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 1cg3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VALRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 N N -0.170 118.573 118.700 0.070 0.000 2.207 2 N HA -0.031 4.708 4.740 -0.002 0.000 0.182 2 N C 0.449 176.124 175.510 0.274 0.000 1.020 2 N CA 0.730 53.849 53.050 0.116 0.000 0.858 2 N CB 0.060 38.699 38.487 0.254 0.000 0.991 2 N HN 0.584 nan 8.380 nan 0.000 0.427 3 N N 0.636 119.483 118.700 0.245 0.000 2.457 3 N HA 0.314 5.053 4.740 -0.002 0.000 0.250 3 N C -1.249 174.391 175.510 0.217 0.000 0.982 3 N CA -0.285 52.963 53.050 0.330 0.000 0.941 3 N CB 2.007 40.728 38.487 0.390 0.000 1.120 3 N HN -0.202 nan 8.380 nan 0.000 0.505 4 V N 2.724 122.730 119.914 0.152 0.000 2.495 4 V HA 0.379 4.498 4.120 -0.002 0.000 0.298 4 V C -0.000 176.202 176.094 0.181 0.000 1.031 4 V CA -0.781 61.507 62.300 -0.020 0.000 0.871 4 V CB 1.964 33.440 31.823 -0.579 0.000 0.988 4 V HN 0.266 nan 8.190 nan 0.000 0.432 5 V N 5.204 125.218 119.914 0.166 0.000 2.398 5 V HA 0.450 4.569 4.120 -0.002 0.000 0.286 5 V C -0.195 175.995 176.094 0.161 0.000 1.026 5 V CA -0.579 61.842 62.300 0.201 0.000 0.868 5 V CB 1.839 33.696 31.823 0.056 0.000 0.982 5 V HN 0.591 nan 8.190 nan 0.000 0.443 6 V N 6.899 126.930 119.914 0.196 0.000 2.334 6 V HA 0.526 4.645 4.120 -0.002 0.000 0.281 6 V C -0.261 175.931 176.094 0.163 0.000 1.016 6 V CA -0.364 62.020 62.300 0.140 0.000 0.832 6 V CB 1.274 33.154 31.823 0.094 0.000 0.999 6 V HN 0.693 nan 8.190 nan 0.000 0.439 7 L N 3.176 124.475 121.223 0.127 0.000 2.341 7 L HA 0.907 5.246 4.340 -0.002 0.000 0.254 7 L C 0.161 177.068 176.870 0.062 0.000 1.040 7 L CA -0.677 54.235 54.840 0.119 0.000 0.837 7 L CB 1.609 43.767 42.059 0.164 0.000 1.425 7 L HN 0.575 nan 8.230 nan 0.000 0.414 8 G N -0.333 108.491 108.800 0.040 0.000 2.349 8 G HA2 0.396 4.355 3.960 -0.002 0.000 0.281 8 G HA3 0.396 4.355 3.960 -0.002 0.000 0.281 8 G C 0.820 175.715 174.900 -0.009 0.000 1.182 8 G CA 0.383 45.486 45.100 0.004 0.000 0.899 8 G HN 0.978 nan 8.290 nan 0.000 0.455 9 T N -0.340 114.203 114.554 -0.019 0.000 3.100 9 T HA 0.111 4.460 4.350 -0.002 0.000 0.253 9 T C 1.235 175.840 174.700 -0.160 0.000 1.118 9 T CA 0.706 62.785 62.100 -0.035 0.000 1.058 9 T CB 0.136 69.037 68.868 0.054 0.000 0.953 9 T HN 0.511 nan 8.240 nan 0.000 0.515 10 Q N -0.500 119.175 119.800 -0.209 0.000 2.965 10 Q HA 0.378 4.717 4.340 -0.002 0.000 0.217 10 Q C 0.071 175.752 176.000 -0.531 0.000 1.113 10 Q CA -0.591 54.940 55.803 -0.454 0.000 0.373 10 Q CB 0.744 29.351 28.738 -0.220 0.000 5.238 10 Q HN 0.456 nan 8.270 nan 0.000 0.337 11 W N 1.350 122.589 121.300 -0.101 0.000 1.658 11 W HA 0.500 5.159 4.660 -0.002 0.000 0.325 11 W C 0.023 176.487 176.519 -0.091 0.000 0.833 11 W CA 0.219 57.494 57.345 -0.117 0.000 2.665 11 W CB 0.611 29.942 29.460 -0.215 0.000 1.615 11 W HN 0.749 nan 8.180 nan 0.000 0.589 12 G N 1.848 110.703 108.800 0.093 0.000 2.782 12 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.228 12 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.228 12 G C 0.149 175.069 174.900 0.033 0.000 1.372 12 G CA -0.135 45.001 45.100 0.059 0.000 0.862 12 G HN 0.234 nan 8.290 nan 0.000 0.547 13 D N -0.975 119.432 120.400 0.012 0.000 2.882 13 D HA -0.164 4.474 4.640 -0.002 0.000 0.229 13 D C 1.269 177.544 176.300 -0.042 0.000 1.167 13 D CA 1.800 55.796 54.000 -0.007 0.000 0.759 13 D CB -0.861 39.946 40.800 0.013 0.000 1.088 13 D HN 0.757 nan 8.370 nan 0.000 0.425 14 E N -0.155 120.011 120.200 -0.057 0.000 2.158 14 E HA 0.242 4.591 4.350 -0.002 0.000 0.191 14 E C 1.682 178.239 176.600 -0.071 0.000 0.982 14 E CA 1.081 57.436 56.400 -0.076 0.000 0.823 14 E CB 0.176 29.839 29.700 -0.063 0.000 0.766 14 E HN 0.459 nan 8.360 nan 0.000 0.468 15 G N 0.432 109.184 108.800 -0.080 0.000 2.330 15 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.125 15 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.125 15 G C 0.428 175.271 174.900 -0.095 0.000 1.060 15 G CA 0.016 45.073 45.100 -0.072 0.000 0.743 15 G HN 0.034 nan 8.290 nan 0.000 0.480 16 K N 0.260 120.553 120.400 -0.179 0.000 2.025 16 K HA 0.130 4.449 4.320 -0.002 0.000 0.207 16 K C 2.777 179.287 176.600 -0.151 0.000 1.049 16 K CA 1.819 57.995 56.287 -0.186 0.000 0.933 16 K CB -0.378 31.933 32.500 -0.315 0.000 0.714 16 K HN 0.456 nan 8.250 nan 0.000 0.438 17 G N 1.660 110.329 108.800 -0.219 0.000 2.529 17 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.219 17 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.219 17 G C 1.456 176.356 174.900 0.001 0.000 1.177 17 G CA 1.481 46.562 45.100 -0.031 0.000 0.773 17 G HN 0.320 nan 8.290 nan 0.000 0.573 18 K N 0.001 120.393 120.400 -0.013 0.000 1.991 18 K HA -0.102 4.217 4.320 -0.002 0.000 0.212 18 K C 2.451 179.054 176.600 0.006 0.000 1.049 18 K CA 1.546 57.834 56.287 0.003 0.000 0.932 18 K CB -0.271 32.229 32.500 -0.001 0.000 0.717 18 K HN 0.220 nan 8.250 nan 0.000 0.441 19 I N 1.466 122.034 120.570 -0.003 0.000 2.335 19 I HA -0.206 3.963 4.170 -0.002 0.000 0.251 19 I C 2.403 178.532 176.117 0.020 0.000 1.129 19 I CA 0.929 62.232 61.300 0.005 0.000 1.402 19 I CB -0.990 37.010 38.000 0.001 0.000 1.069 19 I HN 0.092 nan 8.210 nan 0.000 0.424 20 V N 1.239 121.170 119.914 0.029 0.000 2.283 20 V HA -0.281 3.838 4.120 -0.002 0.000 0.243 20 V C 2.389 178.520 176.094 0.063 0.000 1.039 20 V CA 2.193 64.527 62.300 0.057 0.000 1.016 20 V CB -0.731 31.137 31.823 0.075 0.000 0.650 20 V HN 0.346 nan 8.190 nan 0.000 0.449 21 D N -0.085 120.346 120.400 0.051 0.000 2.133 21 D HA -0.240 4.398 4.640 -0.002 0.000 0.195 21 D C 2.003 178.331 176.300 0.046 0.000 0.997 21 D CA 1.768 55.796 54.000 0.047 0.000 0.840 21 D CB -0.154 40.669 40.800 0.037 0.000 0.947 21 D HN 0.286 nan 8.370 nan 0.000 0.452 22 L N 0.055 121.302 121.223 0.039 0.000 1.970 22 L HA -0.080 4.259 4.340 -0.002 0.000 0.212 22 L C 2.066 178.970 176.870 0.057 0.000 1.071 22 L CA 1.681 56.543 54.840 0.037 0.000 0.751 22 L CB -0.476 41.597 42.059 0.023 0.000 0.889 22 L HN 0.212 nan 8.230 nan 0.000 0.432 23 L N -0.710 120.555 121.223 0.071 0.000 2.552 23 L HA -0.033 4.306 4.340 -0.002 0.000 0.227 23 L C 1.849 178.847 176.870 0.213 0.000 1.146 23 L CA 0.917 55.833 54.840 0.126 0.000 0.858 23 L CB -0.964 41.141 42.059 0.077 0.000 0.969 23 L HN 0.466 nan 8.230 nan 0.000 0.451 24 T N -4.146 110.499 114.554 0.151 0.000 3.194 24 T HA -0.088 4.261 4.350 -0.002 0.000 0.251 24 T C 1.410 176.156 174.700 0.077 0.000 1.132 24 T CA 0.267 62.453 62.100 0.142 0.000 1.028 24 T CB -0.030 68.901 68.868 0.104 0.000 0.976 24 T HN 0.365 nan 8.240 nan 0.000 0.535 25 E N 1.494 121.738 120.200 0.074 0.000 2.153 25 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 25 E C 2.151 178.754 176.600 0.005 0.000 0.988 25 E CA 0.865 57.285 56.400 0.033 0.000 0.811 25 E CB 0.053 29.777 29.700 0.040 0.000 0.746 25 E HN 0.550 nan 8.360 nan 0.000 0.466 26 R N -0.264 120.249 120.500 0.022 0.000 2.308 26 R HA 0.282 4.621 4.340 -0.002 0.000 0.202 26 R C 0.440 176.650 176.300 -0.149 0.000 0.898 26 R CA 0.173 56.240 56.100 -0.055 0.000 1.046 26 R CB 0.630 30.951 30.300 0.035 0.000 1.026 26 R HN -0.005 nan 8.270 nan 0.000 0.512 27 A N 1.358 124.118 122.820 -0.099 0.000 2.386 27 A HA 0.153 4.472 4.320 -0.002 0.000 0.248 27 A C 0.650 178.153 177.584 -0.135 0.000 1.082 27 A CA -0.163 51.815 52.037 -0.098 0.000 0.789 27 A CB 0.589 19.634 19.000 0.075 0.000 1.025 27 A HN 0.000 nan 8.150 nan 0.000 0.490 28 K N 0.043 120.337 120.400 -0.177 0.000 2.168 28 K HA 0.108 4.427 4.320 -0.002 0.000 0.201 28 K C -0.533 175.738 176.600 -0.547 0.000 1.049 28 K CA 1.241 57.284 56.287 -0.407 0.000 0.974 28 K CB -0.053 32.138 32.500 -0.516 0.000 0.792 28 K HN 0.726 nan 8.250 nan 0.000 0.463 29 Y N -0.683 119.606 120.300 -0.018 0.000 2.570 29 Y HA 0.447 4.996 4.550 -0.002 0.000 0.345 29 Y C -0.333 175.541 175.900 -0.044 0.000 1.014 29 Y CA -1.204 56.874 58.100 -0.035 0.000 1.063 29 Y CB 1.981 40.404 38.460 -0.063 0.000 1.272 29 Y HN -0.419 nan 8.280 nan 0.000 0.477 30 V N 2.496 122.485 119.914 0.125 0.000 2.623 30 V HA 0.564 4.683 4.120 -0.002 0.000 0.304 30 V C -1.240 174.869 176.094 0.025 0.000 1.054 30 V CA -0.843 61.488 62.300 0.052 0.000 0.882 30 V CB 1.857 33.723 31.823 0.072 0.000 1.002 30 V HN 0.536 nan 8.190 nan 0.000 0.424 31 V N 4.862 124.748 119.914 -0.046 0.000 2.444 31 V HA 0.580 4.699 4.120 -0.002 0.000 0.294 31 V C -0.053 176.169 176.094 0.214 0.000 1.022 31 V CA -0.918 61.403 62.300 0.034 0.000 0.850 31 V CB 1.908 33.671 31.823 -0.100 0.000 0.992 31 V HN 0.704 nan 8.190 nan 0.000 0.426 32 R N 3.043 123.634 120.500 0.151 0.000 2.308 32 R HA 0.341 4.679 4.340 -0.002 0.000 0.305 32 R C -0.063 176.321 176.300 0.140 0.000 1.053 32 R CA -0.154 55.985 56.100 0.064 0.000 0.957 32 R CB 1.146 31.450 30.300 0.008 0.000 1.022 32 R HN 0.934 nan 8.270 nan 0.000 0.461 33 Y N -0.599 119.816 120.300 0.192 0.000 2.471 33 Y HA 0.255 4.804 4.550 -0.002 0.000 0.249 33 Y C -0.298 175.696 175.900 0.156 0.000 1.116 33 Y CA -0.648 57.562 58.100 0.183 0.000 1.240 33 Y CB 0.581 39.167 38.460 0.210 0.000 1.251 33 Y HN 0.400 nan 8.280 nan 0.000 0.527 34 Q N -0.027 119.693 119.800 -0.133 0.000 2.575 34 Q HA 0.692 5.031 4.340 -0.002 0.000 0.290 34 Q C -0.089 175.928 176.000 0.028 0.000 0.963 34 Q CA -0.838 54.996 55.803 0.051 0.000 0.783 34 Q CB 1.499 30.299 28.738 0.103 0.000 1.467 34 Q HN 0.745 nan 8.270 nan 0.000 0.402 35 G N -1.010 107.899 108.800 0.181 0.000 2.660 35 G HA2 0.365 4.324 3.960 -0.002 0.000 0.215 35 G HA3 0.365 4.324 3.960 -0.002 0.000 0.215 35 G C -0.042 174.934 174.900 0.127 0.000 1.345 35 G CA 0.129 45.321 45.100 0.153 0.000 0.877 35 G HN 1.617 nan 8.290 nan 0.000 0.549 36 G N -2.775 106.072 108.800 0.077 0.000 3.111 36 G HA2 0.627 4.586 3.960 -0.002 0.000 0.158 36 G HA3 0.627 4.586 3.960 -0.002 0.000 0.158 36 G C 0.528 175.495 174.900 0.111 0.000 1.161 36 G CA 0.852 46.008 45.100 0.093 0.000 1.025 36 G HN 1.815 nan 8.290 nan 0.000 0.619 37 H N 1.117 120.182 119.070 -0.009 0.000 2.537 37 H HA 0.134 4.689 4.556 -0.002 0.000 0.295 37 H C 1.069 176.414 175.328 0.030 0.000 1.054 37 H CA 0.500 56.559 56.048 0.018 0.000 1.156 37 H CB -0.490 29.269 29.762 -0.005 0.000 1.468 37 H HN 0.378 nan 8.280 nan 0.000 0.551 38 N N 1.168 119.784 118.700 -0.140 0.000 2.409 38 N HA 0.007 4.746 4.740 -0.002 0.000 0.179 38 N C 0.769 176.299 175.510 0.034 0.000 1.032 38 N CA 0.507 53.497 53.050 -0.100 0.000 0.898 38 N CB -0.199 38.244 38.487 -0.073 0.000 0.971 38 N HN 0.347 nan 8.380 nan 0.000 0.441 39 A N -0.004 122.843 122.820 0.045 0.000 2.407 39 A HA 0.627 4.946 4.320 -0.002 0.000 0.248 39 A C 0.512 178.168 177.584 0.121 0.000 1.082 39 A CA 0.032 52.096 52.037 0.045 0.000 0.785 39 A CB 0.109 18.991 19.000 -0.197 0.000 1.020 39 A HN 0.361 nan 8.150 nan 0.000 0.489 40 G N 1.253 110.154 108.800 0.170 0.000 3.003 40 G HA2 0.531 4.490 3.960 -0.002 0.000 0.293 40 G HA3 0.531 4.490 3.960 -0.002 0.000 0.293 40 G C -0.847 174.165 174.900 0.188 0.000 1.553 40 G CA -0.362 44.777 45.100 0.065 0.000 1.078 40 G HN 0.836 nan 8.290 nan 0.000 0.550 41 H N 2.022 121.008 119.070 -0.140 0.000 2.581 41 H HA 0.318 4.873 4.556 -0.002 0.000 0.308 41 H C -0.273 175.008 175.328 -0.077 0.000 1.040 41 H CA -0.633 55.371 56.048 -0.073 0.000 1.231 41 H CB 1.549 31.281 29.762 -0.051 0.000 1.396 41 H HN 0.312 nan 8.280 nan 0.000 0.467 42 T N 5.192 119.781 114.554 0.057 0.000 2.743 42 T HA 0.241 4.590 4.350 -0.002 0.000 0.293 42 T C 0.001 174.720 174.700 0.031 0.000 0.945 42 T CA -0.688 61.432 62.100 0.032 0.000 1.030 42 T CB 0.632 69.523 68.868 0.039 0.000 0.912 42 T HN 0.143 nan 8.240 nan 0.000 0.483 43 L N 3.654 124.894 121.223 0.029 0.000 2.334 43 L HA 0.695 5.034 4.340 -0.002 0.000 0.276 43 L C -0.399 176.489 176.870 0.030 0.000 1.014 43 L CA -0.648 54.209 54.840 0.029 0.000 0.815 43 L CB 2.040 44.116 42.059 0.028 0.000 1.268 43 L HN 0.409 nan 8.230 nan 0.000 0.428 44 V N 4.334 124.267 119.914 0.032 0.000 2.509 44 V HA 0.433 4.552 4.120 -0.002 0.000 0.289 44 V C -0.879 175.235 176.094 0.033 0.000 1.026 44 V CA -0.330 61.992 62.300 0.037 0.000 0.872 44 V CB 1.702 33.554 31.823 0.049 0.000 1.017 44 V HN 0.452 nan 8.190 nan 0.000 0.436 45 I N 4.804 125.392 120.570 0.030 0.000 2.354 45 I HA 0.514 4.683 4.170 -0.002 0.000 0.286 45 I C 0.476 176.610 176.117 0.029 0.000 1.007 45 I CA -0.194 61.122 61.300 0.027 0.000 1.167 45 I CB 1.190 39.203 38.000 0.022 0.000 1.320 45 I HN 0.564 nan 8.210 nan 0.000 0.458 46 N N 5.430 124.148 118.700 0.031 0.000 2.714 46 N HA -0.212 4.527 4.740 -0.002 0.000 0.252 46 N C 1.144 176.676 175.510 0.037 0.000 1.014 46 N CA 1.378 54.448 53.050 0.033 0.000 0.735 46 N CB -0.980 37.523 38.487 0.026 0.000 0.924 46 N HN 1.132 nan 8.380 nan 0.000 0.540 47 G N -0.985 107.842 108.800 0.046 0.000 2.304 47 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.252 47 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.252 47 G C -0.073 174.850 174.900 0.037 0.000 1.014 47 G CA 0.592 45.720 45.100 0.046 0.000 0.619 47 G HN 0.677 nan 8.290 nan 0.000 0.525 48 E N 1.007 121.226 120.200 0.031 0.000 2.259 48 E HA 0.475 4.824 4.350 -0.002 0.000 0.281 48 E C 0.229 176.846 176.600 0.029 0.000 1.037 48 E CA -0.475 55.941 56.400 0.027 0.000 0.854 48 E CB 0.356 30.069 29.700 0.022 0.000 1.051 48 E HN 0.352 nan 8.360 nan 0.000 0.409 49 K N 2.627 123.044 120.400 0.029 0.000 2.130 49 K HA 0.300 4.619 4.320 -0.002 0.000 0.268 49 K C -1.307 175.309 176.600 0.025 0.000 0.983 49 K CA -0.263 56.042 56.287 0.030 0.000 0.893 49 K CB 1.468 33.988 32.500 0.033 0.000 1.066 49 K HN 0.371 nan 8.250 nan 0.000 0.450 50 T N 2.436 117.004 114.554 0.023 0.000 2.971 50 T HA 0.336 4.685 4.350 -0.002 0.000 0.304 50 T C -1.461 173.241 174.700 0.002 0.000 1.038 50 T CA -0.698 61.411 62.100 0.015 0.000 1.007 50 T CB 1.517 70.393 68.868 0.013 0.000 1.055 50 T HN 0.269 nan 8.240 nan 0.000 0.451 51 V N 4.679 124.582 119.914 -0.018 0.000 2.378 51 V HA 0.492 4.611 4.120 -0.002 0.000 0.288 51 V C -0.287 175.673 176.094 -0.222 0.000 1.016 51 V CA -0.760 61.483 62.300 -0.094 0.000 0.840 51 V CB 1.170 32.956 31.823 -0.062 0.000 0.994 51 V HN 0.718 nan 8.190 nan 0.000 0.431 52 L N 3.908 124.983 121.223 -0.246 0.000 2.375 52 L HA 0.610 4.949 4.340 -0.002 0.000 0.268 52 L C 0.544 177.098 176.870 -0.526 0.000 1.058 52 L CA -0.318 54.372 54.840 -0.250 0.000 0.803 52 L CB 1.402 43.402 42.059 -0.097 0.000 1.212 52 L HN 0.710 nan 8.230 nan 0.000 0.451 53 H N 0.239 119.283 119.070 -0.044 0.000 2.162 53 H HA 0.124 4.679 4.556 -0.002 0.000 0.228 53 H C 0.951 176.226 175.328 -0.087 0.000 0.941 53 H CA 0.047 56.060 56.048 -0.059 0.000 1.213 53 H CB 0.239 30.022 29.762 0.035 0.000 1.318 53 H HN 0.426 nan 8.280 nan 0.000 0.496 54 L N 0.642 121.927 121.223 0.103 0.000 2.298 54 L HA 0.321 4.660 4.340 -0.002 0.000 0.209 54 L C 0.097 176.960 176.870 -0.011 0.000 1.084 54 L CA 0.913 55.775 54.840 0.036 0.000 0.816 54 L CB 0.108 42.188 42.059 0.035 0.000 0.967 54 L HN 0.130 nan 8.230 nan 0.000 0.460 55 I N 2.234 122.799 120.570 -0.008 0.000 2.471 55 I HA 0.142 4.311 4.170 -0.002 0.000 0.286 55 I C -1.805 174.304 176.117 -0.012 0.000 1.079 55 I CA -1.776 59.520 61.300 -0.006 0.000 1.398 55 I CB 0.437 38.439 38.000 0.004 0.000 1.403 55 I HN 0.080 nan 8.210 nan 0.000 0.530 56 P HA -0.004 nan 4.420 nan 0.000 0.267 56 P C 0.254 177.579 177.300 0.043 0.000 1.201 56 P CA 0.147 63.266 63.100 0.032 0.000 0.775 56 P CB 0.511 32.240 31.700 0.048 0.000 0.854 57 S N 1.093 116.839 115.700 0.075 0.000 2.555 57 S HA -0.014 4.455 4.470 -0.002 0.000 0.230 57 S C 1.842 176.478 174.600 0.059 0.000 0.978 57 S CA 1.026 59.272 58.200 0.077 0.000 0.934 57 S CB -0.674 62.595 63.200 0.114 0.000 0.766 57 S HN 0.729 nan 8.310 nan 0.000 0.533 58 G N 0.606 109.440 108.800 0.056 0.000 2.985 58 G HA2 0.035 3.994 3.960 -0.002 0.000 0.209 58 G HA3 0.035 3.994 3.960 -0.002 0.000 0.209 58 G C 1.042 175.960 174.900 0.030 0.000 1.165 58 G CA -0.236 44.891 45.100 0.045 0.000 0.776 58 G HN 0.460 nan 8.290 nan 0.000 0.541 59 I N 0.658 121.245 120.570 0.029 0.000 2.657 59 I HA -0.036 4.133 4.170 -0.002 0.000 0.261 59 I C 2.025 178.150 176.117 0.014 0.000 1.212 59 I CA 0.938 62.249 61.300 0.020 0.000 1.453 59 I CB 0.173 38.184 38.000 0.018 0.000 1.092 59 I HN 0.125 nan 8.210 nan 0.000 0.452 60 L N 0.277 121.510 121.223 0.016 0.000 2.592 60 L HA 0.140 4.479 4.340 -0.002 0.000 0.227 60 L C 0.429 177.303 176.870 0.007 0.000 1.127 60 L CA 0.047 54.895 54.840 0.012 0.000 0.884 60 L CB -0.493 41.575 42.059 0.015 0.000 1.065 60 L HN 0.042 nan 8.230 nan 0.000 0.457 61 R N 0.745 121.249 120.500 0.005 0.000 2.310 61 R HA 0.141 4.480 4.340 -0.002 0.000 0.324 61 R C 0.670 176.962 176.300 -0.014 0.000 0.955 61 R CA -0.285 55.813 56.100 -0.003 0.000 0.830 61 R CB 1.357 31.656 30.300 -0.001 0.000 1.154 61 R HN 0.041 nan 8.270 nan 0.000 0.458 62 E N 2.400 122.589 120.200 -0.018 0.000 2.338 62 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 62 E C 0.772 177.347 176.600 -0.042 0.000 1.007 62 E CA 1.844 58.229 56.400 -0.025 0.000 0.849 62 E CB -0.138 29.549 29.700 -0.021 0.000 0.774 62 E HN 0.728 nan 8.360 nan 0.000 0.506 63 N N 0.053 118.723 118.700 -0.050 0.000 2.457 63 N HA -0.034 4.705 4.740 -0.002 0.000 0.180 63 N C -0.097 175.349 175.510 -0.107 0.000 1.050 63 N CA 0.570 53.574 53.050 -0.077 0.000 0.906 63 N CB 0.213 38.653 38.487 -0.078 0.000 0.968 63 N HN 0.027 nan 8.380 nan 0.000 0.445 64 V N 0.227 120.091 119.914 -0.082 0.000 2.612 64 V HA 0.310 4.429 4.120 -0.002 0.000 0.301 64 V C 0.021 176.069 176.094 -0.076 0.000 1.046 64 V CA -0.755 61.486 62.300 -0.098 0.000 0.946 64 V CB 1.702 33.500 31.823 -0.041 0.000 1.003 64 V HN 0.154 nan 8.190 nan 0.000 0.459 65 T N 2.775 117.272 114.554 -0.095 0.000 2.756 65 T HA 0.292 4.641 4.350 -0.002 0.000 0.290 65 T C 0.051 174.814 174.700 0.105 0.000 0.985 65 T CA -0.153 61.955 62.100 0.013 0.000 0.955 65 T CB 0.894 69.797 68.868 0.058 0.000 0.930 65 T HN 0.640 nan 8.240 nan 0.000 0.451 66 S N 3.691 119.438 115.700 0.077 0.000 2.513 66 S HA 0.519 4.988 4.470 -0.002 0.000 0.276 66 S C 0.010 174.662 174.600 0.087 0.000 1.254 66 S CA -0.586 57.661 58.200 0.078 0.000 1.053 66 S CB 0.193 63.423 63.200 0.050 0.000 0.958 66 S HN 0.520 nan 8.310 nan 0.000 0.491 67 I N 3.410 124.031 120.570 0.086 0.000 2.498 67 I HA 0.429 4.598 4.170 -0.002 0.000 0.290 67 I C -0.726 175.432 176.117 0.068 0.000 1.032 67 I CA -0.549 60.793 61.300 0.071 0.000 1.073 67 I CB 1.776 39.808 38.000 0.054 0.000 1.251 67 I HN 0.445 nan 8.210 nan 0.000 0.426 68 I N 5.134 125.742 120.570 0.063 0.000 2.306 68 I HA 0.297 4.466 4.170 -0.002 0.000 0.288 68 I C 0.919 177.087 176.117 0.084 0.000 1.036 68 I CA -0.242 61.097 61.300 0.065 0.000 1.221 68 I CB 1.168 39.194 38.000 0.043 0.000 1.385 68 I HN 0.656 nan 8.210 nan 0.000 0.472 69 G N 4.580 113.454 108.800 0.122 0.000 2.606 69 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.252 69 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.252 69 G C 1.108 176.089 174.900 0.134 0.000 1.206 69 G CA -0.514 44.676 45.100 0.150 0.000 0.861 69 G HN 0.812 nan 8.290 nan 0.000 0.561 70 N N 0.519 119.297 118.700 0.129 0.000 2.348 70 N HA -0.132 4.607 4.740 -0.002 0.000 0.185 70 N C 1.881 177.473 175.510 0.137 0.000 1.019 70 N CA 1.376 54.495 53.050 0.115 0.000 0.880 70 N CB -0.287 38.264 38.487 0.106 0.000 0.965 70 N HN 0.518 nan 8.380 nan 0.000 0.437 71 G N 0.852 109.760 108.800 0.179 0.000 2.484 71 G HA2 0.019 3.978 3.960 -0.002 0.000 0.218 71 G HA3 0.019 3.978 3.960 -0.002 0.000 0.218 71 G C 0.624 175.664 174.900 0.233 0.000 1.130 71 G CA -0.005 45.231 45.100 0.226 0.000 0.784 71 G HN 0.205 nan 8.290 nan 0.000 0.543 72 V N 1.434 121.438 119.914 0.150 0.000 2.637 72 V HA 0.246 4.365 4.120 -0.002 0.000 0.296 72 V C 0.546 176.641 176.094 0.002 0.000 1.046 72 V CA -0.691 61.666 62.300 0.096 0.000 1.066 72 V CB 1.468 33.327 31.823 0.061 0.000 0.968 72 V HN 0.220 nan 8.190 nan 0.000 0.483 73 V N 4.862 124.719 119.914 -0.095 0.000 2.385 73 V HA 0.562 4.681 4.120 -0.002 0.000 0.269 73 V C -0.465 175.578 176.094 -0.086 0.000 1.043 73 V CA -0.687 61.468 62.300 -0.242 0.000 0.906 73 V CB 1.100 32.590 31.823 -0.554 0.000 0.995 73 V HN 0.617 nan 8.190 nan 0.000 0.467 74 L N 4.673 125.857 121.223 -0.065 0.000 2.287 74 L HA 0.673 5.012 4.340 -0.002 0.000 0.287 74 L C 0.249 177.084 176.870 -0.059 0.000 1.022 74 L CA -0.109 54.706 54.840 -0.040 0.000 0.814 74 L CB 1.401 43.445 42.059 -0.026 0.000 1.217 74 L HN 0.836 nan 8.230 nan 0.000 0.420 75 S N 6.717 122.350 115.700 -0.112 0.000 2.415 75 S HA 0.473 4.942 4.470 -0.002 0.000 0.313 75 S C -1.714 172.786 174.600 -0.168 0.000 1.067 75 S CA -1.221 56.876 58.200 -0.171 0.000 1.099 75 S CB 0.716 63.678 63.200 -0.397 0.000 0.991 75 S HN 0.660 nan 8.310 nan 0.000 0.491 76 P HA -0.141 nan 4.420 nan 0.000 0.217 76 P C 1.332 178.567 177.300 -0.108 0.000 1.151 76 P CA 1.498 64.541 63.100 -0.096 0.000 0.849 76 P CB 0.126 31.782 31.700 -0.075 0.000 0.787 77 A N -0.233 122.516 122.820 -0.118 0.000 1.873 77 A HA -0.087 4.232 4.320 -0.002 0.000 0.215 77 A C 2.324 179.820 177.584 -0.146 0.000 1.186 77 A CA 2.067 54.037 52.037 -0.111 0.000 0.616 77 A CB -1.603 17.340 19.000 -0.095 0.000 0.823 77 A HN 0.188 nan 8.150 nan 0.000 0.442 78 A N -0.397 122.272 122.820 -0.251 0.000 1.865 78 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 78 A C 2.142 179.620 177.584 -0.176 0.000 1.191 78 A CA 1.850 53.702 52.037 -0.309 0.000 0.623 78 A CB -0.816 17.726 19.000 -0.764 0.000 0.826 78 A HN 0.667 nan 8.150 nan 0.000 0.444 79 L N -0.587 120.540 121.223 -0.161 0.000 1.971 79 L HA -0.238 4.101 4.340 -0.002 0.000 0.215 79 L C 2.513 179.344 176.870 -0.064 0.000 1.072 79 L CA 2.434 57.219 54.840 -0.091 0.000 0.758 79 L CB -0.609 41.401 42.059 -0.081 0.000 0.889 79 L HN 0.364 nan 8.230 nan 0.000 0.433 80 M N -0.480 119.079 119.600 -0.069 0.000 2.073 80 M HA -0.282 4.197 4.480 -0.002 0.000 0.258 80 M C 2.317 178.593 176.300 -0.040 0.000 1.070 80 M CA 2.094 57.363 55.300 -0.052 0.000 1.103 80 M CB -1.362 31.204 32.600 -0.056 0.000 1.321 80 M HN 0.375 nan 8.290 nan 0.000 0.405 81 K N 0.474 120.846 120.400 -0.046 0.000 2.020 81 K HA -0.213 4.106 4.320 -0.002 0.000 0.212 81 K C 1.839 178.432 176.600 -0.012 0.000 1.050 81 K CA 1.944 58.213 56.287 -0.031 0.000 0.929 81 K CB -0.096 32.380 32.500 -0.039 0.000 0.714 81 K HN 0.386 nan 8.250 nan 0.000 0.443 82 E N 0.250 120.445 120.200 -0.007 0.000 2.077 82 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 82 E C 2.066 178.671 176.600 0.008 0.000 0.989 82 E CA 1.487 57.899 56.400 0.020 0.000 0.800 82 E CB -0.101 29.620 29.700 0.035 0.000 0.746 82 E HN 0.406 nan 8.360 nan 0.000 0.452 83 M N 0.886 120.483 119.600 -0.006 0.000 2.108 83 M HA -0.224 4.255 4.480 -0.002 0.000 0.261 83 M C 2.268 178.564 176.300 -0.006 0.000 1.066 83 M CA 1.481 56.776 55.300 -0.008 0.000 1.107 83 M CB 0.093 32.683 32.600 -0.017 0.000 1.356 83 M HN -0.142 nan 8.290 nan 0.000 0.406 84 K N 0.606 121.001 120.400 -0.009 0.000 2.026 84 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 84 K C 1.635 178.235 176.600 -0.001 0.000 1.048 84 K CA 2.049 58.332 56.287 -0.007 0.000 0.929 84 K CB -0.377 32.116 32.500 -0.011 0.000 0.713 84 K HN 0.560 nan 8.250 nan 0.000 0.439 85 E N 0.459 120.662 120.200 0.005 0.000 2.118 85 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 85 E C 2.142 178.749 176.600 0.011 0.000 0.992 85 E CA 1.079 57.485 56.400 0.011 0.000 0.804 85 E CB -0.078 29.634 29.700 0.021 0.000 0.741 85 E HN 0.244 nan 8.360 nan 0.000 0.458 86 L N 0.596 121.825 121.223 0.011 0.000 2.131 86 L HA -0.108 4.231 4.340 -0.002 0.000 0.206 86 L C 2.262 179.135 176.870 0.006 0.000 1.087 86 L CA 0.922 55.768 54.840 0.010 0.000 0.767 86 L CB -0.239 41.826 42.059 0.010 0.000 0.917 86 L HN 0.056 nan 8.230 nan 0.000 0.441 87 E N 0.305 120.506 120.200 0.003 0.000 2.051 87 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 87 E C 1.616 178.216 176.600 0.001 0.000 0.991 87 E CA 1.323 57.723 56.400 0.000 0.000 0.799 87 E CB -0.052 29.646 29.700 -0.003 0.000 0.748 87 E HN 0.404 nan 8.360 nan 0.000 0.449 88 D N 0.223 120.624 120.400 0.001 0.000 2.311 88 D HA -0.121 4.518 4.640 -0.002 0.000 0.212 88 D C 1.050 177.352 176.300 0.003 0.000 0.972 88 D CA 0.903 54.904 54.000 0.001 0.000 0.887 88 D CB -0.056 40.745 40.800 0.002 0.000 0.915 88 D HN 0.085 nan 8.370 nan 0.000 0.497 89 R N -0.677 119.826 120.500 0.005 0.000 2.466 89 R HA 0.290 4.629 4.340 -0.002 0.000 0.279 89 R C 1.111 177.414 176.300 0.005 0.000 0.976 89 R CA 0.335 56.438 56.100 0.006 0.000 1.081 89 R CB 0.540 30.845 30.300 0.009 0.000 1.215 89 R HN 0.068 nan 8.270 nan 0.000 0.546 90 G N 1.326 110.128 108.800 0.003 0.000 2.184 90 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.264 90 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.264 90 G C 0.048 174.949 174.900 0.002 0.000 0.975 90 G CA -0.146 44.955 45.100 0.002 0.000 0.642 90 G HN 0.220 nan 8.290 nan 0.000 0.536 91 I N 2.797 123.369 120.570 0.003 0.000 2.301 91 I HA 0.315 4.484 4.170 -0.002 0.000 0.292 91 I C -1.484 174.634 176.117 0.001 0.000 1.046 91 I CA -2.503 58.798 61.300 0.003 0.000 1.282 91 I CB 1.320 39.324 38.000 0.005 0.000 1.409 91 I HN -0.100 nan 8.210 nan 0.000 0.484 92 P HA 0.034 nan 4.420 nan 0.000 0.235 92 P C 1.225 178.525 177.300 0.000 0.000 1.765 92 P CA 0.055 63.155 63.100 -0.001 0.000 1.034 92 P CB 0.217 31.916 31.700 -0.002 0.000 1.984 93 V N 3.046 122.960 119.914 0.001 0.000 2.236 93 V HA -0.337 3.782 4.120 -0.002 0.000 0.255 93 V C 2.626 178.722 176.094 0.004 0.000 1.068 93 V CA 2.278 64.580 62.300 0.003 0.000 1.044 93 V CB -1.188 30.636 31.823 0.001 0.000 0.653 93 V HN 0.397 nan 8.190 nan 0.000 0.448 94 R N -0.187 120.313 120.500 0.000 0.000 2.159 94 R HA -0.176 4.163 4.340 -0.002 0.000 0.237 94 R C 2.146 178.450 176.300 0.006 0.000 1.131 94 R CA 1.582 57.683 56.100 0.001 0.000 0.982 94 R CB -0.335 29.962 30.300 -0.004 0.000 0.868 94 R HN 0.676 nan 8.270 nan 0.000 0.453 95 E N 0.127 120.329 120.200 0.005 0.000 2.285 95 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 95 E C 1.556 178.162 176.600 0.009 0.000 0.997 95 E CA 0.623 57.026 56.400 0.005 0.000 0.845 95 E CB 0.238 29.938 29.700 0.000 0.000 0.782 95 E HN 0.352 nan 8.360 nan 0.000 0.491 96 R N -0.078 120.428 120.500 0.010 0.000 2.335 96 R HA 0.198 4.537 4.340 -0.002 0.000 0.210 96 R C 0.089 176.406 176.300 0.028 0.000 0.892 96 R CA -0.202 55.907 56.100 0.014 0.000 1.048 96 R CB 0.499 30.803 30.300 0.008 0.000 1.067 96 R HN -0.033 nan 8.270 nan 0.000 0.524 97 L N 1.523 122.762 121.223 0.027 0.000 2.295 97 L HA 0.479 4.818 4.340 -0.002 0.000 0.285 97 L C -1.109 175.784 176.870 0.039 0.000 1.035 97 L CA -0.443 54.416 54.840 0.033 0.000 0.806 97 L CB 1.204 43.276 42.059 0.021 0.000 1.214 97 L HN -0.085 nan 8.230 nan 0.000 0.426 98 L N 5.524 126.777 121.223 0.051 0.000 2.371 98 L HA 0.703 5.042 4.340 -0.002 0.000 0.262 98 L C -1.201 175.699 176.870 0.050 0.000 1.006 98 L CA -0.980 53.892 54.840 0.054 0.000 0.818 98 L CB 2.126 44.226 42.059 0.068 0.000 1.354 98 L HN 0.632 nan 8.230 nan 0.000 0.415 99 L N -0.912 120.341 121.223 0.050 0.000 2.479 99 L HA 0.702 5.041 4.340 -0.002 0.000 0.255 99 L C -0.456 176.452 176.870 0.062 0.000 1.026 99 L CA -0.543 54.328 54.840 0.051 0.000 0.842 99 L CB 1.805 43.887 42.059 0.038 0.000 1.444 99 L HN 0.397 nan 8.230 nan 0.000 0.409 100 S N -0.506 115.234 115.700 0.066 0.000 2.562 100 S HA 0.286 4.755 4.470 -0.002 0.000 0.275 100 S C 0.891 175.542 174.600 0.085 0.000 1.281 100 S CA 0.209 58.453 58.200 0.074 0.000 1.045 100 S CB 0.687 63.933 63.200 0.077 0.000 0.962 100 S HN 0.939 nan 8.310 nan 0.000 0.503 101 E N 3.661 123.920 120.200 0.099 0.000 2.347 101 E HA 0.018 4.367 4.350 -0.002 0.000 0.196 101 E C 1.400 178.062 176.600 0.105 0.000 1.008 101 E CA 0.852 57.328 56.400 0.127 0.000 0.852 101 E CB -0.172 29.613 29.700 0.140 0.000 0.783 101 E HN 0.612 nan 8.360 nan 0.000 0.505 102 A N 0.857 123.729 122.820 0.086 0.000 2.208 102 A HA 0.095 4.414 4.320 -0.002 0.000 0.209 102 A C 0.942 178.572 177.584 0.076 0.000 1.161 102 A CA -0.201 51.885 52.037 0.081 0.000 0.782 102 A CB -0.351 18.695 19.000 0.075 0.000 0.816 102 A HN 0.387 nan 8.150 nan 0.000 0.477 103 C N 1.840 121.182 119.300 0.070 0.000 2.633 103 C HA 0.295 4.754 4.460 -0.002 0.000 0.415 103 C C -2.092 172.918 174.990 0.034 0.000 1.393 103 C CA -0.773 58.273 59.018 0.048 0.000 1.700 103 C CB -0.221 27.541 27.740 0.038 0.000 2.541 103 C HN 0.373 nan 8.230 nan 0.000 0.603 104 P HA 0.282 nan 4.420 nan 0.000 0.274 104 P C -0.696 176.591 177.300 -0.021 0.000 1.231 104 P CA -0.074 63.020 63.100 -0.011 0.000 0.790 104 P CB 0.432 32.075 31.700 -0.094 0.000 0.951 105 L N 2.876 124.124 121.223 0.042 0.000 2.289 105 L HA 0.410 4.749 4.340 -0.002 0.000 0.285 105 L C 0.338 177.234 176.870 0.042 0.000 1.049 105 L CA -0.478 54.395 54.840 0.055 0.000 0.804 105 L CB 0.509 42.653 42.059 0.141 0.000 1.195 105 L HN 0.214 nan 8.230 nan 0.000 0.428 106 I N 4.900 125.468 120.570 -0.002 0.000 2.291 106 I HA 0.297 4.466 4.170 -0.002 0.000 0.290 106 I C -0.139 176.018 176.117 0.068 0.000 1.050 106 I CA -0.125 61.196 61.300 0.034 0.000 1.245 106 I CB 0.670 38.670 38.000 0.000 0.000 1.405 106 I HN 0.411 nan 8.210 nan 0.000 0.478 107 L N 4.834 126.086 121.223 0.049 0.000 2.304 107 L HA 0.401 4.740 4.340 -0.002 0.000 0.268 107 L C 0.960 177.570 176.870 -0.433 0.000 1.010 107 L CA -0.722 53.951 54.840 -0.278 0.000 0.813 107 L CB 1.227 43.052 42.059 -0.391 0.000 1.315 107 L HN 0.409 nan 8.230 nan 0.000 0.445 108 D N -0.245 120.002 120.400 -0.255 0.000 2.191 108 D HA -0.285 4.354 4.640 -0.002 0.000 0.190 108 D C 1.789 177.998 176.300 -0.152 0.000 1.007 108 D CA 2.477 56.392 54.000 -0.141 0.000 0.865 108 D CB -0.186 40.601 40.800 -0.021 0.000 0.929 108 D HN 0.626 nan 8.370 nan 0.000 0.447 109 Y N -1.416 118.804 120.300 -0.133 0.000 2.256 109 Y HA -0.112 4.437 4.550 -0.002 0.000 0.288 109 Y C 2.159 177.925 175.900 -0.223 0.000 1.155 109 Y CA 1.336 59.330 58.100 -0.177 0.000 1.203 109 Y CB -1.280 37.067 38.460 -0.188 0.000 0.980 109 Y HN 0.219 nan 8.280 nan 0.000 0.530 110 H N 0.027 118.904 119.070 -0.322 0.000 2.352 110 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 110 H C 2.232 177.490 175.328 -0.117 0.000 1.097 110 H CA 1.772 57.693 56.048 -0.212 0.000 1.311 110 H CB -0.137 29.468 29.762 -0.261 0.000 1.377 110 H HN 0.267 nan 8.280 nan 0.000 0.504 111 V N 0.797 120.714 119.914 0.005 0.000 2.343 111 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 111 V C 2.600 178.683 176.094 -0.019 0.000 1.051 111 V CA 1.538 63.836 62.300 -0.004 0.000 1.036 111 V CB -0.928 30.892 31.823 -0.004 0.000 0.654 111 V HN 0.572 nan 8.190 nan 0.000 0.451 112 A N 0.008 122.818 122.820 -0.016 0.000 1.851 112 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 112 A C 2.235 179.778 177.584 -0.069 0.000 1.195 112 A CA 2.112 54.136 52.037 -0.022 0.000 0.622 112 A CB -0.713 18.296 19.000 0.015 0.000 0.831 112 A HN 0.471 nan 8.150 nan 0.000 0.444 113 L N -0.523 120.663 121.223 -0.061 0.000 2.013 113 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 113 L C 2.576 179.358 176.870 -0.146 0.000 1.073 113 L CA 1.926 56.693 54.840 -0.121 0.000 0.753 113 L CB -0.707 41.336 42.059 -0.027 0.000 0.890 113 L HN 0.492 nan 8.230 nan 0.000 0.432 114 D N 0.273 120.634 120.400 -0.065 0.000 2.106 114 D HA -0.206 4.433 4.640 -0.002 0.000 0.191 114 D C 1.797 178.051 176.300 -0.077 0.000 0.997 114 D CA 1.834 55.802 54.000 -0.054 0.000 0.834 114 D CB -0.171 40.613 40.800 -0.026 0.000 0.956 114 D HN 0.421 nan 8.370 nan 0.000 0.448 115 N N 0.082 118.738 118.700 -0.074 0.000 2.069 115 N HA -0.162 4.577 4.740 -0.002 0.000 0.191 115 N C 1.979 177.428 175.510 -0.102 0.000 1.031 115 N CA 1.264 54.273 53.050 -0.067 0.000 0.852 115 N CB -0.136 38.321 38.487 -0.049 0.000 1.018 115 N HN 0.150 nan 8.380 nan 0.000 0.423 116 A N 2.422 125.133 122.820 -0.182 0.000 1.849 116 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 116 A C 2.134 179.549 177.584 -0.281 0.000 1.202 116 A CA 1.459 53.316 52.037 -0.300 0.000 0.629 116 A CB -0.592 18.012 19.000 -0.660 0.000 0.834 116 A HN 0.218 nan 8.150 nan 0.000 0.447 117 R N -0.771 119.524 120.500 -0.342 0.000 2.096 117 R HA -0.199 4.140 4.340 -0.002 0.000 0.240 117 R C 2.106 178.394 176.300 -0.021 0.000 1.139 117 R CA 1.688 57.721 56.100 -0.112 0.000 0.952 117 R CB -0.706 29.558 30.300 -0.060 0.000 0.854 117 R HN 0.645 nan 8.270 nan 0.000 0.436 118 E N 1.104 121.280 120.200 -0.040 0.000 2.130 118 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 118 E C 1.882 178.486 176.600 0.006 0.000 0.998 118 E CA 1.572 57.966 56.400 -0.010 0.000 0.806 118 E CB -0.011 29.679 29.700 -0.016 0.000 0.738 118 E HN 0.202 nan 8.360 nan 0.000 0.459 119 K N -0.808 119.591 120.400 -0.002 0.000 2.025 119 K HA -0.033 4.286 4.320 -0.002 0.000 0.207 119 K C 2.064 178.690 176.600 0.043 0.000 1.049 119 K CA 0.973 57.270 56.287 0.017 0.000 0.933 119 K CB -0.228 32.279 32.500 0.011 0.000 0.714 119 K HN 0.177 nan 8.250 nan 0.000 0.438 120 A N 1.389 124.253 122.820 0.073 0.000 1.958 120 A HA -0.230 4.089 4.320 -0.002 0.000 0.221 120 A C 1.959 179.595 177.584 0.087 0.000 1.178 120 A CA 1.735 53.842 52.037 0.117 0.000 0.642 120 A CB -0.518 18.627 19.000 0.241 0.000 0.816 120 A HN 0.302 nan 8.150 nan 0.000 0.453 121 R N -0.847 119.696 120.500 0.070 0.000 2.285 121 R HA 0.150 4.489 4.340 -0.002 0.000 0.213 121 R C 1.716 178.047 176.300 0.052 0.000 1.068 121 R CA 0.440 56.575 56.100 0.057 0.000 1.004 121 R CB -0.611 29.715 30.300 0.044 0.000 0.873 121 R HN 0.673 nan 8.270 nan 0.000 0.467 122 G N 0.745 109.571 108.800 0.044 0.000 2.661 122 G HA2 -0.468 3.491 3.960 -0.002 0.000 0.327 122 G HA3 -0.468 3.491 3.960 -0.002 0.000 0.327 122 G C 1.028 175.951 174.900 0.039 0.000 1.320 122 G CA 0.727 45.849 45.100 0.036 0.000 0.997 122 G HN 0.406 nan 8.290 nan 0.000 0.543 123 A N -0.113 122.728 122.820 0.036 0.000 2.076 123 A HA 0.079 4.398 4.320 -0.002 0.000 0.220 123 A C 1.835 179.452 177.584 0.056 0.000 1.160 123 A CA 2.654 54.712 52.037 0.035 0.000 0.653 123 A CB -0.443 18.573 19.000 0.027 0.000 0.801 123 A HN 1.527 nan 8.150 nan 0.000 0.455 124 K N -0.254 120.191 120.400 0.075 0.000 2.965 124 K HA 0.675 4.994 4.320 -0.002 0.000 0.216 124 K C 0.023 176.713 176.600 0.149 0.000 1.164 124 K CA 0.342 56.705 56.287 0.128 0.000 1.153 124 K CB -0.063 32.508 32.500 0.117 0.000 1.045 124 K HN 0.181 nan 8.250 nan 0.000 0.460 125 A N 1.011 123.906 122.820 0.125 0.000 2.351 125 A HA 0.338 4.657 4.320 -0.002 0.000 0.257 125 A C 0.981 178.691 177.584 0.210 0.000 1.087 125 A CA -0.738 51.365 52.037 0.110 0.000 0.798 125 A CB 0.089 19.126 19.000 0.062 0.000 1.033 125 A HN 0.328 nan 8.150 nan 0.000 0.488 126 I N 0.905 121.558 120.570 0.139 0.000 2.286 126 I HA 0.025 4.193 4.170 -0.002 0.000 0.245 126 I C 1.761 177.966 176.117 0.147 0.000 1.104 126 I CA 1.993 63.410 61.300 0.196 0.000 1.397 126 I CB -1.756 36.258 38.000 0.024 0.000 1.072 126 I HN 1.135 nan 8.210 nan 0.000 0.417 127 G N 2.353 111.194 108.800 0.068 0.000 2.207 127 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 127 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 127 G C 0.492 175.402 174.900 0.017 0.000 1.053 127 G CA 0.402 45.520 45.100 0.030 0.000 0.764 127 G HN 0.589 nan 8.290 nan 0.000 0.495 128 T N -2.367 112.194 114.554 0.012 0.000 2.795 128 T HA 0.430 4.779 4.350 -0.002 0.000 0.314 128 T C 1.895 176.587 174.700 -0.015 0.000 1.069 128 T CA 1.171 63.270 62.100 -0.002 0.000 1.071 128 T CB 1.046 69.908 68.868 -0.010 0.000 0.988 128 T HN 1.355 nan 8.240 nan 0.000 0.543 129 T N -2.265 112.271 114.554 -0.029 0.000 3.215 129 T HA 0.308 4.657 4.350 -0.002 0.000 0.254 129 T C 1.758 176.420 174.700 -0.064 0.000 1.149 129 T CA 0.374 62.447 62.100 -0.046 0.000 1.042 129 T CB -1.048 67.781 68.868 -0.065 0.000 0.966 129 T HN 1.826 nan 8.240 nan 0.000 0.534 130 G N 1.067 109.836 108.800 -0.052 0.000 2.184 130 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.264 130 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.264 130 G C 0.288 175.153 174.900 -0.059 0.000 0.975 130 G CA 0.215 45.287 45.100 -0.048 0.000 0.642 130 G HN 0.666 nan 8.290 nan 0.000 0.536 131 R N -0.505 119.931 120.500 -0.106 0.000 2.524 131 R HA 0.642 4.981 4.340 -0.002 0.000 0.236 131 R C 1.370 177.636 176.300 -0.057 0.000 1.240 131 R CA 0.249 56.279 56.100 -0.115 0.000 1.111 131 R CB 0.264 30.331 30.300 -0.388 0.000 1.436 131 R HN 0.363 nan 8.270 nan 0.000 0.573 132 G N 0.506 109.293 108.800 -0.022 0.000 4.486 132 G HA2 0.172 4.131 3.960 -0.002 0.000 0.306 132 G HA3 0.172 4.131 3.960 -0.002 0.000 0.306 132 G C 0.624 175.479 174.900 -0.075 0.000 1.331 132 G CA -0.280 44.816 45.100 -0.008 0.000 1.113 132 G HN 0.243 nan 8.290 nan 0.000 0.594 133 I N 1.547 122.082 120.570 -0.058 0.000 2.076 133 I HA -0.125 4.044 4.170 -0.002 0.000 0.237 133 I C 2.842 178.997 176.117 0.063 0.000 1.059 133 I CA 1.903 63.191 61.300 -0.020 0.000 1.317 133 I CB -1.466 36.562 38.000 0.047 0.000 1.037 133 I HN 0.270 nan 8.210 nan 0.000 0.398 134 G N 1.998 110.857 108.800 0.098 0.000 2.459 134 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 134 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 134 G C -0.431 174.528 174.900 0.098 0.000 1.183 134 G CA 0.821 46.004 45.100 0.137 0.000 0.776 134 G HN 0.316 nan 8.290 nan 0.000 0.552 135 P HA -0.073 nan 4.420 nan 0.000 0.216 135 P C 2.214 179.469 177.300 -0.076 0.000 1.150 135 P CA 2.016 65.161 63.100 0.075 0.000 0.843 135 P CB -0.144 31.639 31.700 0.138 0.000 0.787 136 A N -1.494 121.066 122.820 -0.433 0.000 1.877 136 A HA -0.235 4.084 4.320 -0.002 0.000 0.216 136 A C 2.108 179.521 177.584 -0.285 0.000 1.186 136 A CA 1.552 53.166 52.037 -0.704 0.000 0.620 136 A CB -1.971 16.586 19.000 -0.738 0.000 0.822 136 A HN 0.173 nan 8.150 nan 0.000 0.443 137 Y N 0.385 120.631 120.300 -0.090 0.000 2.224 137 Y HA -0.213 4.336 4.550 -0.002 0.000 0.289 137 Y C 2.563 178.476 175.900 0.023 0.000 1.146 137 Y CA 1.604 59.694 58.100 -0.015 0.000 1.182 137 Y CB -0.150 38.311 38.460 0.002 0.000 0.983 137 Y HN 0.464 nan 8.280 nan 0.000 0.524 138 E N 0.139 120.446 120.200 0.178 0.000 2.017 138 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 138 E C 1.653 178.344 176.600 0.151 0.000 0.997 138 E CA 1.443 57.940 56.400 0.161 0.000 0.804 138 E CB -0.266 29.540 29.700 0.177 0.000 0.757 138 E HN 0.423 nan 8.360 nan 0.000 0.448 139 D N 0.829 121.338 120.400 0.182 0.000 2.133 139 D HA -0.220 4.419 4.640 -0.002 0.000 0.192 139 D C 1.744 178.118 176.300 0.123 0.000 1.001 139 D CA 1.251 55.371 54.000 0.199 0.000 0.844 139 D CB -0.282 40.721 40.800 0.339 0.000 0.944 139 D HN 0.096 nan 8.370 nan 0.000 0.447 140 K N 0.585 121.047 120.400 0.103 0.000 1.988 140 K HA -0.191 4.128 4.320 -0.002 0.000 0.221 140 K C 2.099 178.751 176.600 0.086 0.000 1.053 140 K CA 1.595 57.936 56.287 0.090 0.000 0.959 140 K CB -0.694 31.866 32.500 0.099 0.000 0.728 140 K HN 0.019 nan 8.250 nan 0.000 0.447 141 V N 1.165 121.139 119.914 0.100 0.000 2.469 141 V HA -0.182 3.937 4.120 -0.002 0.000 0.251 141 V C 2.102 178.225 176.094 0.050 0.000 1.064 141 V CA 2.076 64.422 62.300 0.076 0.000 1.066 141 V CB -0.500 31.373 31.823 0.083 0.000 0.667 141 V HN 0.552 nan 8.190 nan 0.000 0.461 142 A N -0.862 121.989 122.820 0.051 0.000 2.239 142 A HA 0.177 4.496 4.320 -0.002 0.000 0.209 142 A C 1.296 178.872 177.584 -0.014 0.000 1.171 142 A CA 0.572 52.616 52.037 0.012 0.000 0.768 142 A CB -0.471 18.533 19.000 0.007 0.000 0.790 142 A HN 0.676 nan 8.150 nan 0.000 0.478 143 L N -2.352 118.877 121.223 0.010 0.000 3.865 143 L HA -0.271 4.068 4.340 -0.002 0.000 0.408 143 L C 1.247 178.109 176.870 -0.014 0.000 1.209 143 L CA 1.044 55.884 54.840 0.001 0.000 0.940 143 L CB -1.808 40.242 42.059 -0.014 0.000 1.971 143 L HN 0.861 nan 8.230 nan 0.000 0.899 144 R N -1.257 119.245 120.500 0.003 0.000 2.526 144 R HA 0.345 4.684 4.340 -0.002 0.000 0.346 144 R C 0.644 176.988 176.300 0.074 0.000 0.926 144 R CA 0.328 56.423 56.100 -0.008 0.000 1.147 144 R CB 0.343 30.582 30.300 -0.102 0.000 1.629 144 R HN 0.108 nan 8.270 nan 0.000 0.516 145 G N 1.650 110.520 108.800 0.117 0.000 2.503 145 G HA2 0.418 4.377 3.960 -0.002 0.000 0.257 145 G HA3 0.418 4.377 3.960 -0.002 0.000 0.257 145 G C -0.460 174.534 174.900 0.157 0.000 1.214 145 G CA -0.489 44.720 45.100 0.182 0.000 0.839 145 G HN -0.066 nan 8.290 nan 0.000 0.559 146 L N 0.738 122.084 121.223 0.204 0.000 2.357 146 L HA 0.550 4.889 4.340 -0.002 0.000 0.273 146 L C 0.856 177.844 176.870 0.197 0.000 1.080 146 L CA -0.316 54.650 54.840 0.210 0.000 0.803 146 L CB 1.255 43.480 42.059 0.277 0.000 1.174 146 L HN 0.598 nan 8.230 nan 0.000 0.443 147 R N 0.443 121.060 120.500 0.195 0.000 2.919 147 R HA 0.492 4.831 4.340 -0.002 0.000 0.260 147 R C 1.023 177.417 176.300 0.157 0.000 1.067 147 R CA -0.871 55.318 56.100 0.148 0.000 1.003 147 R CB 1.728 32.101 30.300 0.122 0.000 1.192 147 R HN 0.299 nan 8.270 nan 0.000 0.488 148 V N 0.860 120.841 119.914 0.111 0.000 2.343 148 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 148 V C 2.127 178.304 176.094 0.139 0.000 1.051 148 V CA 2.534 64.882 62.300 0.080 0.000 1.036 148 V CB -0.744 31.117 31.823 0.063 0.000 0.654 148 V HN 1.095 nan 8.190 nan 0.000 0.451 149 G N -0.365 108.559 108.800 0.206 0.000 2.469 149 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.219 149 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.219 149 G C 1.271 176.354 174.900 0.305 0.000 1.150 149 G CA 1.136 46.419 45.100 0.305 0.000 0.763 149 G HN 0.509 nan 8.290 nan 0.000 0.561 150 D N 0.599 121.144 120.400 0.242 0.000 2.158 150 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 150 D C 2.484 178.919 176.300 0.225 0.000 0.995 150 D CA 0.598 54.773 54.000 0.291 0.000 0.846 150 D CB -0.243 40.807 40.800 0.417 0.000 0.941 150 D HN 0.303 nan 8.370 nan 0.000 0.456 151 L N -0.134 121.089 121.223 0.000 0.000 2.551 151 L HA -0.144 4.195 4.340 -0.002 0.000 0.230 151 L C 1.958 178.699 176.870 -0.214 0.000 1.163 151 L CA 0.275 54.923 54.840 -0.321 0.000 0.826 151 L CB -0.386 41.408 42.059 -0.440 0.000 0.943 151 L HN -0.026 nan 8.230 nan 0.000 0.452 152 F N -0.770 119.163 119.950 -0.028 0.000 2.558 152 F HA -0.038 4.488 4.527 -0.002 0.000 0.298 152 F C 1.128 176.935 175.800 0.011 0.000 1.119 152 F CA 0.554 58.548 58.000 -0.009 0.000 1.451 152 F CB 0.317 39.321 39.000 0.007 0.000 1.091 152 F HN 0.020 nan 8.300 nan 0.000 0.563 153 D N -0.240 120.277 120.400 0.194 0.000 2.473 153 D HA 0.142 4.781 4.640 -0.002 0.000 0.253 153 D C 0.368 176.757 176.300 0.149 0.000 1.233 153 D CA -0.152 53.939 54.000 0.152 0.000 0.908 153 D CB 1.172 42.061 40.800 0.149 0.000 1.170 153 D HN 0.053 nan 8.370 nan 0.000 0.558 154 K N 1.734 122.194 120.400 0.100 0.000 2.097 154 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 154 K C 1.489 178.199 176.600 0.184 0.000 1.050 154 K CA 1.028 57.385 56.287 0.116 0.000 0.938 154 K CB 0.536 33.059 32.500 0.038 0.000 0.718 154 K HN 0.460 nan 8.250 nan 0.000 0.442 155 E N 0.171 120.453 120.200 0.137 0.000 2.028 155 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 155 E C 2.032 178.717 176.600 0.142 0.000 0.988 155 E CA 1.507 57.984 56.400 0.127 0.000 0.799 155 E CB -0.132 29.622 29.700 0.089 0.000 0.755 155 E HN 0.225 nan 8.360 nan 0.000 0.447 156 T N 1.386 116.023 114.554 0.139 0.000 2.699 156 T HA -0.217 4.132 4.350 -0.002 0.000 0.268 156 T C 1.532 176.324 174.700 0.155 0.000 1.036 156 T CA 1.325 63.501 62.100 0.126 0.000 1.147 156 T CB -0.461 68.484 68.868 0.128 0.000 0.862 156 T HN 0.151 nan 8.240 nan 0.000 0.446 157 F N 2.233 122.228 119.950 0.075 0.000 2.069 157 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 157 F C 2.496 178.362 175.800 0.111 0.000 1.113 157 F CA 1.148 59.199 58.000 0.084 0.000 1.214 157 F CB -0.804 38.236 39.000 0.067 0.000 0.978 157 F HN 0.154 nan 8.300 nan 0.000 0.474 158 A N 0.112 123.059 122.820 0.212 0.000 1.892 158 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 158 A C 2.085 179.735 177.584 0.110 0.000 1.188 158 A CA 2.073 54.228 52.037 0.197 0.000 0.631 158 A CB -1.063 18.083 19.000 0.243 0.000 0.822 158 A HN 0.589 nan 8.150 nan 0.000 0.447 159 E N -0.058 120.177 120.200 0.057 0.000 2.021 159 E HA -0.253 4.096 4.350 -0.002 0.000 0.200 159 E C 2.090 178.659 176.600 -0.052 0.000 1.015 159 E CA 1.753 58.152 56.400 -0.002 0.000 0.824 159 E CB -0.285 29.420 29.700 0.009 0.000 0.762 159 E HN 0.618 nan 8.360 nan 0.000 0.454 160 K N 0.429 120.786 120.400 -0.071 0.000 2.074 160 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 160 K C 2.262 178.773 176.600 -0.149 0.000 1.048 160 K CA 1.183 57.405 56.287 -0.107 0.000 0.926 160 K CB -0.295 32.143 32.500 -0.104 0.000 0.713 160 K HN 0.042 nan 8.250 nan 0.000 0.444 161 L N 1.855 122.944 121.223 -0.224 0.000 2.046 161 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 161 L C 2.283 179.183 176.870 0.050 0.000 1.077 161 L CA 1.797 56.559 54.840 -0.131 0.000 0.747 161 L CB -0.397 41.515 42.059 -0.246 0.000 0.896 161 L HN -0.013 nan 8.230 nan 0.000 0.432 162 K N -0.085 120.312 120.400 -0.004 0.000 2.026 162 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 162 K C 1.909 178.380 176.600 -0.215 0.000 1.048 162 K CA 1.860 57.925 56.287 -0.369 0.000 0.929 162 K CB -0.228 31.905 32.500 -0.610 0.000 0.713 162 K HN 0.495 nan 8.250 nan 0.000 0.439 163 E N -0.166 119.941 120.200 -0.155 0.000 2.005 163 E HA -0.212 4.137 4.350 -0.002 0.000 0.198 163 E C 1.967 178.493 176.600 -0.123 0.000 1.010 163 E CA 1.586 57.912 56.400 -0.124 0.000 0.825 163 E CB -0.496 29.140 29.700 -0.106 0.000 0.769 163 E HN 0.202 nan 8.360 nan 0.000 0.456 164 V N 1.254 121.081 119.914 -0.146 0.000 2.278 164 V HA -0.327 3.792 4.120 -0.002 0.000 0.251 164 V C 2.135 178.057 176.094 -0.287 0.000 1.062 164 V CA 1.970 64.140 62.300 -0.216 0.000 1.038 164 V CB -0.290 31.453 31.823 -0.134 0.000 0.646 164 V HN 0.336 nan 8.190 nan 0.000 0.447 165 M N -0.826 118.621 119.600 -0.254 0.000 2.175 165 M HA -0.165 4.314 4.480 -0.002 0.000 0.264 165 M C 2.105 178.346 176.300 -0.099 0.000 1.063 165 M CA 2.128 57.284 55.300 -0.241 0.000 1.119 165 M CB -0.506 32.030 32.600 -0.107 0.000 1.377 165 M HN 0.477 nan 8.290 nan 0.000 0.415 166 E N -0.319 119.831 120.200 -0.083 0.000 2.051 166 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 166 E C 1.836 178.436 176.600 -0.001 0.000 0.991 166 E CA 1.499 57.879 56.400 -0.033 0.000 0.799 166 E CB -0.324 29.347 29.700 -0.047 0.000 0.748 166 E HN 0.481 nan 8.360 nan 0.000 0.449 167 Y N 1.305 121.516 120.300 -0.148 0.000 2.097 167 Y HA -0.302 4.247 4.550 -0.002 0.000 0.282 167 Y C 2.068 177.930 175.900 -0.064 0.000 1.152 167 Y CA 2.290 60.283 58.100 -0.177 0.000 1.136 167 Y CB -0.522 37.731 38.460 -0.345 0.000 0.975 167 Y HN 0.139 nan 8.280 nan 0.000 0.498 168 H N -0.846 118.176 119.070 -0.081 0.000 2.353 168 H HA -0.145 4.410 4.556 -0.002 0.000 0.300 168 H C 2.005 177.307 175.328 -0.044 0.000 1.090 168 H CA 1.092 57.086 56.048 -0.089 0.000 1.327 168 H CB -0.068 29.648 29.762 -0.077 0.000 1.383 168 H HN 0.328 nan 8.280 nan 0.000 0.508 169 N N 0.473 119.226 118.700 0.088 0.000 2.166 169 N HA -0.160 4.579 4.740 -0.002 0.000 0.186 169 N C 1.688 177.240 175.510 0.070 0.000 1.019 169 N CA 0.842 53.938 53.050 0.076 0.000 0.856 169 N CB -0.410 38.108 38.487 0.050 0.000 0.993 169 N HN 0.275 nan 8.380 nan 0.000 0.426 170 F N 2.394 122.292 119.950 -0.088 0.000 2.046 170 F HA -0.276 4.250 4.527 -0.002 0.000 0.297 170 F C 2.691 178.449 175.800 -0.070 0.000 1.123 170 F CA 1.965 59.908 58.000 -0.096 0.000 1.199 170 F CB -0.255 38.652 39.000 -0.156 0.000 0.972 170 F HN 0.134 nan 8.300 nan 0.000 0.474 171 Q N 0.257 120.207 119.800 0.251 0.000 2.167 171 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 171 Q C 2.117 178.273 176.000 0.261 0.000 0.970 171 Q CA 1.897 57.823 55.803 0.205 0.000 0.855 171 Q CB -0.717 28.065 28.738 0.073 0.000 0.911 171 Q HN 0.557 nan 8.270 nan 0.000 0.438 172 L N 1.016 122.390 121.223 0.252 0.000 2.056 172 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 172 L C 2.616 179.585 176.870 0.165 0.000 1.078 172 L CA 1.353 56.363 54.840 0.284 0.000 0.749 172 L CB -0.367 41.793 42.059 0.168 0.000 0.901 172 L HN 0.381 nan 8.230 nan 0.000 0.433 173 V N -2.343 117.592 119.914 0.035 0.000 2.331 173 V HA -0.063 4.056 4.120 -0.002 0.000 0.242 173 V C 2.068 178.104 176.094 -0.097 0.000 1.034 173 V CA 1.363 63.642 62.300 -0.035 0.000 1.027 173 V CB -0.580 31.197 31.823 -0.077 0.000 0.667 173 V HN 0.379 nan 8.190 nan 0.000 0.457 174 N N -0.393 118.175 118.700 -0.220 0.000 2.106 174 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 174 N C 1.871 177.313 175.510 -0.114 0.000 1.029 174 N CA 2.381 55.276 53.050 -0.259 0.000 0.848 174 N CB -0.477 37.660 38.487 -0.583 0.000 1.007 174 N HN 0.743 nan 8.380 nan 0.000 0.423 175 Y N 0.181 120.370 120.300 -0.185 0.000 2.201 175 Y HA -0.038 4.511 4.550 -0.002 0.000 0.292 175 Y C 1.779 177.503 175.900 -0.292 0.000 1.119 175 Y CA 1.170 59.120 58.100 -0.251 0.000 1.127 175 Y CB -0.334 37.911 38.460 -0.357 0.000 1.019 175 Y HN -0.048 nan 8.280 nan 0.000 0.514 176 Y N 0.549 120.894 120.300 0.075 0.000 2.519 176 Y HA 0.032 4.581 4.550 -0.002 0.000 0.287 176 Y C 0.657 176.519 175.900 -0.064 0.000 1.128 176 Y CA 0.615 58.708 58.100 -0.012 0.000 1.282 176 Y CB 0.203 38.722 38.460 0.098 0.000 1.027 176 Y HN -0.081 nan 8.280 nan 0.000 0.551 177 K N -0.859 119.569 120.400 0.046 0.000 3.192 177 K HA -0.177 4.142 4.320 -0.002 0.000 0.278 177 K C -0.234 176.390 176.600 0.040 0.000 1.164 177 K CA 0.715 57.004 56.287 0.004 0.000 0.816 177 K CB -1.922 30.557 32.500 -0.035 0.000 1.256 177 K HN 0.315 nan 8.250 nan 0.000 0.497 178 A N 0.917 123.786 122.820 0.081 0.000 2.313 178 A HA 0.565 4.884 4.320 -0.002 0.000 0.323 178 A C 0.225 177.835 177.584 0.043 0.000 1.133 178 A CA -0.677 51.398 52.037 0.063 0.000 0.847 178 A CB 0.705 19.752 19.000 0.079 0.000 1.308 178 A HN 0.284 nan 8.150 nan 0.000 0.475 179 E N 0.779 120.997 120.200 0.030 0.000 2.354 179 E HA 0.526 4.874 4.350 -0.002 0.000 0.269 179 E C 0.134 176.755 176.600 0.036 0.000 1.036 179 E CA -0.307 56.108 56.400 0.025 0.000 0.876 179 E CB 0.871 30.582 29.700 0.018 0.000 1.009 179 E HN 0.725 nan 8.360 nan 0.000 0.416 180 A N 2.890 125.730 122.820 0.033 0.000 2.386 180 A HA 0.306 4.625 4.320 -0.002 0.000 0.248 180 A C -0.127 177.491 177.584 0.056 0.000 1.082 180 A CA -0.717 51.347 52.037 0.046 0.000 0.789 180 A CB 0.680 19.701 19.000 0.035 0.000 1.025 180 A HN 0.469 nan 8.150 nan 0.000 0.490 181 V N 2.453 122.414 119.914 0.078 0.000 2.407 181 V HA 0.143 4.262 4.120 -0.002 0.000 0.278 181 V C 0.127 176.281 176.094 0.100 0.000 1.037 181 V CA -0.373 61.983 62.300 0.092 0.000 0.900 181 V CB 1.179 33.085 31.823 0.138 0.000 0.983 181 V HN 1.001 nan 8.190 nan 0.000 0.459 182 D N 2.620 123.071 120.400 0.085 0.000 2.401 182 D HA 0.022 4.661 4.640 -0.002 0.000 0.254 182 D C 0.708 177.078 176.300 0.116 0.000 1.192 182 D CA 0.109 54.166 54.000 0.095 0.000 0.885 182 D CB 0.539 41.377 40.800 0.064 0.000 1.147 182 D HN 0.552 nan 8.370 nan 0.000 0.478 183 Y N 3.619 123.940 120.300 0.034 0.000 2.097 183 Y HA -0.282 4.267 4.550 -0.002 0.000 0.282 183 Y C 2.072 178.001 175.900 0.048 0.000 1.152 183 Y CA 1.964 60.084 58.100 0.034 0.000 1.136 183 Y CB -0.376 38.090 38.460 0.010 0.000 0.975 183 Y HN 0.524 nan 8.280 nan 0.000 0.498 184 Q N 0.978 120.738 119.800 -0.066 0.000 2.152 184 Q HA -0.205 4.134 4.340 -0.002 0.000 0.206 184 Q C 2.302 178.216 176.000 -0.143 0.000 0.985 184 Q CA 2.010 57.724 55.803 -0.149 0.000 0.863 184 Q CB -0.355 28.401 28.738 0.029 0.000 0.904 184 Q HN 0.352 nan 8.270 nan 0.000 0.422 185 K N -0.622 119.737 120.400 -0.067 0.000 2.002 185 K HA -0.085 4.234 4.320 -0.002 0.000 0.209 185 K C 1.973 178.540 176.600 -0.055 0.000 1.048 185 K CA 1.427 57.689 56.287 -0.042 0.000 0.930 185 K CB -0.425 32.071 32.500 -0.006 0.000 0.714 185 K HN 0.189 nan 8.250 nan 0.000 0.438 186 V N 2.030 121.914 119.914 -0.050 0.000 2.282 186 V HA -0.281 3.838 4.120 -0.002 0.000 0.249 186 V C 2.512 178.585 176.094 -0.036 0.000 1.057 186 V CA 1.724 64.017 62.300 -0.012 0.000 1.032 186 V CB -0.461 31.406 31.823 0.075 0.000 0.645 186 V HN 0.295 nan 8.190 nan 0.000 0.447 187 L N 0.222 121.339 121.223 -0.177 0.000 2.017 187 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 187 L C 2.181 179.023 176.870 -0.047 0.000 1.073 187 L CA 2.192 56.959 54.840 -0.121 0.000 0.745 187 L CB -0.848 40.988 42.059 -0.373 0.000 0.894 187 L HN 0.312 nan 8.230 nan 0.000 0.432 188 D N -0.264 120.091 120.400 -0.076 0.000 2.092 188 D HA -0.197 4.442 4.640 -0.002 0.000 0.193 188 D C 1.832 178.110 176.300 -0.036 0.000 0.994 188 D CA 1.585 55.558 54.000 -0.044 0.000 0.828 188 D CB -0.360 40.417 40.800 -0.039 0.000 0.963 188 D HN 0.385 nan 8.370 nan 0.000 0.450 189 D N 0.011 120.392 120.400 -0.032 0.000 2.106 189 D HA -0.125 4.513 4.640 -0.002 0.000 0.191 189 D C 2.091 178.369 176.300 -0.036 0.000 0.997 189 D CA 1.638 55.620 54.000 -0.030 0.000 0.834 189 D CB -0.610 40.176 40.800 -0.023 0.000 0.956 189 D HN 0.171 nan 8.370 nan 0.000 0.448 190 T N 0.726 115.268 114.554 -0.020 0.000 2.708 190 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 190 T C 1.894 176.529 174.700 -0.108 0.000 1.037 190 T CA 0.979 63.055 62.100 -0.041 0.000 1.146 190 T CB -0.130 68.766 68.868 0.047 0.000 0.865 190 T HN 0.096 nan 8.240 nan 0.000 0.435 191 M N 1.133 120.680 119.600 -0.088 0.000 2.346 191 M HA 0.039 4.518 4.480 -0.002 0.000 0.263 191 M C 2.686 178.926 176.300 -0.100 0.000 1.064 191 M CA 0.851 56.081 55.300 -0.117 0.000 1.083 191 M CB -1.340 31.223 32.600 -0.062 0.000 1.399 191 M HN 0.337 nan 8.290 nan 0.000 0.435 192 A N 0.154 122.928 122.820 -0.076 0.000 1.930 192 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 192 A C 1.979 179.516 177.584 -0.078 0.000 1.175 192 A CA 1.886 53.883 52.037 -0.066 0.000 0.627 192 A CB -0.593 18.377 19.000 -0.050 0.000 0.815 192 A HN 0.429 nan 8.150 nan 0.000 0.443 193 V N -4.323 115.534 119.914 -0.095 0.000 3.578 193 V HA 0.549 4.668 4.120 -0.002 0.000 0.290 193 V C 1.970 177.982 176.094 -0.137 0.000 1.376 193 V CA 0.513 62.753 62.300 -0.100 0.000 1.083 193 V CB -0.761 31.009 31.823 -0.088 0.000 0.911 193 V HN 0.451 nan 8.190 nan 0.000 0.433 194 A N 1.535 124.250 122.820 -0.176 0.000 1.896 194 A HA -0.313 4.006 4.320 -0.002 0.000 0.220 194 A C 1.836 179.273 177.584 -0.245 0.000 1.206 194 A CA 2.835 54.724 52.037 -0.247 0.000 0.647 194 A CB -0.941 17.882 19.000 -0.294 0.000 0.828 194 A HN 0.558 nan 8.150 nan 0.000 0.455 195 D N -0.279 120.004 120.400 -0.194 0.000 2.123 195 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 195 D C 1.823 178.040 176.300 -0.139 0.000 0.992 195 D CA 1.268 55.165 54.000 -0.172 0.000 0.833 195 D CB -0.370 40.361 40.800 -0.115 0.000 0.954 195 D HN 0.570 nan 8.370 nan 0.000 0.455 196 I N 0.444 120.948 120.570 -0.110 0.000 2.179 196 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 196 I C 2.381 178.446 176.117 -0.087 0.000 1.088 196 I CA 0.690 61.941 61.300 -0.081 0.000 1.357 196 I CB -0.207 37.753 38.000 -0.067 0.000 1.051 196 I HN 0.036 nan 8.210 nan 0.000 0.409 197 L N -0.009 121.146 121.223 -0.113 0.000 1.955 197 L HA -0.255 4.084 4.340 -0.002 0.000 0.213 197 L C 2.678 179.477 176.870 -0.117 0.000 1.072 197 L CA 2.083 56.859 54.840 -0.106 0.000 0.755 197 L CB -1.440 40.542 42.059 -0.129 0.000 0.888 197 L HN 0.257 nan 8.230 nan 0.000 0.432 198 T N 0.029 114.445 114.554 -0.229 0.000 2.714 198 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 198 T C 2.003 176.651 174.700 -0.087 0.000 1.036 198 T CA 1.944 63.840 62.100 -0.340 0.000 1.148 198 T CB -0.249 68.177 68.868 -0.737 0.000 0.856 198 T HN 0.603 nan 8.240 nan 0.000 0.462 199 S N 0.404 116.064 115.700 -0.067 0.000 2.447 199 S HA 0.028 4.497 4.470 -0.002 0.000 0.233 199 S C 1.705 176.323 174.600 0.031 0.000 1.006 199 S CA 0.803 59.005 58.200 0.002 0.000 0.957 199 S CB -0.420 62.770 63.200 -0.015 0.000 0.773 199 S HN 0.508 nan 8.310 nan 0.000 0.507 200 M N 1.532 121.145 119.600 0.022 0.000 2.383 200 M HA 0.296 4.775 4.480 -0.002 0.000 0.247 200 M C -0.423 175.914 176.300 0.061 0.000 1.117 200 M CA -0.161 55.160 55.300 0.036 0.000 0.995 200 M CB 0.737 33.347 32.600 0.018 0.000 1.480 200 M HN 0.056 nan 8.290 nan 0.000 0.485 201 V N 1.065 121.039 119.914 0.099 0.000 2.637 201 V HA 0.200 4.319 4.120 -0.002 0.000 0.296 201 V C -0.029 176.124 176.094 0.099 0.000 1.046 201 V CA -0.129 62.250 62.300 0.130 0.000 1.066 201 V CB 1.470 33.448 31.823 0.258 0.000 0.968 201 V HN 0.094 nan 8.190 nan 0.000 0.483 202 V N 3.734 123.691 119.914 0.072 0.000 3.049 202 V HA 0.437 4.556 4.120 -0.002 0.000 0.309 202 V C -0.836 175.279 176.094 0.034 0.000 1.148 202 V CA -0.771 61.556 62.300 0.046 0.000 0.990 202 V CB 2.437 34.282 31.823 0.038 0.000 1.039 202 V HN 0.928 nan 8.190 nan 0.000 0.430 203 D N 3.798 124.208 120.400 0.017 0.000 2.508 203 D HA 0.129 4.768 4.640 -0.002 0.000 0.224 203 D C 1.194 177.497 176.300 0.005 0.000 1.171 203 D CA 0.317 54.324 54.000 0.012 0.000 1.006 203 D CB 0.935 41.736 40.800 0.002 0.000 1.073 203 D HN 0.347 nan 8.370 nan 0.000 0.513 204 V N 3.265 123.187 119.914 0.014 0.000 2.250 204 V HA -0.344 3.775 4.120 -0.002 0.000 0.250 204 V C 2.655 178.750 176.094 0.001 0.000 1.060 204 V CA 2.406 64.708 62.300 0.003 0.000 1.030 204 V CB -0.910 30.937 31.823 0.040 0.000 0.643 204 V HN 0.668 nan 8.190 nan 0.000 0.445 205 S N 0.024 115.741 115.700 0.029 0.000 2.382 205 S HA -0.281 4.188 4.470 -0.002 0.000 0.228 205 S C 1.774 176.385 174.600 0.017 0.000 1.027 205 S CA 1.983 60.206 58.200 0.039 0.000 0.991 205 S CB -0.582 62.648 63.200 0.050 0.000 0.823 205 S HN 0.720 nan 8.310 nan 0.000 0.469 206 D N 0.796 121.198 120.400 0.004 0.000 2.149 206 D HA -0.024 4.615 4.640 -0.002 0.000 0.201 206 D C 2.000 178.282 176.300 -0.030 0.000 0.972 206 D CA 1.015 55.011 54.000 -0.006 0.000 0.835 206 D CB -0.301 40.497 40.800 -0.003 0.000 0.966 206 D HN 0.461 nan 8.370 nan 0.000 0.476 207 L N 0.073 121.263 121.223 -0.055 0.000 1.994 207 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 207 L C 2.231 179.000 176.870 -0.169 0.000 1.071 207 L CA 1.198 55.967 54.840 -0.118 0.000 0.745 207 L CB -0.281 41.675 42.059 -0.171 0.000 0.892 207 L HN 0.171 nan 8.230 nan 0.000 0.431 208 L N -0.170 120.964 121.223 -0.148 0.000 2.079 208 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 208 L C 2.255 179.102 176.870 -0.039 0.000 1.081 208 L CA 1.623 56.403 54.840 -0.101 0.000 0.752 208 L CB -0.815 41.262 42.059 0.029 0.000 0.896 208 L HN 0.438 nan 8.230 nan 0.000 0.433 209 D N -0.218 120.166 120.400 -0.027 0.000 2.097 209 D HA -0.214 4.425 4.640 -0.002 0.000 0.195 209 D C 2.271 178.534 176.300 -0.061 0.000 0.989 209 D CA 1.411 55.385 54.000 -0.044 0.000 0.827 209 D CB 0.095 40.886 40.800 -0.016 0.000 0.966 209 D HN 0.294 nan 8.370 nan 0.000 0.456 210 Q N -0.185 119.590 119.800 -0.041 0.000 2.050 210 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 210 Q C 2.338 178.337 176.000 -0.001 0.000 0.980 210 Q CA 1.412 57.202 55.803 -0.022 0.000 0.840 210 Q CB -0.253 28.479 28.738 -0.009 0.000 0.898 210 Q HN 0.353 nan 8.270 nan 0.000 0.424 211 A N 1.539 124.362 122.820 0.004 0.000 1.908 211 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 211 A C 2.074 179.699 177.584 0.068 0.000 1.181 211 A CA 1.692 53.785 52.037 0.093 0.000 0.627 211 A CB -0.616 18.439 19.000 0.093 0.000 0.818 211 A HN 0.261 nan 8.150 nan 0.000 0.445 212 R N -0.426 120.077 120.500 0.006 0.000 2.070 212 R HA -0.186 4.153 4.340 -0.002 0.000 0.233 212 R C 2.295 178.559 176.300 -0.059 0.000 1.137 212 R CA 1.920 57.998 56.100 -0.037 0.000 0.945 212 R CB -0.434 29.758 30.300 -0.179 0.000 0.845 212 R HN 0.680 nan 8.270 nan 0.000 0.430 213 Q N -0.316 119.433 119.800 -0.085 0.000 2.297 213 Q HA -0.159 4.180 4.340 -0.002 0.000 0.208 213 Q C 1.882 177.870 176.000 -0.020 0.000 0.981 213 Q CA 1.398 57.162 55.803 -0.065 0.000 0.876 213 Q CB 0.036 28.738 28.738 -0.060 0.000 0.921 213 Q HN 0.387 nan 8.270 nan 0.000 0.446 214 R N -1.226 119.276 120.500 0.003 0.000 2.280 214 R HA 0.094 4.433 4.340 -0.002 0.000 0.195 214 R C 1.112 177.427 176.300 0.025 0.000 0.935 214 R CA 0.571 56.679 56.100 0.013 0.000 1.033 214 R CB 0.587 30.899 30.300 0.021 0.000 0.964 214 R HN 0.308 nan 8.270 nan 0.000 0.489 215 G N 1.867 110.699 108.800 0.053 0.000 2.143 215 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.249 215 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.249 215 G C -0.437 174.549 174.900 0.143 0.000 0.981 215 G CA -0.009 45.153 45.100 0.102 0.000 0.665 215 G HN 0.248 nan 8.290 nan 0.000 0.528 216 D N -0.093 120.379 120.400 0.120 0.000 2.449 216 D HA 0.307 4.946 4.640 -0.002 0.000 0.236 216 D C 0.710 177.190 176.300 0.300 0.000 1.149 216 D CA 0.211 54.281 54.000 0.116 0.000 0.878 216 D CB 0.190 41.092 40.800 0.171 0.000 1.198 216 D HN -0.021 nan 8.370 nan 0.000 0.446 217 F N 1.188 121.075 119.950 -0.105 0.000 2.445 217 F HA 0.197 4.723 4.527 -0.001 0.000 0.359 217 F C 0.524 176.320 175.800 -0.006 0.000 1.101 217 F CA -0.768 57.116 58.000 -0.194 0.000 1.177 217 F CB 0.379 38.900 39.000 -0.798 0.000 1.110 217 F HN -0.138 nan 8.300 nan 0.000 0.522 218 V N 5.768 125.892 119.914 0.350 0.000 2.555 218 V HA 0.485 4.604 4.120 -0.002 0.000 0.302 218 V C -0.230 176.014 176.094 0.249 0.000 1.038 218 V CA -0.891 61.550 62.300 0.236 0.000 0.887 218 V CB 2.106 33.988 31.823 0.098 0.000 0.991 218 V HN 0.740 nan 8.190 nan 0.000 0.434 219 M N 4.474 124.126 119.600 0.087 0.000 2.321 219 M HA 0.674 5.153 4.480 -0.002 0.000 0.315 219 M C -1.913 174.309 176.300 -0.131 0.000 1.052 219 M CA -0.201 55.157 55.300 0.097 0.000 0.936 219 M CB 1.534 34.251 32.600 0.196 0.000 1.639 219 M HN 0.492 nan 8.290 nan 0.000 0.433 220 F N 2.637 122.704 119.950 0.194 0.000 2.415 220 F HA 0.399 4.925 4.527 -0.002 0.000 0.348 220 F C 0.160 176.153 175.800 0.321 0.000 1.119 220 F CA -0.457 57.711 58.000 0.281 0.000 1.069 220 F CB 1.250 40.374 39.000 0.206 0.000 1.124 220 F HN 0.509 nan 8.300 nan 0.000 0.472 221 E N 2.700 123.157 120.200 0.428 0.000 2.109 221 E HA 0.477 4.826 4.350 -0.002 0.000 0.278 221 E C 0.088 176.784 176.600 0.160 0.000 0.954 221 E CA -0.569 55.995 56.400 0.274 0.000 0.779 221 E CB 0.999 30.810 29.700 0.186 0.000 1.093 221 E HN 0.818 nan 8.360 nan 0.000 0.401 222 G N 2.673 111.590 108.800 0.195 0.000 2.572 222 G HA2 0.522 4.481 3.960 -0.002 0.000 0.261 222 G HA3 0.522 4.481 3.960 -0.002 0.000 0.261 222 G C -0.774 174.177 174.900 0.084 0.000 1.197 222 G CA -0.019 45.112 45.100 0.051 0.000 0.870 222 G HN 0.614 nan 8.290 nan 0.000 0.548 223 A N -0.206 122.636 122.820 0.035 0.000 2.469 223 A HA 0.791 5.110 4.320 -0.002 0.000 0.299 223 A C -0.016 177.633 177.584 0.109 0.000 1.098 223 A CA -0.259 51.874 52.037 0.161 0.000 0.737 223 A CB 1.351 20.379 19.000 0.046 0.000 1.312 223 A HN 0.934 nan 8.150 nan 0.000 0.414 224 Q N -1.354 118.529 119.800 0.138 0.000 0.833 224 Q HA -0.038 4.301 4.340 -0.002 0.000 0.346 224 Q C 0.271 176.310 176.000 0.066 0.000 1.057 224 Q CA 2.139 57.998 55.803 0.094 0.000 0.455 224 Q CB -1.264 27.521 28.738 0.078 0.000 5.217 224 Q HN 2.053 nan 8.270 nan 0.000 0.410 225 G N -2.427 106.405 108.800 0.054 0.000 2.619 225 G HA2 0.512 4.471 3.960 -0.002 0.000 0.296 225 G HA3 0.512 4.471 3.960 -0.002 0.000 0.296 225 G C 0.253 175.140 174.900 -0.022 0.000 1.334 225 G CA 0.042 45.146 45.100 0.006 0.000 0.934 225 G HN 0.436 nan 8.290 nan 0.000 0.476 226 T N 0.954 115.473 114.554 -0.058 0.000 2.620 226 T HA -0.192 4.157 4.350 -0.002 0.000 0.267 226 T C 2.216 176.879 174.700 -0.063 0.000 1.044 226 T CA 1.406 63.475 62.100 -0.051 0.000 1.161 226 T CB -0.329 68.494 68.868 -0.075 0.000 0.862 226 T HN 0.265 nan 8.240 nan 0.000 0.438 227 L N 0.473 121.562 121.223 -0.222 0.000 2.622 227 L HA 0.136 4.475 4.340 -0.002 0.000 0.233 227 L C 1.584 178.481 176.870 0.045 0.000 1.156 227 L CA 0.427 55.164 54.840 -0.171 0.000 0.866 227 L CB -0.297 41.423 42.059 -0.566 0.000 0.980 227 L HN 0.299 nan 8.230 nan 0.000 0.448 228 L N -1.385 119.875 121.223 0.062 0.000 2.640 228 L HA 0.115 4.454 4.340 -0.002 0.000 0.230 228 L C 0.831 177.753 176.870 0.087 0.000 1.123 228 L CA -0.148 54.759 54.840 0.113 0.000 0.900 228 L CB 0.064 42.191 42.059 0.114 0.000 1.146 228 L HN 0.156 nan 8.230 nan 0.000 0.484 229 D N 0.994 121.447 120.400 0.087 0.000 2.493 229 D HA -0.092 4.546 4.640 -0.002 0.000 0.240 229 D C 1.188 177.533 176.300 0.075 0.000 1.142 229 D CA 0.073 54.125 54.000 0.086 0.000 0.872 229 D CB 1.512 42.395 40.800 0.139 0.000 1.173 229 D HN 0.006 nan 8.370 nan 0.000 0.467 230 I N 4.132 124.721 120.570 0.032 0.000 2.194 230 I HA -0.270 3.899 4.170 -0.002 0.000 0.246 230 I C 1.550 177.665 176.117 -0.003 0.000 1.093 230 I CA 1.696 63.023 61.300 0.045 0.000 1.355 230 I CB 0.000 37.983 38.000 -0.028 0.000 1.046 230 I HN 0.458 nan 8.210 nan 0.000 0.413 231 D N -1.235 119.080 120.400 -0.142 0.000 2.202 231 D HA -0.065 4.574 4.640 -0.002 0.000 0.214 231 D C 1.761 177.808 176.300 -0.422 0.000 0.967 231 D CA 1.036 54.815 54.000 -0.369 0.000 0.871 231 D CB -0.171 40.259 40.800 -0.616 0.000 1.020 231 D HN 0.495 nan 8.370 nan 0.000 0.474 232 H N 0.321 119.419 119.070 0.047 0.000 2.563 232 H HA 0.215 4.770 4.556 -0.002 0.000 0.264 232 H C 1.375 176.779 175.328 0.126 0.000 0.957 232 H CA 0.190 56.280 56.048 0.071 0.000 1.173 232 H CB 0.350 30.137 29.762 0.041 0.000 1.420 232 H HN 0.005 nan 8.280 nan 0.000 0.551 233 G N 0.835 109.747 108.800 0.186 0.000 2.508 233 G HA2 0.099 4.058 3.960 -0.002 0.000 0.278 233 G HA3 0.099 4.058 3.960 -0.002 0.000 0.278 233 G C 0.327 175.380 174.900 0.255 0.000 1.389 233 G CA -0.129 45.093 45.100 0.203 0.000 1.050 233 G HN 0.271 nan 8.290 nan 0.000 0.522 234 T N -1.825 112.854 114.554 0.208 0.000 4.475 234 T HA 0.150 4.499 4.350 -0.002 0.000 0.254 234 T C 0.074 174.897 174.700 0.205 0.000 1.160 234 T CA -0.473 61.731 62.100 0.173 0.000 1.091 234 T CB -0.892 67.924 68.868 -0.086 0.000 1.377 234 T HN 0.309 nan 8.240 nan 0.000 1.057 235 Y N 4.037 124.405 120.300 0.113 0.000 2.811 235 Y HA 0.154 4.703 4.550 -0.002 0.000 0.334 235 Y C -1.210 174.707 175.900 0.028 0.000 1.247 235 Y CA -1.572 56.556 58.100 0.046 0.000 1.526 235 Y CB 0.988 39.468 38.460 0.032 0.000 1.284 235 Y HN 0.313 nan 8.280 nan 0.000 0.586 236 P HA -0.036 nan 4.420 nan 0.000 0.257 236 P C -1.003 175.906 177.300 -0.652 0.000 1.281 236 P CA 0.566 63.029 63.100 -1.062 0.000 0.826 236 P CB -0.113 30.969 31.700 -1.030 0.000 1.237 237 Y N 1.734 121.926 120.300 -0.179 0.000 2.636 237 Y HA 0.267 4.816 4.550 -0.002 0.000 0.334 237 Y C 1.221 177.084 175.900 -0.062 0.000 1.286 237 Y CA -0.303 57.729 58.100 -0.113 0.000 1.688 237 Y CB -0.269 38.127 38.460 -0.105 0.000 1.662 237 Y HN -0.108 nan 8.280 nan 0.000 0.465 238 V N -2.232 117.696 119.914 0.023 0.000 3.203 238 V HA 0.652 4.770 4.120 -0.002 0.000 0.305 238 V C -0.463 175.647 176.094 0.027 0.000 1.361 238 V CA -1.001 61.333 62.300 0.056 0.000 1.066 238 V CB 1.861 33.733 31.823 0.080 0.000 1.085 238 V HN 0.189 nan 8.190 nan 0.000 0.456 239 T N -0.502 114.075 114.554 0.038 0.000 2.944 239 T HA 0.463 4.812 4.350 -0.002 0.000 0.284 239 T C 0.662 175.355 174.700 -0.013 0.000 1.010 239 T CA 0.273 62.386 62.100 0.022 0.000 1.025 239 T CB 1.497 70.386 68.868 0.035 0.000 1.079 239 T HN 0.965 nan 8.240 nan 0.000 0.516 240 S N 2.070 117.748 115.700 -0.037 0.000 2.840 240 S HA 0.250 4.719 4.470 -0.002 0.000 0.235 240 S C 0.247 174.551 174.600 -0.493 0.000 0.968 240 S CA -0.494 57.622 58.200 -0.141 0.000 1.026 240 S CB -0.660 62.539 63.200 -0.003 0.000 0.788 240 S HN 0.768 nan 8.310 nan 0.000 0.487 241 S N 0.347 115.822 115.700 -0.376 0.000 2.651 241 S HA 0.474 4.943 4.470 -0.002 0.000 0.279 241 S C -1.106 173.412 174.600 -0.137 0.000 1.148 241 S CA -1.207 56.736 58.200 -0.429 0.000 0.837 241 S CB 0.690 63.623 63.200 -0.446 0.000 1.138 241 S HN 0.192 nan 8.310 nan 0.000 0.478 242 N N 1.507 120.168 118.700 -0.065 0.000 2.415 242 N HA 0.262 5.001 4.740 -0.002 0.000 0.250 242 N C 1.051 176.623 175.510 0.102 0.000 1.127 242 N CA 0.043 53.115 53.050 0.036 0.000 0.945 242 N CB 1.035 39.555 38.487 0.055 0.000 1.196 242 N HN 0.796 nan 8.380 nan 0.000 0.499 243 T N -2.010 112.602 114.554 0.096 0.000 3.113 243 T HA -0.055 4.294 4.350 -0.002 0.000 0.256 243 T C 0.977 175.763 174.700 0.144 0.000 1.131 243 T CA -0.081 62.093 62.100 0.124 0.000 1.074 243 T CB -0.356 68.560 68.868 0.081 0.000 0.944 243 T HN 0.439 nan 8.240 nan 0.000 0.516 244 T N -0.740 113.884 114.554 0.117 0.000 2.899 244 T HA 0.660 5.009 4.350 -0.002 0.000 0.295 244 T C 1.778 176.502 174.700 0.040 0.000 1.033 244 T CA -0.271 61.869 62.100 0.066 0.000 1.084 244 T CB 1.220 70.111 68.868 0.037 0.000 0.979 244 T HN 0.188 nan 8.240 nan 0.000 0.532 245 A N 1.837 124.641 122.820 -0.026 0.000 2.067 245 A HA -0.068 4.251 4.320 -0.002 0.000 0.224 245 A C 2.437 179.918 177.584 -0.172 0.000 1.172 245 A CA 2.173 54.142 52.037 -0.112 0.000 0.662 245 A CB -1.740 17.181 19.000 -0.131 0.000 0.814 245 A HN 1.180 nan 8.150 nan 0.000 0.468 246 G N -1.043 107.695 108.800 -0.103 0.000 2.470 246 G HA2 0.070 4.029 3.960 -0.002 0.000 0.220 246 G HA3 0.070 4.029 3.960 -0.002 0.000 0.220 246 G C 1.343 176.185 174.900 -0.097 0.000 1.121 246 G CA 1.107 46.147 45.100 -0.100 0.000 0.766 246 G HN 0.772 nan 8.290 nan 0.000 0.553 247 G N 0.288 109.057 108.800 -0.052 0.000 2.534 247 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.217 247 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.217 247 G C 1.651 176.467 174.900 -0.141 0.000 1.128 247 G CA 0.905 46.026 45.100 0.036 0.000 0.784 247 G HN 0.309 nan 8.290 nan 0.000 0.542 248 V N 1.546 121.083 119.914 -0.628 0.000 2.261 248 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 248 V C 3.286 179.107 176.094 -0.455 0.000 1.047 248 V CA 2.157 63.849 62.300 -1.013 0.000 1.015 248 V CB -0.952 30.198 31.823 -1.122 0.000 0.642 248 V HN 0.447 nan 8.190 nan 0.000 0.446 249 A N 0.821 123.444 122.820 -0.329 0.000 1.855 249 A HA -0.224 4.095 4.320 -0.002 0.000 0.215 249 A C 2.538 180.086 177.584 -0.061 0.000 1.191 249 A CA 2.730 54.662 52.037 -0.175 0.000 0.613 249 A CB -1.174 17.732 19.000 -0.156 0.000 0.829 249 A HN 0.644 nan 8.150 nan 0.000 0.442 250 T N -2.481 112.051 114.554 -0.036 0.000 2.708 250 T HA -0.019 4.330 4.350 -0.002 0.000 0.266 250 T C 1.784 176.533 174.700 0.082 0.000 1.037 250 T CA 1.702 63.818 62.100 0.026 0.000 1.146 250 T CB -0.964 67.925 68.868 0.035 0.000 0.865 250 T HN 0.475 nan 8.240 nan 0.000 0.435 251 G N 0.449 109.327 108.800 0.129 0.000 2.848 251 G HA2 0.182 4.141 3.960 -0.002 0.000 0.208 251 G HA3 0.182 4.141 3.960 -0.002 0.000 0.208 251 G C 1.543 176.587 174.900 0.240 0.000 1.152 251 G CA 0.800 46.034 45.100 0.225 0.000 0.789 251 G HN 0.752 nan 8.290 nan 0.000 0.531 252 S N -2.612 113.196 115.700 0.180 0.000 2.727 252 S HA 0.411 4.879 4.470 -0.002 0.000 0.249 252 S C 1.688 176.378 174.600 0.149 0.000 1.079 252 S CA 1.053 59.385 58.200 0.220 0.000 0.912 252 S CB 0.458 63.874 63.200 0.360 0.000 0.861 252 S HN 1.363 nan 8.310 nan 0.000 0.484 253 G N 1.126 109.986 108.800 0.099 0.000 2.179 253 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.220 253 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.220 253 G C -0.198 174.754 174.900 0.086 0.000 0.990 253 G CA 0.065 45.213 45.100 0.079 0.000 0.646 253 G HN 0.791 nan 8.290 nan 0.000 0.517 254 L N 2.341 123.623 121.223 0.099 0.000 2.349 254 L HA 0.712 5.051 4.340 -0.002 0.000 0.275 254 L C 1.112 178.032 176.870 0.083 0.000 1.115 254 L CA 0.309 55.231 54.840 0.137 0.000 0.820 254 L CB 0.849 43.017 42.059 0.182 0.000 1.135 254 L HN 0.469 nan 8.230 nan 0.000 0.445 255 G N 5.592 114.500 108.800 0.180 0.000 2.313 255 G HA2 0.186 4.145 3.960 -0.002 0.000 0.250 255 G HA3 0.186 4.145 3.960 -0.002 0.000 0.250 255 G C -1.557 173.237 174.900 -0.176 0.000 1.281 255 G CA -0.446 44.650 45.100 -0.007 0.000 0.917 255 G HN 0.754 nan 8.290 nan 0.000 0.501 256 P HA -0.237 nan 4.420 nan 0.000 0.218 256 P C 1.480 178.616 177.300 -0.273 0.000 1.154 256 P CA 1.112 64.082 63.100 -0.218 0.000 0.872 256 P CB 0.181 31.774 31.700 -0.177 0.000 0.790 257 R N -1.599 118.650 120.500 -0.418 0.000 2.341 257 R HA -0.098 4.241 4.340 -0.002 0.000 0.213 257 R C 1.492 177.544 176.300 -0.415 0.000 1.082 257 R CA 0.816 56.647 56.100 -0.448 0.000 1.017 257 R CB -0.476 29.510 30.300 -0.522 0.000 0.860 257 R HN 0.349 nan 8.270 nan 0.000 0.473 258 Y N -0.621 119.656 120.300 -0.037 0.000 2.461 258 Y HA 0.118 4.667 4.550 -0.001 0.000 0.277 258 Y C 0.531 176.426 175.900 -0.009 0.000 1.182 258 Y CA -0.680 57.418 58.100 -0.004 0.000 1.276 258 Y CB 0.219 38.696 38.460 0.027 0.000 1.087 258 Y HN -0.286 nan 8.280 nan 0.000 0.519 259 V N 2.120 122.039 119.914 0.008 0.000 2.427 259 V HA 0.027 4.146 4.120 -0.002 0.000 0.268 259 V C 0.505 176.607 176.094 0.014 0.000 1.046 259 V CA -0.091 62.193 62.300 -0.027 0.000 0.970 259 V CB 1.028 32.765 31.823 -0.145 0.000 1.001 259 V HN 0.288 nan 8.190 nan 0.000 0.476 260 D N 2.850 123.292 120.400 0.070 0.000 2.259 260 D HA 0.044 4.683 4.640 -0.002 0.000 0.216 260 D C -0.046 176.303 176.300 0.083 0.000 0.961 260 D CA 1.215 55.260 54.000 0.075 0.000 0.878 260 D CB 0.505 41.367 40.800 0.104 0.000 1.009 260 D HN 0.522 nan 8.370 nan 0.000 0.490 261 Y N 0.639 120.892 120.300 -0.078 0.000 2.433 261 Y HA 0.379 4.928 4.550 -0.002 0.000 0.337 261 Y C -1.499 174.334 175.900 -0.112 0.000 1.026 261 Y CA -0.957 57.076 58.100 -0.111 0.000 1.037 261 Y CB 1.702 40.069 38.460 -0.154 0.000 1.245 261 Y HN -0.393 nan 8.280 nan 0.000 0.443 262 V N 7.380 127.190 119.914 -0.174 0.000 2.357 262 V HA 0.345 4.464 4.120 -0.002 0.000 0.284 262 V C -0.664 175.391 176.094 -0.066 0.000 1.018 262 V CA -0.822 61.431 62.300 -0.079 0.000 0.841 262 V CB 1.392 33.120 31.823 -0.158 0.000 0.991 262 V HN 0.682 nan 8.190 nan 0.000 0.437 263 L N 4.844 126.171 121.223 0.173 0.000 2.282 263 L HA 0.739 5.078 4.340 -0.002 0.000 0.288 263 L C 0.457 177.402 176.870 0.124 0.000 1.033 263 L CA -0.013 54.965 54.840 0.230 0.000 0.807 263 L CB 1.394 43.605 42.059 0.252 0.000 1.209 263 L HN 0.750 nan 8.230 nan 0.000 0.423 264 G N 6.199 115.083 108.800 0.139 0.000 2.347 264 G HA2 0.417 4.376 3.960 -0.002 0.000 0.314 264 G HA3 0.417 4.376 3.960 -0.002 0.000 0.314 264 G C -0.233 174.811 174.900 0.240 0.000 1.126 264 G CA -0.549 44.675 45.100 0.205 0.000 0.929 264 G HN 0.458 nan 8.290 nan 0.000 0.441 265 I N 3.078 123.719 120.570 0.117 0.000 2.436 265 I HA 0.160 4.329 4.170 -0.002 0.000 0.289 265 I C -0.221 175.896 176.117 -0.000 0.000 1.083 265 I CA -0.748 60.583 61.300 0.052 0.000 1.372 265 I CB 0.902 38.906 38.000 0.008 0.000 1.408 265 I HN 0.191 nan 8.210 nan 0.000 0.516 266 L N 7.753 128.942 121.223 -0.057 0.000 2.342 266 L HA 0.341 4.680 4.340 -0.002 0.000 0.276 266 L C 1.187 177.982 176.870 -0.125 0.000 0.997 266 L CA -0.116 54.620 54.840 -0.173 0.000 0.838 266 L CB 1.049 42.826 42.059 -0.469 0.000 1.224 266 L HN 0.562 nan 8.230 nan 0.000 0.416 267 K N 4.314 124.640 120.400 -0.124 0.000 2.280 267 K HA -0.021 4.298 4.320 -0.002 0.000 0.202 267 K C 1.086 177.622 176.600 -0.107 0.000 1.047 267 K CA 1.333 57.521 56.287 -0.164 0.000 0.942 267 K CB 0.120 32.430 32.500 -0.316 0.000 0.739 267 K HN 0.941 nan 8.250 nan 0.000 0.457 268 A N -1.871 120.967 122.820 0.031 0.000 3.614 268 A HA -0.209 4.110 4.320 -0.002 0.000 0.246 268 A C -0.156 177.722 177.584 0.489 0.000 1.044 268 A CA 1.324 53.541 52.037 0.300 0.000 1.548 268 A CB -2.111 17.127 19.000 0.395 0.000 0.974 268 A HN 0.619 nan 8.150 nan 0.000 0.844 269 Y N -3.005 117.453 120.300 0.264 0.000 2.677 269 Y HA 0.726 5.275 4.550 -0.002 0.000 0.334 269 Y C -0.365 175.684 175.900 0.249 0.000 1.196 269 Y CA -0.554 57.716 58.100 0.283 0.000 1.059 269 Y CB 0.254 38.832 38.460 0.196 0.000 1.315 269 Y HN 0.418 nan 8.280 nan 0.000 0.455 270 S N 1.077 117.023 115.700 0.409 0.000 2.549 270 S HA 0.796 5.265 4.470 -0.002 0.000 0.297 270 S C -0.553 174.243 174.600 0.328 0.000 1.115 270 S CA -0.353 58.061 58.200 0.356 0.000 1.059 270 S CB 1.570 65.170 63.200 0.668 0.000 1.046 270 S HN 0.917 nan 8.310 nan 0.000 0.506 271 T N -0.153 114.454 114.554 0.089 0.000 2.906 271 T HA 0.758 5.107 4.350 -0.002 0.000 0.295 271 T C -0.867 173.638 174.700 -0.326 0.000 1.061 271 T CA -1.004 61.079 62.100 -0.028 0.000 1.000 271 T CB 1.747 70.614 68.868 -0.002 0.000 1.103 271 T HN 0.603 nan 8.240 nan 0.000 0.486 272 R N 1.259 121.471 120.500 -0.479 0.000 2.548 272 R HA 0.618 4.957 4.340 -0.002 0.000 0.280 272 R C -1.966 174.132 176.300 -0.336 0.000 1.061 272 R CA -0.752 54.972 56.100 -0.628 0.000 0.915 272 R CB 2.165 31.626 30.300 -1.399 0.000 1.210 272 R HN 0.704 nan 8.270 nan 0.000 0.442 273 V N 2.072 121.856 119.914 -0.217 0.000 2.444 273 V HA 0.917 5.036 4.120 -0.002 0.000 0.294 273 V C 0.356 176.382 176.094 -0.115 0.000 1.022 273 V CA -0.142 62.078 62.300 -0.132 0.000 0.850 273 V CB 1.016 32.801 31.823 -0.063 0.000 0.992 273 V HN 1.083 nan 8.190 nan 0.000 0.426 274 G N 2.909 111.644 108.800 -0.108 0.000 2.440 274 G HA2 0.490 4.449 3.960 -0.002 0.000 0.684 274 G HA3 0.490 4.449 3.960 -0.002 0.000 0.684 274 G C -0.365 174.453 174.900 -0.138 0.000 1.309 274 G CA -0.176 44.877 45.100 -0.079 0.000 0.931 274 G HN 1.591 nan 8.290 nan 0.000 0.612 275 A N -0.657 122.089 122.820 -0.125 0.000 2.366 275 A HA 1.103 5.422 4.320 -0.002 0.000 0.249 275 A C 1.171 178.478 177.584 -0.461 0.000 1.084 275 A CA 1.192 53.048 52.037 -0.301 0.000 0.794 275 A CB 0.745 19.547 19.000 -0.329 0.000 1.034 275 A HN 2.890 nan 8.150 nan 0.000 0.491 276 G N 0.014 108.432 108.800 -0.637 0.000 2.321 276 G HA2 0.379 4.338 3.960 -0.002 0.000 0.339 276 G HA3 0.379 4.338 3.960 -0.002 0.000 0.339 276 G C -3.490 171.169 174.900 -0.402 0.000 1.518 276 G CA -0.859 43.911 45.100 -0.550 0.000 0.994 276 G HN 0.630 nan 8.290 nan 0.000 0.668 277 P HA 0.457 nan 4.420 nan 0.000 0.265 277 P C -0.706 176.445 177.300 -0.248 0.000 1.193 277 P CA 0.172 63.091 63.100 -0.301 0.000 0.765 277 P CB 0.280 31.617 31.700 -0.606 0.000 0.823 278 F N 5.824 125.621 119.950 -0.254 0.000 3.020 278 F HA 0.303 4.829 4.527 -0.002 0.000 0.389 278 F C -2.263 173.518 175.800 -0.032 0.000 1.265 278 F CA -2.735 55.108 58.000 -0.261 0.000 1.195 278 F CB 0.328 39.048 39.000 -0.466 0.000 2.250 278 F HN 0.193 nan 8.300 nan 0.000 0.627 279 P HA -0.206 nan 4.420 nan 0.000 0.217 279 P C 1.576 178.904 177.300 0.048 0.000 1.162 279 P CA 2.789 65.969 63.100 0.134 0.000 0.901 279 P CB 0.079 31.846 31.700 0.111 0.000 0.793 280 T N -3.858 110.756 114.554 0.099 0.000 3.252 280 T HA 0.040 4.389 4.350 -0.002 0.000 0.250 280 T C 0.540 174.986 174.700 -0.424 0.000 1.123 280 T CA -0.265 61.888 62.100 0.088 0.000 1.006 280 T CB -0.893 68.232 68.868 0.428 0.000 0.992 280 T HN 0.148 nan 8.240 nan 0.000 0.547 281 E N 1.095 120.661 120.200 -1.057 0.000 2.502 281 E HA 0.170 4.519 4.350 -0.002 0.000 0.261 281 E C -0.740 175.333 176.600 -0.878 0.000 0.974 281 E CA -0.052 55.504 56.400 -1.407 0.000 0.936 281 E CB 0.291 29.221 29.700 -1.283 0.000 0.926 281 E HN 0.483 nan 8.360 nan 0.000 0.459 282 L N 5.497 126.187 121.223 -0.889 0.000 2.322 282 L HA 0.291 4.630 4.340 -0.002 0.000 0.281 282 L C -0.311 176.120 176.870 -0.730 0.000 1.014 282 L CA -0.582 53.875 54.840 -0.639 0.000 0.815 282 L CB 0.888 42.612 42.059 -0.558 0.000 1.247 282 L HN 0.720 nan 8.230 nan 0.000 0.421 283 F N -0.481 119.374 119.950 -0.158 0.000 2.683 283 F HA 0.113 4.639 4.527 -0.002 0.000 0.306 283 F C 0.865 176.607 175.800 -0.096 0.000 1.102 283 F CA -0.917 57.012 58.000 -0.118 0.000 1.244 283 F CB 0.159 39.102 39.000 -0.094 0.000 1.029 283 F HN 0.467 nan 8.300 nan 0.000 0.545 284 D N -0.490 119.919 120.400 0.015 0.000 2.530 284 D HA 0.084 4.723 4.640 -0.002 0.000 0.282 284 D C 1.308 177.580 176.300 -0.047 0.000 1.204 284 D CA -0.344 53.653 54.000 -0.005 0.000 1.093 284 D CB 0.230 41.022 40.800 -0.014 0.000 1.154 284 D HN -0.118 nan 8.370 nan 0.000 0.593 285 E N -0.532 119.642 120.200 -0.043 0.000 2.058 285 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 285 E C 1.883 178.449 176.600 -0.057 0.000 0.997 285 E CA 1.905 58.280 56.400 -0.041 0.000 0.801 285 E CB -0.911 28.763 29.700 -0.043 0.000 0.746 285 E HN 0.680 nan 8.360 nan 0.000 0.450 286 T N 0.209 114.693 114.554 -0.116 0.000 2.788 286 T HA -0.099 4.250 4.350 -0.002 0.000 0.268 286 T C 1.977 176.546 174.700 -0.218 0.000 1.044 286 T CA 1.786 63.783 62.100 -0.171 0.000 1.139 286 T CB -0.467 68.240 68.868 -0.269 0.000 0.867 286 T HN 0.265 nan 8.240 nan 0.000 0.454 287 G N 0.460 109.097 108.800 -0.272 0.000 2.421 287 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 287 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 287 G C 1.466 176.244 174.900 -0.204 0.000 1.171 287 G CA 1.065 45.981 45.100 -0.306 0.000 0.775 287 G HN 0.676 nan 8.290 nan 0.000 0.543 288 E N -0.530 119.596 120.200 -0.123 0.000 2.077 288 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 288 E C 2.079 178.640 176.600 -0.065 0.000 0.989 288 E CA 0.772 57.125 56.400 -0.079 0.000 0.800 288 E CB -0.272 29.409 29.700 -0.031 0.000 0.746 288 E HN 0.396 nan 8.360 nan 0.000 0.452 289 F N 1.338 121.181 119.950 -0.178 0.000 2.095 289 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 289 F C 1.930 177.594 175.800 -0.227 0.000 1.104 289 F CA 1.464 59.359 58.000 -0.176 0.000 1.232 289 F CB -0.257 38.633 39.000 -0.184 0.000 0.987 289 F HN 0.003 nan 8.300 nan 0.000 0.475 290 L N -0.603 120.471 121.223 -0.248 0.000 2.042 290 L HA -0.306 4.033 4.340 -0.002 0.000 0.210 290 L C 2.878 179.492 176.870 -0.427 0.000 1.076 290 L CA 1.527 56.071 54.840 -0.494 0.000 0.749 290 L CB -1.052 40.684 42.059 -0.539 0.000 0.893 290 L HN 0.465 nan 8.230 nan 0.000 0.432 291 C N 0.280 119.412 119.300 -0.281 0.000 2.432 291 C HA -0.168 4.291 4.460 -0.002 0.000 0.277 291 C C 2.900 177.790 174.990 -0.166 0.000 1.249 291 C CA 0.997 59.883 59.018 -0.221 0.000 1.725 291 C CB -0.537 27.065 27.740 -0.230 0.000 2.028 291 C HN 0.391 nan 8.230 nan 0.000 0.477 292 K N -0.308 119.991 120.400 -0.169 0.000 1.973 292 K HA -0.152 4.167 4.320 -0.002 0.000 0.212 292 K C 2.359 178.853 176.600 -0.177 0.000 1.047 292 K CA 1.577 57.798 56.287 -0.109 0.000 0.937 292 K CB -0.422 32.005 32.500 -0.121 0.000 0.721 292 K HN 0.482 nan 8.250 nan 0.000 0.440 293 Q N -0.379 119.182 119.800 -0.399 0.000 2.152 293 Q HA -0.136 4.203 4.340 -0.002 0.000 0.206 293 Q C 2.010 177.895 176.000 -0.192 0.000 0.985 293 Q CA 1.823 57.383 55.803 -0.405 0.000 0.863 293 Q CB -0.513 27.737 28.738 -0.814 0.000 0.904 293 Q HN 0.486 nan 8.270 nan 0.000 0.422 294 G N 0.756 109.456 108.800 -0.166 0.000 3.088 294 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.212 294 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.212 294 G C 0.388 175.336 174.900 0.079 0.000 1.173 294 G CA -0.011 45.104 45.100 0.025 0.000 0.779 294 G HN 0.581 nan 8.290 nan 0.000 0.540 295 N N 0.718 119.459 118.700 0.067 0.000 2.699 295 N HA -0.158 4.581 4.740 -0.002 0.000 0.256 295 N C -0.714 174.929 175.510 0.222 0.000 0.993 295 N CA 0.124 53.283 53.050 0.182 0.000 0.759 295 N CB -0.287 38.284 38.487 0.140 0.000 0.906 295 N HN 0.203 nan 8.380 nan 0.000 0.541 296 E N 1.186 121.428 120.200 0.070 0.000 1.775 296 E HA 0.116 4.465 4.350 -0.002 0.000 0.266 296 E C -0.770 175.638 176.600 -0.321 0.000 1.191 296 E CA 0.440 56.801 56.400 -0.064 0.000 1.048 296 E CB -0.381 29.264 29.700 -0.092 0.000 1.081 296 E HN 0.281 nan 8.360 nan 0.000 0.434 297 F N -0.679 119.287 119.950 0.027 0.000 2.556 297 F HA 0.355 4.881 4.527 -0.002 0.000 0.314 297 F C 1.182 177.001 175.800 0.031 0.000 1.106 297 F CA -1.193 56.820 58.000 0.021 0.000 0.911 297 F CB 1.643 40.652 39.000 0.016 0.000 1.190 297 F HN 0.214 nan 8.300 nan 0.000 0.448 298 G N 1.265 110.176 108.800 0.185 0.000 2.138 298 G HA2 0.235 4.194 3.960 -0.002 0.000 0.256 298 G HA3 0.235 4.194 3.960 -0.002 0.000 0.256 298 G C 0.804 175.797 174.900 0.154 0.000 1.141 298 G CA 0.266 45.446 45.100 0.134 0.000 0.967 298 G HN 1.015 nan 8.290 nan 0.000 0.435 299 A N 2.735 125.644 122.820 0.147 0.000 2.225 299 A HA 0.099 4.418 4.320 -0.002 0.000 0.215 299 A C 2.099 179.836 177.584 0.255 0.000 1.164 299 A CA 1.965 54.099 52.037 0.162 0.000 0.710 299 A CB 0.016 19.089 19.000 0.121 0.000 0.780 299 A HN 0.591 nan 8.150 nan 0.000 0.473 300 T N -1.957 112.727 114.554 0.217 0.000 3.182 300 T HA 0.008 4.356 4.350 -0.002 0.000 0.244 300 T C 2.066 176.803 174.700 0.061 0.000 0.981 300 T CA 1.211 63.422 62.100 0.186 0.000 1.182 300 T CB -0.183 68.776 68.868 0.152 0.000 1.043 300 T HN 0.631 nan 8.240 nan 0.000 0.424 301 T N -0.765 113.825 114.554 0.060 0.000 3.051 301 T HA 0.385 4.734 4.350 -0.002 0.000 0.255 301 T C 1.957 176.694 174.700 0.061 0.000 1.085 301 T CA 1.093 63.215 62.100 0.037 0.000 1.109 301 T CB -0.106 68.778 68.868 0.028 0.000 0.921 301 T HN 0.598 nan 8.240 nan 0.000 0.488 302 G N 2.735 111.595 108.800 0.100 0.000 2.179 302 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 302 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 302 G C 0.271 175.294 174.900 0.205 0.000 0.977 302 G CA 0.170 45.347 45.100 0.128 0.000 0.641 302 G HN 1.010 nan 8.290 nan 0.000 0.533 303 R N 0.312 120.906 120.500 0.158 0.000 2.582 303 R HA 0.546 4.885 4.340 -0.002 0.000 0.271 303 R C 0.611 177.008 176.300 0.162 0.000 1.078 303 R CA -0.422 55.774 56.100 0.160 0.000 1.127 303 R CB 0.845 31.188 30.300 0.071 0.000 1.038 303 R HN 0.344 nan 8.270 nan 0.000 0.500 304 R N 2.161 122.721 120.500 0.101 0.000 2.570 304 R HA 0.033 4.372 4.340 -0.002 0.000 0.277 304 R C -0.581 175.565 176.300 -0.256 0.000 1.039 304 R CA 0.005 55.921 56.100 -0.306 0.000 1.065 304 R CB 0.614 30.766 30.300 -0.247 0.000 0.964 304 R HN 0.627 nan 8.270 nan 0.000 0.428 305 R N 3.525 123.813 120.500 -0.354 0.000 2.404 305 R HA 0.223 4.562 4.340 -0.002 0.000 0.291 305 R C -0.129 176.067 176.300 -0.174 0.000 1.025 305 R CA -0.629 55.349 56.100 -0.204 0.000 0.991 305 R CB 1.149 31.355 30.300 -0.157 0.000 1.053 305 R HN 0.571 nan 8.270 nan 0.000 0.479 306 R N 0.685 121.115 120.500 -0.116 0.000 2.594 306 R HA 0.150 4.489 4.340 -0.002 0.000 0.272 306 R C 0.131 176.474 176.300 0.072 0.000 1.074 306 R CA 0.110 56.182 56.100 -0.047 0.000 1.105 306 R CB 0.694 31.015 30.300 0.035 0.000 1.008 306 R HN 0.676 nan 8.270 nan 0.000 0.472 307 T N -1.509 113.050 114.554 0.009 0.000 2.906 307 T HA 0.832 5.181 4.350 -0.002 0.000 0.295 307 T C -0.017 174.607 174.700 -0.127 0.000 1.075 307 T CA -0.707 61.435 62.100 0.071 0.000 1.005 307 T CB 2.449 71.283 68.868 -0.057 0.000 1.136 307 T HN 0.721 nan 8.240 nan 0.000 0.498 308 G N -0.517 108.290 108.800 0.011 0.000 2.548 308 G HA2 0.515 4.474 3.960 -0.002 0.000 0.301 308 G HA3 0.515 4.474 3.960 -0.002 0.000 0.301 308 G C -1.809 173.115 174.900 0.040 0.000 1.349 308 G CA -1.247 43.703 45.100 -0.250 0.000 0.792 308 G HN 0.764 nan 8.290 nan 0.000 0.481 309 W N -0.763 120.656 121.300 0.198 0.000 2.086 309 W HA 0.523 5.181 4.660 -0.002 0.000 0.355 309 W C 0.622 177.371 176.519 0.383 0.000 1.313 309 W CA -0.614 56.903 57.345 0.287 0.000 1.358 309 W CB 0.642 30.268 29.460 0.277 0.000 1.166 309 W HN 0.377 nan 8.180 nan 0.000 0.630 310 L N 2.917 124.536 121.223 0.659 0.000 2.462 310 L HA 0.081 4.420 4.340 -0.002 0.000 0.272 310 L C -0.202 176.915 176.870 0.411 0.000 1.166 310 L CA 0.336 55.450 54.840 0.456 0.000 0.880 310 L CB -0.202 42.073 42.059 0.360 0.000 1.142 310 L HN 0.239 nan 8.230 nan 0.000 0.473 311 D N 3.361 123.987 120.400 0.376 0.000 2.428 311 D HA 0.124 4.763 4.640 -0.002 0.000 0.221 311 D C 0.672 177.079 176.300 0.178 0.000 1.123 311 D CA -0.047 54.158 54.000 0.341 0.000 0.869 311 D CB 1.369 42.462 40.800 0.489 0.000 1.032 311 D HN 0.733 nan 8.370 nan 0.000 0.506 312 T N 2.364 116.986 114.554 0.113 0.000 2.951 312 T HA -0.056 4.293 4.350 -0.002 0.000 0.268 312 T C 1.965 176.649 174.700 -0.028 0.000 1.073 312 T CA 0.598 62.716 62.100 0.030 0.000 1.134 312 T CB 0.339 69.217 68.868 0.016 0.000 0.884 312 T HN 0.281 nan 8.240 nan 0.000 0.479 313 V N 1.636 121.496 119.914 -0.090 0.000 2.270 313 V HA -0.124 3.995 4.120 -0.002 0.000 0.245 313 V C 2.876 178.874 176.094 -0.161 0.000 1.043 313 V CA 1.728 63.861 62.300 -0.278 0.000 1.014 313 V CB -1.231 30.097 31.823 -0.824 0.000 0.645 313 V HN 0.487 nan 8.190 nan 0.000 0.447 314 A N -0.092 122.731 122.820 0.005 0.000 1.883 314 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 314 A C 2.411 179.992 177.584 -0.006 0.000 1.186 314 A CA 2.183 54.284 52.037 0.107 0.000 0.624 314 A CB -0.850 18.295 19.000 0.241 0.000 0.822 314 A HN 0.311 nan 8.150 nan 0.000 0.444 315 V N 0.120 120.028 119.914 -0.010 0.000 2.332 315 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 315 V C 2.612 178.728 176.094 0.035 0.000 1.055 315 V CA 2.291 64.588 62.300 -0.005 0.000 1.038 315 V CB -0.820 30.998 31.823 -0.009 0.000 0.651 315 V HN 0.522 nan 8.190 nan 0.000 0.450 316 R N -0.468 120.039 120.500 0.012 0.000 2.193 316 R HA -0.176 4.163 4.340 -0.002 0.000 0.229 316 R C 2.424 178.705 176.300 -0.031 0.000 1.110 316 R CA 1.225 57.323 56.100 -0.003 0.000 0.988 316 R CB -0.307 29.973 30.300 -0.032 0.000 0.871 316 R HN 0.343 nan 8.270 nan 0.000 0.458 317 R N 1.168 121.647 120.500 -0.034 0.000 2.075 317 R HA -0.043 4.296 4.340 -0.002 0.000 0.232 317 R C 1.949 178.224 176.300 -0.042 0.000 1.126 317 R CA 1.755 57.834 56.100 -0.034 0.000 0.963 317 R CB -0.567 29.736 30.300 0.005 0.000 0.858 317 R HN 0.173 nan 8.270 nan 0.000 0.435 318 A N -0.089 122.713 122.820 -0.030 0.000 1.902 318 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 318 A C 2.343 179.903 177.584 -0.040 0.000 1.181 318 A CA 1.739 53.758 52.037 -0.031 0.000 0.623 318 A CB -0.844 18.149 19.000 -0.010 0.000 0.818 318 A HN 0.184 nan 8.150 nan 0.000 0.443 319 V N 1.251 121.150 119.914 -0.025 0.000 2.252 319 V HA -0.395 3.724 4.120 -0.002 0.000 0.249 319 V C 2.909 178.929 176.094 -0.125 0.000 1.056 319 V CA 2.589 64.831 62.300 -0.097 0.000 1.022 319 V CB -1.033 30.733 31.823 -0.094 0.000 0.641 319 V HN 0.924 nan 8.190 nan 0.000 0.445 320 Q N -0.485 119.252 119.800 -0.105 0.000 2.083 320 Q HA -0.120 4.219 4.340 -0.002 0.000 0.198 320 Q C 2.241 178.160 176.000 -0.136 0.000 0.969 320 Q CA 1.628 57.360 55.803 -0.117 0.000 0.838 320 Q CB -0.480 28.197 28.738 -0.101 0.000 0.900 320 Q HN 0.526 nan 8.270 nan 0.000 0.436 321 L N 1.097 122.233 121.223 -0.145 0.000 2.042 321 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 321 L C 1.646 178.417 176.870 -0.165 0.000 1.076 321 L CA 1.100 55.822 54.840 -0.197 0.000 0.749 321 L CB -0.416 41.516 42.059 -0.212 0.000 0.893 321 L HN 0.386 nan 8.230 nan 0.000 0.432 322 N N -0.283 118.338 118.700 -0.132 0.000 2.336 322 N HA -0.020 4.719 4.740 -0.002 0.000 0.189 322 N C 0.493 175.913 175.510 -0.149 0.000 1.113 322 N CA 0.849 53.825 53.050 -0.123 0.000 0.858 322 N CB 0.315 38.749 38.487 -0.088 0.000 0.970 322 N HN 0.290 nan 8.380 nan 0.000 0.471 323 S N 0.010 115.614 115.700 -0.160 0.000 3.550 323 S HA -0.214 4.255 4.470 -0.002 0.000 0.372 323 S C 0.269 174.733 174.600 -0.226 0.000 0.966 323 S CA 0.162 58.255 58.200 -0.180 0.000 1.229 323 S CB -2.581 60.520 63.200 -0.165 0.000 0.917 323 S HN 0.331 nan 8.310 nan 0.000 0.496 324 L N 0.826 121.899 121.223 -0.252 0.000 2.514 324 L HA 0.091 4.430 4.340 -0.002 0.000 0.280 324 L C 1.616 178.232 176.870 -0.423 0.000 1.223 324 L CA 0.286 54.925 54.840 -0.335 0.000 0.864 324 L CB 0.335 42.147 42.059 -0.412 0.000 1.118 324 L HN 0.539 nan 8.230 nan 0.000 0.494 325 S N 0.792 116.150 115.700 -0.570 0.000 2.475 325 S HA 0.256 4.725 4.470 -0.002 0.000 0.224 325 S C 0.506 174.727 174.600 -0.632 0.000 1.042 325 S CA 0.426 58.184 58.200 -0.736 0.000 0.935 325 S CB 0.839 63.194 63.200 -1.409 0.000 0.801 325 S HN 0.893 nan 8.310 nan 0.000 0.509 326 G N -0.114 108.362 108.800 -0.540 0.000 2.576 326 G HA2 0.603 4.562 3.960 -0.002 0.000 0.290 326 G HA3 0.603 4.562 3.960 -0.002 0.000 0.290 326 G C -1.693 173.129 174.900 -0.130 0.000 1.442 326 G CA -0.817 44.134 45.100 -0.249 0.000 0.792 326 G HN 0.195 nan 8.290 nan 0.000 0.491 327 F N -0.775 119.186 119.950 0.019 0.000 2.523 327 F HA 0.586 5.112 4.527 -0.002 0.000 0.329 327 F C 0.314 176.131 175.800 0.029 0.000 1.061 327 F CA -0.835 57.172 58.000 0.013 0.000 0.967 327 F CB 2.470 41.464 39.000 -0.010 0.000 1.218 327 F HN 0.560 nan 8.300 nan 0.000 0.480 328 C N 5.040 124.488 119.300 0.247 0.000 2.386 328 C HA 0.551 5.010 4.460 -0.002 0.000 0.318 328 C C -0.750 174.271 174.990 0.051 0.000 1.128 328 C CA -0.857 58.231 59.018 0.116 0.000 1.438 328 C CB -0.625 27.163 27.740 0.080 0.000 1.987 328 C HN 0.699 nan 8.230 nan 0.000 0.426 329 L N 7.453 128.696 121.223 0.033 0.000 2.369 329 L HA 0.493 4.832 4.340 -0.002 0.000 0.279 329 L C 0.854 177.741 176.870 0.029 0.000 1.108 329 L CA 1.076 55.917 54.840 0.002 0.000 0.852 329 L CB 0.867 42.938 42.059 0.019 0.000 1.169 329 L HN 0.880 nan 8.230 nan 0.000 0.452 330 T N 0.900 115.464 114.554 0.017 0.000 2.948 330 T HA 0.452 4.801 4.350 -0.002 0.000 0.285 330 T C 0.363 175.107 174.700 0.074 0.000 1.019 330 T CA -0.762 61.355 62.100 0.028 0.000 1.013 330 T CB 1.374 70.239 68.868 -0.004 0.000 1.117 330 T HN 0.557 nan 8.240 nan 0.000 0.533 331 K N -0.474 119.985 120.400 0.098 0.000 3.193 331 K HA -0.181 4.138 4.320 -0.002 0.000 0.294 331 K C 1.002 177.772 176.600 0.284 0.000 1.185 331 K CA 0.728 57.133 56.287 0.196 0.000 0.866 331 K CB -1.916 30.716 32.500 0.220 0.000 1.227 331 K HN 0.684 nan 8.250 nan 0.000 0.467 332 L N 2.370 123.740 121.223 0.244 0.000 2.013 332 L HA -0.216 4.122 4.340 -0.002 0.000 0.212 332 L C 2.258 179.349 176.870 0.367 0.000 1.073 332 L CA 2.744 57.781 54.840 0.329 0.000 0.753 332 L CB -0.380 41.830 42.059 0.251 0.000 0.890 332 L HN 0.367 nan 8.230 nan 0.000 0.432 333 D N -1.008 119.560 120.400 0.280 0.000 2.228 333 D HA -0.210 4.429 4.640 -0.002 0.000 0.203 333 D C 1.873 178.348 176.300 0.291 0.000 0.988 333 D CA 1.694 55.881 54.000 0.312 0.000 0.864 333 D CB -0.778 40.197 40.800 0.291 0.000 0.928 333 D HN 0.379 nan 8.370 nan 0.000 0.469 334 V N 0.858 120.920 119.914 0.248 0.000 3.078 334 V HA -0.142 3.977 4.120 -0.002 0.000 0.265 334 V C 2.447 178.591 176.094 0.083 0.000 1.122 334 V CA 0.804 63.178 62.300 0.122 0.000 1.141 334 V CB -0.493 31.391 31.823 0.101 0.000 0.735 334 V HN 0.271 nan 8.190 nan 0.000 0.498 335 L N -1.027 120.278 121.223 0.136 0.000 2.529 335 L HA 0.141 4.480 4.340 -0.002 0.000 0.223 335 L C 0.316 177.025 176.870 -0.269 0.000 1.113 335 L CA -0.090 54.719 54.840 -0.052 0.000 0.861 335 L CB -0.319 41.626 42.059 -0.190 0.000 1.012 335 L HN 0.273 nan 8.230 nan 0.000 0.461 336 D N 1.381 121.760 120.400 -0.035 0.000 2.531 336 D HA 0.203 4.842 4.640 -0.002 0.000 0.239 336 D C 1.238 177.492 176.300 -0.078 0.000 1.144 336 D CA 1.475 55.443 54.000 -0.055 0.000 0.869 336 D CB 0.964 41.893 40.800 0.215 0.000 1.160 336 D HN 0.327 nan 8.370 nan 0.000 0.484 337 G N 1.867 110.540 108.800 -0.212 0.000 2.308 337 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.221 337 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.221 337 G C 0.422 175.131 174.900 -0.318 0.000 1.032 337 G CA -0.348 44.649 45.100 -0.172 0.000 0.623 337 G HN 0.490 nan 8.290 nan 0.000 0.506 338 L N 1.063 122.023 121.223 -0.437 0.000 2.499 338 L HA 0.239 4.578 4.340 -0.002 0.000 0.273 338 L C 1.898 178.571 176.870 -0.329 0.000 1.195 338 L CA 0.172 54.751 54.840 -0.435 0.000 0.882 338 L CB 0.904 42.739 42.059 -0.374 0.000 1.133 338 L HN 0.203 nan 8.230 nan 0.000 0.483 339 K N 2.514 122.769 120.400 -0.241 0.000 2.057 339 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 339 K C 0.277 176.787 176.600 -0.150 0.000 1.049 339 K CA 1.344 57.533 56.287 -0.163 0.000 0.931 339 K CB 0.242 32.666 32.500 -0.126 0.000 0.714 339 K HN 0.760 nan 8.250 nan 0.000 0.440 340 E N -1.313 118.785 120.200 -0.168 0.000 2.413 340 E HA 0.441 4.790 4.350 -0.002 0.000 0.277 340 E C -1.279 175.172 176.600 -0.250 0.000 0.958 340 E CA -1.141 55.152 56.400 -0.178 0.000 0.779 340 E CB 1.914 31.524 29.700 -0.150 0.000 1.278 340 E HN -0.097 nan 8.360 nan 0.000 0.456 341 V N -1.289 118.422 119.914 -0.338 0.000 2.841 341 V HA 0.770 4.889 4.120 -0.002 0.000 0.310 341 V C -0.976 174.729 176.094 -0.648 0.000 1.090 341 V CA -0.920 61.061 62.300 -0.532 0.000 0.930 341 V CB 1.525 33.104 31.823 -0.406 0.000 1.014 341 V HN 0.928 nan 8.190 nan 0.000 0.425 342 K N 3.848 123.514 120.400 -1.222 0.000 2.444 342 K HA 0.943 5.262 4.320 -0.002 0.000 0.252 342 K C -1.445 174.955 176.600 -0.333 0.000 0.993 342 K CA -1.047 54.770 56.287 -0.783 0.000 0.847 342 K CB 2.549 34.416 32.500 -1.055 0.000 1.340 342 K HN 0.969 nan 8.250 nan 0.000 0.446 343 L N -1.858 119.403 121.223 0.064 0.000 2.445 343 L HA 0.553 4.892 4.340 -0.002 0.000 0.262 343 L C -0.839 176.226 176.870 0.325 0.000 0.974 343 L CA -0.882 54.126 54.840 0.279 0.000 0.822 343 L CB 1.668 43.857 42.059 0.216 0.000 1.339 343 L HN 0.885 nan 8.230 nan 0.000 0.409 344 C N 3.143 122.628 119.300 0.308 0.000 2.627 344 C HA 0.527 4.986 4.460 -0.002 0.000 0.404 344 C C 1.685 176.708 174.990 0.055 0.000 1.340 344 C CA 0.364 59.422 59.018 0.066 0.000 1.758 344 C CB -0.275 27.516 27.740 0.086 0.000 2.501 344 C HN 0.892 nan 8.230 nan 0.000 0.588 345 V N 3.639 123.558 119.914 0.008 0.000 3.605 345 V HA 0.645 4.764 4.120 -0.002 0.000 0.284 345 V C 0.565 176.629 176.094 -0.051 0.000 1.386 345 V CA 0.793 63.086 62.300 -0.012 0.000 1.053 345 V CB -0.851 30.975 31.823 0.005 0.000 0.857 345 V HN 1.263 nan 8.190 nan 0.000 0.436 346 A N -0.861 121.935 122.820 -0.039 0.000 2.586 346 A HA 0.807 5.126 4.320 -0.002 0.000 0.290 346 A C -2.085 175.575 177.584 0.127 0.000 1.086 346 A CA -0.495 51.519 52.037 -0.039 0.000 0.665 346 A CB 1.228 20.220 19.000 -0.013 0.000 1.279 346 A HN 0.162 nan 8.150 nan 0.000 0.423 347 Y N -0.058 120.211 120.300 -0.052 0.000 2.446 347 Y HA 0.735 5.284 4.550 -0.002 0.000 0.345 347 Y C 0.291 176.168 175.900 -0.040 0.000 0.984 347 Y CA -1.237 56.833 58.100 -0.049 0.000 1.058 347 Y CB 1.978 40.400 38.460 -0.063 0.000 1.220 347 Y HN 0.770 nan 8.280 nan 0.000 0.455 348 R N 3.400 123.962 120.500 0.103 0.000 2.215 348 R HA 0.436 4.775 4.340 -0.002 0.000 0.336 348 R C -0.844 175.474 176.300 0.030 0.000 0.996 348 R CA -0.397 55.733 56.100 0.051 0.000 0.847 348 R CB 0.223 30.542 30.300 0.031 0.000 1.127 348 R HN 0.459 nan 8.270 nan 0.000 0.465 349 M N 6.682 126.301 119.600 0.032 0.000 2.241 349 M HA 0.235 4.714 4.480 -0.002 0.000 0.335 349 M C -1.344 174.964 176.300 0.013 0.000 1.122 349 M CA -2.750 52.560 55.300 0.016 0.000 1.164 349 M CB 0.625 33.234 32.600 0.015 0.000 1.459 349 M HN 0.435 nan 8.290 nan 0.000 0.461 350 P HA -0.168 nan 4.420 nan 0.000 0.222 350 P C 0.181 177.490 177.300 0.015 0.000 1.142 350 P CA 1.377 64.486 63.100 0.016 0.000 0.788 350 P CB -0.145 31.568 31.700 0.021 0.000 0.767 351 D N -2.001 118.407 120.400 0.014 0.000 2.388 351 D HA 0.180 4.819 4.640 -0.002 0.000 0.221 351 D C 1.383 177.690 176.300 0.012 0.000 1.133 351 D CA -0.031 53.977 54.000 0.013 0.000 0.831 351 D CB -0.578 40.229 40.800 0.012 0.000 0.962 351 D HN 0.208 nan 8.370 nan 0.000 0.502 352 G N 0.876 109.684 108.800 0.014 0.000 2.225 352 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.254 352 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.254 352 G C 0.413 175.321 174.900 0.014 0.000 0.988 352 G CA 0.083 45.191 45.100 0.014 0.000 0.625 352 G HN 0.630 nan 8.290 nan 0.000 0.527 353 R N 1.472 121.979 120.500 0.013 0.000 2.543 353 R HA 0.430 4.769 4.340 -0.002 0.000 0.277 353 R C 0.068 176.378 176.300 0.017 0.000 1.074 353 R CA -0.055 56.052 56.100 0.011 0.000 1.076 353 R CB 0.335 30.639 30.300 0.007 0.000 0.993 353 R HN 0.427 nan 8.270 nan 0.000 0.459 354 E N 3.050 123.258 120.200 0.014 0.000 2.249 354 E HA 0.320 4.669 4.350 -0.002 0.000 0.280 354 E C -1.447 175.158 176.600 0.009 0.000 1.016 354 E CA -0.689 55.722 56.400 0.018 0.000 0.830 354 E CB 1.515 31.222 29.700 0.012 0.000 1.081 354 E HN 0.296 nan 8.360 nan 0.000 0.395 355 V N 2.588 122.510 119.914 0.014 0.000 3.049 355 V HA 0.256 4.375 4.120 -0.002 0.000 0.309 355 V C 0.217 176.268 176.094 -0.070 0.000 1.148 355 V CA -0.354 61.935 62.300 -0.018 0.000 0.990 355 V CB 2.440 34.261 31.823 -0.004 0.000 1.039 355 V HN 0.920 nan 8.190 nan 0.000 0.430 356 T N -1.874 112.611 114.554 -0.116 0.000 3.252 356 T HA 0.320 4.669 4.350 -0.002 0.000 0.286 356 T C 0.154 174.717 174.700 -0.228 0.000 1.013 356 T CA -0.190 61.800 62.100 -0.185 0.000 0.914 356 T CB 0.099 68.895 68.868 -0.120 0.000 1.131 356 T HN 0.513 nan 8.240 nan 0.000 0.529 357 T N 2.857 117.278 114.554 -0.223 0.000 2.876 357 T HA 0.622 4.971 4.350 -0.002 0.000 0.289 357 T C -0.053 174.500 174.700 -0.244 0.000 1.014 357 T CA -0.525 61.457 62.100 -0.197 0.000 0.986 357 T CB 1.915 70.713 68.868 -0.116 0.000 1.021 357 T HN 0.520 nan 8.240 nan 0.000 0.458 358 T N 1.836 116.249 114.554 -0.236 0.000 2.922 358 T HA 0.633 4.982 4.350 -0.002 0.000 0.285 358 T C -2.621 171.889 174.700 -0.318 0.000 1.005 358 T CA -1.782 60.145 62.100 -0.288 0.000 1.061 358 T CB 0.743 69.494 68.868 -0.195 0.000 1.007 358 T HN 0.180 nan 8.240 nan 0.000 0.502 359 P HA 0.350 nan 4.420 nan 0.000 0.274 359 P C 0.419 177.598 177.300 -0.202 0.000 1.256 359 P CA -0.726 62.081 63.100 -0.488 0.000 0.795 359 P CB 0.666 31.854 31.700 -0.853 0.000 1.038 360 L N -0.141 121.134 121.223 0.085 0.000 2.639 360 L HA 0.344 4.683 4.340 -0.002 0.000 0.183 360 L C 1.160 178.343 176.870 0.523 0.000 1.308 360 L CA -0.023 55.000 54.840 0.305 0.000 0.875 360 L CB -1.288 40.880 42.059 0.181 0.000 1.189 360 L HN 0.290 nan 8.230 nan 0.000 0.523 361 A N 0.072 123.113 122.820 0.368 0.000 2.466 361 A HA 0.374 4.693 4.320 -0.002 0.000 0.238 361 A C 1.383 179.274 177.584 0.512 0.000 1.074 361 A CA 0.545 52.817 52.037 0.392 0.000 0.774 361 A CB 0.406 19.580 19.000 0.290 0.000 1.015 361 A HN 0.465 nan 8.150 nan 0.000 0.498 362 A N 1.367 124.419 122.820 0.387 0.000 1.896 362 A HA -0.265 4.054 4.320 -0.002 0.000 0.220 362 A C 1.653 179.460 177.584 0.372 0.000 1.206 362 A CA 2.493 54.718 52.037 0.313 0.000 0.647 362 A CB -0.955 18.237 19.000 0.321 0.000 0.828 362 A HN 0.843 nan 8.150 nan 0.000 0.455 363 D N 0.333 120.910 120.400 0.296 0.000 2.172 363 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 363 D C 1.032 177.478 176.300 0.244 0.000 0.999 363 D CA 1.560 55.699 54.000 0.232 0.000 0.856 363 D CB -0.465 40.442 40.800 0.179 0.000 0.934 363 D HN 0.493 nan 8.370 nan 0.000 0.453 364 D N -1.276 119.297 120.400 0.289 0.000 2.378 364 D HA -0.078 4.561 4.640 -0.002 0.000 0.227 364 D C 1.036 177.449 176.300 0.189 0.000 1.012 364 D CA 0.217 54.337 54.000 0.199 0.000 0.905 364 D CB -0.280 40.600 40.800 0.133 0.000 0.895 364 D HN 0.442 nan 8.370 nan 0.000 0.532 365 W N 0.887 122.240 121.300 0.087 0.000 3.127 365 W HA 0.256 4.915 4.660 -0.002 0.000 0.344 365 W C 2.058 178.591 176.519 0.024 0.000 1.151 365 W CA -0.725 56.656 57.345 0.060 0.000 1.765 365 W CB 0.191 29.704 29.460 0.089 0.000 1.085 365 W HN -0.158 nan 8.180 nan 0.000 0.596 366 K N 0.346 120.891 120.400 0.243 0.000 2.030 366 K HA -0.198 4.121 4.320 -0.002 0.000 0.222 366 K C 1.764 178.422 176.600 0.096 0.000 1.056 366 K CA 2.051 58.425 56.287 0.146 0.000 0.957 366 K CB -0.722 31.847 32.500 0.115 0.000 0.727 366 K HN 0.190 nan 8.250 nan 0.000 0.452 367 G N 0.576 109.417 108.800 0.069 0.000 3.707 367 G HA2 0.215 4.174 3.960 -0.002 0.000 0.286 367 G HA3 0.215 4.174 3.960 -0.002 0.000 0.286 367 G C -0.266 174.647 174.900 0.020 0.000 1.112 367 G CA -0.040 45.084 45.100 0.041 0.000 0.861 367 G HN 0.253 nan 8.290 nan 0.000 0.534 368 V N -1.813 118.108 119.914 0.011 0.000 2.637 368 V HA 0.517 4.636 4.120 -0.002 0.000 0.296 368 V C -0.660 175.378 176.094 -0.093 0.000 1.046 368 V CA -0.664 61.593 62.300 -0.072 0.000 1.066 368 V CB 1.513 33.224 31.823 -0.187 0.000 0.968 368 V HN 0.087 nan 8.190 nan 0.000 0.483 369 E N 5.964 126.110 120.200 -0.090 0.000 2.212 369 E HA 0.533 4.882 4.350 -0.002 0.000 0.268 369 E C -2.769 173.787 176.600 -0.072 0.000 0.902 369 E CA -2.020 54.348 56.400 -0.053 0.000 0.779 369 E CB 2.439 32.139 29.700 -0.001 0.000 1.172 369 E HN 0.687 nan 8.360 nan 0.000 0.409 370 P HA 0.389 nan 4.420 nan 0.000 0.284 370 P C -0.332 176.811 177.300 -0.262 0.000 1.253 370 P CA -0.374 62.618 63.100 -0.179 0.000 0.800 370 P CB 1.122 32.606 31.700 -0.360 0.000 0.961 371 I N 3.536 123.974 120.570 -0.221 0.000 2.382 371 I HA 0.295 4.464 4.170 -0.002 0.000 0.285 371 I C -0.218 175.796 176.117 -0.171 0.000 1.007 371 I CA -0.842 60.386 61.300 -0.120 0.000 1.142 371 I CB 0.794 38.788 38.000 -0.010 0.000 1.289 371 I HN 0.278 nan 8.210 nan 0.000 0.453 372 Y N 4.115 124.446 120.300 0.052 0.000 2.453 372 Y HA 0.460 5.009 4.550 -0.002 0.000 0.326 372 Y C 0.398 176.288 175.900 -0.017 0.000 1.186 372 Y CA -0.678 57.426 58.100 0.007 0.000 1.200 372 Y CB 1.089 39.514 38.460 -0.058 0.000 1.247 372 Y HN 0.444 nan 8.280 nan 0.000 0.482 373 E N 0.346 120.640 120.200 0.157 0.000 2.202 373 E HA 0.464 4.813 4.350 -0.002 0.000 0.272 373 E C -1.165 175.449 176.600 0.023 0.000 0.951 373 E CA -0.726 55.717 56.400 0.072 0.000 0.813 373 E CB 1.667 31.402 29.700 0.058 0.000 1.151 373 E HN 0.549 nan 8.360 nan 0.000 0.398 374 T N 3.375 117.918 114.554 -0.018 0.000 2.809 374 T HA 0.445 4.794 4.350 -0.002 0.000 0.284 374 T C -0.259 174.410 174.700 -0.052 0.000 0.992 374 T CA -0.586 61.456 62.100 -0.096 0.000 0.957 374 T CB 0.607 69.405 68.868 -0.116 0.000 0.942 374 T HN 0.272 nan 8.240 nan 0.000 0.439 375 M N 4.217 123.783 119.600 -0.055 0.000 2.578 375 M HA 0.466 4.945 4.480 -0.002 0.000 0.321 375 M C -2.494 173.800 176.300 -0.009 0.000 1.182 375 M CA -2.610 52.701 55.300 0.017 0.000 0.965 375 M CB 1.974 34.654 32.600 0.132 0.000 1.694 375 M HN 0.227 nan 8.290 nan 0.000 0.461 376 P HA 0.138 nan 4.420 nan 0.000 0.276 376 P C -0.200 177.142 177.300 0.071 0.000 1.230 376 P CA 0.059 63.177 63.100 0.030 0.000 0.776 376 P CB 0.679 32.414 31.700 0.058 0.000 0.888 377 G N 2.242 111.013 108.800 -0.049 0.000 2.485 377 G HA2 0.452 4.411 3.960 -0.002 0.000 0.260 377 G HA3 0.452 4.411 3.960 -0.002 0.000 0.260 377 G C -1.223 173.746 174.900 0.116 0.000 1.459 377 G CA -0.671 44.305 45.100 -0.207 0.000 1.060 377 G HN 0.690 nan 8.290 nan 0.000 0.546 378 W N -2.478 118.802 121.300 -0.034 0.000 3.425 378 W HA 0.543 5.202 4.660 -0.002 0.000 0.318 378 W C 0.526 177.045 176.519 0.000 0.000 1.201 378 W CA -0.286 57.053 57.345 -0.010 0.000 1.212 378 W CB 0.886 30.348 29.460 0.004 0.000 1.355 378 W HN 0.545 nan 8.180 nan 0.000 0.515 379 S N -0.497 115.316 115.700 0.187 0.000 2.478 379 S HA 0.046 4.515 4.470 -0.002 0.000 0.222 379 S C 0.262 174.967 174.600 0.174 0.000 1.008 379 S CA 0.272 58.534 58.200 0.103 0.000 0.928 379 S CB -0.229 63.008 63.200 0.062 0.000 0.781 379 S HN 0.561 nan 8.310 nan 0.000 0.518 380 E N 2.349 122.702 120.200 0.256 0.000 2.418 380 E HA 0.324 4.673 4.350 -0.002 0.000 0.261 380 E C -0.204 176.567 176.600 0.286 0.000 1.070 380 E CA 0.074 56.606 56.400 0.221 0.000 0.931 380 E CB 0.431 30.231 29.700 0.167 0.000 0.954 380 E HN 0.228 nan 8.360 nan 0.000 0.439 381 S N 0.327 116.149 115.700 0.204 0.000 2.513 381 S HA 0.201 4.670 4.470 -0.002 0.000 0.276 381 S C 0.590 175.321 174.600 0.218 0.000 1.254 381 S CA -0.171 58.164 58.200 0.224 0.000 1.053 381 S CB 0.374 63.678 63.200 0.173 0.000 0.958 381 S HN 0.610 nan 8.310 nan 0.000 0.491 382 T N 2.618 117.331 114.554 0.264 0.000 3.044 382 T HA 0.262 4.611 4.350 -0.002 0.000 0.260 382 T C 0.344 175.148 174.700 0.174 0.000 1.019 382 T CA -0.394 61.812 62.100 0.176 0.000 0.921 382 T CB -0.435 68.527 68.868 0.157 0.000 1.053 382 T HN 0.507 nan 8.240 nan 0.000 0.533 383 F N 3.050 123.066 119.950 0.111 0.000 2.623 383 F HA 0.381 4.907 4.527 -0.002 0.000 0.383 383 F C 1.615 177.454 175.800 0.064 0.000 1.077 383 F CA 1.331 59.383 58.000 0.087 0.000 1.268 383 F CB 0.000 39.047 39.000 0.077 0.000 1.053 383 F HN 0.404 nan 8.300 nan 0.000 0.571 384 G N 3.527 111.938 108.800 -0.648 0.000 2.228 384 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.270 384 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.270 384 G C 0.171 175.011 174.900 -0.101 0.000 0.976 384 G CA 0.245 45.149 45.100 -0.327 0.000 0.636 384 G HN 0.770 nan 8.290 nan 0.000 0.542 385 V N 0.497 120.382 119.914 -0.048 0.000 2.694 385 V HA 0.246 4.365 4.120 -0.002 0.000 0.306 385 V C 1.191 177.264 176.094 -0.035 0.000 1.054 385 V CA 1.536 63.827 62.300 -0.014 0.000 1.161 385 V CB 1.266 33.091 31.823 0.004 0.000 0.916 385 V HN 0.464 nan 8.190 nan 0.000 0.490 386 K N 2.184 122.573 120.400 -0.019 0.000 2.592 386 K HA 0.401 4.720 4.320 -0.002 0.000 0.203 386 K C -0.860 175.733 176.600 -0.011 0.000 1.070 386 K CA -0.304 55.971 56.287 -0.019 0.000 1.062 386 K CB 0.701 33.193 32.500 -0.014 0.000 0.814 386 K HN 0.588 nan 8.250 nan 0.000 0.502 387 D N 0.172 120.566 120.400 -0.011 0.000 2.966 387 D HA 0.210 4.849 4.640 -0.002 0.000 0.222 387 D C 0.451 176.741 176.300 -0.016 0.000 1.292 387 D CA -0.494 53.500 54.000 -0.009 0.000 0.907 387 D CB 1.331 42.128 40.800 -0.004 0.000 1.621 387 D HN -0.161 nan 8.370 nan 0.000 0.557 388 R N 0.719 121.209 120.500 -0.017 0.000 2.134 388 R HA -0.163 4.176 4.340 -0.002 0.000 0.248 388 R C 1.636 177.917 176.300 -0.032 0.000 1.143 388 R CA 1.722 57.806 56.100 -0.028 0.000 0.957 388 R CB -0.193 30.095 30.300 -0.021 0.000 0.867 388 R HN 0.318 nan 8.270 nan 0.000 0.441 389 S N -0.340 115.348 115.700 -0.021 0.000 2.423 389 S HA -0.163 4.306 4.470 -0.002 0.000 0.238 389 S C 1.770 176.358 174.600 -0.021 0.000 1.028 389 S CA 1.374 59.563 58.200 -0.018 0.000 1.000 389 S CB -0.279 62.916 63.200 -0.009 0.000 0.797 389 S HN 0.669 nan 8.310 nan 0.000 0.487 390 G N 0.206 108.994 108.800 -0.020 0.000 2.985 390 G HA2 0.294 4.253 3.960 -0.002 0.000 0.209 390 G HA3 0.294 4.253 3.960 -0.002 0.000 0.209 390 G C 0.234 175.112 174.900 -0.036 0.000 1.165 390 G CA -0.211 44.880 45.100 -0.015 0.000 0.776 390 G HN 0.348 nan 8.290 nan 0.000 0.541 391 L N 1.803 122.985 121.223 -0.068 0.000 2.334 391 L HA 0.371 4.710 4.340 -0.002 0.000 0.277 391 L C -1.834 174.942 176.870 -0.156 0.000 1.075 391 L CA -2.120 52.638 54.840 -0.137 0.000 0.804 391 L CB 1.525 43.487 42.059 -0.162 0.000 1.174 391 L HN -0.075 nan 8.230 nan 0.000 0.438 392 P HA 0.067 nan 4.420 nan 0.000 0.274 392 P C -0.229 176.953 177.300 -0.197 0.000 1.237 392 P CA -0.465 62.533 63.100 -0.169 0.000 0.793 392 P CB 1.187 32.801 31.700 -0.143 0.000 0.977 393 Q N 2.035 121.779 119.800 -0.092 0.000 2.096 393 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 393 Q C 2.155 178.120 176.000 -0.058 0.000 0.982 393 Q CA 2.594 58.360 55.803 -0.062 0.000 0.850 393 Q CB -1.386 27.344 28.738 -0.014 0.000 0.901 393 Q HN 0.574 nan 8.270 nan 0.000 0.422 394 A N 0.234 123.043 122.820 -0.018 0.000 1.892 394 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 394 A C 2.289 179.840 177.584 -0.056 0.000 1.188 394 A CA 2.348 54.436 52.037 0.084 0.000 0.631 394 A CB -1.345 17.845 19.000 0.317 0.000 0.822 394 A HN 0.514 nan 8.150 nan 0.000 0.447 395 A N -0.204 122.271 122.820 -0.575 0.000 1.865 395 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 395 A C 2.190 179.615 177.584 -0.265 0.000 1.191 395 A CA 1.671 53.152 52.037 -0.927 0.000 0.623 395 A CB -0.805 17.385 19.000 -1.350 0.000 0.826 395 A HN 0.505 nan 8.150 nan 0.000 0.444 396 L N -0.487 120.612 121.223 -0.208 0.000 2.079 396 L HA -0.273 4.066 4.340 -0.002 0.000 0.210 396 L C 2.394 179.255 176.870 -0.015 0.000 1.081 396 L CA 1.844 56.633 54.840 -0.085 0.000 0.752 396 L CB -0.840 41.175 42.059 -0.073 0.000 0.896 396 L HN 0.536 nan 8.230 nan 0.000 0.433 397 N N -0.989 117.718 118.700 0.011 0.000 2.058 397 N HA -0.260 4.479 4.740 -0.002 0.000 0.191 397 N C 1.942 177.522 175.510 0.117 0.000 1.037 397 N CA 1.254 54.341 53.050 0.061 0.000 0.848 397 N CB -0.260 38.275 38.487 0.080 0.000 1.021 397 N HN 0.200 nan 8.380 nan 0.000 0.422 398 Y N 2.164 122.485 120.300 0.035 0.000 2.114 398 Y HA -0.232 4.317 4.550 -0.002 0.000 0.282 398 Y C 1.997 177.930 175.900 0.056 0.000 1.165 398 Y CA 1.443 59.597 58.100 0.090 0.000 1.148 398 Y CB -0.434 38.149 38.460 0.207 0.000 0.972 398 Y HN 0.053 nan 8.280 nan 0.000 0.504 399 I N 0.030 120.629 120.570 0.047 0.000 2.127 399 I HA -0.333 3.836 4.170 -0.002 0.000 0.241 399 I C 2.465 178.548 176.117 -0.057 0.000 1.075 399 I CA 1.873 63.145 61.300 -0.048 0.000 1.334 399 I CB -0.544 37.459 38.000 0.005 0.000 1.040 399 I HN 0.109 nan 8.210 nan 0.000 0.405 400 K N 1.533 121.922 120.400 -0.017 0.000 2.032 400 K HA -0.246 4.073 4.320 -0.002 0.000 0.209 400 K C 2.156 178.743 176.600 -0.022 0.000 1.048 400 K CA 1.698 57.979 56.287 -0.010 0.000 0.927 400 K CB -0.377 32.125 32.500 0.003 0.000 0.712 400 K HN -0.052 nan 8.250 nan 0.000 0.441 401 R N 0.739 121.221 120.500 -0.029 0.000 2.103 401 R HA -0.013 4.326 4.340 -0.002 0.000 0.242 401 R C 2.186 178.445 176.300 -0.069 0.000 1.142 401 R CA 1.939 58.018 56.100 -0.035 0.000 0.960 401 R CB -0.705 29.585 30.300 -0.016 0.000 0.858 401 R HN 0.437 nan 8.270 nan 0.000 0.439 402 I N 0.285 120.766 120.570 -0.147 0.000 2.163 402 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 402 I C 2.065 178.172 176.117 -0.017 0.000 1.085 402 I CA 1.808 63.022 61.300 -0.144 0.000 1.347 402 I CB -0.479 37.363 38.000 -0.264 0.000 1.044 402 I HN 0.317 nan 8.210 nan 0.000 0.408 403 E N 0.809 121.014 120.200 0.008 0.000 2.058 403 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 403 E C 2.104 178.723 176.600 0.032 0.000 0.997 403 E CA 1.390 57.826 56.400 0.060 0.000 0.801 403 E CB -0.131 29.595 29.700 0.043 0.000 0.746 403 E HN 0.526 nan 8.360 nan 0.000 0.450 404 E N 0.800 121.004 120.200 0.008 0.000 2.038 404 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 404 E C 2.200 178.801 176.600 0.002 0.000 1.000 404 E CA 0.980 57.381 56.400 0.001 0.000 0.803 404 E CB -0.122 29.576 29.700 -0.003 0.000 0.750 404 E HN 0.184 nan 8.360 nan 0.000 0.448 405 L N 0.566 121.790 121.223 0.000 0.000 2.131 405 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 405 L C 2.671 179.548 176.870 0.011 0.000 1.092 405 L CA 1.585 56.424 54.840 -0.001 0.000 0.759 405 L CB -0.544 41.511 42.059 -0.008 0.000 0.903 405 L HN 0.370 nan 8.230 nan 0.000 0.435 406 T N -4.935 109.647 114.554 0.047 0.000 3.039 406 T HA 0.201 4.549 4.350 -0.002 0.000 0.250 406 T C 1.499 176.212 174.700 0.020 0.000 1.052 406 T CA 0.500 62.648 62.100 0.080 0.000 1.125 406 T CB 0.417 69.447 68.868 0.269 0.000 0.908 406 T HN 0.369 nan 8.240 nan 0.000 0.473 407 G N 0.761 109.567 108.800 0.010 0.000 2.147 407 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.244 407 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.244 407 G C -0.082 174.771 174.900 -0.079 0.000 1.005 407 G CA 0.033 45.114 45.100 -0.033 0.000 0.713 407 G HN 0.817 nan 8.290 nan 0.000 0.515 408 V N 1.796 121.662 119.914 -0.079 0.000 2.588 408 V HA 0.612 4.731 4.120 -0.002 0.000 0.304 408 V C -1.827 174.223 176.094 -0.073 0.000 1.042 408 V CA -1.575 60.591 62.300 -0.223 0.000 0.877 408 V CB 2.584 34.011 31.823 -0.661 0.000 0.996 408 V HN 0.196 nan 8.190 nan 0.000 0.425 409 P HA 0.307 nan 4.420 nan 0.000 0.275 409 P C -0.578 176.783 177.300 0.102 0.000 1.227 409 P CA -0.118 62.996 63.100 0.023 0.000 0.781 409 P CB 1.256 32.955 31.700 -0.002 0.000 0.906 410 I N 3.423 124.080 120.570 0.146 0.000 2.294 410 I HA 0.045 4.214 4.170 -0.002 0.000 0.295 410 I C 1.015 177.197 176.117 0.109 0.000 1.098 410 I CA 0.050 61.457 61.300 0.178 0.000 1.277 410 I CB 0.281 38.355 38.000 0.124 0.000 1.434 410 I HN 0.201 nan 8.210 nan 0.000 0.498 411 D N 6.003 126.475 120.400 0.119 0.000 2.289 411 D HA 0.203 4.841 4.640 -0.002 0.000 0.207 411 D C 0.483 176.816 176.300 0.055 0.000 0.966 411 D CA 1.216 55.267 54.000 0.084 0.000 0.868 411 D CB 0.597 41.464 40.800 0.111 0.000 0.943 411 D HN 0.340 nan 8.370 nan 0.000 0.514 412 I N 0.356 120.964 120.570 0.064 0.000 2.769 412 I HA 0.357 4.526 4.170 -0.002 0.000 0.298 412 I C -0.883 175.259 176.117 0.041 0.000 1.128 412 I CA -0.786 60.537 61.300 0.037 0.000 1.031 412 I CB 3.028 41.044 38.000 0.026 0.000 1.235 412 I HN -0.361 nan 8.210 nan 0.000 0.423 413 I N 2.971 123.555 120.570 0.024 0.000 2.534 413 I HA 0.259 4.428 4.170 -0.002 0.000 0.288 413 I C -0.488 175.634 176.117 0.008 0.000 1.077 413 I CA -0.427 60.886 61.300 0.023 0.000 1.051 413 I CB 2.158 40.169 38.000 0.019 0.000 1.234 413 I HN 0.415 nan 8.210 nan 0.000 0.425 414 S N 2.828 118.535 115.700 0.011 0.000 2.442 414 S HA 0.409 4.877 4.470 -0.002 0.000 0.297 414 S C 0.605 175.194 174.600 -0.018 0.000 1.131 414 S CA -0.374 57.819 58.200 -0.011 0.000 1.092 414 S CB 0.721 63.917 63.200 -0.006 0.000 0.998 414 S HN 0.768 nan 8.310 nan 0.000 0.478 415 T N 1.123 115.626 114.554 -0.085 0.000 3.174 415 T HA 0.595 4.944 4.350 -0.002 0.000 0.269 415 T C 0.538 175.004 174.700 -0.390 0.000 1.017 415 T CA 0.062 62.076 62.100 -0.144 0.000 0.899 415 T CB -0.021 68.763 68.868 -0.139 0.000 1.077 415 T HN 0.919 nan 8.240 nan 0.000 0.552 416 G N 1.666 110.284 108.800 -0.303 0.000 2.355 416 G HA2 0.458 4.417 3.960 -0.002 0.000 0.296 416 G HA3 0.458 4.417 3.960 -0.002 0.000 0.296 416 G C -2.727 172.102 174.900 -0.118 0.000 1.507 416 G CA -0.769 44.093 45.100 -0.398 0.000 0.823 416 G HN -0.210 nan 8.290 nan 0.000 0.569 417 P HA 0.005 nan 4.420 nan 0.000 0.221 417 P C 0.254 177.571 177.300 0.029 0.000 1.150 417 P CA 0.695 63.824 63.100 0.048 0.000 0.800 417 P CB 0.263 32.026 31.700 0.104 0.000 0.787 418 D N 0.317 120.732 120.400 0.024 0.000 2.382 418 D HA -0.032 4.607 4.640 -0.002 0.000 0.245 418 D C 1.473 177.772 176.300 -0.002 0.000 1.120 418 D CA -0.162 53.851 54.000 0.023 0.000 0.890 418 D CB 1.056 41.879 40.800 0.039 0.000 1.201 418 D HN -0.134 nan 8.370 nan 0.000 0.433 419 R N 1.555 122.060 120.500 0.009 0.000 2.140 419 R HA -0.229 4.110 4.340 -0.002 0.000 0.250 419 R C 1.738 178.035 176.300 -0.004 0.000 1.150 419 R CA 2.473 58.577 56.100 0.006 0.000 0.966 419 R CB -0.400 29.908 30.300 0.014 0.000 0.869 419 R HN 0.586 nan 8.270 nan 0.000 0.445 420 T N -2.264 112.286 114.554 -0.005 0.000 3.043 420 T HA 0.023 4.372 4.350 -0.002 0.000 0.263 420 T C 0.527 175.206 174.700 -0.035 0.000 1.094 420 T CA 0.352 62.446 62.100 -0.011 0.000 1.127 420 T CB 0.012 68.880 68.868 0.000 0.000 0.905 420 T HN 0.336 nan 8.240 nan 0.000 0.490 421 E N 2.270 122.429 120.200 -0.068 0.000 2.053 421 E HA 0.280 4.628 4.350 -0.002 0.000 0.297 421 E C -0.696 175.838 176.600 -0.110 0.000 1.173 421 E CA -0.132 56.187 56.400 -0.135 0.000 1.219 421 E CB -0.286 29.247 29.700 -0.278 0.000 1.103 421 E HN 0.396 nan 8.360 nan 0.000 0.476 422 T N 0.885 115.401 114.554 -0.064 0.000 2.840 422 T HA 0.427 4.776 4.350 -0.002 0.000 0.317 422 T C -0.588 174.097 174.700 -0.024 0.000 1.401 422 T CA -0.824 61.252 62.100 -0.040 0.000 1.028 422 T CB 1.302 70.156 68.868 -0.024 0.000 1.317 422 T HN 0.120 nan 8.240 nan 0.000 0.495 423 M N 2.168 121.760 119.600 -0.015 0.000 2.259 423 M HA 0.555 5.034 4.480 -0.002 0.000 0.304 423 M C -1.162 175.138 176.300 -0.000 0.000 1.019 423 M CA -0.541 54.754 55.300 -0.007 0.000 0.922 423 M CB 1.939 34.535 32.600 -0.007 0.000 1.600 423 M HN 0.416 nan 8.290 nan 0.000 0.433 424 I N 4.425 124.996 120.570 0.002 0.000 2.328 424 I HA 0.203 4.372 4.170 -0.002 0.000 0.287 424 I C 0.646 176.766 176.117 0.005 0.000 1.012 424 I CA -0.268 61.033 61.300 0.002 0.000 1.195 424 I CB 1.146 39.147 38.000 0.000 0.000 1.350 424 I HN 0.802 nan 8.210 nan 0.000 0.464 425 L N 4.332 125.561 121.223 0.009 0.000 2.162 425 L HA 0.120 4.459 4.340 -0.002 0.000 0.205 425 L C 0.931 177.808 176.870 0.011 0.000 1.086 425 L CA 0.727 55.574 54.840 0.012 0.000 0.778 425 L CB -0.232 41.837 42.059 0.018 0.000 0.928 425 L HN 0.526 nan 8.230 nan 0.000 0.446 426 R N 0.441 120.946 120.500 0.008 0.000 2.533 426 R HA 0.219 4.558 4.340 -0.002 0.000 0.288 426 R C -1.420 174.853 176.300 -0.045 0.000 1.039 426 R CA -0.567 55.533 56.100 -0.001 0.000 0.909 426 R CB 0.925 31.239 30.300 0.023 0.000 1.195 426 R HN -0.125 nan 8.270 nan 0.000 0.438 427 D N 5.344 125.708 120.400 -0.059 0.000 2.312 427 D HA 0.205 4.844 4.640 -0.002 0.000 0.252 427 D C -1.656 174.481 176.300 -0.272 0.000 1.150 427 D CA -2.044 51.888 54.000 -0.113 0.000 0.870 427 D CB 1.816 42.605 40.800 -0.019 0.000 1.153 427 D HN 0.331 nan 8.370 nan 0.000 0.457 428 P HA -0.108 nan 4.420 nan 0.000 0.217 428 P C 1.183 178.048 177.300 -0.725 0.000 1.148 428 P CA 1.035 63.471 63.100 -1.105 0.000 0.828 428 P CB -0.006 30.913 31.700 -1.301 0.000 0.783 429 F N -0.565 119.153 119.950 -0.386 0.000 2.451 429 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 429 F C 1.614 177.247 175.800 -0.278 0.000 1.101 429 F CA 0.710 58.446 58.000 -0.440 0.000 1.436 429 F CB -0.147 38.565 39.000 -0.481 0.000 1.074 429 F HN -0.053 nan 8.300 nan 0.000 0.553 430 D N -0.229 120.169 120.400 -0.002 0.000 2.388 430 D HA 0.143 4.782 4.640 -0.002 0.000 0.208 430 D C 1.319 177.631 176.300 0.021 0.000 1.035 430 D CA 0.349 54.375 54.000 0.044 0.000 0.875 430 D CB -0.172 40.660 40.800 0.052 0.000 0.984 430 D HN 0.099 nan 8.370 nan 0.000 0.508 431 A N 0.000 122.807 122.820 -0.021 0.000 2.254 431 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 431 A CA 0.000 52.068 52.037 0.052 0.000 0.836 431 A CB 0.000 19.084 19.000 0.140 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486