -0.002 0.000 0.209 146 Q C 1.551 177.669 176.000 0.196 0.000 0.977 146 Q CA 1.029 56.913 55.803 0.135 0.000 0.885 146 Q CB -0.117 28.698 28.738 0.129 0.000 0.941 146 Q HN 0.539 nan 8.270 nan 0.000 0.464 147 E N -0.657 119.595 120.200 0.086 0.000 2.474 147 E HA 0.138 4.487 4.350 -0.002 0.000 0.195 147 E C 1.086 177.721 176.600 0.059 0.000 1.039 147 E CA 0.131 56.569 56.400 0.063 0.000 0.881 147 E CB 0.235 29.941 29.700 0.010 0.000 0.970 147 E HN 0.370 nan 8.360 nan 0.000 0.486 148 G N 2.876 111.719 108.800 0.071 0.000 2.698 148 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.337 148 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.337 148 G C 1.101 176.020 174.900 0.032 0.000 1.286 148 G CA 0.907 46.044 45.100 0.062 0.000 1.000 148 G HN 0.438 nan 8.290 nan 0.000 0.547 149 I N -1.359 119.234 120.570 0.038 0.000 2.830 149 I HA 0.098 4.267 4.170 -0.002 0.000 0.263 149 I C 1.690 177.812 176.117 0.007 0.000 1.230 149 I CA 2.100 63.415 61.300 0.026 0.000 1.480 149 I CB -0.368 37.650 38.000 0.031 0.000 1.095 149 I HN 0.237 nan 8.210 nan 0.000 0.455 150 D N 1.238 121.641 120.400 0.004 0.000 2.144 150 D HA -0.159 4.480 4.640 -0.002 0.000 0.200 150 D C 2.332 178.609 176.300 -0.038 0.000 0.978 150 D CA 1.638 55.633 54.000 -0.008 0.000 0.833 150 D CB 0.046 40.847 40.800 0.001 0.000 0.961 150 D HN 0.421 nan 8.370 nan 0.000 0.470 151 S N 0.145 115.810 115.700 -0.059 0.000 2.387 151 S HA -0.097 4.372 4.470 -0.002 0.000 0.226 151 S C 1.877 176.356 174.600 -0.203 0.000 1.026 151 S CA 0.279 58.393 58.200 -0.143 0.000 0.972 151 S CB -0.144 62.971 63.200 -0.143 0.000 0.814 151 S HN 0.116 nan 8.310 nan 0.000 0.477 152 L N 1.625 122.793 121.223 -0.092 0.000 2.046 152 L HA 0.056 4.394 4.340 -0.002 0.000 0.208 152 L C 2.496 179.368 176.870 0.003 0.000 1.077 152 L CA 2.416 57.244 54.840 -0.020 0.000 0.747 152 L CB -1.317 40.767 42.059 0.042 0.000 0.896 152 L HN 0.377 nan 8.230 nan 0.000 0.432 153 S N -0.549 115.146 115.700 -0.009 0.000 2.382 153 S HA -0.131 4.338 4.470 -0.002 0.000 0.228 153 S C 2.063 176.653 174.600 -0.017 0.000 1.027 153 S CA 1.197 59.396 58.200 -0.002 0.000 0.991 153 S CB -0.889 62.306 63.200 -0.008 0.000 0.823 153 S HN 0.682 nan 8.310 nan 0.000 0.469 154 G N -0.679 108.091 108.800 -0.049 0.000 2.442 154 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.219 154 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.219 154 G C 1.291 176.194 174.900 0.006 0.000 1.141 154 G CA 0.803 45.880 45.100 -0.038 0.000 0.763 154 G HN 0.661 nan 8.290 nan 0.000 0.554 155 Y N 0.749 120.937 120.300 -0.187 0.000 2.242 155 Y HA -0.069 4.480 4.550 -0.002 0.000 0.291 155 Y C 3.112 178.561 175.900 -0.751 0.000 1.137 155 Y CA 0.124 57.924 58.100 -0.501 0.000 1.181 155 Y CB 0.014 38.246 38.460 -0.380 0.000 0.989 155 Y HN 0.312 nan 8.280 nan 0.000 0.527 156 G N 0.346 109.076 108.800 -0.117 0.000 2.418 156 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 156 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 156 G C 1.545 176.464 174.900 0.032 0.000 1.158 156 G CA 0.750 45.858 45.100 0.013 0.000 0.771 156 G HN 0.289 nan 8.290 nan 0.000 0.545 157 K N -0.579 119.823 120.400 0.003 0.000 2.097 157 K HA 0.049 4.368 4.320 -0.002 0.000 0.206 157 K C 2.465 179.121 176.600 0.094 0.000 1.049 157 K CA 1.117 57.432 56.287 0.047 0.000 0.933 157 K CB -0.221 32.288 32.500 0.014 0.000 0.717 157 K HN 0.320 nan 8.250 nan 0.000 0.442 158 M N 0.154 119.758 119.600 0.005 0.000 2.086 158 M HA -0.161 4.317 4.480 -0.002 0.000 0.261 158 M C 1.499 177.906 176.300 0.178 0.000 1.067 158 M CA 1.690 57.025 55.300 0.058 0.000 1.116 158 M CB -0.014 32.608 32.600 0.036 0.000 1.348 158 M HN -0.010 nan 8.290 nan 0.000 0.407 159 F N -0.295 119.768 119.950 0.187 0.000 2.134 159 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 159 F C 2.190 178.072 175.800 0.136 0.000 1.097 159 F CA 1.106 59.188 58.000 0.137 0.000 1.264 159 F CB -1.629 37.436 39.000 0.109 0.000 1.001 159 F HN 0.170 nan 8.300 nan 0.000 0.479 160 F N 0.777 120.854 119.950 0.212 0.000 2.161 160 F HA -0.139 4.387 4.527 -0.002 0.000 0.300 160 F C 2.326 178.176 175.800 0.083 0.000 1.089 160 F CA 1.350 59.420 58.000 0.117 0.000 1.282 160 F CB -0.413 38.634 39.000 0.077 0.000 1.010 160 F HN -0.065 nan 8.300 nan 0.000 0.485 161 A N 0.187 123.148 122.820 0.234 0.000 1.898 161 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 161 A C 1.922 179.523 177.584 0.028 0.000 1.181 161 A CA 1.960 54.057 52.037 0.101 0.000 0.620 161 A CB -1.126 17.923 19.000 0.082 0.000 0.819 161 A HN 0.562 nan 8.150 nan 0.000 0.442 162 N N -0.257 118.504 118.700 0.102 0.000 2.149 162 N HA -0.130 4.609 4.740 -0.002 0.000 0.188 162 N C 1.460 176.988 175.510 0.030 0.000 1.019 162 N CA 1.561 54.679 53.050 0.114 0.000 0.857 162 N CB -0.200 38.408 38.487 0.202 0.000 0.997 162 N HN 0.278 nan 8.380 nan 0.000 0.426 163 V N 0.984 120.872 119.914 -0.043 0.000 2.453 163 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 163 V C 2.215 178.200 176.094 -0.182 0.000 1.048 163 V CA 1.309 63.529 62.300 -0.133 0.000 1.049 163 V CB -0.439 31.256 31.823 -0.213 0.000 0.672 163 V HN 0.294 nan 8.190 nan 0.000 0.457 164 K N -0.030 120.222 120.400 -0.247 0.000 2.032 164 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 164 K C 1.974 178.523 176.600 -0.085 0.000 1.048 164 K CA 1.626 57.791 56.287 -0.204 0.000 0.927 164 K CB -0.164 32.233 32.500 -0.171 0.000 0.712 164 K HN 0.292 nan 8.250 nan 0.000 0.441 165 L N 1.107 122.307 121.223 -0.039 0.000 2.376 165 L HA 0.026 4.365 4.340 -0.002 0.000 0.219 165 L C 1.082 177.991 176.870 0.065 0.000 1.133 165 L CA 0.751 55.603 54.840 0.021 0.000 0.816 165 L CB -0.510 41.575 42.059 0.042 0.000 0.933 165 L HN 0.017 nan 8.230 nan 0.000 0.449 166 S N 0.151 115.871 115.700 0.032 0.000 2.596 166 S HA 0.279 4.748 4.470 -0.002 0.000 0.298 166 S C 1.430 176.030 174.600 -0.000 0.000 1.255 166 S CA 0.590 58.818 58.200 0.047 0.000 1.083 166 S CB -0.256 62.936 63.200 -0.014 0.000 0.837 166 S HN 0.718 nan 8.310 nan 0.000 0.499 167 G N 2.904 111.723 108.800 0.032 0.000 2.184 167 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 167 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 167 G C 0.561 175.238 174.900 -0.371 0.000 0.975 167 G CA 0.391 45.306 45.100 -0.309 0.000 0.642 167 G HN 0.840 nan 8.290 nan 0.000 0.536 168 V N -0.595 119.319 119.914 -0.001 0.000 2.854 168 V HA 0.434 4.552 4.120 -0.002 0.000 0.236 168 V C 1.271 177.559 176.094 0.323 0.000 1.157 168 V CA 1.418 63.754 62.300 0.060 0.000 1.187 168 V CB 0.793 32.641 31.823 0.043 0.000 0.949 168 V HN 1.143 nan 8.190 nan 0.000 0.488 169 V N -2.496 117.648 119.914 0.384 0.000 2.789 169 V HA 0.683 4.802 4.120 -0.002 0.000 0.311 169 V C -3.151 173.115 176.094 0.288 0.000 1.073 169 V CA -2.861 59.639 62.300 0.333 0.000 0.921 169 V CB 1.601 33.537 31.823 0.189 0.000 1.009 169 V HN 0.119 nan 8.190 nan 0.000 0.426 170 P HA 0.270 nan 4.420 nan 0.000 0.265 170 P C -0.962 176.437 177.300 0.165 0.000 1.193 170 P CA 0.343 63.413 63.100 -0.051 0.000 0.765 170 P CB 0.216 31.812 31.700 -0.174 0.000 0.823 171 Q N 2.450 122.389 119.800 0.231 0.000 2.310 171 Q HA 0.553 4.891 4.340 -0.002 0.000 0.270 171 Q C -0.701 175.411 176.000 0.187 0.000 1.025 171 Q CA -0.413 55.548 55.803 0.262 0.000 0.772 171 Q CB 1.838 30.771 28.738 0.326 0.000 1.253 171 Q HN 0.410 nan 8.270 nan 0.000 0.450 172 I N 1.766 122.396 120.570 0.099 0.000 2.406 172 I HA 0.625 4.793 4.170 -0.002 0.000 0.290 172 I C -0.495 175.621 176.117 -0.002 0.000 0.999 172 I CA -0.778 60.553 61.300 0.053 0.000 1.124 172 I CB 1.814 39.795 38.000 -0.031 0.000 1.289 172 I HN 0.572 nan 8.210 nan 0.000 0.441 173 A N 7.658 130.519 122.820 0.068 0.000 2.324 173 A HA 0.882 5.200 4.320 -0.002 0.000 0.330 173 A C -0.668 176.924 177.584 0.013 0.000 1.165 173 A CA -0.467 51.653 52.037 0.138 0.000 0.813 173 A CB 0.853 19.985 19.000 0.220 0.000 1.197 173 A HN 0.689 nan 8.150 nan 0.000 0.484 174 I N 3.652 124.204 120.570 -0.030 0.000 2.468 174 I HA 0.233 4.401 4.170 -0.002 0.000 0.284 174 I C -0.939 175.220 176.117 0.070 0.000 1.038 174 I CA -0.477 60.767 61.300 -0.094 0.000 1.083 174 I CB 1.593 39.340 38.000 -0.422 0.000 1.223 174 I HN 0.414 nan 8.210 nan 0.000 0.443 175 I N 5.464 126.057 120.570 0.039 0.000 2.301 175 I HA 0.304 4.473 4.170 -0.002 0.000 0.292 175 I C 1.009 177.148 176.117 0.037 0.000 1.046 175 I CA 0.048 61.362 61.300 0.025 0.000 1.282 175 I CB 0.918 38.858 38.000 -0.100 0.000 1.409 175 I HN 0.651 nan 8.210 nan 0.000 0.484 176 A N 4.532 127.401 122.820 0.082 0.000 2.606 176 A HA 0.735 5.054 4.320 -0.002 0.000 0.290 176 A C 0.745 178.317 177.584 -0.020 0.000 1.174 176 A CA 0.267 52.339 52.037 0.058 0.000 0.958 176 A CB 0.191 19.283 19.000 0.153 0.000 1.194 176 A HN 0.878 nan 8.150 nan 0.000 0.526 177 G N -0.704 108.060 108.800 -0.060 0.000 2.393 177 G HA2 0.462 4.421 3.960 -0.002 0.000 0.264 177 G HA3 0.462 4.421 3.960 -0.002 0.000 0.264 177 G C -3.513 171.322 174.900 -0.109 0.000 1.221 177 G CA -0.556 44.464 45.100 -0.133 0.000 0.912 177 G HN -0.044 nan 8.290 nan 0.000 0.483 178 P HA 0.442 nan 4.420 nan 0.000 0.272 178 P C -0.448 176.822 177.300 -0.050 0.000 1.240 178 P CA -0.082 62.999 63.100 -0.032 0.000 0.791 178 P CB 1.299 33.022 31.700 0.039 0.000 0.978 179 C N 2.290 121.488 119.300 -0.170 0.000 3.238 179 C HA 0.616 5.075 4.460 -0.002 0.000 0.308 179 C C -0.401 174.375 174.990 -0.357 0.000 0.971 179 C CA -0.233 58.666 59.018 -0.198 0.000 1.207 179 C CB -1.397 26.179 27.740 -0.274 0.000 1.696 179 C HN 0.629 nan 8.230 nan 0.000 0.609 180 A N 3.116 125.815 122.820 -0.201 0.000 2.310 180 A HA 0.784 5.103 4.320 -0.002 0.000 0.300 180 A C 0.927 178.534 177.584 0.038 0.000 1.269 180 A CA 1.099 53.051 52.037 -0.141 0.000 0.909 180 A CB -0.245 18.818 19.000 0.105 0.000 1.144 180 A HN 2.527 nan 8.150 nan 0.000 0.540 181 G N 1.765 110.594 108.800 0.047 0.000 2.500 181 G HA2 0.201 4.159 3.960 -0.002 0.000 0.209 181 G HA3 0.201 4.159 3.960 -0.002 0.000 0.209 181 G C 0.955 175.826 174.900 -0.048 0.000 1.283 181 G CA -0.012 45.142 45.100 0.091 0.000 0.960 181 G HN 1.648 nan 8.290 nan 0.000 0.528 182 G N 0.198 109.020 108.800 0.036 0.000 2.527 182 G HA2 0.258 4.217 3.960 -0.002 0.000 0.219 182 G HA3 0.258 4.217 3.960 -0.002 0.000 0.219 182 G C 2.061 176.919 174.900 -0.069 0.000 1.117 182 G CA 2.625 47.713 45.100 -0.019 0.000 0.759 182 G HN 2.036 nan 8.290 nan 0.000 0.556 183 A N 1.069 123.812 122.820 -0.127 0.000 1.997 183 A HA -0.106 4.213 4.320 -0.002 0.000 0.221 183 A C 2.648 180.067 177.584 -0.274 0.000 1.172 183 A CA 2.252 54.071 52.037 -0.363 0.000 0.645 183 A CB -0.619 18.334 19.000 -0.079 0.000 0.813 183 A HN 0.344 nan 8.150 nan 0.000 0.454 184 S N -1.432 114.054 115.700 -0.356 0.000 2.440 184 S HA -0.174 4.295 4.470 -0.002 0.000 0.238 184 S C 1.510 175.848 174.600 -0.438 0.000 1.010 184 S CA 1.286 59.207 58.200 -0.465 0.000 0.972 184 S CB -0.633 62.267 63.200 -0.500 0.000 0.774 184 S HN 0.751 nan 8.310 nan 0.000 0.501 185 Y N 1.156 121.274 120.300 -0.303 0.000 2.421 185 Y HA -0.099 4.450 4.550 -0.002 0.000 0.292 185 Y C 2.871 178.563 175.900 -0.347 0.000 1.136 185 Y CA 0.683 58.504 58.100 -0.465 0.000 1.255 185 Y CB -0.169 37.746 38.460 -0.909 0.000 0.991 185 Y HN 0.305 nan 8.280 nan 0.000 0.552 186 S N 0.373 116.112 115.700 0.065 0.000 2.345 186 S HA -0.097 4.371 4.470 -0.002 0.000 0.220 186 S C -0.590 174.028 174.600 0.031 0.000 1.031 186 S CA 1.230 59.568 58.200 0.230 0.000 0.996 186 S CB -1.061 62.365 63.200 0.376 0.000 0.882 186 S HN 0.154 nan 8.310 nan 0.000 0.445 187 P HA -0.022 nan 4.420 nan 0.000 0.216 187 P C 1.442 178.674 177.300 -0.114 0.000 1.150 187 P CA 1.661 64.603 63.100 -0.263 0.000 0.843 187 P CB -0.248 31.122 31.700 -0.550 0.000 0.787 188 A N -0.959 121.786 122.820 -0.126 0.000 2.019 188 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 188 A C 2.043 179.605 177.584 -0.037 0.000 1.164 188 A CA 1.366 53.360 52.037 -0.072 0.000 0.644 188 A CB -1.528 17.445 19.000 -0.045 0.000 0.805 188 A HN 0.168 nan 8.150 nan 0.000 0.449 189 L N 0.148 121.363 121.223 -0.015 0.000 2.509 189 L HA 0.027 4.366 4.340 -0.002 0.000 0.222 189 L C 1.654 178.553 176.870 0.050 0.000 1.123 189 L CA 0.531 55.375 54.840 0.006 0.000 0.856 189 L CB -0.546 41.530 42.059 0.028 0.000 0.985 189 L HN 0.543 nan 8.230 nan 0.000 0.456 190 T N -4.296 110.301 114.554 0.072 0.000 2.729 190 T HA 0.061 4.410 4.350 -0.002 0.000 0.298 190 T C 0.770 175.465 174.700 -0.008 0.000 1.013 190 T CA -0.506 61.658 62.100 0.106 0.000 0.957 190 T CB 0.984 69.948 68.868 0.159 0.000 1.130 190 T HN -0.033 nan 8.240 nan 0.000 0.526 191 D N -0.652 119.715 120.400 -0.055 0.000 2.216 191 D HA 0.179 4.818 4.640 -0.002 0.000 0.208 191 D C -0.152 175.504 176.300 -1.074 0.000 0.960 191 D CA 0.969 54.719 54.000 -0.416 0.000 0.861 191 D CB 0.116 40.770 40.800 -0.243 0.000 0.985 191 D HN 0.469 nan 8.370 nan 0.000 0.493 192 F N 0.155 119.947 119.950 -0.262 0.000 2.569 192 F HA 0.459 4.985 4.527 -0.002 0.000 0.312 192 F C -0.196 175.563 175.800 -0.067 0.000 1.109 192 F CA -0.896 56.866 58.000 -0.398 0.000 0.919 192 F CB 2.218 41.078 39.000 -0.233 0.000 1.211 192 F HN -0.375 nan 8.300 nan 0.000 0.446 193 I N 4.244 124.998 120.570 0.307 0.000 2.433 193 I HA 0.475 4.644 4.170 -0.002 0.000 0.292 193 I C -0.857 175.427 176.117 0.277 0.000 1.001 193 I CA -0.612 60.816 61.300 0.212 0.000 1.119 193 I CB 1.948 40.007 38.000 0.099 0.000 1.289 193 I HN 0.452 nan 8.210 nan 0.000 0.438 194 I N 6.600 127.265 120.570 0.158 0.000 2.389 194 I HA 0.424 4.593 4.170 -0.002 0.000 0.288 194 I C -0.443 175.714 176.117 0.067 0.000 0.999 194 I CA -0.322 61.073 61.300 0.157 0.000 1.129 194 I CB 1.644 39.676 38.000 0.052 0.000 1.288 194 I HN 0.425 nan 8.210 nan 0.000 0.444 195 M N 5.255 124.895 119.600 0.068 0.000 2.383 195 M HA 0.367 4.846 4.480 -0.002 0.000 0.325 195 M C 0.152 176.464 176.300 0.020 0.000 1.092 195 M CA -0.633 54.676 55.300 0.016 0.000 0.961 195 M CB 2.368 34.964 32.600 -0.006 0.000 1.672 195 M HN 0.644 nan 8.290 nan 0.000 0.438 196 T N -0.828 113.723 114.554 -0.004 0.000 2.824 196 T HA 0.359 4.708 4.350 -0.002 0.000 0.277 196 T C 0.638 175.311 174.700 -0.044 0.000 0.975 196 T CA -0.694 61.401 62.100 -0.008 0.000 0.966 196 T CB 1.035 69.898 68.868 -0.007 0.000 1.054 196 T HN 0.679 nan 8.240 nan 0.000 0.533 197 K N 0.140 120.518 120.400 -0.038 0.000 2.487 197 K HA 0.099 4.418 4.320 -0.002 0.000 0.192 197 K C 1.219 177.757 176.600 -0.103 0.000 1.027 197 K CA 0.065 56.321 56.287 -0.052 0.000 1.054 197 K CB 0.165 32.655 32.500 -0.017 0.000 0.824 197 K HN 0.386 nan 8.250 nan 0.000 0.510 198 K N -0.427 119.896 120.400 -0.129 0.000 2.355 198 K HA 0.196 4.515 4.320 -0.002 0.000 0.198 198 K C 0.586 176.985 176.600 -0.335 0.000 1.039 198 K CA 0.035 56.222 56.287 -0.166 0.000 1.075 198 K CB 0.587 33.031 32.500 -0.093 0.000 0.870 198 K HN -0.005 nan 8.250 nan 0.000 0.540 199 A N 1.964 124.577 122.820 -0.345 0.000 2.286 199 A HA 0.527 4.846 4.320 -0.002 0.000 0.286 199 A C -0.527 176.671 177.584 -0.643 0.000 1.097 199 A CA -0.275 51.539 52.037 -0.371 0.000 0.821 199 A CB 0.400 19.298 19.000 -0.171 0.000 1.076 199 A HN 0.237 nan 8.150 nan 0.000 0.490 200 H N -0.401 118.635 119.070 -0.056 0.000 2.961 200 H HA 0.668 5.223 4.556 -0.002 0.000 0.371 200 H C -1.094 174.097 175.328 -0.227 0.000 1.190 200 H CA -0.516 55.505 56.048 -0.046 0.000 1.138 200 H CB 1.884 31.655 29.762 0.015 0.000 1.816 200 H HN 0.757 nan 8.280 nan 0.000 0.551 201 M N 2.788 122.343 119.600 -0.075 0.000 2.365 201 M HA 0.447 4.926 4.480 -0.002 0.000 0.288 201 M C -2.122 174.123 176.300 -0.092 0.000 1.152 201 M CA -0.611 54.487 55.300 -0.336 0.000 0.948 201 M CB 1.940 34.325 32.600 -0.357 0.000 1.729 201 M HN 0.511 nan 8.290 nan 0.000 0.487 202 F N 2.864 122.837 119.950 0.038 0.000 2.746 202 F HA 0.429 4.955 4.527 -0.002 0.000 0.311 202 F C -0.888 174.867 175.800 -0.075 0.000 1.135 202 F CA -1.166 56.847 58.000 0.023 0.000 0.954 202 F CB -0.073 38.950 39.000 0.037 0.000 1.276 202 F HN 0.355 nan 8.300 nan 0.000 0.440 203 I N 0.444 121.114 120.570 0.166 0.000 2.333 203 I HA 0.028 4.197 4.170 -0.002 0.000 0.246 203 I C 0.787 177.000 176.117 0.161 0.000 1.106 203 I CA 1.213 62.535 61.300 0.035 0.000 1.411 203 I CB -0.898 37.081 38.000 -0.035 0.000 1.082 203 I HN 0.663 nan 8.210 nan 0.000 0.420 204 T N 1.446 116.094 114.554 0.156 0.000 2.792 204 T HA 0.604 4.953 4.350 -0.002 0.000 0.280 204 T C 0.304 174.926 174.700 -0.131 0.000 0.990 204 T CA -0.566 61.570 62.100 0.061 0.000 0.960 204 T CB 1.984 70.856 68.868 0.006 0.000 0.939 204 T HN 0.296 nan 8.240 nan 0.000 0.439 205 G N 2.770 111.451 108.800 -0.197 0.000 2.537 205 G HA2 0.397 4.356 3.960 -0.002 0.000 0.273 205 G HA3 0.397 4.356 3.960 -0.002 0.000 0.273 205 G C -1.653 172.964 174.900 -0.473 0.000 1.189 205 G CA -1.542 43.155 45.100 -0.673 0.000 0.881 205 G HN 0.381 nan 8.290 nan 0.000 0.535 206 P HA -0.154 nan 4.420 nan 0.000 0.216 206 P C 1.695 178.893 177.300 -0.170 0.000 1.150 206 P CA 1.258 64.182 63.100 -0.295 0.000 0.843 206 P CB 0.235 31.776 31.700 -0.265 0.000 0.787 207 Q N -0.847 118.873 119.800 -0.134 0.000 2.030 207 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 207 Q C 2.181 178.143 176.000 -0.063 0.000 0.986 207 Q CA 1.488 57.247 55.803 -0.074 0.000 0.843 207 Q CB -1.537 27.176 28.738 -0.042 0.000 0.904 207 Q HN 0.084 nan 8.270 nan 0.000 0.420 208 V N 0.523 120.399 119.914 -0.063 0.000 2.343 208 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 208 V C 2.093 178.156 176.094 -0.052 0.000 1.051 208 V CA 1.520 63.795 62.300 -0.043 0.000 1.036 208 V CB -0.504 31.304 31.823 -0.025 0.000 0.654 208 V HN 0.371 nan 8.190 nan 0.000 0.451 209 I N -0.115 120.406 120.570 -0.082 0.000 2.208 209 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 209 I C 2.597 178.677 176.117 -0.061 0.000 1.097 209 I CA 1.963 63.217 61.300 -0.076 0.000 1.363 209 I CB -0.376 37.557 38.000 -0.112 0.000 1.051 209 I HN 0.323 nan 8.210 nan 0.000 0.413 210 K N 0.459 120.819 120.400 -0.066 0.000 2.025 210 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 210 K C 2.372 178.950 176.600 -0.037 0.000 1.049 210 K CA 1.850 58.106 56.287 -0.051 0.000 0.933 210 K CB -0.140 32.328 32.500 -0.054 0.000 0.714 210 K HN 0.122 nan 8.250 nan 0.000 0.438 211 S N -0.088 115.592 115.700 -0.034 0.000 2.370 211 S HA -0.108 4.360 4.470 -0.002 0.000 0.226 211 S C 1.894 176.483 174.600 -0.019 0.000 1.033 211 S CA 1.521 59.707 58.200 -0.023 0.000 1.011 211 S CB -0.168 63.020 63.200 -0.020 0.000 0.852 211 S HN 0.227 nan 8.310 nan 0.000 0.457 212 V N 1.243 121.145 119.914 -0.021 0.000 2.446 212 V HA -0.010 4.109 4.120 -0.002 0.000 0.244 212 V C 2.693 178.778 176.094 -0.016 0.000 1.039 212 V CA 1.904 64.195 62.300 -0.015 0.000 1.045 212 V CB -0.736 31.080 31.823 -0.012 0.000 0.681 212 V HN 0.847 nan 8.190 nan 0.000 0.459 213 T N -3.384 111.157 114.554 -0.022 0.000 3.023 213 T HA 0.345 4.694 4.350 -0.002 0.000 0.253 213 T C 1.551 176.238 174.700 -0.022 0.000 1.038 213 T CA 0.965 63.053 62.100 -0.021 0.000 0.962 213 T CB 0.836 69.690 68.868 -0.024 0.000 1.018 213 T HN 0.881 nan 8.240 nan 0.000 0.521 214 G N 1.099 109.884 108.800 -0.025 0.000 2.184 214 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.264 214 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.264 214 G C -0.113 174.770 174.900 -0.028 0.000 0.975 214 G CA 0.279 45.365 45.100 -0.024 0.000 0.642 214 G HN 0.766 nan 8.290 nan 0.000 0.536 215 E N 1.133 121.312 120.200 -0.034 0.000 2.229 215 E HA 0.502 4.850 4.350 -0.002 0.000 0.283 215 E C -0.756 175.814 176.600 -0.050 0.000 1.030 215 E CA -0.605 55.771 56.400 -0.040 0.000 0.836 215 E CB 0.847 30.522 29.700 -0.041 0.000 1.068 215 E HN 0.152 nan 8.360 nan 0.000 0.401 216 D N 4.404 124.775 120.400 -0.047 0.000 2.441 216 D HA 0.285 4.924 4.640 -0.002 0.000 0.231 216 D C -1.128 175.137 176.300 -0.058 0.000 1.073 216 D CA -0.559 53.409 54.000 -0.054 0.000 0.850 216 D CB 0.493 41.268 40.800 -0.042 0.000 1.062 216 D HN 0.225 nan 8.370 nan 0.000 0.524 217 V N 0.956 120.823 119.914 -0.078 0.000 3.074 217 V HA 0.795 4.914 4.120 -0.002 0.000 0.314 217 V C 0.371 176.407 176.094 -0.098 0.000 1.117 217 V CA -0.857 61.395 62.300 -0.080 0.000 1.014 217 V CB 1.226 32.997 31.823 -0.087 0.000 1.057 217 V HN 0.504 nan 8.190 nan 0.000 0.438 218 T N -0.673 113.830 114.554 -0.087 0.000 2.874 218 T HA 0.663 5.012 4.350 -0.002 0.000 0.281 218 T C 1.297 175.917 174.700 -0.133 0.000 0.994 218 T CA 0.075 62.116 62.100 -0.098 0.000 1.015 218 T CB 1.410 70.237 68.868 -0.068 0.000 1.028 218 T HN 1.597 nan 8.240 nan 0.000 0.523 219 A N 0.411 123.125 122.820 -0.176 0.000 1.940 219 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 219 A C 2.097 179.582 177.584 -0.165 0.000 1.176 219 A CA 1.782 53.698 52.037 -0.201 0.000 0.631 219 A CB -1.014 17.795 19.000 -0.319 0.000 0.814 219 A HN 1.017 nan 8.150 nan 0.000 0.446 220 D N -0.566 119.740 120.400 -0.156 0.000 2.149 220 D HA -0.126 4.513 4.640 -0.002 0.000 0.201 220 D C 1.796 178.131 176.300 0.059 0.000 0.972 220 D CA 1.359 55.411 54.000 0.087 0.000 0.835 220 D CB -0.002 40.879 40.800 0.134 0.000 0.966 220 D HN 0.659 nan 8.370 nan 0.000 0.476 221 E N 0.062 120.259 120.200 -0.006 0.000 2.072 221 E HA -0.138 4.211 4.350 -0.002 0.000 0.190 221 E C 2.114 178.688 176.600 -0.044 0.000 0.982 221 E CA 0.303 56.689 56.400 -0.023 0.000 0.803 221 E CB 0.047 29.725 29.700 -0.037 0.000 0.755 221 E HN 0.165 nan 8.360 nan 0.000 0.453 222 L N -0.018 121.172 121.223 -0.056 0.000 1.988 222 L HA 0.012 4.351 4.340 -0.002 0.000 0.207 222 L C 1.640 178.478 176.870 -0.054 0.000 1.071 222 L CA 2.187 56.983 54.840 -0.074 0.000 0.744 222 L CB -0.263 41.706 42.059 -0.149 0.000 0.893 222 L HN 0.105 nan 8.230 nan 0.000 0.433 223 G N -1.067 107.793 108.800 0.100 0.000 4.379 223 G HA2 0.433 4.392 3.960 -0.002 0.000 0.290 223 G HA3 0.433 4.392 3.960 -0.002 0.000 0.290 223 G C 0.360 175.386 174.900 0.210 0.000 1.065 223 G CA 0.139 45.288 45.100 0.082 0.000 0.833 223 G HN 0.618 nan 8.290 nan 0.000 0.512 224 G N -0.633 108.274 108.800 0.177 0.000 2.634 224 G HA2 0.466 4.425 3.960 -0.002 0.000 0.255 224 G HA3 0.466 4.425 3.960 -0.002 0.000 0.255 224 G C 1.317 176.288 174.900 0.118 0.000 1.205 224 G CA 0.325 45.555 45.100 0.217 0.000 0.884 224 G HN 0.454 nan 8.290 nan 0.000 0.549 225 A N -0.134 122.731 122.820 0.075 0.000 1.892 225 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 225 A C 2.164 179.785 177.584 0.063 0.000 1.188 225 A CA 2.401 54.484 52.037 0.077 0.000 0.631 225 A CB -0.572 18.445 19.000 0.028 0.000 0.822 225 A HN 0.731 nan 8.150 nan 0.000 0.447 226 E N 0.324 120.546 120.200 0.036 0.000 2.110 226 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 226 E C 1.942 178.546 176.600 0.008 0.000 0.988 226 E CA 1.712 58.127 56.400 0.024 0.000 0.804 226 E CB -0.520 29.191 29.700 0.019 0.000 0.745 226 E HN 0.468 nan 8.360 nan 0.000 0.458 227 A N 0.429 123.233 122.820 -0.027 0.000 1.877 227 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 227 A C 2.142 179.659 177.584 -0.112 0.000 1.186 227 A CA 1.750 53.732 52.037 -0.092 0.000 0.620 227 A CB -0.965 17.934 19.000 -0.169 0.000 0.822 227 A HN 0.421 nan 8.150 nan 0.000 0.443 228 H N -1.740 117.318 119.070 -0.021 0.000 2.389 228 H HA -0.085 4.470 4.556 -0.002 0.000 0.299 228 H C 2.049 177.300 175.328 -0.127 0.000 1.081 228 H CA 2.021 58.024 56.048 -0.074 0.000 1.345 228 H CB -0.259 29.455 29.762 -0.080 0.000 1.393 228 H HN 0.562 nan 8.280 nan 0.000 0.520 229 M N 0.605 120.226 119.600 0.034 0.000 2.098 229 M HA 0.025 4.504 4.480 -0.002 0.000 0.262 229 M C 2.357 178.683 176.300 0.042 0.000 1.072 229 M CA 1.934 57.221 55.300 -0.023 0.000 1.133 229 M CB -0.385 32.219 32.600 0.008 0.000 1.344 229 M HN 0.111 nan 8.290 nan 0.000 0.414 230 A N -0.496 122.374 122.820 0.083 0.000 1.935 230 A HA 0.132 4.451 4.320 -0.002 0.000 0.214 230 A C 2.056 179.762 177.584 0.203 0.000 1.178 230 A CA 1.410 53.538 52.037 0.151 0.000 0.640 230 A CB -0.640 18.399 19.000 0.066 0.000 0.825 230 A HN 0.585 nan 8.150 nan 0.000 0.447 231 I N -1.460 119.173 120.570 0.105 0.000 2.726 231 I HA -0.057 4.111 4.170 -0.002 0.000 0.243 231 I C 2.512 178.693 176.117 0.106 0.000 1.082 231 I CA 0.955 62.313 61.300 0.097 0.000 1.447 231 I CB -0.477 37.534 38.000 0.018 0.000 1.250 231 I HN 0.133 nan 8.210 nan 0.000 0.453 232 S N 0.562 116.266 115.700 0.006 0.000 2.382 232 S HA -0.050 4.418 4.470 -0.002 0.000 0.228 232 S C 1.662 176.143 174.600 -0.199 0.000 1.027 232 S CA 1.201 59.387 58.200 -0.024 0.000 0.991 232 S CB -0.426 62.807 63.200 0.055 0.000 0.823 232 S HN 0.736 nan 8.310 nan 0.000 0.469 233 G N 1.249 109.723 108.800 -0.543 0.000 2.147 233 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.244 233 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.244 233 G C 0.429 174.926 174.900 -0.672 0.000 1.005 233 G CA 0.572 44.870 45.100 -1.336 0.000 0.713 233 G HN 0.585 nan 8.290 nan 0.000 0.515 234 N N -0.403 118.073 118.700 -0.374 0.000 2.376 234 N HA 0.241 4.980 4.740 -0.002 0.000 0.177 234 N C 1.303 176.621 175.510 -0.320 0.000 1.024 234 N CA 0.938 53.822 53.050 -0.275 0.000 0.893 234 N CB 0.208 38.584 38.487 -0.185 0.000 0.980 234 N HN 0.830 nan 8.380 nan 0.000 0.439 235 I N -2.835 117.535 120.570 -0.334 0.000 2.910 235 I HA 0.378 4.547 4.170 -0.002 0.000 0.310 235 I C -0.171 175.705 176.117 -0.402 0.000 1.043 235 I CA -0.765 60.389 61.300 -0.244 0.000 1.053 235 I CB 1.635 39.582 38.000 -0.089 0.000 1.242 235 I HN -0.137 nan 8.210 nan 0.000 0.452 236 H N 1.773 120.801 119.070 -0.071 0.000 2.750 236 H HA 0.475 5.030 4.556 -0.002 0.000 0.263 236 H C -1.099 173.824 175.328 -0.676 0.000 0.964 236 H CA 0.217 56.102 56.048 -0.271 0.000 1.205 236 H CB 0.408 30.142 29.762 -0.046 0.000 1.454 236 H HN 0.438 nan 8.280 nan 0.000 0.503 237 F N -0.283 119.751 119.950 0.140 0.000 2.615 237 F HA 0.448 4.974 4.527 -0.002 0.000 0.312 237 F C -0.871 174.955 175.800 0.042 0.000 1.119 237 F CA -1.176 56.871 58.000 0.078 0.000 0.979 237 F CB 1.872 40.912 39.000 0.066 0.000 1.266 237 F HN -0.331 nan 8.300 nan 0.000 0.444 238 V N 2.573 122.607 119.914 0.201 0.000 2.435 238 V HA 0.857 4.976 4.120 -0.002 0.000 0.290 238 V C -0.345 175.818 176.094 0.114 0.000 1.030 238 V CA -0.604 61.767 62.300 0.118 0.000 0.881 238 V CB 1.560 33.426 31.823 0.071 0.000 0.983 238 V HN 0.893 nan 8.190 nan 0.000 0.445 239 A N 3.291 126.157 122.820 0.077 0.000 2.350 239 A HA 0.662 4.981 4.320 -0.002 0.000 0.324 239 A C 0.773 178.375 177.584 0.030 0.000 1.118 239 A CA -0.479 51.590 52.037 0.053 0.000 0.783 239 A CB 1.133 20.160 19.000 0.044 0.000 1.236 239 A HN 0.771 nan 8.150 nan 0.000 0.457 240 E N 0.790 121.004 120.200 0.024 0.000 2.058 240 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 240 E C -0.066 176.538 176.600 0.005 0.000 0.997 240 E CA 2.106 58.514 56.400 0.013 0.000 0.801 240 E CB -0.014 29.692 29.700 0.010 0.000 0.746 240 E HN 0.909 nan 8.360 nan 0.000 0.450 241 D N -2.347 118.058 120.400 0.008 0.000 2.759 241 D HA 0.096 4.735 4.640 -0.002 0.000 0.321 241 D C 0.243 176.554 176.300 0.018 0.000 1.267 241 D CA -0.587 53.416 54.000 0.005 0.000 0.933 241 D CB -0.056 40.742 40.800 -0.003 0.000 1.431 241 D HN -0.397 nan 8.370 nan 0.000 0.504 242 D N -0.422 119.989 120.400 0.020 0.000 2.149 242 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 242 D C 1.062 177.385 176.300 0.038 0.000 0.990 242 D CA 1.154 55.180 54.000 0.044 0.000 0.839 242 D CB -0.123 40.684 40.800 0.012 0.000 0.948 242 D HN 0.367 nan 8.370 nan 0.000 0.460 243 D N 0.312 120.715 120.400 0.006 0.000 2.123 243 D HA -0.112 4.527 4.640 -0.002 0.000 0.196 243 D C 1.976 178.277 176.300 0.001 0.000 0.992 243 D CA 1.371 55.369 54.000 -0.004 0.000 0.833 243 D CB -0.188 40.601 40.800 -0.018 0.000 0.954 243 D HN 0.172 nan 8.370 nan 0.000 0.455 244 A N 0.702 123.524 122.820 0.003 0.000 1.968 244 A HA 0.111 4.430 4.320 -0.002 0.000 0.217 244 A C 2.260 179.841 177.584 -0.005 0.000 1.169 244 A CA 1.632 53.668 52.037 -0.002 0.000 0.638 244 A CB -0.388 18.614 19.000 0.004 0.000 0.812 244 A HN 0.217 nan 8.150 nan 0.000 0.446 245 A N 0.164 122.994 122.820 0.016 0.000 1.898 245 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 245 A C 1.870 179.450 177.584 -0.007 0.000 1.181 245 A CA 1.647 53.690 52.037 0.010 0.000 0.620 245 A CB -0.463 18.573 19.000 0.060 0.000 0.819 245 A HN 0.597 nan 8.150 nan 0.000 0.442 246 E N -0.076 120.153 120.200 0.049 0.000 2.110 246 E HA -0.118 4.230 4.350 -0.002 0.000 0.193 246 E C 1.899 178.485 176.600 -0.023 0.000 0.988 246 E CA 1.114 57.546 56.400 0.053 0.000 0.804 246 E CB -0.265 29.487 29.700 0.086 0.000 0.745 246 E HN 0.623 nan 8.360 nan 0.000 0.458 247 L N 0.507 121.709 121.223 -0.035 0.000 2.093 247 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 247 L C 2.379 179.190 176.870 -0.099 0.000 1.085 247 L CA 0.832 55.638 54.840 -0.057 0.000 0.755 247 L CB -0.320 41.712 42.059 -0.045 0.000 0.904 247 L HN 0.175 nan 8.230 nan 0.000 0.435 248 I N -0.044 120.450 120.570 -0.127 0.000 2.179 248 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 248 I C 2.855 178.794 176.117 -0.297 0.000 1.088 248 I CA 1.130 62.286 61.300 -0.239 0.000 1.357 248 I CB -0.468 37.360 38.000 -0.286 0.000 1.051 248 I HN 0.193 nan 8.210 nan 0.000 0.409 249 A N 1.073 123.753 122.820 -0.233 0.000 1.892 249 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 249 A C 2.311 179.783 177.584 -0.188 0.000 1.188 249 A CA 2.001 53.902 52.037 -0.227 0.000 0.631 249 A CB -0.551 18.337 19.000 -0.187 0.000 0.822 249 A HN 0.354 nan 8.150 nan 0.000 0.447 250 K N -0.759 119.558 120.400 -0.139 0.000 2.026 250 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 250 K C 2.237 178.752 176.600 -0.141 0.000 1.048 250 K CA 1.278 57.493 56.287 -0.119 0.000 0.929 250 K CB -0.156 32.290 32.500 -0.089 0.000 0.713 250 K HN 0.183 nan 8.250 nan 0.000 0.439 251 K N 1.514 121.830 120.400 -0.139 0.000 2.063 251 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 251 K C 2.119 178.677 176.600 -0.071 0.000 1.048 251 K CA 1.139 57.358 56.287 -0.113 0.000 0.928 251 K CB -0.471 31.994 32.500 -0.060 0.000 0.713 251 K HN 0.065 nan 8.250 nan 0.000 0.442 252 L N 1.149 122.279 121.223 -0.154 0.000 1.989 252 L HA -0.152 4.186 4.340 -0.002 0.000 0.211 252 L C 2.319 179.089 176.870 -0.168 0.000 1.071 252 L CA 1.511 56.234 54.840 -0.194 0.000 0.749 252 L CB -0.920 40.865 42.059 -0.456 0.000 0.890 252 L HN 0.183 nan 8.230 nan 0.000 0.431 253 L N -0.273 120.843 121.223 -0.179 0.000 2.127 253 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 253 L C 2.742 179.528 176.870 -0.140 0.000 1.089 253 L CA 1.952 56.706 54.840 -0.144 0.000 0.757 253 L CB -0.761 41.228 42.059 -0.116 0.000 0.899 253 L HN 0.643 nan 8.230 nan 0.000 0.434 254 S N -1.560 114.021 115.700 -0.198 0.000 2.465 254 S HA -0.183 4.286 4.470 -0.002 0.000 0.241 254 S C 1.701 176.100 174.600 -0.335 0.000 1.000 254 S CA 1.201 59.233 58.200 -0.280 0.000 0.964 254 S CB -0.963 62.004 63.200 -0.389 0.000 0.763 254 S HN 0.473 nan 8.310 nan 0.000 0.512 255 F N 1.277 121.117 119.950 -0.184 0.000 2.754 255 F HA 0.461 4.987 4.527 -0.002 0.000 0.297 255 F C 0.740 176.436 175.800 -0.174 0.000 1.122 255 F CA -0.319 57.564 58.000 -0.195 0.000 1.400 255 F CB 0.077 38.818 39.000 -0.433 0.000 1.117 255 F HN 0.089 nan 8.300 nan 0.000 0.587 256 L N 1.816 123.026 121.223 -0.022 0.000 2.334 256 L HA 0.423 4.762 4.340 -0.002 0.000 0.275 256 L C -2.188 174.676 176.870 -0.009 0.000 1.036 256 L CA -2.246 52.578 54.840 -0.026 0.000 0.807 256 L CB 0.862 42.868 42.059 -0.088 0.000 1.231 256 L HN -0.288 nan 8.230 nan 0.000 0.438 257 P HA 0.109 nan 4.420 nan 0.000 0.277 257 P C -0.347 176.968 177.300 0.025 0.000 1.271 257 P CA -0.476 62.659 63.100 0.058 0.000 0.795 257 P CB 1.010 32.788 31.700 0.129 0.000 1.101 258 Q N 0.254 120.087 119.800 0.055 0.000 2.119 258 Q HA -0.079 4.259 4.340 -0.002 0.000 0.201 258 Q C 0.662 176.719 176.000 0.095 0.000 0.972 258 Q CA 1.736 57.575 55.803 0.060 0.000 0.847 258 Q CB -0.341 28.437 28.738 0.068 0.000 0.903 258 Q HN 0.704 nan 8.270 nan 0.000 0.433 259 N N -1.797 116.993 118.700 0.151 0.000 3.106 259 N HA -0.004 4.735 4.740 -0.002 0.000 0.253 259 N C -0.176 175.522 175.510 0.313 0.000 1.506 259 N CA -0.322 52.877 53.050 0.247 0.000 0.876 259 N CB -0.289 38.293 38.487 0.159 0.000 1.452 259 N HN -0.210 nan 8.380 nan 0.000 0.542 260 N N -1.788 117.067 118.700 0.258 0.000 2.571 260 N HA -0.105 4.633 4.740 -0.002 0.000 0.189 260 N C 0.593 176.122 175.510 0.031 0.000 1.154 260 N CA 1.329 54.414 53.050 0.058 0.000 0.907 260 N CB -0.708 37.648 38.487 -0.219 0.000 0.977 260 N HN 0.769 nan 8.380 nan 0.000 0.449 261 T N -4.031 110.560 114.554 0.061 0.000 3.107 261 T HA 0.181 4.530 4.350 -0.002 0.000 0.249 261 T C 0.078 174.810 174.700 0.053 0.000 1.096 261 T CA -0.237 61.887 62.100 0.040 0.000 1.012 261 T CB -0.044 68.844 68.868 0.035 0.000 0.977 261 T HN 0.298 nan 8.240 nan 0.000 0.527 262 E N 0.334 120.583 120.200 0.081 0.000 2.392 262 E HA 0.528 4.877 4.350 -0.002 0.000 0.269 262 E C -1.178 175.487 176.600 0.108 0.000 0.924 262 E CA -0.989 55.459 56.400 0.080 0.000 0.784 262 E CB 1.917 31.662 29.700 0.075 0.000 1.292 262 E HN 0.333 nan 8.360 nan 0.000 0.447 263 E N 0.674 120.938 120.200 0.107 0.000 2.242 263 E HA 0.505 4.854 4.350 -0.002 0.000 0.275 263 E C -0.841 175.853 176.600 0.156 0.000 1.002 263 E CA -0.679 55.809 56.400 0.147 0.000 0.841 263 E CB 1.155 30.956 29.700 0.168 0.000 1.109 263 E HN 0.581 nan 8.360 nan 0.000 0.394 264 A N 2.763 125.691 122.820 0.180 0.000 2.555 264 A HA 0.091 4.410 4.320 -0.002 0.000 0.233 264 A C -0.001 177.710 177.584 0.212 0.000 1.060 264 A CA 0.057 52.193 52.037 0.164 0.000 0.759 264 A CB 0.189 19.285 19.000 0.161 0.000 0.995 264 A HN 0.619 nan 8.150 nan 0.000 0.506 265 S N 1.415 117.205 115.700 0.149 0.000 2.549 265 S HA 0.380 4.849 4.470 -0.002 0.000 0.279 265 S C -0.028 174.756 174.600 0.306 0.000 1.321 265 S CA -0.268 58.024 58.200 0.153 0.000 1.054 265 S CB -0.056 63.186 63.200 0.071 0.000 0.899 265 S HN 0.374 nan 8.310 nan 0.000 0.497 266 F N 1.883 121.860 119.950 0.045 0.000 2.553 266 F HA 0.225 4.751 4.527 -0.002 0.000 0.356 266 F C 0.526 176.349 175.800 0.038 0.000 1.142 266 F CA -0.933 57.101 58.000 0.056 0.000 1.322 266 F CB -0.061 38.978 39.000 0.065 0.000 1.126 266 F HN 0.123 nan 8.300 nan 0.000 0.599 267 V N 3.018 123.050 119.914 0.197 0.000 2.525 267 V HA 0.232 4.350 4.120 -0.002 0.000 0.299 267 V C -0.111 176.065 176.094 0.136 0.000 1.034 267 V CA -1.488 60.874 62.300 0.104 0.000 0.863 267 V CB 1.508 33.327 31.823 -0.007 0.000 0.999 267 V HN 0.786 nan 8.190 nan 0.000 0.423 268 N N 4.316 123.096 118.700 0.133 0.000 2.691 268 N HA -0.135 4.604 4.740 -0.002 0.000 0.277 268 N C -2.602 173.131 175.510 0.372 0.000 1.029 268 N CA 0.198 53.359 53.050 0.185 0.000 0.798 268 N CB -0.317 38.208 38.487 0.063 0.000 0.922 268 N HN 0.427 nan 8.380 nan 0.000 0.562 269 P HA 0.134 nan 4.420 nan 0.000 0.271 269 P C -0.452 176.996 177.300 0.246 0.000 1.216 269 P CA -0.086 63.150 63.100 0.227 0.000 0.771 269 P CB 0.557 32.366 31.700 0.182 0.000 0.864 270 N N 2.605 121.295 118.700 -0.017 0.000 2.511 270 N HA 0.138 4.877 4.740 -0.002 0.000 0.249 270 N C -0.023 175.386 175.510 -0.168 0.000 0.971 270 N CA -0.219 52.661 53.050 -0.284 0.000 0.938 270 N CB -0.151 37.689 38.487 -1.078 0.000 1.131 270 N HN 0.244 nan 8.380 nan 0.000 0.505 271 N N 1.445 120.112 118.700 -0.054 0.000 2.461 271 N HA -0.072 4.667 4.740 -0.002 0.000 0.188 271 N C -0.586 174.895 175.510 -0.049 0.000 1.134 271 N CA -0.110 52.924 53.050 -0.027 0.000 0.878 271 N CB 0.295 38.798 38.487 0.027 0.000 0.972 271 N HN 0.565 nan 8.380 nan 0.000 0.456 272 D N 0.798 121.144 120.400 -0.090 0.000 2.348 272 D HA 0.063 4.702 4.640 -0.002 0.000 0.253 272 D C 0.366 176.613 176.300 -0.089 0.000 1.161 272 D CA -0.296 53.657 54.000 -0.078 0.000 0.876 272 D CB 1.008 41.756 40.800 -0.086 0.000 1.160 272 D HN -0.014 nan 8.370 nan 0.000 0.459 273 V N 1.389 121.269 119.914 -0.057 0.000 2.967 273 V HA 0.312 4.431 4.120 -0.002 0.000 0.364 273 V C 0.187 176.255 176.094 -0.043 0.000 1.373 273 V CA -0.093 62.175 62.300 -0.053 0.000 1.193 273 V CB -0.644 31.156 31.823 -0.039 0.000 1.236 273 V HN 0.493 nan 8.190 nan 0.000 0.582 274 S N 0.642 116.318 115.700 -0.040 0.000 2.584 274 S HA 0.580 5.049 4.470 -0.002 0.000 0.270 274 S C -2.051 172.525 174.600 -0.039 0.000 1.346 274 S CA -0.628 57.552 58.200 -0.034 0.000 1.018 274 S CB 0.109 63.292 63.200 -0.027 0.000 0.899 274 S HN 0.432 nan 8.310 nan 0.000 0.542 275 P HA 0.173 nan 4.420 nan 0.000 0.269 275 P C -0.536 176.737 177.300 -0.045 0.000 1.211 275 P CA 0.034 63.104 63.100 -0.051 0.000 0.781 275 P CB 0.214 31.881 31.700 -0.054 0.000 0.877 276 N N 0.568 119.236 118.700 -0.052 0.000 2.685 276 N HA 0.030 4.769 4.740 -0.002 0.000 0.252 276 N C 0.506 175.980 175.510 -0.061 0.000 1.261 276 N CA -0.031 52.994 53.050 -0.041 0.000 0.768 276 N CB 0.392 38.865 38.487 -0.023 0.000 1.304 276 N HN 0.297 nan 8.380 nan 0.000 0.536 277 T N -1.424 113.090 114.554 -0.067 0.000 2.996 277 T HA -0.158 4.190 4.350 -0.002 0.000 0.271 277 T C 1.196 175.848 174.700 -0.081 0.000 1.126 277 T CA 1.150 63.197 62.100 -0.088 0.000 1.103 277 T CB 0.011 68.835 68.868 -0.073 0.000 0.870 277 T HN 0.543 nan 8.240 nan 0.000 0.528 278 E N 0.477 120.647 120.200 -0.049 0.000 2.401 278 E HA -0.019 4.329 4.350 -0.002 0.000 0.199 278 E C 1.779 178.361 176.600 -0.030 0.000 1.023 278 E CA 0.417 56.799 56.400 -0.029 0.000 0.859 278 E CB -0.315 29.383 29.700 -0.002 0.000 0.780 278 E HN 0.603 nan 8.360 nan 0.000 0.523 279 L N -0.137 121.054 121.223 -0.054 0.000 2.240 279 L HA -0.045 4.294 4.340 -0.002 0.000 0.211 279 L C 2.381 179.150 176.870 -0.169 0.000 1.106 279 L CA 0.613 55.432 54.840 -0.034 0.000 0.793 279 L CB -0.101 41.940 42.059 -0.030 0.000 0.927 279 L HN 0.031 nan 8.230 nan 0.000 0.446 280 R N -0.047 120.308 120.500 -0.241 0.000 2.152 280 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 280 R C 1.152 177.367 176.300 -0.141 0.000 1.117 280 R CA 1.177 57.113 56.100 -0.273 0.000 0.981 280 R CB -0.156 30.012 30.300 -0.220 0.000 0.870 280 R HN 0.393 nan 8.270 nan 0.000 0.451 281 D N -0.036 120.312 120.400 -0.086 0.000 2.366 281 D HA 0.048 4.687 4.640 -0.002 0.000 0.205 281 D C 1.742 178.008 176.300 -0.056 0.000 1.022 281 D CA 0.419 54.385 54.000 -0.057 0.000 0.868 281 D CB 0.233 41.009 40.800 -0.040 0.000 0.953 281 D HN 0.216 nan 8.370 nan 0.000 0.514 282 I N 0.796 121.334 120.570 -0.053 0.000 2.361 282 I HA -0.127 4.042 4.170 -0.002 0.000 0.251 282 I C 0.687 176.599 176.117 -0.342 0.000 1.133 282 I CA 0.731 61.968 61.300 -0.106 0.000 1.413 282 I CB 0.053 38.029 38.000 -0.041 0.000 1.073 282 I HN -0.225 nan 8.210 nan 0.000 0.424 283 V N 3.226 122.961 119.914 -0.300 0.000 2.320 283 V HA 0.232 4.351 4.120 -0.002 0.000 0.265 283 V C -2.170 173.829 176.094 -0.159 0.000 1.048 283 V CA -1.504 60.522 62.300 -0.457 0.000 0.865 283 V CB 0.206 31.920 31.823 -0.182 0.000 1.043 283 V HN 0.034 nan 8.190 nan 0.000 0.474 284 P HA 0.166 nan 4.420 nan 0.000 0.268 284 P C 0.972 178.282 177.300 0.017 0.000 1.205 284 P CA -0.223 62.870 63.100 -0.011 0.000 0.771 284 P CB 0.649 32.369 31.700 0.034 0.000 0.858 285 I N 0.727 121.308 120.570 0.019 0.000 3.001 285 I HA -0.087 4.082 4.170 -0.002 0.000 0.268 285 I C 0.764 176.903 176.117 0.036 0.000 1.267 285 I CA 1.245 62.563 61.300 0.031 0.000 1.472 285 I CB -0.927 37.087 38.000 0.023 0.000 1.089 285 I HN 0.379 nan 8.210 nan 0.000 0.468 286 D N 1.042 121.462 120.400 0.034 0.000 2.380 286 D HA 0.206 4.844 4.640 -0.002 0.000 0.230 286 D C 1.493 177.818 176.300 0.041 0.000 1.154 286 D CA -0.109 53.911 54.000 0.035 0.000 0.859 286 D CB 1.159 41.976 40.800 0.029 0.000 1.045 286 D HN 0.170 nan 8.370 nan 0.000 0.495 287 G N 3.623 112.445 108.800 0.038 0.000 2.527 287 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 287 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 287 G C 1.232 176.141 174.900 0.015 0.000 1.117 287 G CA 0.479 45.596 45.100 0.028 0.000 0.759 287 G HN 0.493 nan 8.290 nan 0.000 0.556 288 K N -0.244 120.168 120.400 0.019 0.000 2.400 288 K HA 0.097 4.416 4.320 -0.002 0.000 0.194 288 K C 0.491 177.100 176.600 0.016 0.000 1.033 288 K CA 0.331 56.624 56.287 0.009 0.000 1.021 288 K CB 0.282 32.787 32.500 0.010 0.000 0.808 288 K HN 0.185 nan 8.250 nan 0.000 0.505 289 K N 0.931 121.354 120.400 0.037 0.000 2.185 289 K HA 0.253 4.572 4.320 -0.002 0.000 0.269 289 K C 0.226 176.885 176.600 0.098 0.000 0.987 289 K CA -0.594 55.725 56.287 0.054 0.000 0.865 289 K CB 1.919 34.453 32.500 0.057 0.000 1.090 289 K HN 0.019 nan 8.250 nan 0.000 0.450 290 G N 1.551 110.396 108.800 0.075 0.000 2.543 290 G HA2 0.573 4.532 3.960 -0.002 0.000 0.267 290 G HA3 0.573 4.532 3.960 -0.002 0.000 0.267 290 G C -0.977 174.051 174.900 0.214 0.000 1.406 290 G CA -0.192 44.946 45.100 0.064 0.000 1.048 290 G HN 0.710 nan 8.290 nan 0.000 0.548 291 Y N -3.466 116.820 120.300 -0.024 0.000 2.932 291 Y HA 0.466 5.015 4.550 -0.002 0.000 0.384 291 Y C -1.869 174.016 175.900 -0.026 0.000 1.193 291 Y CA -1.393 56.698 58.100 -0.015 0.000 1.161 291 Y CB 0.997 39.455 38.460 -0.003 0.000 1.500 291 Y HN 0.474 nan 8.280 nan 0.000 0.463 292 D N 1.282 121.751 120.400 0.114 0.000 2.359 292 D HA 0.178 4.816 4.640 -0.002 0.000 0.230 292 D C 0.548 176.920 176.300 0.119 0.000 1.118 292 D CA -0.055 53.950 54.000 0.007 0.000 0.844 292 D CB 2.229 43.055 40.800 0.043 0.000 1.059 292 D HN 0.665 nan 8.370 nan 0.000 0.493 293 V N 5.575 125.464 119.914 -0.042 0.000 2.720 293 V HA -0.182 3.936 4.120 -0.002 0.000 0.256 293 V C 2.083 178.187 176.094 0.015 0.000 1.082 293 V CA 1.613 63.963 62.300 0.083 0.000 1.101 293 V CB -0.314 31.468 31.823 -0.068 0.000 0.693 293 V HN 0.499 nan 8.190 nan 0.000 0.479 294 R N -0.192 120.281 120.500 -0.046 0.000 2.237 294 R HA -0.098 4.241 4.340 -0.002 0.000 0.219 294 R C 1.758 178.054 176.300 -0.006 0.000 1.080 294 R CA 1.395 57.420 56.100 -0.125 0.000 0.995 294 R CB -0.253 29.975 30.300 -0.119 0.000 0.875 294 R HN 0.559 nan 8.270 nan 0.000 0.462 295 D N -0.108 120.337 120.400 0.075 0.000 2.183 295 D HA -0.082 4.557 4.640 -0.002 0.000 0.203 295 D C 1.872 178.227 176.300 0.091 0.000 0.969 295 D CA 0.848 54.911 54.000 0.104 0.000 0.842 295 D CB 0.074 40.943 40.800 0.114 0.000 0.957 295 D HN 0.010 nan 8.370 nan 0.000 0.484 296 V N 1.337 121.301 119.914 0.084 0.000 2.270 296 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 296 V C 2.569 178.693 176.094 0.050 0.000 1.043 296 V CA 0.999 63.348 62.300 0.082 0.000 1.014 296 V CB -0.342 31.511 31.823 0.050 0.000 0.645 296 V HN 0.147 nan 8.190 nan 0.000 0.447 297 I N 0.726 121.287 120.570 -0.015 0.000 2.091 297 I HA -0.326 3.843 4.170 -0.002 0.000 0.239 297 I C 2.768 178.908 176.117 0.039 0.000 1.061 297 I CA 1.815 63.084 61.300 -0.051 0.000 1.317 297 I CB -0.743 37.108 38.000 -0.248 0.000 1.031 297 I HN 0.312 nan 8.210 nan 0.000 0.401 298 A N 0.295 123.169 122.820 0.091 0.000 1.958 298 A HA -0.290 4.028 4.320 -0.002 0.000 0.221 298 A C 2.124 179.790 177.584 0.137 0.000 1.178 298 A CA 2.089 54.248 52.037 0.204 0.000 0.642 298 A CB -0.498 18.646 19.000 0.239 0.000 0.816 298 A HN 0.272 nan 8.150 nan 0.000 0.453 299 K N -0.963 119.497 120.400 0.100 0.000 2.444 299 K HA 0.355 4.674 4.320 -0.002 0.000 0.193 299 K C 1.109 177.744 176.600 0.058 0.000 1.024 299 K CA 0.371 56.704 56.287 0.076 0.000 1.077 299 K CB -0.019 32.526 32.500 0.074 0.000 0.833 299 K HN 0.635 nan 8.250 nan 0.000 0.517 300 I N -0.499 120.108 120.570 0.062 0.000 3.883 300 I HA 0.036 4.205 4.170 -0.002 0.000 0.305 300 I C 0.247 176.380 176.117 0.027 0.000 1.247 300 I CA -0.137 61.190 61.300 0.045 0.000 1.350 300 I CB 0.621 38.656 38.000 0.058 0.000 1.194 300 I HN -0.181 nan 8.210 nan 0.000 0.441 301 V N -0.937 119.010 119.914 0.055 0.000 2.785 301 V HA 0.320 4.439 4.120 -0.002 0.000 0.300 301 V C -0.316 175.779 176.094 0.000 0.000 1.062 301 V CA -0.925 61.412 62.300 0.061 0.000 1.029 301 V CB 0.656 32.569 31.823 0.150 0.000 1.024 301 V HN 0.011 nan 8.190 nan 0.000 0.477 302 D N 3.519 123.875 120.400 -0.075 0.000 2.586 302 D HA 0.012 4.651 4.640 -0.002 0.000 0.234 302 D C 0.431 176.632 176.300 -0.165 0.000 1.132 302 D CA 1.226 55.011 54.000 -0.358 0.000 0.860 302 D CB -0.294 40.309 40.800 -0.328 0.000 1.159 302 D HN 0.891 nan 8.370 nan 0.000 0.490 303 W N 1.257 122.600 121.300 0.072 0.000 3.962 303 W HA -0.270 4.389 4.660 -0.002 0.000 0.305 303 W C 1.547 178.114 176.519 0.080 0.000 1.121 303 W CA 0.067 57.450 57.345 0.064 0.000 0.707 303 W CB -2.117 27.373 29.460 0.050 0.000 2.160 303 W HN 0.765 nan 8.180 nan 0.000 1.520 304 G N -0.030 108.902 108.800 0.219 0.000 2.166 304 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.260 304 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.260 304 G C -0.043 175.017 174.900 0.267 0.000 0.986 304 G CA 0.285 45.524 45.100 0.231 0.000 0.683 304 G HN 0.545 nan 8.290 nan 0.000 0.527 305 D N -0.016 120.555 120.400 0.284 0.000 2.256 305 D HA 0.605 5.243 4.640 -0.002 0.000 0.250 305 D C 0.111 176.616 176.300 0.342 0.000 1.093 305 D CA -0.253 53.885 54.000 0.230 0.000 0.882 305 D CB 0.246 41.210 40.800 0.273 0.000 1.185 305 D HN 0.662 nan 8.370 nan 0.000 0.437 306 Y N 1.432 121.861 120.300 0.216 0.000 2.565 306 Y HA 0.461 5.010 4.550 -0.002 0.000 0.330 306 Y C -2.183 173.823 175.900 0.176 0.000 1.150 306 Y CA -1.519 56.692 58.100 0.185 0.000 1.055 306 Y CB 0.607 39.127 38.460 0.100 0.000 1.337 306 Y HN 0.267 nan 8.280 nan 0.000 0.457 307 L N 3.448 124.862 121.223 0.318 0.000 2.294 307 L HA 0.490 4.829 4.340 -0.002 0.000 0.283 307 L C -0.290 176.765 176.870 0.308 0.000 1.015 307 L CA -0.465 54.554 54.840 0.300 0.000 0.831 307 L CB 1.231 43.486 42.059 0.326 0.000 1.217 307 L HN 0.844 nan 8.230 nan 0.000 0.420 308 E N 3.912 124.306 120.200 0.323 0.000 2.259 308 E HA 0.381 4.730 4.350 -0.002 0.000 0.281 308 E C -1.245 175.336 176.600 -0.032 0.000 1.037 308 E CA -0.589 55.891 56.400 0.134 0.000 0.854 308 E CB 1.060 30.861 29.700 0.169 0.000 1.051 308 E HN 0.538 nan 8.360 nan 0.000 0.409 309 V N 5.886 125.658 119.914 -0.237 0.000 2.481 309 V HA 0.139 4.258 4.120 -0.002 0.000 0.286 309 V C 0.286 176.180 176.094 -0.334 0.000 1.042 309 V CA -0.503 61.559 62.300 -0.397 0.000 0.928 309 V CB 1.184 32.871 31.823 -0.226 0.000 0.986 309 V HN 0.931 nan 8.190 nan 0.000 0.462 310 K N 2.297 122.472 120.400 -0.376 0.000 3.148 310 K HA -0.263 4.056 4.320 -0.002 0.000 0.267 310 K C 1.365 177.892 176.600 -0.122 0.000 0.996 310 K CA 0.475 56.637 56.287 -0.209 0.000 0.737 310 K CB -1.175 31.256 32.500 -0.114 0.000 1.308 310 K HN 0.955 nan 8.250 nan 0.000 0.470 311 A N -0.084 122.656 122.820 -0.133 0.000 1.940 311 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 311 A C 1.988 179.554 177.584 -0.030 0.000 1.176 311 A CA 1.917 53.917 52.037 -0.062 0.000 0.631 311 A CB -0.101 18.891 19.000 -0.014 0.000 0.814 311 A HN 0.602 nan 8.150 nan 0.000 0.446 312 G N -3.067 105.727 108.800 -0.010 0.000 3.284 312 G HA2 0.361 4.319 3.960 -0.002 0.000 0.236 312 G HA3 0.361 4.319 3.960 -0.002 0.000 0.236 312 G C -0.140 174.802 174.900 0.071 0.000 1.158 312 G CA -0.004 45.107 45.100 0.018 0.000 0.774 312 G HN 0.377 nan 8.290 nan 0.000 0.545 313 Y N 0.335 120.578 120.300 -0.095 0.000 2.446 313 Y HA 0.484 5.033 4.550 -0.002 0.000 0.345 313 Y C 0.382 176.227 175.900 -0.091 0.000 0.984 313 Y CA -1.210 56.835 58.100 -0.091 0.000 1.058 313 Y CB 2.033 40.426 38.460 -0.111 0.000 1.220 313 Y HN 0.345 nan 8.280 nan 0.000 0.455 314 A N 3.178 125.558 122.820 -0.733 0.000 2.364 314 A HA -0.271 4.048 4.320 -0.002 0.000 0.288 314 A C 1.184 178.601 177.584 -0.277 0.000 1.433 314 A CA 1.389 53.089 52.037 -0.562 0.000 0.757 314 A CB -2.353 16.250 19.000 -0.662 0.000 1.098 314 A HN 1.301 nan 8.150 nan 0.000 0.380 315 T N -0.971 113.461 114.554 -0.203 0.000 3.139 315 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 315 T C 1.255 175.864 174.700 -0.152 0.000 1.164 315 T CA 1.040 63.052 62.100 -0.146 0.000 1.075 315 T CB -0.638 68.165 68.868 -0.108 0.000 0.904 315 T HN 0.921 nan 8.240 nan 0.000 0.540 316 N N 0.882 119.481 118.700 -0.168 0.000 2.515 316 N HA 0.092 4.831 4.740 -0.002 0.000 0.185 316 N C 0.299 175.712 175.510 -0.162 0.000 1.109 316 N CA 0.022 52.976 53.050 -0.161 0.000 0.903 316 N CB 0.061 38.456 38.487 -0.154 0.000 0.969 316 N HN 0.522 nan 8.380 nan 0.000 0.450 317 L N 0.079 121.208 121.223 -0.157 0.000 2.455 317 L HA 0.506 4.845 4.340 -0.002 0.000 0.264 317 L C -1.548 175.226 176.870 -0.159 0.000 0.968 317 L CA -0.777 53.976 54.840 -0.146 0.000 0.827 317 L CB 2.472 44.462 42.059 -0.115 0.000 1.317 317 L HN -0.267 nan 8.230 nan 0.000 0.407 318 V N 2.137 121.945 119.914 -0.176 0.000 2.513 318 V HA 0.705 4.823 4.120 -0.002 0.000 0.299 318 V C -0.215 175.702 176.094 -0.296 0.000 1.035 318 V CA -0.316 61.854 62.300 -0.218 0.000 0.889 318 V CB 1.911 33.604 31.823 -0.217 0.000 0.988 318 V HN 0.838 nan 8.190 nan 0.000 0.440 319 T N 1.198 115.495 114.554 -0.428 0.000 2.841 319 T HA 0.900 5.249 4.350 -0.002 0.000 0.285 319 T C -0.578 173.622 174.700 -0.833 0.000 0.991 319 T CA -0.502 61.105 62.100 -0.822 0.000 0.966 319 T CB 1.799 69.982 68.868 -1.142 0.000 0.962 319 T HN 1.267 nan 8.240 nan 0.000 0.438 320 A N 2.683 125.040 122.820 -0.772 0.000 2.574 320 A HA 0.752 5.071 4.320 -0.002 0.000 0.297 320 A C -1.227 176.215 177.584 -0.236 0.000 1.062 320 A CA -1.060 50.724 52.037 -0.421 0.000 0.686 320 A CB 1.089 19.988 19.000 -0.167 0.000 1.285 320 A HN 0.757 nan 8.150 nan 0.000 0.403 321 F N 0.880 120.782 119.950 -0.081 0.000 2.375 321 F HA 0.666 5.191 4.527 -0.002 0.000 0.333 321 F C 0.960 176.576 175.800 -0.307 0.000 1.104 321 F CA 1.046 58.853 58.000 -0.322 0.000 1.149 321 F CB 1.776 40.105 39.000 -1.118 0.000 1.190 321 F HN 0.959 nan 8.300 nan 0.000 0.533 322 A N 2.765 125.667 122.820 0.136 0.000 2.506 322 A HA 0.889 5.208 4.320 -0.002 0.000 0.305 322 A C -1.234 176.597 177.584 0.411 0.000 1.166 322 A CA -1.043 51.197 52.037 0.338 0.000 0.638 322 A CB 1.692 20.845 19.000 0.255 0.000 1.336 322 A HN 0.706 nan 8.150 nan 0.000 0.493 323 R N -1.040 119.652 120.500 0.320 0.000 2.698 323 R HA 0.649 4.988 4.340 -0.002 0.000 0.275 323 R C -1.987 174.363 176.300 0.084 0.000 1.001 323 R CA -0.728 55.494 56.100 0.204 0.000 0.896 323 R CB 2.490 32.909 30.300 0.200 0.000 1.218 323 R HN 0.432 nan 8.270 nan 0.000 0.462 324 V N 2.370 122.287 119.914 0.005 0.000 2.409 324 V HA 0.235 4.354 4.120 -0.002 0.000 0.290 324 V C 0.006 176.034 176.094 -0.110 0.000 1.017 324 V CA -0.768 61.509 62.300 -0.038 0.000 0.841 324 V CB 1.203 33.024 31.823 -0.003 0.000 1.003 324 V HN 0.958 nan 8.190 nan 0.000 0.426 325 N N 3.883 122.514 118.700 -0.115 0.000 2.754 325 N HA -0.230 4.509 4.740 -0.002 0.000 0.248 325 N C 1.126 176.523 175.510 -0.187 0.000 1.093 325 N CA 0.524 53.507 53.050 -0.111 0.000 0.699 325 N CB -0.784 37.659 38.487 -0.073 0.000 1.016 325 N HN 1.378 nan 8.380 nan 0.000 0.552 326 G N 0.030 108.743 108.800 -0.145 0.000 2.205 326 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.261 326 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.261 326 G C 0.100 174.733 174.900 -0.445 0.000 0.980 326 G CA 0.625 45.634 45.100 -0.152 0.000 0.632 326 G HN 0.571 nan 8.290 nan 0.000 0.533 327 R N 1.129 121.239 120.500 -0.649 0.000 2.308 327 R HA 0.522 4.861 4.340 -0.002 0.000 0.305 327 R C 0.151 176.405 176.300 -0.076 0.000 1.053 327 R CA -0.086 55.651 56.100 -0.604 0.000 0.957 327 R CB 0.405 30.353 30.300 -0.586 0.000 1.022 327 R HN 0.160 nan 8.270 nan 0.000 0.461 328 S N 2.675 118.432 115.700 0.094 0.000 2.549 328 S HA 0.211 4.679 4.470 -0.002 0.000 0.283 328 S C -0.222 174.523 174.600 0.243 0.000 1.320 328 S CA -0.470 57.897 58.200 0.278 0.000 1.058 328 S CB 0.906 64.303 63.200 0.328 0.000 0.882 328 S HN 0.482 nan 8.310 nan 0.000 0.498 329 V N 0.223 120.311 119.914 0.291 0.000 3.159 329 V HA 1.011 5.130 4.120 -0.002 0.000 0.308 329 V C -0.066 176.219 176.094 0.319 0.000 1.190 329 V CA -1.033 61.417 62.300 0.250 0.000 1.037 329 V CB 1.737 33.667 31.823 0.179 0.000 1.060 329 V HN 0.840 nan 8.190 nan 0.000 0.437 330 G N 1.564 110.528 108.800 0.274 0.000 2.416 330 G HA2 0.741 4.700 3.960 -0.002 0.000 0.324 330 G HA3 0.741 4.700 3.960 -0.002 0.000 0.324 330 G C -1.057 174.060 174.900 0.362 0.000 1.194 330 G CA -0.750 44.564 45.100 0.358 0.000 0.922 330 G HN 0.814 nan 8.290 nan 0.000 0.467 331 I N 1.792 122.534 120.570 0.286 0.000 2.404 331 I HA 0.339 4.508 4.170 -0.002 0.000 0.293 331 I C -0.542 175.586 176.117 0.018 0.000 0.992 331 I CA -0.995 60.372 61.300 0.111 0.000 1.149 331 I CB 2.345 40.343 38.000 -0.005 0.000 1.315 331 I HN 0.046 nan 8.210 nan 0.000 0.446 332 V N 5.640 125.595 119.914 0.070 0.000 2.378 332 V HA 0.760 4.879 4.120 -0.002 0.000 0.288 332 V C -0.066 176.017 176.094 -0.019 0.000 1.016 332 V CA -0.406 61.914 62.300 0.033 0.000 0.840 332 V CB 1.331 33.286 31.823 0.219 0.000 0.994 332 V HN 0.831 nan 8.190 nan 0.000 0.431 333 A N 4.106 126.873 122.820 -0.089 0.000 2.422 333 A HA 0.719 5.038 4.320 -0.002 0.000 0.302 333 A C -0.499 177.011 177.584 -0.123 0.000 1.041 333 A CA -0.828 51.147 52.037 -0.103 0.000 0.708 333 A CB 1.045 19.969 19.000 -0.126 0.000 1.257 333 A HN 0.820 nan 8.150 nan 0.000 0.414 334 N N 1.106 119.732 118.700 -0.123 0.000 2.513 334 N HA 0.374 5.113 4.740 -0.002 0.000 0.268 334 N C -0.312 175.078 175.510 -0.201 0.000 1.180 334 N CA -0.006 52.953 53.050 -0.151 0.000 0.948 334 N CB 0.680 39.080 38.487 -0.145 0.000 1.083 334 N HN 0.613 nan 8.380 nan 0.000 0.455 335 Q N 3.101 122.769 119.800 -0.219 0.000 2.509 335 Q HA 0.323 4.662 4.340 -0.002 0.000 0.236 335 Q C -2.244 173.573 176.000 -0.306 0.000 1.073 335 Q CA -2.182 53.459 55.803 -0.271 0.000 0.867 335 Q CB 1.317 29.930 28.738 -0.209 0.000 1.181 335 Q HN 0.367 nan 8.270 nan 0.000 0.526 336 P HA -0.152 nan 4.420 nan 0.000 0.219 336 P C 0.508 177.634 177.300 -0.289 0.000 1.146 336 P CA 1.265 64.136 63.100 -0.383 0.000 0.808 336 P CB 0.282 31.648 31.700 -0.558 0.000 0.779 337 S N -2.257 113.259 115.700 -0.306 0.000 2.607 337 S HA 0.080 4.549 4.470 -0.002 0.000 0.224 337 S C 0.573 175.089 174.600 -0.140 0.000 0.969 337 S CA 0.013 58.102 58.200 -0.184 0.000 0.927 337 S CB -0.719 62.388 63.200 -0.155 0.000 0.772 337 S HN -0.121 nan 8.310 nan 0.000 0.533 338 V N 2.097 121.917 119.914 -0.156 0.000 2.482 338 V HA 0.394 4.513 4.120 -0.002 0.000 0.295 338 V C 0.082 176.099 176.094 -0.128 0.000 1.026 338 V CA -0.897 61.326 62.300 -0.128 0.000 0.856 338 V CB 0.970 32.715 31.823 -0.130 0.000 1.001 338 V HN 0.509 nan 8.190 nan 0.000 0.424 339 M N 2.802 122.339 119.600 -0.106 0.000 2.503 339 M HA -0.272 4.207 4.480 -0.002 0.000 0.199 339 M C 0.906 177.140 176.300 -0.109 0.000 0.466 339 M CA 0.940 56.180 55.300 -0.099 0.000 0.510 339 M CB -1.933 30.606 32.600 -0.102 0.000 1.858 339 M HN 0.868 nan 8.290 nan 0.000 0.799 340 S N -2.327 113.303 115.700 -0.116 0.000 3.270 340 S HA -0.161 4.308 4.470 -0.002 0.000 0.293 340 S C 1.191 175.695 174.600 -0.159 0.000 1.278 340 S CA 1.440 59.564 58.200 -0.127 0.000 1.038 340 S CB -1.743 61.391 63.200 -0.110 0.000 1.218 340 S HN 1.823 nan 8.310 nan 0.000 0.659 341 G N -0.865 107.833 108.800 -0.170 0.000 2.148 341 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.254 341 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.254 341 G C 0.323 175.113 174.900 -0.183 0.000 0.981 341 G CA 0.064 45.051 45.100 -0.189 0.000 0.670 341 G HN 1.004 nan 8.290 nan 0.000 0.528 342 C N 0.571 119.773 119.300 -0.165 0.000 2.676 342 C HA 0.510 4.969 4.460 -0.002 0.000 0.416 342 C C 1.418 176.300 174.990 -0.179 0.000 1.299 342 C CA -0.374 58.542 59.018 -0.171 0.000 2.048 342 C CB -0.115 27.557 27.740 -0.114 0.000 2.713 342 C HN 0.487 nan 8.230 nan 0.000 0.624 343 L N 4.163 125.227 121.223 -0.266 0.000 2.375 343 L HA 0.471 4.809 4.340 -0.002 0.000 0.271 343 L C 0.228 177.098 176.870 -0.000 0.000 1.107 343 L CA 0.222 54.934 54.840 -0.213 0.000 0.806 343 L CB 0.863 42.637 42.059 -0.475 0.000 1.146 343 L HN 0.799 nan 8.230 nan 0.000 0.447 344 D N 1.161 121.604 120.400 0.073 0.000 2.812 344 D HA 0.238 4.877 4.640 -0.002 0.000 0.318 344 D C 0.888 177.243 176.300 0.091 0.000 1.234 344 D CA -0.642 53.423 54.000 0.108 0.000 0.989 344 D CB 0.769 41.567 40.800 -0.003 0.000 1.442 344 D HN 0.293 nan 8.370 nan 0.000 0.537 345 I N 0.037 120.612 120.570 0.008 0.000 2.127 345 I HA -0.290 3.878 4.170 -0.002 0.000 0.241 345 I C 1.782 177.875 176.117 -0.040 0.000 1.075 345 I CA 1.429 62.685 61.300 -0.073 0.000 1.334 345 I CB -0.507 37.348 38.000 -0.242 0.000 1.040 345 I HN 0.295 nan 8.210 nan 0.000 0.405 346 N N 1.055 119.710 118.700 -0.075 0.000 2.166 346 N HA -0.112 4.627 4.740 -0.002 0.000 0.186 346 N C 1.786 177.260 175.510 -0.059 0.000 1.019 346 N CA 1.558 54.565 53.050 -0.072 0.000 0.856 346 N CB -0.426 37.872 38.487 -0.315 0.000 0.993 346 N HN 0.376 nan 8.380 nan 0.000 0.426 347 A N 0.108 122.879 122.820 -0.082 0.000 2.014 347 A HA 0.023 4.341 4.320 -0.002 0.000 0.218 347 A C 2.410 180.028 177.584 0.057 0.000 1.163 347 A CA 1.159 53.167 52.037 -0.048 0.000 0.652 347 A CB -0.443 18.512 19.000 -0.076 0.000 0.808 347 A HN 0.208 nan 8.150 nan 0.000 0.449 348 S N 0.258 116.026 115.700 0.114 0.000 2.368 348 S HA -0.138 4.331 4.470 -0.002 0.000 0.224 348 S C 1.606 176.315 174.600 0.183 0.000 1.029 348 S CA 1.381 59.686 58.200 0.176 0.000 0.988 348 S CB -0.348 62.986 63.200 0.224 0.000 0.838 348 S HN 0.592 nan 8.310 nan 0.000 0.462 349 D N 1.091 121.614 120.400 0.204 0.000 2.097 349 D HA -0.091 4.548 4.640 -0.002 0.000 0.195 349 D C 1.926 178.343 176.300 0.195 0.000 0.989 349 D CA 0.997 55.133 54.000 0.227 0.000 0.827 349 D CB -0.255 40.703 40.800 0.264 0.000 0.966 349 D HN 0.370 nan 8.370 nan 0.000 0.456 350 K N 0.626 121.139 120.400 0.188 0.000 2.057 350 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 350 K C 1.959 178.635 176.600 0.127 0.000 1.049 350 K CA 1.417 57.797 56.287 0.153 0.000 0.931 350 K CB -0.021 32.556 32.500 0.129 0.000 0.714 350 K HN 0.027 nan 8.250 nan 0.000 0.440 351 A N 0.954 123.843 122.820 0.116 0.000 1.872 351 A HA 0.003 4.322 4.320 -0.002 0.000 0.214 351 A C 2.347 180.021 177.584 0.150 0.000 1.187 351 A CA 1.559 53.673 52.037 0.129 0.000 0.614 351 A CB -0.818 18.254 19.000 0.121 0.000 0.826 351 A HN 0.478 nan 8.150 nan 0.000 0.442 352 A N -0.100 122.813 122.820 0.155 0.000 1.883 352 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 352 A C 2.064 179.759 177.584 0.186 0.000 1.186 352 A CA 1.977 54.124 52.037 0.183 0.000 0.624 352 A CB -0.676 18.502 19.000 0.297 0.000 0.822 352 A HN 0.676 nan 8.150 nan 0.000 0.444 353 E N -1.507 118.803 120.200 0.183 0.000 2.058 353 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 353 E C 1.817 178.538 176.600 0.201 0.000 0.997 353 E CA 1.464 57.948 56.400 0.140 0.000 0.801 353 E CB -0.276 29.504 29.700 0.134 0.000 0.746 353 E HN 0.570 nan 8.360 nan 0.000 0.450 354 F N 0.930 120.927 119.950 0.078 0.000 2.075 354 F HA -0.198 4.327 4.527 -0.002 0.000 0.297 354 F C 2.171 178.045 175.800 0.123 0.000 1.113 354 F CA 1.349 59.408 58.000 0.099 0.000 1.218 354 F CB -0.554 38.453 39.000 0.011 0.000 0.984 354 F HN -0.122 nan 8.300 nan 0.000 0.472 355 V N 0.623 120.583 119.914 0.077 0.000 2.332 355 V HA -0.368 3.750 4.120 -0.002 0.000 0.248 355 V C 2.203 178.248 176.094 -0.082 0.000 1.055 355 V CA 2.341 64.566 62.300 -0.125 0.000 1.038 355 V CB -0.967 30.619 31.823 -0.396 0.000 0.651 355 V HN 0.380 nan 8.190 nan 0.000 0.450 356 N N -0.433 118.266 118.700 -0.000 0.000 2.120 356 N HA -0.182 4.556 4.740 -0.002 0.000 0.188 356 N C 1.624 177.128 175.510 -0.009 0.000 1.024 356 N CA 1.637 54.688 53.050 0.001 0.000 0.852 356 N CB -0.336 38.138 38.487 -0.022 0.000 1.003 356 N HN 0.492 nan 8.380 nan 0.000 0.424 357 F N 0.544 120.458 119.950 -0.060 0.000 2.102 357 F HA -0.188 4.337 4.527 -0.002 0.000 0.298 357 F C 2.274 178.127 175.800 0.089 0.000 1.105 357 F CA 1.180 59.198 58.000 0.030 0.000 1.239 357 F CB -0.610 38.421 39.000 0.052 0.000 0.991 357 F HN 0.089 nan 8.300 nan 0.000 0.474 358 C N 0.455 119.781 119.300 0.044 0.000 2.413 358 C HA -0.208 4.251 4.460 -0.002 0.000 0.276 358 C C 2.562 177.507 174.990 -0.075 0.000 1.236 358 C CA 1.658 60.673 59.018 -0.006 0.000 1.735 358 C CB -1.271 26.400 27.740 -0.114 0.000 2.031 358 C HN 0.647 nan 8.230 nan 0.000 0.474 359 D N 0.550 120.894 120.400 -0.092 0.000 2.123 359 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 359 D C 2.183 178.373 176.300 -0.183 0.000 0.992 359 D CA 1.714 55.659 54.000 -0.092 0.000 0.833 359 D CB -0.097 40.663 40.800 -0.066 0.000 0.954 359 D HN 0.335 nan 8.370 nan 0.000 0.455 360 S N -1.250 114.263 115.700 -0.313 0.000 2.400 360 S HA -0.092 4.377 4.470 -0.002 0.000 0.232 360 S C 0.988 175.104 174.600 -0.806 0.000 1.025 360 S CA 0.673 58.538 58.200 -0.558 0.000 0.993 360 S CB -0.257 62.513 63.200 -0.717 0.000 0.808 360 S HN 0.339 nan 8.310 nan 0.000 0.478 361 F N 1.531 121.289 119.950 -0.320 0.000 2.708 361 F HA 0.351 4.877 4.527 -0.002 0.000 0.300 361 F C 0.458 176.203 175.800 -0.092 0.000 1.118 361 F CA -0.558 57.304 58.000 -0.230 0.000 1.307 361 F CB -0.088 38.699 39.000 -0.354 0.000 0.986 361 F HN 0.009 nan 8.300 nan 0.000 0.522 362 N N 0.952 119.663 118.700 0.018 0.000 2.725 362 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 362 N C -0.404 175.175 175.510 0.115 0.000 1.103 362 N CA 0.640 53.728 53.050 0.063 0.000 0.707 362 N CB -1.773 36.760 38.487 0.078 0.000 1.043 362 N HN 0.373 nan 8.380 nan 0.000 0.553 363 I N 1.121 121.764 120.570 0.122 0.000 2.304 363 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 363 I C -1.963 174.234 176.117 0.134 0.000 1.018 363 I CA -1.808 59.592 61.300 0.167 0.000 1.260 363 I CB 1.162 39.306 38.000 0.239 0.000 1.390 363 I HN -0.290 nan 8.210 nan 0.000 0.475 364 P HA 0.137 nan 4.420 nan 0.000 0.268 364 P C -0.927 176.454 177.300 0.135 0.000 1.208 364 P CA -0.020 63.155 63.100 0.126 0.000 0.777 364 P CB 0.565 32.343 31.700 0.129 0.000 0.875 365 L N 1.996 123.299 121.223 0.134 0.000 2.333 365 L HA 0.453 4.792 4.340 -0.002 0.000 0.280 365 L C -0.642 176.322 176.870 0.157 0.000 1.004 365 L CA -0.830 54.115 54.840 0.175 0.000 0.820 365 L CB 1.799 44.000 42.059 0.237 0.000 1.247 365 L HN 0.041 nan 8.230 nan 0.000 0.416 366 V N 3.428 123.436 119.914 0.158 0.000 2.409 366 V HA 0.417 4.536 4.120 -0.002 0.000 0.291 366 V C -0.492 175.657 176.094 0.092 0.000 1.020 366 V CA -0.767 61.597 62.300 0.107 0.000 0.848 366 V CB 1.581 33.461 31.823 0.095 0.000 0.990 366 V HN 0.680 nan 8.190 nan 0.000 0.430 367 Q N 5.433 125.259 119.800 0.044 0.000 2.306 367 Q HA 0.700 5.038 4.340 -0.002 0.000 0.265 367 Q C -1.187 174.790 176.000 -0.038 0.000 1.022 367 Q CA -0.788 55.024 55.803 0.014 0.000 0.853 367 Q CB 2.729 31.461 28.738 -0.010 0.000 1.327 367 Q HN 0.636 nan 8.270 nan 0.000 0.449 368 L N 1.705 122.889 121.223 -0.064 0.000 2.294 368 L HA 0.511 4.850 4.340 -0.002 0.000 0.283 368 L C -0.589 176.212 176.870 -0.116 0.000 1.015 368 L CA -1.148 53.617 54.840 -0.125 0.000 0.831 368 L CB 1.752 43.727 42.059 -0.140 0.000 1.217 368 L HN 0.319 nan 8.230 nan 0.000 0.420 369 V N 1.611 121.451 119.914 -0.123 0.000 2.427 369 V HA 0.440 4.559 4.120 -0.002 0.000 0.286 369 V C -0.404 175.635 176.094 -0.091 0.000 1.034 369 V CA -0.280 61.972 62.300 -0.081 0.000 0.893 369 V CB 1.675 33.490 31.823 -0.013 0.000 0.982 369 V HN 0.686 nan 8.190 nan 0.000 0.452 370 D N 3.320 123.673 120.400 -0.079 0.000 2.826 370 D HA 0.199 4.838 4.640 -0.002 0.000 0.239 370 D C -1.526 174.704 176.300 -0.116 0.000 1.329 370 D CA 0.010 53.965 54.000 -0.074 0.000 0.854 370 D CB 1.500 42.287 40.800 -0.021 0.000 1.494 370 D HN 0.388 nan 8.370 nan 0.000 0.540 371 V N 3.725 123.567 119.914 -0.121 0.000 2.588 371 V HA 0.634 4.752 4.120 -0.002 0.000 0.304 371 V C -2.001 173.959 176.094 -0.223 0.000 1.042 371 V CA -2.040 60.160 62.300 -0.167 0.000 0.877 371 V CB 2.672 34.400 31.823 -0.158 0.000 0.996 371 V HN 0.137 nan 8.190 nan 0.000 0.425 372 P HA 0.341 nan 4.420 nan 0.000 0.251 372 P C 0.502 177.675 177.300 -0.212 0.000 1.223 372 P CA 1.097 63.923 63.100 -0.456 0.000 0.796 372 P CB 0.695 32.165 31.700 -0.383 0.000 1.068 373 G N -0.407 108.297 108.800 -0.160 0.000 2.325 373 G HA2 0.095 4.054 3.960 -0.002 0.000 0.285 373 G HA3 0.095 4.054 3.960 -0.002 0.000 0.285 373 G C -1.637 173.125 174.900 -0.231 0.000 1.303 373 G CA -0.988 44.056 45.100 -0.093 0.000 0.970 373 G HN -0.055 nan 8.290 nan 0.000 0.490 374 F N -0.067 119.893 119.950 0.017 0.000 2.375 374 F HA 0.587 5.112 4.527 -0.002 0.000 0.333 374 F C 0.962 176.753 175.800 -0.016 0.000 1.104 374 F CA -0.477 57.523 58.000 -0.000 0.000 1.149 374 F CB 1.454 40.460 39.000 0.010 0.000 1.190 374 F HN 0.420 nan 8.300 nan 0.000 0.533 375 L N 5.638 126.937 121.223 0.128 0.000 2.615 375 L HA 0.205 4.544 4.340 -0.002 0.000 0.271 375 L C -2.383 174.519 176.870 0.053 0.000 1.183 375 L CA -1.205 53.664 54.840 0.048 0.000 0.933 375 L CB -0.455 41.612 42.059 0.013 0.000 1.199 375 L HN 0.299 nan 8.230 nan 0.000 0.487 376 P HA 0.561 nan 4.420 nan 0.000 0.275 376 P C -0.676 176.615 177.300 -0.016 0.000 1.228 376 P CA -0.242 62.866 63.100 0.013 0.000 0.786 376 P CB 1.163 32.867 31.700 0.007 0.000 0.927 377 G N 0.184 108.963 108.800 -0.035 0.000 2.308 377 G HA2 0.109 4.067 3.960 -0.002 0.000 0.288 377 G HA3 0.109 4.067 3.960 -0.002 0.000 0.288 377 G C 0.294 175.127 174.900 -0.112 0.000 1.722 377 G CA -0.735 44.325 45.100 -0.067 0.000 0.924 377 G HN 0.237 nan 8.290 nan 0.000 0.732 378 V N 1.516 121.320 119.914 -0.184 0.000 2.332 378 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 378 V C 2.832 178.709 176.094 -0.361 0.000 1.055 378 V CA 2.303 64.385 62.300 -0.364 0.000 1.038 378 V CB -0.312 31.216 31.823 -0.490 0.000 0.651 378 V HN 0.696 nan 8.190 nan 0.000 0.450 379 Q N -0.496 119.183 119.800 -0.201 0.000 2.291 379 Q HA -0.160 4.179 4.340 -0.002 0.000 0.206 379 Q C 2.263 178.255 176.000 -0.014 0.000 0.976 379 Q CA 1.148 56.909 55.803 -0.070 0.000 0.875 379 Q CB -0.341 28.372 28.738 -0.041 0.000 0.927 379 Q HN 0.637 nan 8.270 nan 0.000 0.450 380 Q N 0.163 119.941 119.800 -0.037 0.000 2.083 380 Q HA -0.092 4.247 4.340 -0.002 0.000 0.198 380 Q C 1.823 177.834 176.000 0.018 0.000 0.969 380 Q CA 0.813 56.607 55.803 -0.014 0.000 0.838 380 Q CB 0.163 28.895 28.738 -0.010 0.000 0.900 380 Q HN 0.417 nan 8.270 nan 0.000 0.436 381 E N 0.096 120.311 120.200 0.024 0.000 2.047 381 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 381 E C 1.990 178.722 176.600 0.220 0.000 0.987 381 E CA 0.893 57.347 56.400 0.090 0.000 0.799 381 E CB -0.350 29.403 29.700 0.088 0.000 0.752 381 E HN 0.371 nan 8.360 nan 0.000 0.449 382 Y N 0.731 121.023 120.300 -0.014 0.000 2.333 382 Y HA -0.037 4.512 4.550 -0.002 0.000 0.290 382 Y C 2.384 178.281 175.900 -0.005 0.000 1.144 382 Y CA 1.018 59.113 58.100 -0.009 0.000 1.228 382 Y CB -0.893 37.561 38.460 -0.010 0.000 0.985 382 Y HN 0.063 nan 8.280 nan 0.000 0.542 383 G N -1.350 107.536 108.800 0.143 0.000 3.088 383 G HA2 0.308 4.266 3.960 -0.002 0.000 0.212 383 G HA3 0.308 4.266 3.960 -0.002 0.000 0.212 383 G C 1.110 176.047 174.900 0.061 0.000 1.173 383 G CA 0.282 45.416 45.100 0.057 0.000 0.779 383 G HN 0.545 nan 8.290 nan 0.000 0.540 384 G N 0.236 109.094 108.800 0.096 0.000 2.248 384 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.263 384 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.263 384 G C 0.906 175.896 174.900 0.150 0.000 1.082 384 G CA 0.244 45.427 45.100 0.139 0.000 0.863 384 G HN 0.558 nan 8.290 nan 0.000 0.495 385 I N -0.052 120.544 120.570 0.042 0.000 2.423 385 I HA -0.065 4.104 4.170 -0.002 0.000 0.254 385 I C 2.398 178.474 176.117 -0.069 0.000 1.151 385 I CA 1.494 62.786 61.300 -0.014 0.000 1.421 385 I CB -0.207 37.753 38.000 -0.066 0.000 1.079 385 I HN 0.526 nan 8.210 nan 0.000 0.431 386 I N 1.037 121.570 120.570 -0.062 0.000 2.179 386 I HA -0.316 3.853 4.170 -0.002 0.000 0.242 386 I C 2.678 178.749 176.117 -0.077 0.000 1.088 386 I CA 1.873 63.114 61.300 -0.099 0.000 1.357 386 I CB -0.510 37.450 38.000 -0.067 0.000 1.051 386 I HN 0.321 nan 8.210 nan 0.000 0.409 387 R N -0.092 120.388 120.500 -0.034 0.000 2.119 387 R HA -0.090 4.248 4.340 -0.002 0.000 0.222 387 R C 2.020 178.254 176.300 -0.111 0.000 1.088 387 R CA 1.240 57.287 56.100 -0.088 0.000 0.984 387 R CB -0.744 29.491 30.300 -0.108 0.000 0.884 387 R HN 0.358 nan 8.270 nan 0.000 0.447 388 H N 0.735 119.770 119.070 -0.058 0.000 2.363 388 H HA 0.089 4.644 4.556 -0.002 0.000 0.301 388 H C 2.275 177.592 175.328 -0.018 0.000 1.074 388 H CA 1.866 57.901 56.048 -0.022 0.000 1.354 388 H CB -0.255 29.517 29.762 0.015 0.000 1.397 388 H HN 0.461 nan 8.280 nan 0.000 0.516 389 G N 0.085 108.924 108.800 0.064 0.000 2.422 389 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 389 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 389 G C 1.869 176.778 174.900 0.015 0.000 1.140 389 G CA 0.695 45.812 45.100 0.030 0.000 0.775 389 G HN 0.507 nan 8.290 nan 0.000 0.545 390 A N 0.881 123.665 122.820 -0.059 0.000 2.019 390 A HA -0.009 4.310 4.320 -0.002 0.000 0.219 390 A C 2.256 179.780 177.584 -0.101 0.000 1.164 390 A CA 1.831 53.826 52.037 -0.070 0.000 0.644 390 A CB -0.312 18.622 19.000 -0.109 0.000 0.805 390 A HN 0.409 nan 8.150 nan 0.000 0.449 391 K N -0.836 119.466 120.400 -0.164 0.000 2.103 391 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 391 K C 1.975 178.556 176.600 -0.032 0.000 1.048 391 K CA 1.742 57.851 56.287 -0.297 0.000 0.930 391 K CB -0.292 32.117 32.500 -0.151 0.000 0.716 391 K HN 0.537 nan 8.250 nan 0.000 0.444 392 M N 0.480 120.132 119.600 0.088 0.000 2.132 392 M HA -0.124 4.355 4.480 -0.002 0.000 0.263 392 M C 2.093 178.522 176.300 0.215 0.000 1.065 392 M CA 1.439 56.840 55.300 0.168 0.000 1.122 392 M CB -0.228 32.518 32.600 0.242 0.000 1.365 392 M HN 0.098 nan 8.290 nan 0.000 0.411 393 L N -1.492 119.829 121.223 0.164 0.000 2.093 393 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 393 L C 2.521 179.457 176.870 0.110 0.000 1.085 393 L CA 1.375 56.297 54.840 0.137 0.000 0.755 393 L CB -0.783 41.322 42.059 0.077 0.000 0.904 393 L HN 0.248 nan 8.230 nan 0.000 0.435 394 Y N 0.634 120.904 120.300 -0.050 0.000 2.133 394 Y HA -0.275 4.274 4.550 -0.002 0.000 0.287 394 Y C 2.581 178.495 175.900 0.023 0.000 1.134 394 Y CA 1.533 59.588 58.100 -0.075 0.000 1.133 394 Y CB -0.229 38.061 38.460 -0.284 0.000 0.987 394 Y HN 0.088 nan 8.280 nan 0.000 0.502 395 A N -0.241 122.775 122.820 0.327 0.000 1.892 395 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 395 A C 2.092 179.701 177.584 0.041 0.000 1.188 395 A CA 2.110 54.299 52.037 0.253 0.000 0.631 395 A CB -1.631 17.472 19.000 0.173 0.000 0.822 395 A HN 0.722 nan 8.150 nan 0.000 0.447 396 Y N 0.134 120.478 120.300 0.073 0.000 2.242 396 Y HA -0.143 4.405 4.550 -0.002 0.000 0.291 396 Y C 3.046 178.920 175.900 -0.044 0.000 1.137 396 Y CA 1.237 59.346 58.100 0.014 0.000 1.181 396 Y CB -0.056 38.406 38.460 0.003 0.000 0.989 396 Y HN 0.293 nan 8.280 nan 0.000 0.527 397 S N -0.361 115.381 115.700 0.070 0.000 2.402 397 S HA -0.208 4.261 4.470 -0.002 0.000 0.229 397 S C 1.842 176.376 174.600 -0.111 0.000 1.021 397 S CA 1.412 59.583 58.200 -0.048 0.000 0.974 397 S CB -0.184 62.949 63.200 -0.112 0.000 0.800 397 S HN 0.531 nan 8.310 nan 0.000 0.484 398 E N 1.137 121.237 120.200 -0.166 0.000 2.250 398 E HA 0.171 4.520 4.350 -0.002 0.000 0.192 398 E C 0.667 177.234 176.600 -0.055 0.000 0.986 398 E CA 0.127 56.427 56.400 -0.166 0.000 0.849 398 E CB -0.009 29.540 29.700 -0.251 0.000 0.797 398 E HN 0.418 nan 8.360 nan 0.000 0.482 399 A N 0.889 123.703 122.820 -0.010 0.000 2.511 399 A HA 0.070 4.388 4.320 -0.002 0.000 0.242 399 A C 0.925 178.515 177.584 0.011 0.000 1.069 399 A CA 0.678 52.721 52.037 0.011 0.000 0.763 399 A CB 0.269 19.296 19.000 0.046 0.000 1.001 399 A HN 0.374 nan 8.150 nan 0.000 0.498 400 T N -0.332 114.224 114.554 0.004 0.000 3.044 400 T HA 0.305 4.653 4.350 -0.002 0.000 0.260 400 T C 0.612 175.327 174.700 0.024 0.000 1.019 400 T CA 0.469 62.574 62.100 0.009 0.000 0.921 400 T CB -1.192 67.676 68.868 0.000 0.000 1.053 400 T HN 1.133 nan 8.240 nan 0.000 0.533 401 V N -0.556 119.375 119.914 0.030 0.000 3.376 401 V HA 0.453 4.572 4.120 -0.002 0.000 0.303 401 V C -2.745 173.380 176.094 0.052 0.000 1.100 401 V CA -2.348 59.982 62.300 0.050 0.000 1.126 401 V CB -0.347 31.509 31.823 0.055 0.000 1.085 401 V HN -0.027 nan 8.190 nan 0.000 0.480 402 P HA 0.270 nan 4.420 nan 0.000 0.268 402 P C -0.913 176.395 177.300 0.014 0.000 1.205 402 P CA 0.181 63.301 63.100 0.033 0.000 0.771 402 P CB 0.219 31.983 31.700 0.107 0.000 0.858 403 K N 3.440 123.803 120.400 -0.061 0.000 2.535 403 K HA 0.482 4.801 4.320 -0.002 0.000 0.253 403 K C -0.864 175.677 176.600 -0.098 0.000 0.953 403 K CA -0.517 55.751 56.287 -0.032 0.000 0.863 403 K CB 1.439 33.923 32.500 -0.026 0.000 1.111 403 K HN 0.321 nan 8.250 nan 0.000 0.431 404 I N 2.564 123.113 120.570 -0.035 0.000 2.389 404 I HA 0.308 4.476 4.170 -0.002 0.000 0.288 404 I C -0.145 175.963 176.117 -0.014 0.000 0.999 404 I CA -0.532 60.752 61.300 -0.026 0.000 1.129 404 I CB 1.584 39.622 38.000 0.063 0.000 1.288 404 I HN 0.476 nan 8.210 nan 0.000 0.444 405 T N 5.556 120.081 114.554 -0.049 0.000 2.824 405 T HA 0.606 4.955 4.350 -0.002 0.000 0.282 405 T C -0.249 174.457 174.700 0.010 0.000 0.993 405 T CA -0.464 61.608 62.100 -0.046 0.000 0.967 405 T CB 2.380 71.184 68.868 -0.108 0.000 0.960 405 T HN 0.242 nan 8.240 nan 0.000 0.441 406 V N 3.719 123.631 119.914 -0.002 0.000 2.407 406 V HA 0.364 4.483 4.120 -0.002 0.000 0.291 406 V C -0.096 175.919 176.094 -0.132 0.000 1.018 406 V CA -0.846 61.445 62.300 -0.015 0.000 0.842 406 V CB 1.775 33.564 31.823 -0.057 0.000 0.996 406 V HN 0.716 nan 8.190 nan 0.000 0.426 407 V N 6.818 126.678 119.914 -0.091 0.000 2.389 407 V HA 0.225 4.344 4.120 -0.002 0.000 0.264 407 V C 1.090 177.043 176.094 -0.235 0.000 1.049 407 V CA 0.077 62.309 62.300 -0.114 0.000 0.932 407 V CB 0.961 32.759 31.823 -0.041 0.000 1.011 407 V HN 0.756 nan 8.190 nan 0.000 0.475 408 L N 3.582 124.595 121.223 -0.350 0.000 2.049 408 L HA 0.100 4.439 4.340 -0.002 0.000 0.203 408 L C 1.988 178.795 176.870 -0.105 0.000 1.074 408 L CA 1.384 55.934 54.840 -0.483 0.000 0.749 408 L CB -0.132 41.612 42.059 -0.525 0.000 0.907 408 L HN 0.630 nan 8.230 nan 0.000 0.439 409 R N -0.974 119.493 120.500 -0.055 0.000 2.890 409 R HA 0.256 4.595 4.340 -0.002 0.000 0.101 409 R C -0.406 175.894 176.300 0.001 0.000 1.054 409 R CA -0.584 55.525 56.100 0.015 0.000 0.858 409 R CB 0.589 30.920 30.300 0.051 0.000 0.757 409 R HN -0.150 nan 8.270 nan 0.000 0.370 410 K N 0.607 120.994 120.400 -0.021 0.000 2.270 410 K HA 0.428 4.747 4.320 -0.002 0.000 0.276 410 K C -1.158 175.429 176.600 -0.021 0.000 1.023 410 K CA 0.270 56.537 56.287 -0.033 0.000 0.955 410 K CB 1.604 33.957 32.500 -0.245 0.000 0.975 410 K HN 0.455 nan 8.250 nan 0.000 0.471 411 A N 3.759 126.631 122.820 0.087 0.000 3.007 411 A HA 0.277 4.596 4.320 -0.002 0.000 0.314 411 A C -1.678 175.999 177.584 0.156 0.000 1.153 411 A CA -0.673 51.361 52.037 -0.004 0.000 0.780 411 A CB 0.222 18.987 19.000 -0.392 0.000 1.258 411 A HN 0.514 nan 8.150 nan 0.000 0.460 412 Y N 1.048 121.319 120.300 -0.048 0.000 2.326 412 Y HA 0.531 5.080 4.550 -0.002 0.000 0.337 412 Y C 1.478 177.430 175.900 0.087 0.000 1.023 412 Y CA 0.266 58.368 58.100 0.002 0.000 1.143 412 Y CB 1.196 39.658 38.460 0.002 0.000 1.183 412 Y HN 1.126 nan 8.280 nan 0.000 0.485 413 G N 2.591 111.504 108.800 0.188 0.000 2.629 413 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.335 413 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.335 413 G C 1.485 176.528 174.900 0.238 0.000 1.347 413 G CA 0.671 45.883 45.100 0.187 0.000 0.979 413 G HN 1.111 nan 8.290 nan 0.000 0.534 414 G N -0.301 108.641 108.800 0.237 0.000 2.469 414 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.220 414 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.220 414 G C 2.287 177.395 174.900 0.346 0.000 1.136 414 G CA 2.685 47.955 45.100 0.283 0.000 0.759 414 G HN 1.922 nan 8.290 nan 0.000 0.562 415 S N -0.567 115.283 115.700 0.250 0.000 2.419 415 S HA -0.164 4.305 4.470 -0.002 0.000 0.233 415 S C 2.089 176.698 174.600 0.014 0.000 1.016 415 S CA 1.294 59.400 58.200 -0.156 0.000 0.974 415 S CB -0.591 62.311 63.200 -0.496 0.000 0.786 415 S HN 0.655 nan 8.310 nan 0.000 0.492 416 Y N 1.899 122.192 120.300 -0.012 0.000 2.286 416 Y HA 0.162 4.710 4.550 -0.002 0.000 0.293 416 Y C 1.938 177.822 175.900 -0.027 0.000 1.124 416 Y CA 0.922 59.009 58.100 -0.021 0.000 1.178 416 Y CB -0.183 38.284 38.460 0.011 0.000 1.010 416 Y HN 0.177 nan 8.280 nan 0.000 0.536 417 L N 0.394 121.481 121.223 -0.226 0.000 2.093 417 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 417 L C 2.840 179.616 176.870 -0.158 0.000 1.085 417 L CA 0.968 55.617 54.840 -0.318 0.000 0.755 417 L CB -0.870 41.106 42.059 -0.138 0.000 0.904 417 L HN 0.355 nan 8.230 nan 0.000 0.435 418 A N -0.583 122.240 122.820 0.005 0.000 2.070 418 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 418 A C 2.005 179.625 177.584 0.059 0.000 1.159 418 A CA 1.226 53.332 52.037 0.114 0.000 0.656 418 A CB -0.269 18.874 19.000 0.239 0.000 0.800 418 A HN 0.299 nan 8.150 nan 0.000 0.453 419 M N -1.519 118.026 119.600 -0.092 0.000 2.530 419 M HA 0.161 4.640 4.480 -0.002 0.000 0.231 419 M C 0.497 176.503 176.300 -0.490 0.000 1.180 419 M CA -0.316 54.877 55.300 -0.177 0.000 0.985 419 M CB -1.400 31.158 32.600 -0.071 0.000 1.623 419 M HN 0.556 nan 8.290 nan 0.000 0.475 420 C N 4.055 122.990 119.300 -0.609 0.000 2.592 420 C HA -0.156 4.303 4.460 -0.002 0.000 0.271 420 C C 0.493 175.215 174.990 -0.447 0.000 0.964 420 C CA -0.093 58.524 59.018 -0.667 0.000 2.771 420 C CB -2.076 24.935 27.740 -1.215 0.000 1.632 420 C HN 0.845 nan 8.230 nan 0.000 0.394 421 N N 2.913 121.353 118.700 -0.433 0.000 2.566 421 N HA 0.336 5.075 4.740 -0.002 0.000 0.299 421 N C 1.047 176.411 175.510 -0.244 0.000 1.277 421 N CA 0.112 52.941 53.050 -0.368 0.000 0.965 421 N CB 0.140 38.253 38.487 -0.623 0.000 1.142 421 N HN 0.740 nan 8.380 nan 0.000 0.596 422 R N -0.623 119.776 120.500 -0.170 0.000 2.120 422 R HA -0.062 4.277 4.340 -0.002 0.000 0.234 422 R C 0.581 176.812 176.300 -0.115 0.000 1.123 422 R CA 1.616 57.637 56.100 -0.131 0.000 0.975 422 R CB -0.274 29.971 30.300 -0.091 0.000 0.866 422 R HN 0.551 nan 8.270 nan 0.000 0.446 423 D N 0.101 120.428 120.400 -0.122 0.000 2.312 423 D HA -0.090 4.549 4.640 -0.002 0.000 0.211 423 D C 0.916 177.156 176.300 -0.100 0.000 0.964 423 D CA 0.682 54.624 54.000 -0.096 0.000 0.877 423 D CB 0.251 40.997 40.800 -0.091 0.000 0.924 423 D HN 0.287 nan 8.370 nan 0.000 0.515 424 L N -0.116 121.029 121.223 -0.130 0.000 2.685 424 L HA 0.191 4.530 4.340 -0.002 0.000 0.233 424 L C 1.234 178.051 176.870 -0.088 0.000 1.173 424 L CA 0.283 55.060 54.840 -0.106 0.000 0.961 424 L CB -0.056 41.922 42.059 -0.134 0.000 1.217 424 L HN 0.066 nan 8.230 nan 0.000 0.478 425 G N 0.478 109.221 108.800 -0.095 0.000 2.141 425 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.242 425 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.242 425 G C 0.568 175.398 174.900 -0.118 0.000 0.982 425 G CA 0.158 45.207 45.100 -0.085 0.000 0.662 425 G HN 0.543 nan 8.290 nan 0.000 0.527 426 A N 0.205 122.932 122.820 -0.155 0.000 2.520 426 A HA 0.493 4.812 4.320 -0.002 0.000 0.245 426 A C 1.258 178.705 177.584 -0.228 0.000 1.072 426 A CA 0.844 52.768 52.037 -0.189 0.000 0.761 426 A CB 0.276 19.153 19.000 -0.204 0.000 1.004 426 A HN 0.296 nan 8.150 nan 0.000 0.499 427 D N 1.159 121.361 120.400 -0.330 0.000 2.234 427 D HA 0.178 4.817 4.640 -0.002 0.000 0.205 427 D C 0.650 176.680 176.300 -0.449 0.000 0.962 427 D CA 1.741 55.408 54.000 -0.554 0.000 0.855 427 D CB 0.225 40.312 40.800 -1.187 0.000 0.951 427 D HN 0.680 nan 8.370 nan 0.000 0.500 428 A N 0.523 123.132 122.820 -0.352 0.000 2.459 428 A HA 0.534 4.853 4.320 -0.002 0.000 0.296 428 A C -1.080 176.248 177.584 -0.426 0.000 1.039 428 A CA -0.537 51.283 52.037 -0.361 0.000 0.698 428 A CB 2.026 20.870 19.000 -0.260 0.000 1.261 428 A HN -0.088 nan 8.150 nan 0.000 0.405 429 V N 2.413 122.006 119.914 -0.536 0.000 2.638 429 V HA 0.551 4.670 4.120 -0.002 0.000 0.306 429 V C -1.338 174.459 176.094 -0.496 0.000 1.052 429 V CA -0.432 61.643 62.300 -0.375 0.000 0.885 429 V CB 1.368 33.086 31.823 -0.174 0.000 0.999 429 V HN 0.822 nan 8.190 nan 0.000 0.424 430 Y N 1.941 122.257 120.300 0.027 0.000 2.446 430 Y HA 0.795 5.343 4.550 -0.002 0.000 0.345 430 Y C 0.317 176.251 175.900 0.057 0.000 0.984 430 Y CA -0.852 57.280 58.100 0.054 0.000 1.058 430 Y CB 2.268 40.781 38.460 0.089 0.000 1.220 430 Y HN 0.712 nan 8.280 nan 0.000 0.455 431 A N 2.404 125.360 122.820 0.227 0.000 2.318 431 A HA 0.584 4.903 4.320 -0.002 0.000 0.324 431 A C -1.422 176.320 177.584 0.263 0.000 1.170 431 A CA -0.619 51.511 52.037 0.154 0.000 0.810 431 A CB 0.462 19.487 19.000 0.041 0.000 1.198 431 A HN 0.725 nan 8.150 nan 0.000 0.484 432 W N 2.254 123.544 121.300 -0.016 0.000 2.086 432 W HA 0.435 5.094 4.660 -0.002 0.000 0.355 432 W C -1.885 174.596 176.519 -0.064 0.000 1.313 432 W CA -1.453 55.871 57.345 -0.036 0.000 1.358 432 W CB 0.084 29.525 29.460 -0.031 0.000 1.166 432 W HN 0.492 nan 8.180 nan 0.000 0.630 433 P HA -0.096 nan 4.420 nan 0.000 0.233 433 P C 0.833 178.176 177.300 0.071 0.000 1.167 433 P CA 1.438 64.554 63.100 0.026 0.000 0.770 433 P CB 0.147 31.841 31.700 -0.010 0.000 0.837 434 S N -2.035 113.747 115.700 0.136 0.000 2.572 434 S HA 0.410 4.879 4.470 -0.002 0.000 0.228 434 S C 0.943 175.604 174.600 0.102 0.000 0.963 434 S CA -0.541 57.730 58.200 0.118 0.000 0.939 434 S CB -0.525 62.759 63.200 0.140 0.000 0.804 434 S HN 0.057 nan 8.310 nan 0.000 0.480 435 A N 1.805 124.680 122.820 0.092 0.000 2.522 435 A HA 0.342 4.661 4.320 -0.002 0.000 0.256 435 A C 0.327 177.923 177.584 0.021 0.000 1.086 435 A CA -0.093 51.968 52.037 0.039 0.000 0.763 435 A CB -0.053 18.959 19.000 0.020 0.000 1.024 435 A HN 0.541 nan 8.150 nan 0.000 0.502 436 E N 3.254 123.468 120.200 0.024 0.000 2.916 436 E HA 0.384 4.732 4.350 -0.002 0.000 0.217 436 E C -1.142 175.468 176.600 0.016 0.000 1.100 436 E CA -0.219 56.216 56.400 0.059 0.000 0.891 436 E CB 0.289 30.082 29.700 0.156 0.000 1.311 436 E HN 0.698 nan 8.360 nan 0.000 0.421 437 I N 2.844 123.337 120.570 -0.128 0.000 2.352 437 I HA 0.443 4.612 4.170 -0.002 0.000 0.290 437 I C 0.127 176.091 176.117 -0.254 0.000 1.036 437 I CA -0.105 61.003 61.300 -0.319 0.000 1.336 437 I CB 1.174 38.908 38.000 -0.443 0.000 1.407 437 I HN 0.394 nan 8.210 nan 0.000 0.497 438 A N 5.067 127.696 122.820 -0.319 0.000 2.587 438 A HA 0.462 4.780 4.320 -0.002 0.000 0.293 438 A C 0.139 177.557 177.584 -0.277 0.000 1.087 438 A CA -0.472 51.367 52.037 -0.330 0.000 0.692 438 A CB 1.597 20.301 19.000 -0.493 0.000 1.291 438 A HN 0.416 nan 8.150 nan 0.000 0.407 439 V N 0.751 120.550 119.914 -0.191 0.000 2.548 439 V HA 0.176 4.295 4.120 -0.002 0.000 0.249 439 V C 0.622 176.660 176.094 -0.094 0.000 1.055 439 V CA 2.642 64.883 62.300 -0.098 0.000 1.065 439 V CB -0.633 31.136 31.823 -0.090 0.000 0.681 439 V HN 0.971 nan 8.190 nan 0.000 0.462 440 M N -2.385 117.116 119.600 -0.164 0.000 2.790 440 M HA 0.552 5.031 4.480 -0.002 0.000 0.272 440 M C -0.114 176.052 176.300 -0.223 0.000 1.168 440 M CA -0.228 54.985 55.300 -0.144 0.000 0.829 440 M CB 1.064 33.652 32.600 -0.021 0.000 1.675 440 M HN 0.003 nan 8.290 nan 0.000 0.505 441 G N 0.555 109.319 108.800 -0.061 0.000 2.474 441 G HA2 0.395 4.354 3.960 -0.002 0.000 0.233 441 G HA3 0.395 4.354 3.960 -0.002 0.000 0.233 441 G C 0.802 175.755 174.900 0.090 0.000 1.278 441 G CA 0.069 45.229 45.100 0.099 0.000 0.861 441 G HN 1.089 nan 8.290 nan 0.000 0.567 442 A N 0.909 123.835 122.820 0.176 0.000 2.070 442 A HA -0.044 4.275 4.320 -0.002 0.000 0.220 442 A C 2.021 179.650 177.584 0.074 0.000 1.159 442 A CA 1.893 54.076 52.037 0.243 0.000 0.656 442 A CB -0.270 18.940 19.000 0.350 0.000 0.800 442 A HN 0.821 nan 8.150 nan 0.000 0.453 443 E N -0.425 119.821 120.200 0.076 0.000 2.016 443 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 443 E C 2.092 178.698 176.600 0.011 0.000 0.985 443 E CA 0.956 57.385 56.400 0.048 0.000 0.802 443 E CB -0.424 29.311 29.700 0.058 0.000 0.762 443 E HN 0.464 nan 8.360 nan 0.000 0.448 444 G N 0.340 109.146 108.800 0.010 0.000 2.443 444 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.219 444 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.219 444 G C 1.540 176.397 174.900 -0.070 0.000 1.131 444 G CA 0.793 45.886 45.100 -0.012 0.000 0.775 444 G HN 0.400 nan 8.290 nan 0.000 0.547 445 A N 1.148 123.877 122.820 -0.152 0.000 1.872 445 A HA 0.403 4.722 4.320 -0.002 0.000 0.214 445 A C 2.804 180.216 177.584 -0.288 0.000 1.187 445 A CA 1.898 53.735 52.037 -0.334 0.000 0.614 445 A CB -0.748 17.798 19.000 -0.756 0.000 0.826 445 A HN 0.651 nan 8.150 nan 0.000 0.442 446 A N 0.497 123.220 122.820 -0.162 0.000 1.902 446 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 446 A C 1.779 179.427 177.584 0.106 0.000 1.181 446 A CA 1.617 53.721 52.037 0.112 0.000 0.623 446 A CB -0.717 18.359 19.000 0.127 0.000 0.818 446 A HN 0.541 nan 8.150 nan 0.000 0.443 447 N N -0.267 118.449 118.700 0.028 0.000 2.585 447 N HA -0.072 4.666 4.740 -0.002 0.000 0.188 447 N C 1.276 176.784 175.510 -0.003 0.000 1.102 447 N CA 1.274 54.338 53.050 0.024 0.000 0.920 447 N CB 0.100 38.593 38.487 0.009 0.000 0.963 447 N HN 0.378 nan 8.380 nan 0.000 0.447 448 V N 0.722 120.609 119.914 -0.045 0.000 2.840 448 V HA 0.038 4.157 4.120 -0.002 0.000 0.234 448 V C 2.004 178.024 176.094 -0.123 0.000 1.159 448 V CA 0.313 62.568 62.300 -0.076 0.000 1.194 448 V CB -0.035 31.730 31.823 -0.096 0.000 0.971 448 V HN 0.166 nan 8.190 nan 0.000 0.494 449 I N -2.999 117.431 120.570 -0.234 0.000 3.111 449 I HA 0.060 4.229 4.170 -0.002 0.000 0.272 449 I C 1.506 177.268 176.117 -0.592 0.000 1.268 449 I CA 1.751 62.797 61.300 -0.423 0.000 1.467 449 I CB -0.269 37.386 38.000 -0.574 0.000 1.087 449 I HN 0.228 nan 8.210 nan 0.000 0.467 450 F N 0.750 120.682 119.950 -0.030 0.000 2.724 450 F HA 0.373 4.899 4.527 -0.002 0.000 0.310 450 F C 2.150 177.942 175.800 -0.014 0.000 1.107 450 F CA -0.532 57.460 58.000 -0.014 0.000 1.218 450 F CB -0.034 38.959 39.000 -0.011 0.000 1.042 450 F HN -0.150 nan 8.300 nan 0.000 0.540 451 R N 1.412 121.965 120.500 0.088 0.000 2.159 451 R HA -0.257 4.082 4.340 -0.002 0.000 0.252 451 R C 1.715 178.050 176.300 0.058 0.000 1.144 451 R CA 2.276 58.409 56.100 0.055 0.000 0.961 451 R CB -0.022 30.285 30.300 0.012 0.000 0.877 451 R HN 0.245 nan 8.270 nan 0.000 0.444 452 K N 0.001 120.434 120.400 0.054 0.000 1.980 452 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 452 K C 1.844 178.484 176.600 0.068 0.000 1.043 452 K CA 1.422 57.738 56.287 0.048 0.000 0.938 452 K CB -0.185 32.335 32.500 0.034 0.000 0.724 452 K HN 0.293 nan 8.250 nan 0.000 0.438 453 E N 1.176 121.438 120.200 0.103 0.000 2.444 453 E HA -0.198 4.150 4.350 -0.002 0.000 0.204 453 E C 0.434 177.080 176.600 0.077 0.000 1.049 453 E CA 0.985 57.449 56.400 0.107 0.000 0.872 453 E CB -0.498 29.310 29.700 0.180 0.000 0.791 453 E HN 0.422 nan 8.360 nan 0.000 0.548 454 I N 2.030 122.647 120.570 0.078 0.000 2.442 454 I HA 0.229 4.398 4.170 -0.002 0.000 0.279 454 I C 0.182 176.318 176.117 0.033 0.000 1.081 454 I CA -0.448 60.879 61.300 0.046 0.000 1.197 454 I CB 0.196 38.229 38.000 0.055 0.000 1.394 454 I HN 0.012 nan 8.210 nan 0.000 0.488 462 A N -0.129 122.684 122.820 -0.011 0.000 3.413 462 A HA -0.333 3.986 4.320 -0.002 0.000 0.268 462 A C 1.451 179.019 177.584 -0.027 0.000 1.128 462 A CA 2.513 54.541 52.037 -0.015 0.000 1.062 462 A CB -1.965 17.028 19.000 -0.013 0.000 1.121 462 A HN 0.582 nan 8.150 nan 0.000 0.895 463 M N 0.340 119.922 119.600 -0.031 0.000 2.279 463 M HA -0.039 4.440 4.480 -0.002 0.000 0.264 463 M C 1.743 177.995 176.300 -0.079 0.000 1.062 463 M CA 2.644 57.912 55.300 -0.053 0.000 1.099 463 M CB -0.469 32.105 32.600 -0.043 0.000 1.394 463 M HN 0.536 nan 8.290 nan 0.000 0.426 464 R N 0.100 120.570 120.500 -0.051 0.000 2.091 464 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 464 R C 2.039 178.305 176.300 -0.056 0.000 1.136 464 R CA 1.719 57.790 56.100 -0.048 0.000 0.959 464 R CB -0.612 29.681 30.300 -0.010 0.000 0.856 464 R HN 0.526 nan 8.270 nan 0.000 0.437 465 A N 1.119 123.915 122.820 -0.041 0.000 1.884 465 A HA -0.265 4.053 4.320 -0.002 0.000 0.219 465 A C 1.945 179.500 177.584 -0.049 0.000 1.197 465 A CA 2.144 54.162 52.037 -0.031 0.000 0.637 465 A CB -0.610 18.376 19.000 -0.024 0.000 0.827 465 A HN 0.542 nan 8.150 nan 0.000 0.450 466 E N -0.142 120.012 120.200 -0.078 0.000 2.072 466 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 466 E C 2.093 178.603 176.600 -0.149 0.000 0.985 466 E CA 1.318 57.659 56.400 -0.098 0.000 0.801 466 E CB -0.064 29.571 29.700 -0.108 0.000 0.750 466 E HN 0.404 nan 8.360 nan 0.000 0.452 467 K N 0.639 120.892 120.400 -0.245 0.000 2.025 467 K HA -0.050 4.268 4.320 -0.002 0.000 0.207 467 K C 2.201 178.735 176.600 -0.110 0.000 1.049 467 K CA 0.991 57.027 56.287 -0.418 0.000 0.933 467 K CB -0.594 31.446 32.500 -0.768 0.000 0.714 467 K HN 0.208 nan 8.250 nan 0.000 0.438 468 I N 1.267 121.820 120.570 -0.027 0.000 2.118 468 I HA -0.314 3.855 4.170 -0.002 0.000 0.241 468 I C 2.647 178.827 176.117 0.105 0.000 1.070 468 I CA 1.493 62.839 61.300 0.077 0.000 1.327 468 I CB -0.308 37.723 38.000 0.052 0.000 1.034 468 I HN 0.337 nan 8.210 nan 0.000 0.405 469 E N 0.966 121.190 120.200 0.041 0.000 2.049 469 E HA -0.319 4.030 4.350 -0.002 0.000 0.198 469 E C 2.156 178.779 176.600 0.038 0.000 1.007 469 E CA 1.806 58.226 56.400 0.033 0.000 0.809 469 E CB -0.099 29.601 29.700 -0.001 0.000 0.749 469 E HN 0.406 nan 8.360 nan 0.000 0.450 470 E N -0.825 119.385 120.200 0.017 0.000 2.085 470 E HA -0.240 4.108 4.350 -0.002 0.000 0.194 470 E C 1.957 178.598 176.600 0.068 0.000 0.994 470 E CA 1.279 57.687 56.400 0.013 0.000 0.801 470 E CB -0.194 29.491 29.700 -0.024 0.000 0.743 470 E HN 0.367 nan 8.360 nan 0.000 0.453 471 Y N 1.241 121.574 120.300 0.055 0.000 2.163 471 Y HA -0.257 4.292 4.550 -0.002 0.000 0.288 471 Y C 2.471 178.430 175.900 0.099 0.000 1.136 471 Y CA 2.164 60.343 58.100 0.131 0.000 1.147 471 Y CB -0.406 38.187 38.460 0.222 0.000 0.987 471 Y HN 0.062 nan 8.280 nan 0.000 0.509 472 Q N 0.794 120.696 119.800 0.170 0.000 2.112 472 Q HA -0.222 4.117 4.340 -0.002 0.000 0.206 472 Q C 1.573 177.568 176.000 -0.007 0.000 0.987 472 Q CA 2.418 58.272 55.803 0.086 0.000 0.858 472 Q CB -0.503 28.301 28.738 0.110 0.000 0.905 472 Q HN 0.493 nan 8.270 nan 0.000 0.420 473 N N -0.555 118.127 118.700 -0.030 0.000 2.354 473 N HA 0.012 4.751 4.740 -0.002 0.000 0.179 473 N C 1.288 176.716 175.510 -0.138 0.000 1.021 473 N CA 1.057 54.072 53.050 -0.057 0.000 0.887 473 N CB -0.240 38.220 38.487 -0.045 0.000 0.974 473 N HN 0.395 nan 8.380 nan 0.000 0.437 474 A N -0.432 122.229 122.820 -0.264 0.000 2.016 474 A HA 0.088 4.407 4.320 -0.002 0.000 0.217 474 A C 1.245 178.440 177.584 -0.649 0.000 1.162 474 A CA 0.948 52.676 52.037 -0.515 0.000 0.662 474 A CB -0.119 18.435 19.000 -0.743 0.000 0.812 474 A HN 0.163 nan 8.150 nan 0.000 0.450 475 F N -1.578 118.223 119.950 -0.249 0.000 2.577 475 F HA 0.176 4.702 4.527 -0.002 0.000 0.282 475 F C 0.893 176.590 175.800 -0.172 0.000 0.957 475 F CA -0.076 57.780 58.000 -0.240 0.000 1.168 475 F CB -0.313 38.446 39.000 -0.402 0.000 0.958 475 F HN 0.031 nan 8.300 nan 0.000 0.702 476 N N 0.600 119.317 118.700 0.028 0.000 2.485 476 N HA 0.019 4.758 4.740 -0.002 0.000 0.199 476 N C 0.205 175.731 175.510 0.027 0.000 1.236 476 N CA 0.475 53.528 53.050 0.004 0.000 0.852 476 N CB -0.604 37.885 38.487 0.002 0.000 1.018 476 N HN 0.285 nan 8.380 nan 0.000 0.457 477 T N -3.853 110.727 114.554 0.043 0.000 2.925 477 T HA 0.386 4.735 4.350 -0.002 0.000 0.285 477 T C -1.913 172.818 174.700 0.052 0.000 1.021 477 T CA -2.139 60.007 62.100 0.077 0.000 1.042 477 T CB 2.477 71.426 68.868 0.136 0.000 1.037 477 T HN -0.271 nan 8.240 nan 0.000 0.481 478 P HA -0.084 nan 4.420 nan 0.000 0.216 478 P C 0.717 177.912 177.300 -0.174 0.000 1.150 478 P CA 1.206 64.228 63.100 -0.130 0.000 0.843 478 P CB -0.205 31.343 31.700 -0.255 0.000 0.787 479 Y N -1.496 118.817 120.300 0.021 0.000 2.352 479 Y HA -0.104 4.445 4.550 -0.002 0.000 0.292 479 Y C 2.300 178.208 175.900 0.015 0.000 1.136 479 Y CA 0.591 58.702 58.100 0.018 0.000 1.227 479 Y CB -1.166 37.299 38.460 0.008 0.000 0.991 479 Y HN -0.209 nan 8.280 nan 0.000 0.545 480 V N -0.550 119.447 119.914 0.138 0.000 2.407 480 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 480 V C 2.487 178.625 176.094 0.073 0.000 1.041 480 V CA 1.431 63.788 62.300 0.094 0.000 1.040 480 V CB -1.141 30.730 31.823 0.080 0.000 0.671 480 V HN 0.426 nan 8.190 nan 0.000 0.455 481 A N 0.314 123.160 122.820 0.042 0.000 1.883 481 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 481 A C 2.406 180.006 177.584 0.026 0.000 1.186 481 A CA 2.323 54.372 52.037 0.021 0.000 0.624 481 A CB -0.819 18.170 19.000 -0.018 0.000 0.822 481 A HN 0.570 nan 8.150 nan 0.000 0.444 482 A N -0.353 122.477 122.820 0.016 0.000 1.930 482 A HA 0.210 4.529 4.320 -0.002 0.000 0.217 482 A C 2.477 180.089 177.584 0.047 0.000 1.175 482 A CA 1.906 53.956 52.037 0.023 0.000 0.627 482 A CB -0.951 18.052 19.000 0.005 0.000 0.815 482 A HN 1.098 nan 8.150 nan 0.000 0.443 483 A N -0.619 122.240 122.820 0.065 0.000 1.972 483 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 483 A C 2.086 179.702 177.584 0.052 0.000 1.169 483 A CA 1.421 53.497 52.037 0.064 0.000 0.635 483 A CB -0.334 18.708 19.000 0.070 0.000 0.810 483 A HN 0.340 nan 8.150 nan 0.000 0.446 484 R N -1.551 118.980 120.500 0.053 0.000 2.297 484 R HA 0.127 4.466 4.340 -0.002 0.000 0.197 484 R C 1.399 177.719 176.300 0.035 0.000 0.943 484 R CA 0.754 56.883 56.100 0.047 0.000 1.038 484 R CB -0.641 29.692 30.300 0.056 0.000 0.957 484 R HN 0.877 nan 8.270 nan 0.000 0.484 485 G N 0.894 109.713 108.800 0.031 0.000 2.157 485 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.248 485 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.248 485 G C 0.820 175.727 174.900 0.012 0.000 0.979 485 G CA 0.444 45.555 45.100 0.019 0.000 0.650 485 G HN 0.380 nan 8.290 nan 0.000 0.529 486 Q N -0.638 119.177 119.800 0.024 0.000 2.291 486 Q HA 0.194 4.533 4.340 -0.002 0.000 0.205 486 Q C 1.361 177.374 176.000 0.021 0.000 0.970 486 Q CA 1.517 57.342 55.803 0.036 0.000 0.876 486 Q CB 0.205 28.988 28.738 0.075 0.000 0.935 486 Q HN 1.162 nan 8.270 nan 0.000 0.455 487 V N -3.132 116.784 119.914 0.003 0.000 2.876 487 V HA 0.267 4.386 4.120 -0.002 0.000 0.312 487 V C -0.078 175.996 176.094 -0.033 0.000 1.085 487 V CA -0.891 61.394 62.300 -0.026 0.000 0.945 487 V CB 2.073 33.896 31.823 -0.000 0.000 1.017 487 V HN -0.137 nan 8.190 nan 0.000 0.428 488 D N 1.311 121.659 120.400 -0.088 0.000 2.224 488 D HA 0.125 4.764 4.640 -0.002 0.000 0.205 488 D C 0.220 176.550 176.300 0.049 0.000 0.965 488 D CA 1.759 55.732 54.000 -0.045 0.000 0.852 488 D CB 0.361 41.082 40.800 -0.131 0.000 0.947 488 D HN 0.866 nan 8.370 nan 0.000 0.494 489 D N -1.542 118.918 120.400 0.099 0.000 2.694 489 D HA 0.150 4.789 4.640 -0.002 0.000 0.260 489 D C -1.570 174.801 176.300 0.119 0.000 1.250 489 D CA -0.593 53.486 54.000 0.131 0.000 0.763 489 D CB 1.719 42.645 40.800 0.210 0.000 1.311 489 D HN -0.336 nan 8.370 nan 0.000 0.420 490 V N 2.575 122.509 119.914 0.034 0.000 2.427 490 V HA 0.583 4.702 4.120 -0.002 0.000 0.286 490 V C 0.438 176.538 176.094 0.009 0.000 1.034 490 V CA -0.556 61.724 62.300 -0.034 0.000 0.893 490 V CB 0.847 32.517 31.823 -0.254 0.000 0.982 490 V HN 0.513 nan 8.190 nan 0.000 0.452 491 I N 0.331 120.922 120.570 0.034 0.000 2.957 491 I HA 0.704 4.872 4.170 -0.002 0.000 0.310 491 I C -0.618 175.417 176.117 -0.137 0.000 1.063 491 I CA -0.890 60.394 61.300 -0.027 0.000 1.033 491 I CB 2.157 40.141 38.000 -0.026 0.000 1.230 491 I HN 0.471 nan 8.210 nan 0.000 0.447 492 D N 4.958 125.251 120.400 -0.177 0.000 2.317 492 D HA 0.247 4.886 4.640 -0.002 0.000 0.252 492 D C -1.578 174.456 176.300 -0.443 0.000 1.174 492 D CA -2.510 51.332 54.000 -0.265 0.000 0.866 492 D CB 1.341 42.033 40.800 -0.179 0.000 1.127 492 D HN 0.343 nan 8.370 nan 0.000 0.467 493 P HA -0.188 nan 4.420 nan 0.000 0.221 493 P C 0.823 177.769 177.300 -0.591 0.000 1.141 493 P CA 0.912 63.200 63.100 -1.353 0.000 0.794 493 P CB 0.127 30.526 31.700 -2.168 0.000 0.764 494 A N -0.109 122.487 122.820 -0.374 0.000 2.067 494 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 494 A C 1.664 179.170 177.584 -0.131 0.000 1.156 494 A CA 1.195 53.111 52.037 -0.202 0.000 0.683 494 A CB -0.626 18.277 19.000 -0.162 0.000 0.808 494 A HN 0.055 nan 8.150 nan 0.000 0.455 495 D N -0.844 119.469 120.400 -0.145 0.000 2.339 495 D HA 0.035 4.674 4.640 -0.002 0.000 0.217 495 D C 1.443 177.692 176.300 -0.084 0.000 1.050 495 D CA 0.676 54.612 54.000 -0.107 0.000 0.856 495 D CB -0.101 40.626 40.800 -0.122 0.000 0.922 495 D HN 0.301 nan 8.370 nan 0.000 0.518 496 T N 0.912 115.457 114.554 -0.014 0.000 2.597 496 T HA -0.260 4.089 4.350 -0.002 0.000 0.267 496 T C 1.947 176.658 174.700 0.018 0.000 1.053 496 T CA 1.374 63.522 62.100 0.081 0.000 1.165 496 T CB -0.057 69.001 68.868 0.316 0.000 0.863 496 T HN 0.213 nan 8.240 nan 0.000 0.427 497 R N 0.904 121.419 120.500 0.025 0.000 2.103 497 R HA -0.152 4.187 4.340 -0.002 0.000 0.242 497 R C 2.597 178.885 176.300 -0.019 0.000 1.142 497 R CA 1.844 57.948 56.100 0.006 0.000 0.960 497 R CB -0.206 30.090 30.300 -0.007 0.000 0.858 497 R HN 0.329 nan 8.270 nan 0.000 0.439 498 R N 0.142 120.617 120.500 -0.042 0.000 2.092 498 R HA -0.089 4.249 4.340 -0.002 0.000 0.231 498 R C 1.808 178.071 176.300 -0.061 0.000 1.119 498 R CA 1.351 57.423 56.100 -0.047 0.000 0.970 498 R CB 0.067 30.334 30.300 -0.054 0.000 0.864 498 R HN 0.066 nan 8.270 nan 0.000 0.440 499 K N 0.622 120.937 120.400 -0.141 0.000 2.057 499 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 499 K C 2.071 178.637 176.600 -0.056 0.000 1.050 499 K CA 1.165 57.298 56.287 -0.257 0.000 0.935 499 K CB -0.217 31.805 32.500 -0.796 0.000 0.715 499 K HN 0.318 nan 8.250 nan 0.000 0.439 500 I N 0.925 121.493 120.570 -0.003 0.000 2.202 500 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 500 I C 2.444 178.621 176.117 0.101 0.000 1.091 500 I CA 1.116 62.482 61.300 0.110 0.000 1.368 500 I CB -0.430 37.622 38.000 0.086 0.000 1.058 500 I HN 0.030 nan 8.210 nan 0.000 0.410 501 A N 0.412 123.263 122.820 0.053 0.000 1.883 501 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 501 A C 2.492 180.120 177.584 0.072 0.000 1.186 501 A CA 2.368 54.432 52.037 0.046 0.000 0.624 501 A CB -0.804 18.203 19.000 0.012 0.000 0.822 501 A HN 0.409 nan 8.150 nan 0.000 0.444 502 S N -0.020 115.723 115.700 0.071 0.000 2.382 502 S HA -0.006 4.463 4.470 -0.002 0.000 0.228 502 S C 2.280 176.969 174.600 0.148 0.000 1.027 502 S CA 1.127 59.381 58.200 0.089 0.000 0.991 502 S CB -0.486 62.758 63.200 0.073 0.000 0.823 502 S HN 0.803 nan 8.310 nan 0.000 0.469 503 A N 1.722 124.667 122.820 0.210 0.000 1.877 503 A HA 0.006 4.324 4.320 -0.002 0.000 0.216 503 A C 2.128 179.901 177.584 0.315 0.000 1.186 503 A CA 1.158 53.385 52.037 0.316 0.000 0.620 503 A CB -0.804 18.399 19.000 0.340 0.000 0.822 503 A HN 0.440 nan 8.150 nan 0.000 0.443 504 L N -0.769 120.583 121.223 0.215 0.000 2.083 504 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 504 L C 2.673 179.647 176.870 0.175 0.000 1.083 504 L CA 1.703 56.656 54.840 0.188 0.000 0.752 504 L CB -0.445 41.690 42.059 0.127 0.000 0.899 504 L HN 0.490 nan 8.230 nan 0.000 0.433 505 E N 0.455 120.738 120.200 0.138 0.000 2.051 505 E HA -0.276 4.073 4.350 -0.002 0.000 0.192 505 E C 2.050 178.698 176.600 0.079 0.000 0.991 505 E CA 1.601 58.068 56.400 0.112 0.000 0.799 505 E CB -0.199 29.553 29.700 0.087 0.000 0.748 505 E HN 0.249 nan 8.360 nan 0.000 0.449 506 M N -0.695 118.935 119.600 0.051 0.000 2.132 506 M HA -0.065 4.414 4.480 -0.002 0.000 0.263 506 M C 1.114 177.289 176.300 -0.208 0.000 1.065 506 M CA 1.598 56.840 55.300 -0.098 0.000 1.122 506 M CB -0.462 32.034 32.600 -0.175 0.000 1.365 506 M HN 0.191 nan 8.290 nan 0.000 0.411 507 Y N -0.123 120.216 120.300 0.066 0.000 2.471 507 Y HA 0.397 4.946 4.550 -0.002 0.000 0.286 507 Y C 2.085 178.026 175.900 0.069 0.000 1.188 507 Y CA 0.389 58.525 58.100 0.060 0.000 1.286 507 Y CB -0.976 37.518 38.460 0.057 0.000 1.072 507 Y HN 0.362 nan 8.280 nan 0.000 0.517 508 A N -0.255 122.660 122.820 0.159 0.000 2.125 508 A HA -0.165 4.153 4.320 -0.002 0.000 0.219 508 A C 1.990 179.640 177.584 0.111 0.000 1.156 508 A CA 1.966 54.093 52.037 0.150 0.000 0.671 508 A CB -0.858 18.234 19.000 0.153 0.000 0.794 508 A HN 0.394 nan 8.150 nan 0.000 0.459 509 T N -2.807 111.792 114.554 0.074 0.000 3.176 509 T HA 0.252 4.600 4.350 -0.002 0.000 0.263 509 T C 0.429 175.164 174.700 0.058 0.000 1.021 509 T CA -0.238 61.892 62.100 0.050 0.000 0.905 509 T CB -0.279 68.598 68.868 0.016 0.000 1.057 509 T HN 0.396 nan 8.240 nan 0.000 0.558 510 K N 2.041 122.505 120.400 0.108 0.000 2.484 510 K HA 0.117 4.436 4.320 -0.002 0.000 0.280 510 K C -0.738 175.916 176.600 0.090 0.000 1.013 510 K CA -0.012 56.359 56.287 0.139 0.000 1.029 510 K CB 0.341 32.981 32.500 0.232 0.000 0.902 510 K HN 0.216 nan 8.250 nan 0.000 0.481 511 R N 3.638 124.180 120.500 0.071 0.000 2.487 511 R HA 0.122 4.461 4.340 -0.002 0.000 0.288 511 R C -0.980 175.345 176.300 0.042 0.000 1.394 511 R CA -0.422 55.707 56.100 0.047 0.000 1.155 511 R CB 1.476 31.796 30.300 0.033 0.000 1.156 511 R HN 0.565 nan 8.270 nan 0.000 0.553 512 Q N 1.976 121.799 119.800 0.038 0.000 2.257 512 Q HA 0.264 4.603 4.340 -0.002 0.000 0.255 512 Q C -0.356 175.651 176.000 0.012 0.000 0.920 512 Q CA -0.490 55.329 55.803 0.026 0.000 0.927 512 Q CB 1.344 30.096 28.738 0.023 0.000 1.229 512 Q HN 0.588 nan 8.270 nan 0.000 0.433 513 T N 1.798 116.357 114.554 0.008 0.000 2.909 513 T HA 0.574 4.923 4.350 -0.002 0.000 0.289 513 T C -0.230 174.467 174.700 -0.006 0.000 1.005 513 T CA -0.877 61.224 62.100 0.001 0.000 1.084 513 T CB 1.146 70.015 68.868 0.001 0.000 0.975 513 T HN 0.425 nan 8.240 nan 0.000 0.509 514 R N 2.265 122.759 120.500 -0.010 0.000 2.686 514 R HA 0.528 4.866 4.340 -0.002 0.000 0.283 514 R C -2.713 173.578 176.300 -0.015 0.000 0.978 514 R CA -1.995 54.095 56.100 -0.016 0.000 0.897 514 R CB 0.735 31.023 30.300 -0.020 0.000 1.192 514 R HN 0.616 nan 8.270 nan 0.000 0.457 515 P HA 0.119 nan 4.420 nan 0.000 0.267 515 P C -0.735 176.556 177.300 -0.014 0.000 1.200 515 P CA -0.156 62.935 63.100 -0.015 0.000 0.772 515 P CB 0.475 32.165 31.700 -0.017 0.000 0.855 516 A N 3.091 125.903 122.820 -0.014 0.000 2.488 516 A HA 0.469 4.788 4.320 -0.002 0.000 0.249 516 A C 0.311 177.882 177.584 -0.023 0.000 1.083 516 A CA 0.271 52.298 52.037 -0.016 0.000 0.768 516 A CB -0.318 18.673 19.000 -0.015 0.000 1.017 516 A HN 0.661 nan 8.150 nan 0.000 0.496 517 K N 1.436 121.820 120.400 -0.027 0.000 2.610 517 K HA 0.341 4.660 4.320 -0.002 0.000 0.278 517 K C -0.371 176.190 176.600 -0.064 0.000 0.964 517 K CA -0.904 55.352 56.287 -0.050 0.000 0.859 517 K CB 1.078 33.554 32.500 -0.039 0.000 1.434 517 K HN 0.310 nan 8.250 nan 0.000 0.410 518 K N 0.135 120.452 120.400 -0.139 0.000 2.057 518 K HA -0.103 4.215 4.320 -0.002 0.000 0.206 518 K C -0.063 176.501 176.600 -0.061 0.000 1.050 518 K CA 2.037 58.243 56.287 -0.136 0.000 0.935 518 K CB -0.326 32.019 32.500 -0.258 0.000 0.715 518 K HN 0.841 nan 8.250 nan 0.000 0.439 519 H N -4.201 114.887 119.070 0.030 0.000 2.984 519 H HA 0.381 4.936 4.556 -0.002 0.000 0.298 519 H C -0.332 175.054 175.328 0.096 0.000 1.378 519 H CA -0.687 55.395 56.048 0.057 0.000 1.241 519 H CB 0.289 30.076 29.762 0.042 0.000 1.894 519 H HN 0.057 nan 8.280 nan 0.000 0.511 520 G N -0.411 108.605 108.800 0.359 0.000 2.535 520 G HA2 0.210 4.169 3.960 -0.002 0.000 0.282 520 G HA3 0.210 4.169 3.960 -0.002 0.000 0.282 520 G C -0.502 174.648 174.900 0.418 0.000 1.350 520 G CA -0.659 44.667 45.100 0.376 0.000 1.039 520 G HN 0.751 nan 8.290 nan 0.000 0.509 521 N N -0.254 118.641 118.700 0.326 0.000 2.949 521 N HA 0.142 4.881 4.740 -0.002 0.000 0.243 521 N C -1.113 174.297 175.510 -0.167 0.000 1.113 521 N CA -0.700 52.425 53.050 0.126 0.000 0.980 521 N CB -0.106 38.437 38.487 0.092 0.000 1.256 521 N HN 0.224 nan 8.380 nan 0.000 0.508 522 F N 3.777 123.413 119.950 -0.523 0.000 2.541 522 F HA 0.304 4.830 4.527 -0.002 0.000 0.378 522 F C -1.567 173.936 175.800 -0.494 0.000 1.068 522 F CA -1.334 56.089 58.000 -0.962 0.000 1.199 522 F CB 0.437 39.024 39.000 -0.688 0.000 1.091 522 F HN 0.377 nan 8.300 nan 0.000 0.555 523 P HA -0.019 nan 4.420 nan 0.000 0.266 523 P C -0.606 176.558 177.300 -0.226 0.000 1.193 523 P CA -0.088 62.754 63.100 -0.430 0.000 0.770 523 P CB 0.387 31.805 31.700 -0.470 0.000 0.836 524 C N 0.000 119.200 119.300 -0.167 0.000 2.653 524 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 524 C CA 0.000 58.940 59.018 -0.131 0.000 1.963 524 C CB 0.000 27.688 27.740 -0.087 0.000 2.134 524 C HN 0.000 nan 8.230 nan 0.000 0.568