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 3gg8_1_C DATA FIRST_RESID 36 DATA SEQUENCE FQGIRMSQIL EPRSEEDWTA HRTRIVCTMG PACWNVDTLV KMIDAGMNVC DATA SEQUENCE RLNFSHGDHE THARTVQNIQ EAMKQRPEAR LAILLDTKGP EIRTGFLKDH DATA SEQUENCE KPITLQQGAT LKIVTDYNLI GDETTIACSY GALPQSVKPG NTILIADGSL DATA SEQUENCE SVKVVEVGSD YVITQAQNTA TIGERKNMNL PNVKVQLPVI GEKDKHDILN DATA SEQUENCE FGIPMGCNFI AASFVQSADD VRYIRGLLGP RGRHIRIIPK IENVEGLVNF DATA SEQUENCE DEILAEADGI MIARGDLGME IPPEKVFLAQ KMMIAKCNVV GKPVITATQM DATA SEQUENCE LESMIKNPRP TRAEAADVAN AVLDGTDCVM LSGETANGEF PVITVETMAR DATA SEQUENCE ICYEAETCVD YPALYRAMCL AVXXXISTQE AVARAAVETA ECVNAAIILA DATA SEQUENCE LTETGQTARL IAKYRPMQPI LALSASESTI KHLQVIRGVT TMQVPSFQGT DATA SEQUENCE DHVIRNAIVV AKERELVTEG ESIVAVHGMK EEVXXSSNLL KVLTVE 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 36 F HA 0.000 nan 4.527 nan 0.000 0.279 36 F C 0.000 175.799 175.800 -0.002 0.000 0.967 36 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 36 F CB 0.000 38.997 39.000 -0.006 0.000 1.145 37 Q N 0.391 120.283 119.800 0.152 0.000 2.320 37 Q HA 0.584 4.924 4.340 0.000 0.000 0.272 37 Q C 0.338 176.385 176.000 0.078 0.000 1.023 37 Q CA -0.405 55.452 55.803 0.091 0.000 0.855 37 Q CB 1.502 30.268 28.738 0.046 0.000 1.367 37 Q HN 2.229 nan 8.270 nan 0.000 0.406 38 G N 0.673 109.512 108.800 0.065 0.000 2.257 38 G HA2 -0.178 3.782 3.960 0.000 0.000 0.267 38 G HA3 -0.178 3.782 3.960 0.000 0.000 0.267 38 G C 0.665 175.604 174.900 0.065 0.000 0.984 38 G CA 0.984 46.116 45.100 0.053 0.000 0.626 38 G HN 2.202 nan 8.290 nan 0.000 0.540 39 I N 1.618 122.248 120.570 0.100 0.000 2.352 39 I HA 0.601 4.771 4.170 0.000 0.000 0.290 39 I C 0.537 176.691 176.117 0.062 0.000 1.036 39 I CA -1.053 60.312 61.300 0.108 0.000 1.336 39 I CB 0.507 38.630 38.000 0.204 0.000 1.407 39 I HN 0.122 nan 8.210 nan 0.000 0.497 40 R N 6.390 126.911 120.500 0.034 0.000 2.410 40 R HA 0.272 4.612 4.340 0.000 0.000 0.288 40 R C 0.917 177.206 176.300 -0.018 0.000 1.051 40 R CA -0.812 55.294 56.100 0.009 0.000 1.021 40 R CB 1.328 31.635 30.300 0.012 0.000 1.032 40 R HN 0.720 nan 8.270 nan 0.000 0.481 41 M N 1.173 120.753 119.600 -0.034 0.000 2.108 41 M HA -0.177 4.303 4.480 0.000 0.000 0.261 41 M C 2.100 178.374 176.300 -0.043 0.000 1.066 41 M CA 1.968 57.232 55.300 -0.059 0.000 1.107 41 M CB -1.166 31.401 32.600 -0.054 0.000 1.356 41 M HN 0.629 nan 8.290 nan 0.000 0.406 42 S N -0.503 115.184 115.700 -0.022 0.000 2.465 42 S HA -0.218 4.252 4.470 0.000 0.000 0.241 42 S C 1.839 176.437 174.600 -0.004 0.000 1.000 42 S CA 1.299 59.492 58.200 -0.012 0.000 0.964 42 S CB -0.616 62.581 63.200 -0.004 0.000 0.763 42 S HN 0.584 nan 8.310 nan 0.000 0.512 43 Q N 1.357 121.156 119.800 -0.003 0.000 2.061 43 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 43 Q C 2.074 178.082 176.000 0.013 0.000 0.984 43 Q CA 2.039 57.849 55.803 0.013 0.000 0.846 43 Q CB -0.537 28.213 28.738 0.020 0.000 0.902 43 Q HN 0.933 nan 8.270 nan 0.000 0.421 44 I N -2.299 118.262 120.570 -0.015 0.000 3.176 44 I HA -0.082 4.088 4.170 0.000 0.000 0.275 44 I C 1.159 177.277 176.117 0.001 0.000 1.298 44 I CA 0.929 62.221 61.300 -0.013 0.000 1.445 44 I CB -0.035 37.928 38.000 -0.062 0.000 1.075 44 I HN 0.096 nan 8.210 nan 0.000 0.482 45 L N 0.464 121.687 121.223 0.000 0.000 2.607 45 L HA 0.274 4.614 4.340 0.000 0.000 0.228 45 L C 0.792 177.672 176.870 0.016 0.000 1.123 45 L CA -0.031 54.810 54.840 0.002 0.000 0.890 45 L CB -0.372 41.683 42.059 -0.007 0.000 1.103 45 L HN 0.217 nan 8.230 nan 0.000 0.468 46 E N 2.839 123.057 120.200 0.031 0.000 2.344 46 E HA 0.139 4.489 4.350 0.000 0.000 0.270 46 E C -1.957 174.672 176.600 0.049 0.000 1.021 46 E CA -1.410 55.014 56.400 0.040 0.000 0.887 46 E CB 0.867 30.598 29.700 0.053 0.000 0.997 46 E HN 0.044 nan 8.360 nan 0.000 0.429 47 P HA 0.145 nan 4.420 nan 0.000 0.271 47 P C -0.796 176.546 177.300 0.069 0.000 1.216 47 P CA -0.189 62.941 63.100 0.049 0.000 0.771 47 P CB 0.622 32.346 31.700 0.039 0.000 0.864 48 R N 1.113 121.671 120.500 0.096 0.000 2.410 48 R HA 0.438 4.778 4.340 0.000 0.000 0.288 48 R C 0.543 176.930 176.300 0.145 0.000 1.051 48 R CA -0.494 55.666 56.100 0.101 0.000 1.021 48 R CB 0.189 30.543 30.300 0.090 0.000 1.032 48 R HN 0.448 nan 8.270 nan 0.000 0.481 49 S N -0.223 115.487 115.700 0.018 0.000 2.601 49 S HA 0.013 4.483 4.470 0.000 0.000 0.271 49 S C 1.110 175.553 174.600 -0.261 0.000 1.305 49 S CA -0.747 57.428 58.200 -0.042 0.000 1.022 49 S CB 1.779 64.936 63.200 -0.073 0.000 0.940 49 S HN 0.627 nan 8.310 nan 0.000 0.525 50 E N 1.517 121.521 120.200 -0.328 0.000 2.108 50 E HA -0.267 4.083 4.350 0.000 0.000 0.203 50 E C 2.504 178.614 176.600 -0.817 0.000 1.022 50 E CA 2.269 58.191 56.400 -0.797 0.000 0.823 50 E CB -1.389 28.063 29.700 -0.413 0.000 0.744 50 E HN 0.899 nan 8.360 nan 0.000 0.456 51 E N 0.612 120.550 120.200 -0.435 0.000 2.118 51 E HA -0.256 4.094 4.350 0.000 0.000 0.195 51 E C 1.873 178.288 176.600 -0.309 0.000 0.992 51 E CA 1.750 57.963 56.400 -0.311 0.000 0.804 51 E CB -0.884 28.707 29.700 -0.181 0.000 0.741 51 E HN 0.643 nan 8.360 nan 0.000 0.458 52 D N -0.179 120.008 120.400 -0.355 0.000 2.077 52 D HA -0.127 4.513 4.640 0.000 0.000 0.197 52 D C 2.157 178.129 176.300 -0.546 0.000 0.983 52 D CA 1.587 55.337 54.000 -0.417 0.000 0.841 52 D CB -0.758 39.745 40.800 -0.496 0.000 0.992 52 D HN 0.861 nan 8.370 nan 0.000 0.450 53 W N 1.954 122.934 121.300 -0.532 0.000 2.425 53 W HA -0.101 4.559 4.660 0.000 0.000 0.277 53 W C 1.442 178.043 176.519 0.136 0.000 1.231 53 W CA 1.600 58.785 57.345 -0.266 0.000 1.248 53 W CB -1.549 27.817 29.460 -0.157 0.000 1.117 53 W HN -0.036 nan 8.180 nan 0.000 0.568 54 T N -0.823 113.591 114.554 -0.235 0.000 3.051 54 T HA 0.207 4.557 4.350 0.000 0.000 0.269 54 T C 1.725 176.350 174.700 -0.126 0.000 1.127 54 T CA 1.144 63.172 62.100 -0.120 0.000 1.107 54 T CB -0.391 68.263 68.868 -0.357 0.000 0.898 54 T HN 0.174 nan 8.240 nan 0.000 0.517 55 A N 2.098 124.892 122.820 -0.044 0.000 2.379 55 A HA 0.223 4.543 4.320 0.000 0.000 0.236 55 A C 0.855 178.490 177.584 0.085 0.000 1.272 55 A CA -0.709 51.314 52.037 -0.024 0.000 0.886 55 A CB -0.862 18.149 19.000 0.019 0.000 0.962 55 A HN 0.851 nan 8.150 nan 0.000 0.504 56 H N -0.772 118.473 119.070 0.292 0.000 2.998 56 H HA 0.170 4.726 4.556 0.000 0.000 0.353 56 H C 0.262 175.691 175.328 0.169 0.000 1.099 56 H CA 0.047 56.265 56.048 0.283 0.000 1.393 56 H CB 0.785 30.733 29.762 0.309 0.000 1.343 56 H HN 0.187 nan 8.280 nan 0.000 0.609 57 R N 1.648 122.295 120.500 0.245 0.000 2.128 57 R HA 0.051 4.391 4.340 0.000 0.000 0.211 57 R C 0.488 176.907 176.300 0.199 0.000 1.067 57 R CA 0.334 56.528 56.100 0.156 0.000 1.010 57 R CB -0.587 29.800 30.300 0.146 0.000 0.922 57 R HN 0.565 nan 8.270 nan 0.000 0.457 58 T N 3.129 117.845 114.554 0.270 0.000 2.934 58 T HA 0.077 4.427 4.350 0.000 0.000 0.306 58 T C 0.444 175.306 174.700 0.269 0.000 1.042 58 T CA 0.168 62.399 62.100 0.219 0.000 1.145 58 T CB 0.491 69.448 68.868 0.148 0.000 0.982 58 T HN -0.120 nan 8.240 nan 0.000 0.544 59 R N 1.979 122.576 120.500 0.161 0.000 2.459 59 R HA 0.546 4.886 4.340 0.000 0.000 0.281 59 R C -0.148 176.221 176.300 0.116 0.000 1.050 59 R CA -0.743 55.442 56.100 0.142 0.000 1.055 59 R CB 0.333 30.683 30.300 0.083 0.000 1.045 59 R HN 0.584 nan 8.270 nan 0.000 0.495 60 I N 2.325 122.971 120.570 0.126 0.000 2.389 60 I HA 0.304 4.474 4.170 0.000 0.000 0.288 60 I C -0.611 175.544 176.117 0.063 0.000 0.999 60 I CA -1.024 60.328 61.300 0.088 0.000 1.129 60 I CB 1.892 39.955 38.000 0.105 0.000 1.288 60 I HN 0.090 nan 8.210 nan 0.000 0.444 61 V N 5.478 125.414 119.914 0.037 0.000 2.394 61 V HA 0.340 4.460 4.120 0.000 0.000 0.282 61 V C -0.284 175.834 176.094 0.040 0.000 1.031 61 V CA -0.436 61.881 62.300 0.028 0.000 0.881 61 V CB 1.392 33.212 31.823 -0.003 0.000 0.982 61 V HN 0.791 nan 8.190 nan 0.000 0.451 62 C N 3.242 122.573 119.300 0.053 0.000 2.408 62 C HA 0.561 5.021 4.460 0.000 0.000 0.321 62 C C 0.714 175.746 174.990 0.069 0.000 1.245 62 C CA -0.587 58.467 59.018 0.060 0.000 1.523 62 C CB 1.279 29.058 27.740 0.066 0.000 2.178 62 C HN 0.881 nan 8.230 nan 0.000 0.488 63 T N 5.730 120.326 114.554 0.070 0.000 2.780 63 T HA 0.263 4.613 4.350 0.000 0.000 0.294 63 T C 0.451 175.206 174.700 0.092 0.000 0.949 63 T CA -0.234 61.916 62.100 0.084 0.000 1.074 63 T CB 0.311 69.228 68.868 0.082 0.000 0.910 63 T HN 0.460 nan 8.240 nan 0.000 0.501 64 M N 2.846 122.511 119.600 0.109 0.000 2.240 64 M HA 0.536 5.016 4.480 0.000 0.000 0.333 64 M C 0.910 177.273 176.300 0.106 0.000 1.110 64 M CA 0.068 55.435 55.300 0.112 0.000 1.173 64 M CB 0.382 33.065 32.600 0.138 0.000 1.458 64 M HN 0.918 nan 8.290 nan 0.000 0.458 65 G N 2.108 110.969 108.800 0.101 0.000 2.342 65 G HA2 0.395 4.355 3.960 0.000 0.000 0.297 65 G HA3 0.395 4.355 3.960 0.000 0.000 0.297 65 G C -2.899 172.065 174.900 0.106 0.000 1.313 65 G CA -0.705 44.443 45.100 0.080 0.000 0.830 65 G HN 0.331 nan 8.290 nan 0.000 0.506 66 P HA -0.005 nan 4.420 nan 0.000 0.218 66 P C 2.010 179.377 177.300 0.112 0.000 1.148 66 P CA 2.210 65.349 63.100 0.065 0.000 0.822 66 P CB 0.154 31.831 31.700 -0.039 0.000 0.784 67 A N -0.633 122.229 122.820 0.070 0.000 2.067 67 A HA -0.132 4.188 4.320 0.000 0.000 0.219 67 A C 1.713 179.354 177.584 0.094 0.000 1.158 67 A CA 1.536 53.608 52.037 0.059 0.000 0.661 67 A CB -1.325 17.689 19.000 0.023 0.000 0.801 67 A HN 0.455 nan 8.150 nan 0.000 0.452 68 C N -4.616 114.758 119.300 0.122 0.000 2.778 68 C HA 0.442 4.902 4.460 0.000 0.000 0.252 68 C C 1.212 176.280 174.990 0.129 0.000 1.693 68 C CA -0.960 58.122 59.018 0.106 0.000 1.724 68 C CB -2.236 25.548 27.740 0.074 0.000 3.153 68 C HN 0.650 nan 8.230 nan 0.000 0.493 69 W N 3.782 125.083 121.300 0.001 0.000 2.358 69 W HA 0.014 4.674 4.660 0.000 0.000 0.303 69 W C 0.833 177.357 176.519 0.009 0.000 1.208 69 W CA 1.789 59.134 57.345 0.000 0.000 1.274 69 W CB -0.124 29.328 29.460 -0.013 0.000 1.138 69 W HN 0.595 nan 8.180 nan 0.000 0.515 70 N N 0.510 118.998 118.700 -0.354 0.000 2.508 70 N HA -0.003 4.737 4.740 0.000 0.000 0.285 70 N C 0.795 176.084 175.510 -0.369 0.000 1.144 70 N CA 0.368 52.970 53.050 -0.747 0.000 0.978 70 N CB 1.357 39.446 38.487 -0.663 0.000 1.180 70 N HN 0.063 nan 8.380 nan 0.000 0.484 71 V N 1.063 120.752 119.914 -0.374 0.000 2.324 71 V HA -0.300 3.820 4.120 0.000 0.000 0.250 71 V C 2.038 178.061 176.094 -0.118 0.000 1.060 71 V CA 2.461 64.638 62.300 -0.204 0.000 1.042 71 V CB -1.062 30.655 31.823 -0.176 0.000 0.650 71 V HN 0.846 nan 8.190 nan 0.000 0.450 72 D N 0.131 120.466 120.400 -0.108 0.000 2.123 72 D HA -0.210 4.430 4.640 0.000 0.000 0.196 72 D C 2.275 178.561 176.300 -0.024 0.000 0.992 72 D CA 1.954 55.924 54.000 -0.050 0.000 0.833 72 D CB -0.132 40.648 40.800 -0.033 0.000 0.954 72 D HN 0.546 nan 8.370 nan 0.000 0.455 73 T N -1.757 112.782 114.554 -0.024 0.000 2.985 73 T HA -0.021 4.329 4.350 0.000 0.000 0.266 73 T C 2.207 176.913 174.700 0.010 0.000 1.076 73 T CA 0.513 62.618 62.100 0.008 0.000 1.135 73 T CB -0.468 68.418 68.868 0.029 0.000 0.890 73 T HN 0.182 nan 8.240 nan 0.000 0.480 74 L N 0.756 121.969 121.223 -0.016 0.000 2.046 74 L HA -0.035 4.305 4.340 0.000 0.000 0.208 74 L C 2.955 179.830 176.870 0.008 0.000 1.077 74 L CA 0.989 55.827 54.840 -0.003 0.000 0.747 74 L CB -0.669 41.373 42.059 -0.027 0.000 0.896 74 L HN 0.176 nan 8.230 nan 0.000 0.432 75 V N 0.057 119.968 119.914 -0.004 0.000 2.287 75 V HA -0.322 3.798 4.120 0.000 0.000 0.248 75 V C 2.466 178.575 176.094 0.024 0.000 1.053 75 V CA 1.865 64.168 62.300 0.005 0.000 1.027 75 V CB -0.526 31.293 31.823 -0.006 0.000 0.646 75 V HN 0.423 nan 8.190 nan 0.000 0.447 76 K N -0.811 119.607 120.400 0.029 0.000 2.152 76 K HA -0.154 4.166 4.320 0.000 0.000 0.206 76 K C 2.101 178.742 176.600 0.069 0.000 1.048 76 K CA 1.567 57.884 56.287 0.050 0.000 0.933 76 K CB -0.231 32.300 32.500 0.051 0.000 0.721 76 K HN 0.422 nan 8.250 nan 0.000 0.447 77 M N 0.133 119.771 119.600 0.062 0.000 2.236 77 M HA -0.073 4.407 4.480 0.000 0.000 0.266 77 M C 1.992 178.341 176.300 0.082 0.000 1.070 77 M CA 1.231 56.577 55.300 0.076 0.000 1.137 77 M CB -0.105 32.535 32.600 0.066 0.000 1.378 77 M HN 0.084 nan 8.290 nan 0.000 0.426 78 I N 0.464 121.072 120.570 0.063 0.000 2.127 78 I HA -0.335 3.835 4.170 0.000 0.000 0.241 78 I C 1.771 177.929 176.117 0.069 0.000 1.075 78 I CA 1.264 62.601 61.300 0.060 0.000 1.334 78 I CB -0.615 37.409 38.000 0.039 0.000 1.040 78 I HN 0.261 nan 8.210 nan 0.000 0.405 79 D N 1.040 121.477 120.400 0.063 0.000 2.178 79 D HA -0.144 4.496 4.640 0.000 0.000 0.201 79 D C 2.137 178.504 176.300 0.111 0.000 0.980 79 D CA 1.484 55.520 54.000 0.060 0.000 0.842 79 D CB -0.144 40.685 40.800 0.048 0.000 0.948 79 D HN 0.393 nan 8.370 nan 0.000 0.472 80 A N -0.464 122.452 122.820 0.159 0.000 2.067 80 A HA 0.348 4.668 4.320 0.000 0.000 0.217 80 A C 1.831 179.603 177.584 0.313 0.000 1.156 80 A CA 1.521 53.716 52.037 0.264 0.000 0.683 80 A CB 0.116 19.238 19.000 0.203 0.000 0.808 80 A HN 0.311 nan 8.150 nan 0.000 0.455 81 G N -2.071 106.865 108.800 0.227 0.000 2.370 81 G HA2 -0.107 3.853 3.960 0.000 0.000 0.174 81 G HA3 -0.107 3.853 3.960 0.000 0.000 0.174 81 G C 0.197 175.212 174.900 0.191 0.000 1.002 81 G CA -0.011 45.246 45.100 0.262 0.000 0.730 81 G HN 0.514 nan 8.290 nan 0.000 0.497 82 M N 1.313 120.994 119.600 0.136 0.000 2.269 82 M HA 0.388 4.868 4.480 0.000 0.000 0.350 82 M C 0.894 177.251 176.300 0.095 0.000 1.429 82 M CA 0.976 56.339 55.300 0.106 0.000 1.063 82 M CB 0.105 32.757 32.600 0.086 0.000 1.841 82 M HN 0.218 nan 8.290 nan 0.000 0.455 83 N N 2.710 121.466 118.700 0.093 0.000 2.382 83 N HA 0.205 4.945 4.740 0.000 0.000 0.200 83 N C -1.115 174.444 175.510 0.081 0.000 1.122 83 N CA -0.266 52.834 53.050 0.083 0.000 0.870 83 N CB 1.071 39.611 38.487 0.087 0.000 1.176 83 N HN 0.397 nan 8.380 nan 0.000 0.474 84 V N 0.872 120.829 119.914 0.073 0.000 2.760 84 V HA 0.370 4.490 4.120 0.000 0.000 0.309 84 V C -0.917 175.221 176.094 0.073 0.000 1.077 84 V CA -0.997 61.346 62.300 0.071 0.000 0.910 84 V CB 2.069 33.906 31.823 0.023 0.000 1.008 84 V HN 0.099 nan 8.190 nan 0.000 0.424 85 C N 4.361 123.716 119.300 0.093 0.000 2.251 85 C HA 0.547 5.007 4.460 0.000 0.000 0.323 85 C C 0.543 175.600 174.990 0.112 0.000 1.241 85 C CA -0.728 58.350 59.018 0.100 0.000 1.601 85 C CB 0.034 27.838 27.740 0.108 0.000 2.251 85 C HN 0.924 nan 8.230 nan 0.000 0.488 86 R N 3.666 124.225 120.500 0.099 0.000 2.234 86 R HA 0.519 4.859 4.340 0.000 0.000 0.324 86 R C -1.039 175.342 176.300 0.136 0.000 1.054 86 R CA -0.306 55.856 56.100 0.103 0.000 0.912 86 R CB 0.327 30.673 30.300 0.076 0.000 1.030 86 R HN 0.781 nan 8.270 nan 0.000 0.455 87 L N 4.594 125.913 121.223 0.159 0.000 2.259 87 L HA 0.255 4.595 4.340 0.000 0.000 0.288 87 L C 0.078 177.053 176.870 0.174 0.000 1.051 87 L CA -0.795 54.157 54.840 0.186 0.000 0.824 87 L CB 0.998 43.176 42.059 0.199 0.000 1.206 87 L HN 0.591 nan 8.230 nan 0.000 0.429 88 N N 2.821 121.627 118.700 0.177 0.000 2.421 88 N HA 0.060 4.800 4.740 0.000 0.000 0.260 88 N C 0.281 175.858 175.510 0.111 0.000 1.173 88 N CA -0.031 53.106 53.050 0.145 0.000 0.960 88 N CB 0.269 38.833 38.487 0.129 0.000 1.273 88 N HN 0.326 nan 8.380 nan 0.000 0.497 89 F N 1.193 121.063 119.950 -0.134 0.000 2.795 89 F HA 0.070 4.597 4.527 0.000 0.000 0.303 89 F C 2.059 177.817 175.800 -0.070 0.000 1.186 89 F CA 0.136 58.055 58.000 -0.134 0.000 1.415 89 F CB -0.083 38.784 39.000 -0.222 0.000 1.106 89 F HN 0.434 nan 8.300 nan 0.000 0.558 90 S N -1.458 114.220 115.700 -0.037 0.000 2.447 90 S HA -0.081 4.389 4.470 0.000 0.000 0.233 90 S C 0.485 174.847 174.600 -0.397 0.000 1.006 90 S CA 0.872 58.919 58.200 -0.255 0.000 0.957 90 S CB -0.294 62.641 63.200 -0.442 0.000 0.773 90 S HN 0.305 nan 8.310 nan 0.000 0.507 91 H N -1.074 118.027 119.070 0.051 0.000 2.907 91 H HA 0.579 5.135 4.556 0.000 0.000 0.361 91 H C 0.653 175.970 175.328 -0.018 0.000 1.194 91 H CA -0.091 55.962 56.048 0.010 0.000 1.152 91 H CB 0.954 30.709 29.762 -0.011 0.000 1.867 91 H HN 0.300 nan 8.280 nan 0.000 0.561 92 G N 0.883 109.711 108.800 0.045 0.000 2.796 92 G HA2 -0.048 3.912 3.960 0.000 0.000 0.571 92 G HA3 -0.048 3.912 3.960 0.000 0.000 0.571 92 G C -0.998 173.864 174.900 -0.065 0.000 1.370 92 G CA 0.038 45.042 45.100 -0.159 0.000 0.856 92 G HN 0.959 nan 8.290 nan 0.000 0.538 93 D N -3.459 116.905 120.400 -0.060 0.000 2.744 93 D HA 0.530 5.170 4.640 0.000 0.000 0.304 93 D C 0.972 177.407 176.300 0.227 0.000 1.179 93 D CA -0.283 53.785 54.000 0.114 0.000 1.024 93 D CB 0.134 40.996 40.800 0.103 0.000 1.453 93 D HN 0.507 nan 8.370 nan 0.000 0.529 94 H N -0.626 118.551 119.070 0.177 0.000 2.387 94 H HA -0.062 4.494 4.556 0.000 0.000 0.299 94 H C 1.030 176.562 175.328 0.341 0.000 1.090 94 H CA 1.303 57.550 56.048 0.330 0.000 1.332 94 H CB 0.433 30.442 29.762 0.412 0.000 1.386 94 H HN 0.497 nan 8.280 nan 0.000 0.516 95 E N 0.076 120.468 120.200 0.320 0.000 2.051 95 E HA -0.142 4.208 4.350 0.000 0.000 0.192 95 E C 2.546 179.239 176.600 0.155 0.000 0.991 95 E CA 1.792 58.322 56.400 0.216 0.000 0.799 95 E CB 0.008 29.793 29.700 0.142 0.000 0.748 95 E HN 0.525 nan 8.360 nan 0.000 0.449 96 T N -0.889 113.698 114.554 0.054 0.000 2.777 96 T HA -0.163 4.187 4.350 0.000 0.000 0.266 96 T C 1.783 176.443 174.700 -0.067 0.000 1.040 96 T CA 1.084 63.154 62.100 -0.051 0.000 1.141 96 T CB -0.379 68.377 68.868 -0.186 0.000 0.868 96 T HN 0.177 nan 8.240 nan 0.000 0.444 97 H N 1.264 120.308 119.070 -0.043 0.000 2.457 97 H HA 0.291 4.847 4.556 0.000 0.000 0.294 97 H C 2.723 178.249 175.328 0.329 0.000 1.064 97 H CA 1.144 57.163 56.048 -0.049 0.000 1.330 97 H CB -0.510 28.892 29.762 -0.600 0.000 1.395 97 H HN 0.584 nan 8.280 nan 0.000 0.541 98 A N 1.448 124.594 122.820 0.544 0.000 1.933 98 A HA -0.186 4.134 4.320 0.000 0.000 0.218 98 A C 2.501 180.226 177.584 0.235 0.000 1.175 98 A CA 1.208 53.493 52.037 0.413 0.000 0.628 98 A CB -0.339 18.845 19.000 0.307 0.000 0.814 98 A HN 0.327 nan 8.150 nan 0.000 0.444 99 R N -0.929 119.686 120.500 0.191 0.000 2.081 99 R HA -0.085 4.255 4.340 0.000 0.000 0.235 99 R C 2.275 178.655 176.300 0.133 0.000 1.131 99 R CA 1.801 57.991 56.100 0.150 0.000 0.960 99 R CB -0.866 29.536 30.300 0.170 0.000 0.856 99 R HN 0.508 nan 8.270 nan 0.000 0.436 100 T N 0.882 115.530 114.554 0.157 0.000 2.684 100 T HA -0.119 4.231 4.350 0.000 0.000 0.267 100 T C 2.035 176.817 174.700 0.136 0.000 1.036 100 T CA 1.482 63.666 62.100 0.140 0.000 1.148 100 T CB -0.234 68.736 68.868 0.169 0.000 0.863 100 T HN -0.006 nan 8.240 nan 0.000 0.436 101 V N 1.534 121.569 119.914 0.201 0.000 2.332 101 V HA -0.216 3.904 4.120 0.000 0.000 0.248 101 V C 2.671 178.814 176.094 0.081 0.000 1.055 101 V CA 1.752 64.149 62.300 0.162 0.000 1.038 101 V CB -0.668 31.276 31.823 0.201 0.000 0.651 101 V HN 0.499 nan 8.190 nan 0.000 0.450 102 Q N -0.155 119.687 119.800 0.071 0.000 2.170 102 Q HA -0.222 4.118 4.340 0.000 0.000 0.203 102 Q C 2.109 178.108 176.000 -0.001 0.000 0.976 102 Q CA 1.558 57.379 55.803 0.031 0.000 0.858 102 Q CB -0.062 28.698 28.738 0.035 0.000 0.907 102 Q HN 0.663 nan 8.270 nan 0.000 0.433 103 N N 0.456 119.146 118.700 -0.017 0.000 2.216 103 N HA -0.104 4.636 4.740 0.000 0.000 0.183 103 N C 1.806 177.286 175.510 -0.049 0.000 1.017 103 N CA 0.809 53.812 53.050 -0.079 0.000 0.861 103 N CB -0.168 38.223 38.487 -0.161 0.000 0.986 103 N HN 0.267 nan 8.380 nan 0.000 0.428 104 I N 1.742 122.310 120.570 -0.003 0.000 2.163 104 I HA -0.238 3.932 4.170 0.000 0.000 0.243 104 I C 2.067 178.187 176.117 0.005 0.000 1.085 104 I CA 1.280 62.589 61.300 0.014 0.000 1.347 104 I CB -1.213 36.817 38.000 0.051 0.000 1.044 104 I HN 0.218 nan 8.210 nan 0.000 0.408 105 Q N 0.163 119.967 119.800 0.006 0.000 2.170 105 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 105 Q C 2.136 178.128 176.000 -0.013 0.000 0.976 105 Q CA 1.097 56.899 55.803 -0.002 0.000 0.858 105 Q CB 0.012 28.749 28.738 -0.001 0.000 0.907 105 Q HN 0.462 nan 8.270 nan 0.000 0.433 106 E N 0.441 120.627 120.200 -0.024 0.000 2.072 106 E HA -0.105 4.245 4.350 0.000 0.000 0.190 106 E C 2.008 178.588 176.600 -0.034 0.000 0.982 106 E CA 1.019 57.399 56.400 -0.034 0.000 0.803 106 E CB -0.266 29.403 29.700 -0.052 0.000 0.755 106 E HN 0.334 nan 8.360 nan 0.000 0.453 107 A N 1.245 124.043 122.820 -0.037 0.000 1.917 107 A HA -0.195 4.125 4.320 0.000 0.000 0.219 107 A C 2.274 179.850 177.584 -0.014 0.000 1.182 107 A CA 1.899 53.919 52.037 -0.028 0.000 0.633 107 A CB -0.608 18.378 19.000 -0.024 0.000 0.819 107 A HN 0.200 nan 8.150 nan 0.000 0.448 108 M N -1.187 118.407 119.600 -0.008 0.000 2.374 108 M HA -0.111 4.369 4.480 0.000 0.000 0.264 108 M C 1.902 178.196 176.300 -0.009 0.000 1.067 108 M CA 1.260 56.558 55.300 -0.004 0.000 1.103 108 M CB -0.195 32.405 32.600 -0.000 0.000 1.402 108 M HN 0.335 nan 8.290 nan 0.000 0.444 109 K N -0.001 120.391 120.400 -0.013 0.000 2.217 109 K HA -0.099 4.221 4.320 0.000 0.000 0.202 109 K C 1.879 178.470 176.600 -0.014 0.000 1.051 109 K CA 0.925 57.203 56.287 -0.014 0.000 0.952 109 K CB 0.068 32.559 32.500 -0.016 0.000 0.736 109 K HN 0.451 nan 8.250 nan 0.000 0.453 110 Q N -0.075 119.717 119.800 -0.014 0.000 2.331 110 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 110 Q C 0.095 176.089 176.000 -0.010 0.000 0.944 110 Q CA 0.625 56.420 55.803 -0.013 0.000 0.892 110 Q CB 0.509 29.237 28.738 -0.015 0.000 0.983 110 Q HN 0.009 nan 8.270 nan 0.000 0.482 111 R N 0.676 121.171 120.500 -0.008 0.000 2.494 111 R HA 0.218 4.558 4.340 0.000 0.000 0.284 111 R C -2.289 174.007 176.300 -0.007 0.000 1.525 111 R CA -1.675 54.421 56.100 -0.006 0.000 1.460 111 R CB 0.923 31.223 30.300 -0.001 0.000 1.134 111 R HN 0.019 nan 8.270 nan 0.000 0.592 112 P HA 0.006 nan 4.420 nan 0.000 0.233 112 P C 0.552 177.845 177.300 -0.012 0.000 1.167 112 P CA 0.761 63.855 63.100 -0.011 0.000 0.770 112 P CB 0.498 32.191 31.700 -0.013 0.000 0.837 113 E N -0.618 119.575 120.200 -0.011 0.000 2.400 113 E HA 0.169 4.519 4.350 0.000 0.000 0.195 113 E C 0.615 177.211 176.600 -0.007 0.000 1.012 113 E CA -0.232 56.161 56.400 -0.011 0.000 0.875 113 E CB 0.054 29.746 29.700 -0.014 0.000 0.859 113 E HN 0.119 nan 8.360 nan 0.000 0.498 114 A N 1.525 124.345 122.820 -0.002 0.000 2.366 114 A HA 0.308 4.628 4.320 0.000 0.000 0.272 114 A C 0.122 177.711 177.584 0.009 0.000 1.135 114 A CA -0.280 51.761 52.037 0.007 0.000 0.804 114 A CB 0.365 19.373 19.000 0.013 0.000 1.064 114 A HN 0.004 nan 8.150 nan 0.000 0.499 115 R N 3.283 123.791 120.500 0.014 0.000 2.983 115 R HA 0.231 4.571 4.340 0.000 0.000 0.300 115 R C -0.884 175.436 176.300 0.034 0.000 1.367 115 R CA -0.267 55.841 56.100 0.014 0.000 1.564 115 R CB -0.122 30.179 30.300 0.002 0.000 1.314 115 R HN 0.748 nan 8.270 nan 0.000 0.622 116 L N 1.307 122.555 121.223 0.042 0.000 2.578 116 L HA 0.052 4.392 4.340 0.000 0.000 0.279 116 L C 0.966 177.886 176.870 0.084 0.000 1.227 116 L CA 0.237 55.115 54.840 0.065 0.000 0.900 116 L CB 0.291 42.386 42.059 0.060 0.000 1.144 116 L HN 0.271 nan 8.230 nan 0.000 0.496 117 A N 5.610 128.506 122.820 0.127 0.000 2.293 117 A HA 0.723 5.043 4.320 0.000 0.000 0.302 117 A C -0.358 177.338 177.584 0.187 0.000 1.119 117 A CA -0.506 51.644 52.037 0.188 0.000 0.823 117 A CB 0.528 19.741 19.000 0.355 0.000 1.097 117 A HN 0.649 nan 8.150 nan 0.000 0.491 118 I N 1.507 122.200 120.570 0.204 0.000 2.362 118 I HA 0.338 4.508 4.170 0.000 0.000 0.289 118 I C -0.709 175.556 176.117 0.248 0.000 0.994 118 I CA -0.284 61.131 61.300 0.192 0.000 1.158 118 I CB 1.571 39.665 38.000 0.157 0.000 1.315 118 I HN 0.577 nan 8.210 nan 0.000 0.451 119 L N 7.568 128.918 121.223 0.211 0.000 2.298 119 L HA 0.525 4.865 4.340 0.000 0.000 0.284 119 L C -0.940 176.008 176.870 0.130 0.000 1.013 119 L CA -0.510 54.448 54.840 0.196 0.000 0.824 119 L CB 1.424 43.545 42.059 0.104 0.000 1.221 119 L HN 0.569 nan 8.230 nan 0.000 0.418 120 L N 5.091 126.362 121.223 0.081 0.000 2.281 120 L HA 0.345 4.685 4.340 0.000 0.000 0.285 120 L C -0.734 176.121 176.870 -0.026 0.000 1.074 120 L CA -0.169 54.652 54.840 -0.031 0.000 0.817 120 L CB 0.647 42.578 42.059 -0.213 0.000 1.168 120 L HN 0.635 nan 8.230 nan 0.000 0.434 121 D N 4.142 124.556 120.400 0.024 0.000 2.392 121 D HA 0.163 4.803 4.640 0.000 0.000 0.228 121 D C -0.136 176.184 176.300 0.034 0.000 1.074 121 D CA -0.251 53.770 54.000 0.034 0.000 0.838 121 D CB 1.323 42.160 40.800 0.061 0.000 1.067 121 D HN 0.601 nan 8.370 nan 0.000 0.511 122 T N 0.914 115.467 114.554 -0.002 0.000 2.900 122 T HA 0.089 4.439 4.350 0.000 0.000 0.307 122 T C 1.326 176.050 174.700 0.041 0.000 1.065 122 T CA -0.423 61.679 62.100 0.002 0.000 1.105 122 T CB 1.939 70.800 68.868 -0.011 0.000 0.979 122 T HN 0.407 nan 8.240 nan 0.000 0.544 123 K N 1.944 122.376 120.400 0.054 0.000 1.984 123 K HA 0.133 4.453 4.320 0.000 0.000 0.209 123 K C 1.300 177.900 176.600 -0.000 0.000 1.046 123 K CA 1.260 57.557 56.287 0.018 0.000 0.934 123 K CB -1.125 31.392 32.500 0.028 0.000 0.717 123 K HN 1.149 nan 8.250 nan 0.000 0.438 124 G N 0.778 109.585 108.800 0.012 0.000 2.752 124 G HA2 -0.225 3.735 3.960 0.000 0.000 0.234 124 G HA3 -0.225 3.735 3.960 0.000 0.000 0.234 124 G C -2.525 172.339 174.900 -0.060 0.000 1.367 124 G CA -0.279 44.822 45.100 0.002 0.000 0.879 124 G HN 0.324 nan 8.290 nan 0.000 0.563 125 P HA 0.328 nan 4.420 nan 0.000 0.268 125 P C -0.396 176.716 177.300 -0.314 0.000 1.205 125 P CA 0.559 63.533 63.100 -0.210 0.000 0.771 125 P CB 0.997 32.541 31.700 -0.260 0.000 0.858 126 E N 1.659 121.701 120.200 -0.262 0.000 2.314 126 E HA 0.536 4.886 4.350 0.000 0.000 0.272 126 E C -0.665 175.794 176.600 -0.236 0.000 0.884 126 E CA -0.790 55.462 56.400 -0.248 0.000 0.753 126 E CB 1.989 31.598 29.700 -0.152 0.000 1.213 126 E HN 0.387 nan 8.360 nan 0.000 0.432 127 I N 2.152 122.589 120.570 -0.222 0.000 2.433 127 I HA 0.503 4.673 4.170 0.000 0.000 0.292 127 I C -0.243 175.827 176.117 -0.079 0.000 1.001 127 I CA -0.593 60.618 61.300 -0.149 0.000 1.119 127 I CB 1.691 39.595 38.000 -0.161 0.000 1.289 127 I HN 0.242 nan 8.210 nan 0.000 0.438 128 R N 2.292 122.770 120.500 -0.035 0.000 2.771 128 R HA 0.500 4.840 4.340 0.000 0.000 0.274 128 R C -0.538 175.824 176.300 0.103 0.000 0.987 128 R CA -0.751 55.357 56.100 0.014 0.000 0.908 128 R CB 2.541 32.844 30.300 0.005 0.000 1.213 128 R HN 0.760 nan 8.270 nan 0.000 0.468 129 T N -1.006 113.588 114.554 0.066 0.000 2.766 129 T HA 0.374 4.724 4.350 0.000 0.000 0.295 129 T C 0.837 175.539 174.700 0.002 0.000 1.024 129 T CA -0.378 61.756 62.100 0.057 0.000 1.018 129 T CB 1.171 70.035 68.868 -0.007 0.000 1.002 129 T HN 0.610 nan 8.240 nan 0.000 0.532 130 G N -0.185 108.509 108.800 -0.176 0.000 2.630 130 G HA2 0.556 4.516 3.960 0.000 0.000 0.223 130 G HA3 0.556 4.516 3.960 0.000 0.000 0.223 130 G C -0.849 173.712 174.900 -0.565 0.000 1.434 130 G CA -1.126 43.578 45.100 -0.660 0.000 1.057 130 G HN 0.623 nan 8.290 nan 0.000 0.570 131 F N -0.522 119.266 119.950 -0.271 0.000 2.377 131 F HA 0.572 5.099 4.527 0.000 0.000 0.328 131 F C 0.527 176.235 175.800 -0.154 0.000 1.094 131 F CA -0.387 57.510 58.000 -0.173 0.000 1.093 131 F CB 1.453 40.341 39.000 -0.187 0.000 1.214 131 F HN -0.030 nan 8.300 nan 0.000 0.518 132 L N 1.753 123.009 121.223 0.055 0.000 2.330 132 L HA 0.399 4.739 4.340 0.000 0.000 0.271 132 L C 0.109 176.930 176.870 -0.081 0.000 1.013 132 L CA -1.211 53.620 54.840 -0.015 0.000 0.816 132 L CB 1.655 43.714 42.059 0.000 0.000 1.287 132 L HN 0.508 nan 8.230 nan 0.000 0.435 133 K N 1.759 122.119 120.400 -0.067 0.000 2.489 133 K HA -0.084 4.236 4.320 0.000 0.000 0.278 133 K C -0.179 176.368 176.600 -0.088 0.000 1.000 133 K CA 0.374 56.609 56.287 -0.085 0.000 1.012 133 K CB 0.222 32.693 32.500 -0.049 0.000 0.903 133 K HN 0.623 nan 8.250 nan 0.000 0.485 134 D N 3.225 123.554 120.400 -0.118 0.000 2.931 134 D HA -0.237 4.403 4.640 0.000 0.000 0.228 134 D C -0.147 176.189 176.300 0.060 0.000 1.180 134 D CA 1.303 55.285 54.000 -0.031 0.000 0.784 134 D CB -1.131 39.679 40.800 0.017 0.000 1.093 134 D HN 0.852 nan 8.370 nan 0.000 0.421 135 H N -4.577 114.513 119.070 0.032 0.000 3.010 135 H HA -0.220 4.336 4.556 0.000 0.000 0.272 135 H C 0.983 176.333 175.328 0.036 0.000 1.151 135 H CA 1.716 57.795 56.048 0.052 0.000 1.159 135 H CB -2.203 27.589 29.762 0.049 0.000 1.295 135 H HN 0.661 nan 8.280 nan 0.000 0.344 136 K N 1.609 122.059 120.400 0.083 0.000 2.297 136 K HA 0.439 4.759 4.320 0.000 0.000 0.286 136 K C -2.355 174.269 176.600 0.040 0.000 1.053 136 K CA -1.348 54.973 56.287 0.058 0.000 0.940 136 K CB 0.211 32.732 32.500 0.035 0.000 1.019 136 K HN -0.015 nan 8.250 nan 0.000 0.475 137 P HA 0.272 nan 4.420 nan 0.000 0.269 137 P C -0.287 177.023 177.300 0.017 0.000 1.215 137 P CA -0.332 62.785 63.100 0.027 0.000 0.780 137 P CB 0.304 32.020 31.700 0.026 0.000 0.898 138 I N -1.973 118.605 120.570 0.012 0.000 2.530 138 I HA 0.664 4.834 4.170 0.000 0.000 0.297 138 I C -0.295 175.827 176.117 0.008 0.000 1.011 138 I CA -0.774 60.530 61.300 0.008 0.000 1.107 138 I CB 2.274 40.277 38.000 0.004 0.000 1.285 138 I HN 0.214 nan 8.210 nan 0.000 0.436 139 T N 4.717 119.275 114.554 0.007 0.000 2.770 139 T HA 0.699 5.049 4.350 0.000 0.000 0.283 139 T C -0.622 174.082 174.700 0.007 0.000 0.988 139 T CA -0.570 61.534 62.100 0.007 0.000 0.957 139 T CB 0.968 69.840 68.868 0.007 0.000 0.930 139 T HN 0.528 nan 8.240 nan 0.000 0.443 140 L N 2.887 124.114 121.223 0.008 0.000 2.322 140 L HA 0.608 4.948 4.340 0.000 0.000 0.279 140 L C 0.363 177.238 176.870 0.008 0.000 1.036 140 L CA -0.704 54.140 54.840 0.008 0.000 0.807 140 L CB 1.664 43.729 42.059 0.010 0.000 1.226 140 L HN 0.602 nan 8.230 nan 0.000 0.433 141 Q N 1.174 120.978 119.800 0.007 0.000 2.222 141 Q HA 0.272 4.612 4.340 0.000 0.000 0.252 141 Q C -0.660 175.345 176.000 0.008 0.000 0.926 141 Q CA -0.373 55.434 55.803 0.007 0.000 0.899 141 Q CB 1.394 30.135 28.738 0.006 0.000 1.250 141 Q HN 0.474 nan 8.270 nan 0.000 0.441 142 Q N 1.126 120.931 119.800 0.008 0.000 2.283 142 Q HA 0.158 4.498 4.340 0.000 0.000 0.301 142 Q C 0.431 176.436 176.000 0.009 0.000 1.063 142 Q CA 1.298 57.106 55.803 0.009 0.000 0.952 142 Q CB -0.097 28.645 28.738 0.008 0.000 1.166 142 Q HN 0.903 nan 8.270 nan 0.000 0.381 143 G N 2.047 110.853 108.800 0.010 0.000 2.179 143 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 143 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 143 G C 0.104 175.010 174.900 0.010 0.000 0.977 143 G CA 0.063 45.169 45.100 0.010 0.000 0.641 143 G HN 1.006 nan 8.290 nan 0.000 0.533 144 A N -0.014 122.812 122.820 0.010 0.000 2.322 144 A HA 0.731 5.051 4.320 0.000 0.000 0.269 144 A C 0.654 178.245 177.584 0.012 0.000 1.094 144 A CA 0.795 52.838 52.037 0.009 0.000 0.807 144 A CB 0.548 19.553 19.000 0.008 0.000 1.047 144 A HN 0.687 nan 8.150 nan 0.000 0.487 145 T N 1.886 116.447 114.554 0.012 0.000 2.794 145 T HA 0.425 4.775 4.350 0.000 0.000 0.296 145 T C -0.526 174.183 174.700 0.015 0.000 0.949 145 T CA 0.293 62.402 62.100 0.015 0.000 1.101 145 T CB 0.237 69.112 68.868 0.012 0.000 0.905 145 T HN 0.528 nan 8.240 nan 0.000 0.516 146 L N 4.070 125.306 121.223 0.023 0.000 2.372 146 L HA 0.529 4.869 4.340 0.000 0.000 0.274 146 L C -0.300 176.593 176.870 0.038 0.000 0.988 146 L CA -0.668 54.187 54.840 0.024 0.000 0.833 146 L CB 1.365 43.438 42.059 0.024 0.000 1.236 146 L HN 0.450 nan 8.230 nan 0.000 0.410 147 K N 5.438 125.857 120.400 0.032 0.000 2.276 147 K HA 0.510 4.830 4.320 0.000 0.000 0.283 147 K C -1.056 175.581 176.600 0.062 0.000 1.044 147 K CA -0.209 56.109 56.287 0.053 0.000 0.944 147 K CB 0.527 33.032 32.500 0.007 0.000 1.012 147 K HN 0.717 nan 8.250 nan 0.000 0.472 148 I N 6.318 126.945 120.570 0.096 0.000 2.355 148 I HA 0.168 4.338 4.170 0.000 0.000 0.288 148 I C -0.049 176.140 176.117 0.120 0.000 0.999 148 I CA -1.098 60.255 61.300 0.088 0.000 1.163 148 I CB 1.488 39.534 38.000 0.078 0.000 1.316 148 I HN 0.404 nan 8.210 nan 0.000 0.454 149 V N 2.113 122.089 119.914 0.104 0.000 2.966 149 V HA 0.470 4.590 4.120 0.000 0.000 0.317 149 V C 0.559 176.717 176.094 0.107 0.000 1.070 149 V CA -0.169 62.204 62.300 0.121 0.000 1.008 149 V CB 1.569 33.445 31.823 0.087 0.000 1.070 149 V HN 0.716 nan 8.190 nan 0.000 0.457 150 T N 0.422 115.035 114.554 0.098 0.000 3.037 150 T HA 0.094 4.444 4.350 0.000 0.000 0.251 150 T C 0.457 175.222 174.700 0.108 0.000 1.079 150 T CA 0.761 62.908 62.100 0.078 0.000 1.067 150 T CB -0.368 68.513 68.868 0.023 0.000 0.948 150 T HN 0.932 nan 8.240 nan 0.000 0.496 151 D N 0.739 121.200 120.400 0.103 0.000 2.344 151 D HA 0.007 4.647 4.640 0.000 0.000 0.253 151 D C 0.253 176.639 176.300 0.144 0.000 1.255 151 D CA -0.260 53.804 54.000 0.107 0.000 0.894 151 D CB 0.240 41.080 40.800 0.067 0.000 1.067 151 D HN 0.208 nan 8.370 nan 0.000 0.492 152 Y N 3.811 124.140 120.300 0.048 0.000 2.583 152 Y HA 0.004 4.554 4.550 0.000 0.000 0.293 152 Y C 1.322 177.288 175.900 0.109 0.000 1.157 152 Y CA 0.596 58.736 58.100 0.067 0.000 1.315 152 Y CB 0.133 38.629 38.460 0.061 0.000 1.021 152 Y HN 0.400 nan 8.280 nan 0.000 0.536 153 N N 0.018 118.777 118.700 0.099 0.000 2.457 153 N HA -0.068 4.672 4.740 0.000 0.000 0.180 153 N C 0.347 175.858 175.510 0.000 0.000 1.050 153 N CA 0.272 53.350 53.050 0.047 0.000 0.906 153 N CB -0.141 38.377 38.487 0.051 0.000 0.968 153 N HN 0.173 nan 8.380 nan 0.000 0.445 154 L N 2.773 123.990 121.223 -0.009 0.000 2.534 154 L HA 0.051 4.391 4.340 0.000 0.000 0.271 154 L C -0.324 176.526 176.870 -0.034 0.000 1.178 154 L CA 0.204 55.032 54.840 -0.019 0.000 0.907 154 L CB -0.156 41.898 42.059 -0.009 0.000 1.164 154 L HN -0.046 nan 8.230 nan 0.000 0.482 155 I N 5.850 126.402 120.570 -0.030 0.000 2.363 155 I HA 0.164 4.335 4.170 0.000 0.000 0.292 155 I C 1.186 177.283 176.117 -0.032 0.000 1.075 155 I CA -0.117 61.165 61.300 -0.030 0.000 1.333 155 I CB 0.266 38.231 38.000 -0.058 0.000 1.415 155 I HN 0.592 nan 8.210 nan 0.000 0.502 156 G N 5.543 114.326 108.800 -0.029 0.000 2.634 156 G HA2 0.419 4.379 3.960 0.000 0.000 0.255 156 G HA3 0.419 4.379 3.960 0.000 0.000 0.255 156 G C -0.348 174.537 174.900 -0.025 0.000 1.205 156 G CA -0.186 44.897 45.100 -0.028 0.000 0.884 156 G HN 0.734 nan 8.290 nan 0.000 0.549 157 D N -2.655 117.733 120.400 -0.019 0.000 2.895 157 D HA 0.180 4.820 4.640 0.000 0.000 0.320 157 D C 0.850 177.144 176.300 -0.010 0.000 1.249 157 D CA -0.694 53.297 54.000 -0.015 0.000 0.997 157 D CB 0.591 41.380 40.800 -0.017 0.000 1.430 157 D HN 0.343 nan 8.370 nan 0.000 0.558 158 E N -1.253 118.943 120.200 -0.007 0.000 2.204 158 E HA -0.166 4.184 4.350 0.000 0.000 0.195 158 E C 1.425 178.024 176.600 -0.002 0.000 0.990 158 E CA 1.846 58.244 56.400 -0.003 0.000 0.821 158 E CB 0.048 29.747 29.700 -0.002 0.000 0.750 158 E HN 0.555 nan 8.360 nan 0.000 0.477 159 T N -2.926 111.624 114.554 -0.006 0.000 3.010 159 T HA -0.011 4.339 4.350 0.000 0.000 0.252 159 T C 1.004 175.700 174.700 -0.005 0.000 1.047 159 T CA 0.771 62.868 62.100 -0.006 0.000 1.140 159 T CB 0.499 69.359 68.868 -0.013 0.000 0.885 159 T HN 0.029 nan 8.240 nan 0.000 0.464 160 T N 1.487 116.036 114.554 -0.009 0.000 2.881 160 T HA 0.652 5.002 4.350 0.000 0.000 0.290 160 T C -0.754 173.943 174.700 -0.004 0.000 1.000 160 T CA -1.086 61.010 62.100 -0.006 0.000 0.978 160 T CB 1.123 69.980 68.868 -0.019 0.000 0.997 160 T HN 0.563 nan 8.240 nan 0.000 0.443 161 I N 1.621 122.195 120.570 0.006 0.000 3.002 161 I HA 0.983 5.153 4.170 0.000 0.000 0.310 161 I C -0.446 175.679 176.117 0.013 0.000 1.087 161 I CA -1.611 59.688 61.300 -0.001 0.000 1.017 161 I CB 1.892 39.891 38.000 -0.001 0.000 1.226 161 I HN 0.755 nan 8.210 nan 0.000 0.443 162 A N 2.189 125.004 122.820 -0.010 0.000 2.306 162 A HA 0.754 5.074 4.320 0.000 0.000 0.330 162 A C -0.787 176.869 177.584 0.120 0.000 1.146 162 A CA -0.504 51.553 52.037 0.032 0.000 0.827 162 A CB 1.269 20.230 19.000 -0.065 0.000 1.178 162 A HN 0.982 nan 8.150 nan 0.000 0.490 163 C N 1.467 120.908 119.300 0.234 0.000 2.482 163 C HA 0.601 5.061 4.460 0.000 0.000 0.317 163 C C 1.677 176.829 174.990 0.270 0.000 1.197 163 C CA 0.154 59.323 59.018 0.253 0.000 1.432 163 C CB 0.868 28.699 27.740 0.152 0.000 2.062 163 C HN 1.241 nan 8.230 nan 0.000 0.471 164 S N 3.105 118.853 115.700 0.081 0.000 2.474 164 S HA -0.105 4.365 4.470 0.000 0.000 0.235 164 S C 0.469 175.014 174.600 -0.091 0.000 0.997 164 S CA 0.597 58.570 58.200 -0.378 0.000 0.949 164 S CB -0.425 62.435 63.200 -0.566 0.000 0.766 164 S HN 0.924 nan 8.310 nan 0.000 0.517 165 Y N 2.237 122.476 120.300 -0.101 0.000 2.535 165 Y HA 0.516 5.066 4.550 0.000 0.000 0.349 165 Y C 1.415 177.294 175.900 -0.035 0.000 0.992 165 Y CA -0.778 57.278 58.100 -0.073 0.000 1.248 165 Y CB 0.244 38.668 38.460 -0.059 0.000 1.124 165 Y HN 0.150 nan 8.280 nan 0.000 0.520 166 G N 3.401 112.096 108.800 -0.175 0.000 2.448 166 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 166 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 166 G C 1.230 175.914 174.900 -0.360 0.000 1.127 166 G CA 0.638 45.617 45.100 -0.203 0.000 0.766 166 G HN 0.721 nan 8.290 nan 0.000 0.552 167 A N -0.029 122.373 122.820 -0.697 0.000 2.337 167 A HA 0.453 4.773 4.320 0.000 0.000 0.227 167 A C 1.946 179.058 177.584 -0.787 0.000 1.259 167 A CA 0.206 51.855 52.037 -0.647 0.000 0.870 167 A CB -0.125 18.605 19.000 -0.449 0.000 0.927 167 A HN 0.316 nan 8.150 nan 0.000 0.497 168 L N 1.027 121.725 121.223 -0.876 0.000 1.997 168 L HA -0.110 4.230 4.340 0.000 0.000 0.216 168 L C -0.948 175.824 176.870 -0.163 0.000 1.074 168 L CA 2.784 57.414 54.840 -0.350 0.000 0.763 168 L CB -0.985 41.011 42.059 -0.104 0.000 0.890 168 L HN 0.208 nan 8.230 nan 0.000 0.434 169 P HA -0.089 nan 4.420 nan 0.000 0.226 169 P C 0.824 178.050 177.300 -0.123 0.000 1.153 169 P CA 1.039 64.052 63.100 -0.145 0.000 0.777 169 P CB 0.048 31.638 31.700 -0.184 0.000 0.794 170 Q N -1.616 118.108 119.800 -0.127 0.000 2.220 170 Q HA 0.224 4.564 4.340 0.000 0.000 0.205 170 Q C 1.265 177.239 176.000 -0.044 0.000 0.865 170 Q CA 0.309 56.060 55.803 -0.086 0.000 0.960 170 Q CB 0.113 28.797 28.738 -0.090 0.000 1.097 170 Q HN 0.082 nan 8.270 nan 0.000 0.493 171 S N -1.696 113.990 115.700 -0.022 0.000 2.741 171 S HA 0.200 4.670 4.470 0.000 0.000 0.245 171 S C 0.446 175.078 174.600 0.053 0.000 1.083 171 S CA -0.305 57.929 58.200 0.057 0.000 0.873 171 S CB 0.842 64.154 63.200 0.186 0.000 0.814 171 S HN 0.097 nan 8.310 nan 0.000 0.476 172 V N 2.755 122.690 119.914 0.034 0.000 2.644 172 V HA 0.456 4.576 4.120 0.000 0.000 0.295 172 V C -0.608 175.486 176.094 0.000 0.000 1.053 172 V CA -0.134 62.184 62.300 0.029 0.000 0.987 172 V CB 1.643 33.490 31.823 0.039 0.000 1.006 172 V HN 0.227 nan 8.190 nan 0.000 0.472 173 K N 4.320 124.722 120.400 0.004 0.000 2.443 173 K HA 0.504 4.824 4.320 0.000 0.000 0.251 173 K C -2.800 173.800 176.600 -0.001 0.000 0.972 173 K CA -1.970 54.313 56.287 -0.006 0.000 0.833 173 K CB 1.905 34.403 32.500 -0.004 0.000 1.317 173 K HN 0.306 nan 8.250 nan 0.000 0.441 174 P HA -0.107 nan 4.420 nan 0.000 0.261 174 P C 0.545 177.848 177.300 0.006 0.000 1.173 174 P CA 1.360 64.461 63.100 0.002 0.000 0.760 174 P CB 0.290 31.991 31.700 0.001 0.000 0.783 175 G N 2.413 111.219 108.800 0.010 0.000 2.279 175 G HA2 -0.231 3.729 3.960 0.000 0.000 0.223 175 G HA3 -0.231 3.729 3.960 0.000 0.000 0.223 175 G C 0.376 175.283 174.900 0.013 0.000 1.015 175 G CA -0.316 44.790 45.100 0.011 0.000 0.621 175 G HN 0.570 nan 8.290 nan 0.000 0.506 176 N N 1.170 119.879 118.700 0.015 0.000 2.374 176 N HA 0.438 5.178 4.740 0.000 0.000 0.241 176 N C -0.047 175.476 175.510 0.023 0.000 1.262 176 N CA 1.250 54.312 53.050 0.020 0.000 0.880 176 N CB 0.475 38.976 38.487 0.024 0.000 1.105 176 N HN 0.208 nan 8.380 nan 0.000 0.438 177 T N 2.103 116.672 114.554 0.025 0.000 2.824 177 T HA 0.483 4.833 4.350 0.000 0.000 0.280 177 T C -0.067 174.653 174.700 0.033 0.000 0.995 177 T CA -0.370 61.746 62.100 0.026 0.000 1.009 177 T CB 0.453 69.334 68.868 0.023 0.000 0.955 177 T HN 0.239 nan 8.240 nan 0.000 0.452 178 I N 3.577 124.168 120.570 0.035 0.000 2.406 178 I HA 0.367 4.537 4.170 0.000 0.000 0.290 178 I C -0.934 175.203 176.117 0.034 0.000 0.999 178 I CA -0.935 60.389 61.300 0.040 0.000 1.124 178 I CB 1.579 39.607 38.000 0.047 0.000 1.289 178 I HN 0.253 nan 8.210 nan 0.000 0.441 179 L N 7.470 128.712 121.223 0.032 0.000 2.307 179 L HA 0.555 4.895 4.340 0.000 0.000 0.282 179 L C -0.359 176.526 176.870 0.025 0.000 1.051 179 L CA -0.075 54.782 54.840 0.027 0.000 0.804 179 L CB 1.307 43.382 42.059 0.027 0.000 1.197 179 L HN 0.389 nan 8.230 nan 0.000 0.431 180 I N 2.840 123.423 120.570 0.022 0.000 2.582 180 I HA 0.592 4.762 4.170 0.000 0.000 0.292 180 I C 0.073 176.200 176.117 0.016 0.000 1.066 180 I CA -1.078 60.233 61.300 0.019 0.000 1.053 180 I CB 1.868 39.880 38.000 0.020 0.000 1.241 180 I HN 0.692 nan 8.210 nan 0.000 0.421 181 A N 4.502 127.330 122.820 0.013 0.000 2.429 181 A HA -0.156 4.164 4.320 0.000 0.000 0.290 181 A C 0.320 177.913 177.584 0.015 0.000 1.439 181 A CA 0.486 52.530 52.037 0.013 0.000 0.731 181 A CB -1.564 17.443 19.000 0.012 0.000 1.138 181 A HN 0.944 nan 8.150 nan 0.000 0.384 182 D N -1.452 118.958 120.400 0.016 0.000 2.701 182 D HA -0.142 4.498 4.640 0.000 0.000 0.235 182 D C 1.496 177.808 176.300 0.020 0.000 1.155 182 D CA 2.879 56.890 54.000 0.020 0.000 0.649 182 D CB -1.535 39.278 40.800 0.021 0.000 1.050 182 D HN 2.450 nan 8.370 nan 0.000 0.425 183 G N -1.043 107.769 108.800 0.020 0.000 2.153 183 G HA2 -0.425 3.535 3.960 0.000 0.000 0.252 183 G HA3 -0.425 3.535 3.960 0.000 0.000 0.252 183 G C 1.331 176.242 174.900 0.018 0.000 0.994 183 G CA 0.959 46.071 45.100 0.020 0.000 0.698 183 G HN 0.485 nan 8.290 nan 0.000 0.521 184 S N -1.240 114.471 115.700 0.017 0.000 2.359 184 S HA 0.017 4.487 4.470 0.000 0.000 0.222 184 S C 1.099 175.708 174.600 0.015 0.000 1.038 184 S CA 1.507 59.716 58.200 0.015 0.000 1.051 184 S CB -0.080 63.128 63.200 0.014 0.000 0.944 184 S HN 1.026 nan 8.310 nan 0.000 0.433 185 L N 0.718 121.950 121.223 0.016 0.000 2.329 185 L HA 0.624 4.964 4.340 0.000 0.000 0.279 185 L C -0.530 176.351 176.870 0.019 0.000 1.014 185 L CA -0.097 54.752 54.840 0.016 0.000 0.814 185 L CB 1.949 44.018 42.059 0.016 0.000 1.257 185 L HN -0.023 nan 8.230 nan 0.000 0.424 186 S N 4.471 120.182 115.700 0.018 0.000 2.498 186 S HA 0.771 5.241 4.470 0.000 0.000 0.317 186 S C -0.930 173.683 174.600 0.021 0.000 1.090 186 S CA -0.437 57.775 58.200 0.020 0.000 1.089 186 S CB 0.856 64.067 63.200 0.019 0.000 0.997 186 S HN 0.846 nan 8.310 nan 0.000 0.470 187 V N 2.924 122.852 119.914 0.024 0.000 2.628 187 V HA 0.685 4.805 4.120 0.000 0.000 0.306 187 V C -0.392 175.718 176.094 0.025 0.000 1.045 187 V CA -0.982 61.333 62.300 0.025 0.000 0.905 187 V CB 1.627 33.467 31.823 0.028 0.000 0.997 187 V HN 0.836 nan 8.190 nan 0.000 0.436 188 K N 2.974 123.388 120.400 0.023 0.000 2.183 188 K HA 0.580 4.900 4.320 0.000 0.000 0.274 188 K C -0.853 175.762 176.600 0.025 0.000 1.009 188 K CA -0.613 55.688 56.287 0.022 0.000 0.888 188 K CB 1.867 34.379 32.500 0.019 0.000 1.078 188 K HN 0.748 nan 8.250 nan 0.000 0.459 189 V N 5.040 124.968 119.914 0.024 0.000 2.521 189 V HA -0.019 4.101 4.120 0.000 0.000 0.286 189 V C 1.133 177.240 176.094 0.021 0.000 1.034 189 V CA 0.015 62.329 62.300 0.024 0.000 1.045 189 V CB 1.223 33.058 31.823 0.019 0.000 0.974 189 V HN 0.685 nan 8.190 nan 0.000 0.480 190 V N 3.620 123.550 119.914 0.027 0.000 2.922 190 V HA 0.211 4.331 4.120 0.000 0.000 0.242 190 V C 0.602 176.711 176.094 0.026 0.000 1.094 190 V CA 0.903 63.219 62.300 0.027 0.000 1.106 190 V CB 0.429 32.272 31.823 0.033 0.000 0.799 190 V HN 0.991 nan 8.190 nan 0.000 0.474 191 E N 0.157 120.375 120.200 0.030 0.000 2.392 191 E HA 0.506 4.856 4.350 0.000 0.000 0.279 191 E C -1.695 174.888 176.600 -0.028 0.000 0.964 191 E CA -0.536 55.876 56.400 0.020 0.000 0.777 191 E CB 2.722 32.463 29.700 0.067 0.000 1.249 191 E HN 0.015 nan 8.360 nan 0.000 0.449 192 V N 0.488 120.341 119.914 -0.102 0.000 2.604 192 V HA 0.966 5.086 4.120 0.000 0.000 0.305 192 V C 0.081 175.927 176.094 -0.413 0.000 1.043 192 V CA 0.166 62.324 62.300 -0.238 0.000 0.888 192 V CB 1.115 32.842 31.823 -0.159 0.000 0.995 192 V HN 0.731 nan 8.190 nan 0.000 0.429 193 G N 2.272 110.545 108.800 -0.879 0.000 2.971 193 G HA2 0.527 4.487 3.960 0.000 0.000 0.235 193 G HA3 0.527 4.487 3.960 0.000 0.000 0.235 193 G C 0.770 175.381 174.900 -0.481 0.000 1.351 193 G CA 0.036 44.592 45.100 -0.907 0.000 1.039 193 G HN 1.275 nan 8.290 nan 0.000 0.563 194 S N -0.679 114.868 115.700 -0.255 0.000 2.395 194 S HA -0.046 4.424 4.470 0.000 0.000 0.225 194 S C 0.951 175.493 174.600 -0.097 0.000 1.027 194 S CA 1.647 59.773 58.200 -0.122 0.000 0.965 194 S CB 0.001 63.180 63.200 -0.036 0.000 0.812 194 S HN 0.603 nan 8.310 nan 0.000 0.482 195 D N -0.442 119.940 120.400 -0.031 0.000 2.673 195 D HA 0.265 4.905 4.640 0.000 0.000 0.278 195 D C -0.152 176.237 176.300 0.150 0.000 1.393 195 D CA -0.796 53.233 54.000 0.048 0.000 0.805 195 D CB -0.601 40.254 40.800 0.091 0.000 1.110 195 D HN 0.655 nan 8.370 nan 0.000 0.476 196 Y N -2.740 117.551 120.300 -0.015 0.000 2.741 196 Y HA 0.676 5.226 4.550 0.000 0.000 0.339 196 Y C -2.319 173.577 175.900 -0.006 0.000 1.226 196 Y CA -1.444 56.652 58.100 -0.007 0.000 1.072 196 Y CB 0.891 39.350 38.460 -0.002 0.000 1.331 196 Y HN -0.178 nan 8.280 nan 0.000 0.453 197 V N 3.410 123.415 119.914 0.152 0.000 2.808 197 V HA 0.451 4.571 4.120 0.000 0.000 0.308 197 V C -0.943 175.279 176.094 0.214 0.000 1.099 197 V CA -0.795 61.544 62.300 0.065 0.000 0.920 197 V CB 2.034 33.866 31.823 0.014 0.000 1.014 197 V HN 0.643 nan 8.190 nan 0.000 0.425 198 I N 4.201 124.886 120.570 0.192 0.000 2.365 198 I HA 0.569 4.739 4.170 0.000 0.000 0.291 198 I C 0.574 176.740 176.117 0.081 0.000 1.004 198 I CA 0.145 61.532 61.300 0.146 0.000 1.311 198 I CB 1.310 39.397 38.000 0.145 0.000 1.401 198 I HN 0.861 nan 8.210 nan 0.000 0.491 199 T N 3.195 117.787 114.554 0.064 0.000 2.888 199 T HA 0.585 4.935 4.350 0.000 0.000 0.288 199 T C -0.716 174.006 174.700 0.036 0.000 1.063 199 T CA -0.824 61.303 62.100 0.046 0.000 1.010 199 T CB 2.806 71.700 68.868 0.043 0.000 1.214 199 T HN 0.591 nan 8.240 nan 0.000 0.533 200 Q N 0.309 120.127 119.800 0.029 0.000 2.274 200 Q HA 0.588 4.928 4.340 0.000 0.000 0.268 200 Q C -0.903 175.109 176.000 0.020 0.000 1.015 200 Q CA -0.977 54.840 55.803 0.023 0.000 0.775 200 Q CB 1.964 30.714 28.738 0.021 0.000 1.256 200 Q HN 1.104 nan 8.270 nan 0.000 0.442 201 A N 3.147 125.978 122.820 0.018 0.000 2.524 201 A HA 0.027 4.347 4.320 0.000 0.000 0.250 201 A C 0.613 178.206 177.584 0.015 0.000 1.078 201 A CA 0.152 52.199 52.037 0.017 0.000 0.761 201 A CB 0.415 19.424 19.000 0.014 0.000 1.012 201 A HN 0.819 nan 8.150 nan 0.000 0.500 202 Q N 0.838 120.647 119.800 0.015 0.000 2.354 202 Q HA 0.014 4.354 4.340 0.000 0.000 0.203 202 Q C 0.208 176.215 176.000 0.012 0.000 0.933 202 Q CA 1.318 57.129 55.803 0.014 0.000 0.901 202 Q CB -0.105 28.642 28.738 0.015 0.000 1.007 202 Q HN 1.023 nan 8.270 nan 0.000 0.495 203 N N -2.004 116.704 118.700 0.012 0.000 2.647 203 N HA 0.333 5.073 4.740 0.000 0.000 0.266 203 N C -1.248 174.268 175.510 0.010 0.000 1.373 203 N CA -0.654 52.402 53.050 0.011 0.000 0.807 203 N CB 1.199 39.693 38.487 0.011 0.000 1.513 203 N HN -0.370 nan 8.380 nan 0.000 0.505 204 T N 0.391 114.951 114.554 0.009 0.000 2.794 204 T HA 0.642 4.992 4.350 0.000 0.000 0.296 204 T C -0.500 174.206 174.700 0.009 0.000 0.949 204 T CA -0.100 62.005 62.100 0.009 0.000 1.101 204 T CB 0.428 69.301 68.868 0.007 0.000 0.905 204 T HN 0.722 nan 8.240 nan 0.000 0.516 205 A N 2.850 125.676 122.820 0.010 0.000 2.609 205 A HA 0.763 5.083 4.320 0.000 0.000 0.291 205 A C -0.443 177.147 177.584 0.010 0.000 1.096 205 A CA -0.898 51.145 52.037 0.010 0.000 0.684 205 A CB 1.553 20.560 19.000 0.011 0.000 1.282 205 A HN 0.579 nan 8.150 nan 0.000 0.412 206 T N 1.794 116.354 114.554 0.010 0.000 2.770 206 T HA 0.591 4.941 4.350 0.000 0.000 0.283 206 T C -0.220 174.486 174.700 0.012 0.000 0.988 206 T CA -0.004 62.102 62.100 0.011 0.000 0.957 206 T CB 0.037 68.911 68.868 0.011 0.000 0.930 206 T HN 0.757 nan 8.240 nan 0.000 0.443 207 I N 0.300 120.877 120.570 0.011 0.000 2.530 207 I HA 0.918 5.088 4.170 0.000 0.000 0.297 207 I C 0.567 176.692 176.117 0.013 0.000 1.011 207 I CA -1.033 60.274 61.300 0.011 0.000 1.107 207 I CB 1.658 39.663 38.000 0.009 0.000 1.285 207 I HN 0.610 nan 8.210 nan 0.000 0.436 208 G N 3.947 112.756 108.800 0.015 0.000 2.525 208 G HA2 0.487 4.447 3.960 0.000 0.000 0.287 208 G HA3 0.487 4.447 3.960 0.000 0.000 0.287 208 G C -0.688 174.218 174.900 0.010 0.000 1.350 208 G CA -0.709 44.403 45.100 0.021 0.000 1.039 208 G HN 0.874 nan 8.290 nan 0.000 0.513 209 E N -1.026 119.184 120.200 0.017 0.000 2.248 209 E HA 0.475 4.825 4.350 0.000 0.000 0.272 209 E C -0.560 175.999 176.600 -0.069 0.000 1.008 209 E CA -0.874 55.509 56.400 -0.028 0.000 0.856 209 E CB 1.099 30.808 29.700 0.014 0.000 1.120 209 E HN 0.497 nan 8.360 nan 0.000 0.397 210 R N 0.529 120.932 120.500 -0.162 0.000 3.264 210 R HA -0.128 4.212 4.340 0.000 0.000 0.251 210 R C -0.711 175.562 176.300 -0.045 0.000 0.971 210 R CA 0.412 56.429 56.100 -0.139 0.000 0.658 210 R CB -1.452 28.739 30.300 -0.181 0.000 1.095 210 R HN 0.466 nan 8.270 nan 0.000 0.443 211 K N 1.896 122.279 120.400 -0.027 0.000 2.098 211 K HA 0.163 4.483 4.320 0.000 0.000 0.261 211 K C 0.664 177.261 176.600 -0.004 0.000 0.987 211 K CA -0.833 55.450 56.287 -0.007 0.000 0.916 211 K CB 0.677 33.176 32.500 -0.000 0.000 1.039 211 K HN 0.254 nan 8.250 nan 0.000 0.455 212 N N 1.048 119.746 118.700 -0.004 0.000 2.416 212 N HA 0.045 4.785 4.740 0.000 0.000 0.246 212 N C -0.458 175.046 175.510 -0.009 0.000 1.260 212 N CA 0.405 53.446 53.050 -0.015 0.000 0.897 212 N CB 0.409 38.885 38.487 -0.018 0.000 1.110 212 N HN 0.381 nan 8.380 nan 0.000 0.439 213 M N 0.576 120.163 119.600 -0.022 0.000 2.530 213 M HA 0.360 4.840 4.480 0.000 0.000 0.307 213 M C -1.124 175.164 176.300 -0.021 0.000 1.161 213 M CA -0.712 54.584 55.300 -0.007 0.000 0.903 213 M CB 2.044 34.650 32.600 0.011 0.000 1.711 213 M HN 0.540 nan 8.290 nan 0.000 0.451 214 N N 1.473 120.178 118.700 0.008 0.000 2.272 214 N HA 0.626 5.366 4.740 0.000 0.000 0.305 214 N C -1.607 173.926 175.510 0.038 0.000 1.103 214 N CA -0.613 52.452 53.050 0.024 0.000 0.791 214 N CB 1.791 40.304 38.487 0.043 0.000 1.356 214 N HN 0.377 nan 8.380 nan 0.000 0.486 215 L N 2.733 123.988 121.223 0.052 0.000 2.581 215 L HA 0.446 4.786 4.340 0.000 0.000 0.241 215 L C -2.361 174.546 176.870 0.061 0.000 1.265 215 L CA -2.107 52.769 54.840 0.060 0.000 0.954 215 L CB 0.280 42.379 42.059 0.067 0.000 1.269 215 L HN 0.407 nan 8.230 nan 0.000 0.475 216 P HA 0.020 nan 4.420 nan 0.000 0.260 216 P C 0.575 177.891 177.300 0.028 0.000 1.172 216 P CA 0.596 63.716 63.100 0.034 0.000 0.760 216 P CB 0.357 32.073 31.700 0.026 0.000 0.773 217 N N 1.179 119.889 118.700 0.017 0.000 2.800 217 N HA -0.141 4.599 4.740 0.000 0.000 0.250 217 N C -1.166 174.357 175.510 0.022 0.000 1.078 217 N CA 0.830 53.886 53.050 0.011 0.000 0.804 217 N CB -1.238 37.254 38.487 0.008 0.000 1.135 217 N HN 0.142 nan 8.380 nan 0.000 0.565 218 V N 0.695 120.632 119.914 0.037 0.000 2.531 218 V HA 0.277 4.397 4.120 0.000 0.000 0.301 218 V C 0.477 176.610 176.094 0.065 0.000 1.034 218 V CA -1.062 61.270 62.300 0.054 0.000 0.865 218 V CB 1.836 33.703 31.823 0.074 0.000 0.995 218 V HN 0.207 nan 8.190 nan 0.000 0.424 219 K N 3.894 124.331 120.400 0.060 0.000 2.412 219 K HA 0.344 4.665 4.320 0.000 0.000 0.281 219 K C -0.687 175.970 176.600 0.095 0.000 1.027 219 K CA -0.204 56.123 56.287 0.067 0.000 0.989 219 K CB 0.936 33.465 32.500 0.048 0.000 0.935 219 K HN 0.466 nan 8.250 nan 0.000 0.475 220 V N 5.807 125.781 119.914 0.100 0.000 2.408 220 V HA 0.036 4.156 4.120 0.000 0.000 0.267 220 V C 0.318 176.421 176.094 0.016 0.000 1.047 220 V CA -0.270 62.005 62.300 -0.042 0.000 0.937 220 V CB 1.035 32.776 31.823 -0.136 0.000 0.999 220 V HN 0.840 nan 8.190 nan 0.000 0.472 221 Q N 5.281 125.155 119.800 0.123 0.000 2.945 221 Q HA 0.378 4.718 4.340 0.000 0.000 0.323 221 Q C -0.749 175.336 176.000 0.141 0.000 1.188 221 Q CA 0.127 56.033 55.803 0.173 0.000 0.929 221 Q CB 0.030 28.909 28.738 0.235 0.000 1.531 221 Q HN 0.626 nan 8.270 nan 0.000 0.444 222 L N 1.349 122.589 121.223 0.030 0.000 2.381 222 L HA 0.532 4.872 4.340 0.000 0.000 0.268 222 L C -2.160 174.707 176.870 -0.005 0.000 0.997 222 L CA -2.556 52.282 54.840 -0.002 0.000 0.818 222 L CB 1.727 43.728 42.059 -0.096 0.000 1.310 222 L HN 0.105 nan 8.230 nan 0.000 0.416 223 P HA 0.008 nan 4.420 nan 0.000 0.263 223 P C 0.778 178.083 177.300 0.007 0.000 1.195 223 P CA -0.134 62.954 63.100 -0.019 0.000 0.762 223 P CB 1.248 32.930 31.700 -0.030 0.000 0.799 224 V N 3.899 123.833 119.914 0.033 0.000 2.358 224 V HA -0.125 3.995 4.120 0.000 0.000 0.246 224 V C 1.382 177.525 176.094 0.082 0.000 1.047 224 V CA 1.470 63.819 62.300 0.080 0.000 1.035 224 V CB -0.330 31.555 31.823 0.102 0.000 0.658 224 V HN 0.486 nan 8.190 nan 0.000 0.452 225 I N 0.917 121.547 120.570 0.100 0.000 2.428 225 I HA 0.406 4.576 4.170 0.000 0.000 0.279 225 I C 0.776 176.969 176.117 0.126 0.000 1.040 225 I CA 0.032 61.421 61.300 0.148 0.000 1.171 225 I CB 0.176 38.348 38.000 0.286 0.000 1.312 225 I HN 0.150 nan 8.210 nan 0.000 0.470 226 G N 4.334 113.181 108.800 0.079 0.000 2.553 226 G HA2 0.152 4.112 3.960 0.000 0.000 0.278 226 G HA3 0.152 4.112 3.960 0.000 0.000 0.278 226 G C 0.813 175.766 174.900 0.089 0.000 1.349 226 G CA -0.104 45.033 45.100 0.062 0.000 1.037 226 G HN 0.520 nan 8.290 nan 0.000 0.508 227 E N -0.477 119.766 120.200 0.071 0.000 2.110 227 E HA -0.115 4.235 4.350 0.000 0.000 0.193 227 E C 2.264 178.926 176.600 0.103 0.000 0.988 227 E CA 0.765 57.213 56.400 0.080 0.000 0.804 227 E CB -0.128 29.600 29.700 0.046 0.000 0.745 227 E HN 0.587 nan 8.360 nan 0.000 0.458 228 K N 0.901 121.355 120.400 0.091 0.000 2.026 228 K HA -0.172 4.148 4.320 0.000 0.000 0.208 228 K C 1.464 178.163 176.600 0.165 0.000 1.048 228 K CA 1.627 57.992 56.287 0.131 0.000 0.929 228 K CB -0.003 32.558 32.500 0.102 0.000 0.713 228 K HN -0.014 nan 8.250 nan 0.000 0.439 229 D N 0.892 121.359 120.400 0.112 0.000 2.104 229 D HA -0.205 4.435 4.640 0.000 0.000 0.194 229 D C 1.893 178.236 176.300 0.071 0.000 0.994 229 D CA 1.231 55.277 54.000 0.077 0.000 0.830 229 D CB -0.133 40.706 40.800 0.066 0.000 0.959 229 D HN 0.325 nan 8.370 nan 0.000 0.452 230 K N 0.168 120.631 120.400 0.107 0.000 2.074 230 K HA -0.259 4.061 4.320 0.000 0.000 0.209 230 K C 2.244 178.916 176.600 0.120 0.000 1.048 230 K CA 1.525 57.869 56.287 0.095 0.000 0.926 230 K CB -0.170 32.404 32.500 0.124 0.000 0.713 230 K HN 0.108 nan 8.250 nan 0.000 0.444 231 H N 0.816 119.930 119.070 0.075 0.000 2.353 231 H HA -0.100 4.456 4.556 0.000 0.000 0.300 231 H C 1.360 176.823 175.328 0.224 0.000 1.090 231 H CA 2.270 58.390 56.048 0.119 0.000 1.327 231 H CB -0.144 29.666 29.762 0.080 0.000 1.383 231 H HN 0.361 nan 8.280 nan 0.000 0.508 232 D N -0.012 120.456 120.400 0.112 0.000 2.144 232 D HA -0.124 4.516 4.640 0.000 0.000 0.199 232 D C 2.414 178.584 176.300 -0.217 0.000 0.984 232 D CA 1.325 55.293 54.000 -0.053 0.000 0.834 232 D CB -0.181 40.494 40.800 -0.208 0.000 0.955 232 D HN 0.477 nan 8.370 nan 0.000 0.465 233 I N 0.302 120.789 120.570 -0.138 0.000 2.202 233 I HA -0.200 3.970 4.170 0.000 0.000 0.242 233 I C 2.344 178.407 176.117 -0.089 0.000 1.091 233 I CA 0.773 61.994 61.300 -0.132 0.000 1.368 233 I CB -0.021 37.916 38.000 -0.104 0.000 1.058 233 I HN -0.051 nan 8.210 nan 0.000 0.410 234 L N -0.158 121.037 121.223 -0.047 0.000 2.127 234 L HA -0.066 4.274 4.340 0.000 0.000 0.203 234 L C 1.536 178.397 176.870 -0.015 0.000 1.080 234 L CA 1.493 56.318 54.840 -0.024 0.000 0.768 234 L CB -0.469 41.596 42.059 0.011 0.000 0.924 234 L HN 0.249 nan 8.230 nan 0.000 0.444 235 N N -1.633 117.061 118.700 -0.011 0.000 2.299 235 N HA 0.037 4.777 4.740 0.000 0.000 0.187 235 N C 1.034 176.545 175.510 0.003 0.000 1.099 235 N CA 0.188 53.248 53.050 0.017 0.000 0.867 235 N CB 0.520 39.026 38.487 0.032 0.000 0.974 235 N HN 0.159 nan 8.380 nan 0.000 0.477 236 F N -0.038 119.741 119.950 -0.284 0.000 2.423 236 F HA 0.352 4.879 4.527 0.000 0.000 0.269 236 F C 2.250 177.907 175.800 -0.239 0.000 0.880 236 F CA 0.149 57.920 58.000 -0.381 0.000 1.134 236 F CB -0.531 38.015 39.000 -0.757 0.000 1.143 236 F HN -0.093 nan 8.300 nan 0.000 0.802 237 G N 2.025 110.839 108.800 0.024 0.000 2.574 237 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 237 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 237 G C 1.665 176.519 174.900 -0.076 0.000 1.173 237 G CA 1.800 46.885 45.100 -0.025 0.000 0.772 237 G HN 0.441 nan 8.290 nan 0.000 0.585 238 I N 1.743 122.263 120.570 -0.083 0.000 2.110 238 I HA -0.093 4.077 4.170 0.000 0.000 0.236 238 I C 0.158 176.253 176.117 -0.036 0.000 1.068 238 I CA 1.304 62.577 61.300 -0.045 0.000 1.333 238 I CB -0.941 37.043 38.000 -0.026 0.000 1.054 238 I HN 0.211 nan 8.210 nan 0.000 0.402 239 P HA -0.084 nan 4.420 nan 0.000 0.229 239 P C 1.428 178.618 177.300 -0.183 0.000 1.160 239 P CA 1.209 64.242 63.100 -0.113 0.000 0.777 239 P CB 0.037 31.670 31.700 -0.111 0.000 0.814 240 M N -1.211 118.203 119.600 -0.311 0.000 2.495 240 M HA 0.232 4.712 4.480 0.000 0.000 0.237 240 M C 1.060 177.258 176.300 -0.170 0.000 1.131 240 M CA 0.592 55.659 55.300 -0.389 0.000 1.032 240 M CB -1.088 30.931 32.600 -0.968 0.000 1.513 240 M HN 0.109 nan 8.290 nan 0.000 0.488 241 G N 1.176 109.930 108.800 -0.077 0.000 2.182 241 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 241 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 241 G C 0.105 175.023 174.900 0.029 0.000 1.042 241 G CA -0.132 44.970 45.100 0.003 0.000 0.775 241 G HN 0.496 nan 8.290 nan 0.000 0.501 242 C N -0.181 119.134 119.300 0.024 0.000 2.637 242 C HA 0.327 4.787 4.460 0.000 0.000 0.418 242 C C 1.803 176.796 174.990 0.005 0.000 1.319 242 C CA 0.391 59.442 59.018 0.055 0.000 1.949 242 C CB 0.195 27.974 27.740 0.065 0.000 2.639 242 C HN 0.672 nan 8.230 nan 0.000 0.594 243 N N 0.198 118.916 118.700 0.030 0.000 2.388 243 N HA 0.204 4.944 4.740 0.000 0.000 0.176 243 N C -0.582 174.753 175.510 -0.292 0.000 1.062 243 N CA 0.566 53.547 53.050 -0.116 0.000 0.895 243 N CB 0.193 38.587 38.487 -0.155 0.000 1.018 243 N HN 0.590 nan 8.380 nan 0.000 0.456 244 F N 0.394 120.376 119.950 0.053 0.000 2.576 244 F HA 0.495 5.022 4.527 0.000 0.000 0.313 244 F C -0.583 175.202 175.800 -0.025 0.000 1.078 244 F CA -1.179 56.831 58.000 0.016 0.000 0.921 244 F CB 1.739 40.760 39.000 0.034 0.000 1.232 244 F HN -0.258 nan 8.300 nan 0.000 0.459 245 I N 2.396 123.054 120.570 0.147 0.000 2.362 245 I HA 0.487 4.658 4.170 0.000 0.000 0.289 245 I C -0.166 175.996 176.117 0.075 0.000 0.994 245 I CA -0.834 60.500 61.300 0.056 0.000 1.158 245 I CB 1.064 39.052 38.000 -0.020 0.000 1.315 245 I HN 0.630 nan 8.210 nan 0.000 0.451 246 A N 5.658 128.508 122.820 0.049 0.000 2.260 246 A HA 0.774 5.094 4.320 0.000 0.000 0.308 246 A C 0.124 177.723 177.584 0.025 0.000 1.254 246 A CA -0.511 51.547 52.037 0.034 0.000 0.874 246 A CB 0.633 19.647 19.000 0.023 0.000 1.153 246 A HN 0.821 nan 8.150 nan 0.000 0.527 247 A N 3.091 125.930 122.820 0.031 0.000 2.249 247 A HA 0.622 4.942 4.320 0.000 0.000 0.314 247 A C 0.484 178.104 177.584 0.060 0.000 1.290 247 A CA -0.353 51.708 52.037 0.038 0.000 0.893 247 A CB 0.138 19.162 19.000 0.040 0.000 1.165 247 A HN 0.796 nan 8.150 nan 0.000 0.530 248 S N 1.070 116.814 115.700 0.074 0.000 2.572 248 S HA 0.342 4.812 4.470 0.000 0.000 0.279 248 S C 0.177 174.897 174.600 0.200 0.000 1.341 248 S CA 0.195 58.464 58.200 0.115 0.000 1.043 248 S CB -0.275 62.983 63.200 0.097 0.000 0.887 248 S HN 1.191 nan 8.310 nan 0.000 0.516 249 F N 1.456 121.404 119.950 -0.002 0.000 3.039 249 F HA -0.188 4.339 4.527 0.000 0.000 0.287 249 F C -0.164 175.634 175.800 -0.003 0.000 0.956 249 F CA -0.094 57.900 58.000 -0.009 0.000 0.971 249 F CB -1.338 37.647 39.000 -0.026 0.000 0.943 249 F HN 0.297 nan 8.300 nan 0.000 0.766 250 V N 2.543 122.443 119.914 -0.022 0.000 2.508 250 V HA 0.006 4.126 4.120 0.000 0.000 0.281 250 V C 1.127 177.153 176.094 -0.113 0.000 1.041 250 V CA 0.609 62.894 62.300 -0.025 0.000 1.016 250 V CB 1.552 33.373 31.823 -0.004 0.000 0.984 250 V HN 0.519 nan 8.190 nan 0.000 0.478 251 Q N 2.546 122.301 119.800 -0.075 0.000 2.350 251 Q HA 0.207 4.547 4.340 0.000 0.000 0.225 251 Q C 0.482 176.451 176.000 -0.051 0.000 0.878 251 Q CA 0.353 56.096 55.803 -0.100 0.000 0.935 251 Q CB 1.207 29.906 28.738 -0.065 0.000 1.099 251 Q HN 0.873 nan 8.270 nan 0.000 0.527 252 S N -2.303 113.379 115.700 -0.030 0.000 2.588 252 S HA 0.566 5.036 4.470 0.000 0.000 0.269 252 S C 0.071 174.658 174.600 -0.020 0.000 1.157 252 S CA -0.309 57.876 58.200 -0.024 0.000 0.824 252 S CB 1.201 64.391 63.200 -0.016 0.000 1.126 252 S HN 0.026 nan 8.310 nan 0.000 0.464 253 A N 0.768 123.572 122.820 -0.028 0.000 2.067 253 A HA 0.028 4.348 4.320 0.000 0.000 0.219 253 A C 1.503 179.085 177.584 -0.003 0.000 1.158 253 A CA 1.563 53.582 52.037 -0.029 0.000 0.661 253 A CB -0.946 18.027 19.000 -0.045 0.000 0.801 253 A HN 0.838 nan 8.150 nan 0.000 0.452 254 D N 0.597 121.000 120.400 0.005 0.000 2.221 254 D HA -0.134 4.506 4.640 0.000 0.000 0.204 254 D C 1.024 177.362 176.300 0.063 0.000 0.982 254 D CA 1.189 55.204 54.000 0.026 0.000 0.857 254 D CB -0.232 40.572 40.800 0.007 0.000 0.934 254 D HN 0.422 nan 8.370 nan 0.000 0.475 255 D N 0.098 120.528 120.400 0.050 0.000 2.117 255 D HA -0.094 4.546 4.640 0.000 0.000 0.198 255 D C 2.336 178.705 176.300 0.115 0.000 0.982 255 D CA 0.482 54.538 54.000 0.093 0.000 0.828 255 D CB -0.110 40.725 40.800 0.059 0.000 0.967 255 D HN 0.122 nan 8.370 nan 0.000 0.464 256 V N 1.219 121.165 119.914 0.052 0.000 2.307 256 V HA -0.184 3.936 4.120 0.000 0.000 0.245 256 V C 2.466 178.575 176.094 0.025 0.000 1.045 256 V CA 1.362 63.676 62.300 0.024 0.000 1.024 256 V CB -0.450 31.365 31.823 -0.014 0.000 0.651 256 V HN 0.096 nan 8.190 nan 0.000 0.449 257 R N -1.009 119.513 120.500 0.037 0.000 2.105 257 R HA -0.212 4.128 4.340 0.000 0.000 0.239 257 R C 2.332 178.671 176.300 0.066 0.000 1.135 257 R CA 2.045 58.166 56.100 0.036 0.000 0.967 257 R CB -0.541 29.782 30.300 0.039 0.000 0.861 257 R HN 0.625 nan 8.270 nan 0.000 0.442 258 Y N 1.486 121.778 120.300 -0.014 0.000 2.163 258 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 258 Y C 1.943 177.837 175.900 -0.011 0.000 1.136 258 Y CA 1.310 59.405 58.100 -0.009 0.000 1.147 258 Y CB -0.281 38.178 38.460 -0.003 0.000 0.987 258 Y HN -0.106 nan 8.280 nan 0.000 0.509 259 I N -0.168 120.318 120.570 -0.139 0.000 2.226 259 I HA -0.296 3.874 4.170 0.000 0.000 0.245 259 I C 2.536 178.543 176.117 -0.183 0.000 1.100 259 I CA 1.600 62.776 61.300 -0.208 0.000 1.374 259 I CB -0.428 37.525 38.000 -0.077 0.000 1.057 259 I HN 0.052 nan 8.210 nan 0.000 0.413 260 R N 1.340 121.773 120.500 -0.113 0.000 2.091 260 R HA -0.133 4.207 4.340 0.000 0.000 0.238 260 R C 2.236 178.474 176.300 -0.104 0.000 1.136 260 R CA 1.825 57.869 56.100 -0.094 0.000 0.959 260 R CB -1.007 29.258 30.300 -0.059 0.000 0.856 260 R HN 0.403 nan 8.270 nan 0.000 0.437 261 G N -0.190 108.542 108.800 -0.114 0.000 2.403 261 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 261 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 261 G C 1.223 176.035 174.900 -0.146 0.000 1.154 261 G CA 0.446 45.486 45.100 -0.100 0.000 0.784 261 G HN 0.256 nan 8.290 nan 0.000 0.538 262 L N 0.462 121.527 121.223 -0.263 0.000 2.012 262 L HA 0.065 4.405 4.340 0.000 0.000 0.210 262 L C 2.848 179.623 176.870 -0.158 0.000 1.073 262 L CA 1.297 55.976 54.840 -0.269 0.000 0.748 262 L CB -0.546 41.258 42.059 -0.426 0.000 0.891 262 L HN 0.178 nan 8.230 nan 0.000 0.431 263 L N -1.165 119.968 121.223 -0.148 0.000 2.042 263 L HA -0.020 4.320 4.340 0.000 0.000 0.210 263 L C 1.472 178.296 176.870 -0.077 0.000 1.076 263 L CA 0.748 55.520 54.840 -0.114 0.000 0.749 263 L CB -1.067 40.917 42.059 -0.125 0.000 0.893 263 L HN 0.549 nan 8.230 nan 0.000 0.432 264 G N -0.782 107.977 108.800 -0.069 0.000 2.752 264 G HA2 -0.269 3.691 3.960 0.000 0.000 0.234 264 G HA3 -0.269 3.691 3.960 0.000 0.000 0.234 264 G C -1.951 172.936 174.900 -0.022 0.000 1.367 264 G CA -0.150 44.925 45.100 -0.041 0.000 0.879 264 G HN 0.121 nan 8.290 nan 0.000 0.563 265 P HA 0.024 nan 4.420 nan 0.000 0.217 265 P C 2.352 179.671 177.300 0.032 0.000 1.150 265 P CA 3.156 66.262 63.100 0.010 0.000 0.832 265 P CB -0.228 31.476 31.700 0.006 0.000 0.787 266 R N 0.181 120.697 120.500 0.028 0.000 2.189 266 R HA 0.080 4.420 4.340 0.000 0.000 0.223 266 R C 2.080 178.451 176.300 0.118 0.000 1.092 266 R CA 1.712 57.844 56.100 0.054 0.000 0.989 266 R CB -2.011 28.307 30.300 0.030 0.000 0.876 266 R HN 0.381 nan 8.270 nan 0.000 0.457 267 G N 0.643 109.469 108.800 0.042 0.000 3.707 267 G HA2 0.112 4.072 3.960 0.000 0.000 0.286 267 G HA3 0.112 4.072 3.960 0.000 0.000 0.286 267 G C 1.255 176.099 174.900 -0.095 0.000 1.112 267 G CA 0.258 45.320 45.100 -0.064 0.000 0.861 267 G HN 0.657 nan 8.290 nan 0.000 0.534 268 R N 0.487 121.024 120.500 0.063 0.000 2.193 268 R HA -0.120 4.220 4.340 0.000 0.000 0.229 268 R C 1.586 177.914 176.300 0.046 0.000 1.110 268 R CA 1.431 57.554 56.100 0.039 0.000 0.988 268 R CB -0.620 29.715 30.300 0.058 0.000 0.871 268 R HN 0.497 nan 8.270 nan 0.000 0.458 269 H N 0.149 119.211 119.070 -0.013 0.000 2.536 269 H HA 0.320 4.876 4.556 0.000 0.000 0.276 269 H C 0.113 175.485 175.328 0.073 0.000 1.019 269 H CA -0.326 55.743 56.048 0.035 0.000 1.159 269 H CB -0.217 29.536 29.762 -0.015 0.000 1.373 269 H HN 0.186 nan 8.280 nan 0.000 0.584 270 I N 2.391 122.763 120.570 -0.330 0.000 2.404 270 I HA 0.299 4.469 4.170 0.000 0.000 0.293 270 I C -0.062 175.888 176.117 -0.278 0.000 0.992 270 I CA -0.965 60.145 61.300 -0.316 0.000 1.149 270 I CB 1.604 39.379 38.000 -0.376 0.000 1.315 270 I HN -0.109 nan 8.210 nan 0.000 0.446 271 R N 6.077 126.355 120.500 -0.371 0.000 2.474 271 R HA 0.622 4.962 4.340 0.000 0.000 0.295 271 R C -0.723 175.565 176.300 -0.021 0.000 0.980 271 R CA -0.851 55.071 56.100 -0.297 0.000 0.934 271 R CB 1.626 31.607 30.300 -0.532 0.000 1.101 271 R HN 0.553 nan 8.270 nan 0.000 0.469 272 I N 3.797 124.368 120.570 0.002 0.000 2.336 272 I HA 0.293 4.463 4.170 0.000 0.000 0.292 272 I C 0.177 176.334 176.117 0.066 0.000 0.991 272 I CA -0.459 60.860 61.300 0.031 0.000 1.227 272 I CB 1.110 39.099 38.000 -0.018 0.000 1.366 272 I HN 0.205 nan 8.210 nan 0.000 0.466 273 I N 8.112 128.729 120.570 0.077 0.000 2.555 273 I HA 0.319 4.489 4.170 0.000 0.000 0.275 273 I C -2.410 173.724 176.117 0.028 0.000 1.082 273 I CA -2.243 59.086 61.300 0.048 0.000 1.167 273 I CB 0.541 38.556 38.000 0.025 0.000 1.312 273 I HN 0.151 nan 8.210 nan 0.000 0.493 274 P HA 0.106 nan 4.420 nan 0.000 0.268 274 P C -0.366 176.953 177.300 0.032 0.000 1.205 274 P CA 0.025 63.136 63.100 0.019 0.000 0.771 274 P CB 0.649 32.348 31.700 -0.002 0.000 0.858 275 K N 3.198 123.618 120.400 0.034 0.000 2.234 275 K HA 0.376 4.696 4.320 0.000 0.000 0.277 275 K C -0.254 176.355 176.600 0.015 0.000 1.038 275 K CA -0.550 55.758 56.287 0.035 0.000 0.888 275 K CB 0.759 33.287 32.500 0.047 0.000 1.091 275 K HN 0.351 nan 8.250 nan 0.000 0.467 276 I N 3.922 124.504 120.570 0.020 0.000 2.304 276 I HA 0.103 4.273 4.170 0.000 0.000 0.291 276 I C 0.704 176.788 176.117 -0.056 0.000 1.018 276 I CA 0.242 61.534 61.300 -0.013 0.000 1.260 276 I CB 0.872 38.903 38.000 0.051 0.000 1.390 276 I HN 0.797 nan 8.210 nan 0.000 0.475 277 E N 4.106 124.221 120.200 -0.142 0.000 2.603 277 E HA 0.069 4.419 4.350 0.000 0.000 0.224 277 E C -0.005 176.490 176.600 -0.174 0.000 0.896 277 E CA -0.097 56.236 56.400 -0.111 0.000 1.224 277 E CB 0.811 30.516 29.700 0.009 0.000 1.206 277 E HN 0.731 nan 8.360 nan 0.000 0.576 278 N N -0.816 117.696 118.700 -0.313 0.000 3.278 278 N HA 0.093 4.833 4.740 0.000 0.000 0.307 278 N C 0.743 176.153 175.510 -0.167 0.000 1.551 278 N CA -0.599 52.312 53.050 -0.231 0.000 0.794 278 N CB 0.887 39.196 38.487 -0.297 0.000 1.770 278 N HN -0.226 nan 8.380 nan 0.000 0.612 279 V N 0.594 120.442 119.914 -0.110 0.000 2.407 279 V HA -0.152 3.969 4.120 0.000 0.000 0.248 279 V C 2.186 178.234 176.094 -0.077 0.000 1.055 279 V CA 1.806 64.060 62.300 -0.076 0.000 1.049 279 V CB -0.712 31.084 31.823 -0.044 0.000 0.662 279 V HN 0.600 nan 8.190 nan 0.000 0.455 280 E N 0.631 120.772 120.200 -0.100 0.000 2.077 280 E HA -0.165 4.185 4.350 0.000 0.000 0.193 280 E C 2.357 178.910 176.600 -0.078 0.000 0.989 280 E CA 1.512 57.862 56.400 -0.082 0.000 0.800 280 E CB -0.765 28.881 29.700 -0.090 0.000 0.746 280 E HN 0.613 nan 8.360 nan 0.000 0.452 281 G N 1.387 110.111 108.800 -0.126 0.000 2.446 281 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 281 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 281 G C 1.792 176.711 174.900 0.031 0.000 1.168 281 G CA 0.735 45.795 45.100 -0.066 0.000 0.771 281 G HN 0.168 nan 8.290 nan 0.000 0.551 282 L N 0.099 121.314 121.223 -0.014 0.000 1.989 282 L HA -0.110 4.230 4.340 0.000 0.000 0.211 282 L C 3.014 179.906 176.870 0.036 0.000 1.071 282 L CA 0.702 55.538 54.840 -0.006 0.000 0.749 282 L CB -0.610 41.406 42.059 -0.072 0.000 0.890 282 L HN 0.095 nan 8.230 nan 0.000 0.431 283 V N -0.100 119.817 119.914 0.006 0.000 2.490 283 V HA -0.217 3.903 4.120 0.000 0.000 0.250 283 V C 1.535 177.647 176.094 0.030 0.000 1.061 283 V CA 1.546 63.853 62.300 0.010 0.000 1.064 283 V CB -0.541 31.277 31.823 -0.009 0.000 0.670 283 V HN 0.511 nan 8.190 nan 0.000 0.461 284 N N -0.826 117.892 118.700 0.030 0.000 2.276 284 N HA 0.074 4.814 4.740 0.000 0.000 0.212 284 N C 1.262 176.792 175.510 0.034 0.000 1.127 284 N CA 0.026 53.088 53.050 0.019 0.000 0.834 284 N CB 0.149 38.629 38.487 -0.011 0.000 1.014 284 N HN 0.462 nan 8.380 nan 0.000 0.491 285 F N 2.483 122.404 119.950 -0.049 0.000 2.120 285 F HA -0.226 4.301 4.527 0.000 0.000 0.300 285 F C 1.702 177.480 175.800 -0.037 0.000 1.095 285 F CA 1.658 59.629 58.000 -0.047 0.000 1.249 285 F CB 0.144 39.113 39.000 -0.051 0.000 0.995 285 F HN -0.018 nan 8.300 nan 0.000 0.480 286 D N -0.057 120.309 120.400 -0.056 0.000 2.117 286 D HA -0.203 4.437 4.640 0.000 0.000 0.197 286 D C 2.191 178.375 176.300 -0.193 0.000 0.987 286 D CA 1.491 55.409 54.000 -0.137 0.000 0.829 286 D CB -0.464 40.335 40.800 -0.002 0.000 0.961 286 D HN 0.522 nan 8.370 nan 0.000 0.460 287 E N 0.320 120.442 120.200 -0.130 0.000 2.106 287 E HA -0.105 4.245 4.350 0.000 0.000 0.192 287 E C 2.360 178.868 176.600 -0.152 0.000 0.984 287 E CA 0.290 56.623 56.400 -0.112 0.000 0.806 287 E CB 0.047 29.708 29.700 -0.065 0.000 0.750 287 E HN 0.221 nan 8.360 nan 0.000 0.458 288 I N 0.849 121.300 120.570 -0.198 0.000 2.127 288 I HA -0.284 3.886 4.170 0.000 0.000 0.241 288 I C 2.541 178.477 176.117 -0.301 0.000 1.075 288 I CA 0.623 61.793 61.300 -0.217 0.000 1.334 288 I CB -0.282 37.598 38.000 -0.200 0.000 1.040 288 I HN 0.233 nan 8.210 nan 0.000 0.405 289 L N 1.296 122.198 121.223 -0.535 0.000 2.042 289 L HA -0.189 4.151 4.340 0.000 0.000 0.210 289 L C 2.523 179.243 176.870 -0.250 0.000 1.076 289 L CA 2.209 56.754 54.840 -0.491 0.000 0.749 289 L CB -0.915 40.703 42.059 -0.736 0.000 0.893 289 L HN 0.215 nan 8.230 nan 0.000 0.432 290 A N -1.125 121.572 122.820 -0.205 0.000 1.933 290 A HA -0.159 4.161 4.320 0.000 0.000 0.218 290 A C 2.120 179.647 177.584 -0.096 0.000 1.175 290 A CA 1.654 53.618 52.037 -0.122 0.000 0.628 290 A CB -0.492 18.451 19.000 -0.095 0.000 0.814 290 A HN 0.541 nan 8.150 nan 0.000 0.444 291 E N -0.252 119.887 120.200 -0.101 0.000 2.371 291 E HA 0.202 4.552 4.350 0.000 0.000 0.194 291 E C 0.926 177.485 176.600 -0.068 0.000 1.012 291 E CA 0.686 57.043 56.400 -0.072 0.000 0.860 291 E CB -0.185 29.479 29.700 -0.060 0.000 0.811 291 E HN 0.579 nan 8.360 nan 0.000 0.502 292 A N 0.912 123.681 122.820 -0.085 0.000 2.256 292 A HA 0.247 4.567 4.320 0.000 0.000 0.318 292 A C 0.465 178.019 177.584 -0.051 0.000 1.103 292 A CA -0.466 51.532 52.037 -0.066 0.000 0.860 292 A CB 0.635 19.588 19.000 -0.078 0.000 1.182 292 A HN -0.134 nan 8.150 nan 0.000 0.501 293 D N -0.333 120.052 120.400 -0.025 0.000 2.350 293 D HA 0.337 4.977 4.640 0.000 0.000 0.213 293 D C 0.692 177.008 176.300 0.027 0.000 1.031 293 D CA 1.477 55.473 54.000 -0.008 0.000 0.861 293 D CB 0.685 41.474 40.800 -0.018 0.000 0.926 293 D HN 0.836 nan 8.370 nan 0.000 0.520 294 G N 0.127 108.936 108.800 0.015 0.000 2.313 294 G HA2 0.326 4.286 3.960 0.000 0.000 0.296 294 G HA3 0.326 4.286 3.960 0.000 0.000 0.296 294 G C -1.952 172.957 174.900 0.015 0.000 1.356 294 G CA -0.731 44.381 45.100 0.019 0.000 0.833 294 G HN -0.073 nan 8.290 nan 0.000 0.552 295 I N 0.522 121.113 120.570 0.035 0.000 2.608 295 I HA 0.587 4.757 4.170 0.000 0.000 0.295 295 I C -0.173 175.971 176.117 0.045 0.000 1.049 295 I CA -0.852 60.490 61.300 0.070 0.000 1.063 295 I CB 1.907 40.025 38.000 0.196 0.000 1.248 295 I HN 0.708 nan 8.210 nan 0.000 0.424 296 M N 6.586 126.211 119.600 0.042 0.000 2.181 296 M HA 0.542 5.022 4.480 0.000 0.000 0.323 296 M C -1.362 174.957 176.300 0.033 0.000 1.004 296 M CA -0.502 54.811 55.300 0.022 0.000 0.941 296 M CB 1.242 33.845 32.600 0.006 0.000 1.579 296 M HN 0.379 nan 8.290 nan 0.000 0.427 297 I N 4.910 125.491 120.570 0.018 0.000 2.301 297 I HA 0.305 4.475 4.170 0.000 0.000 0.292 297 I C 0.252 176.370 176.117 0.002 0.000 1.046 297 I CA -0.407 60.893 61.300 -0.000 0.000 1.282 297 I CB 1.247 39.233 38.000 -0.023 0.000 1.409 297 I HN 0.778 nan 8.210 nan 0.000 0.484 298 A N 6.529 129.351 122.820 0.005 0.000 2.774 298 A HA 0.392 4.713 4.320 0.000 0.000 0.326 298 A C 1.188 178.777 177.584 0.009 0.000 1.478 298 A CA -0.549 51.496 52.037 0.015 0.000 1.099 298 A CB -0.090 18.929 19.000 0.031 0.000 1.148 298 A HN 0.791 nan 8.150 nan 0.000 0.519 299 R N 1.601 122.106 120.500 0.007 0.000 2.083 299 R HA -0.134 4.206 4.340 0.000 0.000 0.237 299 R C 2.328 178.638 176.300 0.016 0.000 1.137 299 R CA 2.141 58.245 56.100 0.008 0.000 0.951 299 R CB -0.382 29.927 30.300 0.014 0.000 0.851 299 R HN 0.681 nan 8.270 nan 0.000 0.434 300 G N 0.656 109.470 108.800 0.023 0.000 2.440 300 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 300 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 300 G C 0.660 175.580 174.900 0.033 0.000 1.154 300 G CA 1.398 46.515 45.100 0.028 0.000 0.767 300 G HN 0.333 nan 8.290 nan 0.000 0.552 301 D N 0.259 120.684 120.400 0.041 0.000 2.117 301 D HA -0.027 4.613 4.640 0.000 0.000 0.198 301 D C 2.432 178.759 176.300 0.044 0.000 0.982 301 D CA 0.328 54.363 54.000 0.059 0.000 0.828 301 D CB -0.142 40.712 40.800 0.089 0.000 0.967 301 D HN 0.263 nan 8.370 nan 0.000 0.464 302 L N 0.600 121.834 121.223 0.017 0.000 2.131 302 L HA -0.071 4.269 4.340 0.000 0.000 0.210 302 L C 2.422 179.293 176.870 0.001 0.000 1.092 302 L CA 1.224 56.060 54.840 -0.007 0.000 0.759 302 L CB -0.471 41.570 42.059 -0.031 0.000 0.903 302 L HN 0.178 nan 8.230 nan 0.000 0.435 303 G N -1.166 107.642 108.800 0.013 0.000 2.679 303 G HA2 -0.161 3.799 3.960 0.000 0.000 0.212 303 G HA3 -0.161 3.799 3.960 0.000 0.000 0.212 303 G C 1.402 176.316 174.900 0.023 0.000 1.137 303 G CA 0.126 45.237 45.100 0.019 0.000 0.787 303 G HN 0.147 nan 8.290 nan 0.000 0.534 304 M N 0.204 119.821 119.600 0.029 0.000 2.495 304 M HA 0.238 4.718 4.480 0.000 0.000 0.237 304 M C 1.391 177.712 176.300 0.036 0.000 1.131 304 M CA 0.415 55.736 55.300 0.035 0.000 1.032 304 M CB 0.190 32.817 32.600 0.045 0.000 1.513 304 M HN 0.150 nan 8.290 nan 0.000 0.488 305 E N 0.313 120.529 120.200 0.027 0.000 2.536 305 E HA 0.327 4.678 4.350 0.000 0.000 0.220 305 E C 0.646 177.248 176.600 0.003 0.000 0.876 305 E CA 0.237 56.650 56.400 0.022 0.000 1.190 305 E CB 1.558 31.269 29.700 0.018 0.000 1.191 305 E HN 0.499 nan 8.360 nan 0.000 0.557 306 I N -1.919 118.649 120.570 -0.004 0.000 2.969 306 I HA 0.565 4.735 4.170 0.000 0.000 0.307 306 I C -2.843 173.272 176.117 -0.004 0.000 1.149 306 I CA -2.909 58.383 61.300 -0.013 0.000 1.008 306 I CB 2.166 40.144 38.000 -0.036 0.000 1.232 306 I HN -0.363 nan 8.210 nan 0.000 0.435 307 P HA 0.066 nan 4.420 nan 0.000 0.261 307 P C -2.023 175.287 177.300 0.017 0.000 1.173 307 P CA -0.637 62.468 63.100 0.008 0.000 0.760 307 P CB -0.024 31.679 31.700 0.006 0.000 0.783 308 P HA -0.213 nan 4.420 nan 0.000 0.217 308 P C 1.022 178.382 177.300 0.100 0.000 1.148 308 P CA 1.532 64.663 63.100 0.052 0.000 0.828 308 P CB -0.087 31.641 31.700 0.047 0.000 0.783 309 E N 0.766 121.032 120.200 0.109 0.000 2.516 309 E HA -0.109 4.241 4.350 0.000 0.000 0.199 309 E C 1.096 177.803 176.600 0.177 0.000 1.069 309 E CA 0.743 57.268 56.400 0.208 0.000 0.876 309 E CB -0.262 29.529 29.700 0.153 0.000 0.843 309 E HN 0.308 nan 8.360 nan 0.000 0.530 310 K N -0.040 120.360 120.400 0.001 0.000 2.425 310 K HA 0.150 4.470 4.320 0.000 0.000 0.201 310 K C 1.882 178.326 176.600 -0.260 0.000 1.128 310 K CA 0.262 56.427 56.287 -0.203 0.000 1.000 310 K CB 0.760 33.180 32.500 -0.133 0.000 0.961 310 K HN -0.110 nan 8.250 nan 0.000 0.555 311 V N 2.207 122.066 119.914 -0.092 0.000 2.392 311 V HA -0.283 3.837 4.120 0.000 0.000 0.249 311 V C 2.104 178.150 176.094 -0.081 0.000 1.059 311 V CA 2.051 64.311 62.300 -0.068 0.000 1.051 311 V CB -0.688 31.140 31.823 0.010 0.000 0.658 311 V HN 0.339 nan 8.190 nan 0.000 0.455 312 F N -0.126 119.799 119.950 -0.041 0.000 2.186 312 F HA -0.055 4.472 4.527 0.000 0.000 0.299 312 F C 1.979 177.748 175.800 -0.052 0.000 1.090 312 F CA 1.305 59.280 58.000 -0.042 0.000 1.307 312 F CB -1.015 37.966 39.000 -0.032 0.000 1.019 312 F HN 0.055 nan 8.300 nan 0.000 0.489 313 L N 1.017 121.530 121.223 -1.183 0.000 1.989 313 L HA -0.180 4.160 4.340 0.000 0.000 0.211 313 L C 3.070 179.724 176.870 -0.359 0.000 1.071 313 L CA 1.412 55.807 54.840 -0.742 0.000 0.749 313 L CB -1.236 40.370 42.059 -0.754 0.000 0.890 313 L HN 0.365 nan 8.230 nan 0.000 0.431 314 A N -0.393 122.235 122.820 -0.320 0.000 1.892 314 A HA -0.338 3.982 4.320 0.000 0.000 0.218 314 A C 2.253 179.697 177.584 -0.234 0.000 1.188 314 A CA 2.230 54.114 52.037 -0.255 0.000 0.631 314 A CB -0.772 18.098 19.000 -0.218 0.000 0.822 314 A HN 0.563 nan 8.150 nan 0.000 0.447 315 Q N -0.319 119.382 119.800 -0.165 0.000 2.030 315 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 315 Q C 2.094 178.028 176.000 -0.109 0.000 0.986 315 Q CA 2.138 57.873 55.803 -0.114 0.000 0.843 315 Q CB -0.223 28.494 28.738 -0.035 0.000 0.904 315 Q HN 0.659 nan 8.270 nan 0.000 0.420 316 K N 0.007 120.359 120.400 -0.080 0.000 2.044 316 K HA -0.194 4.126 4.320 0.000 0.000 0.210 316 K C 2.263 178.808 176.600 -0.090 0.000 1.049 316 K CA 1.728 57.982 56.287 -0.054 0.000 0.927 316 K CB -0.290 32.198 32.500 -0.020 0.000 0.713 316 K HN 0.398 nan 8.250 nan 0.000 0.443 317 M N 0.526 120.041 119.600 -0.142 0.000 2.117 317 M HA -0.182 4.298 4.480 0.000 0.000 0.262 317 M C 1.882 178.058 176.300 -0.207 0.000 1.065 317 M CA 1.764 56.969 55.300 -0.159 0.000 1.114 317 M CB -0.212 32.274 32.600 -0.189 0.000 1.361 317 M HN 0.210 nan 8.290 nan 0.000 0.408 318 M N -0.328 119.073 119.600 -0.333 0.000 2.254 318 M HA -0.125 4.355 4.480 0.000 0.000 0.265 318 M C 2.058 178.281 176.300 -0.129 0.000 1.066 318 M CA 1.168 56.171 55.300 -0.496 0.000 1.123 318 M CB -0.263 31.907 32.600 -0.717 0.000 1.388 318 M HN 0.275 nan 8.290 nan 0.000 0.425 319 I N -0.122 120.396 120.570 -0.086 0.000 2.286 319 I HA -0.209 3.961 4.170 0.000 0.000 0.245 319 I C 2.682 178.799 176.117 0.001 0.000 1.104 319 I CA 1.039 62.328 61.300 -0.017 0.000 1.397 319 I CB -0.466 37.522 38.000 -0.020 0.000 1.072 319 I HN 0.216 nan 8.210 nan 0.000 0.417 320 A N 0.975 123.784 122.820 -0.018 0.000 1.883 320 A HA -0.253 4.067 4.320 0.000 0.000 0.217 320 A C 2.302 179.895 177.584 0.016 0.000 1.186 320 A CA 1.823 53.854 52.037 -0.009 0.000 0.624 320 A CB -0.496 18.491 19.000 -0.021 0.000 0.822 320 A HN 0.315 nan 8.150 nan 0.000 0.444 321 K N -0.893 119.537 120.400 0.051 0.000 2.057 321 K HA -0.134 4.186 4.320 0.000 0.000 0.207 321 K C 2.104 178.775 176.600 0.120 0.000 1.049 321 K CA 1.398 57.757 56.287 0.119 0.000 0.931 321 K CB -0.487 32.178 32.500 0.274 0.000 0.714 321 K HN 0.578 nan 8.250 nan 0.000 0.440 322 C N 1.092 120.479 119.300 0.146 0.000 2.413 322 C HA -0.107 4.353 4.460 0.000 0.000 0.276 322 C C 2.258 177.267 174.990 0.032 0.000 1.236 322 C CA 0.873 59.948 59.018 0.095 0.000 1.735 322 C CB -1.279 26.528 27.740 0.112 0.000 2.031 322 C HN 0.548 nan 8.230 nan 0.000 0.474 323 N N 0.587 119.296 118.700 0.015 0.000 2.036 323 N HA -0.156 4.584 4.740 0.000 0.000 0.195 323 N C 1.498 176.975 175.510 -0.056 0.000 1.037 323 N CA 1.468 54.504 53.050 -0.023 0.000 0.855 323 N CB -0.208 38.263 38.487 -0.026 0.000 1.033 323 N HN 0.294 nan 8.380 nan 0.000 0.423 324 V N 0.355 120.245 119.914 -0.040 0.000 2.720 324 V HA -0.104 4.016 4.120 0.000 0.000 0.256 324 V C 1.710 177.771 176.094 -0.055 0.000 1.082 324 V CA 1.141 63.406 62.300 -0.057 0.000 1.101 324 V CB 0.064 31.871 31.823 -0.028 0.000 0.693 324 V HN 0.211 nan 8.190 nan 0.000 0.479 325 V N -0.424 119.470 119.914 -0.034 0.000 3.643 325 V HA 0.431 4.551 4.120 0.000 0.000 0.280 325 V C 1.481 177.558 176.094 -0.027 0.000 1.351 325 V CA 1.007 63.292 62.300 -0.026 0.000 1.073 325 V CB 0.323 32.135 31.823 -0.018 0.000 0.863 325 V HN 0.682 nan 8.190 nan 0.000 0.436 326 G N 1.294 110.072 108.800 -0.038 0.000 2.160 326 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 326 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 326 G C 0.043 174.942 174.900 -0.002 0.000 1.022 326 G CA 0.407 45.489 45.100 -0.030 0.000 0.741 326 G HN 0.507 nan 8.290 nan 0.000 0.508 327 K N 1.004 121.405 120.400 0.003 0.000 2.221 327 K HA 0.487 4.808 4.320 0.000 0.000 0.258 327 K C -2.344 174.271 176.600 0.025 0.000 0.944 327 K CA -2.089 54.207 56.287 0.014 0.000 0.823 327 K CB 2.419 34.920 32.500 0.001 0.000 1.113 327 K HN 0.030 nan 8.250 nan 0.000 0.431 328 P HA -0.016 nan 4.420 nan 0.000 0.268 328 P C -0.756 176.555 177.300 0.017 0.000 1.205 328 P CA -0.249 62.866 63.100 0.024 0.000 0.771 328 P CB 0.935 32.647 31.700 0.021 0.000 0.858 329 V N 5.133 125.058 119.914 0.018 0.000 2.495 329 V HA 0.444 4.564 4.120 0.000 0.000 0.298 329 V C -0.306 175.789 176.094 0.002 0.000 1.031 329 V CA -1.051 61.263 62.300 0.023 0.000 0.871 329 V CB 1.146 32.995 31.823 0.043 0.000 0.988 329 V HN 0.302 nan 8.190 nan 0.000 0.432 330 I N 5.427 125.991 120.570 -0.008 0.000 2.354 330 I HA 0.403 4.573 4.170 0.000 0.000 0.292 330 I C 0.111 176.226 176.117 -0.003 0.000 0.989 330 I CA -0.305 60.985 61.300 -0.017 0.000 1.188 330 I CB 1.958 39.932 38.000 -0.043 0.000 1.342 330 I HN 0.471 nan 8.210 nan 0.000 0.457 331 T N 5.768 120.322 114.554 -0.001 0.000 2.733 331 T HA 0.650 5.000 4.350 0.000 0.000 0.294 331 T C -0.029 174.674 174.700 0.004 0.000 0.956 331 T CA -0.458 61.643 62.100 0.002 0.000 0.987 331 T CB 1.053 69.923 68.868 0.003 0.000 0.920 331 T HN 0.710 nan 8.240 nan 0.000 0.470 332 A N 3.260 126.084 122.820 0.007 0.000 2.423 332 A HA 0.984 5.304 4.320 0.000 0.000 0.304 332 A C 0.315 177.909 177.584 0.017 0.000 1.104 332 A CA -0.451 51.594 52.037 0.013 0.000 0.757 332 A CB 1.010 20.019 19.000 0.014 0.000 1.313 332 A HN 1.638 nan 8.150 nan 0.000 0.423 333 T N -1.071 113.495 114.554 0.022 0.000 0.541 333 T HA -0.164 4.186 4.350 0.000 0.000 0.774 333 T C -0.007 174.705 174.700 0.021 0.000 0.992 333 T CA 0.982 63.097 62.100 0.025 0.000 4.077 333 T CB -1.719 67.166 68.868 0.028 0.000 2.303 333 T HN 2.258 nan 8.240 nan 0.000 0.398 334 Q N 1.126 120.939 119.800 0.022 0.000 2.416 334 Q HA -0.254 4.086 4.340 0.000 0.000 0.319 334 Q C 1.016 177.023 176.000 0.012 0.000 1.318 334 Q CA 1.264 57.078 55.803 0.018 0.000 0.915 334 Q CB -1.014 27.735 28.738 0.018 0.000 1.184 334 Q HN 0.687 nan 8.270 nan 0.000 0.444 335 M N -0.819 118.788 119.600 0.012 0.000 2.329 335 M HA 0.072 4.552 4.480 0.000 0.000 0.244 335 M C 0.781 177.080 176.300 -0.001 0.000 1.156 335 M CA 0.885 56.188 55.300 0.005 0.000 1.192 335 M CB -0.081 32.523 32.600 0.006 0.000 1.241 335 M HN 0.244 nan 8.290 nan 0.000 0.465 336 L N 1.104 122.329 121.223 0.003 0.000 2.960 336 L HA 0.245 4.585 4.340 0.000 0.000 0.274 336 L C 1.212 178.088 176.870 0.011 0.000 1.327 336 L CA 0.140 54.979 54.840 -0.001 0.000 0.860 336 L CB -0.099 41.956 42.059 -0.007 0.000 1.239 336 L HN 0.283 nan 8.230 nan 0.000 0.551 337 E N -0.528 119.680 120.200 0.014 0.000 2.204 337 E HA -0.150 4.200 4.350 0.000 0.000 0.194 337 E C 1.839 178.455 176.600 0.027 0.000 0.989 337 E CA 1.258 57.672 56.400 0.023 0.000 0.824 337 E CB 0.314 30.027 29.700 0.022 0.000 0.756 337 E HN 0.609 nan 8.360 nan 0.000 0.477 338 S N 0.544 116.255 115.700 0.018 0.000 2.474 338 S HA -0.069 4.401 4.470 0.000 0.000 0.235 338 S C 1.908 176.531 174.600 0.038 0.000 0.997 338 S CA 0.572 58.785 58.200 0.021 0.000 0.949 338 S CB -0.201 63.001 63.200 0.004 0.000 0.766 338 S HN 0.170 nan 8.310 nan 0.000 0.517 339 M N 0.552 120.177 119.600 0.041 0.000 2.619 339 M HA 0.229 4.709 4.480 0.000 0.000 0.251 339 M C 1.511 177.910 176.300 0.165 0.000 1.106 339 M CA 0.483 55.829 55.300 0.076 0.000 1.086 339 M CB -0.539 32.084 32.600 0.038 0.000 1.465 339 M HN 0.324 nan 8.290 nan 0.000 0.506 340 I N 0.616 121.253 120.570 0.111 0.000 2.315 340 I HA -0.320 3.850 4.170 0.000 0.000 0.251 340 I C 2.070 178.265 176.117 0.131 0.000 1.125 340 I CA 1.361 62.721 61.300 0.100 0.000 1.392 340 I CB -0.171 37.863 38.000 0.057 0.000 1.065 340 I HN 0.272 nan 8.210 nan 0.000 0.424 341 K N -0.373 120.126 120.400 0.165 0.000 2.450 341 K HA 0.280 4.600 4.320 0.000 0.000 0.206 341 K C -0.220 176.572 176.600 0.320 0.000 1.148 341 K CA 0.098 56.501 56.287 0.194 0.000 1.014 341 K CB 0.506 33.066 32.500 0.100 0.000 0.966 341 K HN 0.322 nan 8.250 nan 0.000 0.566 342 N N 1.898 120.732 118.700 0.223 0.000 2.269 342 N HA 0.176 4.916 4.740 0.000 0.000 0.304 342 N C -2.394 172.904 175.510 -0.354 0.000 1.072 342 N CA -1.614 51.438 53.050 0.002 0.000 0.802 342 N CB 2.331 40.800 38.487 -0.030 0.000 1.348 342 N HN -0.246 nan 8.380 nan 0.000 0.484 343 P HA 0.011 nan 4.420 nan 0.000 0.241 343 P C -0.562 176.475 177.300 -0.439 0.000 1.191 343 P CA 0.784 63.276 63.100 -1.013 0.000 0.771 343 P CB 0.491 31.592 31.700 -0.998 0.000 0.929 344 R N 0.335 120.666 120.500 -0.282 0.000 2.744 344 R HA 0.498 4.838 4.340 0.000 0.000 0.279 344 R C -2.614 173.613 176.300 -0.121 0.000 0.977 344 R CA -2.189 53.804 56.100 -0.177 0.000 0.906 344 R CB 1.848 32.061 30.300 -0.145 0.000 1.197 344 R HN -0.033 nan 8.270 nan 0.000 0.463 345 P HA 0.087 nan 4.420 nan 0.000 0.279 345 P C -0.463 176.802 177.300 -0.057 0.000 1.276 345 P CA -0.439 62.622 63.100 -0.064 0.000 0.801 345 P CB 0.713 32.377 31.700 -0.060 0.000 1.127 346 T N -2.432 112.097 114.554 -0.042 0.000 2.849 346 T HA 0.177 4.527 4.350 0.000 0.000 0.284 346 T C 1.434 176.110 174.700 -0.040 0.000 1.004 346 T CA -0.588 61.489 62.100 -0.038 0.000 1.021 346 T CB 0.666 69.517 68.868 -0.029 0.000 1.013 346 T HN 0.291 nan 8.240 nan 0.000 0.527 347 R N 0.909 121.386 120.500 -0.039 0.000 2.094 347 R HA -0.167 4.173 4.340 0.000 0.000 0.239 347 R C 2.548 178.826 176.300 -0.037 0.000 1.137 347 R CA 2.112 58.188 56.100 -0.039 0.000 0.943 347 R CB -1.429 28.849 30.300 -0.037 0.000 0.850 347 R HN 0.898 nan 8.270 nan 0.000 0.433 348 A N 0.888 123.688 122.820 -0.033 0.000 1.940 348 A HA -0.196 4.124 4.320 0.000 0.000 0.219 348 A C 2.062 179.628 177.584 -0.029 0.000 1.176 348 A CA 1.777 53.795 52.037 -0.032 0.000 0.631 348 A CB -0.397 18.586 19.000 -0.029 0.000 0.814 348 A HN 0.541 nan 8.150 nan 0.000 0.446 349 E N -0.422 119.762 120.200 -0.028 0.000 2.047 349 E HA -0.057 4.293 4.350 0.000 0.000 0.191 349 E C 2.404 178.987 176.600 -0.029 0.000 0.987 349 E CA 0.840 57.225 56.400 -0.025 0.000 0.799 349 E CB -0.300 29.385 29.700 -0.024 0.000 0.752 349 E HN 0.609 nan 8.360 nan 0.000 0.449 350 A N 1.647 124.445 122.820 -0.037 0.000 1.883 350 A HA -0.192 4.128 4.320 0.000 0.000 0.217 350 A C 2.412 179.976 177.584 -0.034 0.000 1.186 350 A CA 1.920 53.933 52.037 -0.041 0.000 0.624 350 A CB -0.769 18.202 19.000 -0.048 0.000 0.822 350 A HN 0.303 nan 8.150 nan 0.000 0.444 351 A N -0.148 122.652 122.820 -0.033 0.000 1.902 351 A HA -0.205 4.115 4.320 0.000 0.000 0.217 351 A C 1.859 179.427 177.584 -0.027 0.000 1.181 351 A CA 2.243 54.261 52.037 -0.031 0.000 0.623 351 A CB -0.688 18.291 19.000 -0.036 0.000 0.818 351 A HN 0.573 nan 8.150 nan 0.000 0.443 352 D N -0.502 119.883 120.400 -0.025 0.000 2.117 352 D HA -0.111 4.530 4.640 0.000 0.000 0.197 352 D C 1.769 178.062 176.300 -0.012 0.000 0.987 352 D CA 1.550 55.539 54.000 -0.017 0.000 0.829 352 D CB -0.130 40.662 40.800 -0.013 0.000 0.961 352 D HN 0.148 nan 8.370 nan 0.000 0.460 353 V N 0.709 120.614 119.914 -0.016 0.000 2.358 353 V HA -0.160 3.960 4.120 0.000 0.000 0.246 353 V C 2.618 178.704 176.094 -0.013 0.000 1.047 353 V CA 1.696 63.987 62.300 -0.015 0.000 1.035 353 V CB -0.932 30.877 31.823 -0.024 0.000 0.658 353 V HN 0.341 nan 8.190 nan 0.000 0.452 354 A N 0.570 123.380 122.820 -0.016 0.000 1.902 354 A HA -0.307 4.013 4.320 0.000 0.000 0.217 354 A C 2.060 179.640 177.584 -0.008 0.000 1.181 354 A CA 2.372 54.402 52.037 -0.012 0.000 0.623 354 A CB -0.933 18.058 19.000 -0.015 0.000 0.818 354 A HN 0.641 nan 8.150 nan 0.000 0.443 355 N N 0.177 118.872 118.700 -0.009 0.000 2.104 355 N HA -0.117 4.623 4.740 0.000 0.000 0.190 355 N C 1.699 177.211 175.510 0.003 0.000 1.024 355 N CA 2.034 55.082 53.050 -0.004 0.000 0.853 355 N CB -0.334 38.149 38.487 -0.006 0.000 1.008 355 N HN 0.373 nan 8.380 nan 0.000 0.424 356 A N -0.067 122.756 122.820 0.004 0.000 1.902 356 A HA -0.074 4.246 4.320 0.000 0.000 0.217 356 A C 2.410 179.998 177.584 0.007 0.000 1.181 356 A CA 1.639 53.680 52.037 0.007 0.000 0.623 356 A CB -0.946 18.057 19.000 0.006 0.000 0.818 356 A HN 0.191 nan 8.150 nan 0.000 0.443 357 V N 0.026 119.944 119.914 0.007 0.000 2.332 357 V HA -0.275 3.845 4.120 0.000 0.000 0.248 357 V C 2.525 178.621 176.094 0.003 0.000 1.055 357 V CA 2.086 64.394 62.300 0.012 0.000 1.038 357 V CB -0.752 31.079 31.823 0.014 0.000 0.651 357 V HN 0.567 nan 8.190 nan 0.000 0.450 358 L N -0.432 120.787 121.223 -0.005 0.000 2.217 358 L HA -0.112 4.228 4.340 0.000 0.000 0.211 358 L C 2.173 179.037 176.870 -0.010 0.000 1.107 358 L CA 1.041 55.872 54.840 -0.015 0.000 0.783 358 L CB -0.566 41.485 42.059 -0.013 0.000 0.919 358 L HN 0.309 nan 8.230 nan 0.000 0.442 359 D N 0.232 120.631 120.400 -0.000 0.000 2.178 359 D HA -0.062 4.578 4.640 0.000 0.000 0.202 359 D C 1.582 177.881 176.300 -0.002 0.000 0.974 359 D CA 1.478 55.480 54.000 0.002 0.000 0.841 359 D CB 0.131 40.935 40.800 0.007 0.000 0.953 359 D HN 0.377 nan 8.370 nan 0.000 0.478 360 G N -0.602 108.200 108.800 0.003 0.000 2.148 360 G HA2 -0.185 3.775 3.960 0.000 0.000 0.120 360 G HA3 -0.185 3.775 3.960 0.000 0.000 0.120 360 G C 0.389 175.301 174.900 0.018 0.000 1.034 360 G CA 0.100 45.205 45.100 0.009 0.000 0.710 360 G HN 0.333 nan 8.290 nan 0.000 0.495 361 T N 0.186 114.751 114.554 0.019 0.000 2.930 361 T HA 0.331 4.681 4.350 0.000 0.000 0.306 361 T C 1.383 176.103 174.700 0.033 0.000 1.045 361 T CA 0.753 62.865 62.100 0.021 0.000 1.134 361 T CB 0.454 69.332 68.868 0.016 0.000 0.961 361 T HN 0.186 nan 8.240 nan 0.000 0.545 362 D N 1.962 122.380 120.400 0.030 0.000 2.162 362 D HA 0.058 4.698 4.640 0.000 0.000 0.205 362 D C 0.431 176.755 176.300 0.040 0.000 0.964 362 D CA 0.823 54.846 54.000 0.039 0.000 0.847 362 D CB 0.316 41.133 40.800 0.029 0.000 0.988 362 D HN 0.467 nan 8.370 nan 0.000 0.480 363 C N 0.754 120.067 119.300 0.021 0.000 2.634 363 C HA 0.585 5.045 4.460 0.000 0.000 0.313 363 C C -0.043 174.955 174.990 0.013 0.000 1.198 363 C CA -1.042 57.986 59.018 0.017 0.000 1.605 363 C CB 1.816 29.547 27.740 -0.015 0.000 2.196 363 C HN 0.080 nan 8.230 nan 0.000 0.486 364 V N 0.808 120.733 119.914 0.017 0.000 2.628 364 V HA 0.748 4.868 4.120 0.000 0.000 0.306 364 V C -0.605 175.495 176.094 0.010 0.000 1.045 364 V CA -0.627 61.678 62.300 0.009 0.000 0.905 364 V CB 1.665 33.490 31.823 0.003 0.000 0.997 364 V HN 0.985 nan 8.190 nan 0.000 0.436 365 M N 4.598 124.204 119.600 0.009 0.000 2.321 365 M HA 0.643 5.123 4.480 0.000 0.000 0.315 365 M C -1.795 174.517 176.300 0.020 0.000 1.052 365 M CA -0.682 54.627 55.300 0.014 0.000 0.936 365 M CB 1.923 34.529 32.600 0.010 0.000 1.639 365 M HN 0.751 nan 8.290 nan 0.000 0.433 366 L N 3.211 124.451 121.223 0.028 0.000 2.295 366 L HA 0.477 4.817 4.340 0.000 0.000 0.285 366 L C 0.143 177.039 176.870 0.043 0.000 1.035 366 L CA -0.273 54.587 54.840 0.034 0.000 0.806 366 L CB 1.832 43.913 42.059 0.037 0.000 1.214 366 L HN 0.835 nan 8.230 nan 0.000 0.426 367 S N 1.259 116.985 115.700 0.044 0.000 3.200 367 S HA 0.160 4.630 4.470 0.000 0.000 0.173 367 S C 1.586 176.221 174.600 0.057 0.000 0.768 367 S CA 0.349 58.581 58.200 0.053 0.000 1.018 367 S CB -0.212 63.018 63.200 0.051 0.000 0.769 367 S HN 0.859 nan 8.310 nan 0.000 0.736 368 G N 1.156 109.989 108.800 0.054 0.000 2.448 368 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 368 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 368 G C 0.999 175.927 174.900 0.048 0.000 1.127 368 G CA 0.986 46.116 45.100 0.050 0.000 0.766 368 G HN 0.524 nan 8.290 nan 0.000 0.552 369 E N 0.196 120.426 120.200 0.050 0.000 2.130 369 E HA -0.121 4.229 4.350 0.000 0.000 0.196 369 E C 2.745 179.382 176.600 0.062 0.000 0.998 369 E CA 1.865 58.300 56.400 0.058 0.000 0.806 369 E CB -0.230 29.502 29.700 0.054 0.000 0.738 369 E HN 0.619 nan 8.360 nan 0.000 0.459 370 T N -2.914 111.675 114.554 0.058 0.000 3.034 370 T HA 0.353 4.703 4.350 0.000 0.000 0.248 370 T C 1.996 176.731 174.700 0.060 0.000 1.040 370 T CA 0.271 62.407 62.100 0.061 0.000 1.107 370 T CB 0.053 68.959 68.868 0.064 0.000 0.932 370 T HN 0.136 nan 8.240 nan 0.000 0.474 371 A N 2.726 125.581 122.820 0.059 0.000 1.897 371 A HA 0.130 4.450 4.320 0.000 0.000 0.215 371 A C 1.631 179.239 177.584 0.039 0.000 1.181 371 A CA 1.281 53.354 52.037 0.059 0.000 0.620 371 A CB -0.522 18.518 19.000 0.068 0.000 0.821 371 A HN 0.652 nan 8.150 nan 0.000 0.443 372 N N -1.364 117.352 118.700 0.027 0.000 2.377 372 N HA 0.349 5.089 4.740 0.000 0.000 0.259 372 N C 0.129 175.639 175.510 -0.001 0.000 1.332 372 N CA 0.198 53.250 53.050 0.005 0.000 0.877 372 N CB 1.210 39.696 38.487 -0.001 0.000 1.299 372 N HN 0.386 nan 8.380 nan 0.000 0.501 373 G N -0.176 108.629 108.800 0.008 0.000 2.437 373 G HA2 0.173 4.133 3.960 0.000 0.000 0.319 373 G HA3 0.173 4.133 3.960 0.000 0.000 0.319 373 G C 0.567 175.425 174.900 -0.069 0.000 1.158 373 G CA -0.270 44.834 45.100 0.006 0.000 0.899 373 G HN 0.017 nan 8.290 nan 0.000 0.502 374 E N 0.119 120.226 120.200 -0.155 0.000 2.358 374 E HA 0.017 4.367 4.350 0.000 0.000 0.195 374 E C -0.160 175.961 176.600 -0.798 0.000 1.010 374 E CA 0.666 56.760 56.400 -0.511 0.000 0.856 374 E CB 0.076 29.345 29.700 -0.720 0.000 0.795 374 E HN 0.446 nan 8.360 nan 0.000 0.504 375 F N 0.218 120.175 119.950 0.012 0.000 2.577 375 F HA 0.247 4.774 4.527 0.000 0.000 0.342 375 F C -1.663 174.145 175.800 0.013 0.000 1.479 375 F CA -1.915 56.091 58.000 0.010 0.000 1.110 375 F CB 1.273 40.273 39.000 -0.001 0.000 1.306 375 F HN -0.124 nan 8.300 nan 0.000 0.554 376 P HA -0.207 nan 4.420 nan 0.000 0.215 376 P C 1.961 179.320 177.300 0.098 0.000 1.157 376 P CA 1.627 64.783 63.100 0.093 0.000 0.868 376 P CB 0.239 31.977 31.700 0.065 0.000 0.788 377 V N -1.349 118.627 119.914 0.102 0.000 2.407 377 V HA -0.128 3.992 4.120 0.000 0.000 0.245 377 V C 2.396 178.542 176.094 0.087 0.000 1.041 377 V CA 1.191 63.547 62.300 0.094 0.000 1.040 377 V CB -1.393 30.485 31.823 0.091 0.000 0.671 377 V HN -0.097 nan 8.190 nan 0.000 0.455 378 I N 1.239 121.873 120.570 0.106 0.000 2.264 378 I HA -0.229 3.941 4.170 0.000 0.000 0.248 378 I C 2.641 178.760 176.117 0.004 0.000 1.111 378 I CA 2.203 63.534 61.300 0.052 0.000 1.382 378 I CB -0.781 37.260 38.000 0.069 0.000 1.060 378 I HN 0.383 nan 8.210 nan 0.000 0.418 379 T N 0.351 114.936 114.554 0.052 0.000 2.821 379 T HA -0.099 4.251 4.350 0.000 0.000 0.267 379 T C 1.997 176.693 174.700 -0.006 0.000 1.046 379 T CA 1.099 63.210 62.100 0.020 0.000 1.139 379 T CB -0.272 68.632 68.868 0.059 0.000 0.871 379 T HN 0.130 nan 8.240 nan 0.000 0.454 380 V N 1.825 121.753 119.914 0.023 0.000 2.358 380 V HA -0.154 3.966 4.120 0.000 0.000 0.246 380 V C 2.482 178.575 176.094 -0.001 0.000 1.047 380 V CA 1.560 63.879 62.300 0.031 0.000 1.035 380 V CB -0.638 31.231 31.823 0.077 0.000 0.658 380 V HN 0.564 nan 8.190 nan 0.000 0.452 381 E N 0.136 120.315 120.200 -0.035 0.000 2.077 381 E HA -0.193 4.157 4.350 0.000 0.000 0.193 381 E C 2.261 178.605 176.600 -0.426 0.000 0.989 381 E CA 1.819 58.088 56.400 -0.219 0.000 0.800 381 E CB -0.379 29.182 29.700 -0.231 0.000 0.746 381 E HN 0.579 nan 8.360 nan 0.000 0.452 382 T N 1.317 115.707 114.554 -0.274 0.000 2.777 382 T HA -0.151 4.199 4.350 0.000 0.000 0.266 382 T C 1.870 176.442 174.700 -0.212 0.000 1.040 382 T CA 1.131 63.073 62.100 -0.263 0.000 1.141 382 T CB -0.138 68.626 68.868 -0.174 0.000 0.868 382 T HN 0.113 nan 8.240 nan 0.000 0.444 383 M N 0.775 120.286 119.600 -0.148 0.000 2.175 383 M HA 0.006 4.486 4.480 0.000 0.000 0.264 383 M C 2.412 178.603 176.300 -0.181 0.000 1.063 383 M CA 1.278 56.504 55.300 -0.124 0.000 1.119 383 M CB -0.231 32.325 32.600 -0.074 0.000 1.377 383 M HN 0.306 nan 8.290 nan 0.000 0.415 384 A N 0.387 123.083 122.820 -0.207 0.000 1.902 384 A HA -0.186 4.134 4.320 0.000 0.000 0.217 384 A C 2.102 179.614 177.584 -0.121 0.000 1.181 384 A CA 1.685 53.547 52.037 -0.291 0.000 0.623 384 A CB -0.617 18.474 19.000 0.151 0.000 0.818 384 A HN 0.521 nan 8.150 nan 0.000 0.443 385 R N -0.710 119.646 120.500 -0.241 0.000 2.073 385 R HA -0.038 4.302 4.340 0.000 0.000 0.234 385 R C 2.003 178.285 176.300 -0.029 0.000 1.134 385 R CA 1.638 57.615 56.100 -0.204 0.000 0.952 385 R CB -0.464 29.551 30.300 -0.475 0.000 0.850 385 R HN 0.584 nan 8.270 nan 0.000 0.433 386 I N -0.028 120.492 120.570 -0.083 0.000 2.315 386 I HA -0.324 3.846 4.170 0.000 0.000 0.248 386 I C 2.411 178.526 176.117 -0.003 0.000 1.117 386 I CA 0.859 62.136 61.300 -0.039 0.000 1.404 386 I CB -0.285 37.679 38.000 -0.061 0.000 1.071 386 I HN 0.255 nan 8.210 nan 0.000 0.419 387 C N -0.095 119.186 119.300 -0.032 0.000 2.436 387 C HA -0.240 4.220 4.460 0.000 0.000 0.277 387 C C 2.809 177.860 174.990 0.101 0.000 1.241 387 C CA 0.846 59.861 59.018 -0.005 0.000 1.721 387 C CB -0.968 26.696 27.740 -0.127 0.000 2.043 387 C HN 0.529 nan 8.230 nan 0.000 0.472 388 Y N 2.021 122.367 120.300 0.076 0.000 2.114 388 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 388 Y C 2.525 178.494 175.900 0.115 0.000 1.165 388 Y CA 2.015 60.217 58.100 0.169 0.000 1.148 388 Y CB -0.293 38.320 38.460 0.255 0.000 0.972 388 Y HN 0.354 nan 8.280 nan 0.000 0.504 389 E N 0.052 120.354 120.200 0.171 0.000 2.106 389 E HA -0.173 4.177 4.350 0.000 0.000 0.192 389 E C 2.381 178.973 176.600 -0.012 0.000 0.984 389 E CA 0.997 57.443 56.400 0.076 0.000 0.806 389 E CB -0.536 29.219 29.700 0.091 0.000 0.750 389 E HN 0.601 nan 8.360 nan 0.000 0.458 390 A N 1.486 124.301 122.820 -0.007 0.000 1.898 390 A HA -0.184 4.136 4.320 0.000 0.000 0.216 390 A C 1.988 179.546 177.584 -0.043 0.000 1.181 390 A CA 1.323 53.350 52.037 -0.016 0.000 0.620 390 A CB -0.413 18.583 19.000 -0.006 0.000 0.819 390 A HN 0.167 nan 8.150 nan 0.000 0.442 391 E N -0.913 119.251 120.200 -0.061 0.000 2.268 391 E HA -0.107 4.243 4.350 0.000 0.000 0.195 391 E C 1.829 178.355 176.600 -0.123 0.000 0.995 391 E CA 1.148 57.504 56.400 -0.073 0.000 0.836 391 E CB -0.258 29.431 29.700 -0.018 0.000 0.763 391 E HN 0.539 nan 8.360 nan 0.000 0.491 392 T N -0.108 114.345 114.554 -0.169 0.000 2.737 392 T HA -0.203 4.147 4.350 0.000 0.000 0.269 392 T C 1.783 176.472 174.700 -0.019 0.000 1.040 392 T CA 0.936 62.975 62.100 -0.101 0.000 1.142 392 T CB -0.249 68.576 68.868 -0.070 0.000 0.861 392 T HN 0.341 nan 8.240 nan 0.000 0.456 393 C N 1.107 120.398 119.300 -0.014 0.000 2.481 393 C HA 0.227 4.687 4.460 0.000 0.000 0.275 393 C C 1.142 176.079 174.990 -0.088 0.000 1.419 393 C CA -0.618 58.418 59.018 0.030 0.000 1.773 393 C CB -0.687 27.087 27.740 0.056 0.000 1.862 393 C HN 0.245 nan 8.230 nan 0.000 0.530 394 V N 2.505 122.296 119.914 -0.205 0.000 2.529 394 V HA 0.068 4.188 4.120 0.000 0.000 0.292 394 V C 0.088 175.900 176.094 -0.469 0.000 1.028 394 V CA 0.543 62.603 62.300 -0.400 0.000 1.074 394 V CB 0.482 31.916 31.823 -0.648 0.000 0.958 394 V HN 0.321 nan 8.190 nan 0.000 0.481 395 D N 4.140 124.345 120.400 -0.325 0.000 2.441 395 D HA 0.187 4.827 4.640 0.000 0.000 0.221 395 D C 0.424 176.628 176.300 -0.161 0.000 1.156 395 D CA -0.163 53.717 54.000 -0.201 0.000 0.896 395 D CB 0.611 41.338 40.800 -0.122 0.000 1.028 395 D HN 0.483 nan 8.370 nan 0.000 0.509 396 Y N 3.103 123.420 120.300 0.027 0.000 2.200 396 Y HA -0.014 4.536 4.550 0.000 0.000 0.290 396 Y C -0.617 175.338 175.900 0.091 0.000 1.137 396 Y CA 0.763 58.896 58.100 0.056 0.000 1.163 396 Y CB -1.378 37.105 38.460 0.039 0.000 0.988 396 Y HN 0.441 nan 8.280 nan 0.000 0.518 397 P HA -0.167 nan 4.420 nan 0.000 0.216 397 P C 1.269 178.674 177.300 0.175 0.000 1.150 397 P CA 2.281 65.484 63.100 0.171 0.000 0.837 397 P CB -0.076 31.683 31.700 0.100 0.000 0.786 398 A N -1.509 121.371 122.820 0.101 0.000 2.123 398 A HA 0.002 4.322 4.320 0.000 0.000 0.214 398 A C 2.113 179.737 177.584 0.065 0.000 1.152 398 A CA 0.659 52.733 52.037 0.063 0.000 0.728 398 A CB -1.322 17.683 19.000 0.008 0.000 0.814 398 A HN 0.133 nan 8.150 nan 0.000 0.464 399 L N -2.080 119.199 121.223 0.094 0.000 2.127 399 L HA -0.054 4.286 4.340 0.000 0.000 0.203 399 L C 2.431 179.395 176.870 0.156 0.000 1.080 399 L CA 1.248 56.145 54.840 0.095 0.000 0.768 399 L CB -0.347 41.766 42.059 0.091 0.000 0.924 399 L HN 0.586 nan 8.230 nan 0.000 0.444 400 Y N 1.063 121.447 120.300 0.140 0.000 2.128 400 Y HA -0.361 4.189 4.550 0.000 0.000 0.284 400 Y C 2.740 178.740 175.900 0.167 0.000 1.154 400 Y CA 2.650 60.868 58.100 0.197 0.000 1.149 400 Y CB -0.451 38.112 38.460 0.171 0.000 0.976 400 Y HN 0.084 nan 8.280 nan 0.000 0.505 401 R N 0.488 121.023 120.500 0.059 0.000 2.148 401 R HA 0.178 4.518 4.340 0.000 0.000 0.223 401 R C 2.312 178.580 176.300 -0.053 0.000 1.088 401 R CA 1.291 57.368 56.100 -0.038 0.000 0.985 401 R CB -1.768 28.576 30.300 0.074 0.000 0.880 401 R HN 0.607 nan 8.270 nan 0.000 0.451 402 A N -0.010 122.799 122.820 -0.019 0.000 1.930 402 A HA 0.007 4.327 4.320 0.000 0.000 0.217 402 A C 2.292 179.849 177.584 -0.045 0.000 1.175 402 A CA 1.794 53.818 52.037 -0.023 0.000 0.627 402 A CB -0.252 18.742 19.000 -0.009 0.000 0.815 402 A HN 0.482 nan 8.150 nan 0.000 0.443 403 M N -0.898 118.663 119.600 -0.065 0.000 2.319 403 M HA -0.031 4.449 4.480 0.000 0.000 0.265 403 M C 1.914 178.191 176.300 -0.038 0.000 1.068 403 M CA 1.232 56.480 55.300 -0.086 0.000 1.118 403 M CB -0.751 31.743 32.600 -0.176 0.000 1.395 403 M HN 0.464 nan 8.290 nan 0.000 0.435 404 C N -1.019 118.224 119.300 -0.095 0.000 2.450 404 C HA 0.029 4.489 4.460 0.000 0.000 0.279 404 C C 2.834 177.797 174.990 -0.044 0.000 1.335 404 C CA 1.204 60.168 59.018 -0.090 0.000 1.749 404 C CB -1.611 25.998 27.740 -0.219 0.000 1.963 404 C HN 0.588 nan 8.230 nan 0.000 0.501 405 L N -0.603 120.594 121.223 -0.042 0.000 2.492 405 L HA 0.561 4.901 4.340 0.000 0.000 0.223 405 L C 2.341 179.200 176.870 -0.017 0.000 1.132 405 L CA 1.814 56.640 54.840 -0.023 0.000 0.850 405 L CB -1.458 40.590 42.059 -0.020 0.000 0.966 405 L HN 0.435 nan 8.230 nan 0.000 0.454 406 A N -1.362 121.445 122.820 -0.022 0.000 2.063 406 A HA 0.525 4.845 4.320 0.000 0.000 0.211 406 A C 1.105 178.682 177.584 -0.012 0.000 1.177 406 A CA 0.976 53.002 52.037 -0.019 0.000 0.759 406 A CB 0.262 19.244 19.000 -0.030 0.000 0.857 406 A HN 0.493 nan 8.150 nan 0.000 0.468 412 S N 1.816 117.535 115.700 0.033 0.000 2.600 412 S HA 0.267 4.737 4.470 0.000 0.000 0.265 412 S C 0.896 175.514 174.600 0.030 0.000 1.325 412 S CA 0.417 58.634 58.200 0.029 0.000 1.002 412 S CB 1.226 64.445 63.200 0.031 0.000 0.921 412 S HN 0.784 nan 8.310 nan 0.000 0.554 413 T N 2.091 116.660 114.554 0.025 0.000 2.653 413 T HA -0.211 4.139 4.350 0.000 0.000 0.268 413 T C 1.927 176.646 174.700 0.031 0.000 1.035 413 T CA 2.403 64.517 62.100 0.023 0.000 1.154 413 T CB -0.638 68.242 68.868 0.019 0.000 0.862 413 T HN 0.740 nan 8.240 nan 0.000 0.441 414 Q N 0.630 120.453 119.800 0.039 0.000 2.050 414 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 414 Q C 2.314 178.352 176.000 0.064 0.000 0.980 414 Q CA 1.597 57.431 55.803 0.051 0.000 0.840 414 Q CB -0.200 28.571 28.738 0.054 0.000 0.898 414 Q HN 0.604 nan 8.270 nan 0.000 0.424 415 E N 0.045 120.290 120.200 0.074 0.000 2.072 415 E HA -0.175 4.175 4.350 0.000 0.000 0.191 415 E C 1.875 178.512 176.600 0.061 0.000 0.985 415 E CA 0.916 57.382 56.400 0.110 0.000 0.801 415 E CB -0.129 29.650 29.700 0.131 0.000 0.750 415 E HN 0.377 nan 8.360 nan 0.000 0.452 416 A N 0.301 123.141 122.820 0.032 0.000 1.908 416 A HA -0.171 4.149 4.320 0.000 0.000 0.218 416 A C 2.390 179.966 177.584 -0.014 0.000 1.181 416 A CA 1.630 53.667 52.037 0.001 0.000 0.627 416 A CB -0.706 18.298 19.000 0.008 0.000 0.818 416 A HN 0.230 nan 8.150 nan 0.000 0.445 417 V N -0.290 119.627 119.914 0.006 0.000 2.427 417 V HA -0.193 3.927 4.120 0.000 0.000 0.248 417 V C 3.031 179.125 176.094 -0.000 0.000 1.051 417 V CA 1.754 64.057 62.300 0.005 0.000 1.048 417 V CB -1.226 30.610 31.823 0.021 0.000 0.666 417 V HN 0.626 nan 8.190 nan 0.000 0.456 418 A N 0.266 123.098 122.820 0.019 0.000 1.883 418 A HA -0.280 4.040 4.320 0.000 0.000 0.217 418 A C 2.409 179.958 177.584 -0.059 0.000 1.186 418 A CA 2.199 54.257 52.037 0.034 0.000 0.624 418 A CB -0.618 18.457 19.000 0.125 0.000 0.822 418 A HN 0.478 nan 8.150 nan 0.000 0.444 419 R N -0.393 119.984 120.500 -0.204 0.000 2.083 419 R HA -0.159 4.181 4.340 0.000 0.000 0.237 419 R C 2.278 178.502 176.300 -0.127 0.000 1.137 419 R CA 1.647 57.532 56.100 -0.358 0.000 0.951 419 R CB -0.442 29.614 30.300 -0.407 0.000 0.851 419 R HN 0.450 nan 8.270 nan 0.000 0.434 420 A N 0.541 123.315 122.820 -0.078 0.000 1.933 420 A HA -0.088 4.232 4.320 0.000 0.000 0.218 420 A C 2.339 179.882 177.584 -0.069 0.000 1.175 420 A CA 1.609 53.613 52.037 -0.054 0.000 0.628 420 A CB -0.705 18.277 19.000 -0.031 0.000 0.814 420 A HN 0.563 nan 8.150 nan 0.000 0.444 421 A N -0.384 122.401 122.820 -0.058 0.000 1.858 421 A HA -0.037 4.283 4.320 0.000 0.000 0.216 421 A C 2.241 179.776 177.584 -0.083 0.000 1.190 421 A CA 1.920 53.928 52.037 -0.049 0.000 0.617 421 A CB -1.075 17.914 19.000 -0.018 0.000 0.827 421 A HN 0.416 nan 8.150 nan 0.000 0.443 422 V N 0.092 119.942 119.914 -0.106 0.000 2.255 422 V HA -0.313 3.807 4.120 0.000 0.000 0.247 422 V C 2.430 178.345 176.094 -0.297 0.000 1.051 422 V CA 2.403 64.601 62.300 -0.170 0.000 1.018 422 V CB -1.033 30.713 31.823 -0.128 0.000 0.641 422 V HN 0.640 nan 8.190 nan 0.000 0.445 423 E N -0.008 119.968 120.200 -0.373 0.000 2.070 423 E HA -0.236 4.114 4.350 0.000 0.000 0.197 423 E C 2.302 178.795 176.600 -0.178 0.000 1.004 423 E CA 2.077 58.282 56.400 -0.326 0.000 0.805 423 E CB -0.325 29.253 29.700 -0.202 0.000 0.744 423 E HN 0.623 nan 8.360 nan 0.000 0.451 424 T N 0.697 115.178 114.554 -0.123 0.000 2.777 424 T HA -0.108 4.242 4.350 0.000 0.000 0.266 424 T C 1.974 176.628 174.700 -0.077 0.000 1.040 424 T CA 1.049 63.102 62.100 -0.080 0.000 1.141 424 T CB -0.240 68.594 68.868 -0.055 0.000 0.868 424 T HN 0.258 nan 8.240 nan 0.000 0.444 425 A N 1.808 124.576 122.820 -0.088 0.000 1.892 425 A HA -0.201 4.119 4.320 0.000 0.000 0.218 425 A C 2.221 179.755 177.584 -0.083 0.000 1.188 425 A CA 2.216 54.206 52.037 -0.078 0.000 0.631 425 A CB -0.689 18.262 19.000 -0.082 0.000 0.822 425 A HN 0.518 nan 8.150 nan 0.000 0.447 426 E N -0.428 119.705 120.200 -0.112 0.000 2.077 426 E HA -0.184 4.166 4.350 0.000 0.000 0.193 426 E C 1.920 178.476 176.600 -0.073 0.000 0.989 426 E CA 1.616 57.956 56.400 -0.100 0.000 0.800 426 E CB -1.005 28.611 29.700 -0.140 0.000 0.746 426 E HN 0.475 nan 8.360 nan 0.000 0.452 427 C N -0.265 118.990 119.300 -0.075 0.000 2.429 427 C HA -0.032 4.428 4.460 0.000 0.000 0.277 427 C C 2.418 177.385 174.990 -0.039 0.000 1.262 427 C CA 1.313 60.300 59.018 -0.052 0.000 1.733 427 C CB -0.848 26.861 27.740 -0.051 0.000 2.010 427 C HN 0.520 nan 8.230 nan 0.000 0.483 428 V N -0.848 119.042 119.914 -0.040 0.000 3.596 428 V HA 0.333 4.453 4.120 0.000 0.000 0.289 428 V C 0.654 176.731 176.094 -0.028 0.000 1.336 428 V CA 0.999 63.281 62.300 -0.030 0.000 1.137 428 V CB -1.249 30.557 31.823 -0.027 0.000 0.966 428 V HN 0.622 nan 8.190 nan 0.000 0.428 429 N N 0.886 119.566 118.700 -0.033 0.000 2.738 429 N HA -0.192 4.548 4.740 0.000 0.000 0.249 429 N C 0.029 175.521 175.510 -0.030 0.000 1.047 429 N CA 0.841 53.873 53.050 -0.030 0.000 0.707 429 N CB -1.292 37.183 38.487 -0.021 0.000 0.937 429 N HN 1.180 nan 8.380 nan 0.000 0.545 430 A N 0.097 122.895 122.820 -0.037 0.000 2.425 430 A HA 0.652 4.972 4.320 0.000 0.000 0.249 430 A C 1.549 179.112 177.584 -0.035 0.000 1.084 430 A CA 0.331 52.347 52.037 -0.034 0.000 0.781 430 A CB 0.318 19.296 19.000 -0.037 0.000 1.019 430 A HN 0.765 nan 8.150 nan 0.000 0.490 431 A N 2.322 125.125 122.820 -0.029 0.000 1.930 431 A HA 0.353 4.673 4.320 0.000 0.000 0.215 431 A C 0.928 178.493 177.584 -0.033 0.000 1.176 431 A CA 1.550 53.571 52.037 -0.028 0.000 0.632 431 A CB -0.485 18.502 19.000 -0.021 0.000 0.819 431 A HN 1.372 nan 8.150 nan 0.000 0.445 432 I N -4.639 115.912 120.570 -0.031 0.000 3.102 432 I HA 0.596 4.766 4.170 0.000 0.000 0.310 432 I C -1.455 174.644 176.117 -0.030 0.000 1.246 432 I CA -1.219 60.061 61.300 -0.032 0.000 0.979 432 I CB 2.068 40.052 38.000 -0.027 0.000 1.267 432 I HN -0.091 nan 8.210 nan 0.000 0.451 433 I N 3.719 124.272 120.570 -0.029 0.000 2.378 433 I HA 0.412 4.582 4.170 0.000 0.000 0.291 433 I C -0.670 175.438 176.117 -0.015 0.000 0.992 433 I CA -0.667 60.620 61.300 -0.021 0.000 1.154 433 I CB 1.842 39.831 38.000 -0.019 0.000 1.315 433 I HN 0.332 nan 8.210 nan 0.000 0.448 434 L N 6.137 127.352 121.223 -0.013 0.000 2.275 434 L HA 0.622 4.962 4.340 0.000 0.000 0.288 434 L C 0.220 177.080 176.870 -0.017 0.000 1.046 434 L CA -0.556 54.274 54.840 -0.016 0.000 0.805 434 L CB 1.432 43.481 42.059 -0.016 0.000 1.193 434 L HN 0.650 nan 8.230 nan 0.000 0.426 435 A N 5.112 127.919 122.820 -0.022 0.000 2.316 435 A HA 0.632 4.952 4.320 0.000 0.000 0.324 435 A C -0.635 176.909 177.584 -0.067 0.000 1.375 435 A CA -0.497 51.524 52.037 -0.026 0.000 0.882 435 A CB 0.263 19.261 19.000 -0.002 0.000 1.152 435 A HN 0.539 nan 8.150 nan 0.000 0.512 436 L N 1.976 123.121 121.223 -0.131 0.000 2.319 436 L HA 0.621 4.961 4.340 0.000 0.000 0.280 436 L C 0.705 177.420 176.870 -0.260 0.000 1.099 436 L CA 0.726 55.410 54.840 -0.260 0.000 0.828 436 L CB 1.463 43.221 42.059 -0.502 0.000 1.150 436 L HN 0.651 nan 8.230 nan 0.000 0.442 437 T N 1.132 115.583 114.554 -0.172 0.000 3.041 437 T HA 0.294 4.644 4.350 0.000 0.000 0.321 437 T C 0.291 174.965 174.700 -0.044 0.000 1.184 437 T CA -0.387 61.667 62.100 -0.076 0.000 1.050 437 T CB 1.425 70.277 68.868 -0.026 0.000 1.159 437 T HN 0.683 nan 8.240 nan 0.000 0.469 438 E N 1.682 121.880 120.200 -0.004 0.000 2.079 438 E HA 0.060 4.410 4.350 0.000 0.000 0.191 438 E C 2.007 178.617 176.600 0.016 0.000 0.961 438 E CA 2.008 58.412 56.400 0.006 0.000 0.823 438 E CB -0.085 29.633 29.700 0.030 0.000 0.789 438 E HN 0.704 nan 8.360 nan 0.000 0.459 439 T N -3.302 111.270 114.554 0.030 0.000 3.081 439 T HA 0.328 4.678 4.350 0.000 0.000 0.250 439 T C 1.478 176.209 174.700 0.052 0.000 1.100 439 T CA 0.789 62.914 62.100 0.041 0.000 1.038 439 T CB 0.364 69.254 68.868 0.036 0.000 0.962 439 T HN 0.368 nan 8.240 nan 0.000 0.516 440 G N 0.920 109.747 108.800 0.044 0.000 2.234 440 G HA2 -0.348 3.612 3.960 0.000 0.000 0.235 440 G HA3 -0.348 3.612 3.960 0.000 0.000 0.235 440 G C 0.839 175.768 174.900 0.049 0.000 0.997 440 G CA 0.614 45.745 45.100 0.053 0.000 0.623 440 G HN 0.576 nan 8.290 nan 0.000 0.514 441 Q N 0.208 120.035 119.800 0.044 0.000 2.077 441 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 441 Q C 2.583 178.616 176.000 0.054 0.000 0.989 441 Q CA 2.630 58.461 55.803 0.046 0.000 0.853 441 Q CB -0.376 28.388 28.738 0.043 0.000 0.907 441 Q HN 0.583 nan 8.270 nan 0.000 0.418 442 T N 0.732 115.317 114.554 0.052 0.000 2.684 442 T HA -0.169 4.181 4.350 0.000 0.000 0.267 442 T C 1.799 176.532 174.700 0.056 0.000 1.036 442 T CA 1.408 63.541 62.100 0.055 0.000 1.148 442 T CB -0.456 68.438 68.868 0.043 0.000 0.863 442 T HN 0.484 nan 8.240 nan 0.000 0.436 443 A N 1.734 124.580 122.820 0.044 0.000 1.877 443 A HA -0.132 4.188 4.320 0.000 0.000 0.216 443 A C 2.407 180.029 177.584 0.063 0.000 1.186 443 A CA 1.509 53.574 52.037 0.047 0.000 0.620 443 A CB -0.530 18.493 19.000 0.038 0.000 0.822 443 A HN 0.400 nan 8.150 nan 0.000 0.443 444 R N -0.704 119.834 120.500 0.063 0.000 2.081 444 R HA -0.020 4.320 4.340 0.000 0.000 0.235 444 R C 2.079 178.422 176.300 0.072 0.000 1.131 444 R CA 1.382 57.519 56.100 0.063 0.000 0.960 444 R CB -0.489 29.843 30.300 0.054 0.000 0.856 444 R HN 0.517 nan 8.270 nan 0.000 0.436 445 L N 0.310 121.588 121.223 0.092 0.000 2.083 445 L HA -0.188 4.152 4.340 0.000 0.000 0.209 445 L C 2.295 179.307 176.870 0.236 0.000 1.083 445 L CA 1.241 56.167 54.840 0.144 0.000 0.752 445 L CB -0.310 41.837 42.059 0.147 0.000 0.899 445 L HN 0.204 nan 8.230 nan 0.000 0.433 446 I N -0.437 120.243 120.570 0.184 0.000 2.233 446 I HA -0.219 3.951 4.170 0.000 0.000 0.243 446 I C 2.810 179.045 176.117 0.197 0.000 1.093 446 I CA 0.991 62.415 61.300 0.207 0.000 1.380 446 I CB -0.452 37.615 38.000 0.113 0.000 1.067 446 I HN 0.157 nan 8.210 nan 0.000 0.413 447 A N 0.875 123.767 122.820 0.121 0.000 1.917 447 A HA -0.305 4.015 4.320 0.000 0.000 0.219 447 A C 2.358 179.988 177.584 0.075 0.000 1.182 447 A CA 2.097 54.189 52.037 0.092 0.000 0.633 447 A CB -0.676 18.365 19.000 0.069 0.000 0.819 447 A HN 0.365 nan 8.150 nan 0.000 0.448 448 K N -1.649 118.765 120.400 0.024 0.000 2.189 448 K HA -0.229 4.091 4.320 0.000 0.000 0.207 448 K C 1.143 177.591 176.600 -0.255 0.000 1.046 448 K CA 1.999 58.203 56.287 -0.138 0.000 0.928 448 K CB -0.314 32.045 32.500 -0.234 0.000 0.720 448 K HN 0.617 nan 8.250 nan 0.000 0.458 449 Y N 0.679 121.051 120.300 0.120 0.000 2.490 449 Y HA 0.173 4.723 4.550 0.000 0.000 0.281 449 Y C -0.083 175.949 175.900 0.220 0.000 1.174 449 Y CA -0.141 58.077 58.100 0.197 0.000 1.295 449 Y CB 0.401 39.044 38.460 0.305 0.000 1.062 449 Y HN -0.055 nan 8.280 nan 0.000 0.522 450 R N 0.066 120.705 120.500 0.232 0.000 3.022 450 R HA -0.161 4.179 4.340 0.000 0.000 0.248 450 R C -2.985 173.433 176.300 0.196 0.000 0.874 450 R CA 0.177 56.423 56.100 0.244 0.000 0.626 450 R CB -1.995 28.494 30.300 0.316 0.000 1.255 450 R HN 0.273 nan 8.270 nan 0.000 0.496 451 P HA 0.032 nan 4.420 nan 0.000 0.275 451 P C 0.909 177.944 177.300 -0.441 0.000 1.228 451 P CA -0.394 62.639 63.100 -0.111 0.000 0.786 451 P CB 0.628 32.291 31.700 -0.063 0.000 0.927 452 M N 1.327 120.555 119.600 -0.620 0.000 2.279 452 M HA -0.157 4.323 4.480 0.000 0.000 0.264 452 M C 0.329 176.393 176.300 -0.393 0.000 1.062 452 M CA 1.704 56.508 55.300 -0.827 0.000 1.099 452 M CB -0.278 32.046 32.600 -0.459 0.000 1.394 452 M HN 0.307 nan 8.290 nan 0.000 0.426 453 Q N 1.505 121.162 119.800 -0.237 0.000 2.327 453 Q HA 0.291 4.631 4.340 0.000 0.000 0.254 453 Q C -2.288 173.646 176.000 -0.110 0.000 0.952 453 Q CA -1.663 54.059 55.803 -0.136 0.000 0.884 453 Q CB -0.105 28.576 28.738 -0.095 0.000 1.224 453 Q HN 0.146 nan 8.270 nan 0.000 0.422 454 P HA 0.008 nan 4.420 nan 0.000 0.267 454 P C -0.804 176.475 177.300 -0.034 0.000 1.200 454 P CA 0.319 63.392 63.100 -0.045 0.000 0.772 454 P CB 0.485 32.165 31.700 -0.033 0.000 0.855 455 I N 2.902 123.460 120.570 -0.019 0.000 2.354 455 I HA 0.272 4.442 4.170 0.000 0.000 0.292 455 I C -0.171 175.942 176.117 -0.007 0.000 0.989 455 I CA -0.808 60.487 61.300 -0.008 0.000 1.188 455 I CB 1.247 39.252 38.000 0.009 0.000 1.342 455 I HN 0.130 nan 8.210 nan 0.000 0.457 456 L N 7.355 128.571 121.223 -0.011 0.000 2.277 456 L HA 0.646 4.986 4.340 0.000 0.000 0.284 456 L C 0.141 177.003 176.870 -0.014 0.000 1.028 456 L CA -0.284 54.548 54.840 -0.013 0.000 0.835 456 L CB 0.863 42.911 42.059 -0.018 0.000 1.215 456 L HN 0.672 nan 8.230 nan 0.000 0.425 457 A N 6.582 129.397 122.820 -0.009 0.000 2.354 457 A HA 0.607 4.927 4.320 0.000 0.000 0.281 457 A C -0.641 176.927 177.584 -0.026 0.000 1.174 457 A CA -0.301 51.728 52.037 -0.014 0.000 0.828 457 A CB -0.141 18.860 19.000 0.003 0.000 1.099 457 A HN 0.738 nan 8.150 nan 0.000 0.516 458 L N 2.462 123.658 121.223 -0.045 0.000 2.313 458 L HA 0.692 5.032 4.340 0.000 0.000 0.283 458 L C 0.295 177.123 176.870 -0.069 0.000 1.013 458 L CA -0.248 54.559 54.840 -0.054 0.000 0.816 458 L CB 1.842 43.865 42.059 -0.060 0.000 1.236 458 L HN 0.656 nan 8.230 nan 0.000 0.419 459 S N 0.808 116.472 115.700 -0.060 0.000 2.537 459 S HA 0.647 5.117 4.470 0.000 0.000 0.270 459 S C 0.226 174.783 174.600 -0.070 0.000 1.142 459 S CA 0.088 58.250 58.200 -0.063 0.000 0.870 459 S CB 1.946 65.118 63.200 -0.046 0.000 1.112 459 S HN 0.662 nan 8.310 nan 0.000 0.466 460 A N 2.083 124.853 122.820 -0.085 0.000 2.195 460 A HA 0.374 4.695 4.320 0.000 0.000 0.210 460 A C 0.995 178.513 177.584 -0.110 0.000 1.165 460 A CA 0.559 52.529 52.037 -0.113 0.000 0.806 460 A CB -0.216 18.685 19.000 -0.164 0.000 0.847 460 A HN 0.911 nan 8.150 nan 0.000 0.482 461 S N -0.139 115.509 115.700 -0.086 0.000 2.430 461 S HA 0.237 4.707 4.470 0.000 0.000 0.289 461 S C 0.716 175.265 174.600 -0.086 0.000 1.143 461 S CA -0.211 57.940 58.200 -0.082 0.000 1.067 461 S CB 0.972 64.138 63.200 -0.056 0.000 0.964 461 S HN 0.472 nan 8.310 nan 0.000 0.485 462 E N 3.460 123.601 120.200 -0.098 0.000 2.085 462 E HA -0.158 4.192 4.350 0.000 0.000 0.194 462 E C 1.997 178.511 176.600 -0.144 0.000 0.994 462 E CA 1.784 58.121 56.400 -0.104 0.000 0.801 462 E CB -0.117 29.522 29.700 -0.101 0.000 0.743 462 E HN 0.907 nan 8.360 nan 0.000 0.453 463 S N -0.736 114.858 115.700 -0.177 0.000 2.383 463 S HA -0.129 4.341 4.470 0.000 0.000 0.227 463 S C 2.113 176.433 174.600 -0.467 0.000 1.026 463 S CA 1.454 59.452 58.200 -0.336 0.000 0.981 463 S CB -0.567 62.496 63.200 -0.227 0.000 0.818 463 S HN 0.155 nan 8.310 nan 0.000 0.472 464 T N 2.696 117.151 114.554 -0.164 0.000 2.684 464 T HA 0.052 4.402 4.350 0.000 0.000 0.267 464 T C 1.683 176.363 174.700 -0.034 0.000 1.036 464 T CA 1.624 63.709 62.100 -0.024 0.000 1.148 464 T CB -0.562 68.318 68.868 0.020 0.000 0.863 464 T HN 0.362 nan 8.240 nan 0.000 0.436 465 I N 0.792 121.326 120.570 -0.059 0.000 2.194 465 I HA -0.204 3.966 4.170 0.000 0.000 0.246 465 I C 2.494 178.600 176.117 -0.018 0.000 1.093 465 I CA 1.320 62.601 61.300 -0.031 0.000 1.355 465 I CB -0.191 37.785 38.000 -0.040 0.000 1.046 465 I HN 0.085 nan 8.210 nan 0.000 0.413 466 K N -0.285 120.063 120.400 -0.088 0.000 2.057 466 K HA -0.148 4.172 4.320 0.000 0.000 0.206 466 K C 2.066 178.708 176.600 0.070 0.000 1.050 466 K CA 1.646 57.901 56.287 -0.053 0.000 0.935 466 K CB -0.702 31.705 32.500 -0.155 0.000 0.715 466 K HN 0.527 nan 8.250 nan 0.000 0.439 467 H N 0.122 119.211 119.070 0.033 0.000 2.456 467 H HA -0.056 4.500 4.556 0.000 0.000 0.296 467 H C 1.514 176.993 175.328 0.253 0.000 1.079 467 H CA 0.297 56.399 56.048 0.090 0.000 1.322 467 H CB 0.197 29.918 29.762 -0.069 0.000 1.388 467 H HN -0.078 nan 8.280 nan 0.000 0.538 468 L N 0.882 122.253 121.223 0.247 0.000 2.552 468 L HA -0.077 4.263 4.340 0.000 0.000 0.227 468 L C 1.567 178.528 176.870 0.151 0.000 1.146 468 L CA 1.085 56.029 54.840 0.172 0.000 0.858 468 L CB -0.370 41.750 42.059 0.102 0.000 0.969 468 L HN 0.321 nan 8.230 nan 0.000 0.451 469 Q N -1.361 118.547 119.800 0.180 0.000 2.515 469 Q HA 0.047 4.387 4.340 0.000 0.000 0.212 469 Q C 1.718 177.783 176.000 0.108 0.000 0.970 469 Q CA 0.447 56.329 55.803 0.133 0.000 0.941 469 Q CB 0.232 29.055 28.738 0.140 0.000 0.998 469 Q HN 0.278 nan 8.270 nan 0.000 0.518 470 V N 0.455 120.442 119.914 0.122 0.000 3.578 470 V HA 0.079 4.199 4.120 0.000 0.000 0.290 470 V C 0.043 176.168 176.094 0.052 0.000 1.376 470 V CA 0.176 62.496 62.300 0.034 0.000 1.083 470 V CB 0.467 32.242 31.823 -0.079 0.000 0.911 470 V HN 0.087 nan 8.190 nan 0.000 0.433 471 I N 1.507 122.125 120.570 0.081 0.000 2.312 471 I HA 0.365 4.535 4.170 0.000 0.000 0.290 471 I C 0.643 176.802 176.117 0.070 0.000 1.008 471 I CA -0.353 60.991 61.300 0.073 0.000 1.226 471 I CB 0.899 38.947 38.000 0.080 0.000 1.371 471 I HN 0.154 nan 8.210 nan 0.000 0.468 472 R N 4.113 124.655 120.500 0.070 0.000 2.538 472 R HA 0.226 4.566 4.340 0.000 0.000 0.282 472 R C 1.066 177.413 176.300 0.079 0.000 1.009 472 R CA 1.336 57.486 56.100 0.084 0.000 1.063 472 R CB 0.270 30.625 30.300 0.091 0.000 0.945 472 R HN 0.990 nan 8.270 nan 0.000 0.414 473 G N 2.363 111.208 108.800 0.074 0.000 2.194 473 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 473 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 473 G C -0.257 174.662 174.900 0.031 0.000 0.987 473 G CA 0.036 45.167 45.100 0.052 0.000 0.635 473 G HN 0.529 nan 8.290 nan 0.000 0.520 474 V N 2.292 122.229 119.914 0.038 0.000 2.394 474 V HA 0.727 4.847 4.120 0.000 0.000 0.282 474 V C 0.841 176.947 176.094 0.021 0.000 1.031 474 V CA 0.307 62.625 62.300 0.030 0.000 0.881 474 V CB 1.390 33.239 31.823 0.044 0.000 0.982 474 V HN 0.784 nan 8.190 nan 0.000 0.451 475 T N 1.123 115.681 114.554 0.007 0.000 2.949 475 T HA 0.672 5.022 4.350 0.000 0.000 0.287 475 T C -0.313 174.389 174.700 0.002 0.000 1.034 475 T CA -0.655 61.446 62.100 0.002 0.000 1.018 475 T CB 2.077 70.936 68.868 -0.014 0.000 1.135 475 T HN 0.531 nan 8.240 nan 0.000 0.532 476 T N 1.509 116.063 114.554 0.000 0.000 2.893 476 T HA 0.643 4.993 4.350 0.000 0.000 0.293 476 T C -1.306 173.387 174.700 -0.011 0.000 1.027 476 T CA -0.748 61.352 62.100 -0.001 0.000 0.988 476 T CB 1.245 70.118 68.868 0.009 0.000 1.043 476 T HN 0.788 nan 8.240 nan 0.000 0.461 477 M N 3.847 123.437 119.600 -0.017 0.000 2.124 477 M HA 0.402 4.882 4.480 0.000 0.000 0.280 477 M C -0.720 175.563 176.300 -0.029 0.000 0.954 477 M CA -0.612 54.675 55.300 -0.022 0.000 0.958 477 M CB 1.749 34.335 32.600 -0.023 0.000 1.611 477 M HN 0.603 nan 8.290 nan 0.000 0.449 478 Q N 2.761 122.542 119.800 -0.031 0.000 2.364 478 Q HA 0.460 4.800 4.340 0.000 0.000 0.267 478 Q C -1.733 174.242 176.000 -0.042 0.000 0.999 478 Q CA -0.017 55.761 55.803 -0.041 0.000 0.886 478 Q CB 1.314 30.025 28.738 -0.045 0.000 1.243 478 Q HN 0.696 nan 8.270 nan 0.000 0.415 479 V N 5.283 125.166 119.914 -0.051 0.000 2.876 479 V HA 0.485 4.605 4.120 0.000 0.000 0.312 479 V C -2.321 173.734 176.094 -0.066 0.000 1.085 479 V CA -2.126 60.145 62.300 -0.047 0.000 0.945 479 V CB 2.348 34.146 31.823 -0.042 0.000 1.017 479 V HN 0.847 nan 8.190 nan 0.000 0.428 480 P HA 0.233 nan 4.420 nan 0.000 0.271 480 P C -0.478 176.735 177.300 -0.145 0.000 1.233 480 P CA 0.004 63.054 63.100 -0.083 0.000 0.789 480 P CB 0.400 32.078 31.700 -0.038 0.000 0.951 481 S N 0.327 115.864 115.700 -0.272 0.000 2.593 481 S HA 0.255 4.725 4.470 0.000 0.000 0.269 481 S C -0.165 174.181 174.600 -0.424 0.000 1.334 481 S CA -0.011 57.837 58.200 -0.587 0.000 1.015 481 S CB -0.705 61.792 63.200 -1.172 0.000 0.912 481 S HN 0.428 nan 8.310 nan 0.000 0.541 482 F N -1.122 118.830 119.950 0.004 0.000 3.093 482 F HA -0.153 4.374 4.527 0.000 0.000 0.287 482 F C 0.291 176.090 175.800 -0.002 0.000 0.882 482 F CA 0.043 58.044 58.000 0.001 0.000 1.063 482 F CB -2.274 36.724 39.000 -0.005 0.000 1.097 482 F HN 0.382 nan 8.300 nan 0.000 0.604 483 Q N 1.014 120.870 119.800 0.094 0.000 2.257 483 Q HA 0.668 5.008 4.340 0.000 0.000 0.255 483 Q C 0.633 176.664 176.000 0.051 0.000 0.920 483 Q CA 0.169 56.011 55.803 0.065 0.000 0.927 483 Q CB 1.743 30.507 28.738 0.044 0.000 1.229 483 Q HN 0.349 nan 8.270 nan 0.000 0.433 484 G N 1.723 110.514 108.800 -0.015 0.000 2.491 484 G HA2 0.105 4.065 3.960 0.000 0.000 0.242 484 G HA3 0.105 4.065 3.960 0.000 0.000 0.242 484 G C 0.563 175.493 174.900 0.049 0.000 1.266 484 G CA -0.042 45.031 45.100 -0.046 0.000 0.844 484 G HN 0.745 nan 8.290 nan 0.000 0.571 485 T N 1.567 116.175 114.554 0.091 0.000 2.607 485 T HA -0.166 4.184 4.350 0.000 0.000 0.267 485 T C 1.940 176.721 174.700 0.135 0.000 1.049 485 T CA 1.911 64.114 62.100 0.171 0.000 1.162 485 T CB -0.262 68.727 68.868 0.202 0.000 0.863 485 T HN 0.532 nan 8.240 nan 0.000 0.424 486 D N 0.011 120.485 120.400 0.122 0.000 2.104 486 D HA -0.091 4.549 4.640 0.000 0.000 0.194 486 D C 2.135 178.556 176.300 0.201 0.000 0.994 486 D CA 1.128 55.216 54.000 0.146 0.000 0.830 486 D CB -0.500 40.394 40.800 0.158 0.000 0.959 486 D HN 0.422 nan 8.370 nan 0.000 0.452 487 H N -0.116 118.971 119.070 0.029 0.000 2.319 487 H HA -0.074 4.482 4.556 0.000 0.000 0.297 487 H C 2.321 177.657 175.328 0.014 0.000 1.097 487 H CA 0.888 56.948 56.048 0.021 0.000 1.285 487 H CB -0.721 29.056 29.762 0.024 0.000 1.368 487 H HN -0.007 nan 8.280 nan 0.000 0.495 488 V N 0.525 120.531 119.914 0.153 0.000 2.287 488 V HA -0.235 3.885 4.120 0.000 0.000 0.248 488 V C 2.508 178.625 176.094 0.039 0.000 1.053 488 V CA 1.911 64.253 62.300 0.069 0.000 1.027 488 V CB -0.592 31.254 31.823 0.038 0.000 0.646 488 V HN 0.319 nan 8.190 nan 0.000 0.447 489 I N -0.669 119.930 120.570 0.048 0.000 2.163 489 I HA -0.280 3.890 4.170 0.000 0.000 0.243 489 I C 2.721 178.848 176.117 0.017 0.000 1.085 489 I CA 1.607 62.924 61.300 0.029 0.000 1.347 489 I CB -0.368 37.656 38.000 0.040 0.000 1.044 489 I HN 0.170 nan 8.210 nan 0.000 0.408 490 R N 0.739 121.252 120.500 0.021 0.000 2.091 490 R HA -0.217 4.123 4.340 0.000 0.000 0.238 490 R C 2.090 178.379 176.300 -0.018 0.000 1.136 490 R CA 1.963 58.058 56.100 -0.009 0.000 0.959 490 R CB -0.574 29.703 30.300 -0.039 0.000 0.856 490 R HN 0.340 nan 8.270 nan 0.000 0.437 491 N N -0.284 118.408 118.700 -0.012 0.000 2.142 491 N HA -0.110 4.630 4.740 0.000 0.000 0.186 491 N C 1.458 176.960 175.510 -0.014 0.000 1.023 491 N CA 1.518 54.559 53.050 -0.016 0.000 0.852 491 N CB -0.160 38.323 38.487 -0.006 0.000 0.998 491 N HN 0.267 nan 8.380 nan 0.000 0.424 492 A N 0.504 123.318 122.820 -0.010 0.000 1.902 492 A HA -0.076 4.244 4.320 0.000 0.000 0.217 492 A C 2.264 179.839 177.584 -0.015 0.000 1.181 492 A CA 1.223 53.252 52.037 -0.013 0.000 0.623 492 A CB -0.773 18.218 19.000 -0.013 0.000 0.818 492 A HN 0.402 nan 8.150 nan 0.000 0.443 493 I N -0.500 120.063 120.570 -0.013 0.000 2.252 493 I HA -0.184 3.986 4.170 0.000 0.000 0.245 493 I C 2.295 178.402 176.117 -0.017 0.000 1.102 493 I CA 1.057 62.348 61.300 -0.014 0.000 1.385 493 I CB -0.325 37.668 38.000 -0.012 0.000 1.064 493 I HN 0.145 nan 8.210 nan 0.000 0.414 494 V N 0.273 120.176 119.914 -0.019 0.000 2.358 494 V HA -0.200 3.920 4.120 0.000 0.000 0.246 494 V C 2.444 178.526 176.094 -0.020 0.000 1.047 494 V CA 1.270 63.558 62.300 -0.020 0.000 1.035 494 V CB -0.352 31.456 31.823 -0.025 0.000 0.658 494 V HN 0.220 nan 8.190 nan 0.000 0.452 495 V N 0.462 120.364 119.914 -0.020 0.000 2.255 495 V HA -0.290 3.830 4.120 0.000 0.000 0.247 495 V C 2.770 178.852 176.094 -0.020 0.000 1.051 495 V CA 2.189 64.477 62.300 -0.019 0.000 1.018 495 V CB -1.124 30.688 31.823 -0.019 0.000 0.641 495 V HN 0.562 nan 8.190 nan 0.000 0.445 496 A N -0.554 122.255 122.820 -0.020 0.000 1.948 496 A HA -0.311 4.009 4.320 0.000 0.000 0.220 496 A C 2.354 179.926 177.584 -0.020 0.000 1.177 496 A CA 2.368 54.393 52.037 -0.020 0.000 0.636 496 A CB -0.529 18.459 19.000 -0.020 0.000 0.815 496 A HN 0.536 nan 8.150 nan 0.000 0.449 497 K N -0.383 120.006 120.400 -0.019 0.000 2.155 497 K HA -0.119 4.201 4.320 0.000 0.000 0.203 497 K C 1.762 178.352 176.600 -0.018 0.000 1.052 497 K CA 1.383 57.659 56.287 -0.018 0.000 0.948 497 K CB -0.113 32.377 32.500 -0.017 0.000 0.728 497 K HN 0.646 nan 8.250 nan 0.000 0.448 498 E N -0.026 120.163 120.200 -0.019 0.000 2.152 498 E HA -0.077 4.273 4.350 0.000 0.000 0.192 498 E C 1.433 178.020 176.600 -0.020 0.000 0.983 498 E CA 0.566 56.955 56.400 -0.019 0.000 0.818 498 E CB 0.213 29.902 29.700 -0.018 0.000 0.758 498 E HN 0.198 nan 8.360 nan 0.000 0.467 499 R N 0.744 121.231 120.500 -0.022 0.000 2.335 499 R HA 0.050 4.390 4.340 0.000 0.000 0.223 499 R C -0.181 176.103 176.300 -0.026 0.000 0.940 499 R CA 0.140 56.225 56.100 -0.025 0.000 1.086 499 R CB 0.040 30.324 30.300 -0.026 0.000 1.073 499 R HN 0.175 nan 8.270 nan 0.000 0.504 500 E N -0.127 120.059 120.200 -0.023 0.000 2.586 500 E HA -0.211 4.139 4.350 0.000 0.000 0.259 500 E C 0.259 176.845 176.600 -0.024 0.000 1.107 500 E CA 0.023 56.409 56.400 -0.023 0.000 0.754 500 E CB -0.664 29.022 29.700 -0.023 0.000 1.335 500 E HN 0.140 nan 8.360 nan 0.000 0.411 501 L N -0.854 120.355 121.223 -0.024 0.000 2.202 501 L HA 0.070 4.410 4.340 0.000 0.000 0.205 501 L C 1.115 177.973 176.870 -0.020 0.000 1.083 501 L CA 1.393 56.219 54.840 -0.024 0.000 0.790 501 L CB 0.154 42.198 42.059 -0.025 0.000 0.942 501 L HN 0.244 nan 8.230 nan 0.000 0.452 502 V N -3.976 115.927 119.914 -0.019 0.000 2.914 502 V HA 0.850 4.970 4.120 0.000 0.000 0.314 502 V C -0.268 175.817 176.094 -0.015 0.000 1.084 502 V CA -0.414 61.876 62.300 -0.017 0.000 0.963 502 V CB 1.478 33.291 31.823 -0.017 0.000 1.025 502 V HN 0.230 nan 8.190 nan 0.000 0.432 503 T N -0.768 113.778 114.554 -0.013 0.000 2.912 503 T HA 0.497 4.847 4.350 0.000 0.000 0.288 503 T C -0.120 174.573 174.700 -0.011 0.000 1.030 503 T CA -0.515 61.578 62.100 -0.012 0.000 1.020 503 T CB 1.731 70.592 68.868 -0.011 0.000 1.056 503 T HN 1.021 nan 8.240 nan 0.000 0.480 504 E N 0.438 120.631 120.200 -0.011 0.000 2.966 504 E HA 0.105 4.455 4.350 0.000 0.000 0.254 504 E C 1.416 178.010 176.600 -0.009 0.000 0.923 504 E CA 2.053 58.447 56.400 -0.010 0.000 0.960 504 E CB -0.255 29.440 29.700 -0.009 0.000 0.901 504 E HN 1.214 nan 8.360 nan 0.000 0.525 505 G N 4.165 112.960 108.800 -0.009 0.000 2.232 505 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 505 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 505 G C 0.179 175.074 174.900 -0.009 0.000 0.996 505 G CA 0.235 45.330 45.100 -0.008 0.000 0.626 505 G HN 0.562 nan 8.290 nan 0.000 0.509 506 E N 1.130 121.323 120.200 -0.010 0.000 2.366 506 E HA 0.501 4.851 4.350 0.000 0.000 0.266 506 E C 0.175 176.767 176.600 -0.013 0.000 1.051 506 E CA 0.058 56.450 56.400 -0.012 0.000 0.884 506 E CB 0.814 30.506 29.700 -0.013 0.000 1.006 506 E HN 0.215 nan 8.360 nan 0.000 0.417 507 S N 0.955 116.646 115.700 -0.014 0.000 2.592 507 S HA 0.314 4.784 4.470 0.000 0.000 0.271 507 S C -0.211 174.379 174.600 -0.017 0.000 1.326 507 S CA -0.552 57.639 58.200 -0.015 0.000 1.024 507 S CB 0.690 63.879 63.200 -0.017 0.000 0.921 507 S HN 0.248 nan 8.310 nan 0.000 0.527 508 I N 2.129 122.690 120.570 -0.015 0.000 2.582 508 I HA 0.453 4.623 4.170 0.000 0.000 0.292 508 I C -0.541 175.568 176.117 -0.014 0.000 1.066 508 I CA -0.764 60.527 61.300 -0.016 0.000 1.053 508 I CB 1.679 39.672 38.000 -0.012 0.000 1.241 508 I HN 0.511 nan 8.210 nan 0.000 0.421 509 V N 3.933 123.837 119.914 -0.017 0.000 2.384 509 V HA 0.837 4.957 4.120 0.000 0.000 0.287 509 V C 0.391 176.482 176.094 -0.006 0.000 1.020 509 V CA -0.408 61.884 62.300 -0.013 0.000 0.850 509 V CB 1.545 33.354 31.823 -0.023 0.000 0.987 509 V HN 1.032 nan 8.190 nan 0.000 0.436 510 A N 4.996 127.818 122.820 0.004 0.000 2.331 510 A HA 0.875 5.195 4.320 0.000 0.000 0.320 510 A C -0.873 176.727 177.584 0.026 0.000 1.138 510 A CA -0.536 51.508 52.037 0.012 0.000 0.790 510 A CB 1.592 20.604 19.000 0.019 0.000 1.206 510 A HN 0.635 nan 8.150 nan 0.000 0.470 511 V N 3.485 123.416 119.914 0.027 0.000 2.495 511 V HA 0.384 4.504 4.120 0.000 0.000 0.298 511 V C -0.725 175.416 176.094 0.078 0.000 1.031 511 V CA -0.520 61.810 62.300 0.051 0.000 0.871 511 V CB 1.554 33.400 31.823 0.039 0.000 0.988 511 V HN 0.922 nan 8.190 nan 0.000 0.432 512 H N 3.263 122.341 119.070 0.013 0.000 2.762 512 H HA 0.540 5.096 4.556 0.000 0.000 0.310 512 H C 0.191 175.528 175.328 0.015 0.000 1.004 512 H CA -0.505 55.552 56.048 0.014 0.000 1.267 512 H CB 1.499 31.268 29.762 0.013 0.000 1.437 512 H HN 0.778 nan 8.280 nan 0.000 0.498 513 G N 5.320 114.311 108.800 0.318 0.000 2.349 513 G HA2 0.410 4.370 3.960 0.000 0.000 0.281 513 G HA3 0.410 4.370 3.960 0.000 0.000 0.281 513 G C -0.169 174.914 174.900 0.304 0.000 1.182 513 G CA -0.572 44.662 45.100 0.223 0.000 0.899 513 G HN 0.578 nan 8.290 nan 0.000 0.455 514 M N 1.892 121.555 119.600 0.105 0.000 2.436 514 M HA 0.375 4.855 4.480 0.000 0.000 0.331 514 M C 0.173 176.493 176.300 0.032 0.000 1.135 514 M CA -0.723 54.591 55.300 0.023 0.000 0.987 514 M CB 2.226 34.730 32.600 -0.159 0.000 1.687 514 M HN 0.563 nan 8.290 nan 0.000 0.445 515 K N 1.019 121.445 120.400 0.042 0.000 3.278 515 K HA -0.228 4.092 4.320 0.000 0.000 0.270 515 K C 0.296 176.918 176.600 0.037 0.000 0.955 515 K CA 0.405 56.712 56.287 0.034 0.000 0.723 515 K CB -1.151 31.359 32.500 0.016 0.000 1.382 515 K HN 0.747 nan 8.250 nan 0.000 0.461 516 E N 0.939 121.170 120.200 0.052 0.000 2.108 516 E HA -0.237 4.113 4.350 0.000 0.000 0.203 516 E C 0.736 177.358 176.600 0.036 0.000 1.022 516 E CA 1.793 58.223 56.400 0.050 0.000 0.823 516 E CB 0.025 29.758 29.700 0.055 0.000 0.744 516 E HN 0.484 nan 8.360 nan 0.000 0.456 517 E N -1.030 119.188 120.200 0.029 0.000 2.624 517 E HA 0.240 4.590 4.350 0.000 0.000 0.210 517 E C -0.130 176.480 176.600 0.017 0.000 0.997 517 E CA -0.235 56.177 56.400 0.021 0.000 0.999 517 E CB 1.418 31.128 29.700 0.018 0.000 1.040 517 E HN 0.146 nan 8.360 nan 0.000 0.469 522 S N 1.935 117.634 115.700 -0.002 0.000 2.548 522 S HA 0.644 5.114 4.470 0.000 0.000 0.278 522 S C -2.268 172.326 174.600 -0.009 0.000 1.150 522 S CA -0.661 57.531 58.200 -0.013 0.000 0.907 522 S CB 1.004 64.184 63.200 -0.034 0.000 1.108 522 S HN 0.652 nan 8.310 nan 0.000 0.459 523 N N 2.653 121.353 118.700 -0.001 0.000 2.371 523 N HA 0.483 5.223 4.740 0.000 0.000 0.291 523 N C -1.738 173.783 175.510 0.018 0.000 1.053 523 N CA -0.507 52.555 53.050 0.021 0.000 0.870 523 N CB 2.000 40.507 38.487 0.032 0.000 1.503 523 N HN 0.602 nan 8.380 nan 0.000 0.485 524 L N 2.405 123.650 121.223 0.037 0.000 2.334 524 L HA 0.692 5.032 4.340 0.000 0.000 0.273 524 L C -1.361 175.537 176.870 0.047 0.000 1.013 524 L CA -0.632 54.228 54.840 0.035 0.000 0.816 524 L CB 1.800 43.881 42.059 0.037 0.000 1.278 524 L HN 0.522 nan 8.230 nan 0.000 0.431 525 L N 4.110 125.351 121.223 0.030 0.000 2.482 525 L HA 0.543 4.883 4.340 0.000 0.000 0.269 525 L C -1.418 175.463 176.870 0.018 0.000 0.967 525 L CA -0.476 54.378 54.840 0.024 0.000 0.851 525 L CB 1.223 43.288 42.059 0.010 0.000 1.242 525 L HN 0.640 nan 8.230 nan 0.000 0.404 526 K N 4.009 124.421 120.400 0.021 0.000 2.259 526 K HA 0.649 4.969 4.320 0.000 0.000 0.252 526 K C -1.379 175.225 176.600 0.007 0.000 0.936 526 K CA -0.786 55.510 56.287 0.015 0.000 0.810 526 K CB 2.819 35.334 32.500 0.024 0.000 1.143 526 K HN 0.372 nan 8.250 nan 0.000 0.427 527 V N 3.705 123.620 119.914 0.002 0.000 2.417 527 V HA 0.439 4.559 4.120 0.000 0.000 0.291 527 V C -0.309 175.785 176.094 -0.001 0.000 1.024 527 V CA -0.880 61.418 62.300 -0.004 0.000 0.861 527 V CB 1.202 33.019 31.823 -0.009 0.000 0.985 527 V HN 0.557 nan 8.190 nan 0.000 0.436 528 L N 1.785 123.006 121.223 -0.002 0.000 2.376 528 L HA 0.897 5.238 4.340 0.000 0.000 0.258 528 L C -0.263 176.604 176.870 -0.005 0.000 1.013 528 L CA -0.616 54.223 54.840 -0.001 0.000 0.822 528 L CB 1.286 43.347 42.059 0.003 0.000 1.388 528 L HN 0.607 nan 8.230 nan 0.000 0.413 529 T N 0.284 114.835 114.554 -0.005 0.000 2.794 529 T HA 0.605 4.955 4.350 0.000 0.000 0.280 529 T C 0.136 174.832 174.700 -0.007 0.000 0.987 529 T CA -0.417 61.678 62.100 -0.007 0.000 0.993 529 T CB 1.464 70.328 68.868 -0.007 0.000 0.939 529 T HN 0.778 nan 8.240 nan 0.000 0.449 530 V N 4.200 124.109 119.914 -0.009 0.000 2.540 530 V HA 0.080 4.200 4.120 0.000 0.000 0.297 530 V C 0.788 176.876 176.094 -0.010 0.000 1.024 530 V CA 0.207 62.501 62.300 -0.010 0.000 1.105 530 V CB -0.161 31.655 31.823 -0.012 0.000 0.938 530 V HN 0.836 nan 8.190 nan 0.000 0.482 531 E N 0.000 120.194 120.200 -0.010 0.000 2.725 531 E HA 0.000 4.350 4.350 0.000 0.000 0.291 531 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 531 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 531 E HN 0.000 nan 8.360 nan 0.000 0.440