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 3eoe_1_B DATA FIRST_RESID 21 DATA SEQUENCE MSQILEPRSE EDWTAHRTRI VCTMGPACWN VDTLVKMIDA GMNVCRLNFS DATA SEQUENCE HGDHETHART VQNIQEAMKQ RPEARLAILL DTKGPEIRTG FLKDHKPITL DATA SEQUENCE QQGATLKIVT DYNLIGDETT IACSYGALPQ SVKPGNTILI ADGSLSVKVV DATA SEQUENCE EVGSDYVITQ AQNTATIGER KNMNLPNVKV QLPVIGEKDK HDILNFGIPM DATA SEQUENCE GCNFIAASFV QSADDVRYIR GLLGPRGRHI RIIPKIENVE GLVNFDEILA DATA SEQUENCE EADGIMIARG DLGMEIPPEK VFLAQKMMIA KCNVVGKPVI TATQMLESMI DATA SEQUENCE KNPRPTRAEA ADVANAVLDG TDCVMLSGET ANGEFPVITV ETMARICYEA DATA SEQUENCE ETCVDYPALY RAMCLAVPXP ISTQEAVARA AVETAECVNA AIILALTETG DATA SEQUENCE QTARLIAKYR PMQPILALSA SESTIKHLQV IRGVTTMQVP SFXGTDHVIR DATA SEQUENCE NAIVVAKERE LVTEGESIVA VHGMXXXXXX SSNLLKVLTV E 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.305 176.300 0.008 0.000 1.140 21 M CA 0.000 55.303 55.300 0.005 0.000 0.988 21 M CB 0.000 32.602 32.600 0.003 0.000 1.302 22 S N -1.790 113.916 115.700 0.011 0.000 2.604 22 S HA 0.397 4.862 4.470 -0.010 0.000 0.235 22 S C 1.626 176.238 174.600 0.021 0.000 1.043 22 S CA 1.500 59.708 58.200 0.014 0.000 0.997 22 S CB 0.092 63.300 63.200 0.013 0.000 0.956 22 S HN 1.661 nan 8.310 nan 0.000 0.535 23 Q N 1.589 121.402 119.800 0.022 0.000 2.311 23 Q HA 0.384 4.718 4.340 -0.010 0.000 0.203 23 Q C 1.865 177.888 176.000 0.037 0.000 0.954 23 Q CA 1.330 57.152 55.803 0.032 0.000 0.885 23 Q CB -1.079 27.678 28.738 0.030 0.000 0.963 23 Q HN 0.808 nan 8.270 nan 0.000 0.471 24 I N -0.396 120.190 120.570 0.027 0.000 2.353 24 I HA -0.151 4.013 4.170 -0.010 0.000 0.248 24 I C 1.593 177.727 176.117 0.030 0.000 1.119 24 I CA 0.712 62.027 61.300 0.025 0.000 1.417 24 I CB 0.237 38.244 38.000 0.012 0.000 1.078 24 I HN 0.286 nan 8.210 nan 0.000 0.421 25 L N 0.456 121.694 121.223 0.025 0.000 2.509 25 L HA 0.023 4.357 4.340 -0.010 0.000 0.222 25 L C 1.093 177.981 176.870 0.029 0.000 1.123 25 L CA 0.609 55.462 54.840 0.021 0.000 0.856 25 L CB -0.837 41.230 42.059 0.013 0.000 0.985 25 L HN 0.282 nan 8.230 nan 0.000 0.456 26 E N 0.453 120.677 120.200 0.040 0.000 2.344 26 E HA 0.208 4.552 4.350 -0.010 0.000 0.270 26 E C -2.209 174.425 176.600 0.057 0.000 1.021 26 E CA -1.807 54.620 56.400 0.045 0.000 0.887 26 E CB 0.010 29.739 29.700 0.048 0.000 0.997 26 E HN 0.027 nan 8.360 nan 0.000 0.429 27 P HA 0.022 nan 4.420 nan 0.000 0.265 27 P C -0.858 176.490 177.300 0.082 0.000 1.193 27 P CA -0.091 63.042 63.100 0.055 0.000 0.765 27 P CB 0.492 32.217 31.700 0.042 0.000 0.823 28 R N 1.811 122.376 120.500 0.109 0.000 2.297 28 R HA 0.290 4.624 4.340 -0.010 0.000 0.308 28 R C 0.435 176.850 176.300 0.192 0.000 1.029 28 R CA -0.295 55.891 56.100 0.143 0.000 0.929 28 R CB 0.823 31.225 30.300 0.170 0.000 1.046 28 R HN 0.578 nan 8.270 nan 0.000 0.461 29 S N 1.094 116.844 115.700 0.083 0.000 2.585 29 S HA 0.092 4.556 4.470 -0.010 0.000 0.273 29 S C 1.001 175.503 174.600 -0.163 0.000 1.339 29 S CA -0.609 57.602 58.200 0.018 0.000 1.028 29 S CB 1.270 64.446 63.200 -0.040 0.000 0.906 29 S HN 0.545 nan 8.310 nan 0.000 0.528 30 E N 1.600 121.623 120.200 -0.295 0.000 2.118 30 E HA -0.189 4.155 4.350 -0.010 0.000 0.195 30 E C 2.550 178.672 176.600 -0.796 0.000 0.992 30 E CA 1.504 57.352 56.400 -0.921 0.000 0.804 30 E CB -0.581 28.799 29.700 -0.534 0.000 0.741 30 E HN 0.958 nan 8.360 nan 0.000 0.458 31 E N 1.733 121.686 120.200 -0.412 0.000 2.118 31 E HA -0.255 4.089 4.350 -0.010 0.000 0.195 31 E C 1.586 178.009 176.600 -0.294 0.000 0.992 31 E CA 1.816 58.042 56.400 -0.289 0.000 0.804 31 E CB -0.557 29.044 29.700 -0.165 0.000 0.741 31 E HN 0.208 nan 8.360 nan 0.000 0.458 32 D N -0.489 119.709 120.400 -0.337 0.000 2.106 32 D HA -0.096 4.538 4.640 -0.010 0.000 0.203 32 D C 2.159 178.076 176.300 -0.637 0.000 0.977 32 D CA 1.394 55.155 54.000 -0.398 0.000 0.844 32 D CB -0.644 39.928 40.800 -0.381 0.000 1.002 32 D HN 0.867 nan 8.370 nan 0.000 0.461 33 W N 2.030 122.940 121.300 -0.649 0.000 2.465 33 W HA -0.082 4.573 4.660 -0.009 0.000 0.268 33 W C 1.386 177.907 176.519 0.002 0.000 1.242 33 W CA 1.515 58.572 57.345 -0.481 0.000 1.248 33 W CB -1.358 27.912 29.460 -0.318 0.000 1.118 33 W HN -0.063 nan 8.180 nan 0.000 0.587 34 T N -0.909 113.459 114.554 -0.310 0.000 3.072 34 T HA 0.195 4.540 4.350 -0.010 0.000 0.266 34 T C 1.796 176.532 174.700 0.060 0.000 1.127 34 T CA 1.119 63.166 62.100 -0.089 0.000 1.107 34 T CB -0.373 68.259 68.868 -0.393 0.000 0.910 34 T HN 0.162 nan 8.240 nan 0.000 0.513 35 A N 2.123 124.975 122.820 0.053 0.000 2.307 35 A HA 0.186 4.500 4.320 -0.010 0.000 0.218 35 A C 0.962 178.629 177.584 0.139 0.000 1.228 35 A CA -0.557 51.512 52.037 0.053 0.000 0.857 35 A CB -0.883 18.146 19.000 0.049 0.000 0.897 35 A HN 0.860 nan 8.150 nan 0.000 0.495 36 H N -0.593 118.624 119.070 0.245 0.000 3.016 36 H HA 0.156 4.706 4.556 -0.010 0.000 0.345 36 H C 0.322 175.756 175.328 0.177 0.000 1.066 36 H CA 0.119 56.336 56.048 0.281 0.000 1.390 36 H CB 0.638 30.588 29.762 0.314 0.000 1.344 36 H HN 0.176 nan 8.280 nan 0.000 0.605 37 R N 1.858 122.443 120.500 0.142 0.000 2.140 37 R HA 0.058 4.392 4.340 -0.010 0.000 0.213 37 R C 0.426 176.774 176.300 0.079 0.000 1.059 37 R CA 0.330 56.468 56.100 0.063 0.000 1.000 37 R CB -0.418 29.956 30.300 0.123 0.000 0.910 37 R HN 0.554 nan 8.270 nan 0.000 0.455 38 T N 3.134 117.809 114.554 0.203 0.000 2.926 38 T HA 0.164 4.508 4.350 -0.010 0.000 0.307 38 T C 0.532 175.365 174.700 0.221 0.000 1.059 38 T CA -0.131 62.092 62.100 0.206 0.000 1.122 38 T CB 0.929 69.924 68.868 0.213 0.000 0.972 38 T HN -0.069 nan 8.240 nan 0.000 0.545 39 R N 1.827 122.412 120.500 0.142 0.000 2.486 39 R HA 0.575 4.909 4.340 -0.010 0.000 0.286 39 R C -0.417 175.962 176.300 0.131 0.000 0.999 39 R CA -0.767 55.407 56.100 0.123 0.000 0.993 39 R CB 0.872 31.214 30.300 0.070 0.000 1.084 39 R HN 0.575 nan 8.270 nan 0.000 0.487 40 I N 1.564 122.218 120.570 0.139 0.000 2.389 40 I HA 0.265 4.429 4.170 -0.010 0.000 0.288 40 I C -0.361 175.803 176.117 0.080 0.000 0.999 40 I CA -0.973 60.396 61.300 0.114 0.000 1.129 40 I CB 2.099 40.184 38.000 0.143 0.000 1.288 40 I HN 0.043 nan 8.210 nan 0.000 0.444 41 V N 5.451 125.397 119.914 0.054 0.000 2.394 41 V HA 0.358 4.472 4.120 -0.010 0.000 0.282 41 V C -0.350 175.776 176.094 0.054 0.000 1.031 41 V CA -0.441 61.885 62.300 0.043 0.000 0.881 41 V CB 1.412 33.242 31.823 0.012 0.000 0.982 41 V HN 0.795 nan 8.190 nan 0.000 0.451 42 C N 3.186 122.524 119.300 0.065 0.000 2.379 42 C HA 0.552 5.007 4.460 -0.010 0.000 0.323 42 C C 0.746 175.783 174.990 0.077 0.000 1.262 42 C CA -0.622 58.437 59.018 0.069 0.000 1.581 42 C CB 1.277 29.061 27.740 0.073 0.000 2.221 42 C HN 0.876 nan 8.230 nan 0.000 0.497 43 T N 5.551 120.152 114.554 0.077 0.000 2.851 43 T HA 0.234 4.578 4.350 -0.010 0.000 0.298 43 T C 0.414 175.172 174.700 0.096 0.000 0.977 43 T CA -0.139 62.016 62.100 0.091 0.000 1.126 43 T CB 0.267 69.187 68.868 0.088 0.000 0.916 43 T HN 0.457 nan 8.240 nan 0.000 0.529 44 M N 3.066 122.735 119.600 0.115 0.000 2.233 44 M HA 0.516 4.990 4.480 -0.010 0.000 0.350 44 M C 0.818 177.187 176.300 0.114 0.000 1.176 44 M CA -0.048 55.324 55.300 0.120 0.000 1.150 44 M CB 0.480 33.166 32.600 0.143 0.000 1.530 44 M HN 0.882 nan 8.290 nan 0.000 0.459 45 G N 2.653 111.520 108.800 0.111 0.000 2.550 45 G HA2 0.521 4.475 3.960 -0.010 0.000 0.293 45 G HA3 0.521 4.475 3.960 -0.010 0.000 0.293 45 G C -2.692 172.272 174.900 0.107 0.000 1.402 45 G CA -0.662 44.488 45.100 0.084 0.000 0.784 45 G HN 0.349 nan 8.290 nan 0.000 0.482 46 P HA -0.059 nan 4.420 nan 0.000 0.221 46 P C 1.697 179.039 177.300 0.070 0.000 1.145 46 P CA 1.683 64.803 63.100 0.033 0.000 0.795 46 P CB 0.158 31.820 31.700 -0.063 0.000 0.775 47 A N -0.312 122.539 122.820 0.051 0.000 2.119 47 A HA -0.070 4.244 4.320 -0.010 0.000 0.217 47 A C 1.842 179.471 177.584 0.074 0.000 1.153 47 A CA 1.380 53.440 52.037 0.039 0.000 0.692 47 A CB -1.077 17.930 19.000 0.011 0.000 0.799 47 A HN 0.465 nan 8.150 nan 0.000 0.458 48 C N -5.079 114.288 119.300 0.112 0.000 3.144 48 C HA 0.449 4.903 4.460 -0.010 0.000 0.253 48 C C 1.087 176.164 174.990 0.145 0.000 2.010 48 C CA -0.982 58.101 59.018 0.108 0.000 1.698 48 C CB -2.177 25.611 27.740 0.079 0.000 3.346 48 C HN 0.614 nan 8.230 nan 0.000 0.449 49 W N 2.411 123.713 121.300 0.003 0.000 2.418 49 W HA 0.150 4.804 4.660 -0.010 0.000 0.292 49 W C 1.054 177.579 176.519 0.011 0.000 1.213 49 W CA 0.787 58.135 57.345 0.004 0.000 1.283 49 W CB -0.163 29.290 29.460 -0.011 0.000 1.119 49 W HN 0.480 nan 8.180 nan 0.000 0.542 50 N N 1.124 119.909 118.700 0.141 0.000 2.411 50 N HA -0.102 4.632 4.740 -0.010 0.000 0.261 50 N C 1.062 176.498 175.510 -0.122 0.000 1.248 50 N CA 0.488 53.527 53.050 -0.018 0.000 0.885 50 N CB 1.554 40.116 38.487 0.125 0.000 1.062 50 N HN 0.016 nan 8.380 nan 0.000 0.471 51 V N 3.662 123.455 119.914 -0.201 0.000 2.324 51 V HA -0.251 3.863 4.120 -0.010 0.000 0.250 51 V C 1.658 177.714 176.094 -0.063 0.000 1.060 51 V CA 1.737 63.950 62.300 -0.145 0.000 1.042 51 V CB -0.385 31.348 31.823 -0.151 0.000 0.650 51 V HN 0.664 nan 8.190 nan 0.000 0.450 52 D N -0.229 120.149 120.400 -0.036 0.000 2.144 52 D HA -0.130 4.505 4.640 -0.010 0.000 0.199 52 D C 2.278 178.584 176.300 0.010 0.000 0.984 52 D CA 1.833 55.830 54.000 -0.006 0.000 0.834 52 D CB -0.371 40.433 40.800 0.007 0.000 0.955 52 D HN 0.433 nan 8.370 nan 0.000 0.465 53 T N 1.236 115.799 114.554 0.015 0.000 2.746 53 T HA -0.077 4.267 4.350 -0.010 0.000 0.267 53 T C 2.275 176.992 174.700 0.029 0.000 1.039 53 T CA 0.561 62.680 62.100 0.032 0.000 1.142 53 T CB -0.269 68.626 68.868 0.046 0.000 0.866 53 T HN 0.122 nan 8.240 nan 0.000 0.444 54 L N 0.660 121.888 121.223 0.009 0.000 2.046 54 L HA -0.080 4.255 4.340 -0.010 0.000 0.208 54 L C 2.679 179.560 176.870 0.019 0.000 1.077 54 L CA 0.813 55.659 54.840 0.011 0.000 0.747 54 L CB -0.657 41.392 42.059 -0.017 0.000 0.896 54 L HN 0.137 nan 8.230 nan 0.000 0.432 55 V N -0.065 119.855 119.914 0.009 0.000 2.343 55 V HA -0.305 3.809 4.120 -0.010 0.000 0.247 55 V C 2.459 178.572 176.094 0.031 0.000 1.051 55 V CA 1.812 64.121 62.300 0.015 0.000 1.036 55 V CB -0.484 31.342 31.823 0.004 0.000 0.654 55 V HN 0.412 nan 8.190 nan 0.000 0.451 56 K N -0.640 119.783 120.400 0.038 0.000 2.097 56 K HA -0.118 4.196 4.320 -0.010 0.000 0.206 56 K C 2.140 178.784 176.600 0.074 0.000 1.049 56 K CA 1.551 57.871 56.287 0.055 0.000 0.933 56 K CB -0.249 32.286 32.500 0.058 0.000 0.717 56 K HN 0.386 nan 8.250 nan 0.000 0.442 57 M N 0.309 119.951 119.600 0.070 0.000 2.229 57 M HA -0.128 4.346 4.480 -0.010 0.000 0.264 57 M C 1.988 178.341 176.300 0.088 0.000 1.063 57 M CA 1.368 56.718 55.300 0.083 0.000 1.114 57 M CB -0.236 32.408 32.600 0.073 0.000 1.387 57 M HN 0.113 nan 8.290 nan 0.000 0.420 58 I N 0.346 120.957 120.570 0.069 0.000 2.127 58 I HA -0.327 3.837 4.170 -0.010 0.000 0.241 58 I C 1.850 178.011 176.117 0.073 0.000 1.075 58 I CA 1.281 62.620 61.300 0.065 0.000 1.334 58 I CB -0.558 37.468 38.000 0.042 0.000 1.040 58 I HN 0.254 nan 8.210 nan 0.000 0.405 59 D N 0.978 121.418 120.400 0.065 0.000 2.178 59 D HA -0.137 4.498 4.640 -0.010 0.000 0.201 59 D C 2.159 178.523 176.300 0.107 0.000 0.980 59 D CA 1.482 55.517 54.000 0.059 0.000 0.842 59 D CB -0.155 40.672 40.800 0.046 0.000 0.948 59 D HN 0.373 nan 8.370 nan 0.000 0.472 60 A N -0.410 122.507 122.820 0.161 0.000 2.119 60 A HA 0.314 4.628 4.320 -0.010 0.000 0.217 60 A C 1.784 179.553 177.584 0.308 0.000 1.153 60 A CA 1.561 53.760 52.037 0.269 0.000 0.692 60 A CB 0.020 19.142 19.000 0.203 0.000 0.799 60 A HN 0.312 nan 8.150 nan 0.000 0.458 61 G N -2.071 106.864 108.800 0.225 0.000 2.200 61 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.145 61 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.145 61 G C 0.157 175.176 174.900 0.198 0.000 1.021 61 G CA -0.013 45.245 45.100 0.264 0.000 0.720 61 G HN 0.506 nan 8.290 nan 0.000 0.494 62 M N 1.100 120.785 119.600 0.142 0.000 2.269 62 M HA 0.328 4.802 4.480 -0.010 0.000 0.350 62 M C 0.935 177.295 176.300 0.099 0.000 1.429 62 M CA 0.924 56.292 55.300 0.113 0.000 1.063 62 M CB 0.052 32.707 32.600 0.092 0.000 1.841 62 M HN 0.246 nan 8.290 nan 0.000 0.455 63 N N 2.708 121.466 118.700 0.096 0.000 2.397 63 N HA 0.193 4.927 4.740 -0.010 0.000 0.190 63 N C -1.075 174.487 175.510 0.086 0.000 1.099 63 N CA -0.214 52.886 53.050 0.085 0.000 0.876 63 N CB 1.031 39.567 38.487 0.082 0.000 1.143 63 N HN 0.401 nan 8.380 nan 0.000 0.468 64 V N 0.786 120.749 119.914 0.082 0.000 2.760 64 V HA 0.363 4.477 4.120 -0.010 0.000 0.309 64 V C -0.951 175.195 176.094 0.087 0.000 1.077 64 V CA -1.018 61.335 62.300 0.087 0.000 0.910 64 V CB 2.074 33.925 31.823 0.046 0.000 1.008 64 V HN 0.085 nan 8.190 nan 0.000 0.424 65 C N 4.242 123.606 119.300 0.106 0.000 2.251 65 C HA 0.544 4.998 4.460 -0.010 0.000 0.323 65 C C 0.556 175.621 174.990 0.125 0.000 1.241 65 C CA -0.704 58.380 59.018 0.110 0.000 1.601 65 C CB -0.008 27.799 27.740 0.113 0.000 2.251 65 C HN 0.922 nan 8.230 nan 0.000 0.488 66 R N 3.566 124.133 120.500 0.112 0.000 2.234 66 R HA 0.520 4.854 4.340 -0.010 0.000 0.324 66 R C -1.099 175.291 176.300 0.150 0.000 1.054 66 R CA -0.303 55.868 56.100 0.119 0.000 0.912 66 R CB 0.355 30.710 30.300 0.091 0.000 1.030 66 R HN 0.781 nan 8.270 nan 0.000 0.455 67 L N 4.610 125.940 121.223 0.179 0.000 2.264 67 L HA 0.267 4.601 4.340 -0.010 0.000 0.287 67 L C -0.053 176.950 176.870 0.222 0.000 1.039 67 L CA -0.850 54.116 54.840 0.209 0.000 0.829 67 L CB 1.043 43.246 42.059 0.240 0.000 1.211 67 L HN 0.589 nan 8.230 nan 0.000 0.427 68 N N 2.471 121.290 118.700 0.197 0.000 2.399 68 N HA 0.075 4.809 4.740 -0.010 0.000 0.259 68 N C 0.210 175.807 175.510 0.146 0.000 1.160 68 N CA 0.054 53.212 53.050 0.180 0.000 0.946 68 N CB 0.372 38.957 38.487 0.164 0.000 1.156 68 N HN 0.309 nan 8.380 nan 0.000 0.489 69 F N 1.363 121.261 119.950 -0.086 0.000 2.773 69 F HA 0.123 4.644 4.527 -0.010 0.000 0.304 69 F C 2.079 177.849 175.800 -0.049 0.000 1.129 69 F CA 0.061 57.999 58.000 -0.103 0.000 1.378 69 F CB -0.032 38.854 39.000 -0.191 0.000 1.095 69 F HN 0.464 nan 8.300 nan 0.000 0.565 70 S N -1.405 114.295 115.700 -0.001 0.000 2.419 70 S HA -0.100 4.364 4.470 -0.010 0.000 0.233 70 S C 0.595 174.932 174.600 -0.438 0.000 1.016 70 S CA 0.980 59.038 58.200 -0.237 0.000 0.974 70 S CB -0.299 62.681 63.200 -0.367 0.000 0.786 70 S HN 0.309 nan 8.310 nan 0.000 0.492 71 H N -1.012 118.089 119.070 0.052 0.000 2.855 71 H HA 0.559 5.109 4.556 -0.010 0.000 0.363 71 H C 0.735 176.058 175.328 -0.007 0.000 1.185 71 H CA -0.040 56.014 56.048 0.011 0.000 1.174 71 H CB 0.904 30.658 29.762 -0.014 0.000 1.857 71 H HN 0.335 nan 8.280 nan 0.000 0.565 72 G N 0.958 109.783 108.800 0.041 0.000 2.828 72 G HA2 -0.127 3.827 3.960 -0.010 0.000 0.463 72 G HA3 -0.127 3.827 3.960 -0.010 0.000 0.463 72 G C -0.912 173.956 174.900 -0.052 0.000 1.394 72 G CA 0.104 45.097 45.100 -0.178 0.000 0.862 72 G HN 0.935 nan 8.290 nan 0.000 0.540 73 D N -3.272 117.099 120.400 -0.048 0.000 2.614 73 D HA 0.551 5.185 4.640 -0.010 0.000 0.264 73 D C 0.971 177.443 176.300 0.285 0.000 1.092 73 D CA -0.389 53.692 54.000 0.134 0.000 1.071 73 D CB 0.245 41.099 40.800 0.091 0.000 1.443 73 D HN 0.540 nan 8.370 nan 0.000 0.528 74 H N -0.768 118.432 119.070 0.218 0.000 2.457 74 H HA -0.076 4.474 4.556 -0.010 0.000 0.297 74 H C 0.970 176.529 175.328 0.386 0.000 1.092 74 H CA 1.169 57.452 56.048 0.390 0.000 1.309 74 H CB 0.478 30.495 29.762 0.425 0.000 1.382 74 H HN 0.499 nan 8.280 nan 0.000 0.535 75 E N 0.033 120.440 120.200 0.345 0.000 2.046 75 E HA -0.115 4.229 4.350 -0.010 0.000 0.190 75 E C 2.534 179.247 176.600 0.189 0.000 0.982 75 E CA 1.584 58.127 56.400 0.238 0.000 0.800 75 E CB 0.108 29.901 29.700 0.155 0.000 0.756 75 E HN 0.517 nan 8.360 nan 0.000 0.449 76 T N -0.888 113.720 114.554 0.089 0.000 2.777 76 T HA -0.154 4.190 4.350 -0.010 0.000 0.266 76 T C 1.769 176.473 174.700 0.007 0.000 1.040 76 T CA 1.024 63.125 62.100 0.001 0.000 1.141 76 T CB -0.371 68.405 68.868 -0.153 0.000 0.868 76 T HN 0.163 nan 8.240 nan 0.000 0.444 77 H N 1.439 120.530 119.070 0.035 0.000 2.389 77 H HA 0.268 4.818 4.556 -0.010 0.000 0.299 77 H C 2.785 178.317 175.328 0.341 0.000 1.081 77 H CA 1.306 57.355 56.048 0.002 0.000 1.345 77 H CB -0.619 28.827 29.762 -0.527 0.000 1.393 77 H HN 0.565 nan 8.280 nan 0.000 0.520 78 A N 1.290 124.478 122.820 0.613 0.000 1.933 78 A HA -0.211 4.103 4.320 -0.010 0.000 0.218 78 A C 2.478 180.217 177.584 0.259 0.000 1.175 78 A CA 1.803 54.111 52.037 0.452 0.000 0.628 78 A CB -0.338 18.854 19.000 0.320 0.000 0.814 78 A HN 0.223 nan 8.150 nan 0.000 0.444 79 R N -0.145 120.495 120.500 0.233 0.000 2.073 79 R HA -0.076 4.258 4.340 -0.010 0.000 0.234 79 R C 2.083 178.463 176.300 0.132 0.000 1.134 79 R CA 2.493 58.706 56.100 0.188 0.000 0.952 79 R CB -1.514 28.946 30.300 0.266 0.000 0.850 79 R HN 0.423 nan 8.270 nan 0.000 0.433 80 T N 0.114 114.775 114.554 0.178 0.000 2.699 80 T HA -0.141 4.203 4.350 -0.010 0.000 0.268 80 T C 1.782 176.533 174.700 0.085 0.000 1.036 80 T CA 1.722 63.887 62.100 0.109 0.000 1.147 80 T CB -0.350 68.629 68.868 0.185 0.000 0.862 80 T HN 0.045 nan 8.240 nan 0.000 0.446 81 V N 2.035 122.052 119.914 0.171 0.000 2.343 81 V HA -0.194 3.921 4.120 -0.010 0.000 0.247 81 V C 2.768 178.894 176.094 0.055 0.000 1.051 81 V CA 1.519 63.904 62.300 0.141 0.000 1.036 81 V CB -0.654 31.289 31.823 0.199 0.000 0.654 81 V HN 0.544 nan 8.190 nan 0.000 0.451 82 Q N 0.040 119.863 119.800 0.038 0.000 2.124 82 Q HA -0.213 4.121 4.340 -0.010 0.000 0.202 82 Q C 1.990 177.954 176.000 -0.059 0.000 0.977 82 Q CA 1.537 57.336 55.803 -0.007 0.000 0.850 82 Q CB -0.643 28.095 28.738 0.000 0.000 0.901 82 Q HN 0.619 nan 8.270 nan 0.000 0.429 83 N N 0.911 119.542 118.700 -0.114 0.000 2.216 83 N HA -0.022 4.712 4.740 -0.010 0.000 0.183 83 N C 1.922 177.360 175.510 -0.120 0.000 1.017 83 N CA 0.712 53.641 53.050 -0.201 0.000 0.861 83 N CB -0.225 38.018 38.487 -0.407 0.000 0.986 83 N HN 0.238 nan 8.380 nan 0.000 0.428 84 I N 1.072 121.607 120.570 -0.059 0.000 2.179 84 I HA -0.292 3.872 4.170 -0.010 0.000 0.242 84 I C 2.158 178.266 176.117 -0.015 0.000 1.088 84 I CA 1.183 62.473 61.300 -0.017 0.000 1.357 84 I CB -0.262 37.756 38.000 0.029 0.000 1.051 84 I HN 0.162 nan 8.210 nan 0.000 0.409 85 Q N 0.157 119.948 119.800 -0.014 0.000 2.084 85 Q HA -0.273 4.061 4.340 -0.010 0.000 0.202 85 Q C 2.134 178.119 176.000 -0.025 0.000 0.978 85 Q CA 1.649 57.443 55.803 -0.015 0.000 0.844 85 Q CB -0.166 28.564 28.738 -0.013 0.000 0.898 85 Q HN 0.326 nan 8.270 nan 0.000 0.426 86 E N 0.734 120.909 120.200 -0.041 0.000 2.150 86 E HA -0.124 4.220 4.350 -0.010 0.000 0.193 86 E C 1.640 178.215 176.600 -0.042 0.000 0.985 86 E CA 1.258 57.630 56.400 -0.046 0.000 0.814 86 E CB -0.155 29.504 29.700 -0.068 0.000 0.752 86 E HN 0.336 nan 8.360 nan 0.000 0.466 87 A N 0.214 123.008 122.820 -0.043 0.000 1.897 87 A HA -0.084 4.230 4.320 -0.010 0.000 0.215 87 A C 2.262 179.837 177.584 -0.015 0.000 1.181 87 A CA 1.531 53.550 52.037 -0.030 0.000 0.620 87 A CB -0.474 18.509 19.000 -0.029 0.000 0.821 87 A HN 0.338 nan 8.150 nan 0.000 0.443 88 M N -0.458 119.135 119.600 -0.011 0.000 2.358 88 M HA -0.109 4.365 4.480 -0.010 0.000 0.264 88 M C 1.622 177.916 176.300 -0.009 0.000 1.064 88 M CA 0.985 56.282 55.300 -0.005 0.000 1.093 88 M CB -0.121 32.478 32.600 -0.002 0.000 1.401 88 M HN 0.171 nan 8.290 nan 0.000 0.440 89 K N 0.311 120.703 120.400 -0.014 0.000 2.217 89 K HA -0.070 4.244 4.320 -0.010 0.000 0.202 89 K C 1.679 178.271 176.600 -0.012 0.000 1.051 89 K CA 1.072 57.351 56.287 -0.014 0.000 0.952 89 K CB -0.296 32.194 32.500 -0.016 0.000 0.736 89 K HN 0.545 nan 8.250 nan 0.000 0.453 90 Q N 0.110 119.902 119.800 -0.013 0.000 2.389 90 Q HA 0.032 4.366 4.340 -0.010 0.000 0.204 90 Q C 0.146 176.142 176.000 -0.007 0.000 0.944 90 Q CA 0.552 56.349 55.803 -0.010 0.000 0.908 90 Q CB 0.455 29.186 28.738 -0.011 0.000 1.002 90 Q HN -0.010 nan 8.270 nan 0.000 0.493 91 R N 0.785 121.281 120.500 -0.006 0.000 2.564 91 R HA 0.185 4.519 4.340 -0.010 0.000 0.282 91 R C -2.156 174.141 176.300 -0.004 0.000 1.573 91 R CA -1.602 54.496 56.100 -0.003 0.000 1.588 91 R CB 0.747 31.048 30.300 0.002 0.000 1.154 91 R HN 0.086 nan 8.270 nan 0.000 0.606 92 P HA -0.074 nan 4.420 nan 0.000 0.223 92 P C 1.047 178.342 177.300 -0.008 0.000 1.151 92 P CA 1.136 64.231 63.100 -0.008 0.000 0.787 92 P CB 0.432 32.126 31.700 -0.010 0.000 0.788 93 E N 0.156 120.351 120.200 -0.008 0.000 2.371 93 E HA 0.273 4.618 4.350 -0.010 0.000 0.194 93 E C 1.327 177.924 176.600 -0.004 0.000 1.012 93 E CA 0.454 56.848 56.400 -0.009 0.000 0.860 93 E CB -0.634 29.058 29.700 -0.013 0.000 0.811 93 E HN 0.439 nan 8.360 nan 0.000 0.502 94 A N 0.868 123.688 122.820 0.000 0.000 2.363 94 A HA 0.632 4.946 4.320 -0.010 0.000 0.270 94 A C 0.263 177.853 177.584 0.011 0.000 1.121 94 A CA -0.462 51.581 52.037 0.009 0.000 0.800 94 A CB 0.507 19.516 19.000 0.015 0.000 1.052 94 A HN 0.173 nan 8.150 nan 0.000 0.493 95 R N 2.649 123.160 120.500 0.018 0.000 2.629 95 R HA 0.205 4.539 4.340 -0.010 0.000 0.277 95 R C -1.425 174.898 176.300 0.038 0.000 1.637 95 R CA -0.688 55.423 56.100 0.018 0.000 1.663 95 R CB 0.440 30.746 30.300 0.010 0.000 1.228 95 R HN 0.562 nan 8.270 nan 0.000 0.632 96 L N 1.728 122.977 121.223 0.043 0.000 2.513 96 L HA 0.139 4.474 4.340 -0.010 0.000 0.272 96 L C 0.826 177.748 176.870 0.086 0.000 1.187 96 L CA 0.232 55.112 54.840 0.066 0.000 0.895 96 L CB 0.410 42.505 42.059 0.060 0.000 1.147 96 L HN 0.422 nan 8.230 nan 0.000 0.483 97 A N 5.896 128.796 122.820 0.133 0.000 2.316 97 A HA 0.667 4.981 4.320 -0.010 0.000 0.284 97 A C -0.129 177.579 177.584 0.208 0.000 1.115 97 A CA -0.406 51.751 52.037 0.200 0.000 0.812 97 A CB 0.197 19.426 19.000 0.381 0.000 1.064 97 A HN 0.631 nan 8.150 nan 0.000 0.489 98 I N 1.906 122.604 120.570 0.214 0.000 2.378 98 I HA 0.354 4.519 4.170 -0.010 0.000 0.291 98 I C -0.546 175.737 176.117 0.276 0.000 0.992 98 I CA -0.272 61.153 61.300 0.209 0.000 1.154 98 I CB 1.572 39.674 38.000 0.169 0.000 1.315 98 I HN 0.610 nan 8.210 nan 0.000 0.448 99 L N 7.538 128.909 121.223 0.247 0.000 2.325 99 L HA 0.540 4.874 4.340 -0.010 0.000 0.281 99 L C -1.095 175.872 176.870 0.162 0.000 1.004 99 L CA -0.598 54.388 54.840 0.243 0.000 0.823 99 L CB 1.546 43.699 42.059 0.158 0.000 1.236 99 L HN 0.569 nan 8.230 nan 0.000 0.415 100 L N 5.199 126.488 121.223 0.110 0.000 2.261 100 L HA 0.336 4.670 4.340 -0.010 0.000 0.289 100 L C -0.585 176.280 176.870 -0.008 0.000 1.059 100 L CA -0.220 54.610 54.840 -0.015 0.000 0.816 100 L CB 0.505 42.440 42.059 -0.207 0.000 1.191 100 L HN 0.622 nan 8.230 nan 0.000 0.431 101 D N 3.937 124.372 120.400 0.058 0.000 2.347 101 D HA 0.117 4.751 4.640 -0.010 0.000 0.235 101 D C -0.009 176.327 176.300 0.060 0.000 1.149 101 D CA -0.167 53.871 54.000 0.064 0.000 0.850 101 D CB 1.201 42.056 40.800 0.091 0.000 1.061 101 D HN 0.583 nan 8.370 nan 0.000 0.487 102 T N 0.836 115.399 114.554 0.015 0.000 2.900 102 T HA 0.071 4.416 4.350 -0.010 0.000 0.307 102 T C 1.333 176.068 174.700 0.057 0.000 1.065 102 T CA -0.426 61.685 62.100 0.017 0.000 1.105 102 T CB 1.807 70.677 68.868 0.004 0.000 0.979 102 T HN 0.400 nan 8.240 nan 0.000 0.544 103 K N 2.180 122.620 120.400 0.068 0.000 2.026 103 K HA 0.111 4.426 4.320 -0.010 0.000 0.208 103 K C 1.384 177.984 176.600 -0.000 0.000 1.048 103 K CA 1.265 57.566 56.287 0.025 0.000 0.929 103 K CB -1.134 31.382 32.500 0.027 0.000 0.713 103 K HN 1.134 nan 8.250 nan 0.000 0.439 104 G N 0.636 109.442 108.800 0.011 0.000 2.633 104 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.263 104 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.263 104 G C -2.461 172.394 174.900 -0.076 0.000 1.310 104 G CA -0.166 44.932 45.100 -0.004 0.000 0.914 104 G HN 0.340 nan 8.290 nan 0.000 0.569 105 P HA 0.358 nan 4.420 nan 0.000 0.271 105 P C -0.539 176.545 177.300 -0.361 0.000 1.216 105 P CA 0.471 63.411 63.100 -0.266 0.000 0.771 105 P CB 1.012 32.500 31.700 -0.354 0.000 0.864 106 E N 2.321 122.346 120.200 -0.290 0.000 2.272 106 E HA 0.530 4.875 4.350 -0.010 0.000 0.269 106 E C -0.578 175.869 176.600 -0.254 0.000 0.877 106 E CA -0.748 55.495 56.400 -0.262 0.000 0.755 106 E CB 1.944 31.543 29.700 -0.168 0.000 1.192 106 E HN 0.395 nan 8.360 nan 0.000 0.422 107 I N 2.308 122.734 120.570 -0.240 0.000 2.433 107 I HA 0.508 4.672 4.170 -0.010 0.000 0.292 107 I C -0.325 175.731 176.117 -0.101 0.000 1.001 107 I CA -0.657 60.540 61.300 -0.172 0.000 1.119 107 I CB 1.695 39.587 38.000 -0.181 0.000 1.289 107 I HN 0.248 nan 8.210 nan 0.000 0.438 108 R N 2.544 123.001 120.500 -0.072 0.000 2.725 108 R HA 0.511 4.845 4.340 -0.010 0.000 0.277 108 R C -0.478 175.860 176.300 0.064 0.000 0.987 108 R CA -0.517 55.569 56.100 -0.023 0.000 0.901 108 R CB 2.023 32.300 30.300 -0.039 0.000 1.207 108 R HN 0.777 nan 8.270 nan 0.000 0.463 109 T N -0.603 113.992 114.554 0.069 0.000 2.766 109 T HA 0.473 4.817 4.350 -0.010 0.000 0.295 109 T C 0.805 175.580 174.700 0.124 0.000 1.024 109 T CA -0.262 61.897 62.100 0.098 0.000 1.018 109 T CB 1.078 69.959 68.868 0.023 0.000 1.002 109 T HN 0.556 nan 8.240 nan 0.000 0.532 110 G N -0.331 108.464 108.800 -0.008 0.000 2.531 110 G HA2 0.539 4.494 3.960 -0.010 0.000 0.253 110 G HA3 0.539 4.494 3.960 -0.010 0.000 0.253 110 G C -0.704 173.929 174.900 -0.446 0.000 1.439 110 G CA -1.113 43.714 45.100 -0.454 0.000 1.056 110 G HN 0.612 nan 8.290 nan 0.000 0.555 111 F N -0.965 118.826 119.950 -0.265 0.000 2.368 111 F HA 0.604 5.125 4.527 -0.009 0.000 0.315 111 F C 0.608 176.318 175.800 -0.149 0.000 1.145 111 F CA -0.255 57.641 58.000 -0.173 0.000 1.095 111 F CB 1.128 39.999 39.000 -0.214 0.000 1.286 111 F HN -0.008 nan 8.300 nan 0.000 0.530 112 L N 0.811 122.076 121.223 0.070 0.000 2.354 112 L HA 0.573 4.907 4.340 -0.010 0.000 0.264 112 L C -0.030 176.798 176.870 -0.070 0.000 1.008 112 L CA -1.471 53.367 54.840 -0.004 0.000 0.819 112 L CB 1.325 43.392 42.059 0.013 0.000 1.339 112 L HN 0.581 nan 8.230 nan 0.000 0.420 113 K N 0.386 120.752 120.400 -0.058 0.000 2.491 113 K HA 0.003 4.317 4.320 -0.010 0.000 0.279 113 K C 0.477 177.039 176.600 -0.064 0.000 1.026 113 K CA 0.566 56.810 56.287 -0.072 0.000 1.070 113 K CB -0.570 31.906 32.500 -0.040 0.000 0.887 113 K HN 0.828 nan 8.250 nan 0.000 0.481 114 D N 1.599 121.945 120.400 -0.091 0.000 3.039 114 D HA -0.221 4.413 4.640 -0.010 0.000 0.222 114 D C 0.091 176.449 176.300 0.097 0.000 1.179 114 D CA 1.493 55.490 54.000 -0.005 0.000 0.880 114 D CB -1.308 39.505 40.800 0.022 0.000 1.115 114 D HN 1.022 nan 8.370 nan 0.000 0.416 115 H N -2.919 116.171 119.070 0.034 0.000 3.047 115 H HA -0.159 4.391 4.556 -0.010 0.000 0.263 115 H C 0.320 175.676 175.328 0.046 0.000 1.168 115 H CA 1.340 57.425 56.048 0.062 0.000 1.152 115 H CB -0.751 29.045 29.762 0.056 0.000 1.278 115 H HN 0.228 nan 8.280 nan 0.000 0.339 116 K N 1.882 122.343 120.400 0.101 0.000 2.172 116 K HA 0.281 4.595 4.320 -0.010 0.000 0.276 116 K C -1.898 174.731 176.600 0.049 0.000 1.013 116 K CA -1.798 54.530 56.287 0.068 0.000 0.913 116 K CB 0.935 33.462 32.500 0.045 0.000 1.055 116 K HN 0.084 nan 8.250 nan 0.000 0.461 117 P HA 0.096 nan 4.420 nan 0.000 0.267 117 P C -0.133 177.180 177.300 0.022 0.000 1.200 117 P CA -0.108 63.011 63.100 0.032 0.000 0.772 117 P CB 0.297 32.014 31.700 0.029 0.000 0.855 118 I N -1.783 118.798 120.570 0.017 0.000 2.530 118 I HA 0.531 4.695 4.170 -0.010 0.000 0.297 118 I C -0.418 175.706 176.117 0.012 0.000 1.011 118 I CA -0.677 60.630 61.300 0.013 0.000 1.107 118 I CB 2.066 40.072 38.000 0.010 0.000 1.285 118 I HN 0.022 nan 8.210 nan 0.000 0.436 119 T N 6.712 121.273 114.554 0.011 0.000 2.767 119 T HA 0.500 4.844 4.350 -0.010 0.000 0.284 119 T C -0.239 174.467 174.700 0.010 0.000 0.973 119 T CA -0.451 61.655 62.100 0.010 0.000 0.996 119 T CB 1.025 69.898 68.868 0.010 0.000 0.927 119 T HN 0.269 nan 8.240 nan 0.000 0.456 120 L N 3.465 124.694 121.223 0.011 0.000 2.295 120 L HA 0.483 4.817 4.340 -0.010 0.000 0.285 120 L C 0.336 177.212 176.870 0.010 0.000 1.035 120 L CA -0.575 54.271 54.840 0.011 0.000 0.806 120 L CB 1.300 43.367 42.059 0.013 0.000 1.214 120 L HN 0.622 nan 8.230 nan 0.000 0.426 121 Q N 1.749 121.555 119.800 0.010 0.000 2.259 121 Q HA 0.196 4.531 4.340 -0.010 0.000 0.246 121 Q C -0.237 175.769 176.000 0.010 0.000 0.920 121 Q CA -0.089 55.719 55.803 0.009 0.000 0.895 121 Q CB 1.078 29.821 28.738 0.008 0.000 1.220 121 Q HN 0.489 nan 8.270 nan 0.000 0.439 122 Q N 1.406 121.212 119.800 0.009 0.000 2.274 122 Q HA 0.275 4.609 4.340 -0.010 0.000 0.280 122 Q C 0.248 176.254 176.000 0.010 0.000 1.047 122 Q CA 1.084 56.893 55.803 0.010 0.000 0.907 122 Q CB -0.116 28.627 28.738 0.009 0.000 1.171 122 Q HN 0.923 nan 8.270 nan 0.000 0.381 123 G N 2.244 111.050 108.800 0.011 0.000 2.176 123 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.232 123 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.232 123 G C 0.073 174.980 174.900 0.011 0.000 0.986 123 G CA -0.073 45.033 45.100 0.011 0.000 0.643 123 G HN 0.964 nan 8.290 nan 0.000 0.522 124 A N 0.256 123.083 122.820 0.012 0.000 2.322 124 A HA 0.729 5.043 4.320 -0.010 0.000 0.269 124 A C 0.719 178.313 177.584 0.015 0.000 1.094 124 A CA 0.900 52.945 52.037 0.012 0.000 0.807 124 A CB 0.449 19.456 19.000 0.011 0.000 1.047 124 A HN 0.715 nan 8.150 nan 0.000 0.487 125 T N 1.406 115.970 114.554 0.016 0.000 2.907 125 T HA 0.439 4.783 4.350 -0.010 0.000 0.298 125 T C -0.500 174.214 174.700 0.022 0.000 1.017 125 T CA 0.326 62.438 62.100 0.021 0.000 1.118 125 T CB 0.422 69.303 68.868 0.021 0.000 0.948 125 T HN 0.592 nan 8.240 nan 0.000 0.531 126 L N 3.226 124.467 121.223 0.030 0.000 2.441 126 L HA 0.526 4.860 4.340 -0.010 0.000 0.270 126 L C -0.496 176.403 176.870 0.047 0.000 0.973 126 L CA -0.642 54.217 54.840 0.032 0.000 0.842 126 L CB 1.558 43.634 42.059 0.029 0.000 1.239 126 L HN 0.478 nan 8.230 nan 0.000 0.406 127 K N 5.285 125.713 120.400 0.047 0.000 2.234 127 K HA 0.580 4.894 4.320 -0.010 0.000 0.282 127 K C -1.113 175.532 176.600 0.076 0.000 1.039 127 K CA -0.283 56.049 56.287 0.075 0.000 0.928 127 K CB 0.621 33.150 32.500 0.048 0.000 1.039 127 K HN 0.707 nan 8.250 nan 0.000 0.470 128 I N 5.970 126.601 120.570 0.102 0.000 2.355 128 I HA 0.201 4.365 4.170 -0.010 0.000 0.288 128 I C -0.228 175.961 176.117 0.120 0.000 0.999 128 I CA -1.128 60.227 61.300 0.092 0.000 1.163 128 I CB 1.538 39.583 38.000 0.076 0.000 1.316 128 I HN 0.361 nan 8.210 nan 0.000 0.454 129 V N 1.766 121.745 119.914 0.108 0.000 2.850 129 V HA 0.534 4.648 4.120 -0.010 0.000 0.315 129 V C 0.864 177.022 176.094 0.107 0.000 1.064 129 V CA -0.261 62.112 62.300 0.120 0.000 0.979 129 V CB 1.493 33.370 31.823 0.090 0.000 1.039 129 V HN 0.848 nan 8.190 nan 0.000 0.452 130 T N -2.387 112.222 114.554 0.093 0.000 3.086 130 T HA 0.117 4.461 4.350 -0.010 0.000 0.250 130 T C 0.364 175.128 174.700 0.106 0.000 1.074 130 T CA 0.493 62.639 62.100 0.076 0.000 0.988 130 T CB -0.479 68.395 68.868 0.010 0.000 0.988 130 T HN 0.792 nan 8.240 nan 0.000 0.530 131 D N 0.966 121.431 120.400 0.108 0.000 2.374 131 D HA 0.090 4.724 4.640 -0.010 0.000 0.240 131 D C 0.117 176.512 176.300 0.158 0.000 1.229 131 D CA -0.796 53.271 54.000 0.111 0.000 0.895 131 D CB 0.199 41.039 40.800 0.068 0.000 1.046 131 D HN 0.230 nan 8.370 nan 0.000 0.498 132 Y N 3.575 123.904 120.300 0.048 0.000 2.578 132 Y HA 0.057 4.601 4.550 -0.010 0.000 0.297 132 Y C 1.217 177.181 175.900 0.106 0.000 1.176 132 Y CA 0.471 58.613 58.100 0.070 0.000 1.315 132 Y CB 0.081 38.581 38.460 0.066 0.000 1.031 132 Y HN 0.413 nan 8.280 nan 0.000 0.524 133 N N 0.288 119.038 118.700 0.083 0.000 2.494 133 N HA -0.052 4.682 4.740 -0.010 0.000 0.182 133 N C 0.121 175.620 175.510 -0.019 0.000 1.076 133 N CA 0.351 53.415 53.050 0.024 0.000 0.908 133 N CB -0.087 38.420 38.487 0.034 0.000 0.967 133 N HN 0.295 nan 8.380 nan 0.000 0.449 134 L N 2.443 123.654 121.223 -0.019 0.000 2.385 134 L HA 0.129 4.464 4.340 -0.010 0.000 0.281 134 L C -0.416 176.429 176.870 -0.041 0.000 1.106 134 L CA -0.218 54.608 54.840 -0.024 0.000 0.856 134 L CB 0.261 42.318 42.059 -0.003 0.000 1.186 134 L HN -0.119 nan 8.230 nan 0.000 0.453 135 I N 5.513 126.058 120.570 -0.042 0.000 2.452 135 I HA 0.225 4.389 4.170 -0.010 0.000 0.287 135 I C 1.052 177.148 176.117 -0.034 0.000 1.079 135 I CA 0.161 61.436 61.300 -0.042 0.000 1.387 135 I CB 0.188 38.140 38.000 -0.080 0.000 1.404 135 I HN 0.611 nan 8.210 nan 0.000 0.522 136 G N 5.360 114.145 108.800 -0.025 0.000 2.511 136 G HA2 0.605 4.559 3.960 -0.010 0.000 0.316 136 G HA3 0.605 4.559 3.960 -0.010 0.000 0.316 136 G C -0.706 174.184 174.900 -0.016 0.000 1.210 136 G CA -0.328 44.761 45.100 -0.018 0.000 0.969 136 G HN 0.666 nan 8.290 nan 0.000 0.492 137 D N -3.089 117.305 120.400 -0.010 0.000 2.798 137 D HA 0.233 4.867 4.640 -0.010 0.000 0.308 137 D C 1.034 177.333 176.300 -0.001 0.000 1.187 137 D CA -0.544 53.452 54.000 -0.007 0.000 1.033 137 D CB 0.422 41.216 40.800 -0.010 0.000 1.445 137 D HN 0.363 nan 8.370 nan 0.000 0.550 138 E N -0.496 119.704 120.200 0.001 0.000 2.401 138 E HA -0.148 4.197 4.350 -0.010 0.000 0.199 138 E C 1.129 177.733 176.600 0.006 0.000 1.023 138 E CA 1.681 58.084 56.400 0.004 0.000 0.859 138 E CB -0.717 28.986 29.700 0.004 0.000 0.780 138 E HN 0.630 nan 8.360 nan 0.000 0.523 139 T N -2.564 111.991 114.554 0.003 0.000 2.990 139 T HA 0.133 4.477 4.350 -0.010 0.000 0.250 139 T C 0.657 175.361 174.700 0.007 0.000 1.041 139 T CA 0.041 62.144 62.100 0.004 0.000 1.010 139 T CB 0.398 69.265 68.868 -0.002 0.000 1.003 139 T HN -0.000 nan 8.240 nan 0.000 0.499 140 T N 2.447 117.003 114.554 0.005 0.000 3.032 140 T HA 0.682 5.027 4.350 -0.010 0.000 0.312 140 T C -0.840 173.865 174.700 0.009 0.000 1.078 140 T CA -0.856 61.249 62.100 0.009 0.000 1.028 140 T CB 1.930 70.796 68.868 -0.003 0.000 1.091 140 T HN 0.555 nan 8.240 nan 0.000 0.457 141 I N -0.632 119.950 120.570 0.021 0.000 3.174 141 I HA 1.017 5.181 4.170 -0.010 0.000 0.313 141 I C -0.706 175.433 176.117 0.038 0.000 1.155 141 I CA -1.625 59.686 61.300 0.018 0.000 0.977 141 I CB 1.799 39.810 38.000 0.018 0.000 1.248 141 I HN 0.708 nan 8.210 nan 0.000 0.453 142 A N 1.560 124.400 122.820 0.033 0.000 2.294 142 A HA 0.800 5.114 4.320 -0.010 0.000 0.330 142 A C -0.829 176.868 177.584 0.187 0.000 1.133 142 A CA -0.524 51.572 52.037 0.098 0.000 0.836 142 A CB 1.355 20.388 19.000 0.055 0.000 1.190 142 A HN 0.962 nan 8.150 nan 0.000 0.492 143 C N 0.538 119.985 119.300 0.245 0.000 2.563 143 C HA 0.617 5.071 4.460 -0.010 0.000 0.314 143 C C 1.671 176.762 174.990 0.168 0.000 1.199 143 C CA 0.172 59.316 59.018 0.210 0.000 1.564 143 C CB 1.161 28.977 27.740 0.127 0.000 2.173 143 C HN 1.146 nan 8.230 nan 0.000 0.485 144 S N 2.529 118.181 115.700 -0.079 0.000 2.522 144 S HA -0.037 4.427 4.470 -0.010 0.000 0.227 144 S C 0.366 174.902 174.600 -0.107 0.000 0.986 144 S CA 0.411 58.349 58.200 -0.437 0.000 0.929 144 S CB -0.365 62.448 63.200 -0.645 0.000 0.769 144 S HN 0.870 nan 8.310 nan 0.000 0.529 145 Y N 2.319 122.541 120.300 -0.130 0.000 2.595 145 Y HA 0.522 5.066 4.550 -0.010 0.000 0.347 145 Y C 1.404 177.275 175.900 -0.047 0.000 1.025 145 Y CA -0.886 57.160 58.100 -0.091 0.000 1.295 145 Y CB 0.223 38.635 38.460 -0.080 0.000 1.147 145 Y HN 0.164 nan 8.280 nan 0.000 0.515 146 G N 3.262 111.972 108.800 -0.150 0.000 2.448 146 G HA2 -0.231 3.724 3.960 -0.010 0.000 0.219 146 G HA3 -0.231 3.724 3.960 -0.010 0.000 0.219 146 G C 1.226 175.906 174.900 -0.365 0.000 1.127 146 G CA 0.638 45.622 45.100 -0.193 0.000 0.766 146 G HN 0.709 nan 8.290 nan 0.000 0.552 147 A N 0.004 122.402 122.820 -0.703 0.000 2.337 147 A HA 0.458 4.772 4.320 -0.010 0.000 0.227 147 A C 1.928 178.987 177.584 -0.875 0.000 1.259 147 A CA 0.186 51.820 52.037 -0.670 0.000 0.870 147 A CB -0.147 18.605 19.000 -0.413 0.000 0.927 147 A HN 0.333 nan 8.150 nan 0.000 0.497 148 L N 0.845 121.487 121.223 -0.968 0.000 2.013 148 L HA -0.074 4.260 4.340 -0.010 0.000 0.212 148 L C -0.971 175.781 176.870 -0.196 0.000 1.073 148 L CA 2.634 57.214 54.840 -0.432 0.000 0.753 148 L CB -0.848 41.117 42.059 -0.156 0.000 0.890 148 L HN 0.201 nan 8.230 nan 0.000 0.432 149 P HA -0.077 nan 4.420 nan 0.000 0.229 149 P C 1.016 178.238 177.300 -0.130 0.000 1.160 149 P CA 0.961 63.966 63.100 -0.158 0.000 0.777 149 P CB 0.074 31.660 31.700 -0.190 0.000 0.814 150 Q N -1.463 118.255 119.800 -0.137 0.000 2.360 150 Q HA 0.142 4.476 4.340 -0.010 0.000 0.202 150 Q C 1.588 177.560 176.000 -0.046 0.000 0.915 150 Q CA 0.697 56.447 55.803 -0.090 0.000 0.943 150 Q CB -0.114 28.569 28.738 -0.092 0.000 1.064 150 Q HN 0.152 nan 8.270 nan 0.000 0.511 151 S N -1.457 114.224 115.700 -0.032 0.000 2.591 151 S HA 0.170 4.635 4.470 -0.010 0.000 0.235 151 S C 0.581 175.206 174.600 0.042 0.000 1.074 151 S CA -0.281 57.949 58.200 0.051 0.000 0.925 151 S CB 0.618 63.927 63.200 0.182 0.000 0.818 151 S HN 0.025 nan 8.310 nan 0.000 0.535 152 V N 3.305 123.233 119.914 0.024 0.000 2.567 152 V HA 0.359 4.473 4.120 -0.010 0.000 0.289 152 V C -0.208 175.878 176.094 -0.013 0.000 1.049 152 V CA -0.198 62.112 62.300 0.017 0.000 0.969 152 V CB 1.384 33.221 31.823 0.023 0.000 0.995 152 V HN 0.269 nan 8.190 nan 0.000 0.471 153 K N 4.410 124.805 120.400 -0.008 0.000 2.352 153 K HA 0.539 4.853 4.320 -0.010 0.000 0.240 153 K C -2.790 173.802 176.600 -0.014 0.000 1.017 153 K CA -2.043 54.233 56.287 -0.018 0.000 0.851 153 K CB 1.405 33.898 32.500 -0.012 0.000 1.261 153 K HN 0.307 nan 8.250 nan 0.000 0.451 154 P HA -0.075 nan 4.420 nan 0.000 0.264 154 P C 0.516 177.814 177.300 -0.002 0.000 1.183 154 P CA 1.160 64.255 63.100 -0.009 0.000 0.763 154 P CB 0.377 32.072 31.700 -0.009 0.000 0.807 155 G N 2.192 110.993 108.800 0.003 0.000 2.254 155 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.225 155 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.225 155 G C 0.304 175.209 174.900 0.008 0.000 1.003 155 G CA -0.321 44.782 45.100 0.005 0.000 0.622 155 G HN 0.577 nan 8.290 nan 0.000 0.507 156 N N 1.047 119.752 118.700 0.009 0.000 2.479 156 N HA 0.467 5.201 4.740 -0.010 0.000 0.257 156 N C -0.079 175.442 175.510 0.017 0.000 1.232 156 N CA 0.947 54.005 53.050 0.014 0.000 0.920 156 N CB 0.571 39.068 38.487 0.018 0.000 1.105 156 N HN 0.178 nan 8.380 nan 0.000 0.444 157 T N 1.846 116.412 114.554 0.020 0.000 2.867 157 T HA 0.480 4.824 4.350 -0.010 0.000 0.282 157 T C -0.086 174.631 174.700 0.028 0.000 1.000 157 T CA -0.344 61.769 62.100 0.022 0.000 1.042 157 T CB 0.516 69.395 68.868 0.019 0.000 0.973 157 T HN 0.241 nan 8.240 nan 0.000 0.465 158 I N 3.603 124.190 120.570 0.029 0.000 2.389 158 I HA 0.381 4.545 4.170 -0.010 0.000 0.288 158 I C -0.541 175.594 176.117 0.030 0.000 0.999 158 I CA -0.732 60.589 61.300 0.035 0.000 1.129 158 I CB 1.431 39.455 38.000 0.040 0.000 1.288 158 I HN 0.311 nan 8.210 nan 0.000 0.444 159 L N 7.257 128.498 121.223 0.029 0.000 2.289 159 L HA 0.587 4.921 4.340 -0.010 0.000 0.285 159 L C -0.519 176.365 176.870 0.023 0.000 1.049 159 L CA -0.542 54.313 54.840 0.025 0.000 0.804 159 L CB 1.369 43.443 42.059 0.025 0.000 1.195 159 L HN 0.465 nan 8.230 nan 0.000 0.428 160 I N 2.650 123.232 120.570 0.021 0.000 2.545 160 I HA 0.498 4.662 4.170 -0.010 0.000 0.292 160 I C 0.315 176.441 176.117 0.016 0.000 1.040 160 I CA -0.651 60.660 61.300 0.018 0.000 1.068 160 I CB 1.950 39.962 38.000 0.021 0.000 1.251 160 I HN 0.788 nan 8.210 nan 0.000 0.424 161 A N 4.437 127.265 122.820 0.013 0.000 2.546 161 A HA -0.161 4.153 4.320 -0.010 0.000 0.295 161 A C 0.280 177.873 177.584 0.015 0.000 1.455 161 A CA 0.557 52.602 52.037 0.013 0.000 0.730 161 A CB -1.664 17.343 19.000 0.013 0.000 1.111 161 A HN 0.934 nan 8.150 nan 0.000 0.411 162 D N -1.995 118.415 120.400 0.016 0.000 2.723 162 D HA -0.132 4.502 4.640 -0.010 0.000 0.236 162 D C 1.498 177.810 176.300 0.019 0.000 1.138 162 D CA 2.802 56.813 54.000 0.019 0.000 0.676 162 D CB -1.554 39.258 40.800 0.019 0.000 1.069 162 D HN 2.439 nan 8.370 nan 0.000 0.430 163 G N -0.621 108.191 108.800 0.019 0.000 2.187 163 G HA2 -0.400 3.554 3.960 -0.010 0.000 0.261 163 G HA3 -0.400 3.554 3.960 -0.010 0.000 0.261 163 G C 1.236 176.146 174.900 0.017 0.000 1.000 163 G CA 1.637 46.748 45.100 0.019 0.000 0.718 163 G HN 1.013 nan 8.290 nan 0.000 0.519 164 S N -1.703 114.006 115.700 0.016 0.000 2.436 164 S HA 0.384 4.849 4.470 -0.010 0.000 0.228 164 S C 0.926 175.535 174.600 0.015 0.000 1.014 164 S CA 1.130 59.339 58.200 0.015 0.000 0.950 164 S CB 0.327 63.536 63.200 0.014 0.000 0.784 164 S HN 1.252 nan 8.310 nan 0.000 0.504 165 L N 1.427 122.659 121.223 0.016 0.000 2.322 165 L HA 0.739 5.073 4.340 -0.010 0.000 0.281 165 L C -0.684 176.196 176.870 0.018 0.000 1.014 165 L CA -0.380 54.470 54.840 0.016 0.000 0.815 165 L CB 2.032 44.101 42.059 0.017 0.000 1.247 165 L HN 0.101 nan 8.230 nan 0.000 0.421 166 S N 3.937 119.647 115.700 0.017 0.000 2.519 166 S HA 0.837 5.301 4.470 -0.010 0.000 0.309 166 S C -1.056 173.556 174.600 0.019 0.000 1.100 166 S CA -0.397 57.815 58.200 0.018 0.000 1.059 166 S CB 1.040 64.250 63.200 0.017 0.000 1.008 166 S HN 0.825 nan 8.310 nan 0.000 0.478 167 V N 2.552 122.479 119.914 0.021 0.000 2.823 167 V HA 0.733 4.848 4.120 -0.010 0.000 0.312 167 V C -0.845 175.262 176.094 0.022 0.000 1.072 167 V CA -0.976 61.337 62.300 0.022 0.000 0.937 167 V CB 1.757 33.595 31.823 0.026 0.000 1.013 167 V HN 0.800 nan 8.190 nan 0.000 0.430 168 K N 2.611 123.024 120.400 0.020 0.000 2.244 168 K HA 0.703 5.017 4.320 -0.010 0.000 0.260 168 K C -0.898 175.713 176.600 0.019 0.000 0.951 168 K CA -0.749 55.549 56.287 0.018 0.000 0.826 168 K CB 2.031 34.541 32.500 0.015 0.000 1.108 168 K HN 0.772 nan 8.250 nan 0.000 0.433 169 V N 4.674 124.597 119.914 0.016 0.000 2.585 169 V HA -0.026 4.089 4.120 -0.010 0.000 0.296 169 V C 0.908 177.008 176.094 0.010 0.000 1.035 169 V CA 0.099 62.406 62.300 0.012 0.000 1.084 169 V CB 1.149 32.974 31.823 0.003 0.000 0.953 169 V HN 0.705 nan 8.190 nan 0.000 0.483 170 V N 3.028 122.950 119.914 0.014 0.000 3.151 170 V HA 0.260 4.374 4.120 -0.010 0.000 0.241 170 V C 0.577 176.678 176.094 0.011 0.000 1.173 170 V CA 0.601 62.910 62.300 0.016 0.000 1.154 170 V CB 0.519 32.357 31.823 0.026 0.000 0.898 170 V HN 0.943 nan 8.190 nan 0.000 0.473 171 E N 0.439 120.645 120.200 0.010 0.000 2.343 171 E HA 0.528 4.872 4.350 -0.010 0.000 0.278 171 E C -1.771 174.775 176.600 -0.090 0.000 0.910 171 E CA -0.371 56.025 56.400 -0.007 0.000 0.757 171 E CB 2.846 32.581 29.700 0.057 0.000 1.218 171 E HN 0.093 nan 8.360 nan 0.000 0.435 172 V N 0.511 120.322 119.914 -0.172 0.000 2.823 172 V HA 0.993 5.107 4.120 -0.010 0.000 0.312 172 V C -0.027 175.778 176.094 -0.482 0.000 1.072 172 V CA 0.007 62.102 62.300 -0.342 0.000 0.937 172 V CB 1.358 33.054 31.823 -0.211 0.000 1.013 172 V HN 0.705 nan 8.190 nan 0.000 0.430 173 G N 1.711 109.989 108.800 -0.871 0.000 3.262 173 G HA2 0.541 4.495 3.960 -0.010 0.000 0.229 173 G HA3 0.541 4.495 3.960 -0.010 0.000 0.229 173 G C 0.692 175.401 174.900 -0.318 0.000 1.280 173 G CA 0.134 44.888 45.100 -0.577 0.000 0.951 173 G HN 1.359 nan 8.290 nan 0.000 0.589 174 S N -0.774 114.860 115.700 -0.110 0.000 2.425 174 S HA -0.007 4.457 4.470 -0.010 0.000 0.225 174 S C 0.988 175.566 174.600 -0.036 0.000 1.024 174 S CA 1.630 59.795 58.200 -0.057 0.000 0.951 174 S CB 0.069 63.267 63.200 -0.005 0.000 0.796 174 S HN 0.580 nan 8.310 nan 0.000 0.498 175 D N -0.277 120.159 120.400 0.059 0.000 2.623 175 D HA 0.238 4.872 4.640 -0.010 0.000 0.252 175 D C -0.095 176.322 176.300 0.194 0.000 1.294 175 D CA -0.737 53.321 54.000 0.095 0.000 0.824 175 D CB -0.518 40.346 40.800 0.107 0.000 1.070 175 D HN 0.645 nan 8.370 nan 0.000 0.487 176 Y N -2.555 117.733 120.300 -0.020 0.000 2.702 176 Y HA 0.649 5.193 4.550 -0.010 0.000 0.336 176 Y C -2.345 173.549 175.900 -0.011 0.000 1.203 176 Y CA -1.414 56.680 58.100 -0.010 0.000 1.072 176 Y CB 0.850 39.308 38.460 -0.004 0.000 1.327 176 Y HN -0.188 nan 8.280 nan 0.000 0.456 177 V N 3.096 123.031 119.914 0.035 0.000 2.841 177 V HA 0.533 4.647 4.120 -0.010 0.000 0.310 177 V C -0.771 175.413 176.094 0.150 0.000 1.090 177 V CA -0.837 61.440 62.300 -0.038 0.000 0.930 177 V CB 2.120 33.923 31.823 -0.034 0.000 1.014 177 V HN 0.734 nan 8.190 nan 0.000 0.425 178 I N 3.880 124.527 120.570 0.127 0.000 2.378 178 I HA 0.605 4.769 4.170 -0.010 0.000 0.291 178 I C 0.145 176.303 176.117 0.069 0.000 0.992 178 I CA -0.158 61.222 61.300 0.134 0.000 1.154 178 I CB 2.149 40.250 38.000 0.168 0.000 1.315 178 I HN 0.789 nan 8.210 nan 0.000 0.448 179 T N 1.983 116.571 114.554 0.057 0.000 2.916 179 T HA 0.493 4.837 4.350 -0.010 0.000 0.292 179 T C -0.784 173.936 174.700 0.033 0.000 1.055 179 T CA -0.870 61.253 62.100 0.039 0.000 1.009 179 T CB 2.092 70.982 68.868 0.036 0.000 1.118 179 T HN 0.569 nan 8.240 nan 0.000 0.497 180 Q N 0.938 120.754 119.800 0.026 0.000 2.322 180 Q HA 0.642 4.976 4.340 -0.010 0.000 0.265 180 Q C -0.455 175.557 176.000 0.020 0.000 0.985 180 Q CA -0.925 54.891 55.803 0.022 0.000 0.849 180 Q CB 1.398 30.148 28.738 0.019 0.000 1.274 180 Q HN 1.046 nan 8.270 nan 0.000 0.449 181 A N 3.369 126.200 122.820 0.019 0.000 2.477 181 A HA 0.076 4.390 4.320 -0.010 0.000 0.246 181 A C 0.342 177.935 177.584 0.015 0.000 1.078 181 A CA -0.102 51.945 52.037 0.017 0.000 0.770 181 A CB 0.476 19.485 19.000 0.016 0.000 1.011 181 A HN 0.903 nan 8.150 nan 0.000 0.494 182 Q N 0.776 120.585 119.800 0.015 0.000 2.384 182 Q HA 0.067 4.401 4.340 -0.010 0.000 0.207 182 Q C -0.020 175.987 176.000 0.012 0.000 0.904 182 Q CA 0.535 56.346 55.803 0.013 0.000 0.933 182 Q CB 0.167 28.913 28.738 0.013 0.000 1.077 182 Q HN 0.962 nan 8.270 nan 0.000 0.522 183 N N -1.073 117.635 118.700 0.012 0.000 2.732 183 N HA 0.169 4.904 4.740 -0.010 0.000 0.259 183 N C -1.120 174.397 175.510 0.011 0.000 1.402 183 N CA -0.432 52.625 53.050 0.011 0.000 0.829 183 N CB 0.937 39.431 38.487 0.011 0.000 1.495 183 N HN -0.361 nan 8.380 nan 0.000 0.511 184 T N 0.375 114.935 114.554 0.010 0.000 2.749 184 T HA 0.726 5.070 4.350 -0.010 0.000 0.295 184 T C -0.409 174.297 174.700 0.010 0.000 0.936 184 T CA -0.112 61.994 62.100 0.010 0.000 1.060 184 T CB 0.341 69.214 68.868 0.009 0.000 0.904 184 T HN 0.771 nan 8.240 nan 0.000 0.500 185 A N 2.965 125.792 122.820 0.011 0.000 2.594 185 A HA 0.749 5.063 4.320 -0.010 0.000 0.295 185 A C -0.368 177.223 177.584 0.012 0.000 1.071 185 A CA -0.919 51.126 52.037 0.012 0.000 0.685 185 A CB 1.513 20.521 19.000 0.013 0.000 1.285 185 A HN 0.599 nan 8.150 nan 0.000 0.405 186 T N 1.982 116.543 114.554 0.012 0.000 2.771 186 T HA 0.627 4.971 4.350 -0.010 0.000 0.281 186 T C -0.049 174.659 174.700 0.014 0.000 0.982 186 T CA -0.041 62.066 62.100 0.013 0.000 0.978 186 T CB 0.344 69.220 68.868 0.013 0.000 0.930 186 T HN 0.844 nan 8.240 nan 0.000 0.447 187 I N -0.363 120.215 120.570 0.014 0.000 2.785 187 I HA 0.949 5.113 4.170 -0.010 0.000 0.302 187 I C 0.378 176.505 176.117 0.016 0.000 1.069 187 I CA -1.119 60.189 61.300 0.014 0.000 1.045 187 I CB 1.923 39.931 38.000 0.013 0.000 1.236 187 I HN 0.652 nan 8.210 nan 0.000 0.429 188 G N 3.043 111.853 108.800 0.016 0.000 2.702 188 G HA2 0.458 4.412 3.960 -0.010 0.000 0.254 188 G HA3 0.458 4.412 3.960 -0.010 0.000 0.254 188 G C -0.698 174.208 174.900 0.010 0.000 1.380 188 G CA -0.724 44.390 45.100 0.023 0.000 1.042 188 G HN 0.767 nan 8.290 nan 0.000 0.557 189 E N -0.155 120.055 120.200 0.017 0.000 2.349 189 E HA 0.309 4.653 4.350 -0.010 0.000 0.265 189 E C -0.268 176.278 176.600 -0.091 0.000 1.064 189 E CA -0.362 56.014 56.400 -0.041 0.000 0.886 189 E CB 0.848 30.567 29.700 0.031 0.000 1.036 189 E HN 0.392 nan 8.360 nan 0.000 0.413 190 R N 1.154 121.542 120.500 -0.186 0.000 3.251 190 R HA -0.161 4.173 4.340 -0.010 0.000 0.249 190 R C -0.571 175.700 176.300 -0.048 0.000 0.949 190 R CA 0.510 56.526 56.100 -0.140 0.000 0.645 190 R CB -1.125 29.054 30.300 -0.201 0.000 1.065 190 R HN 0.263 nan 8.270 nan 0.000 0.452 191 K N 1.573 121.957 120.400 -0.027 0.000 2.095 191 K HA 0.188 4.502 4.320 -0.010 0.000 0.252 191 K C 0.531 177.127 176.600 -0.006 0.000 0.977 191 K CA -0.881 55.401 56.287 -0.008 0.000 0.900 191 K CB 0.755 33.255 32.500 -0.001 0.000 1.060 191 K HN 0.226 nan 8.250 nan 0.000 0.449 192 N N 0.686 119.383 118.700 -0.006 0.000 2.444 192 N HA 0.183 4.917 4.740 -0.010 0.000 0.255 192 N C -0.502 175.002 175.510 -0.010 0.000 1.255 192 N CA 0.112 53.152 53.050 -0.017 0.000 0.933 192 N CB 0.509 38.985 38.487 -0.018 0.000 1.143 192 N HN 0.363 nan 8.380 nan 0.000 0.453 193 M N 0.453 120.039 119.600 -0.023 0.000 2.393 193 M HA 0.350 4.824 4.480 -0.010 0.000 0.299 193 M C -1.287 175.003 176.300 -0.016 0.000 1.103 193 M CA -0.646 54.650 55.300 -0.008 0.000 0.910 193 M CB 2.069 34.672 32.600 0.005 0.000 1.659 193 M HN 0.538 nan 8.290 nan 0.000 0.445 194 N N 2.122 120.828 118.700 0.011 0.000 2.314 194 N HA 0.639 5.373 4.740 -0.010 0.000 0.304 194 N C -1.364 174.170 175.510 0.041 0.000 1.073 194 N CA -0.651 52.416 53.050 0.030 0.000 0.822 194 N CB 1.951 40.465 38.487 0.045 0.000 1.280 194 N HN 0.552 nan 8.380 nan 0.000 0.489 195 L N 2.200 123.458 121.223 0.058 0.000 2.599 195 L HA 0.421 4.755 4.340 -0.010 0.000 0.241 195 L C -2.270 174.637 176.870 0.062 0.000 1.207 195 L CA -1.770 53.109 54.840 0.064 0.000 0.987 195 L CB 0.444 42.550 42.059 0.078 0.000 1.318 195 L HN 0.263 nan 8.230 nan 0.000 0.458 196 P HA -0.109 nan 4.420 nan 0.000 0.258 196 P C 0.306 177.622 177.300 0.026 0.000 1.172 196 P CA 0.860 63.979 63.100 0.032 0.000 0.762 196 P CB 0.374 32.088 31.700 0.023 0.000 0.764 197 N N -0.014 118.696 118.700 0.017 0.000 2.878 197 N HA -0.139 4.595 4.740 -0.010 0.000 0.247 197 N C -0.887 174.636 175.510 0.022 0.000 1.021 197 N CA 0.294 53.351 53.050 0.011 0.000 0.873 197 N CB -0.619 37.871 38.487 0.006 0.000 1.128 197 N HN 0.156 nan 8.380 nan 0.000 0.571 198 V N 0.997 120.936 119.914 0.040 0.000 2.495 198 V HA 0.254 4.368 4.120 -0.010 0.000 0.298 198 V C 0.322 176.459 176.094 0.072 0.000 1.031 198 V CA -0.713 61.621 62.300 0.057 0.000 0.871 198 V CB 1.738 33.606 31.823 0.075 0.000 0.988 198 V HN 0.088 nan 8.190 nan 0.000 0.432 199 K N 3.647 124.087 120.400 0.067 0.000 2.368 199 K HA 0.392 4.706 4.320 -0.010 0.000 0.282 199 K C -0.730 175.939 176.600 0.114 0.000 1.035 199 K CA -0.305 56.029 56.287 0.077 0.000 0.973 199 K CB 1.056 33.589 32.500 0.054 0.000 0.957 199 K HN 0.473 nan 8.250 nan 0.000 0.474 200 V N 5.786 125.777 119.914 0.128 0.000 2.455 200 V HA 0.017 4.132 4.120 -0.010 0.000 0.273 200 V C 0.788 176.916 176.094 0.056 0.000 1.045 200 V CA -0.072 62.234 62.300 0.011 0.000 0.976 200 V CB 1.154 32.916 31.823 -0.102 0.000 0.993 200 V HN 0.911 nan 8.190 nan 0.000 0.475 201 Q N 3.526 123.414 119.800 0.145 0.000 2.425 201 Q HA 0.222 4.556 4.340 -0.010 0.000 0.204 201 Q C 0.240 176.300 176.000 0.101 0.000 0.933 201 Q CA 0.057 55.949 55.803 0.147 0.000 0.939 201 Q CB 0.237 29.090 28.738 0.192 0.000 1.044 201 Q HN 0.631 nan 8.270 nan 0.000 0.513 202 L N 3.280 124.529 121.223 0.043 0.000 2.483 202 L HA 0.100 4.434 4.340 -0.010 0.000 0.276 202 L C -1.820 175.035 176.870 -0.024 0.000 1.213 202 L CA -1.674 53.163 54.840 -0.005 0.000 0.843 202 L CB -0.091 41.896 42.059 -0.120 0.000 1.107 202 L HN -0.028 nan 8.230 nan 0.000 0.487 203 P HA -0.023 nan 4.420 nan 0.000 0.267 203 P C 0.863 178.144 177.300 -0.031 0.000 1.209 203 P CA -0.082 62.986 63.100 -0.054 0.000 0.763 203 P CB 0.960 32.621 31.700 -0.066 0.000 0.816 204 V N 4.098 124.006 119.914 -0.010 0.000 2.392 204 V HA -0.154 3.960 4.120 -0.010 0.000 0.249 204 V C 1.381 177.503 176.094 0.047 0.000 1.059 204 V CA 1.558 63.885 62.300 0.045 0.000 1.051 204 V CB -0.368 31.498 31.823 0.072 0.000 0.658 204 V HN 0.488 nan 8.190 nan 0.000 0.455 205 I N 0.694 121.288 120.570 0.039 0.000 2.464 205 I HA 0.427 4.591 4.170 -0.010 0.000 0.277 205 I C 0.660 176.822 176.117 0.075 0.000 1.040 205 I CA -0.021 61.340 61.300 0.100 0.000 1.153 205 I CB 0.252 38.403 38.000 0.252 0.000 1.274 205 I HN 0.123 nan 8.210 nan 0.000 0.469 206 G N 3.426 112.258 108.800 0.054 0.000 2.588 206 G HA2 0.200 4.154 3.960 -0.010 0.000 0.281 206 G HA3 0.200 4.154 3.960 -0.010 0.000 0.281 206 G C 0.801 175.750 174.900 0.082 0.000 1.236 206 G CA -0.069 45.058 45.100 0.045 0.000 0.969 206 G HN 0.560 nan 8.290 nan 0.000 0.504 207 E N -0.304 119.937 120.200 0.069 0.000 2.130 207 E HA -0.209 4.135 4.350 -0.010 0.000 0.196 207 E C 2.254 178.920 176.600 0.110 0.000 0.998 207 E CA 1.879 58.328 56.400 0.083 0.000 0.806 207 E CB -0.063 29.665 29.700 0.047 0.000 0.738 207 E HN 0.536 nan 8.360 nan 0.000 0.459 208 K N 0.463 120.921 120.400 0.097 0.000 2.097 208 K HA -0.129 4.185 4.320 -0.010 0.000 0.205 208 K C 1.526 178.235 176.600 0.181 0.000 1.050 208 K CA 1.992 58.364 56.287 0.142 0.000 0.938 208 K CB -0.235 32.326 32.500 0.101 0.000 0.718 208 K HN 0.090 nan 8.250 nan 0.000 0.442 209 D N 0.769 121.244 120.400 0.125 0.000 2.149 209 D HA -0.151 4.483 4.640 -0.010 0.000 0.201 209 D C 1.700 178.054 176.300 0.091 0.000 0.972 209 D CA 1.084 55.140 54.000 0.092 0.000 0.835 209 D CB -0.081 40.762 40.800 0.071 0.000 0.966 209 D HN 0.427 nan 8.370 nan 0.000 0.476 210 K N 0.685 121.163 120.400 0.130 0.000 2.009 210 K HA -0.222 4.092 4.320 -0.010 0.000 0.210 210 K C 2.221 178.908 176.600 0.145 0.000 1.049 210 K CA 1.241 57.604 56.287 0.126 0.000 0.929 210 K CB -0.295 32.295 32.500 0.152 0.000 0.714 210 K HN 0.190 nan 8.250 nan 0.000 0.440 211 H N 0.348 119.476 119.070 0.097 0.000 2.357 211 H HA -0.172 4.378 4.556 -0.010 0.000 0.296 211 H C 1.264 176.736 175.328 0.241 0.000 1.108 211 H CA 2.094 58.229 56.048 0.146 0.000 1.273 211 H CB 0.115 29.949 29.762 0.120 0.000 1.367 211 H HN 0.392 nan 8.280 nan 0.000 0.498 212 D N 0.349 120.823 120.400 0.125 0.000 2.117 212 D HA -0.106 4.528 4.640 -0.010 0.000 0.198 212 D C 2.486 178.679 176.300 -0.179 0.000 0.982 212 D CA 0.932 54.923 54.000 -0.015 0.000 0.828 212 D CB -0.223 40.492 40.800 -0.140 0.000 0.967 212 D HN 0.466 nan 8.370 nan 0.000 0.464 213 I N 0.449 120.953 120.570 -0.110 0.000 2.163 213 I HA -0.220 3.944 4.170 -0.010 0.000 0.240 213 I C 2.431 178.513 176.117 -0.060 0.000 1.081 213 I CA 0.809 62.051 61.300 -0.097 0.000 1.353 213 I CB -0.084 37.880 38.000 -0.060 0.000 1.054 213 I HN -0.053 nan 8.210 nan 0.000 0.407 214 L N -0.076 121.134 121.223 -0.022 0.000 2.072 214 L HA -0.131 4.203 4.340 -0.010 0.000 0.205 214 L C 1.556 178.419 176.870 -0.011 0.000 1.079 214 L CA 1.682 56.517 54.840 -0.008 0.000 0.752 214 L CB -0.494 41.581 42.059 0.027 0.000 0.906 214 L HN 0.291 nan 8.230 nan 0.000 0.436 215 N N -1.916 116.779 118.700 -0.009 0.000 2.254 215 N HA 0.041 4.775 4.740 -0.010 0.000 0.190 215 N C 1.084 176.549 175.510 -0.074 0.000 1.107 215 N CA 0.107 53.158 53.050 0.002 0.000 0.869 215 N CB 0.532 39.056 38.487 0.062 0.000 0.983 215 N HN 0.148 nan 8.380 nan 0.000 0.487 216 F N -0.020 119.721 119.950 -0.349 0.000 2.532 216 F HA 0.361 4.882 4.527 -0.010 0.000 0.276 216 F C 2.225 177.877 175.800 -0.246 0.000 0.911 216 F CA 0.160 57.904 58.000 -0.426 0.000 1.196 216 F CB -0.460 38.099 39.000 -0.735 0.000 1.087 216 F HN -0.085 nan 8.300 nan 0.000 0.775 217 G N 1.728 110.542 108.800 0.024 0.000 2.529 217 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.219 217 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.219 217 G C 1.650 176.513 174.900 -0.062 0.000 1.177 217 G CA 1.723 46.821 45.100 -0.003 0.000 0.773 217 G HN 0.422 nan 8.290 nan 0.000 0.573 218 I N 1.755 122.280 120.570 -0.075 0.000 2.090 218 I HA -0.089 4.075 4.170 -0.010 0.000 0.236 218 I C 0.095 176.153 176.117 -0.099 0.000 1.064 218 I CA 1.230 62.490 61.300 -0.067 0.000 1.324 218 I CB -0.827 37.144 38.000 -0.049 0.000 1.044 218 I HN 0.196 nan 8.210 nan 0.000 0.399 219 P HA -0.079 nan 4.420 nan 0.000 0.233 219 P C 1.355 178.525 177.300 -0.217 0.000 1.167 219 P CA 1.243 64.253 63.100 -0.149 0.000 0.770 219 P CB 0.072 31.690 31.700 -0.137 0.000 0.837 220 M N -1.579 117.819 119.600 -0.335 0.000 2.428 220 M HA 0.266 4.740 4.480 -0.010 0.000 0.239 220 M C 1.114 177.297 176.300 -0.195 0.000 1.121 220 M CA 0.527 55.582 55.300 -0.407 0.000 1.019 220 M CB -0.927 31.075 32.600 -0.996 0.000 1.485 220 M HN 0.118 nan 8.290 nan 0.000 0.484 221 G N 1.096 109.820 108.800 -0.126 0.000 2.160 221 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.244 221 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.244 221 G C 0.158 175.047 174.900 -0.018 0.000 1.022 221 G CA -0.102 44.959 45.100 -0.065 0.000 0.741 221 G HN 0.481 nan 8.290 nan 0.000 0.508 222 C N -0.156 119.149 119.300 0.010 0.000 2.662 222 C HA 0.306 4.760 4.460 -0.010 0.000 0.420 222 C C 1.827 176.831 174.990 0.022 0.000 1.314 222 C CA 0.627 59.684 59.018 0.065 0.000 1.963 222 C CB 0.059 27.858 27.740 0.099 0.000 2.686 222 C HN 0.681 nan 8.230 nan 0.000 0.609 223 N N 0.047 118.763 118.700 0.026 0.000 2.414 223 N HA 0.216 4.951 4.740 -0.010 0.000 0.177 223 N C -0.625 174.687 175.510 -0.330 0.000 1.062 223 N CA 0.491 53.461 53.050 -0.134 0.000 0.890 223 N CB 0.211 38.576 38.487 -0.203 0.000 1.070 223 N HN 0.574 nan 8.380 nan 0.000 0.454 224 F N 0.549 120.560 119.950 0.103 0.000 2.563 224 F HA 0.483 5.005 4.527 -0.009 0.000 0.316 224 F C -0.572 175.241 175.800 0.022 0.000 1.076 224 F CA -1.117 56.918 58.000 0.059 0.000 0.921 224 F CB 1.672 40.709 39.000 0.061 0.000 1.209 224 F HN -0.237 nan 8.300 nan 0.000 0.462 225 I N 2.659 123.340 120.570 0.185 0.000 2.328 225 I HA 0.390 4.554 4.170 -0.010 0.000 0.287 225 I C -0.008 176.169 176.117 0.101 0.000 1.012 225 I CA -0.849 60.504 61.300 0.089 0.000 1.195 225 I CB 0.827 38.841 38.000 0.024 0.000 1.350 225 I HN 0.640 nan 8.210 nan 0.000 0.464 226 A N 5.954 128.821 122.820 0.079 0.000 2.310 226 A HA 0.702 5.016 4.320 -0.010 0.000 0.300 226 A C 0.414 178.026 177.584 0.046 0.000 1.269 226 A CA -0.465 51.606 52.037 0.057 0.000 0.909 226 A CB 0.238 19.264 19.000 0.044 0.000 1.144 226 A HN 0.802 nan 8.150 nan 0.000 0.540 227 A N 3.480 126.329 122.820 0.050 0.000 2.260 227 A HA 0.575 4.889 4.320 -0.010 0.000 0.312 227 A C 0.611 178.237 177.584 0.070 0.000 1.321 227 A CA -0.318 51.752 52.037 0.055 0.000 0.928 227 A CB -0.073 18.961 19.000 0.058 0.000 1.158 227 A HN 0.789 nan 8.150 nan 0.000 0.542 228 S N 1.274 117.023 115.700 0.083 0.000 2.560 228 S HA 0.293 4.757 4.470 -0.010 0.000 0.284 228 S C 0.175 174.896 174.600 0.202 0.000 1.327 228 S CA 0.281 58.555 58.200 0.124 0.000 1.055 228 S CB -0.366 62.898 63.200 0.108 0.000 0.868 228 S HN 1.145 nan 8.310 nan 0.000 0.506 229 F N 1.604 121.552 119.950 -0.003 0.000 3.040 229 F HA -0.191 4.330 4.527 -0.010 0.000 0.298 229 F C -0.134 175.661 175.800 -0.008 0.000 0.948 229 F CA -0.111 57.880 58.000 -0.014 0.000 1.022 229 F CB -1.349 37.630 39.000 -0.035 0.000 1.023 229 F HN 0.316 nan 8.300 nan 0.000 0.742 230 V N 2.256 122.159 119.914 -0.018 0.000 2.555 230 V HA 0.044 4.158 4.120 -0.010 0.000 0.286 230 V C 1.041 177.074 176.094 -0.101 0.000 1.044 230 V CA 0.651 62.940 62.300 -0.019 0.000 1.026 230 V CB 1.616 33.442 31.823 0.005 0.000 0.981 230 V HN 0.504 nan 8.190 nan 0.000 0.480 231 Q N 2.470 122.232 119.800 -0.064 0.000 2.214 231 Q HA 0.243 4.577 4.340 -0.010 0.000 0.229 231 Q C 0.276 176.252 176.000 -0.040 0.000 0.835 231 Q CA 0.155 55.907 55.803 -0.085 0.000 0.953 231 Q CB 1.298 29.997 28.738 -0.064 0.000 1.131 231 Q HN 0.882 nan 8.270 nan 0.000 0.501 232 S N -2.186 113.501 115.700 -0.022 0.000 2.587 232 S HA 0.600 5.064 4.470 -0.010 0.000 0.269 232 S C 0.266 174.858 174.600 -0.013 0.000 1.154 232 S CA -0.354 57.837 58.200 -0.016 0.000 0.824 232 S CB 1.077 64.270 63.200 -0.011 0.000 1.118 232 S HN 0.015 nan 8.310 nan 0.000 0.462 233 A N 0.893 123.702 122.820 -0.020 0.000 1.972 233 A HA -0.038 4.276 4.320 -0.010 0.000 0.219 233 A C 1.598 179.184 177.584 0.003 0.000 1.169 233 A CA 1.934 53.959 52.037 -0.020 0.000 0.635 233 A CB -1.151 17.829 19.000 -0.033 0.000 0.810 233 A HN 0.847 nan 8.150 nan 0.000 0.446 234 D N 0.595 121.001 120.400 0.010 0.000 2.133 234 D HA -0.164 4.470 4.640 -0.010 0.000 0.195 234 D C 1.310 177.648 176.300 0.064 0.000 0.997 234 D CA 1.545 55.563 54.000 0.030 0.000 0.840 234 D CB -0.388 40.420 40.800 0.014 0.000 0.947 234 D HN 0.414 nan 8.370 nan 0.000 0.452 235 D N 0.065 120.493 120.400 0.046 0.000 2.104 235 D HA -0.112 4.522 4.640 -0.010 0.000 0.194 235 D C 2.336 178.703 176.300 0.112 0.000 0.994 235 D CA 0.607 54.653 54.000 0.076 0.000 0.830 235 D CB -0.275 40.553 40.800 0.046 0.000 0.959 235 D HN 0.125 nan 8.370 nan 0.000 0.452 236 V N 1.003 120.953 119.914 0.060 0.000 2.307 236 V HA -0.191 3.923 4.120 -0.010 0.000 0.245 236 V C 2.487 178.606 176.094 0.041 0.000 1.045 236 V CA 1.421 63.745 62.300 0.040 0.000 1.024 236 V CB -0.459 31.366 31.823 0.003 0.000 0.651 236 V HN 0.103 nan 8.190 nan 0.000 0.449 237 R N -1.101 119.425 120.500 0.044 0.000 2.105 237 R HA -0.205 4.129 4.340 -0.010 0.000 0.239 237 R C 2.329 178.665 176.300 0.060 0.000 1.135 237 R CA 2.045 58.167 56.100 0.037 0.000 0.967 237 R CB -0.511 29.810 30.300 0.035 0.000 0.861 237 R HN 0.640 nan 8.270 nan 0.000 0.442 238 Y N 1.400 121.695 120.300 -0.009 0.000 2.145 238 Y HA -0.180 4.364 4.550 -0.010 0.000 0.286 238 Y C 1.961 177.858 175.900 -0.005 0.000 1.145 238 Y CA 1.463 59.560 58.100 -0.004 0.000 1.148 238 Y CB -0.196 38.266 38.460 0.002 0.000 0.981 238 Y HN -0.085 nan 8.280 nan 0.000 0.507 239 I N -0.212 120.363 120.570 0.009 0.000 2.179 239 I HA -0.312 3.852 4.170 -0.010 0.000 0.242 239 I C 2.552 178.597 176.117 -0.119 0.000 1.088 239 I CA 1.682 62.941 61.300 -0.068 0.000 1.357 239 I CB -0.440 37.574 38.000 0.022 0.000 1.051 239 I HN 0.073 nan 8.210 nan 0.000 0.409 240 R N 1.417 121.871 120.500 -0.077 0.000 2.083 240 R HA -0.144 4.191 4.340 -0.010 0.000 0.237 240 R C 2.259 178.493 176.300 -0.111 0.000 1.137 240 R CA 1.878 57.929 56.100 -0.081 0.000 0.951 240 R CB -1.038 29.229 30.300 -0.055 0.000 0.851 240 R HN 0.403 nan 8.270 nan 0.000 0.434 241 G N 0.228 108.946 108.800 -0.137 0.000 2.418 241 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.217 241 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.217 241 G C 1.267 176.046 174.900 -0.201 0.000 1.158 241 G CA 0.740 45.749 45.100 -0.152 0.000 0.771 241 G HN 0.294 nan 8.290 nan 0.000 0.545 242 L N 0.343 121.380 121.223 -0.311 0.000 2.017 242 L HA 0.064 4.398 4.340 -0.010 0.000 0.208 242 L C 2.857 179.631 176.870 -0.159 0.000 1.073 242 L CA 1.314 55.980 54.840 -0.290 0.000 0.745 242 L CB -0.510 41.316 42.059 -0.389 0.000 0.894 242 L HN 0.204 nan 8.230 nan 0.000 0.432 243 L N -1.157 119.985 121.223 -0.134 0.000 1.994 243 L HA 0.009 4.343 4.340 -0.010 0.000 0.208 243 L C 1.530 178.346 176.870 -0.089 0.000 1.071 243 L CA 0.886 55.668 54.840 -0.096 0.000 0.745 243 L CB -1.139 40.869 42.059 -0.085 0.000 0.892 243 L HN 0.543 nan 8.230 nan 0.000 0.431 244 G N -0.820 107.923 108.800 -0.095 0.000 2.697 244 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.240 244 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.240 244 G C -1.844 173.003 174.900 -0.089 0.000 1.346 244 G CA -0.116 44.932 45.100 -0.085 0.000 0.887 244 G HN 0.173 nan 8.290 nan 0.000 0.569 245 P HA -0.103 nan 4.420 nan 0.000 0.218 245 P C 1.717 178.955 177.300 -0.103 0.000 1.148 245 P CA 1.618 64.661 63.100 -0.094 0.000 0.822 245 P CB -0.081 31.578 31.700 -0.068 0.000 0.784 246 R N -0.620 119.837 120.500 -0.072 0.000 2.115 246 R HA 0.029 4.363 4.340 -0.010 0.000 0.230 246 R C 2.112 178.379 176.300 -0.056 0.000 1.111 246 R CA 1.362 57.431 56.100 -0.053 0.000 0.976 246 R CB -0.673 29.607 30.300 -0.035 0.000 0.870 246 R HN 0.222 nan 8.270 nan 0.000 0.445 247 G N 0.892 109.648 108.800 -0.075 0.000 3.523 247 G HA2 -0.034 3.920 3.960 -0.010 0.000 0.270 247 G HA3 -0.034 3.920 3.960 -0.010 0.000 0.270 247 G C 1.045 175.886 174.900 -0.098 0.000 1.134 247 G CA -0.505 44.554 45.100 -0.067 0.000 0.825 247 G HN 0.275 nan 8.290 nan 0.000 0.534 248 R N -0.764 119.629 120.500 -0.179 0.000 2.189 248 R HA -0.008 4.326 4.340 -0.010 0.000 0.218 248 R C 1.012 177.174 176.300 -0.230 0.000 1.074 248 R CA 1.005 56.961 56.100 -0.240 0.000 0.991 248 R CB -0.492 29.614 30.300 -0.323 0.000 0.883 248 R HN 0.444 nan 8.270 nan 0.000 0.457 249 H N 0.117 119.183 119.070 -0.007 0.000 2.533 249 H HA 0.321 4.871 4.556 -0.010 0.000 0.271 249 H C -0.093 175.288 175.328 0.089 0.000 1.000 249 H CA -0.202 55.875 56.048 0.048 0.000 1.149 249 H CB 0.237 29.998 29.762 -0.002 0.000 1.375 249 H HN 0.094 nan 8.280 nan 0.000 0.582 250 I N 1.713 122.317 120.570 0.057 0.000 2.404 250 I HA 0.264 4.428 4.170 -0.010 0.000 0.293 250 I C -0.173 175.865 176.117 -0.133 0.000 0.992 250 I CA -1.022 60.267 61.300 -0.018 0.000 1.149 250 I CB 1.314 39.301 38.000 -0.023 0.000 1.315 250 I HN 0.058 nan 8.210 nan 0.000 0.446 251 R N 6.127 126.472 120.500 -0.259 0.000 2.486 251 R HA 0.618 4.952 4.340 -0.010 0.000 0.286 251 R C -0.677 175.641 176.300 0.030 0.000 0.999 251 R CA -0.822 55.160 56.100 -0.197 0.000 0.993 251 R CB 1.477 31.573 30.300 -0.340 0.000 1.084 251 R HN 0.544 nan 8.270 nan 0.000 0.487 252 I N 3.574 124.166 120.570 0.037 0.000 2.339 252 I HA 0.366 4.530 4.170 -0.010 0.000 0.290 252 I C 0.269 176.434 176.117 0.080 0.000 0.994 252 I CA -0.292 61.043 61.300 0.058 0.000 1.191 252 I CB 1.062 39.071 38.000 0.014 0.000 1.343 252 I HN 0.290 nan 8.210 nan 0.000 0.458 253 I N 8.347 128.975 120.570 0.096 0.000 2.460 253 I HA 0.301 4.465 4.170 -0.010 0.000 0.277 253 I C -2.390 173.754 176.117 0.045 0.000 1.057 253 I CA -1.869 59.469 61.300 0.063 0.000 1.179 253 I CB 1.034 39.057 38.000 0.040 0.000 1.329 253 I HN 0.192 nan 8.210 nan 0.000 0.478 254 P HA 0.071 nan 4.420 nan 0.000 0.268 254 P C -0.859 176.466 177.300 0.043 0.000 1.205 254 P CA -0.043 63.079 63.100 0.037 0.000 0.771 254 P CB 0.526 32.240 31.700 0.023 0.000 0.858 255 K N 3.088 123.512 120.400 0.040 0.000 2.213 255 K HA 0.409 4.723 4.320 -0.010 0.000 0.270 255 K C -0.312 176.292 176.600 0.008 0.000 1.002 255 K CA -0.572 55.736 56.287 0.035 0.000 0.868 255 K CB 0.926 33.455 32.500 0.047 0.000 1.093 255 K HN 0.337 nan 8.250 nan 0.000 0.454 256 I N 3.747 124.321 120.570 0.006 0.000 2.304 256 I HA 0.110 4.274 4.170 -0.010 0.000 0.291 256 I C 0.602 176.672 176.117 -0.078 0.000 1.018 256 I CA 0.273 61.552 61.300 -0.035 0.000 1.260 256 I CB 0.811 38.817 38.000 0.010 0.000 1.390 256 I HN 0.821 nan 8.210 nan 0.000 0.475 257 E N 4.074 124.175 120.200 -0.165 0.000 2.633 257 E HA 0.067 4.411 4.350 -0.010 0.000 0.222 257 E C -0.076 176.410 176.600 -0.189 0.000 0.899 257 E CA -0.111 56.207 56.400 -0.137 0.000 1.292 257 E CB 0.839 30.514 29.700 -0.042 0.000 1.257 257 E HN 0.738 nan 8.360 nan 0.000 0.626 258 N N -0.931 117.586 118.700 -0.305 0.000 3.157 258 N HA 0.103 4.837 4.740 -0.010 0.000 0.291 258 N C 0.715 176.124 175.510 -0.169 0.000 1.515 258 N CA -0.596 52.315 53.050 -0.232 0.000 0.807 258 N CB 0.998 39.288 38.487 -0.330 0.000 1.672 258 N HN -0.233 nan 8.380 nan 0.000 0.592 259 V N 0.672 120.521 119.914 -0.110 0.000 2.287 259 V HA -0.191 3.924 4.120 -0.010 0.000 0.248 259 V C 2.241 178.288 176.094 -0.079 0.000 1.053 259 V CA 1.939 64.192 62.300 -0.078 0.000 1.027 259 V CB -0.708 31.087 31.823 -0.046 0.000 0.646 259 V HN 0.630 nan 8.190 nan 0.000 0.447 260 E N 0.466 120.610 120.200 -0.094 0.000 2.097 260 E HA -0.203 4.141 4.350 -0.010 0.000 0.196 260 E C 2.314 178.868 176.600 -0.078 0.000 1.000 260 E CA 1.641 57.994 56.400 -0.078 0.000 0.804 260 E CB -0.706 28.945 29.700 -0.083 0.000 0.740 260 E HN 0.644 nan 8.360 nan 0.000 0.454 261 G N 0.613 109.338 108.800 -0.126 0.000 2.403 261 G HA2 -0.174 3.780 3.960 -0.010 0.000 0.216 261 G HA3 -0.174 3.780 3.960 -0.010 0.000 0.216 261 G C 1.562 176.470 174.900 0.014 0.000 1.154 261 G CA 0.199 45.255 45.100 -0.074 0.000 0.784 261 G HN 0.112 nan 8.290 nan 0.000 0.538 262 L N 0.704 121.906 121.223 -0.035 0.000 1.994 262 L HA 0.007 4.341 4.340 -0.010 0.000 0.208 262 L C 3.148 180.033 176.870 0.026 0.000 1.071 262 L CA 0.913 55.735 54.840 -0.030 0.000 0.745 262 L CB -1.082 40.926 42.059 -0.085 0.000 0.892 262 L HN 0.097 nan 8.230 nan 0.000 0.431 263 V N 0.206 120.120 119.914 0.001 0.000 2.392 263 V HA -0.248 3.866 4.120 -0.010 0.000 0.249 263 V C 1.697 177.811 176.094 0.033 0.000 1.059 263 V CA 1.567 63.873 62.300 0.009 0.000 1.051 263 V CB -0.529 31.289 31.823 -0.009 0.000 0.658 263 V HN 0.530 nan 8.190 nan 0.000 0.455 264 N N -0.913 117.809 118.700 0.035 0.000 2.268 264 N HA 0.054 4.788 4.740 -0.010 0.000 0.204 264 N C 1.328 176.865 175.510 0.045 0.000 1.124 264 N CA 0.091 53.157 53.050 0.025 0.000 0.838 264 N CB 0.180 38.666 38.487 -0.003 0.000 0.994 264 N HN 0.490 nan 8.380 nan 0.000 0.489 265 F N 2.589 122.510 119.950 -0.048 0.000 2.120 265 F HA -0.207 4.315 4.527 -0.008 0.000 0.300 265 F C 1.616 177.394 175.800 -0.036 0.000 1.095 265 F CA 1.610 59.582 58.000 -0.046 0.000 1.249 265 F CB 0.079 39.050 39.000 -0.050 0.000 0.995 265 F HN -0.069 nan 8.300 nan 0.000 0.480 266 D N 0.211 120.536 120.400 -0.126 0.000 2.117 266 D HA -0.171 4.463 4.640 -0.010 0.000 0.197 266 D C 2.243 178.416 176.300 -0.213 0.000 0.987 266 D CA 1.490 55.368 54.000 -0.204 0.000 0.829 266 D CB -0.442 40.331 40.800 -0.044 0.000 0.961 266 D HN 0.485 nan 8.370 nan 0.000 0.460 267 E N -0.029 120.090 120.200 -0.134 0.000 2.072 267 E HA -0.103 4.241 4.350 -0.010 0.000 0.191 267 E C 2.348 178.866 176.600 -0.138 0.000 0.985 267 E CA 0.359 56.695 56.400 -0.108 0.000 0.801 267 E CB -0.009 29.654 29.700 -0.061 0.000 0.750 267 E HN 0.287 nan 8.360 nan 0.000 0.452 268 I N 0.748 121.215 120.570 -0.171 0.000 2.179 268 I HA -0.278 3.886 4.170 -0.010 0.000 0.242 268 I C 2.492 178.465 176.117 -0.240 0.000 1.088 268 I CA 0.619 61.818 61.300 -0.168 0.000 1.357 268 I CB -0.153 37.770 38.000 -0.129 0.000 1.051 268 I HN 0.151 nan 8.210 nan 0.000 0.409 269 L N 1.090 122.045 121.223 -0.446 0.000 2.083 269 L HA -0.133 4.201 4.340 -0.010 0.000 0.209 269 L C 2.506 179.232 176.870 -0.239 0.000 1.083 269 L CA 2.052 56.630 54.840 -0.438 0.000 0.752 269 L CB -0.765 40.841 42.059 -0.755 0.000 0.899 269 L HN 0.191 nan 8.230 nan 0.000 0.433 270 A N -0.936 121.762 122.820 -0.203 0.000 1.933 270 A HA -0.159 4.155 4.320 -0.010 0.000 0.218 270 A C 2.138 179.666 177.584 -0.093 0.000 1.175 270 A CA 1.719 53.681 52.037 -0.124 0.000 0.628 270 A CB -0.458 18.481 19.000 -0.102 0.000 0.814 270 A HN 0.548 nan 8.150 nan 0.000 0.444 271 E N -0.013 120.132 120.200 -0.093 0.000 2.170 271 E HA 0.180 4.524 4.350 -0.010 0.000 0.191 271 E C 1.186 177.751 176.600 -0.059 0.000 0.981 271 E CA 0.678 57.040 56.400 -0.064 0.000 0.830 271 E CB -0.495 29.174 29.700 -0.051 0.000 0.775 271 E HN 0.564 nan 8.360 nan 0.000 0.470 272 A N 1.541 124.317 122.820 -0.074 0.000 2.346 272 A HA 0.075 4.389 4.320 -0.010 0.000 0.252 272 A C 0.620 178.182 177.584 -0.037 0.000 1.089 272 A CA -0.103 51.904 52.037 -0.050 0.000 0.797 272 A CB 0.352 19.317 19.000 -0.059 0.000 1.047 272 A HN -0.082 nan 8.150 nan 0.000 0.494 273 D N -0.365 120.030 120.400 -0.009 0.000 2.367 273 D HA 0.304 4.938 4.640 -0.010 0.000 0.207 273 D C 0.708 177.028 176.300 0.033 0.000 1.034 273 D CA 1.450 55.453 54.000 0.005 0.000 0.861 273 D CB 0.701 41.504 40.800 0.004 0.000 0.943 273 D HN 0.768 nan 8.370 nan 0.000 0.515 274 G N 0.074 108.892 108.800 0.029 0.000 2.451 274 G HA2 0.438 4.392 3.960 -0.010 0.000 0.292 274 G HA3 0.438 4.392 3.960 -0.010 0.000 0.292 274 G C -1.883 173.033 174.900 0.027 0.000 1.427 274 G CA -0.575 44.542 45.100 0.029 0.000 0.792 274 G HN -0.086 nan 8.290 nan 0.000 0.498 275 I N 0.535 121.128 120.570 0.039 0.000 2.647 275 I HA 0.523 4.687 4.170 -0.010 0.000 0.295 275 I C -0.473 175.671 176.117 0.045 0.000 1.078 275 I CA -0.708 60.636 61.300 0.073 0.000 1.048 275 I CB 2.054 40.162 38.000 0.179 0.000 1.239 275 I HN 0.633 nan 8.210 nan 0.000 0.421 276 M N 6.623 126.248 119.600 0.042 0.000 2.167 276 M HA 0.548 5.022 4.480 -0.010 0.000 0.333 276 M C -1.298 175.016 176.300 0.025 0.000 1.030 276 M CA -0.542 54.772 55.300 0.022 0.000 0.963 276 M CB 1.344 33.951 32.600 0.012 0.000 1.589 276 M HN 0.368 nan 8.290 nan 0.000 0.431 277 I N 4.641 125.216 120.570 0.009 0.000 2.312 277 I HA 0.346 4.510 4.170 -0.010 0.000 0.291 277 I C 0.224 176.338 176.117 -0.005 0.000 1.031 277 I CA -0.498 60.795 61.300 -0.012 0.000 1.293 277 I CB 1.366 39.345 38.000 -0.035 0.000 1.403 277 I HN 0.760 nan 8.210 nan 0.000 0.484 278 A N 6.405 129.223 122.820 -0.004 0.000 2.736 278 A HA 0.419 4.733 4.320 -0.010 0.000 0.335 278 A C 1.121 178.706 177.584 0.002 0.000 1.446 278 A CA -0.582 51.460 52.037 0.009 0.000 1.028 278 A CB -0.083 18.932 19.000 0.025 0.000 1.154 278 A HN 0.808 nan 8.150 nan 0.000 0.507 279 R N 1.460 121.962 120.500 0.002 0.000 2.083 279 R HA -0.116 4.218 4.340 -0.010 0.000 0.237 279 R C 2.308 178.614 176.300 0.010 0.000 1.137 279 R CA 2.049 58.150 56.100 0.001 0.000 0.951 279 R CB -0.348 29.957 30.300 0.008 0.000 0.851 279 R HN 0.665 nan 8.270 nan 0.000 0.434 280 G N 0.731 109.542 108.800 0.019 0.000 2.422 280 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.218 280 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.218 280 G C 0.890 175.807 174.900 0.027 0.000 1.146 280 G CA 1.113 46.227 45.100 0.024 0.000 0.769 280 G HN 0.284 nan 8.290 nan 0.000 0.547 281 D N 0.402 120.821 120.400 0.032 0.000 2.123 281 D HA -0.020 4.614 4.640 -0.010 0.000 0.200 281 D C 2.648 178.966 176.300 0.029 0.000 0.976 281 D CA 0.356 54.384 54.000 0.046 0.000 0.831 281 D CB 0.007 40.849 40.800 0.071 0.000 0.974 281 D HN 0.275 nan 8.370 nan 0.000 0.469 282 L N 1.135 122.361 121.223 0.004 0.000 2.079 282 L HA -0.123 4.211 4.340 -0.010 0.000 0.210 282 L C 2.640 179.505 176.870 -0.008 0.000 1.081 282 L CA 1.357 56.186 54.840 -0.019 0.000 0.752 282 L CB -0.667 41.367 42.059 -0.042 0.000 0.896 282 L HN 0.080 nan 8.230 nan 0.000 0.433 283 G N -0.740 108.063 108.800 0.004 0.000 2.498 283 G HA2 -0.210 3.745 3.960 -0.010 0.000 0.219 283 G HA3 -0.210 3.745 3.960 -0.010 0.000 0.219 283 G C 1.441 176.350 174.900 0.016 0.000 1.119 283 G CA 0.374 45.480 45.100 0.011 0.000 0.766 283 G HN 0.194 nan 8.290 nan 0.000 0.552 284 M N 0.087 119.699 119.600 0.021 0.000 2.495 284 M HA 0.226 4.700 4.480 -0.010 0.000 0.237 284 M C 1.315 177.632 176.300 0.028 0.000 1.131 284 M CA 0.527 55.844 55.300 0.028 0.000 1.032 284 M CB 0.244 32.867 32.600 0.038 0.000 1.513 284 M HN 0.147 nan 8.290 nan 0.000 0.488 285 E N 0.462 120.672 120.200 0.017 0.000 2.441 285 E HA 0.326 4.670 4.350 -0.010 0.000 0.212 285 E C 0.797 177.394 176.600 -0.005 0.000 0.840 285 E CA 0.341 56.747 56.400 0.011 0.000 1.143 285 E CB 1.489 31.190 29.700 0.001 0.000 1.153 285 E HN 0.503 nan 8.360 nan 0.000 0.539 286 I N -1.362 119.200 120.570 -0.013 0.000 3.042 286 I HA 0.589 4.753 4.170 -0.010 0.000 0.310 286 I C -2.796 173.313 176.117 -0.012 0.000 1.117 286 I CA -2.882 58.405 61.300 -0.022 0.000 1.003 286 I CB 2.060 40.032 38.000 -0.045 0.000 1.228 286 I HN -0.349 nan 8.210 nan 0.000 0.443 287 P HA 0.186 nan 4.420 nan 0.000 0.268 287 P C -2.109 175.197 177.300 0.010 0.000 1.205 287 P CA -1.062 62.039 63.100 0.001 0.000 0.771 287 P CB -0.023 31.678 31.700 0.000 0.000 0.858 288 P HA -0.207 nan 4.420 nan 0.000 0.216 288 P C 0.993 178.350 177.300 0.096 0.000 1.150 288 P CA 1.577 64.706 63.100 0.048 0.000 0.837 288 P CB -0.074 31.652 31.700 0.045 0.000 0.786 289 E N 0.684 120.949 120.200 0.107 0.000 2.512 289 E HA -0.087 4.257 4.350 -0.010 0.000 0.195 289 E C 1.202 177.879 176.600 0.127 0.000 1.083 289 E CA 0.604 57.135 56.400 0.218 0.000 0.873 289 E CB -0.263 29.542 29.700 0.176 0.000 0.897 289 E HN 0.287 nan 8.360 nan 0.000 0.514 290 K N 0.139 120.519 120.400 -0.033 0.000 2.391 290 K HA 0.148 4.462 4.320 -0.010 0.000 0.197 290 K C 1.823 178.259 176.600 -0.273 0.000 1.087 290 K CA 0.267 56.423 56.287 -0.218 0.000 1.012 290 K CB 0.817 33.235 32.500 -0.137 0.000 0.925 290 K HN -0.067 nan 8.250 nan 0.000 0.547 291 V N 1.932 121.777 119.914 -0.115 0.000 2.427 291 V HA -0.239 3.875 4.120 -0.010 0.000 0.248 291 V C 2.059 178.103 176.094 -0.083 0.000 1.051 291 V CA 1.733 63.985 62.300 -0.081 0.000 1.048 291 V CB -0.673 31.149 31.823 -0.001 0.000 0.666 291 V HN 0.323 nan 8.190 nan 0.000 0.456 292 F N 0.113 120.037 119.950 -0.044 0.000 2.216 292 F HA -0.075 4.450 4.527 -0.004 0.000 0.300 292 F C 1.891 177.660 175.800 -0.053 0.000 1.085 292 F CA 1.376 59.350 58.000 -0.044 0.000 1.326 292 F CB -0.965 38.014 39.000 -0.034 0.000 1.027 292 F HN 0.068 nan 8.300 nan 0.000 0.497 293 L N 0.792 121.462 121.223 -0.921 0.000 2.044 293 L HA -0.049 4.285 4.340 -0.010 0.000 0.205 293 L C 3.017 179.695 176.870 -0.319 0.000 1.075 293 L CA 1.144 55.607 54.840 -0.629 0.000 0.747 293 L CB -1.103 40.537 42.059 -0.698 0.000 0.903 293 L HN 0.320 nan 8.230 nan 0.000 0.435 294 A N -0.608 122.036 122.820 -0.294 0.000 1.902 294 A HA -0.291 4.024 4.320 -0.010 0.000 0.217 294 A C 2.260 179.703 177.584 -0.236 0.000 1.181 294 A CA 1.924 53.810 52.037 -0.250 0.000 0.623 294 A CB -0.597 18.269 19.000 -0.223 0.000 0.818 294 A HN 0.508 nan 8.150 nan 0.000 0.443 295 Q N -0.240 119.462 119.800 -0.163 0.000 2.050 295 Q HA -0.220 4.114 4.340 -0.010 0.000 0.202 295 Q C 2.024 177.965 176.000 -0.098 0.000 0.980 295 Q CA 1.944 57.678 55.803 -0.114 0.000 0.840 295 Q CB -0.146 28.568 28.738 -0.041 0.000 0.898 295 Q HN 0.681 nan 8.270 nan 0.000 0.424 296 K N 0.072 120.431 120.400 -0.069 0.000 2.026 296 K HA -0.162 4.152 4.320 -0.010 0.000 0.208 296 K C 2.229 178.784 176.600 -0.076 0.000 1.048 296 K CA 1.590 57.851 56.287 -0.043 0.000 0.929 296 K CB -0.260 32.239 32.500 -0.003 0.000 0.713 296 K HN 0.308 nan 8.250 nan 0.000 0.439 297 M N 0.616 120.143 119.600 -0.122 0.000 2.082 297 M HA -0.222 4.253 4.480 -0.010 0.000 0.258 297 M C 1.989 178.191 176.300 -0.163 0.000 1.069 297 M CA 1.822 57.043 55.300 -0.131 0.000 1.102 297 M CB -0.183 32.315 32.600 -0.170 0.000 1.336 297 M HN 0.251 nan 8.290 nan 0.000 0.404 298 M N -0.485 118.935 119.600 -0.301 0.000 2.156 298 M HA -0.160 4.314 4.480 -0.010 0.000 0.264 298 M C 2.098 178.358 176.300 -0.067 0.000 1.067 298 M CA 1.272 56.312 55.300 -0.433 0.000 1.131 298 M CB -0.368 31.811 32.600 -0.700 0.000 1.368 298 M HN 0.259 nan 8.290 nan 0.000 0.416 299 I N 0.268 120.804 120.570 -0.058 0.000 2.127 299 I HA -0.286 3.878 4.170 -0.010 0.000 0.241 299 I C 2.721 178.851 176.117 0.021 0.000 1.075 299 I CA 1.421 62.722 61.300 0.001 0.000 1.334 299 I CB -0.624 37.371 38.000 -0.009 0.000 1.040 299 I HN 0.252 nan 8.210 nan 0.000 0.405 300 A N 0.764 123.587 122.820 0.004 0.000 1.908 300 A HA -0.243 4.071 4.320 -0.010 0.000 0.218 300 A C 2.316 179.920 177.584 0.033 0.000 1.181 300 A CA 1.786 53.829 52.037 0.009 0.000 0.627 300 A CB -0.498 18.500 19.000 -0.004 0.000 0.818 300 A HN 0.356 nan 8.150 nan 0.000 0.445 301 K N -0.919 119.528 120.400 0.080 0.000 2.097 301 K HA -0.119 4.195 4.320 -0.010 0.000 0.205 301 K C 2.084 178.750 176.600 0.110 0.000 1.050 301 K CA 1.357 57.723 56.287 0.132 0.000 0.938 301 K CB -0.434 32.248 32.500 0.303 0.000 0.718 301 K HN 0.574 nan 8.250 nan 0.000 0.442 302 C N 1.096 120.479 119.300 0.138 0.000 2.446 302 C HA -0.062 4.392 4.460 -0.010 0.000 0.277 302 C C 2.266 177.274 174.990 0.030 0.000 1.275 302 C CA 0.663 59.733 59.018 0.086 0.000 1.727 302 C CB -1.218 26.588 27.740 0.110 0.000 2.010 302 C HN 0.540 nan 8.230 nan 0.000 0.486 303 N N 0.633 119.345 118.700 0.020 0.000 2.069 303 N HA -0.151 4.583 4.740 -0.010 0.000 0.191 303 N C 1.586 177.065 175.510 -0.052 0.000 1.031 303 N CA 1.294 54.335 53.050 -0.015 0.000 0.852 303 N CB -0.178 38.299 38.487 -0.017 0.000 1.018 303 N HN 0.286 nan 8.380 nan 0.000 0.423 304 V N 0.747 120.638 119.914 -0.039 0.000 2.469 304 V HA -0.136 3.978 4.120 -0.010 0.000 0.251 304 V C 1.705 177.761 176.094 -0.062 0.000 1.064 304 V CA 1.305 63.569 62.300 -0.059 0.000 1.066 304 V CB -0.049 31.758 31.823 -0.027 0.000 0.667 304 V HN 0.185 nan 8.190 nan 0.000 0.461 305 V N -0.358 119.533 119.914 -0.039 0.000 3.621 305 V HA 0.407 4.521 4.120 -0.010 0.000 0.285 305 V C 1.596 177.672 176.094 -0.030 0.000 1.346 305 V CA 0.854 63.134 62.300 -0.034 0.000 1.104 305 V CB -0.083 31.721 31.823 -0.031 0.000 0.913 305 V HN 0.673 nan 8.190 nan 0.000 0.432 306 G N 1.263 110.041 108.800 -0.036 0.000 2.160 306 G HA2 -0.286 3.669 3.960 -0.010 0.000 0.251 306 G HA3 -0.286 3.669 3.960 -0.010 0.000 0.251 306 G C 0.100 175.004 174.900 0.006 0.000 1.008 306 G CA 0.251 45.338 45.100 -0.021 0.000 0.724 306 G HN 0.506 nan 8.290 nan 0.000 0.514 307 K N 1.315 121.720 120.400 0.007 0.000 2.183 307 K HA 0.417 4.731 4.320 -0.010 0.000 0.274 307 K C -2.182 174.435 176.600 0.029 0.000 1.009 307 K CA -1.883 54.415 56.287 0.018 0.000 0.888 307 K CB 1.854 34.355 32.500 0.002 0.000 1.078 307 K HN 0.068 nan 8.250 nan 0.000 0.459 308 P HA -0.022 nan 4.420 nan 0.000 0.268 308 P C -0.727 176.586 177.300 0.021 0.000 1.205 308 P CA -0.207 62.910 63.100 0.029 0.000 0.771 308 P CB 0.940 32.656 31.700 0.027 0.000 0.858 309 V N 4.841 124.767 119.914 0.021 0.000 2.656 309 V HA 0.489 4.604 4.120 -0.010 0.000 0.307 309 V C -0.511 175.586 176.094 0.005 0.000 1.051 309 V CA -1.087 61.227 62.300 0.024 0.000 0.893 309 V CB 1.478 33.328 31.823 0.045 0.000 0.999 309 V HN 0.305 nan 8.190 nan 0.000 0.426 310 I N 5.326 125.894 120.570 -0.004 0.000 2.362 310 I HA 0.398 4.563 4.170 -0.010 0.000 0.289 310 I C 0.038 176.156 176.117 0.002 0.000 0.994 310 I CA -0.350 60.944 61.300 -0.010 0.000 1.158 310 I CB 2.044 40.022 38.000 -0.035 0.000 1.315 310 I HN 0.488 nan 8.210 nan 0.000 0.451 311 T N 5.670 120.228 114.554 0.007 0.000 2.771 311 T HA 0.673 5.018 4.350 -0.010 0.000 0.291 311 T C -0.021 174.686 174.700 0.011 0.000 0.954 311 T CA -0.436 61.669 62.100 0.007 0.000 1.045 311 T CB 1.206 70.079 68.868 0.009 0.000 0.917 311 T HN 0.723 nan 8.240 nan 0.000 0.484 312 A N 3.038 125.864 122.820 0.011 0.000 2.515 312 A HA 0.968 5.282 4.320 -0.010 0.000 0.296 312 A C 0.201 177.797 177.584 0.020 0.000 1.094 312 A CA -0.440 51.607 52.037 0.017 0.000 0.718 312 A CB 1.112 20.123 19.000 0.019 0.000 1.307 312 A HN 1.705 nan 8.150 nan 0.000 0.408 313 T N -1.015 113.554 114.554 0.025 0.000 0.541 313 T HA -0.149 4.195 4.350 -0.010 0.000 0.774 313 T C 0.002 174.716 174.700 0.023 0.000 0.992 313 T CA 1.010 63.127 62.100 0.028 0.000 4.077 313 T CB -1.679 67.207 68.868 0.030 0.000 2.303 313 T HN 2.302 nan 8.240 nan 0.000 0.398 314 Q N 1.196 121.010 119.800 0.024 0.000 2.435 314 Q HA -0.246 4.088 4.340 -0.010 0.000 0.312 314 Q C 0.987 176.996 176.000 0.015 0.000 1.333 314 Q CA 1.308 57.123 55.803 0.020 0.000 0.883 314 Q CB -1.054 27.695 28.738 0.019 0.000 1.170 314 Q HN 0.719 nan 8.270 nan 0.000 0.443 315 M N -0.773 118.836 119.600 0.016 0.000 2.508 315 M HA 0.116 4.590 4.480 -0.010 0.000 0.238 315 M C 1.226 177.529 176.300 0.005 0.000 1.210 315 M CA 1.178 56.484 55.300 0.010 0.000 1.231 315 M CB 0.022 32.629 32.600 0.013 0.000 1.201 315 M HN 0.308 nan 8.290 nan 0.000 0.491 316 L N 0.906 122.134 121.223 0.008 0.000 3.083 316 L HA 0.204 4.538 4.340 -0.010 0.000 0.286 316 L C 1.021 177.900 176.870 0.015 0.000 1.307 316 L CA -0.298 54.544 54.840 0.003 0.000 0.897 316 L CB 0.423 42.479 42.059 -0.005 0.000 1.306 316 L HN 0.232 nan 8.230 nan 0.000 0.569 317 E N 0.354 120.565 120.200 0.018 0.000 2.333 317 E HA -0.152 4.192 4.350 -0.010 0.000 0.198 317 E C 2.060 178.678 176.600 0.029 0.000 1.007 317 E CA 1.307 57.723 56.400 0.026 0.000 0.845 317 E CB 0.247 29.962 29.700 0.024 0.000 0.766 317 E HN 0.605 nan 8.360 nan 0.000 0.507 318 S N 0.229 115.942 115.700 0.021 0.000 2.453 318 S HA -0.032 4.432 4.470 -0.010 0.000 0.231 318 S C 1.905 176.529 174.600 0.041 0.000 1.005 318 S CA 0.370 58.584 58.200 0.023 0.000 0.949 318 S CB -0.203 63.001 63.200 0.007 0.000 0.774 318 S HN 0.162 nan 8.310 nan 0.000 0.510 319 M N 0.619 120.245 119.600 0.043 0.000 2.659 319 M HA 0.235 4.709 4.480 -0.010 0.000 0.243 319 M C 1.429 177.831 176.300 0.170 0.000 1.111 319 M CA 0.426 55.773 55.300 0.079 0.000 1.070 319 M CB -0.575 32.048 32.600 0.039 0.000 1.525 319 M HN 0.329 nan 8.290 nan 0.000 0.517 320 I N 0.684 121.324 120.570 0.117 0.000 2.335 320 I HA -0.303 3.861 4.170 -0.010 0.000 0.251 320 I C 1.942 178.138 176.117 0.132 0.000 1.129 320 I CA 1.603 62.964 61.300 0.103 0.000 1.402 320 I CB -0.099 37.935 38.000 0.056 0.000 1.069 320 I HN 0.307 nan 8.210 nan 0.000 0.424 321 K N -0.984 119.517 120.400 0.168 0.000 2.464 321 K HA 0.189 4.503 4.320 -0.010 0.000 0.206 321 K C -0.139 176.664 176.600 0.338 0.000 1.186 321 K CA -0.094 56.311 56.287 0.198 0.000 0.990 321 K CB 0.566 33.127 32.500 0.101 0.000 1.003 321 K HN 0.111 nan 8.250 nan 0.000 0.562 322 N N 1.037 119.875 118.700 0.230 0.000 2.314 322 N HA 0.197 4.931 4.740 -0.010 0.000 0.304 322 N C -2.388 172.930 175.510 -0.321 0.000 1.073 322 N CA -2.104 50.956 53.050 0.018 0.000 0.822 322 N CB 1.616 40.087 38.487 -0.025 0.000 1.280 322 N HN -0.239 nan 8.380 nan 0.000 0.489 323 P HA 0.079 nan 4.420 nan 0.000 0.245 323 P C -0.149 176.893 177.300 -0.430 0.000 1.212 323 P CA 0.494 63.003 63.100 -0.985 0.000 0.774 323 P CB 0.629 31.770 31.700 -0.931 0.000 0.999 324 R N -0.130 120.209 120.500 -0.270 0.000 2.725 324 R HA 0.568 4.902 4.340 -0.010 0.000 0.277 324 R C -2.771 173.462 176.300 -0.113 0.000 0.987 324 R CA -1.711 54.287 56.100 -0.170 0.000 0.901 324 R CB 1.290 31.506 30.300 -0.140 0.000 1.207 324 R HN 0.049 nan 8.270 nan 0.000 0.463 325 P HA 0.278 nan 4.420 nan 0.000 0.279 325 P C -0.258 177.011 177.300 -0.052 0.000 1.276 325 P CA -0.339 62.724 63.100 -0.061 0.000 0.801 325 P CB 0.474 32.139 31.700 -0.059 0.000 1.127 326 T N -2.631 111.900 114.554 -0.038 0.000 2.849 326 T HA 0.195 4.539 4.350 -0.010 0.000 0.284 326 T C 1.406 176.085 174.700 -0.035 0.000 1.004 326 T CA -0.656 61.424 62.100 -0.033 0.000 1.021 326 T CB 0.677 69.531 68.868 -0.024 0.000 1.013 326 T HN 0.285 nan 8.240 nan 0.000 0.527 327 R N 0.867 121.348 120.500 -0.033 0.000 2.113 327 R HA -0.184 4.150 4.340 -0.010 0.000 0.244 327 R C 2.410 178.691 176.300 -0.031 0.000 1.142 327 R CA 2.171 58.251 56.100 -0.032 0.000 0.953 327 R CB -1.403 28.880 30.300 -0.029 0.000 0.860 327 R HN 0.887 nan 8.270 nan 0.000 0.438 328 A N 0.605 123.408 122.820 -0.028 0.000 1.930 328 A HA -0.138 4.177 4.320 -0.010 0.000 0.217 328 A C 2.068 179.637 177.584 -0.025 0.000 1.175 328 A CA 1.419 53.440 52.037 -0.027 0.000 0.627 328 A CB -0.336 18.650 19.000 -0.024 0.000 0.815 328 A HN 0.499 nan 8.150 nan 0.000 0.443 329 E N -0.195 119.991 120.200 -0.023 0.000 2.031 329 E HA -0.133 4.211 4.350 -0.010 0.000 0.193 329 E C 2.342 178.927 176.600 -0.025 0.000 0.994 329 E CA 1.070 57.457 56.400 -0.021 0.000 0.800 329 E CB -0.294 29.394 29.700 -0.020 0.000 0.752 329 E HN 0.603 nan 8.360 nan 0.000 0.447 330 A N 1.296 124.097 122.820 -0.033 0.000 1.933 330 A HA -0.127 4.188 4.320 -0.010 0.000 0.218 330 A C 2.355 179.921 177.584 -0.031 0.000 1.175 330 A CA 1.703 53.718 52.037 -0.037 0.000 0.628 330 A CB -0.612 18.361 19.000 -0.045 0.000 0.814 330 A HN 0.303 nan 8.150 nan 0.000 0.444 331 A N -0.189 122.613 122.820 -0.030 0.000 1.930 331 A HA -0.157 4.157 4.320 -0.010 0.000 0.217 331 A C 1.801 179.369 177.584 -0.026 0.000 1.175 331 A CA 2.059 54.078 52.037 -0.030 0.000 0.627 331 A CB -0.648 18.331 19.000 -0.034 0.000 0.815 331 A HN 0.579 nan 8.150 nan 0.000 0.443 332 D N -0.555 119.831 120.400 -0.023 0.000 2.084 332 D HA -0.132 4.502 4.640 -0.010 0.000 0.194 332 D C 1.831 178.125 176.300 -0.009 0.000 0.990 332 D CA 1.690 55.681 54.000 -0.015 0.000 0.826 332 D CB -0.095 40.699 40.800 -0.010 0.000 0.971 332 D HN 0.110 nan 8.370 nan 0.000 0.453 333 V N 0.882 120.789 119.914 -0.011 0.000 2.287 333 V HA -0.285 3.829 4.120 -0.010 0.000 0.248 333 V C 2.577 178.667 176.094 -0.006 0.000 1.053 333 V CA 1.984 64.280 62.300 -0.007 0.000 1.027 333 V CB -1.081 30.734 31.823 -0.014 0.000 0.646 333 V HN 0.382 nan 8.190 nan 0.000 0.447 334 A N 0.281 123.093 122.820 -0.013 0.000 1.892 334 A HA -0.278 4.036 4.320 -0.010 0.000 0.218 334 A C 2.052 179.629 177.584 -0.013 0.000 1.188 334 A CA 2.275 54.304 52.037 -0.013 0.000 0.631 334 A CB -0.712 18.275 19.000 -0.021 0.000 0.822 334 A HN 0.616 nan 8.150 nan 0.000 0.447 335 N N -0.041 118.650 118.700 -0.014 0.000 2.331 335 N HA -0.019 4.715 4.740 -0.010 0.000 0.180 335 N C 1.809 177.318 175.510 -0.001 0.000 1.019 335 N CA 1.186 54.229 53.050 -0.012 0.000 0.881 335 N CB -0.372 38.104 38.487 -0.017 0.000 0.972 335 N HN 0.501 nan 8.380 nan 0.000 0.435 336 A N 0.658 123.480 122.820 0.003 0.000 1.930 336 A HA -0.043 4.271 4.320 -0.010 0.000 0.217 336 A C 2.470 180.061 177.584 0.011 0.000 1.175 336 A CA 0.978 53.020 52.037 0.009 0.000 0.627 336 A CB -0.577 18.429 19.000 0.011 0.000 0.815 336 A HN 0.073 nan 8.150 nan 0.000 0.443 337 V N 0.143 120.064 119.914 0.012 0.000 2.261 337 V HA -0.254 3.860 4.120 -0.010 0.000 0.246 337 V C 2.543 178.637 176.094 0.001 0.000 1.047 337 V CA 1.988 64.299 62.300 0.018 0.000 1.015 337 V CB -0.840 30.998 31.823 0.026 0.000 0.642 337 V HN 0.565 nan 8.190 nan 0.000 0.446 338 L N -0.110 121.106 121.223 -0.012 0.000 2.131 338 L HA -0.197 4.137 4.340 -0.010 0.000 0.210 338 L C 2.248 179.107 176.870 -0.019 0.000 1.092 338 L CA 1.368 56.192 54.840 -0.027 0.000 0.759 338 L CB -0.702 41.338 42.059 -0.032 0.000 0.903 338 L HN 0.335 nan 8.230 nan 0.000 0.435 339 D N 0.089 120.486 120.400 -0.006 0.000 2.218 339 D HA -0.064 4.570 4.640 -0.010 0.000 0.204 339 D C 1.587 177.887 176.300 -0.001 0.000 0.976 339 D CA 1.405 55.405 54.000 -0.000 0.000 0.853 339 D CB 0.100 40.904 40.800 0.006 0.000 0.939 339 D HN 0.419 nan 8.370 nan 0.000 0.481 340 G N -0.111 108.691 108.800 0.003 0.000 2.155 340 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.135 340 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.135 340 G C 0.388 175.301 174.900 0.021 0.000 1.023 340 G CA 0.119 45.225 45.100 0.010 0.000 0.688 340 G HN 0.325 nan 8.290 nan 0.000 0.499 341 T N -0.280 114.288 114.554 0.023 0.000 2.940 341 T HA 0.350 4.694 4.350 -0.010 0.000 0.309 341 T C 1.516 176.240 174.700 0.040 0.000 1.056 341 T CA 1.141 63.258 62.100 0.028 0.000 1.137 341 T CB 0.433 69.315 68.868 0.024 0.000 0.976 341 T HN 0.237 nan 8.240 nan 0.000 0.547 342 D N 1.389 121.812 120.400 0.037 0.000 2.149 342 D HA 0.126 4.760 4.640 -0.010 0.000 0.206 342 D C 0.252 176.581 176.300 0.048 0.000 0.967 342 D CA 0.768 54.794 54.000 0.044 0.000 0.848 342 D CB 0.298 41.119 40.800 0.034 0.000 0.998 342 D HN 0.421 nan 8.370 nan 0.000 0.474 343 C N 0.380 119.699 119.300 0.032 0.000 2.634 343 C HA 0.688 5.142 4.460 -0.010 0.000 0.313 343 C C -0.371 174.638 174.990 0.032 0.000 1.198 343 C CA -1.138 57.900 59.018 0.032 0.000 1.605 343 C CB 1.450 29.188 27.740 -0.003 0.000 2.196 343 C HN 0.133 nan 8.230 nan 0.000 0.486 344 V N 1.147 121.087 119.914 0.043 0.000 2.628 344 V HA 0.735 4.849 4.120 -0.010 0.000 0.306 344 V C -0.594 175.519 176.094 0.032 0.000 1.045 344 V CA -0.638 61.682 62.300 0.034 0.000 0.905 344 V CB 1.664 33.509 31.823 0.036 0.000 0.997 344 V HN 0.968 nan 8.190 nan 0.000 0.436 345 M N 4.628 124.244 119.600 0.025 0.000 2.311 345 M HA 0.649 5.123 4.480 -0.010 0.000 0.325 345 M C -1.646 174.673 176.300 0.033 0.000 1.061 345 M CA -0.653 54.664 55.300 0.028 0.000 0.957 345 M CB 1.747 34.360 32.600 0.022 0.000 1.646 345 M HN 0.756 nan 8.290 nan 0.000 0.434 346 L N 3.082 124.329 121.223 0.040 0.000 2.322 346 L HA 0.514 4.849 4.340 -0.010 0.000 0.279 346 L C 0.164 177.064 176.870 0.050 0.000 1.036 346 L CA -0.280 54.586 54.840 0.043 0.000 0.807 346 L CB 1.850 43.936 42.059 0.045 0.000 1.226 346 L HN 0.814 nan 8.230 nan 0.000 0.433 347 S N 0.991 116.722 115.700 0.050 0.000 3.200 347 S HA 0.165 4.629 4.470 -0.010 0.000 0.173 347 S C 1.543 176.178 174.600 0.059 0.000 0.768 347 S CA 0.328 58.562 58.200 0.058 0.000 1.018 347 S CB -0.240 62.993 63.200 0.056 0.000 0.769 347 S HN 0.853 nan 8.310 nan 0.000 0.736 348 G N 1.101 109.933 108.800 0.053 0.000 2.471 348 G HA2 -0.123 3.831 3.960 -0.010 0.000 0.219 348 G HA3 -0.123 3.831 3.960 -0.010 0.000 0.219 348 G C 0.989 175.915 174.900 0.044 0.000 1.125 348 G CA 0.830 45.958 45.100 0.046 0.000 0.775 348 G HN 0.499 nan 8.290 nan 0.000 0.548 349 E N 0.352 120.582 120.200 0.049 0.000 2.085 349 E HA -0.125 4.219 4.350 -0.010 0.000 0.194 349 E C 2.816 179.452 176.600 0.060 0.000 0.994 349 E CA 1.956 58.391 56.400 0.057 0.000 0.801 349 E CB -0.274 29.459 29.700 0.055 0.000 0.743 349 E HN 0.590 nan 8.360 nan 0.000 0.453 350 T N -2.192 112.397 114.554 0.058 0.000 3.033 350 T HA 0.285 4.629 4.350 -0.010 0.000 0.248 350 T C 2.080 176.815 174.700 0.057 0.000 1.040 350 T CA 0.399 62.535 62.100 0.061 0.000 1.133 350 T CB -0.157 68.751 68.868 0.066 0.000 0.895 350 T HN 0.147 nan 8.240 nan 0.000 0.465 351 A N 2.602 125.456 122.820 0.057 0.000 1.898 351 A HA 0.050 4.364 4.320 -0.010 0.000 0.216 351 A C 1.843 179.446 177.584 0.030 0.000 1.181 351 A CA 1.614 53.683 52.037 0.054 0.000 0.620 351 A CB -0.577 18.460 19.000 0.061 0.000 0.819 351 A HN 0.632 nan 8.150 nan 0.000 0.442 352 N N -1.967 116.743 118.700 0.018 0.000 2.116 352 N HA 0.282 5.017 4.740 -0.010 0.000 0.230 352 N C 0.400 175.901 175.510 -0.015 0.000 1.326 352 N CA 0.316 53.362 53.050 -0.006 0.000 0.867 352 N CB 1.014 39.491 38.487 -0.015 0.000 1.174 352 N HN 0.410 nan 8.380 nan 0.000 0.506 353 G N -0.028 108.771 108.800 -0.002 0.000 2.504 353 G HA2 0.102 4.056 3.960 -0.010 0.000 0.288 353 G HA3 0.102 4.056 3.960 -0.010 0.000 0.288 353 G C 0.371 175.217 174.900 -0.090 0.000 1.182 353 G CA -0.288 44.805 45.100 -0.012 0.000 0.894 353 G HN 0.113 nan 8.290 nan 0.000 0.521 354 E N -0.395 119.686 120.200 -0.199 0.000 2.358 354 E HA 0.004 4.348 4.350 -0.010 0.000 0.195 354 E C -0.169 175.945 176.600 -0.810 0.000 1.010 354 E CA 0.633 56.703 56.400 -0.550 0.000 0.856 354 E CB 0.024 29.244 29.700 -0.800 0.000 0.795 354 E HN 0.411 nan 8.360 nan 0.000 0.504 355 F N -0.341 119.615 119.950 0.009 0.000 2.577 355 F HA 0.242 4.763 4.527 -0.009 0.000 0.342 355 F C -1.845 173.962 175.800 0.011 0.000 1.479 355 F CA -1.865 56.139 58.000 0.008 0.000 1.110 355 F CB 1.121 40.120 39.000 -0.002 0.000 1.306 355 F HN -0.076 nan 8.300 nan 0.000 0.554 356 P HA -0.151 nan 4.420 nan 0.000 0.216 356 P C 1.688 179.046 177.300 0.096 0.000 1.150 356 P CA 1.312 64.466 63.100 0.090 0.000 0.837 356 P CB 0.486 32.224 31.700 0.062 0.000 0.786 357 V N 0.067 120.043 119.914 0.103 0.000 2.323 357 V HA -0.165 3.949 4.120 -0.010 0.000 0.244 357 V C 2.708 178.855 176.094 0.088 0.000 1.041 357 V CA 1.367 63.724 62.300 0.096 0.000 1.025 357 V CB -1.081 30.799 31.823 0.096 0.000 0.656 357 V HN -0.040 nan 8.190 nan 0.000 0.451 358 I N 0.416 121.048 120.570 0.104 0.000 2.361 358 I HA -0.224 3.940 4.170 -0.010 0.000 0.251 358 I C 2.477 178.589 176.117 -0.008 0.000 1.133 358 I CA 1.665 62.991 61.300 0.043 0.000 1.413 358 I CB -0.456 37.573 38.000 0.047 0.000 1.073 358 I HN 0.341 nan 8.210 nan 0.000 0.424 359 T N 0.042 114.622 114.554 0.043 0.000 2.777 359 T HA -0.103 4.241 4.350 -0.010 0.000 0.266 359 T C 1.981 176.674 174.700 -0.012 0.000 1.040 359 T CA 1.208 63.316 62.100 0.014 0.000 1.141 359 T CB -0.244 68.659 68.868 0.058 0.000 0.868 359 T HN 0.126 nan 8.240 nan 0.000 0.444 360 V N 1.598 121.523 119.914 0.019 0.000 2.358 360 V HA -0.156 3.958 4.120 -0.010 0.000 0.246 360 V C 2.464 178.547 176.094 -0.020 0.000 1.047 360 V CA 1.548 63.863 62.300 0.025 0.000 1.035 360 V CB -0.659 31.209 31.823 0.075 0.000 0.658 360 V HN 0.522 nan 8.190 nan 0.000 0.452 361 E N 0.273 120.440 120.200 -0.054 0.000 2.058 361 E HA -0.200 4.144 4.350 -0.010 0.000 0.194 361 E C 2.328 178.632 176.600 -0.493 0.000 0.997 361 E CA 1.943 58.182 56.400 -0.268 0.000 0.801 361 E CB -0.340 29.217 29.700 -0.238 0.000 0.746 361 E HN 0.601 nan 8.360 nan 0.000 0.450 362 T N 1.147 115.514 114.554 -0.312 0.000 2.708 362 T HA -0.214 4.130 4.350 -0.010 0.000 0.266 362 T C 1.816 176.378 174.700 -0.230 0.000 1.037 362 T CA 1.492 63.422 62.100 -0.284 0.000 1.146 362 T CB -0.213 68.546 68.868 -0.181 0.000 0.865 362 T HN 0.072 nan 8.240 nan 0.000 0.435 363 M N 2.010 121.515 119.600 -0.158 0.000 2.080 363 M HA -0.002 4.472 4.480 -0.010 0.000 0.260 363 M C 2.338 178.530 176.300 -0.179 0.000 1.068 363 M CA 1.676 56.906 55.300 -0.117 0.000 1.109 363 M CB -0.895 31.671 32.600 -0.056 0.000 1.342 363 M HN 0.220 nan 8.290 nan 0.000 0.405 364 A N -0.563 122.109 122.820 -0.247 0.000 1.902 364 A HA -0.190 4.124 4.320 -0.010 0.000 0.217 364 A C 2.328 179.745 177.584 -0.279 0.000 1.181 364 A CA 2.025 53.803 52.037 -0.431 0.000 0.623 364 A CB -0.725 18.205 19.000 -0.118 0.000 0.818 364 A HN 0.579 nan 8.150 nan 0.000 0.443 365 R N -0.406 119.882 120.500 -0.352 0.000 2.081 365 R HA -0.036 4.298 4.340 -0.010 0.000 0.235 365 R C 1.909 178.165 176.300 -0.074 0.000 1.131 365 R CA 1.655 57.574 56.100 -0.302 0.000 0.960 365 R CB -0.394 29.547 30.300 -0.599 0.000 0.856 365 R HN 0.580 nan 8.270 nan 0.000 0.436 366 I N -0.378 120.127 120.570 -0.108 0.000 2.252 366 I HA -0.353 3.812 4.170 -0.010 0.000 0.245 366 I C 2.321 178.439 176.117 0.003 0.000 1.102 366 I CA 0.912 62.184 61.300 -0.046 0.000 1.385 366 I CB -0.256 37.707 38.000 -0.061 0.000 1.064 366 I HN 0.321 nan 8.210 nan 0.000 0.414 367 C N -0.077 119.220 119.300 -0.005 0.000 2.413 367 C HA -0.250 4.204 4.460 -0.010 0.000 0.276 367 C C 2.817 177.888 174.990 0.136 0.000 1.236 367 C CA 0.889 59.941 59.018 0.056 0.000 1.735 367 C CB -1.048 26.721 27.740 0.050 0.000 2.031 367 C HN 0.532 nan 8.230 nan 0.000 0.474 368 Y N 1.937 122.282 120.300 0.075 0.000 2.165 368 Y HA -0.184 4.360 4.550 -0.009 0.000 0.286 368 Y C 2.494 178.450 175.900 0.095 0.000 1.155 368 Y CA 1.837 60.024 58.100 0.146 0.000 1.164 368 Y CB -0.247 38.341 38.460 0.213 0.000 0.978 368 Y HN 0.322 nan 8.280 nan 0.000 0.513 369 E N 0.235 120.494 120.200 0.099 0.000 2.072 369 E HA -0.191 4.154 4.350 -0.010 0.000 0.191 369 E C 2.407 178.971 176.600 -0.061 0.000 0.985 369 E CA 1.122 57.524 56.400 0.004 0.000 0.801 369 E CB -0.670 29.055 29.700 0.041 0.000 0.750 369 E HN 0.583 nan 8.360 nan 0.000 0.452 370 A N 1.308 124.108 122.820 -0.033 0.000 1.930 370 A HA -0.174 4.140 4.320 -0.010 0.000 0.217 370 A C 1.913 179.458 177.584 -0.066 0.000 1.175 370 A CA 1.312 53.325 52.037 -0.039 0.000 0.627 370 A CB -0.392 18.599 19.000 -0.015 0.000 0.815 370 A HN 0.177 nan 8.150 nan 0.000 0.443 371 E N -0.940 119.218 120.200 -0.069 0.000 2.418 371 E HA -0.052 4.292 4.350 -0.010 0.000 0.197 371 E C 1.597 178.121 176.600 -0.127 0.000 1.026 371 E CA 0.847 57.205 56.400 -0.069 0.000 0.862 371 E CB -0.140 29.574 29.700 0.023 0.000 0.799 371 E HN 0.519 nan 8.360 nan 0.000 0.518 372 T N -0.189 114.251 114.554 -0.190 0.000 2.867 372 T HA -0.128 4.216 4.350 -0.010 0.000 0.268 372 T C 1.725 176.363 174.700 -0.103 0.000 1.057 372 T CA 0.781 62.783 62.100 -0.164 0.000 1.136 372 T CB -0.116 68.645 68.868 -0.178 0.000 0.874 372 T HN 0.349 nan 8.240 nan 0.000 0.466 373 C N 1.389 120.627 119.300 -0.104 0.000 2.500 373 C HA 0.252 4.706 4.460 -0.010 0.000 0.273 373 C C 1.143 176.053 174.990 -0.134 0.000 1.428 373 C CA -0.797 58.165 59.018 -0.093 0.000 1.766 373 C CB -0.898 26.797 27.740 -0.075 0.000 1.817 373 C HN 0.219 nan 8.230 nan 0.000 0.543 374 V N 2.664 122.453 119.914 -0.209 0.000 2.479 374 V HA 0.077 4.191 4.120 -0.010 0.000 0.281 374 V C -0.036 175.801 176.094 -0.429 0.000 1.031 374 V CA 0.611 62.685 62.300 -0.376 0.000 1.038 374 V CB 0.504 31.975 31.823 -0.588 0.000 0.981 374 V HN 0.326 nan 8.190 nan 0.000 0.478 375 D N 4.276 124.500 120.400 -0.294 0.000 2.456 375 D HA 0.228 4.862 4.640 -0.010 0.000 0.219 375 D C 0.462 176.678 176.300 -0.139 0.000 1.126 375 D CA -0.186 53.720 54.000 -0.156 0.000 0.890 375 D CB 0.578 41.341 40.800 -0.062 0.000 1.025 375 D HN 0.464 nan 8.370 nan 0.000 0.511 376 Y N 3.108 123.431 120.300 0.040 0.000 2.163 376 Y HA -0.021 4.525 4.550 -0.008 0.000 0.288 376 Y C -0.611 175.344 175.900 0.092 0.000 1.136 376 Y CA 0.923 59.059 58.100 0.060 0.000 1.147 376 Y CB -1.401 37.084 38.460 0.041 0.000 0.987 376 Y HN 0.448 nan 8.280 nan 0.000 0.509 377 P HA -0.200 nan 4.420 nan 0.000 0.215 377 P C 1.395 178.810 177.300 0.193 0.000 1.153 377 P CA 2.304 65.512 63.100 0.181 0.000 0.853 377 P CB -0.131 31.640 31.700 0.118 0.000 0.788 378 A N -1.288 121.606 122.820 0.123 0.000 1.969 378 A HA -0.133 4.181 4.320 -0.010 0.000 0.218 378 A C 2.091 179.731 177.584 0.094 0.000 1.169 378 A CA 1.197 53.286 52.037 0.088 0.000 0.635 378 A CB -1.465 17.558 19.000 0.038 0.000 0.810 378 A HN 0.097 nan 8.150 nan 0.000 0.445 379 L N -1.908 119.383 121.223 0.114 0.000 2.072 379 L HA -0.050 4.284 4.340 -0.010 0.000 0.205 379 L C 2.311 179.292 176.870 0.185 0.000 1.079 379 L CA 1.868 56.776 54.840 0.112 0.000 0.752 379 L CB -0.916 41.201 42.059 0.096 0.000 0.906 379 L HN 0.589 nan 8.230 nan 0.000 0.436 380 Y N 0.473 120.865 120.300 0.154 0.000 2.165 380 Y HA -0.316 4.228 4.550 -0.010 0.000 0.286 380 Y C 2.672 178.683 175.900 0.186 0.000 1.155 380 Y CA 2.874 61.106 58.100 0.221 0.000 1.164 380 Y CB -0.416 38.150 38.460 0.178 0.000 0.978 380 Y HN 0.105 nan 8.280 nan 0.000 0.513 381 R N 0.693 121.243 120.500 0.082 0.000 2.075 381 R HA 0.027 4.361 4.340 -0.010 0.000 0.232 381 R C 2.442 178.716 176.300 -0.042 0.000 1.126 381 R CA 1.630 57.712 56.100 -0.031 0.000 0.963 381 R CB -1.908 28.436 30.300 0.073 0.000 0.858 381 R HN 0.625 nan 8.270 nan 0.000 0.435 382 A N 0.153 122.974 122.820 0.002 0.000 1.902 382 A HA -0.084 4.230 4.320 -0.010 0.000 0.217 382 A C 2.380 179.947 177.584 -0.028 0.000 1.181 382 A CA 2.107 54.139 52.037 -0.007 0.000 0.623 382 A CB -0.376 18.627 19.000 0.004 0.000 0.818 382 A HN 0.534 nan 8.150 nan 0.000 0.443 383 M N -0.546 119.034 119.600 -0.035 0.000 2.200 383 M HA -0.076 4.398 4.480 -0.010 0.000 0.265 383 M C 2.090 178.384 176.300 -0.009 0.000 1.066 383 M CA 1.494 56.749 55.300 -0.076 0.000 1.127 383 M CB -0.933 31.549 32.600 -0.198 0.000 1.379 383 M HN 0.476 nan 8.290 nan 0.000 0.420 384 C N -0.307 118.985 119.300 -0.014 0.000 2.413 384 C HA -0.134 4.320 4.460 -0.010 0.000 0.276 384 C C 2.638 177.612 174.990 -0.025 0.000 1.248 384 C CA 0.882 59.879 59.018 -0.035 0.000 1.742 384 C CB -1.393 26.203 27.740 -0.239 0.000 2.017 384 C HN 0.569 nan 8.230 nan 0.000 0.481 385 L N 0.737 121.938 121.223 -0.036 0.000 2.156 385 L HA -0.073 4.261 4.340 -0.010 0.000 0.208 385 L C 2.801 179.663 176.870 -0.014 0.000 1.095 385 L CA 1.274 56.101 54.840 -0.021 0.000 0.770 385 L CB -0.615 41.433 42.059 -0.019 0.000 0.914 385 L HN 0.327 nan 8.230 nan 0.000 0.439 386 A N 0.255 123.063 122.820 -0.020 0.000 1.873 386 A HA 0.071 4.385 4.320 -0.010 0.000 0.215 386 A C 1.318 178.892 177.584 -0.016 0.000 1.186 386 A CA 1.229 53.252 52.037 -0.022 0.000 0.616 386 A CB -1.058 17.918 19.000 -0.039 0.000 0.823 386 A HN 0.135 nan 8.150 nan 0.000 0.442 387 V N 1.944 121.852 119.914 -0.010 0.000 2.470 387 V HA 0.434 4.548 4.120 -0.010 0.000 0.276 387 V C -1.383 174.719 176.094 0.013 0.000 1.040 387 V CA -1.817 60.487 62.300 0.006 0.000 1.008 387 V CB -0.268 31.576 31.823 0.035 0.000 0.990 387 V HN 0.343 nan 8.190 nan 0.000 0.477 391 I N -0.764 119.816 120.570 0.018 0.000 2.498 391 I HA 0.805 4.969 4.170 -0.010 0.000 0.301 391 I C 0.635 176.766 176.117 0.023 0.000 0.984 391 I CA -0.592 60.724 61.300 0.027 0.000 1.204 391 I CB 2.086 40.112 38.000 0.042 0.000 1.362 391 I HN 0.251 nan 8.210 nan 0.000 0.471 392 S N 2.871 118.587 115.700 0.027 0.000 2.593 392 S HA 0.160 4.624 4.470 -0.010 0.000 0.269 392 S C 1.021 175.633 174.600 0.020 0.000 1.334 392 S CA 0.007 58.219 58.200 0.021 0.000 1.015 392 S CB 1.138 64.350 63.200 0.021 0.000 0.912 392 S HN 0.793 nan 8.310 nan 0.000 0.541 393 T N 1.956 116.517 114.554 0.012 0.000 2.665 393 T HA -0.198 4.146 4.350 -0.010 0.000 0.268 393 T C 1.951 176.658 174.700 0.012 0.000 1.035 393 T CA 2.246 64.351 62.100 0.008 0.000 1.151 393 T CB -0.552 68.317 68.868 0.002 0.000 0.862 393 T HN 0.735 nan 8.240 nan 0.000 0.438 394 Q N 0.229 120.038 119.800 0.015 0.000 2.084 394 Q HA -0.137 4.197 4.340 -0.010 0.000 0.202 394 Q C 2.372 178.398 176.000 0.043 0.000 0.978 394 Q CA 1.437 57.253 55.803 0.021 0.000 0.844 394 Q CB -0.143 28.606 28.738 0.019 0.000 0.898 394 Q HN 0.611 nan 8.270 nan 0.000 0.426 395 E N 0.577 120.812 120.200 0.058 0.000 2.072 395 E HA -0.135 4.209 4.350 -0.010 0.000 0.190 395 E C 1.944 178.574 176.600 0.051 0.000 0.982 395 E CA 0.851 57.310 56.400 0.100 0.000 0.803 395 E CB -0.054 29.722 29.700 0.127 0.000 0.755 395 E HN 0.336 nan 8.360 nan 0.000 0.453 396 A N 0.370 123.205 122.820 0.024 0.000 1.933 396 A HA -0.145 4.169 4.320 -0.010 0.000 0.218 396 A C 2.357 179.931 177.584 -0.017 0.000 1.175 396 A CA 1.490 53.524 52.037 -0.005 0.000 0.628 396 A CB -0.589 18.413 19.000 0.003 0.000 0.814 396 A HN 0.232 nan 8.150 nan 0.000 0.444 397 V N -0.318 119.594 119.914 -0.002 0.000 2.453 397 V HA -0.186 3.928 4.120 -0.010 0.000 0.247 397 V C 3.022 179.111 176.094 -0.007 0.000 1.048 397 V CA 1.690 63.989 62.300 -0.003 0.000 1.049 397 V CB -1.188 30.639 31.823 0.007 0.000 0.672 397 V HN 0.610 nan 8.190 nan 0.000 0.457 398 A N 0.070 122.894 122.820 0.006 0.000 1.883 398 A HA -0.237 4.078 4.320 -0.010 0.000 0.217 398 A C 2.397 179.928 177.584 -0.089 0.000 1.186 398 A CA 1.862 53.909 52.037 0.016 0.000 0.624 398 A CB -0.507 18.560 19.000 0.111 0.000 0.822 398 A HN 0.478 nan 8.150 nan 0.000 0.444 399 R N -0.694 119.671 120.500 -0.225 0.000 2.080 399 R HA -0.152 4.182 4.340 -0.010 0.000 0.236 399 R C 2.536 178.785 176.300 -0.084 0.000 1.137 399 R CA 1.393 57.300 56.100 -0.323 0.000 0.943 399 R CB -0.574 29.541 30.300 -0.308 0.000 0.846 399 R HN 0.523 nan 8.270 nan 0.000 0.431 400 A N 1.141 123.926 122.820 -0.058 0.000 1.940 400 A HA -0.162 4.153 4.320 -0.010 0.000 0.219 400 A C 2.361 179.909 177.584 -0.060 0.000 1.176 400 A CA 1.846 53.860 52.037 -0.039 0.000 0.631 400 A CB -0.618 18.368 19.000 -0.023 0.000 0.814 400 A HN 0.448 nan 8.150 nan 0.000 0.446 401 A N -0.701 122.088 122.820 -0.053 0.000 1.898 401 A HA 0.035 4.349 4.320 -0.010 0.000 0.216 401 A C 2.230 179.766 177.584 -0.080 0.000 1.181 401 A CA 1.732 53.741 52.037 -0.047 0.000 0.620 401 A CB -0.829 18.161 19.000 -0.017 0.000 0.819 401 A HN 0.382 nan 8.150 nan 0.000 0.442 402 V N -0.561 119.289 119.914 -0.106 0.000 2.307 402 V HA -0.200 3.914 4.120 -0.010 0.000 0.245 402 V C 2.648 178.551 176.094 -0.318 0.000 1.045 402 V CA 2.204 64.402 62.300 -0.170 0.000 1.024 402 V CB -0.821 30.932 31.823 -0.115 0.000 0.651 402 V HN 0.700 nan 8.190 nan 0.000 0.449 403 E N -0.244 119.720 120.200 -0.393 0.000 2.077 403 E HA -0.231 4.113 4.350 -0.010 0.000 0.193 403 E C 2.363 178.847 176.600 -0.194 0.000 0.989 403 E CA 1.915 58.086 56.400 -0.382 0.000 0.800 403 E CB -0.688 28.872 29.700 -0.234 0.000 0.746 403 E HN 0.836 nan 8.360 nan 0.000 0.452 404 T N 0.172 114.649 114.554 -0.129 0.000 2.746 404 T HA -0.087 4.257 4.350 -0.010 0.000 0.267 404 T C 2.041 176.690 174.700 -0.084 0.000 1.039 404 T CA 1.391 63.441 62.100 -0.084 0.000 1.142 404 T CB -0.563 68.270 68.868 -0.057 0.000 0.866 404 T HN 0.460 nan 8.240 nan 0.000 0.444 405 A N 1.379 124.141 122.820 -0.097 0.000 1.902 405 A HA -0.136 4.179 4.320 -0.010 0.000 0.217 405 A C 2.359 179.889 177.584 -0.090 0.000 1.181 405 A CA 2.107 54.092 52.037 -0.086 0.000 0.623 405 A CB -0.927 18.020 19.000 -0.089 0.000 0.818 405 A HN 0.452 nan 8.150 nan 0.000 0.443 406 E N -1.055 119.074 120.200 -0.117 0.000 2.077 406 E HA -0.218 4.127 4.350 -0.010 0.000 0.193 406 E C 2.141 178.697 176.600 -0.073 0.000 0.989 406 E CA 1.384 57.724 56.400 -0.101 0.000 0.800 406 E CB -1.040 28.581 29.700 -0.132 0.000 0.746 406 E HN 0.697 nan 8.360 nan 0.000 0.452 407 C N 0.194 119.449 119.300 -0.075 0.000 2.440 407 C HA -0.000 4.454 4.460 -0.010 0.000 0.278 407 C C 2.611 177.577 174.990 -0.040 0.000 1.295 407 C CA 1.364 60.350 59.018 -0.052 0.000 1.738 407 C CB -0.941 26.768 27.740 -0.051 0.000 1.987 407 C HN 0.665 nan 8.230 nan 0.000 0.492 408 V N -1.478 118.410 119.914 -0.043 0.000 3.647 408 V HA 0.331 4.445 4.120 -0.010 0.000 0.279 408 V C 0.658 176.732 176.094 -0.034 0.000 1.314 408 V CA 0.861 63.141 62.300 -0.034 0.000 1.125 408 V CB -1.259 30.545 31.823 -0.033 0.000 0.907 408 V HN 0.564 nan 8.190 nan 0.000 0.434 409 N N 1.156 119.833 118.700 -0.039 0.000 2.688 409 N HA -0.188 4.546 4.740 -0.010 0.000 0.258 409 N C 0.158 175.645 175.510 -0.039 0.000 1.016 409 N CA 0.812 53.839 53.050 -0.038 0.000 0.747 409 N CB -1.190 37.281 38.487 -0.028 0.000 0.895 409 N HN 1.118 nan 8.380 nan 0.000 0.543 410 A N 0.288 123.081 122.820 -0.046 0.000 2.483 410 A HA 0.580 4.894 4.320 -0.010 0.000 0.238 410 A C 1.538 179.095 177.584 -0.045 0.000 1.070 410 A CA 0.414 52.424 52.037 -0.044 0.000 0.770 410 A CB 0.209 19.180 19.000 -0.048 0.000 1.008 410 A HN 0.725 nan 8.150 nan 0.000 0.497 411 A N 1.755 124.551 122.820 -0.040 0.000 1.935 411 A HA 0.390 4.704 4.320 -0.010 0.000 0.214 411 A C 0.730 178.288 177.584 -0.044 0.000 1.178 411 A CA 1.032 53.046 52.037 -0.039 0.000 0.640 411 A CB -0.013 18.968 19.000 -0.032 0.000 0.825 411 A HN 0.646 nan 8.150 nan 0.000 0.447 412 I N -0.870 119.674 120.570 -0.043 0.000 2.894 412 I HA 0.426 4.590 4.170 -0.010 0.000 0.302 412 I C -1.263 174.830 176.117 -0.039 0.000 1.188 412 I CA -0.828 60.447 61.300 -0.041 0.000 1.014 412 I CB 1.991 39.968 38.000 -0.037 0.000 1.242 412 I HN 0.048 nan 8.210 nan 0.000 0.430 413 I N 5.194 125.743 120.570 -0.034 0.000 2.389 413 I HA 0.376 4.540 4.170 -0.010 0.000 0.288 413 I C -0.550 175.557 176.117 -0.016 0.000 0.999 413 I CA -0.636 60.650 61.300 -0.024 0.000 1.129 413 I CB 1.671 39.660 38.000 -0.019 0.000 1.288 413 I HN 0.183 nan 8.210 nan 0.000 0.444 414 L N 6.184 127.396 121.223 -0.017 0.000 2.264 414 L HA 0.581 4.915 4.340 -0.010 0.000 0.289 414 L C 0.311 177.186 176.870 0.007 0.000 1.044 414 L CA -0.459 54.371 54.840 -0.017 0.000 0.807 414 L CB 1.322 43.356 42.059 -0.041 0.000 1.192 414 L HN 0.655 nan 8.230 nan 0.000 0.425 415 A N 5.337 128.171 122.820 0.024 0.000 2.273 415 A HA 0.632 4.947 4.320 -0.010 0.000 0.320 415 A C -0.650 176.980 177.584 0.076 0.000 1.358 415 A CA -0.523 51.549 52.037 0.058 0.000 0.910 415 A CB 0.310 19.350 19.000 0.066 0.000 1.159 415 A HN 0.543 nan 8.150 nan 0.000 0.526 416 L N 2.248 123.538 121.223 0.112 0.000 2.281 416 L HA 0.615 4.949 4.340 -0.010 0.000 0.285 416 L C 0.696 177.757 176.870 0.318 0.000 1.074 416 L CA 0.683 55.628 54.840 0.175 0.000 0.817 416 L CB 1.378 43.483 42.059 0.076 0.000 1.168 416 L HN 0.682 nan 8.230 nan 0.000 0.434 417 T N 0.939 115.656 114.554 0.271 0.000 2.982 417 T HA 0.318 4.662 4.350 -0.010 0.000 0.321 417 T C 0.318 175.115 174.700 0.160 0.000 1.229 417 T CA -0.384 61.839 62.100 0.205 0.000 1.044 417 T CB 1.540 70.489 68.868 0.135 0.000 1.184 417 T HN 0.688 nan 8.240 nan 0.000 0.477 418 E N 1.504 121.769 120.200 0.108 0.000 2.132 418 E HA 0.065 4.409 4.350 -0.010 0.000 0.193 418 E C 1.908 178.542 176.600 0.057 0.000 0.951 418 E CA 1.903 58.334 56.400 0.052 0.000 0.843 418 E CB -0.056 29.647 29.700 0.006 0.000 0.807 418 E HN 0.705 nan 8.360 nan 0.000 0.467 419 T N -3.493 111.098 114.554 0.061 0.000 3.065 419 T HA 0.331 4.675 4.350 -0.010 0.000 0.252 419 T C 1.565 176.320 174.700 0.092 0.000 1.099 419 T CA 0.688 62.831 62.100 0.071 0.000 1.063 419 T CB 0.373 69.270 68.868 0.048 0.000 0.948 419 T HN 0.390 nan 8.240 nan 0.000 0.506 420 G N 0.980 109.834 108.800 0.090 0.000 2.213 420 G HA2 -0.354 3.600 3.960 -0.010 0.000 0.236 420 G HA3 -0.354 3.600 3.960 -0.010 0.000 0.236 420 G C 0.815 175.766 174.900 0.085 0.000 0.991 420 G CA 0.646 45.806 45.100 0.098 0.000 0.629 420 G HN 0.596 nan 8.290 nan 0.000 0.517 421 Q N 0.153 119.994 119.800 0.070 0.000 2.077 421 Q HA -0.155 4.180 4.340 -0.010 0.000 0.206 421 Q C 2.576 178.616 176.000 0.068 0.000 0.989 421 Q CA 2.658 58.496 55.803 0.059 0.000 0.853 421 Q CB -0.376 28.387 28.738 0.042 0.000 0.907 421 Q HN 0.568 nan 8.270 nan 0.000 0.418 422 T N 0.509 115.105 114.554 0.070 0.000 2.652 422 T HA -0.196 4.148 4.350 -0.010 0.000 0.267 422 T C 1.754 176.507 174.700 0.088 0.000 1.039 422 T CA 1.517 63.663 62.100 0.077 0.000 1.153 422 T CB -0.493 68.425 68.868 0.082 0.000 0.863 422 T HN 0.508 nan 8.240 nan 0.000 0.428 423 A N 1.440 124.313 122.820 0.088 0.000 1.902 423 A HA -0.100 4.214 4.320 -0.010 0.000 0.217 423 A C 2.371 180.009 177.584 0.090 0.000 1.181 423 A CA 1.439 53.527 52.037 0.086 0.000 0.623 423 A CB -0.504 18.546 19.000 0.082 0.000 0.818 423 A HN 0.388 nan 8.150 nan 0.000 0.443 424 R N -0.785 119.767 120.500 0.088 0.000 2.096 424 R HA -0.007 4.327 4.340 -0.010 0.000 0.235 424 R C 2.007 178.358 176.300 0.086 0.000 1.127 424 R CA 1.256 57.405 56.100 0.081 0.000 0.968 424 R CB -0.399 29.944 30.300 0.072 0.000 0.861 424 R HN 0.523 nan 8.270 nan 0.000 0.440 425 L N 0.119 121.405 121.223 0.104 0.000 2.072 425 L HA -0.151 4.184 4.340 -0.010 0.000 0.205 425 L C 2.255 179.271 176.870 0.243 0.000 1.079 425 L CA 1.149 56.080 54.840 0.151 0.000 0.752 425 L CB -0.270 41.877 42.059 0.147 0.000 0.906 425 L HN 0.166 nan 8.230 nan 0.000 0.436 426 I N -0.126 120.560 120.570 0.192 0.000 2.179 426 I HA -0.273 3.891 4.170 -0.010 0.000 0.242 426 I C 2.775 179.017 176.117 0.209 0.000 1.088 426 I CA 1.222 62.645 61.300 0.205 0.000 1.357 426 I CB -0.466 37.605 38.000 0.118 0.000 1.051 426 I HN 0.179 nan 8.210 nan 0.000 0.409 427 A N 0.611 123.515 122.820 0.141 0.000 1.972 427 A HA -0.263 4.052 4.320 -0.010 0.000 0.219 427 A C 2.381 180.027 177.584 0.103 0.000 1.169 427 A CA 1.808 53.912 52.037 0.112 0.000 0.635 427 A CB -0.576 18.476 19.000 0.086 0.000 0.810 427 A HN 0.381 nan 8.150 nan 0.000 0.446 428 K N -1.468 118.972 120.400 0.067 0.000 2.113 428 K HA -0.200 4.114 4.320 -0.010 0.000 0.208 428 K C 1.097 177.612 176.600 -0.141 0.000 1.047 428 K CA 1.789 58.036 56.287 -0.067 0.000 0.928 428 K CB -0.298 32.105 32.500 -0.161 0.000 0.716 428 K HN 0.576 nan 8.250 nan 0.000 0.446 429 Y N 0.960 121.333 120.300 0.121 0.000 2.490 429 Y HA 0.180 4.724 4.550 -0.010 0.000 0.281 429 Y C -0.161 175.865 175.900 0.211 0.000 1.174 429 Y CA -0.126 58.085 58.100 0.184 0.000 1.295 429 Y CB 0.341 38.965 38.460 0.274 0.000 1.062 429 Y HN -0.050 nan 8.280 nan 0.000 0.522 430 R N 0.257 120.913 120.500 0.260 0.000 2.939 430 R HA -0.161 4.173 4.340 -0.010 0.000 0.255 430 R C -2.973 173.492 176.300 0.274 0.000 0.882 430 R CA 0.176 56.436 56.100 0.268 0.000 0.658 430 R CB -1.823 28.653 30.300 0.293 0.000 1.447 430 R HN 0.262 nan 8.270 nan 0.000 0.506 431 P HA 0.014 nan 4.420 nan 0.000 0.274 431 P C 1.236 178.296 177.300 -0.401 0.000 1.231 431 P CA -0.239 62.824 63.100 -0.060 0.000 0.790 431 P CB 0.505 32.175 31.700 -0.049 0.000 0.951 432 M N -0.541 118.710 119.600 -0.582 0.000 2.279 432 M HA -0.079 4.395 4.480 -0.010 0.000 0.264 432 M C 1.016 177.038 176.300 -0.463 0.000 1.062 432 M CA 1.125 55.874 55.300 -0.918 0.000 1.099 432 M CB -2.084 30.212 32.600 -0.506 0.000 1.394 432 M HN 0.490 nan 8.290 nan 0.000 0.426 433 Q N 1.108 120.749 119.800 -0.264 0.000 2.259 433 Q HA 0.546 4.880 4.340 -0.010 0.000 0.246 433 Q C -2.913 173.017 176.000 -0.116 0.000 0.920 433 Q CA -2.421 53.291 55.803 -0.153 0.000 0.895 433 Q CB -0.229 28.446 28.738 -0.105 0.000 1.220 433 Q HN 0.234 nan 8.270 nan 0.000 0.439 434 P HA 0.161 nan 4.420 nan 0.000 0.269 434 P C -0.620 176.659 177.300 -0.035 0.000 1.209 434 P CA 0.118 63.189 63.100 -0.049 0.000 0.776 434 P CB 0.399 32.077 31.700 -0.038 0.000 0.876 435 I N 2.898 123.459 120.570 -0.016 0.000 2.321 435 I HA 0.226 4.390 4.170 -0.010 0.000 0.291 435 I C -0.002 176.115 176.117 -0.001 0.000 0.998 435 I CA -0.741 60.558 61.300 -0.002 0.000 1.227 435 I CB 0.919 38.931 38.000 0.020 0.000 1.368 435 I HN 0.140 nan 8.210 nan 0.000 0.466 436 L N 7.622 128.841 121.223 -0.007 0.000 2.264 436 L HA 0.650 4.984 4.340 -0.010 0.000 0.287 436 L C 0.144 177.015 176.870 0.001 0.000 1.039 436 L CA -0.246 54.589 54.840 -0.008 0.000 0.829 436 L CB 0.709 42.755 42.059 -0.022 0.000 1.211 436 L HN 0.669 nan 8.230 nan 0.000 0.427 437 A N 6.734 129.563 122.820 0.015 0.000 2.276 437 A HA 0.646 4.960 4.320 -0.010 0.000 0.300 437 A C -0.678 176.921 177.584 0.025 0.000 1.235 437 A CA -0.458 51.598 52.037 0.031 0.000 0.867 437 A CB -0.000 19.029 19.000 0.048 0.000 1.137 437 A HN 0.740 nan 8.150 nan 0.000 0.527 438 L N 2.279 123.519 121.223 0.028 0.000 2.307 438 L HA 0.695 5.029 4.340 -0.010 0.000 0.284 438 L C 0.345 177.271 176.870 0.094 0.000 1.023 438 L CA -0.294 54.560 54.840 0.024 0.000 0.810 438 L CB 1.708 43.738 42.059 -0.048 0.000 1.231 438 L HN 0.637 nan 8.230 nan 0.000 0.423 439 S N 0.666 116.425 115.700 0.099 0.000 2.541 439 S HA 0.668 5.133 4.470 -0.010 0.000 0.271 439 S C 0.297 174.965 174.600 0.114 0.000 1.133 439 S CA 0.063 58.340 58.200 0.127 0.000 0.876 439 S CB 2.016 65.260 63.200 0.073 0.000 1.105 439 S HN 0.675 nan 8.310 nan 0.000 0.470 440 A N 1.972 124.857 122.820 0.109 0.000 2.195 440 A HA 0.369 4.683 4.320 -0.010 0.000 0.210 440 A C 0.992 178.572 177.584 -0.007 0.000 1.165 440 A CA 0.418 52.486 52.037 0.053 0.000 0.806 440 A CB -0.203 18.808 19.000 0.019 0.000 0.847 440 A HN 0.773 nan 8.150 nan 0.000 0.482 441 S N -0.155 115.536 115.700 -0.016 0.000 2.439 441 S HA 0.458 4.922 4.470 -0.010 0.000 0.282 441 S C 1.128 175.676 174.600 -0.087 0.000 1.170 441 S CA 0.592 58.758 58.200 -0.056 0.000 1.054 441 S CB 1.018 64.198 63.200 -0.034 0.000 0.956 441 S HN 0.590 nan 8.310 nan 0.000 0.490 442 E N 3.487 123.610 120.200 -0.128 0.000 2.106 442 E HA -0.117 4.228 4.350 -0.010 0.000 0.192 442 E C 2.203 178.677 176.600 -0.211 0.000 0.984 442 E CA 1.723 58.038 56.400 -0.142 0.000 0.806 442 E CB -1.078 28.536 29.700 -0.142 0.000 0.750 442 E HN 0.992 nan 8.360 nan 0.000 0.458 443 S N -0.498 115.025 115.700 -0.294 0.000 2.406 443 S HA -0.118 4.347 4.470 -0.010 0.000 0.228 443 S C 2.279 176.471 174.600 -0.680 0.000 1.020 443 S CA 1.665 59.571 58.200 -0.489 0.000 0.965 443 S CB -0.430 62.531 63.200 -0.398 0.000 0.798 443 S HN 0.468 nan 8.310 nan 0.000 0.488 444 T N 2.494 116.886 114.554 -0.270 0.000 2.777 444 T HA 0.129 4.473 4.350 -0.010 0.000 0.266 444 T C 1.640 176.305 174.700 -0.059 0.000 1.040 444 T CA 1.359 63.416 62.100 -0.072 0.000 1.141 444 T CB -0.476 68.413 68.868 0.035 0.000 0.868 444 T HN 0.338 nan 8.240 nan 0.000 0.444 445 I N 0.937 121.461 120.570 -0.077 0.000 2.208 445 I HA -0.195 3.969 4.170 -0.010 0.000 0.245 445 I C 2.447 178.546 176.117 -0.030 0.000 1.097 445 I CA 1.312 62.591 61.300 -0.034 0.000 1.363 445 I CB -0.182 37.796 38.000 -0.036 0.000 1.051 445 I HN 0.018 nan 8.210 nan 0.000 0.413 446 K N -0.167 120.161 120.400 -0.119 0.000 2.025 446 K HA -0.153 4.161 4.320 -0.010 0.000 0.207 446 K C 2.099 178.733 176.600 0.057 0.000 1.049 446 K CA 1.754 57.995 56.287 -0.077 0.000 0.933 446 K CB -0.934 31.449 32.500 -0.196 0.000 0.714 446 K HN 0.533 nan 8.250 nan 0.000 0.438 447 H N 0.466 119.544 119.070 0.012 0.000 2.457 447 H HA -0.014 4.536 4.556 -0.010 0.000 0.297 447 H C 1.856 177.348 175.328 0.272 0.000 1.092 447 H CA 0.597 56.707 56.048 0.103 0.000 1.309 447 H CB -0.037 29.710 29.762 -0.026 0.000 1.382 447 H HN 0.003 nan 8.280 nan 0.000 0.535 448 L N 0.848 122.225 121.223 0.257 0.000 2.552 448 L HA -0.089 4.245 4.340 -0.010 0.000 0.227 448 L C 1.530 178.497 176.870 0.161 0.000 1.146 448 L CA 0.135 55.087 54.840 0.186 0.000 0.858 448 L CB 0.005 42.136 42.059 0.120 0.000 0.969 448 L HN 0.329 nan 8.230 nan 0.000 0.451 449 Q N -0.628 119.286 119.800 0.190 0.000 2.488 449 Q HA -0.035 4.299 4.340 -0.010 0.000 0.211 449 Q C 1.852 177.918 176.000 0.110 0.000 0.967 449 Q CA 0.781 56.669 55.803 0.140 0.000 0.926 449 Q CB 0.189 29.020 28.738 0.153 0.000 0.992 449 Q HN 0.324 nan 8.270 nan 0.000 0.506 450 V N 0.413 120.401 119.914 0.123 0.000 3.578 450 V HA 0.093 4.208 4.120 -0.010 0.000 0.290 450 V C 0.031 176.154 176.094 0.049 0.000 1.376 450 V CA 0.116 62.431 62.300 0.026 0.000 1.083 450 V CB 0.423 32.176 31.823 -0.118 0.000 0.911 450 V HN 0.065 nan 8.190 nan 0.000 0.433 451 I N 1.620 122.239 120.570 0.082 0.000 2.321 451 I HA 0.378 4.542 4.170 -0.010 0.000 0.291 451 I C 0.609 176.766 176.117 0.065 0.000 0.998 451 I CA -0.198 61.148 61.300 0.076 0.000 1.227 451 I CB 1.117 39.172 38.000 0.092 0.000 1.368 451 I HN 0.142 nan 8.210 nan 0.000 0.466 452 R N 3.970 124.508 120.500 0.064 0.000 2.489 452 R HA 0.273 4.608 4.340 -0.010 0.000 0.287 452 R C 0.994 177.336 176.300 0.069 0.000 1.053 452 R CA 1.161 57.303 56.100 0.070 0.000 1.036 452 R CB 0.403 30.752 30.300 0.081 0.000 0.966 452 R HN 0.981 nan 8.270 nan 0.000 0.432 453 G N 2.327 111.160 108.800 0.055 0.000 2.176 453 G HA2 -0.247 3.708 3.960 -0.010 0.000 0.253 453 G HA3 -0.247 3.708 3.960 -0.010 0.000 0.253 453 G C -0.253 174.661 174.900 0.023 0.000 0.979 453 G CA 0.097 45.222 45.100 0.042 0.000 0.641 453 G HN 0.513 nan 8.290 nan 0.000 0.530 454 V N 1.036 120.967 119.914 0.029 0.000 2.483 454 V HA 0.759 4.873 4.120 -0.010 0.000 0.295 454 V C 0.463 176.566 176.094 0.015 0.000 1.035 454 V CA -0.008 62.309 62.300 0.028 0.000 0.896 454 V CB 1.766 33.618 31.823 0.050 0.000 0.986 454 V HN 0.250 nan 8.190 nan 0.000 0.447 455 T N 2.963 117.521 114.554 0.007 0.000 2.887 455 T HA 0.518 4.862 4.350 -0.010 0.000 0.288 455 T C -0.213 174.491 174.700 0.007 0.000 1.021 455 T CA -0.243 61.857 62.100 0.000 0.000 1.000 455 T CB 1.807 70.665 68.868 -0.016 0.000 1.034 455 T HN 0.726 nan 8.240 nan 0.000 0.467 456 T N 3.004 117.563 114.554 0.007 0.000 2.918 456 T HA 0.722 5.066 4.350 -0.010 0.000 0.286 456 T C -0.824 173.875 174.700 -0.001 0.000 1.026 456 T CA -0.606 61.500 62.100 0.010 0.000 1.031 456 T CB 1.048 69.927 68.868 0.018 0.000 1.046 456 T HN 0.503 nan 8.240 nan 0.000 0.479 457 M N 2.934 122.532 119.600 -0.003 0.000 2.221 457 M HA 0.292 4.766 4.480 -0.010 0.000 0.259 457 M C -1.174 175.122 176.300 -0.006 0.000 1.001 457 M CA -0.527 54.766 55.300 -0.011 0.000 1.009 457 M CB 1.883 34.469 32.600 -0.024 0.000 1.939 457 M HN 0.589 nan 8.290 nan 0.000 0.477 458 Q N 3.526 123.323 119.800 -0.005 0.000 2.314 458 Q HA 0.581 4.916 4.340 -0.010 0.000 0.258 458 Q C -1.107 174.897 176.000 0.006 0.000 0.954 458 Q CA -0.387 55.418 55.803 0.004 0.000 0.890 458 Q CB 1.129 29.864 28.738 -0.005 0.000 1.210 458 Q HN 0.631 nan 8.270 nan 0.000 0.410 459 V N 1.083 121.016 119.914 0.032 0.000 3.074 459 V HA 0.745 4.859 4.120 -0.010 0.000 0.314 459 V C -2.693 173.452 176.094 0.085 0.000 1.117 459 V CA -2.450 59.873 62.300 0.038 0.000 1.014 459 V CB 1.308 33.132 31.823 0.002 0.000 1.057 459 V HN 0.752 nan 8.190 nan 0.000 0.438 460 P HA 0.325 nan 4.420 nan 0.000 0.274 460 P C -0.095 177.326 177.300 0.201 0.000 1.256 460 P CA -0.086 63.078 63.100 0.108 0.000 0.795 460 P CB 0.339 32.094 31.700 0.092 0.000 1.038 461 S N 0.252 116.021 115.700 0.116 0.000 2.563 461 S HA 0.359 4.823 4.470 -0.010 0.000 0.284 461 S C 0.042 174.748 174.600 0.177 0.000 1.331 461 S CA 0.245 58.471 58.200 0.043 0.000 1.047 461 S CB -0.713 62.469 63.200 -0.029 0.000 0.859 461 S HN 0.426 nan 8.310 nan 0.000 0.514 465 T N 0.387 115.003 114.554 0.104 0.000 3.023 465 T HA 0.025 4.369 4.350 -0.010 0.000 0.249 465 T C 1.896 176.502 174.700 -0.158 0.000 1.050 465 T CA 1.609 63.634 62.100 -0.126 0.000 1.088 465 T CB 0.050 68.847 68.868 -0.119 0.000 0.946 465 T HN 0.432 nan 8.240 nan 0.000 0.480 466 D N 0.431 120.830 120.400 -0.002 0.000 2.117 466 D HA -0.157 4.477 4.640 -0.010 0.000 0.197 466 D C 2.063 178.350 176.300 -0.022 0.000 0.987 466 D CA 1.599 55.595 54.000 -0.007 0.000 0.829 466 D CB -0.298 40.524 40.800 0.037 0.000 0.961 466 D HN 0.803 nan 8.370 nan 0.000 0.460 467 H N -0.736 118.275 119.070 -0.098 0.000 2.470 467 H HA 0.139 4.689 4.556 -0.010 0.000 0.289 467 H C 2.334 177.576 175.328 -0.143 0.000 1.033 467 H CA 1.381 57.373 56.048 -0.095 0.000 1.331 467 H CB -0.652 29.072 29.762 -0.065 0.000 1.414 467 H HN 0.405 nan 8.280 nan 0.000 0.545 468 V N 2.581 121.954 119.914 -0.901 0.000 2.307 468 V HA -0.123 3.991 4.120 -0.010 0.000 0.245 468 V C 3.394 179.218 176.094 -0.451 0.000 1.045 468 V CA 3.153 64.967 62.300 -0.811 0.000 1.024 468 V CB -1.468 29.677 31.823 -1.130 0.000 0.651 468 V HN 0.418 nan 8.190 nan 0.000 0.449 469 I N -0.143 120.217 120.570 -0.349 0.000 2.226 469 I HA -0.176 3.988 4.170 -0.010 0.000 0.245 469 I C 2.663 178.689 176.117 -0.151 0.000 1.100 469 I CA 2.693 63.865 61.300 -0.213 0.000 1.374 469 I CB -1.081 36.827 38.000 -0.154 0.000 1.057 469 I HN 0.597 nan 8.210 nan 0.000 0.413 470 R N 0.227 120.648 120.500 -0.132 0.000 2.073 470 R HA -0.254 4.081 4.340 -0.010 0.000 0.234 470 R C 2.376 178.629 176.300 -0.079 0.000 1.134 470 R CA 2.272 58.324 56.100 -0.080 0.000 0.952 470 R CB -0.473 29.802 30.300 -0.042 0.000 0.850 470 R HN 0.739 nan 8.270 nan 0.000 0.433 471 N N -0.223 118.416 118.700 -0.102 0.000 2.331 471 N HA -0.065 4.669 4.740 -0.010 0.000 0.180 471 N C 1.410 176.866 175.510 -0.090 0.000 1.019 471 N CA 1.186 54.185 53.050 -0.084 0.000 0.881 471 N CB 0.016 38.453 38.487 -0.085 0.000 0.972 471 N HN 0.337 nan 8.380 nan 0.000 0.435 472 A N 0.416 123.164 122.820 -0.120 0.000 1.902 472 A HA -0.065 4.249 4.320 -0.010 0.000 0.217 472 A C 2.136 179.675 177.584 -0.075 0.000 1.181 472 A CA 1.045 53.020 52.037 -0.103 0.000 0.623 472 A CB -0.687 18.236 19.000 -0.128 0.000 0.818 472 A HN 0.378 nan 8.150 nan 0.000 0.443 473 I N -0.351 120.177 120.570 -0.071 0.000 2.286 473 I HA -0.200 3.964 4.170 -0.010 0.000 0.248 473 I C 2.277 178.367 176.117 -0.045 0.000 1.115 473 I CA 0.948 62.215 61.300 -0.054 0.000 1.392 473 I CB -0.355 37.615 38.000 -0.050 0.000 1.065 473 I HN 0.142 nan 8.210 nan 0.000 0.418 474 V N 0.975 120.862 119.914 -0.045 0.000 2.287 474 V HA -0.274 3.840 4.120 -0.010 0.000 0.248 474 V C 2.657 178.730 176.094 -0.035 0.000 1.053 474 V CA 2.228 64.506 62.300 -0.036 0.000 1.027 474 V CB -1.010 30.794 31.823 -0.033 0.000 0.646 474 V HN 0.475 nan 8.190 nan 0.000 0.447 475 V N -0.323 119.567 119.914 -0.040 0.000 2.453 475 V HA -0.026 4.088 4.120 -0.010 0.000 0.247 475 V C 2.499 178.571 176.094 -0.036 0.000 1.048 475 V CA 2.644 64.922 62.300 -0.037 0.000 1.049 475 V CB -0.892 30.907 31.823 -0.040 0.000 0.672 475 V HN 0.406 nan 8.190 nan 0.000 0.457 476 A N -0.774 122.022 122.820 -0.039 0.000 2.014 476 A HA -0.115 4.199 4.320 -0.010 0.000 0.218 476 A C 2.355 179.919 177.584 -0.033 0.000 1.163 476 A CA 1.699 53.714 52.037 -0.037 0.000 0.652 476 A CB -0.329 18.647 19.000 -0.040 0.000 0.808 476 A HN 0.627 nan 8.150 nan 0.000 0.449 477 K N -0.204 120.177 120.400 -0.032 0.000 2.025 477 K HA -0.151 4.164 4.320 -0.010 0.000 0.207 477 K C 2.030 178.614 176.600 -0.027 0.000 1.049 477 K CA 1.493 57.763 56.287 -0.028 0.000 0.933 477 K CB -0.166 32.318 32.500 -0.027 0.000 0.714 477 K HN 0.589 nan 8.250 nan 0.000 0.438 478 E N 0.005 120.190 120.200 -0.026 0.000 2.106 478 E HA -0.179 4.165 4.350 -0.010 0.000 0.192 478 E C 1.927 178.511 176.600 -0.027 0.000 0.984 478 E CA 1.073 57.458 56.400 -0.025 0.000 0.806 478 E CB 0.056 29.742 29.700 -0.023 0.000 0.750 478 E HN 0.267 nan 8.360 nan 0.000 0.458 479 R N 0.724 121.207 120.500 -0.029 0.000 2.339 479 R HA 0.009 4.343 4.340 -0.010 0.000 0.199 479 R C 1.260 177.540 176.300 -0.033 0.000 1.018 479 R CA 1.901 57.982 56.100 -0.031 0.000 1.036 479 R CB -1.712 28.569 30.300 -0.031 0.000 0.899 479 R HN 0.458 nan 8.270 nan 0.000 0.473 480 E N -1.306 118.875 120.200 -0.031 0.000 2.791 480 E HA -0.213 4.132 4.350 -0.010 0.000 0.271 480 E C 1.099 177.680 176.600 -0.031 0.000 1.044 480 E CA 1.275 57.657 56.400 -0.031 0.000 0.814 480 E CB -2.859 26.821 29.700 -0.033 0.000 1.400 480 E HN 0.679 nan 8.360 nan 0.000 0.423 481 L N -1.237 119.967 121.223 -0.031 0.000 2.249 481 L HA 0.281 4.615 4.340 -0.010 0.000 0.207 481 L C 1.247 178.099 176.870 -0.029 0.000 1.090 481 L CA 1.343 56.165 54.840 -0.031 0.000 0.802 481 L CB 0.802 42.841 42.059 -0.033 0.000 0.947 481 L HN 0.751 nan 8.230 nan 0.000 0.453 482 V N -4.441 115.456 119.914 -0.029 0.000 2.789 482 V HA 0.574 4.688 4.120 -0.010 0.000 0.311 482 V C -0.366 175.713 176.094 -0.025 0.000 1.073 482 V CA -0.584 61.699 62.300 -0.028 0.000 0.921 482 V CB 1.467 33.272 31.823 -0.030 0.000 1.009 482 V HN -0.081 nan 8.190 nan 0.000 0.426 483 T N 1.981 116.522 114.554 -0.023 0.000 2.943 483 T HA 0.693 5.037 4.350 -0.010 0.000 0.284 483 T C 0.379 175.067 174.700 -0.020 0.000 1.015 483 T CA 0.265 62.353 62.100 -0.020 0.000 1.042 483 T CB 1.304 70.161 68.868 -0.017 0.000 1.055 483 T HN 1.430 nan 8.240 nan 0.000 0.500 484 E N -0.053 120.136 120.200 -0.018 0.000 2.452 484 E HA 0.409 4.753 4.350 -0.010 0.000 0.261 484 E C 1.361 177.951 176.600 -0.016 0.000 0.987 484 E CA 0.096 56.485 56.400 -0.017 0.000 0.926 484 E CB -0.784 28.906 29.700 -0.016 0.000 0.934 484 E HN 1.403 nan 8.360 nan 0.000 0.452 485 G N 1.575 110.365 108.800 -0.017 0.000 2.234 485 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.235 485 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.235 485 G C 0.435 175.325 174.900 -0.017 0.000 0.997 485 G CA 0.278 45.369 45.100 -0.016 0.000 0.623 485 G HN 0.721 nan 8.290 nan 0.000 0.514 486 E N 0.638 120.827 120.200 -0.019 0.000 2.371 486 E HA 0.494 4.838 4.350 -0.010 0.000 0.257 486 E C -0.104 176.482 176.600 -0.023 0.000 1.134 486 E CA 0.080 56.467 56.400 -0.021 0.000 0.919 486 E CB 1.121 30.807 29.700 -0.022 0.000 1.025 486 E HN 0.113 nan 8.360 nan 0.000 0.438 487 S N 0.902 116.587 115.700 -0.025 0.000 2.554 487 S HA 0.461 4.925 4.470 -0.010 0.000 0.278 487 S C -0.450 174.131 174.600 -0.031 0.000 1.242 487 S CA -0.502 57.682 58.200 -0.027 0.000 1.051 487 S CB 0.344 63.528 63.200 -0.027 0.000 0.986 487 S HN 0.293 nan 8.310 nan 0.000 0.502 488 I N 3.638 124.190 120.570 -0.031 0.000 2.533 488 I HA 0.370 4.534 4.170 -0.010 0.000 0.290 488 I C -1.044 175.054 176.117 -0.032 0.000 1.056 488 I CA -0.777 60.503 61.300 -0.034 0.000 1.057 488 I CB 2.172 40.151 38.000 -0.036 0.000 1.240 488 I HN 0.281 nan 8.210 nan 0.000 0.423 489 V N 5.584 125.478 119.914 -0.033 0.000 2.394 489 V HA 0.698 4.812 4.120 -0.010 0.000 0.282 489 V C 0.197 176.277 176.094 -0.023 0.000 1.031 489 V CA -0.439 61.844 62.300 -0.028 0.000 0.881 489 V CB 1.372 33.176 31.823 -0.033 0.000 0.982 489 V HN 0.783 nan 8.190 nan 0.000 0.451 490 A N 4.544 127.354 122.820 -0.017 0.000 2.343 490 A HA 0.872 5.186 4.320 -0.010 0.000 0.316 490 A C -0.872 176.721 177.584 0.015 0.000 1.104 490 A CA -0.648 51.382 52.037 -0.011 0.000 0.768 490 A CB 1.905 20.887 19.000 -0.031 0.000 1.213 490 A HN 1.208 nan 8.150 nan 0.000 0.456 491 V N 3.310 123.247 119.914 0.038 0.000 2.686 491 V HA 0.602 4.716 4.120 -0.010 0.000 0.306 491 V C -1.217 174.964 176.094 0.146 0.000 1.065 491 V CA -0.440 61.904 62.300 0.073 0.000 0.894 491 V CB 1.716 33.569 31.823 0.050 0.000 1.004 491 V HN 1.029 nan 8.190 nan 0.000 0.424 492 H N 4.714 123.806 119.070 0.037 0.000 2.727 492 H HA 0.733 5.283 4.556 -0.010 0.000 0.330 492 H C -0.372 174.993 175.328 0.062 0.000 0.986 492 H CA 0.017 56.104 56.048 0.065 0.000 1.251 492 H CB 1.787 31.598 29.762 0.083 0.000 1.493 492 H HN 1.017 nan 8.280 nan 0.000 0.515 493 G N 4.512 113.227 108.800 -0.142 0.000 2.605 493 G HA2 0.629 4.583 3.960 -0.010 0.000 0.296 493 G HA3 0.629 4.583 3.960 -0.010 0.000 0.296 493 G C -0.895 173.900 174.900 -0.175 0.000 1.304 493 G CA -0.782 44.225 45.100 -0.155 0.000 0.941 493 G HN 0.694 nan 8.290 nan 0.000 0.475 502 S N 1.535 117.215 115.700 -0.035 0.000 2.528 502 S HA 0.685 5.149 4.470 -0.010 0.000 0.277 502 S C 0.181 174.745 174.600 -0.060 0.000 1.297 502 S CA -0.184 58.000 58.200 -0.028 0.000 1.052 502 S CB 0.131 63.330 63.200 -0.002 0.000 0.917 502 S HN 0.489 nan 8.310 nan 0.000 0.492 503 N N 0.937 119.616 118.700 -0.034 0.000 2.319 503 N HA 0.701 5.436 4.740 -0.010 0.000 0.305 503 N C -1.490 174.022 175.510 0.004 0.000 1.103 503 N CA -0.428 52.601 53.050 -0.035 0.000 0.815 503 N CB 2.033 40.507 38.487 -0.022 0.000 1.288 503 N HN 0.584 nan 8.380 nan 0.000 0.493 504 L N 1.702 122.941 121.223 0.027 0.000 2.422 504 L HA 0.615 4.950 4.340 -0.010 0.000 0.264 504 L C -1.780 175.120 176.870 0.051 0.000 0.984 504 L CA -0.611 54.263 54.840 0.056 0.000 0.819 504 L CB 2.284 44.410 42.059 0.111 0.000 1.330 504 L HN 0.472 nan 8.230 nan 0.000 0.410 505 L N 4.350 125.593 121.223 0.033 0.000 2.409 505 L HA 0.629 4.963 4.340 -0.010 0.000 0.272 505 L C -1.330 175.548 176.870 0.014 0.000 0.980 505 L CA -0.454 54.399 54.840 0.021 0.000 0.826 505 L CB 1.445 43.509 42.059 0.008 0.000 1.268 505 L HN 0.748 nan 8.230 nan 0.000 0.407 506 K N 3.763 124.168 120.400 0.008 0.000 2.443 506 K HA 0.675 4.989 4.320 -0.010 0.000 0.252 506 K C -1.840 174.753 176.600 -0.011 0.000 0.933 506 K CA -0.620 55.667 56.287 -0.000 0.000 0.792 506 K CB 2.263 34.763 32.500 -0.001 0.000 1.185 506 K HN 0.399 nan 8.250 nan 0.000 0.425 507 V N 5.690 125.596 119.914 -0.013 0.000 2.448 507 V HA 0.505 4.619 4.120 -0.010 0.000 0.295 507 V C -0.789 175.293 176.094 -0.019 0.000 1.025 507 V CA -0.793 61.496 62.300 -0.019 0.000 0.859 507 V CB 1.103 32.914 31.823 -0.019 0.000 0.988 507 V HN 0.623 nan 8.190 nan 0.000 0.431 508 L N 2.976 124.185 121.223 -0.023 0.000 2.303 508 L HA 0.777 5.111 4.340 -0.010 0.000 0.256 508 L C 0.057 176.913 176.870 -0.023 0.000 1.034 508 L CA -0.444 54.383 54.840 -0.023 0.000 0.832 508 L CB 2.153 44.196 42.059 -0.028 0.000 1.403 508 L HN 0.588 nan 8.230 nan 0.000 0.419 509 T N 0.126 114.667 114.554 -0.022 0.000 2.807 509 T HA 0.610 4.954 4.350 -0.010 0.000 0.279 509 T C -0.656 174.031 174.700 -0.022 0.000 0.993 509 T CA -0.530 61.558 62.100 -0.021 0.000 0.970 509 T CB 0.893 69.750 68.868 -0.018 0.000 0.950 509 T HN 0.314 nan 8.240 nan 0.000 0.441 510 V N 6.094 125.994 119.914 -0.023 0.000 2.529 510 V HA 0.188 4.303 4.120 -0.010 0.000 0.292 510 V C 0.904 176.985 176.094 -0.021 0.000 1.028 510 V CA 0.117 62.402 62.300 -0.024 0.000 1.074 510 V CB 0.147 31.955 31.823 -0.025 0.000 0.958 510 V HN 0.889 nan 8.190 nan 0.000 0.481 511 E N 0.000 120.187 120.200 -0.021 0.000 2.725 511 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 511 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 511 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 511 E HN 0.000 nan 8.360 nan 0.000 0.440