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 3mbb_1_B DATA FIRST_RESID 57 DATA SEQUENCE IKPYRDRFPS HARLPRAGLP RAEILAEIAA MGAAESPAWR DGYASGAVYH DATA SEQUENCE GDEHHIAFLN EVYALQSQSN PLHPDLWPST AKFEAEVVAM TAHMLGGDAA DATA SEQUENCE GGTVCGTVTS GGTESLLLAM KTYRDWARAT KGITAPEAVV PVSAHAAFDK DATA SEQUENCE AAQYFGIKLV RTPLDADYRA DVAAMREAIT PNTVVVAGSA PGXPHGVVDP DATA SEQUENCE IPEIAALAAE HGIGCHVDAC LGGFILPWAE RLGYPVPPFD FRLEGVTSVS DATA SEQUENCE ADTHKYGYGA KGTSVILYRR PDLLHYQYFI AADWPGGLYF SPTFAGSRPG DATA SEQUENCE ALSATAWAAM LSLGEEGYLD ATRRILQAAD RLKAGVRAIP SLKILGDPLW DATA SEQUENCE VIAVASDELN IYQVMEEMAG RGWRLNGLHR PPAFHVALTL RHTEPGVVDR DATA SEQUENCE FLADLQDAVA QVRAHPEKAT GMAPVYGMAA AAPPELVRQV LTGFIDLLYE DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 57 I HA 0.000 nan 4.170 nan 0.000 0.288 57 I C 0.000 176.075 176.117 -0.071 0.000 1.063 57 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 57 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 58 K N 5.892 126.242 120.400 -0.083 0.000 2.484 58 K HA 0.399 4.716 4.320 -0.004 0.000 0.226 58 K C -1.780 174.731 176.600 -0.149 0.000 1.031 58 K CA -1.330 54.897 56.287 -0.100 0.000 1.026 58 K CB 1.635 34.103 32.500 -0.053 0.000 1.412 58 K HN 0.241 nan 8.250 nan 0.000 0.492 59 P HA -0.129 nan 4.420 nan 0.000 0.222 59 P C 0.090 177.184 177.300 -0.345 0.000 1.147 59 P CA 1.061 63.910 63.100 -0.419 0.000 0.790 59 P CB 0.131 31.398 31.700 -0.722 0.000 0.780 60 Y N -1.737 118.606 120.300 0.071 0.000 2.458 60 Y HA 0.302 4.850 4.550 -0.004 0.000 0.256 60 Y C 2.276 178.224 175.900 0.080 0.000 1.159 60 Y CA -0.796 57.384 58.100 0.134 0.000 1.261 60 Y CB -0.612 38.042 38.460 0.323 0.000 1.119 60 Y HN -0.189 nan 8.280 nan 0.000 0.524 61 R N 0.734 121.303 120.500 0.116 0.000 2.113 61 R HA -0.196 4.142 4.340 -0.004 0.000 0.244 61 R C 0.414 176.737 176.300 0.038 0.000 1.142 61 R CA 2.216 58.354 56.100 0.063 0.000 0.953 61 R CB -0.021 30.287 30.300 0.012 0.000 0.860 61 R HN 0.293 nan 8.270 nan 0.000 0.438 62 D N -1.663 118.742 120.400 0.007 0.000 2.398 62 D HA -0.003 4.635 4.640 -0.004 0.000 0.210 62 D C 1.380 177.632 176.300 -0.081 0.000 1.094 62 D CA 0.204 54.186 54.000 -0.030 0.000 0.839 62 D CB 0.472 41.248 40.800 -0.039 0.000 0.963 62 D HN 0.093 nan 8.370 nan 0.000 0.506 63 R N -0.242 120.191 120.500 -0.112 0.000 2.146 63 R HA 0.151 4.488 4.340 -0.004 0.000 0.206 63 R C -0.247 175.694 176.300 -0.598 0.000 1.049 63 R CA 0.748 56.618 56.100 -0.384 0.000 1.029 63 R CB 0.193 30.218 30.300 -0.459 0.000 0.949 63 R HN -0.157 nan 8.270 nan 0.000 0.471 64 F N 0.474 120.452 119.950 0.047 0.000 2.577 64 F HA 0.538 5.063 4.527 -0.004 0.000 0.318 64 F C -2.035 173.751 175.800 -0.023 0.000 1.065 64 F CA -3.109 54.896 58.000 0.009 0.000 0.929 64 F CB 1.277 40.274 39.000 -0.004 0.000 1.237 64 F HN -0.128 nan 8.300 nan 0.000 0.468 65 P HA 0.178 nan 4.420 nan 0.000 0.269 65 P C -0.741 176.443 177.300 -0.193 0.000 1.209 65 P CA -0.416 62.641 63.100 -0.073 0.000 0.776 65 P CB 0.675 32.289 31.700 -0.142 0.000 0.876 66 S N 1.499 117.073 115.700 -0.211 0.000 2.617 66 S HA 0.388 4.856 4.470 -0.004 0.000 0.283 66 S C -0.440 173.937 174.600 -0.372 0.000 1.189 66 S CA -0.671 57.419 58.200 -0.184 0.000 1.036 66 S CB 0.559 63.731 63.200 -0.047 0.000 1.014 66 S HN 0.413 nan 8.310 nan 0.000 0.522 67 H N 1.409 120.496 119.070 0.029 0.000 2.792 67 H HA 0.528 5.082 4.556 -0.004 0.000 0.298 67 H C 0.469 175.810 175.328 0.021 0.000 1.042 67 H CA -0.402 55.658 56.048 0.021 0.000 1.300 67 H CB 1.383 31.153 29.762 0.013 0.000 1.431 67 H HN 0.837 nan 8.280 nan 0.000 0.496 68 A N 3.659 126.536 122.820 0.094 0.000 2.147 68 A HA 0.160 4.477 4.320 -0.004 0.000 0.211 68 A C 0.993 178.617 177.584 0.067 0.000 1.160 68 A CA 0.374 52.452 52.037 0.068 0.000 0.781 68 A CB 0.416 19.439 19.000 0.039 0.000 0.842 68 A HN 0.506 nan 8.150 nan 0.000 0.475 69 R N -1.176 119.372 120.500 0.080 0.000 2.740 69 R HA 0.460 4.798 4.340 -0.004 0.000 0.273 69 R C -1.522 174.822 176.300 0.074 0.000 0.998 69 R CA -1.085 55.053 56.100 0.062 0.000 0.900 69 R CB 1.069 31.397 30.300 0.046 0.000 1.223 69 R HN 0.123 nan 8.270 nan 0.000 0.466 70 L N 3.024 124.274 121.223 0.045 0.000 2.525 70 L HA 0.128 4.466 4.340 -0.004 0.000 0.278 70 L C -1.825 175.072 176.870 0.044 0.000 1.218 70 L CA -1.266 53.593 54.840 0.031 0.000 0.878 70 L CB -0.592 41.477 42.059 0.015 0.000 1.127 70 L HN 0.486 nan 8.230 nan 0.000 0.492 71 P HA 0.126 nan 4.420 nan 0.000 0.269 71 P C 0.607 177.924 177.300 0.028 0.000 1.209 71 P CA -0.437 62.693 63.100 0.051 0.000 0.776 71 P CB 0.562 32.286 31.700 0.039 0.000 0.876 72 R N 1.717 122.235 120.500 0.029 0.000 2.073 72 R HA -0.016 4.322 4.340 -0.004 0.000 0.234 72 R C 0.435 176.743 176.300 0.014 0.000 1.134 72 R CA 1.308 57.420 56.100 0.020 0.000 0.952 72 R CB -0.599 29.713 30.300 0.019 0.000 0.850 72 R HN 0.637 nan 8.270 nan 0.000 0.433 73 A N -0.259 122.570 122.820 0.016 0.000 2.325 73 A HA 0.602 4.920 4.320 -0.004 0.000 0.333 73 A C -0.159 177.429 177.584 0.007 0.000 1.155 73 A CA -0.141 51.903 52.037 0.011 0.000 0.814 73 A CB 1.157 20.164 19.000 0.012 0.000 1.206 73 A HN 0.354 nan 8.150 nan 0.000 0.482 74 G N 0.652 109.453 108.800 0.001 0.000 2.414 74 G HA2 0.430 4.388 3.960 -0.004 0.000 0.236 74 G HA3 0.430 4.388 3.960 -0.004 0.000 0.236 74 G C -0.069 174.828 174.900 -0.005 0.000 1.293 74 G CA -0.240 44.856 45.100 -0.008 0.000 0.869 74 G HN 0.702 nan 8.290 nan 0.000 0.556 75 L N 3.035 124.249 121.223 -0.014 0.000 2.375 75 L HA 0.283 4.621 4.340 -0.004 0.000 0.271 75 L C -1.737 175.126 176.870 -0.011 0.000 1.107 75 L CA -1.785 53.051 54.840 -0.007 0.000 0.806 75 L CB 1.223 43.274 42.059 -0.012 0.000 1.146 75 L HN 0.328 nan 8.230 nan 0.000 0.447 76 P HA 0.142 nan 4.420 nan 0.000 0.268 76 P C 0.131 177.423 177.300 -0.013 0.000 1.204 76 P CA -0.182 62.915 63.100 -0.005 0.000 0.768 76 P CB 0.602 32.303 31.700 0.002 0.000 0.842 77 R N 2.619 123.110 120.500 -0.014 0.000 2.103 77 R HA -0.194 4.144 4.340 -0.004 0.000 0.242 77 R C 2.012 178.299 176.300 -0.020 0.000 1.142 77 R CA 1.905 57.992 56.100 -0.020 0.000 0.960 77 R CB -0.899 29.392 30.300 -0.014 0.000 0.858 77 R HN 0.537 nan 8.270 nan 0.000 0.439 78 A N 1.306 124.119 122.820 -0.012 0.000 1.933 78 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 78 A C 1.909 179.486 177.584 -0.011 0.000 1.175 78 A CA 1.453 53.484 52.037 -0.010 0.000 0.628 78 A CB -0.302 18.696 19.000 -0.003 0.000 0.814 78 A HN 0.352 nan 8.150 nan 0.000 0.444 79 E N -0.368 119.828 120.200 -0.007 0.000 2.072 79 E HA -0.115 4.233 4.350 -0.004 0.000 0.191 79 E C 1.877 178.462 176.600 -0.024 0.000 0.985 79 E CA 1.106 57.505 56.400 -0.001 0.000 0.801 79 E CB -0.283 29.426 29.700 0.014 0.000 0.750 79 E HN 0.692 nan 8.360 nan 0.000 0.452 80 I N 1.145 121.691 120.570 -0.040 0.000 2.208 80 I HA -0.300 3.868 4.170 -0.004 0.000 0.245 80 I C 2.339 178.402 176.117 -0.091 0.000 1.097 80 I CA 1.086 62.341 61.300 -0.074 0.000 1.363 80 I CB -0.199 37.754 38.000 -0.077 0.000 1.051 80 I HN 0.114 nan 8.210 nan 0.000 0.413 81 L N 0.302 121.486 121.223 -0.065 0.000 2.046 81 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 81 L C 2.869 179.697 176.870 -0.069 0.000 1.077 81 L CA 1.261 56.063 54.840 -0.064 0.000 0.747 81 L CB -0.744 41.291 42.059 -0.040 0.000 0.896 81 L HN 0.245 nan 8.230 nan 0.000 0.432 82 A N -0.051 122.740 122.820 -0.049 0.000 1.908 82 A HA -0.290 4.028 4.320 -0.004 0.000 0.218 82 A C 2.258 179.803 177.584 -0.066 0.000 1.181 82 A CA 2.078 54.096 52.037 -0.031 0.000 0.627 82 A CB -0.564 18.438 19.000 0.004 0.000 0.818 82 A HN 0.492 nan 8.150 nan 0.000 0.445 83 E N -0.217 119.903 120.200 -0.133 0.000 2.051 83 E HA -0.168 4.180 4.350 -0.004 0.000 0.192 83 E C 1.876 178.204 176.600 -0.455 0.000 0.991 83 E CA 1.361 57.540 56.400 -0.367 0.000 0.799 83 E CB -0.238 29.186 29.700 -0.460 0.000 0.748 83 E HN 0.674 nan 8.360 nan 0.000 0.449 84 I N 0.874 121.265 120.570 -0.298 0.000 2.286 84 I HA -0.239 3.928 4.170 -0.004 0.000 0.248 84 I C 2.574 178.594 176.117 -0.162 0.000 1.115 84 I CA 0.923 62.079 61.300 -0.241 0.000 1.392 84 I CB -0.365 37.537 38.000 -0.162 0.000 1.065 84 I HN 0.189 nan 8.210 nan 0.000 0.418 85 A N 0.891 123.645 122.820 -0.111 0.000 1.902 85 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 85 A C 2.573 180.134 177.584 -0.038 0.000 1.181 85 A CA 1.772 53.775 52.037 -0.056 0.000 0.623 85 A CB -0.771 18.208 19.000 -0.034 0.000 0.818 85 A HN 0.421 nan 8.150 nan 0.000 0.443 86 A N -0.437 122.360 122.820 -0.039 0.000 1.902 86 A HA -0.143 4.174 4.320 -0.004 0.000 0.217 86 A C 2.253 179.849 177.584 0.020 0.000 1.181 86 A CA 1.877 53.936 52.037 0.036 0.000 0.623 86 A CB -0.553 18.549 19.000 0.169 0.000 0.818 86 A HN 0.545 nan 8.150 nan 0.000 0.443 87 M N -0.672 118.855 119.600 -0.122 0.000 2.175 87 M HA -0.067 4.411 4.480 -0.004 0.000 0.264 87 M C 2.309 178.618 176.300 0.015 0.000 1.063 87 M CA 1.328 56.547 55.300 -0.134 0.000 1.119 87 M CB -0.577 31.789 32.600 -0.391 0.000 1.377 87 M HN 0.494 nan 8.290 nan 0.000 0.415 88 G N 0.152 108.951 108.800 -0.002 0.000 2.442 88 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.219 88 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.219 88 G C 1.628 176.551 174.900 0.038 0.000 1.141 88 G CA 0.992 46.121 45.100 0.049 0.000 0.763 88 G HN 0.542 nan 8.290 nan 0.000 0.554 89 A N 0.880 123.712 122.820 0.021 0.000 1.969 89 A HA 0.362 4.680 4.320 -0.004 0.000 0.218 89 A C 2.734 180.322 177.584 0.008 0.000 1.169 89 A CA 2.016 54.055 52.037 0.003 0.000 0.635 89 A CB -0.513 18.493 19.000 0.010 0.000 0.810 89 A HN 0.690 nan 8.150 nan 0.000 0.445 90 A N -0.287 122.568 122.820 0.058 0.000 1.897 90 A HA -0.067 4.251 4.320 -0.004 0.000 0.215 90 A C 1.904 179.521 177.584 0.054 0.000 1.181 90 A CA 1.491 53.578 52.037 0.082 0.000 0.620 90 A CB -0.303 18.816 19.000 0.198 0.000 0.821 90 A HN 0.586 nan 8.150 nan 0.000 0.443 91 E N 0.022 120.272 120.200 0.082 0.000 2.276 91 E HA -0.062 4.286 4.350 -0.004 0.000 0.193 91 E C 2.229 178.832 176.600 0.004 0.000 0.983 91 E CA 0.820 57.279 56.400 0.098 0.000 0.861 91 E CB 0.024 29.838 29.700 0.190 0.000 0.817 91 E HN 0.748 nan 8.360 nan 0.000 0.485 92 S N 1.132 116.764 115.700 -0.114 0.000 2.383 92 S HA -0.029 4.439 4.470 -0.004 0.000 0.227 92 S C -0.972 173.081 174.600 -0.911 0.000 1.026 92 S CA 0.398 58.239 58.200 -0.599 0.000 0.981 92 S CB -1.265 61.692 63.200 -0.404 0.000 0.818 92 S HN 0.039 nan 8.310 nan 0.000 0.472 93 P HA -0.076 nan 4.420 nan 0.000 0.215 93 P C 1.851 178.996 177.300 -0.259 0.000 1.157 93 P CA 1.938 64.839 63.100 -0.332 0.000 0.874 93 P CB -0.377 31.215 31.700 -0.180 0.000 0.790 94 A N 0.203 122.914 122.820 -0.181 0.000 1.892 94 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 94 A C 2.254 179.887 177.584 0.083 0.000 1.188 94 A CA 2.220 54.244 52.037 -0.020 0.000 0.631 94 A CB -1.982 17.026 19.000 0.013 0.000 0.822 94 A HN 0.436 nan 8.150 nan 0.000 0.447 95 W N -0.779 120.551 121.300 0.049 0.000 2.494 95 W HA 0.076 4.734 4.660 -0.004 0.000 0.286 95 W C 1.969 178.478 176.519 -0.016 0.000 1.218 95 W CA 0.578 57.934 57.345 0.018 0.000 1.313 95 W CB -0.696 28.767 29.460 0.006 0.000 1.105 95 W HN 0.326 nan 8.180 nan 0.000 0.561 96 R N 1.208 121.393 120.500 -0.525 0.000 2.091 96 R HA -0.155 4.183 4.340 -0.004 0.000 0.238 96 R C 1.059 177.265 176.300 -0.157 0.000 1.136 96 R CA 2.199 58.047 56.100 -0.419 0.000 0.959 96 R CB -0.371 29.476 30.300 -0.756 0.000 0.856 96 R HN -0.062 nan 8.270 nan 0.000 0.437 97 D N -1.256 119.054 120.400 -0.149 0.000 2.328 97 D HA 0.131 4.768 4.640 -0.004 0.000 0.221 97 D C 0.639 176.776 176.300 -0.270 0.000 1.072 97 D CA 0.895 54.809 54.000 -0.143 0.000 0.850 97 D CB 0.799 41.567 40.800 -0.052 0.000 0.922 97 D HN 0.518 nan 8.370 nan 0.000 0.516 98 G N 0.592 109.288 108.800 -0.174 0.000 2.132 98 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.228 98 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.228 98 G C 0.592 175.428 174.900 -0.106 0.000 1.000 98 G CA -0.108 44.893 45.100 -0.165 0.000 0.693 98 G HN 0.408 nan 8.290 nan 0.000 0.515 99 Y N 0.253 120.496 120.300 -0.095 0.000 2.511 99 Y HA 0.506 5.054 4.550 -0.004 0.000 0.279 99 Y C 1.942 177.972 175.900 0.218 0.000 1.157 99 Y CA 0.753 58.710 58.100 -0.239 0.000 1.300 99 Y CB 0.628 38.852 38.460 -0.394 0.000 1.052 99 Y HN 0.581 nan 8.280 nan 0.000 0.529 100 A N 0.125 123.193 122.820 0.414 0.000 2.260 100 A HA 0.430 4.748 4.320 -0.004 0.000 0.314 100 A C 0.075 177.932 177.584 0.456 0.000 1.257 100 A CA -0.565 51.703 52.037 0.386 0.000 0.871 100 A CB 0.466 19.633 19.000 0.279 0.000 1.166 100 A HN 0.072 nan 8.150 nan 0.000 0.522 101 S N 2.839 118.774 115.700 0.393 0.000 2.546 101 S HA 0.427 4.895 4.470 -0.004 0.000 0.290 101 S C 1.359 176.085 174.600 0.210 0.000 1.290 101 S CA 0.985 59.371 58.200 0.310 0.000 1.069 101 S CB -0.493 62.896 63.200 0.315 0.000 0.846 101 S HN 2.500 nan 8.310 nan 0.000 0.495 102 G N 4.623 113.500 108.800 0.128 0.000 2.627 102 G HA2 -0.018 3.940 3.960 -0.004 0.000 0.312 102 G HA3 -0.018 3.940 3.960 -0.004 0.000 0.312 102 G C 0.836 175.542 174.900 -0.323 0.000 1.299 102 G CA 1.256 46.240 45.100 -0.193 0.000 0.989 102 G HN 2.308 nan 8.290 nan 0.000 0.547 103 A N -4.171 118.484 122.820 -0.276 0.000 1.470 103 A HA -0.080 4.238 4.320 -0.004 0.000 0.224 103 A C 1.188 178.638 177.584 -0.222 0.000 0.453 103 A CA 2.846 54.805 52.037 -0.131 0.000 1.102 103 A CB -1.672 17.328 19.000 -0.001 0.000 1.462 103 A HN 2.333 nan 8.150 nan 0.000 0.719 104 V N -0.658 119.072 119.914 -0.307 0.000 2.443 104 V HA 0.573 4.690 4.120 -0.004 0.000 0.293 104 V C 0.358 176.300 176.094 -0.254 0.000 1.021 104 V CA 0.027 62.168 62.300 -0.265 0.000 0.848 104 V CB 1.409 33.020 31.823 -0.353 0.000 0.998 104 V HN 0.522 nan 8.190 nan 0.000 0.424 105 Y N 1.795 122.078 120.300 -0.028 0.000 2.436 105 Y HA 0.079 4.627 4.550 -0.004 0.000 0.288 105 Y C 2.100 178.072 175.900 0.121 0.000 1.112 105 Y CA 1.178 59.300 58.100 0.037 0.000 1.220 105 Y CB 0.221 38.648 38.460 -0.056 0.000 1.073 105 Y HN 0.745 nan 8.280 nan 0.000 0.552 106 H N -1.365 117.778 119.070 0.121 0.000 2.334 106 H HA 0.238 4.791 4.556 -0.004 0.000 0.307 106 H C 1.936 177.234 175.328 -0.051 0.000 1.092 106 H CA 1.477 57.428 56.048 -0.161 0.000 1.567 106 H CB 0.448 29.999 29.762 -0.351 0.000 1.505 106 H HN 0.220 nan 8.280 nan 0.000 0.637 107 G N 1.474 110.439 108.800 0.274 0.000 2.179 107 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.260 107 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.260 107 G C 0.034 175.168 174.900 0.390 0.000 0.977 107 G CA 0.810 46.088 45.100 0.296 0.000 0.641 107 G HN 0.633 nan 8.290 nan 0.000 0.533 108 D N 0.239 120.886 120.400 0.413 0.000 2.345 108 D HA 0.448 5.086 4.640 -0.004 0.000 0.247 108 D C 1.762 178.223 176.300 0.268 0.000 1.108 108 D CA 0.368 54.562 54.000 0.325 0.000 0.894 108 D CB 0.481 41.499 40.800 0.362 0.000 1.203 108 D HN 0.512 nan 8.370 nan 0.000 0.430 109 E N 2.003 122.329 120.200 0.209 0.000 2.106 109 E HA -0.273 4.074 4.350 -0.004 0.000 0.192 109 E C 1.009 177.623 176.600 0.022 0.000 0.984 109 E CA 1.144 57.606 56.400 0.104 0.000 0.806 109 E CB -0.222 29.488 29.700 0.017 0.000 0.750 109 E HN 0.618 nan 8.360 nan 0.000 0.458 110 H N -0.519 118.608 119.070 0.095 0.000 2.363 110 H HA -0.049 4.505 4.556 -0.004 0.000 0.301 110 H C 1.990 177.376 175.328 0.097 0.000 1.074 110 H CA 1.702 57.795 56.048 0.074 0.000 1.354 110 H CB -0.258 29.529 29.762 0.042 0.000 1.397 110 H HN 0.353 nan 8.280 nan 0.000 0.516 111 H N 0.365 119.496 119.070 0.101 0.000 2.321 111 H HA -0.094 4.459 4.556 -0.004 0.000 0.300 111 H C 2.040 177.398 175.328 0.050 0.000 1.087 111 H CA 1.902 57.947 56.048 -0.004 0.000 1.319 111 H CB -0.329 29.157 29.762 -0.460 0.000 1.379 111 H HN 0.268 nan 8.280 nan 0.000 0.501 112 I N 0.233 120.812 120.570 0.015 0.000 2.163 112 I HA -0.292 3.876 4.170 -0.004 0.000 0.243 112 I C 2.731 178.813 176.117 -0.059 0.000 1.085 112 I CA 1.130 62.403 61.300 -0.045 0.000 1.347 112 I CB -0.586 37.446 38.000 0.054 0.000 1.044 112 I HN 0.464 nan 8.210 nan 0.000 0.408 113 A N 0.746 123.564 122.820 -0.003 0.000 1.933 113 A HA -0.268 4.050 4.320 -0.004 0.000 0.218 113 A C 2.219 179.828 177.584 0.041 0.000 1.175 113 A CA 1.558 53.596 52.037 0.002 0.000 0.628 113 A CB -0.944 18.046 19.000 -0.017 0.000 0.814 113 A HN 0.485 nan 8.150 nan 0.000 0.444 114 F N 0.889 120.779 119.950 -0.100 0.000 2.069 114 F HA -0.156 4.369 4.527 -0.003 0.000 0.298 114 F C 1.853 177.577 175.800 -0.126 0.000 1.113 114 F CA 1.799 59.736 58.000 -0.105 0.000 1.214 114 F CB -0.581 38.343 39.000 -0.127 0.000 0.978 114 F HN 0.138 nan 8.300 nan 0.000 0.474 115 L N 0.287 121.190 121.223 -0.534 0.000 2.131 115 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 115 L C 2.126 178.842 176.870 -0.257 0.000 1.092 115 L CA 1.168 55.677 54.840 -0.551 0.000 0.759 115 L CB -0.965 40.823 42.059 -0.452 0.000 0.903 115 L HN 0.201 nan 8.230 nan 0.000 0.435 116 N N 0.072 118.680 118.700 -0.153 0.000 2.223 116 N HA -0.199 4.539 4.740 -0.004 0.000 0.185 116 N C 1.827 177.339 175.510 0.002 0.000 1.016 116 N CA 1.037 54.052 53.050 -0.058 0.000 0.863 116 N CB -0.080 38.377 38.487 -0.049 0.000 0.983 116 N HN 0.314 nan 8.380 nan 0.000 0.429 117 E N 0.632 120.809 120.200 -0.038 0.000 2.112 117 E HA 0.022 4.369 4.350 -0.004 0.000 0.190 117 E C 1.803 178.384 176.600 -0.032 0.000 0.979 117 E CA 0.294 56.693 56.400 -0.002 0.000 0.814 117 E CB -0.122 29.599 29.700 0.034 0.000 0.762 117 E HN -0.014 nan 8.360 nan 0.000 0.460 118 V N 0.661 120.490 119.914 -0.141 0.000 2.255 118 V HA -0.290 3.827 4.120 -0.004 0.000 0.247 118 V C 2.120 178.173 176.094 -0.069 0.000 1.051 118 V CA 2.224 64.433 62.300 -0.150 0.000 1.018 118 V CB -0.812 30.824 31.823 -0.312 0.000 0.641 118 V HN 0.413 nan 8.190 nan 0.000 0.445 119 Y N 1.271 121.490 120.300 -0.135 0.000 2.081 119 Y HA -0.307 4.241 4.550 -0.004 0.000 0.280 119 Y C 2.411 178.276 175.900 -0.059 0.000 1.163 119 Y CA 2.013 60.057 58.100 -0.092 0.000 1.135 119 Y CB -0.657 37.748 38.460 -0.092 0.000 0.970 119 Y HN 0.157 nan 8.280 nan 0.000 0.498 120 A N 0.393 123.267 122.820 0.090 0.000 1.892 120 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 120 A C 2.276 179.814 177.584 -0.077 0.000 1.188 120 A CA 2.144 54.197 52.037 0.026 0.000 0.631 120 A CB -1.284 17.759 19.000 0.072 0.000 0.822 120 A HN 0.588 nan 8.150 nan 0.000 0.447 121 L N -1.282 119.910 121.223 -0.051 0.000 2.201 121 L HA -0.128 4.210 4.340 -0.004 0.000 0.212 121 L C 2.063 178.903 176.870 -0.051 0.000 1.105 121 L CA 0.931 55.756 54.840 -0.024 0.000 0.775 121 L CB -0.236 41.834 42.059 0.018 0.000 0.913 121 L HN 0.422 nan 8.230 nan 0.000 0.440 122 Q N -0.907 118.805 119.800 -0.146 0.000 2.172 122 Q HA 0.071 4.409 4.340 -0.004 0.000 0.217 122 Q C 1.985 177.755 176.000 -0.383 0.000 0.832 122 Q CA 0.438 56.135 55.803 -0.178 0.000 1.010 122 Q CB 0.868 29.535 28.738 -0.119 0.000 1.133 122 Q HN 0.507 nan 8.270 nan 0.000 0.489 123 S N 0.244 115.661 115.700 -0.472 0.000 2.400 123 S HA -0.165 4.302 4.470 -0.004 0.000 0.232 123 S C 1.549 175.906 174.600 -0.405 0.000 1.025 123 S CA 0.935 58.729 58.200 -0.676 0.000 0.993 123 S CB 0.065 62.972 63.200 -0.488 0.000 0.808 123 S HN 0.209 nan 8.310 nan 0.000 0.478 124 Q N 1.467 121.101 119.800 -0.277 0.000 2.444 124 Q HA 0.275 4.613 4.340 -0.004 0.000 0.206 124 Q C 0.778 176.331 176.000 -0.744 0.000 0.948 124 Q CA 0.194 55.846 55.803 -0.250 0.000 0.946 124 Q CB -0.479 28.290 28.738 0.052 0.000 1.027 124 Q HN 0.606 nan 8.270 nan 0.000 0.513 125 S N 2.401 117.546 115.700 -0.926 0.000 2.525 125 S HA 0.067 4.535 4.470 -0.004 0.000 0.285 125 S C -0.068 173.894 174.600 -1.064 0.000 1.283 125 S CA -0.329 56.966 58.200 -1.509 0.000 1.072 125 S CB 0.087 62.825 63.200 -0.769 0.000 0.867 125 S HN 0.191 nan 8.310 nan 0.000 0.492 126 N N 5.395 123.353 118.700 -1.237 0.000 2.576 126 N HA 0.435 5.172 4.740 -0.004 0.000 0.269 126 N C -2.452 173.017 175.510 -0.069 0.000 1.058 126 N CA -2.179 50.630 53.050 -0.403 0.000 0.860 126 N CB 1.818 40.216 38.487 -0.148 0.000 1.249 126 N HN 0.230 nan 8.380 nan 0.000 0.525 127 P HA -0.053 nan 4.420 nan 0.000 0.236 127 P C 1.316 178.590 177.300 -0.043 0.000 1.172 127 P CA 0.234 63.336 63.100 0.004 0.000 0.759 127 P CB 0.320 32.007 31.700 -0.021 0.000 0.843 128 L N -0.743 120.395 121.223 -0.141 0.000 2.362 128 L HA -0.079 4.258 4.340 -0.004 0.000 0.219 128 L C 0.551 177.136 176.870 -0.474 0.000 1.134 128 L CA 1.592 56.210 54.840 -0.370 0.000 0.807 128 L CB -0.851 40.933 42.059 -0.459 0.000 0.927 128 L HN 0.124 nan 8.230 nan 0.000 0.447 129 H N -0.111 119.032 119.070 0.122 0.000 2.418 129 H HA 0.309 4.862 4.556 -0.005 0.000 0.238 129 H C -1.809 173.620 175.328 0.168 0.000 1.403 129 H CA -1.766 54.373 56.048 0.152 0.000 1.419 129 H CB 0.442 30.356 29.762 0.253 0.000 1.463 129 H HN 0.191 nan 8.280 nan 0.000 0.515 130 P HA -0.152 nan 4.420 nan 0.000 0.222 130 P C 1.156 178.490 177.300 0.057 0.000 1.147 130 P CA 0.993 64.160 63.100 0.112 0.000 0.790 130 P CB 0.428 32.176 31.700 0.081 0.000 0.780 131 D N 0.040 120.466 120.400 0.043 0.000 2.219 131 D HA -0.113 4.524 4.640 -0.004 0.000 0.205 131 D C 1.942 178.161 176.300 -0.136 0.000 0.970 131 D CA 0.811 54.792 54.000 -0.032 0.000 0.851 131 D CB -0.799 39.990 40.800 -0.017 0.000 0.943 131 D HN 0.251 nan 8.370 nan 0.000 0.488 132 L N -1.531 119.568 121.223 -0.207 0.000 2.298 132 L HA 0.110 4.448 4.340 -0.004 0.000 0.209 132 L C 0.874 177.283 176.870 -0.768 0.000 1.084 132 L CA 0.215 54.684 54.840 -0.620 0.000 0.816 132 L CB 0.144 41.551 42.059 -1.085 0.000 0.967 132 L HN 0.031 nan 8.230 nan 0.000 0.460 133 W N 0.585 121.861 121.300 -0.040 0.000 1.950 133 W HA 0.303 4.960 4.660 -0.005 0.000 0.289 133 W C -2.012 174.425 176.519 -0.138 0.000 0.883 133 W CA -1.529 55.764 57.345 -0.087 0.000 2.031 133 W CB 0.095 29.514 29.460 -0.069 0.000 2.266 133 W HN -0.024 nan 8.180 nan 0.000 0.400 134 P HA -0.200 nan 4.420 nan 0.000 0.220 134 P C 1.930 179.090 177.300 -0.233 0.000 1.148 134 P CA 1.922 64.962 63.100 -0.100 0.000 0.803 134 P CB 0.079 31.715 31.700 -0.107 0.000 0.782 135 S N -0.768 114.760 115.700 -0.288 0.000 2.365 135 S HA -0.197 4.271 4.470 -0.004 0.000 0.225 135 S C 1.881 175.784 174.600 -1.163 0.000 1.039 135 S CA 2.243 60.034 58.200 -0.681 0.000 1.033 135 S CB -2.147 60.775 63.200 -0.463 0.000 0.887 135 S HN 0.153 nan 8.310 nan 0.000 0.447 136 T N 2.474 116.691 114.554 -0.561 0.000 2.857 136 T HA 0.235 4.582 4.350 -0.004 0.000 0.266 136 T C 2.234 176.794 174.700 -0.232 0.000 1.048 136 T CA 1.060 62.952 62.100 -0.346 0.000 1.139 136 T CB -0.734 68.093 68.868 -0.069 0.000 0.874 136 T HN 0.620 nan 8.240 nan 0.000 0.455 137 A N 2.043 124.756 122.820 -0.178 0.000 1.933 137 A HA -0.130 4.187 4.320 -0.004 0.000 0.218 137 A C 2.246 179.750 177.584 -0.133 0.000 1.175 137 A CA 1.906 53.883 52.037 -0.100 0.000 0.628 137 A CB -0.552 18.412 19.000 -0.059 0.000 0.814 137 A HN 0.505 nan 8.150 nan 0.000 0.444 138 K N -0.819 119.416 120.400 -0.276 0.000 2.026 138 K HA -0.135 4.183 4.320 -0.004 0.000 0.208 138 K C 1.781 178.284 176.600 -0.161 0.000 1.048 138 K CA 1.644 57.787 56.287 -0.240 0.000 0.929 138 K CB -0.410 31.876 32.500 -0.357 0.000 0.713 138 K HN 0.521 nan 8.250 nan 0.000 0.439 139 F N 1.495 121.228 119.950 -0.362 0.000 2.095 139 F HA -0.193 4.332 4.527 -0.004 0.000 0.298 139 F C 2.359 178.134 175.800 -0.042 0.000 1.104 139 F CA 1.127 58.834 58.000 -0.488 0.000 1.232 139 F CB -0.145 38.545 39.000 -0.516 0.000 0.987 139 F HN 0.183 nan 8.300 nan 0.000 0.475 140 E N 0.687 120.981 120.200 0.156 0.000 2.047 140 E HA -0.186 4.162 4.350 -0.004 0.000 0.191 140 E C 2.415 179.107 176.600 0.153 0.000 0.987 140 E CA 0.890 57.381 56.400 0.152 0.000 0.799 140 E CB -0.352 29.405 29.700 0.096 0.000 0.752 140 E HN 0.379 nan 8.360 nan 0.000 0.449 141 A N 1.705 124.593 122.820 0.114 0.000 1.917 141 A HA -0.293 4.024 4.320 -0.004 0.000 0.219 141 A C 1.955 179.643 177.584 0.172 0.000 1.182 141 A CA 1.876 53.983 52.037 0.116 0.000 0.633 141 A CB -0.477 18.569 19.000 0.075 0.000 0.819 141 A HN 0.206 nan 8.150 nan 0.000 0.448 142 E N -0.744 119.608 120.200 0.253 0.000 2.112 142 E HA -0.035 4.313 4.350 -0.004 0.000 0.190 142 E C 1.984 178.793 176.600 0.348 0.000 0.979 142 E CA 0.802 57.404 56.400 0.338 0.000 0.814 142 E CB -0.201 29.819 29.700 0.533 0.000 0.762 142 E HN 0.371 nan 8.360 nan 0.000 0.460 143 V N 1.194 121.345 119.914 0.396 0.000 2.282 143 V HA -0.269 3.849 4.120 -0.004 0.000 0.249 143 V C 2.343 178.581 176.094 0.240 0.000 1.057 143 V CA 1.485 63.978 62.300 0.322 0.000 1.032 143 V CB -0.398 31.606 31.823 0.301 0.000 0.645 143 V HN 0.138 nan 8.190 nan 0.000 0.447 144 V N 0.042 120.074 119.914 0.197 0.000 2.295 144 V HA -0.272 3.846 4.120 -0.004 0.000 0.246 144 V C 2.683 178.856 176.094 0.132 0.000 1.049 144 V CA 2.120 64.510 62.300 0.150 0.000 1.024 144 V CB -1.127 30.771 31.823 0.127 0.000 0.648 144 V HN 0.576 nan 8.190 nan 0.000 0.447 145 A N -0.587 122.315 122.820 0.137 0.000 1.877 145 A HA -0.251 4.067 4.320 -0.004 0.000 0.216 145 A C 2.248 179.913 177.584 0.134 0.000 1.186 145 A CA 2.329 54.435 52.037 0.115 0.000 0.620 145 A CB -0.490 18.575 19.000 0.109 0.000 0.822 145 A HN 0.498 nan 8.150 nan 0.000 0.443 146 M N -0.881 118.818 119.600 0.165 0.000 2.117 146 M HA -0.128 4.350 4.480 -0.004 0.000 0.262 146 M C 2.251 178.655 176.300 0.174 0.000 1.065 146 M CA 2.000 57.411 55.300 0.184 0.000 1.114 146 M CB -0.841 31.884 32.600 0.208 0.000 1.361 146 M HN 0.445 nan 8.290 nan 0.000 0.408 147 T N 0.920 115.563 114.554 0.150 0.000 2.746 147 T HA -0.078 4.269 4.350 -0.004 0.000 0.267 147 T C 1.946 176.647 174.700 0.001 0.000 1.039 147 T CA 1.494 63.623 62.100 0.047 0.000 1.142 147 T CB -0.373 68.564 68.868 0.113 0.000 0.866 147 T HN 0.486 nan 8.240 nan 0.000 0.444 148 A N 1.661 124.513 122.820 0.052 0.000 1.883 148 A HA -0.234 4.084 4.320 -0.004 0.000 0.217 148 A C 2.171 179.761 177.584 0.011 0.000 1.186 148 A CA 1.946 53.998 52.037 0.025 0.000 0.624 148 A CB -1.106 17.889 19.000 -0.008 0.000 0.822 148 A HN 0.698 nan 8.150 nan 0.000 0.444 149 H N -0.739 118.312 119.070 -0.031 0.000 2.352 149 H HA -0.146 4.408 4.556 -0.004 0.000 0.299 149 H C 2.018 177.301 175.328 -0.076 0.000 1.097 149 H CA 2.028 58.053 56.048 -0.037 0.000 1.311 149 H CB -0.257 29.505 29.762 -0.000 0.000 1.377 149 H HN 0.512 nan 8.280 nan 0.000 0.504 150 M N 0.602 120.117 119.600 -0.142 0.000 2.213 150 M HA -0.116 4.362 4.480 -0.004 0.000 0.263 150 M C 0.944 177.008 176.300 -0.394 0.000 1.062 150 M CA 1.394 56.512 55.300 -0.303 0.000 1.105 150 M CB 0.094 32.530 32.600 -0.274 0.000 1.385 150 M HN 0.198 nan 8.290 nan 0.000 0.417 151 L N 0.287 121.341 121.223 -0.281 0.000 2.928 151 L HA 0.299 4.637 4.340 -0.004 0.000 0.236 151 L C 0.945 177.700 176.870 -0.193 0.000 1.290 151 L CA 0.103 54.772 54.840 -0.286 0.000 1.099 151 L CB -0.369 41.574 42.059 -0.193 0.000 1.437 151 L HN 0.630 nan 8.230 nan 0.000 0.493 152 G N -0.275 108.382 108.800 -0.239 0.000 2.143 152 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.248 152 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.248 152 G C 1.008 175.869 174.900 -0.065 0.000 0.991 152 G CA 0.243 45.239 45.100 -0.173 0.000 0.689 152 G HN 0.542 nan 8.290 nan 0.000 0.522 153 G N 0.332 109.089 108.800 -0.073 0.000 2.469 153 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.220 153 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.220 153 G C 1.233 176.066 174.900 -0.111 0.000 1.136 153 G CA 1.612 46.623 45.100 -0.149 0.000 0.759 153 G HN 0.486 nan 8.290 nan 0.000 0.562 154 D N 0.800 121.166 120.400 -0.056 0.000 2.218 154 D HA -0.006 4.632 4.640 -0.004 0.000 0.204 154 D C 2.679 178.957 176.300 -0.037 0.000 0.976 154 D CA 1.019 55.007 54.000 -0.019 0.000 0.853 154 D CB -0.299 40.522 40.800 0.036 0.000 0.939 154 D HN 0.350 nan 8.370 nan 0.000 0.481 155 A N 0.623 123.413 122.820 -0.049 0.000 2.066 155 A HA 0.085 4.402 4.320 -0.004 0.000 0.218 155 A C 2.194 179.758 177.584 -0.033 0.000 1.157 155 A CA 1.410 53.425 52.037 -0.037 0.000 0.670 155 A CB -0.332 18.645 19.000 -0.038 0.000 0.804 155 A HN 0.204 nan 8.150 nan 0.000 0.453 156 A N -1.613 121.173 122.820 -0.056 0.000 2.209 156 A HA 0.372 4.690 4.320 -0.004 0.000 0.212 156 A C 1.798 179.343 177.584 -0.065 0.000 1.158 156 A CA 1.340 53.334 52.037 -0.072 0.000 0.742 156 A CB -0.829 18.067 19.000 -0.174 0.000 0.790 156 A HN 1.831 nan 8.150 nan 0.000 0.472 157 G N -2.903 105.865 108.800 -0.053 0.000 2.141 157 G HA2 0.212 4.170 3.960 -0.004 0.000 0.231 157 G HA3 0.212 4.170 3.960 -0.004 0.000 0.231 157 G C 1.351 176.225 174.900 -0.043 0.000 0.984 157 G CA 0.581 45.657 45.100 -0.039 0.000 0.660 157 G HN 2.067 nan 8.290 nan 0.000 0.525 158 G N -1.296 107.469 108.800 -0.060 0.000 2.136 158 G HA2 -0.005 3.952 3.960 -0.004 0.000 0.242 158 G HA3 -0.005 3.952 3.960 -0.004 0.000 0.242 158 G C 1.226 176.083 174.900 -0.072 0.000 0.989 158 G CA 1.714 46.781 45.100 -0.055 0.000 0.682 158 G HN 2.213 nan 8.290 nan 0.000 0.522 159 T N -2.378 112.115 114.554 -0.101 0.000 3.060 159 T HA 0.478 4.825 4.350 -0.004 0.000 0.249 159 T C 1.126 175.729 174.700 -0.161 0.000 1.079 159 T CA 0.482 62.516 62.100 -0.110 0.000 1.013 159 T CB 0.697 69.506 68.868 -0.098 0.000 0.975 159 T HN 0.620 nan 8.240 nan 0.000 0.518 160 V N 3.043 122.813 119.914 -0.239 0.000 2.673 160 V HA 0.364 4.481 4.120 -0.004 0.000 0.303 160 V C 0.977 176.955 176.094 -0.192 0.000 1.046 160 V CA -0.645 61.438 62.300 -0.362 0.000 1.126 160 V CB -0.459 30.985 31.823 -0.631 0.000 0.934 160 V HN 0.899 nan 8.190 nan 0.000 0.487 161 C N 2.427 121.649 119.300 -0.130 0.000 3.336 161 C HA 1.086 5.544 4.460 -0.004 0.000 0.339 161 C C 0.119 175.153 174.990 0.073 0.000 1.468 161 C CA -0.075 58.934 59.018 -0.014 0.000 1.287 161 C CB 1.159 28.895 27.740 -0.006 0.000 1.682 161 C HN 1.357 nan 8.230 nan 0.000 0.451 162 G N -0.193 108.684 108.800 0.128 0.000 2.325 162 G HA2 0.767 4.724 3.960 -0.004 0.000 0.295 162 G HA3 0.767 4.724 3.960 -0.004 0.000 0.295 162 G C -0.978 174.031 174.900 0.180 0.000 1.274 162 G CA 0.438 45.650 45.100 0.187 0.000 0.857 162 G HN 2.091 nan 8.290 nan 0.000 0.499 163 T N -2.857 111.797 114.554 0.166 0.000 2.883 163 T HA 0.700 5.048 4.350 -0.004 0.000 0.301 163 T C -0.577 174.182 174.700 0.099 0.000 1.158 163 T CA -0.612 61.572 62.100 0.140 0.000 1.007 163 T CB 1.627 70.591 68.868 0.161 0.000 1.186 163 T HN 1.010 nan 8.240 nan 0.000 0.499 164 V N 2.710 122.676 119.914 0.087 0.000 2.686 164 V HA 0.592 4.710 4.120 -0.004 0.000 0.295 164 V C 1.137 177.254 176.094 0.037 0.000 1.055 164 V CA 0.079 62.419 62.300 0.066 0.000 1.050 164 V CB 1.033 32.903 31.823 0.078 0.000 0.984 164 V HN 1.311 nan 8.190 nan 0.000 0.482 165 T N -0.115 114.445 114.554 0.009 0.000 2.773 165 T HA 0.343 4.691 4.350 -0.004 0.000 0.278 165 T C 0.882 175.577 174.700 -0.009 0.000 1.011 165 T CA 0.094 62.188 62.100 -0.010 0.000 1.014 165 T CB 1.580 70.423 68.868 -0.041 0.000 1.293 165 T HN 0.649 nan 8.240 nan 0.000 0.554 166 S N -1.211 114.497 115.700 0.014 0.000 2.558 166 S HA 0.544 5.011 4.470 -0.004 0.000 0.217 166 S C 1.024 175.634 174.600 0.016 0.000 0.975 166 S CA 0.163 58.387 58.200 0.040 0.000 0.912 166 S CB -0.718 62.535 63.200 0.090 0.000 0.776 166 S HN 1.690 nan 8.310 nan 0.000 0.526 167 G N -0.859 107.904 108.800 -0.062 0.000 2.321 167 G HA2 0.423 4.381 3.960 -0.004 0.000 0.298 167 G HA3 0.423 4.381 3.960 -0.004 0.000 0.298 167 G C 0.429 175.274 174.900 -0.093 0.000 1.385 167 G CA -0.228 44.795 45.100 -0.129 0.000 0.856 167 G HN 0.352 nan 8.290 nan 0.000 0.584 168 G N -0.664 108.088 108.800 -0.079 0.000 2.469 168 G HA2 -0.080 3.877 3.960 -0.004 0.000 0.219 168 G HA3 -0.080 3.877 3.960 -0.004 0.000 0.219 168 G C 1.782 176.631 174.900 -0.086 0.000 1.150 168 G CA 2.631 47.688 45.100 -0.072 0.000 0.763 168 G HN 0.977 nan 8.290 nan 0.000 0.561 169 T N 0.238 114.759 114.554 -0.055 0.000 2.684 169 T HA -0.124 4.224 4.350 -0.004 0.000 0.267 169 T C 2.137 176.857 174.700 0.035 0.000 1.036 169 T CA 1.627 63.708 62.100 -0.032 0.000 1.148 169 T CB -0.200 68.695 68.868 0.046 0.000 0.863 169 T HN 0.591 nan 8.240 nan 0.000 0.436 170 E N 0.598 120.846 120.200 0.079 0.000 2.110 170 E HA -0.122 4.225 4.350 -0.004 0.000 0.193 170 E C 2.279 178.859 176.600 -0.033 0.000 0.988 170 E CA 1.193 57.658 56.400 0.109 0.000 0.804 170 E CB -0.067 29.692 29.700 0.098 0.000 0.745 170 E HN 0.352 nan 8.360 nan 0.000 0.458 171 S N 0.744 116.411 115.700 -0.055 0.000 2.368 171 S HA -0.140 4.327 4.470 -0.004 0.000 0.225 171 S C 1.937 176.469 174.600 -0.113 0.000 1.030 171 S CA 1.057 59.213 58.200 -0.074 0.000 0.999 171 S CB -0.217 62.960 63.200 -0.039 0.000 0.844 171 S HN 0.283 nan 8.310 nan 0.000 0.459 172 L N 1.041 122.172 121.223 -0.152 0.000 2.027 172 L HA -0.066 4.271 4.340 -0.004 0.000 0.206 172 L C 2.300 179.069 176.870 -0.168 0.000 1.074 172 L CA 0.998 55.650 54.840 -0.314 0.000 0.745 172 L CB -0.686 41.074 42.059 -0.498 0.000 0.898 172 L HN 0.283 nan 8.230 nan 0.000 0.433 173 L N -0.394 120.850 121.223 0.036 0.000 2.012 173 L HA -0.263 4.075 4.340 -0.004 0.000 0.210 173 L C 2.590 179.636 176.870 0.292 0.000 1.073 173 L CA 1.367 56.431 54.840 0.374 0.000 0.748 173 L CB -0.573 41.912 42.059 0.710 0.000 0.891 173 L HN 0.289 nan 8.230 nan 0.000 0.431 174 L N -0.356 120.886 121.223 0.033 0.000 2.046 174 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 174 L C 2.905 179.770 176.870 -0.008 0.000 1.077 174 L CA 1.227 55.996 54.840 -0.119 0.000 0.747 174 L CB -0.656 41.252 42.059 -0.251 0.000 0.896 174 L HN 0.246 nan 8.230 nan 0.000 0.432 175 A N -0.477 122.334 122.820 -0.015 0.000 1.902 175 A HA -0.228 4.090 4.320 -0.004 0.000 0.217 175 A C 2.322 179.988 177.584 0.138 0.000 1.181 175 A CA 1.605 53.663 52.037 0.036 0.000 0.623 175 A CB -0.384 18.505 19.000 -0.185 0.000 0.818 175 A HN 0.269 nan 8.150 nan 0.000 0.443 176 M N -0.389 119.283 119.600 0.120 0.000 2.067 176 M HA -0.149 4.329 4.480 -0.004 0.000 0.260 176 M C 2.191 178.554 176.300 0.106 0.000 1.069 176 M CA 2.057 57.490 55.300 0.222 0.000 1.117 176 M CB -1.133 31.630 32.600 0.272 0.000 1.334 176 M HN 0.558 nan 8.290 nan 0.000 0.407 177 K N -0.273 120.014 120.400 -0.187 0.000 2.063 177 K HA -0.156 4.161 4.320 -0.004 0.000 0.208 177 K C 1.841 178.370 176.600 -0.118 0.000 1.048 177 K CA 1.910 57.944 56.287 -0.423 0.000 0.928 177 K CB -0.009 32.032 32.500 -0.765 0.000 0.713 177 K HN 0.264 nan 8.250 nan 0.000 0.442 178 T N 0.194 114.701 114.554 -0.079 0.000 2.708 178 T HA -0.152 4.196 4.350 -0.004 0.000 0.266 178 T C 1.591 176.235 174.700 -0.094 0.000 1.037 178 T CA 1.636 63.670 62.100 -0.110 0.000 1.146 178 T CB -0.416 68.319 68.868 -0.222 0.000 0.865 178 T HN 0.318 nan 8.240 nan 0.000 0.435 179 Y N 1.079 121.443 120.300 0.106 0.000 2.224 179 Y HA -0.067 4.481 4.550 -0.004 0.000 0.289 179 Y C 2.775 178.811 175.900 0.228 0.000 1.146 179 Y CA 1.054 59.277 58.100 0.205 0.000 1.182 179 Y CB -0.197 38.372 38.460 0.182 0.000 0.983 179 Y HN 0.026 nan 8.280 nan 0.000 0.524 180 R N 0.709 121.365 120.500 0.260 0.000 2.094 180 R HA -0.211 4.126 4.340 -0.004 0.000 0.239 180 R C 1.453 177.798 176.300 0.075 0.000 1.137 180 R CA 2.386 58.581 56.100 0.159 0.000 0.943 180 R CB -0.339 30.037 30.300 0.126 0.000 0.850 180 R HN 0.275 nan 8.270 nan 0.000 0.433 181 D N -0.592 119.832 120.400 0.040 0.000 2.097 181 D HA -0.183 4.454 4.640 -0.004 0.000 0.197 181 D C 1.417 177.566 176.300 -0.252 0.000 0.984 181 D CA 1.189 55.188 54.000 -0.001 0.000 0.826 181 D CB -0.647 40.224 40.800 0.120 0.000 0.973 181 D HN 0.415 nan 8.370 nan 0.000 0.460 182 W N 2.162 123.039 121.300 -0.705 0.000 2.318 182 W HA -0.216 4.441 4.660 -0.004 0.000 0.313 182 W C 2.269 178.524 176.519 -0.440 0.000 1.221 182 W CA 2.608 59.311 57.345 -1.070 0.000 1.266 182 W CB -0.356 28.663 29.460 -0.735 0.000 1.150 182 W HN -0.038 nan 8.180 nan 0.000 0.496 183 A N 0.518 123.131 122.820 -0.344 0.000 1.968 183 A HA -0.119 4.199 4.320 -0.004 0.000 0.217 183 A C 2.120 179.490 177.584 -0.356 0.000 1.169 183 A CA 1.617 53.335 52.037 -0.531 0.000 0.638 183 A CB -0.896 18.026 19.000 -0.131 0.000 0.812 183 A HN 0.449 nan 8.150 nan 0.000 0.446 184 R N -0.350 120.028 120.500 -0.203 0.000 2.081 184 R HA -0.084 4.254 4.340 -0.004 0.000 0.235 184 R C 2.225 178.440 176.300 -0.142 0.000 1.131 184 R CA 1.448 57.475 56.100 -0.122 0.000 0.960 184 R CB -0.330 29.947 30.300 -0.039 0.000 0.856 184 R HN 0.428 nan 8.270 nan 0.000 0.436 185 A N -0.390 122.325 122.820 -0.175 0.000 1.930 185 A HA -0.090 4.228 4.320 -0.004 0.000 0.215 185 A C 2.005 179.498 177.584 -0.153 0.000 1.176 185 A CA 1.710 53.695 52.037 -0.085 0.000 0.632 185 A CB -0.329 18.725 19.000 0.090 0.000 0.819 185 A HN 0.600 nan 8.150 nan 0.000 0.445 186 T N -4.455 109.886 114.554 -0.355 0.000 3.001 186 T HA 0.271 4.618 4.350 -0.004 0.000 0.251 186 T C 1.155 175.650 174.700 -0.341 0.000 1.040 186 T CA 0.555 62.448 62.100 -0.346 0.000 0.985 186 T CB 0.093 68.678 68.868 -0.473 0.000 1.011 186 T HN 0.391 nan 8.240 nan 0.000 0.509 187 K N 0.474 120.648 120.400 -0.376 0.000 2.477 187 K HA 0.450 4.768 4.320 -0.004 0.000 0.208 187 K C 1.206 177.707 176.600 -0.164 0.000 1.117 187 K CA 0.116 56.241 56.287 -0.271 0.000 1.039 187 K CB 0.947 33.242 32.500 -0.342 0.000 0.937 187 K HN 0.299 nan 8.250 nan 0.000 0.570 188 G N 2.355 111.067 108.800 -0.146 0.000 2.203 188 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.263 188 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.263 188 G C 0.062 174.921 174.900 -0.068 0.000 1.012 188 G CA 0.135 45.184 45.100 -0.086 0.000 0.749 188 G HN 0.287 nan 8.290 nan 0.000 0.512 189 I N 1.326 121.844 120.570 -0.087 0.000 2.352 189 I HA 0.312 4.480 4.170 -0.004 0.000 0.290 189 I C 1.630 177.734 176.117 -0.022 0.000 1.036 189 I CA 0.509 61.781 61.300 -0.048 0.000 1.336 189 I CB 1.291 39.263 38.000 -0.048 0.000 1.407 189 I HN 0.249 nan 8.210 nan 0.000 0.497 190 T N 1.301 115.854 114.554 -0.002 0.000 3.003 190 T HA 0.330 4.677 4.350 -0.004 0.000 0.261 190 T C 0.584 175.303 174.700 0.031 0.000 1.003 190 T CA -0.027 62.082 62.100 0.015 0.000 0.917 190 T CB 0.495 69.371 68.868 0.013 0.000 1.084 190 T HN 0.551 nan 8.240 nan 0.000 0.522 191 A N 3.361 126.198 122.820 0.029 0.000 3.165 191 A HA 0.636 4.953 4.320 -0.004 0.000 0.331 191 A C -2.779 174.832 177.584 0.046 0.000 1.034 191 A CA -1.600 50.460 52.037 0.039 0.000 0.906 191 A CB 0.340 19.358 19.000 0.030 0.000 1.054 191 A HN 0.298 nan 8.150 nan 0.000 0.484 192 P HA 0.222 nan 4.420 nan 0.000 0.269 192 P C -0.432 176.914 177.300 0.076 0.000 1.209 192 P CA 0.494 63.638 63.100 0.074 0.000 0.776 192 P CB 1.004 32.766 31.700 0.104 0.000 0.876 193 E N 0.299 120.540 120.200 0.068 0.000 2.336 193 E HA 0.711 5.059 4.350 -0.004 0.000 0.267 193 E C -1.004 175.633 176.600 0.061 0.000 0.906 193 E CA -1.172 55.263 56.400 0.058 0.000 0.781 193 E CB 2.412 32.131 29.700 0.032 0.000 1.261 193 E HN 0.464 nan 8.360 nan 0.000 0.436 194 A N 1.324 124.176 122.820 0.055 0.000 2.393 194 A HA 0.597 4.915 4.320 -0.004 0.000 0.306 194 A C -1.123 176.454 177.584 -0.011 0.000 1.050 194 A CA -0.624 51.434 52.037 0.036 0.000 0.724 194 A CB 1.405 20.463 19.000 0.096 0.000 1.248 194 A HN 0.297 nan 8.150 nan 0.000 0.424 195 V N 2.931 122.812 119.914 -0.054 0.000 2.384 195 V HA 0.628 4.746 4.120 -0.004 0.000 0.287 195 V C -0.079 175.933 176.094 -0.136 0.000 1.020 195 V CA -0.307 61.944 62.300 -0.082 0.000 0.850 195 V CB 1.039 32.811 31.823 -0.085 0.000 0.987 195 V HN 1.233 nan 8.190 nan 0.000 0.436 196 V N 3.776 123.589 119.914 -0.167 0.000 3.078 196 V HA 0.800 4.917 4.120 -0.004 0.000 0.311 196 V C -2.984 173.005 176.094 -0.176 0.000 1.138 196 V CA -2.817 59.328 62.300 -0.259 0.000 1.007 196 V CB 2.465 33.961 31.823 -0.545 0.000 1.045 196 V HN 0.598 nan 8.190 nan 0.000 0.432 197 P HA 0.215 nan 4.420 nan 0.000 0.272 197 P C 0.824 178.082 177.300 -0.071 0.000 1.230 197 P CA -0.001 63.046 63.100 -0.088 0.000 0.788 197 P CB 1.171 32.834 31.700 -0.062 0.000 0.949 198 V N 1.791 121.687 119.914 -0.029 0.000 2.720 198 V HA -0.205 3.912 4.120 -0.004 0.000 0.256 198 V C 1.752 177.851 176.094 0.008 0.000 1.082 198 V CA 2.756 65.053 62.300 -0.005 0.000 1.101 198 V CB -1.214 30.618 31.823 0.016 0.000 0.693 198 V HN 0.699 nan 8.190 nan 0.000 0.479 199 S N 0.454 116.159 115.700 0.009 0.000 2.489 199 S HA 0.282 4.750 4.470 -0.004 0.000 0.228 199 S C 1.135 175.741 174.600 0.010 0.000 0.995 199 S CA 0.420 58.618 58.200 -0.002 0.000 0.934 199 S CB -0.439 62.768 63.200 0.011 0.000 0.771 199 S HN 0.864 nan 8.310 nan 0.000 0.522 200 A N 2.807 125.626 122.820 -0.002 0.000 2.520 200 A HA 0.138 4.456 4.320 -0.004 0.000 0.235 200 A C 0.502 178.230 177.584 0.239 0.000 1.065 200 A CA -0.164 51.903 52.037 0.050 0.000 0.764 200 A CB -0.394 18.437 19.000 -0.282 0.000 1.002 200 A HN 0.584 nan 8.150 nan 0.000 0.502 201 H N 1.433 120.727 119.070 0.372 0.000 3.038 201 H HA 0.062 4.616 4.556 -0.004 0.000 0.338 201 H C 1.580 177.073 175.328 0.275 0.000 1.041 201 H CA 0.784 57.003 56.048 0.284 0.000 1.394 201 H CB 0.767 30.661 29.762 0.221 0.000 1.357 201 H HN 0.754 nan 8.280 nan 0.000 0.600 202 A N 4.898 127.582 122.820 -0.227 0.000 2.032 202 A HA -0.223 4.095 4.320 -0.004 0.000 0.221 202 A C 2.490 180.144 177.584 0.116 0.000 1.165 202 A CA 1.741 53.749 52.037 -0.049 0.000 0.645 202 A CB -0.862 18.048 19.000 -0.149 0.000 0.807 202 A HN 0.835 nan 8.150 nan 0.000 0.453 203 A N -1.214 121.800 122.820 0.324 0.000 2.032 203 A HA -0.075 4.243 4.320 -0.004 0.000 0.221 203 A C 1.838 179.394 177.584 -0.046 0.000 1.165 203 A CA 1.488 53.602 52.037 0.128 0.000 0.645 203 A CB -0.813 18.237 19.000 0.084 0.000 0.807 203 A HN 0.525 nan 8.150 nan 0.000 0.453 204 F N 0.236 120.245 119.950 0.098 0.000 2.216 204 F HA -0.154 4.371 4.527 -0.004 0.000 0.300 204 F C 2.188 177.996 175.800 0.014 0.000 1.085 204 F CA 1.595 59.630 58.000 0.059 0.000 1.326 204 F CB -0.143 38.898 39.000 0.067 0.000 1.027 204 F HN 0.262 nan 8.300 nan 0.000 0.497 205 D N 0.006 120.499 120.400 0.155 0.000 2.183 205 D HA -0.151 4.487 4.640 -0.004 0.000 0.203 205 D C 2.189 178.450 176.300 -0.066 0.000 0.969 205 D CA 0.817 54.850 54.000 0.055 0.000 0.842 205 D CB -0.160 40.667 40.800 0.045 0.000 0.957 205 D HN 0.278 nan 8.370 nan 0.000 0.484 206 K N 1.063 121.364 120.400 -0.166 0.000 2.026 206 K HA -0.131 4.187 4.320 -0.004 0.000 0.208 206 K C 2.103 178.263 176.600 -0.732 0.000 1.048 206 K CA 1.262 57.252 56.287 -0.495 0.000 0.929 206 K CB 0.002 32.199 32.500 -0.506 0.000 0.713 206 K HN -0.050 nan 8.250 nan 0.000 0.439 207 A N 1.095 123.685 122.820 -0.384 0.000 1.877 207 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 207 A C 2.340 179.917 177.584 -0.011 0.000 1.186 207 A CA 2.001 53.946 52.037 -0.153 0.000 0.620 207 A CB -0.910 18.200 19.000 0.183 0.000 0.822 207 A HN 0.502 nan 8.150 nan 0.000 0.443 208 A N -0.622 122.228 122.820 0.050 0.000 1.883 208 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 208 A C 2.139 179.752 177.584 0.048 0.000 1.186 208 A CA 1.903 54.000 52.037 0.100 0.000 0.624 208 A CB -0.684 18.374 19.000 0.098 0.000 0.822 208 A HN 0.663 nan 8.150 nan 0.000 0.444 209 Q N -1.760 118.028 119.800 -0.021 0.000 2.079 209 Q HA -0.155 4.183 4.340 -0.004 0.000 0.200 209 Q C 2.038 178.078 176.000 0.066 0.000 0.974 209 Q CA 1.571 57.387 55.803 0.022 0.000 0.840 209 Q CB -0.306 28.446 28.738 0.024 0.000 0.898 209 Q HN 0.778 nan 8.270 nan 0.000 0.430 210 Y N -0.566 119.542 120.300 -0.320 0.000 2.114 210 Y HA -0.143 4.405 4.550 -0.003 0.000 0.284 210 Y C 1.568 177.216 175.900 -0.419 0.000 1.143 210 Y CA 0.655 58.419 58.100 -0.560 0.000 1.135 210 Y CB -0.513 37.218 38.460 -1.215 0.000 0.980 210 Y HN 0.117 nan 8.280 nan 0.000 0.499 211 F N -0.907 119.177 119.950 0.223 0.000 2.664 211 F HA 0.399 4.924 4.527 -0.004 0.000 0.303 211 F C 1.536 177.407 175.800 0.120 0.000 1.092 211 F CA 0.154 58.249 58.000 0.158 0.000 1.305 211 F CB 0.052 39.156 39.000 0.173 0.000 1.054 211 F HN 0.080 nan 8.300 nan 0.000 0.565 212 G N 2.308 111.233 108.800 0.209 0.000 2.333 212 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.296 212 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.296 212 G C -0.342 174.653 174.900 0.159 0.000 1.059 212 G CA -0.209 44.981 45.100 0.151 0.000 1.050 212 G HN 0.405 nan 8.290 nan 0.000 0.508 213 I N -0.365 120.307 120.570 0.171 0.000 2.433 213 I HA 0.342 4.509 4.170 -0.004 0.000 0.292 213 I C 0.575 176.761 176.117 0.115 0.000 1.001 213 I CA -0.951 60.443 61.300 0.157 0.000 1.119 213 I CB 1.906 40.031 38.000 0.209 0.000 1.289 213 I HN 0.106 nan 8.210 nan 0.000 0.438 214 K N 6.386 126.840 120.400 0.089 0.000 2.349 214 K HA 0.270 4.588 4.320 -0.004 0.000 0.289 214 K C -1.034 175.605 176.600 0.064 0.000 1.064 214 K CA -0.535 55.792 56.287 0.066 0.000 0.947 214 K CB 0.639 33.168 32.500 0.049 0.000 1.007 214 K HN 0.408 nan 8.250 nan 0.000 0.478 215 L N 6.102 127.362 121.223 0.062 0.000 2.265 215 L HA 0.259 4.597 4.340 -0.004 0.000 0.288 215 L C -1.194 175.691 176.870 0.025 0.000 1.058 215 L CA -0.296 54.577 54.840 0.056 0.000 0.809 215 L CB 1.498 43.603 42.059 0.077 0.000 1.179 215 L HN 0.356 nan 8.230 nan 0.000 0.429 216 V N 6.469 126.386 119.914 0.004 0.000 2.328 216 V HA 0.491 4.609 4.120 -0.004 0.000 0.278 216 V C 0.270 176.345 176.094 -0.032 0.000 1.021 216 V CA -0.643 61.650 62.300 -0.012 0.000 0.838 216 V CB 1.070 32.882 31.823 -0.018 0.000 0.999 216 V HN 0.657 nan 8.190 nan 0.000 0.447 217 R N 2.902 123.387 120.500 -0.025 0.000 2.312 217 R HA 0.607 4.945 4.340 -0.004 0.000 0.311 217 R C 0.146 176.426 176.300 -0.034 0.000 1.004 217 R CA -0.329 55.748 56.100 -0.037 0.000 0.902 217 R CB 1.684 31.971 30.300 -0.021 0.000 1.073 217 R HN 0.835 nan 8.270 nan 0.000 0.457 218 T N 0.501 115.028 114.554 -0.045 0.000 2.918 218 T HA 0.537 4.885 4.350 -0.004 0.000 0.286 218 T C -2.507 172.174 174.700 -0.032 0.000 1.026 218 T CA -2.504 59.573 62.100 -0.039 0.000 1.031 218 T CB 2.039 70.879 68.868 -0.048 0.000 1.046 218 T HN 0.220 nan 8.240 nan 0.000 0.479 219 P HA 0.383 nan 4.420 nan 0.000 0.274 219 P C -0.525 176.754 177.300 -0.036 0.000 1.246 219 P CA -0.707 62.375 63.100 -0.030 0.000 0.795 219 P CB 0.445 32.123 31.700 -0.036 0.000 1.006 220 L N 0.587 121.785 121.223 -0.043 0.000 2.387 220 L HA 0.402 4.740 4.340 -0.004 0.000 0.266 220 L C 1.065 177.871 176.870 -0.107 0.000 1.059 220 L CA -0.905 53.901 54.840 -0.057 0.000 0.801 220 L CB 0.413 42.448 42.059 -0.041 0.000 1.223 220 L HN 0.421 nan 8.230 nan 0.000 0.456 221 D N 0.665 121.003 120.400 -0.105 0.000 2.440 221 D HA 0.176 4.813 4.640 -0.004 0.000 0.269 221 D C 0.823 176.990 176.300 -0.221 0.000 1.249 221 D CA -0.151 53.774 54.000 -0.125 0.000 1.055 221 D CB 0.625 41.379 40.800 -0.076 0.000 1.104 221 D HN 0.519 nan 8.370 nan 0.000 0.561 222 A N -0.844 121.864 122.820 -0.185 0.000 2.119 222 A HA -0.076 4.242 4.320 -0.004 0.000 0.217 222 A C 1.105 178.563 177.584 -0.211 0.000 1.153 222 A CA 0.929 52.825 52.037 -0.234 0.000 0.692 222 A CB -0.440 18.483 19.000 -0.128 0.000 0.799 222 A HN 0.498 nan 8.150 nan 0.000 0.458 223 D N -1.970 118.368 120.400 -0.103 0.000 2.342 223 D HA 0.184 4.822 4.640 -0.004 0.000 0.221 223 D C -0.548 175.850 176.300 0.163 0.000 1.101 223 D CA -0.034 53.991 54.000 0.043 0.000 0.837 223 D CB -0.219 40.599 40.800 0.031 0.000 0.938 223 D HN 0.476 nan 8.370 nan 0.000 0.508 224 Y N -0.385 119.896 120.300 -0.031 0.000 4.490 224 Y HA -0.318 4.230 4.550 -0.004 0.000 0.233 224 Y C 0.580 176.499 175.900 0.032 0.000 1.101 224 Y CA 0.459 58.562 58.100 0.006 0.000 2.010 224 Y CB -1.819 36.630 38.460 -0.018 0.000 1.622 224 Y HN 0.021 nan 8.280 nan 0.000 0.675 225 R N 0.598 121.144 120.500 0.077 0.000 2.643 225 R HA 0.766 5.104 4.340 -0.004 0.000 0.272 225 R C 0.474 176.780 176.300 0.011 0.000 0.995 225 R CA -0.301 55.826 56.100 0.046 0.000 1.032 225 R CB 1.052 31.367 30.300 0.025 0.000 1.126 225 R HN 0.195 nan 8.270 nan 0.000 0.505 226 A N 1.673 124.495 122.820 0.003 0.000 2.567 226 A HA -0.078 4.240 4.320 -0.004 0.000 0.240 226 A C 0.006 177.575 177.584 -0.025 0.000 1.053 226 A CA 0.128 52.155 52.037 -0.017 0.000 0.755 226 A CB -0.082 18.901 19.000 -0.027 0.000 0.978 226 A HN 0.642 nan 8.150 nan 0.000 0.507 227 D N 2.901 123.281 120.400 -0.032 0.000 2.365 227 D HA 0.256 4.894 4.640 -0.004 0.000 0.237 227 D C 0.936 177.217 176.300 -0.032 0.000 1.190 227 D CA -0.238 53.742 54.000 -0.034 0.000 0.867 227 D CB 0.825 41.601 40.800 -0.040 0.000 1.050 227 D HN 0.106 nan 8.370 nan 0.000 0.491 228 V N 4.237 124.135 119.914 -0.027 0.000 2.719 228 V HA -0.122 3.996 4.120 -0.004 0.000 0.252 228 V C 2.476 178.556 176.094 -0.022 0.000 1.065 228 V CA 1.527 63.812 62.300 -0.025 0.000 1.086 228 V CB -0.673 31.140 31.823 -0.017 0.000 0.700 228 V HN 0.659 nan 8.190 nan 0.000 0.467 229 A N 0.565 123.374 122.820 -0.019 0.000 1.908 229 A HA -0.151 4.167 4.320 -0.004 0.000 0.218 229 A C 2.428 179.998 177.584 -0.022 0.000 1.181 229 A CA 2.149 54.177 52.037 -0.015 0.000 0.627 229 A CB -0.705 18.287 19.000 -0.014 0.000 0.818 229 A HN 0.565 nan 8.150 nan 0.000 0.445 230 A N -0.692 122.111 122.820 -0.029 0.000 1.930 230 A HA -0.061 4.257 4.320 -0.004 0.000 0.217 230 A C 2.237 179.796 177.584 -0.042 0.000 1.175 230 A CA 1.661 53.679 52.037 -0.033 0.000 0.627 230 A CB -0.513 18.467 19.000 -0.034 0.000 0.815 230 A HN 0.547 nan 8.150 nan 0.000 0.443 231 M N -1.165 118.406 119.600 -0.048 0.000 2.086 231 M HA -0.146 4.332 4.480 -0.004 0.000 0.261 231 M C 2.400 178.650 176.300 -0.082 0.000 1.067 231 M CA 1.968 57.228 55.300 -0.066 0.000 1.116 231 M CB -0.400 32.160 32.600 -0.067 0.000 1.348 231 M HN 0.532 nan 8.290 nan 0.000 0.407 232 R N 0.902 121.362 120.500 -0.065 0.000 2.080 232 R HA -0.246 4.091 4.340 -0.004 0.000 0.236 232 R C 1.997 178.255 176.300 -0.070 0.000 1.137 232 R CA 2.275 58.332 56.100 -0.073 0.000 0.943 232 R CB -0.301 29.997 30.300 -0.003 0.000 0.846 232 R HN 0.230 nan 8.270 nan 0.000 0.431 233 E N 0.199 120.375 120.200 -0.039 0.000 2.209 233 E HA -0.146 4.201 4.350 -0.004 0.000 0.196 233 E C 1.484 178.060 176.600 -0.040 0.000 0.993 233 E CA 1.631 58.014 56.400 -0.028 0.000 0.819 233 E CB -0.148 29.540 29.700 -0.020 0.000 0.745 233 E HN 0.514 nan 8.360 nan 0.000 0.477 234 A N 0.034 122.821 122.820 -0.055 0.000 2.169 234 A HA 0.138 4.456 4.320 -0.004 0.000 0.212 234 A C 0.919 178.462 177.584 -0.069 0.000 1.153 234 A CA -0.042 51.963 52.037 -0.053 0.000 0.756 234 A CB -0.309 18.660 19.000 -0.053 0.000 0.813 234 A HN 0.239 nan 8.150 nan 0.000 0.471 235 I N 1.732 122.235 120.570 -0.111 0.000 2.556 235 I HA 0.173 4.341 4.170 -0.004 0.000 0.284 235 I C 0.925 176.996 176.117 -0.077 0.000 1.114 235 I CA 0.209 61.422 61.300 -0.145 0.000 1.418 235 I CB 1.126 38.919 38.000 -0.344 0.000 1.394 235 I HN 0.362 nan 8.210 nan 0.000 0.552 236 T N 2.518 117.047 114.554 -0.043 0.000 2.888 236 T HA 0.445 4.793 4.350 -0.004 0.000 0.288 236 T C -2.248 172.459 174.700 0.011 0.000 1.063 236 T CA -1.780 60.316 62.100 -0.007 0.000 1.010 236 T CB 1.739 70.606 68.868 -0.001 0.000 1.214 236 T HN 0.211 nan 8.240 nan 0.000 0.533 237 P HA 0.096 nan 4.420 nan 0.000 0.228 237 P C 0.806 178.116 177.300 0.017 0.000 1.151 237 P CA 0.555 63.671 63.100 0.026 0.000 0.770 237 P CB -0.015 31.697 31.700 0.020 0.000 0.786 238 N N -1.821 116.888 118.700 0.015 0.000 2.336 238 N HA 0.020 4.758 4.740 -0.004 0.000 0.189 238 N C 0.061 175.587 175.510 0.027 0.000 1.113 238 N CA 0.501 53.561 53.050 0.017 0.000 0.858 238 N CB -0.344 38.154 38.487 0.018 0.000 0.970 238 N HN 0.089 nan 8.380 nan 0.000 0.471 239 T N 0.494 115.061 114.554 0.022 0.000 2.870 239 T HA 0.133 4.481 4.350 -0.004 0.000 0.300 239 T C 1.732 176.466 174.700 0.058 0.000 0.989 239 T CA -0.216 61.898 62.100 0.022 0.000 1.139 239 T CB 1.613 70.471 68.868 -0.018 0.000 0.920 239 T HN 0.046 nan 8.240 nan 0.000 0.537 240 V N 1.658 121.623 119.914 0.084 0.000 3.570 240 V HA 0.561 4.679 4.120 -0.004 0.000 0.257 240 V C 0.403 176.559 176.094 0.103 0.000 1.272 240 V CA 0.035 62.440 62.300 0.173 0.000 1.079 240 V CB 0.250 32.216 31.823 0.238 0.000 0.829 240 V HN 0.559 nan 8.190 nan 0.000 0.454 241 V N 0.802 120.695 119.914 -0.035 0.000 3.077 241 V HA 0.701 4.819 4.120 -0.004 0.000 0.299 241 V C -1.132 174.880 176.094 -0.136 0.000 1.276 241 V CA -0.032 62.132 62.300 -0.228 0.000 0.993 241 V CB 2.352 33.887 31.823 -0.481 0.000 1.076 241 V HN 0.608 nan 8.190 nan 0.000 0.434 242 V N 2.904 122.729 119.914 -0.149 0.000 2.815 242 V HA 1.091 5.209 4.120 -0.004 0.000 0.314 242 V C -0.043 175.991 176.094 -0.099 0.000 1.064 242 V CA -0.140 62.091 62.300 -0.115 0.000 0.952 242 V CB 1.427 33.191 31.823 -0.099 0.000 1.020 242 V HN 1.781 nan 8.190 nan 0.000 0.439 243 A N 1.440 124.192 122.820 -0.113 0.000 2.454 243 A HA 1.046 5.363 4.320 -0.004 0.000 0.302 243 A C -0.086 177.438 177.584 -0.099 0.000 1.079 243 A CA -0.194 51.800 52.037 -0.072 0.000 0.731 243 A CB 1.798 20.728 19.000 -0.117 0.000 1.299 243 A HN 1.955 nan 8.150 nan 0.000 0.413 244 G N -0.343 108.432 108.800 -0.040 0.000 2.642 244 G HA2 0.588 4.545 3.960 -0.004 0.000 0.293 244 G HA3 0.588 4.545 3.960 -0.004 0.000 0.293 244 G C -0.904 174.004 174.900 0.014 0.000 1.341 244 G CA -0.365 44.714 45.100 -0.035 0.000 0.916 244 G HN 0.829 nan 8.290 nan 0.000 0.474 245 S N -0.909 114.801 115.700 0.017 0.000 2.501 245 S HA 0.727 5.195 4.470 -0.004 0.000 0.301 245 S C 0.015 174.617 174.600 0.004 0.000 1.096 245 S CA -0.209 58.019 58.200 0.047 0.000 1.063 245 S CB 1.785 65.023 63.200 0.064 0.000 1.042 245 S HN 1.414 nan 8.310 nan 0.000 0.494 246 A N 3.877 126.691 122.820 -0.009 0.000 3.216 246 A HA 0.592 4.910 4.320 -0.004 0.000 0.321 246 A C -2.890 174.629 177.584 -0.108 0.000 1.042 246 A CA -1.220 50.758 52.037 -0.099 0.000 0.838 246 A CB 0.440 19.363 19.000 -0.128 0.000 1.136 246 A HN 0.502 nan 8.150 nan 0.000 0.483 247 P HA 0.516 nan 4.420 nan 0.000 0.286 247 P C 0.640 177.908 177.300 -0.055 0.000 1.292 247 P CA -0.136 62.896 63.100 -0.113 0.000 0.842 247 P CB 1.308 32.858 31.700 -0.251 0.000 1.207 251 H N -0.705 118.351 119.070 -0.024 0.000 3.233 251 H HA 0.496 5.050 4.556 -0.004 0.000 0.263 251 H C 1.022 176.228 175.328 -0.204 0.000 1.168 251 H CA 0.142 56.108 56.048 -0.136 0.000 1.159 251 H CB 0.973 30.618 29.762 -0.195 0.000 1.593 251 H HN 0.265 nan 8.280 nan 0.000 0.580 252 G N 1.899 110.599 108.800 -0.166 0.000 2.168 252 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.257 252 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.257 252 G C 0.364 175.098 174.900 -0.276 0.000 0.997 252 G CA 0.557 45.446 45.100 -0.352 0.000 0.708 252 G HN 0.464 nan 8.290 nan 0.000 0.520 253 V N -2.394 117.446 119.914 -0.123 0.000 2.612 253 V HA 0.853 4.971 4.120 -0.004 0.000 0.301 253 V C 0.616 176.672 176.094 -0.063 0.000 1.046 253 V CA -1.201 61.055 62.300 -0.073 0.000 0.946 253 V CB 2.167 33.995 31.823 0.009 0.000 1.003 253 V HN 0.509 nan 8.190 nan 0.000 0.459 254 V N 3.848 123.729 119.914 -0.056 0.000 2.432 254 V HA 0.323 4.441 4.120 -0.004 0.000 0.275 254 V C 0.300 176.384 176.094 -0.017 0.000 1.043 254 V CA -0.293 61.976 62.300 -0.052 0.000 0.925 254 V CB 0.778 32.559 31.823 -0.070 0.000 0.985 254 V HN 0.992 nan 8.190 nan 0.000 0.466 255 D N 6.020 126.413 120.400 -0.011 0.000 2.363 255 D HA 0.193 4.830 4.640 -0.004 0.000 0.240 255 D C -2.251 174.048 176.300 -0.000 0.000 1.236 255 D CA -1.326 52.672 54.000 -0.003 0.000 0.927 255 D CB 0.737 41.531 40.800 -0.009 0.000 1.150 255 D HN 0.325 nan 8.370 nan 0.000 0.458 256 P HA 0.105 nan 4.420 nan 0.000 0.237 256 P C 0.892 178.190 177.300 -0.003 0.000 1.788 256 P CA -0.164 62.936 63.100 -0.000 0.000 1.061 256 P CB -0.054 31.643 31.700 -0.005 0.000 1.967 257 I N 2.314 122.887 120.570 0.005 0.000 2.208 257 I HA -0.151 4.016 4.170 -0.004 0.000 0.245 257 I C -0.653 175.454 176.117 -0.017 0.000 1.097 257 I CA 1.440 62.738 61.300 -0.005 0.000 1.363 257 I CB -2.662 35.349 38.000 0.019 0.000 1.051 257 I HN 0.191 nan 8.210 nan 0.000 0.413 258 P HA -0.144 nan 4.420 nan 0.000 0.215 258 P C 1.542 178.835 177.300 -0.011 0.000 1.153 258 P CA 1.458 64.549 63.100 -0.015 0.000 0.853 258 P CB 0.055 31.750 31.700 -0.008 0.000 0.788 259 E N -0.874 119.322 120.200 -0.007 0.000 2.107 259 E HA -0.093 4.254 4.350 -0.004 0.000 0.191 259 E C 1.989 178.587 176.600 -0.004 0.000 0.982 259 E CA 0.832 57.230 56.400 -0.004 0.000 0.809 259 E CB -0.755 28.943 29.700 -0.003 0.000 0.756 259 E HN 0.229 nan 8.360 nan 0.000 0.459 260 I N 0.822 121.383 120.570 -0.014 0.000 2.179 260 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 260 I C 2.389 178.495 176.117 -0.018 0.000 1.088 260 I CA 1.069 62.356 61.300 -0.021 0.000 1.357 260 I CB -0.367 37.612 38.000 -0.035 0.000 1.051 260 I HN 0.105 nan 8.210 nan 0.000 0.409 261 A N 0.780 123.585 122.820 -0.025 0.000 1.940 261 A HA -0.204 4.114 4.320 -0.004 0.000 0.219 261 A C 2.516 180.100 177.584 -0.001 0.000 1.176 261 A CA 2.051 54.072 52.037 -0.025 0.000 0.631 261 A CB -0.853 18.121 19.000 -0.043 0.000 0.814 261 A HN 0.455 nan 8.150 nan 0.000 0.446 262 A N -0.599 122.224 122.820 0.004 0.000 1.930 262 A HA 0.029 4.346 4.320 -0.004 0.000 0.217 262 A C 2.171 179.782 177.584 0.045 0.000 1.175 262 A CA 1.280 53.328 52.037 0.017 0.000 0.627 262 A CB -0.522 18.484 19.000 0.010 0.000 0.815 262 A HN 0.497 nan 8.150 nan 0.000 0.443 263 L N -0.576 120.680 121.223 0.056 0.000 1.989 263 L HA -0.241 4.097 4.340 -0.004 0.000 0.211 263 L C 2.988 179.970 176.870 0.186 0.000 1.071 263 L CA 1.729 56.642 54.840 0.122 0.000 0.749 263 L CB -0.635 41.458 42.059 0.057 0.000 0.890 263 L HN 0.457 nan 8.230 nan 0.000 0.431 264 A N -0.216 122.655 122.820 0.084 0.000 1.865 264 A HA -0.264 4.053 4.320 -0.004 0.000 0.217 264 A C 2.445 180.095 177.584 0.109 0.000 1.191 264 A CA 2.157 54.239 52.037 0.075 0.000 0.623 264 A CB -1.005 17.998 19.000 0.006 0.000 0.826 264 A HN 0.567 nan 8.150 nan 0.000 0.444 265 A N -0.434 122.429 122.820 0.071 0.000 1.908 265 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 265 A C 2.063 179.678 177.584 0.052 0.000 1.181 265 A CA 2.011 54.084 52.037 0.060 0.000 0.627 265 A CB -0.678 18.344 19.000 0.036 0.000 0.818 265 A HN 0.729 nan 8.150 nan 0.000 0.445 266 E N -0.892 119.330 120.200 0.036 0.000 2.118 266 E HA -0.276 4.072 4.350 -0.004 0.000 0.195 266 E C 1.278 177.783 176.600 -0.157 0.000 0.992 266 E CA 1.608 57.969 56.400 -0.065 0.000 0.804 266 E CB -0.181 29.462 29.700 -0.096 0.000 0.741 266 E HN 0.823 nan 8.360 nan 0.000 0.458 267 H N -1.405 117.683 119.070 0.029 0.000 2.551 267 H HA 0.267 4.820 4.556 -0.004 0.000 0.271 267 H C 0.810 176.176 175.328 0.062 0.000 0.984 267 H CA 0.554 56.623 56.048 0.036 0.000 1.164 267 H CB 0.999 30.778 29.762 0.028 0.000 1.437 267 H HN 0.331 nan 8.280 nan 0.000 0.550 268 G N 1.517 110.408 108.800 0.152 0.000 2.305 268 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.287 268 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.287 268 G C 0.302 175.365 174.900 0.272 0.000 1.036 268 G CA 0.824 46.032 45.100 0.180 0.000 0.887 268 G HN 0.592 nan 8.290 nan 0.000 0.505 269 I N -3.109 117.601 120.570 0.233 0.000 3.067 269 I HA 0.914 5.082 4.170 -0.004 0.000 0.312 269 I C 0.790 176.961 176.117 0.090 0.000 1.073 269 I CA -1.088 60.360 61.300 0.247 0.000 1.016 269 I CB 1.694 39.783 38.000 0.148 0.000 1.227 269 I HN 0.182 nan 8.210 nan 0.000 0.456 270 G N 0.797 109.561 108.800 -0.060 0.000 2.527 270 G HA2 0.367 4.325 3.960 -0.004 0.000 0.248 270 G HA3 0.367 4.325 3.960 -0.004 0.000 0.248 270 G C -0.870 173.847 174.900 -0.304 0.000 1.231 270 G CA -0.310 44.590 45.100 -0.334 0.000 0.838 270 G HN 0.834 nan 8.290 nan 0.000 0.570 271 C N 2.203 121.391 119.300 -0.187 0.000 2.344 271 C HA 0.628 5.086 4.460 -0.004 0.000 0.326 271 C C -0.402 174.560 174.990 -0.046 0.000 1.201 271 C CA -1.028 57.919 59.018 -0.117 0.000 1.410 271 C CB -0.375 27.322 27.740 -0.072 0.000 2.070 271 C HN 0.918 nan 8.230 nan 0.000 0.445 272 H N 3.641 122.655 119.070 -0.093 0.000 2.467 272 H HA 0.661 5.215 4.556 -0.004 0.000 0.326 272 H C -0.786 174.550 175.328 0.013 0.000 1.094 272 H CA -0.156 55.906 56.048 0.022 0.000 1.253 272 H CB 1.340 31.196 29.762 0.157 0.000 1.439 272 H HN 0.527 nan 8.280 nan 0.000 0.479 273 V N 5.446 125.000 119.914 -0.600 0.000 2.350 273 V HA 0.063 4.180 4.120 -0.004 0.000 0.276 273 V C -0.019 175.829 176.094 -0.409 0.000 1.028 273 V CA -0.807 61.283 62.300 -0.350 0.000 0.860 273 V CB 1.029 32.687 31.823 -0.274 0.000 0.990 273 V HN 0.832 nan 8.190 nan 0.000 0.453 274 D N 4.992 125.394 120.400 0.004 0.000 2.435 274 D HA 0.306 4.944 4.640 -0.004 0.000 0.230 274 D C 0.649 176.999 176.300 0.083 0.000 1.215 274 D CA -0.102 53.997 54.000 0.166 0.000 0.947 274 D CB 1.150 42.175 40.800 0.375 0.000 1.048 274 D HN 0.626 nan 8.370 nan 0.000 0.512 275 A N 3.206 126.051 122.820 0.041 0.000 2.708 275 A HA 0.153 4.470 4.320 -0.004 0.000 0.293 275 A C 2.013 179.654 177.584 0.095 0.000 1.303 275 A CA -0.463 51.610 52.037 0.061 0.000 0.949 275 A CB -0.597 18.464 19.000 0.101 0.000 1.121 275 A HN 0.701 nan 8.150 nan 0.000 0.542 276 C N -1.513 117.848 119.300 0.102 0.000 2.413 276 C HA -0.130 4.328 4.460 -0.004 0.000 0.276 276 C C 2.367 177.453 174.990 0.160 0.000 1.248 276 C CA 1.479 60.559 59.018 0.103 0.000 1.742 276 C CB -0.982 26.790 27.740 0.053 0.000 2.017 276 C HN 0.724 nan 8.230 nan 0.000 0.481 277 L N 0.582 121.922 121.223 0.196 0.000 2.249 277 L HA 0.261 4.598 4.340 -0.004 0.000 0.207 277 L C 2.203 179.338 176.870 0.442 0.000 1.090 277 L CA 2.118 57.158 54.840 0.334 0.000 0.802 277 L CB -0.731 41.493 42.059 0.274 0.000 0.947 277 L HN 0.278 nan 8.230 nan 0.000 0.453 278 G N -1.953 107.004 108.800 0.261 0.000 2.921 278 G HA2 0.068 4.026 3.960 -0.004 0.000 0.213 278 G HA3 0.068 4.026 3.960 -0.004 0.000 0.213 278 G C 1.427 176.319 174.900 -0.014 0.000 1.143 278 G CA 0.349 45.562 45.100 0.188 0.000 0.764 278 G HN 0.475 nan 8.290 nan 0.000 0.542 279 G N 0.909 109.742 108.800 0.054 0.000 2.469 279 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.219 279 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.219 279 G C 1.133 175.899 174.900 -0.224 0.000 1.150 279 G CA 0.478 45.562 45.100 -0.028 0.000 0.763 279 G HN 0.370 nan 8.290 nan 0.000 0.561 280 F N -0.144 119.772 119.950 -0.057 0.000 2.660 280 F HA 0.416 4.940 4.527 -0.004 0.000 0.302 280 F C 1.635 177.442 175.800 0.013 0.000 1.103 280 F CA -0.306 57.654 58.000 -0.067 0.000 1.340 280 F CB 0.616 39.520 39.000 -0.159 0.000 1.048 280 F HN 0.024 nan 8.300 nan 0.000 0.551 281 I N -1.817 118.706 120.570 -0.079 0.000 3.739 281 I HA -0.020 4.148 4.170 -0.004 0.000 0.272 281 I C 1.918 177.856 176.117 -0.298 0.000 1.167 281 I CA 0.354 61.474 61.300 -0.300 0.000 1.386 281 I CB -0.623 36.745 38.000 -1.053 0.000 1.490 281 I HN -0.039 nan 8.210 nan 0.000 0.452 282 L N 2.245 123.258 121.223 -0.351 0.000 2.012 282 L HA -0.098 4.240 4.340 -0.004 0.000 0.210 282 L C -0.407 176.333 176.870 -0.218 0.000 1.073 282 L CA 2.552 57.187 54.840 -0.341 0.000 0.748 282 L CB -2.336 39.277 42.059 -0.743 0.000 0.891 282 L HN 0.091 nan 8.230 nan 0.000 0.431 283 P HA -0.183 nan 4.420 nan 0.000 0.216 283 P C 1.260 178.276 177.300 -0.473 0.000 1.150 283 P CA 1.609 64.422 63.100 -0.479 0.000 0.837 283 P CB -0.193 30.917 31.700 -0.983 0.000 0.786 284 W N -0.307 120.967 121.300 -0.043 0.000 2.494 284 W HA 0.203 4.861 4.660 -0.004 0.000 0.286 284 W C 2.556 179.066 176.519 -0.015 0.000 1.218 284 W CA 0.382 57.716 57.345 -0.017 0.000 1.313 284 W CB -1.255 28.201 29.460 -0.007 0.000 1.105 284 W HN -0.157 nan 8.180 nan 0.000 0.561 285 A N 0.782 123.646 122.820 0.074 0.000 1.940 285 A HA -0.265 4.052 4.320 -0.004 0.000 0.219 285 A C 1.903 179.584 177.584 0.162 0.000 1.176 285 A CA 2.019 54.079 52.037 0.039 0.000 0.631 285 A CB -0.844 18.071 19.000 -0.141 0.000 0.814 285 A HN 0.421 nan 8.150 nan 0.000 0.446 286 E N -0.445 119.804 120.200 0.081 0.000 2.051 286 E HA -0.195 4.153 4.350 -0.004 0.000 0.192 286 E C 2.295 178.951 176.600 0.093 0.000 0.991 286 E CA 0.875 57.325 56.400 0.083 0.000 0.799 286 E CB -0.125 29.599 29.700 0.041 0.000 0.748 286 E HN 0.516 nan 8.360 nan 0.000 0.449 287 R N 0.052 120.611 120.500 0.099 0.000 2.127 287 R HA -0.111 4.226 4.340 -0.004 0.000 0.238 287 R C 2.366 178.747 176.300 0.135 0.000 1.134 287 R CA 0.923 57.095 56.100 0.121 0.000 0.975 287 R CB -0.249 30.162 30.300 0.186 0.000 0.865 287 R HN 0.308 nan 8.270 nan 0.000 0.447 288 L N -0.553 120.780 121.223 0.185 0.000 2.610 288 L HA 0.060 4.398 4.340 -0.004 0.000 0.232 288 L C 1.221 178.153 176.870 0.104 0.000 1.149 288 L CA 0.644 55.597 54.840 0.189 0.000 0.872 288 L CB 0.065 42.315 42.059 0.317 0.000 0.992 288 L HN 0.461 nan 8.230 nan 0.000 0.447 289 G N -1.718 107.135 108.800 0.087 0.000 2.159 289 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.227 289 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.227 289 G C -0.007 174.850 174.900 -0.072 0.000 0.986 289 G CA -0.552 44.539 45.100 -0.015 0.000 0.651 289 G HN 0.204 nan 8.290 nan 0.000 0.523 290 Y N 1.277 121.589 120.300 0.019 0.000 2.326 290 Y HA 0.445 4.992 4.550 -0.004 0.000 0.333 290 Y C -1.356 174.553 175.900 0.016 0.000 1.240 290 Y CA -1.416 56.695 58.100 0.018 0.000 1.365 290 Y CB 0.684 39.156 38.460 0.021 0.000 1.289 290 Y HN -0.002 nan 8.280 nan 0.000 0.548 291 P HA 0.071 nan 4.420 nan 0.000 0.271 291 P C -1.014 176.343 177.300 0.095 0.000 1.380 291 P CA 0.218 63.377 63.100 0.097 0.000 0.992 291 P CB 0.335 32.079 31.700 0.074 0.000 1.230 292 V N 4.441 124.402 119.914 0.079 0.000 2.525 292 V HA 0.558 4.676 4.120 -0.004 0.000 0.299 292 V C -2.779 173.357 176.094 0.071 0.000 1.034 292 V CA -2.522 59.812 62.300 0.057 0.000 0.863 292 V CB 1.895 33.735 31.823 0.028 0.000 0.999 292 V HN 0.160 nan 8.190 nan 0.000 0.423 293 P HA 0.402 nan 4.420 nan 0.000 0.269 293 P C -2.784 174.596 177.300 0.134 0.000 1.215 293 P CA -1.175 61.968 63.100 0.072 0.000 0.780 293 P CB -0.338 31.394 31.700 0.053 0.000 0.898 294 P HA 0.040 nan 4.420 nan 0.000 0.266 294 P C -0.314 177.038 177.300 0.085 0.000 1.195 294 P CA 0.378 63.501 63.100 0.037 0.000 0.768 294 P CB -0.043 31.629 31.700 -0.047 0.000 0.838 295 F N -0.520 119.354 119.950 -0.125 0.000 2.960 295 F HA 0.340 4.865 4.527 -0.004 0.000 0.345 295 F C -0.254 175.414 175.800 -0.221 0.000 1.147 295 F CA -0.583 57.329 58.000 -0.147 0.000 1.099 295 F CB 0.069 38.992 39.000 -0.127 0.000 1.219 295 F HN 0.145 nan 8.300 nan 0.000 0.525 296 D N -0.286 119.617 120.400 -0.828 0.000 2.831 296 D HA 0.276 4.914 4.640 -0.004 0.000 0.240 296 D C 0.408 176.366 176.300 -0.570 0.000 1.183 296 D CA -0.663 52.814 54.000 -0.871 0.000 1.079 296 D CB -0.360 39.770 40.800 -1.117 0.000 1.262 296 D HN -0.135 nan 8.370 nan 0.000 0.634 297 F N -0.080 119.675 119.950 -0.325 0.000 2.641 297 F HA 0.192 4.717 4.527 -0.004 0.000 0.298 297 F C 2.223 177.914 175.800 -0.182 0.000 1.146 297 F CA 0.275 58.149 58.000 -0.211 0.000 1.464 297 F CB -0.330 38.565 39.000 -0.176 0.000 1.101 297 F HN 0.025 nan 8.300 nan 0.000 0.585 298 R N 0.067 120.511 120.500 -0.093 0.000 2.193 298 R HA -0.047 4.291 4.340 -0.004 0.000 0.229 298 R C 0.318 176.576 176.300 -0.069 0.000 1.110 298 R CA 0.584 56.630 56.100 -0.089 0.000 0.988 298 R CB -0.340 29.877 30.300 -0.138 0.000 0.871 298 R HN 0.238 nan 8.270 nan 0.000 0.458 299 L N 1.356 122.524 121.223 -0.092 0.000 2.276 299 L HA 0.096 4.434 4.340 -0.004 0.000 0.286 299 L C 1.338 178.192 176.870 -0.027 0.000 1.061 299 L CA -0.491 54.309 54.840 -0.066 0.000 0.807 299 L CB 1.217 43.221 42.059 -0.093 0.000 1.177 299 L HN -0.024 nan 8.230 nan 0.000 0.429 300 E N 3.074 123.268 120.200 -0.010 0.000 2.097 300 E HA -0.171 4.177 4.350 -0.004 0.000 0.196 300 E C 1.857 178.470 176.600 0.021 0.000 1.000 300 E CA 1.635 58.042 56.400 0.012 0.000 0.804 300 E CB 0.101 29.806 29.700 0.008 0.000 0.740 300 E HN 0.950 nan 8.360 nan 0.000 0.454 301 G N 0.621 109.424 108.800 0.005 0.000 2.650 301 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.214 301 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.214 301 G C 0.715 175.612 174.900 -0.005 0.000 1.136 301 G CA -0.118 44.987 45.100 0.007 0.000 0.789 301 G HN 0.036 nan 8.290 nan 0.000 0.536 302 V N 2.144 122.039 119.914 -0.031 0.000 2.446 302 V HA 0.178 4.295 4.120 -0.004 0.000 0.276 302 V C 1.541 177.660 176.094 0.042 0.000 1.030 302 V CA 1.062 63.307 62.300 -0.092 0.000 1.033 302 V CB 0.838 32.495 31.823 -0.278 0.000 0.993 302 V HN 0.425 nan 8.190 nan 0.000 0.477 303 T N -0.088 114.515 114.554 0.083 0.000 2.990 303 T HA 0.217 4.564 4.350 -0.004 0.000 0.250 303 T C 0.537 175.443 174.700 0.343 0.000 1.041 303 T CA 0.408 62.645 62.100 0.228 0.000 1.010 303 T CB 0.289 69.266 68.868 0.183 0.000 1.003 303 T HN 0.749 nan 8.240 nan 0.000 0.499 304 S N -0.163 115.648 115.700 0.185 0.000 2.547 304 S HA 0.724 5.192 4.470 -0.004 0.000 0.270 304 S C -1.604 172.814 174.600 -0.303 0.000 1.150 304 S CA -0.786 57.463 58.200 0.082 0.000 0.850 304 S CB 2.148 65.401 63.200 0.088 0.000 1.118 304 S HN 0.201 nan 8.310 nan 0.000 0.461 305 V N 1.895 121.626 119.914 -0.304 0.000 2.808 305 V HA 0.769 4.887 4.120 -0.004 0.000 0.308 305 V C -0.314 175.682 176.094 -0.162 0.000 1.099 305 V CA -0.537 61.497 62.300 -0.442 0.000 0.920 305 V CB 2.082 33.603 31.823 -0.504 0.000 1.014 305 V HN 1.210 nan 8.190 nan 0.000 0.425 306 S N 2.631 118.270 115.700 -0.102 0.000 2.509 306 S HA 0.964 5.432 4.470 -0.004 0.000 0.297 306 S C -0.395 174.229 174.600 0.039 0.000 1.118 306 S CA -0.306 57.926 58.200 0.054 0.000 1.074 306 S CB 2.103 65.412 63.200 0.182 0.000 1.038 306 S HN 1.652 nan 8.310 nan 0.000 0.498 307 A N 1.634 124.491 122.820 0.063 0.000 2.488 307 A HA 0.646 4.963 4.320 -0.004 0.000 0.298 307 A C -1.749 175.927 177.584 0.153 0.000 1.044 307 A CA -0.845 51.263 52.037 0.118 0.000 0.693 307 A CB 1.257 20.312 19.000 0.091 0.000 1.272 307 A HN 0.717 nan 8.150 nan 0.000 0.402 308 D N 2.440 122.929 120.400 0.150 0.000 2.396 308 D HA 0.363 5.000 4.640 -0.004 0.000 0.225 308 D C 1.576 177.827 176.300 -0.081 0.000 1.121 308 D CA 0.467 54.459 54.000 -0.014 0.000 0.853 308 D CB 1.455 42.232 40.800 -0.037 0.000 1.043 308 D HN 0.594 nan 8.370 nan 0.000 0.500 309 T N -0.830 113.627 114.554 -0.161 0.000 2.833 309 T HA -0.233 4.115 4.350 -0.004 0.000 0.269 309 T C 1.454 175.995 174.700 -0.265 0.000 1.054 309 T CA 1.101 62.971 62.100 -0.383 0.000 1.135 309 T CB -0.447 68.318 68.868 -0.171 0.000 0.869 309 T HN 0.678 nan 8.240 nan 0.000 0.466 310 H N 0.019 118.965 119.070 -0.206 0.000 2.539 310 H HA 0.407 4.961 4.556 -0.004 0.000 0.267 310 H C 1.442 176.570 175.328 -0.334 0.000 0.982 310 H CA -0.519 55.421 56.048 -0.180 0.000 1.146 310 H CB 0.176 29.888 29.762 -0.084 0.000 1.382 310 H HN 0.286 nan 8.280 nan 0.000 0.577 311 K N 0.586 120.825 120.400 -0.269 0.000 3.946 311 K HA 0.093 4.411 4.320 -0.004 0.000 0.173 311 K C 0.554 176.576 176.600 -0.964 0.000 1.146 311 K CA -0.283 55.349 56.287 -1.091 0.000 1.694 311 K CB -0.126 31.845 32.500 -0.882 0.000 2.333 311 K HN 0.099 nan 8.250 nan 0.000 0.498 312 Y N 1.058 121.027 120.300 -0.552 0.000 2.529 312 Y HA 0.047 4.595 4.550 -0.004 0.000 0.290 312 Y C 1.836 177.092 175.900 -1.072 0.000 1.177 312 Y CA 0.254 57.961 58.100 -0.656 0.000 1.305 312 Y CB -0.084 38.247 38.460 -0.216 0.000 1.047 312 Y HN 0.494 nan 8.280 nan 0.000 0.522 313 G N -1.426 106.832 108.800 -0.903 0.000 2.534 313 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.217 313 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.217 313 G C 0.080 174.744 174.900 -0.393 0.000 1.128 313 G CA 0.378 44.795 45.100 -1.138 0.000 0.784 313 G HN 0.551 nan 8.290 nan 0.000 0.542 314 Y N -1.403 118.901 120.300 0.008 0.000 4.409 314 Y HA -0.223 4.325 4.550 -0.004 0.000 0.228 314 Y C 1.656 177.665 175.900 0.182 0.000 1.108 314 Y CA -0.403 57.771 58.100 0.123 0.000 1.955 314 Y CB -2.025 36.508 38.460 0.122 0.000 1.615 314 Y HN 0.341 nan 8.280 nan 0.000 0.665 315 G N -0.207 108.668 108.800 0.126 0.000 2.653 315 G HA2 0.588 4.545 3.960 -0.004 0.000 0.265 315 G HA3 0.588 4.545 3.960 -0.004 0.000 0.265 315 G C 0.287 175.247 174.900 0.100 0.000 1.237 315 G CA -0.215 44.945 45.100 0.100 0.000 0.946 315 G HN 0.767 nan 8.290 nan 0.000 0.522 316 A N -0.003 122.845 122.820 0.046 0.000 2.351 316 A HA 0.523 4.841 4.320 -0.004 0.000 0.257 316 A C 0.531 178.152 177.584 0.063 0.000 1.087 316 A CA -0.454 51.594 52.037 0.019 0.000 0.798 316 A CB 0.324 19.310 19.000 -0.024 0.000 1.033 316 A HN 0.471 nan 8.150 nan 0.000 0.488 317 K N 0.273 120.677 120.400 0.007 0.000 2.527 317 K HA 0.305 4.623 4.320 -0.004 0.000 0.278 317 K C 1.019 177.706 176.600 0.146 0.000 0.981 317 K CA 1.193 57.484 56.287 0.007 0.000 1.009 317 K CB -0.020 32.416 32.500 -0.106 0.000 0.895 317 K HN 1.676 nan 8.250 nan 0.000 0.493 318 G N 0.647 109.680 108.800 0.388 0.000 2.164 318 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.154 318 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.154 318 G C -0.045 174.933 174.900 0.130 0.000 1.014 318 G CA 0.124 45.361 45.100 0.228 0.000 0.683 318 G HN 0.877 nan 8.290 nan 0.000 0.500 319 T N -2.527 112.055 114.554 0.048 0.000 2.900 319 T HA 0.850 5.198 4.350 -0.004 0.000 0.303 319 T C -0.604 173.883 174.700 -0.356 0.000 1.142 319 T CA 0.284 62.322 62.100 -0.103 0.000 1.007 319 T CB 2.539 71.398 68.868 -0.015 0.000 1.156 319 T HN 1.480 nan 8.240 nan 0.000 0.490 320 S N 0.297 115.876 115.700 -0.201 0.000 2.672 320 S HA 0.748 5.215 4.470 -0.004 0.000 0.271 320 S C -1.926 172.654 174.600 -0.033 0.000 1.171 320 S CA -0.593 57.501 58.200 -0.177 0.000 0.817 320 S CB 1.479 64.542 63.200 -0.228 0.000 1.150 320 S HN 0.989 nan 8.310 nan 0.000 0.478 321 V N 2.190 122.114 119.914 0.017 0.000 2.709 321 V HA 0.689 4.806 4.120 -0.004 0.000 0.308 321 V C -0.986 175.127 176.094 0.031 0.000 1.062 321 V CA -0.653 61.680 62.300 0.054 0.000 0.901 321 V CB 1.603 33.493 31.823 0.112 0.000 1.003 321 V HN 0.783 nan 8.190 nan 0.000 0.425 322 I N 5.282 125.863 120.570 0.018 0.000 2.406 322 I HA 0.636 4.804 4.170 -0.004 0.000 0.290 322 I C -0.937 175.137 176.117 -0.071 0.000 0.999 322 I CA -0.225 61.048 61.300 -0.045 0.000 1.124 322 I CB 1.246 39.198 38.000 -0.079 0.000 1.289 322 I HN 0.523 nan 8.210 nan 0.000 0.441 323 L N 7.742 128.892 121.223 -0.122 0.000 2.362 323 L HA 0.543 4.880 4.340 -0.004 0.000 0.271 323 L C -1.359 175.424 176.870 -0.145 0.000 1.002 323 L CA -0.776 54.052 54.840 -0.019 0.000 0.818 323 L CB 1.750 43.924 42.059 0.193 0.000 1.298 323 L HN 0.478 nan 8.230 nan 0.000 0.420 324 Y N 0.175 120.520 120.300 0.075 0.000 2.524 324 Y HA 0.376 4.924 4.550 -0.004 0.000 0.344 324 Y C 0.871 176.687 175.900 -0.140 0.000 1.012 324 Y CA -0.789 57.335 58.100 0.040 0.000 1.068 324 Y CB 1.990 40.395 38.460 -0.092 0.000 1.249 324 Y HN 0.479 nan 8.280 nan 0.000 0.468 325 R N 0.898 121.460 120.500 0.103 0.000 2.115 325 R HA 0.083 4.420 4.340 -0.004 0.000 0.230 325 R C -0.356 175.854 176.300 -0.150 0.000 1.111 325 R CA 1.282 57.299 56.100 -0.139 0.000 0.976 325 R CB 0.276 30.627 30.300 0.085 0.000 0.870 325 R HN 0.731 nan 8.270 nan 0.000 0.445 326 R N -1.843 118.603 120.500 -0.090 0.000 2.774 326 R HA 0.248 4.586 4.340 -0.004 0.000 0.272 326 R C -2.304 173.872 176.300 -0.207 0.000 1.000 326 R CA -2.030 53.990 56.100 -0.132 0.000 0.906 326 R CB 1.753 31.990 30.300 -0.105 0.000 1.227 326 R HN -0.137 nan 8.270 nan 0.000 0.468 327 P HA -0.172 nan 4.420 nan 0.000 0.218 327 P C 0.213 177.005 177.300 -0.847 0.000 1.149 327 P CA 1.431 64.208 63.100 -0.538 0.000 0.817 327 P CB 0.076 31.518 31.700 -0.430 0.000 0.785 328 D N -1.065 119.058 120.400 -0.461 0.000 2.263 328 D HA -0.144 4.494 4.640 -0.004 0.000 0.208 328 D C 1.836 178.044 176.300 -0.154 0.000 0.971 328 D CA 0.773 54.613 54.000 -0.268 0.000 0.867 328 D CB -0.985 39.798 40.800 -0.028 0.000 0.929 328 D HN 0.148 nan 8.370 nan 0.000 0.492 329 L N -0.132 120.924 121.223 -0.277 0.000 2.049 329 L HA 0.004 4.341 4.340 -0.004 0.000 0.203 329 L C 2.559 179.036 176.870 -0.655 0.000 1.074 329 L CA 0.463 55.076 54.840 -0.378 0.000 0.749 329 L CB -0.388 41.402 42.059 -0.448 0.000 0.907 329 L HN 0.169 nan 8.230 nan 0.000 0.439 330 L N -0.255 120.463 121.223 -0.842 0.000 2.051 330 L HA -0.356 3.981 4.340 -0.004 0.000 0.214 330 L C 2.500 178.874 176.870 -0.827 0.000 1.076 330 L CA 1.854 56.132 54.840 -0.936 0.000 0.758 330 L CB -0.525 41.230 42.059 -0.506 0.000 0.890 330 L HN 0.448 nan 8.230 nan 0.000 0.433 331 H N -2.333 116.291 119.070 -0.743 0.000 2.489 331 H HA -0.228 4.326 4.556 -0.003 0.000 0.295 331 H C 1.676 176.604 175.328 -0.666 0.000 1.082 331 H CA 1.318 56.871 56.048 -0.825 0.000 1.295 331 H CB -0.047 29.394 29.762 -0.535 0.000 1.380 331 H HN 0.435 nan 8.280 nan 0.000 0.548 332 Y N 0.444 120.566 120.300 -0.297 0.000 2.583 332 Y HA -0.118 4.429 4.550 -0.004 0.000 0.293 332 Y C 2.582 178.381 175.900 -0.169 0.000 1.157 332 Y CA 0.574 58.573 58.100 -0.168 0.000 1.315 332 Y CB 0.204 38.603 38.460 -0.101 0.000 1.021 332 Y HN 0.273 nan 8.280 nan 0.000 0.536 333 Q N -0.737 118.952 119.800 -0.184 0.000 2.250 333 Q HA -0.060 4.277 4.340 -0.004 0.000 0.200 333 Q C -0.208 175.881 176.000 0.148 0.000 0.941 333 Q CA 0.214 55.984 55.803 -0.056 0.000 0.872 333 Q CB 0.130 28.805 28.738 -0.105 0.000 0.965 333 Q HN 0.241 nan 8.270 nan 0.000 0.480 334 Y N 0.151 120.478 120.300 0.045 0.000 2.578 334 Y HA 0.073 4.621 4.550 -0.004 0.000 0.339 334 Y C -0.274 175.725 175.900 0.166 0.000 1.231 334 Y CA -0.799 57.351 58.100 0.084 0.000 1.461 334 Y CB -0.093 38.369 38.460 0.003 0.000 1.323 334 Y HN 0.065 nan 8.280 nan 0.000 0.590 335 F N 4.256 124.355 119.950 0.248 0.000 2.427 335 F HA 0.645 5.168 4.527 -0.005 0.000 0.346 335 F C -1.004 174.912 175.800 0.194 0.000 1.120 335 F CA -1.245 56.873 58.000 0.196 0.000 1.033 335 F CB 0.379 39.498 39.000 0.197 0.000 1.126 335 F HN 0.299 nan 8.300 nan 0.000 0.462 336 I N 5.687 125.851 120.570 -0.676 0.000 2.499 336 I HA 0.570 4.738 4.170 -0.004 0.000 0.288 336 I C -0.892 174.810 176.117 -0.691 0.000 1.048 336 I CA -0.840 60.160 61.300 -0.501 0.000 1.062 336 I CB 1.983 39.875 38.000 -0.181 0.000 1.238 336 I HN 0.766 nan 8.210 nan 0.000 0.426 337 A N 4.232 126.802 122.820 -0.415 0.000 2.304 337 A HA 0.808 5.126 4.320 -0.004 0.000 0.314 337 A C 0.391 178.012 177.584 0.062 0.000 1.187 337 A CA -0.226 51.719 52.037 -0.153 0.000 0.810 337 A CB 1.349 20.358 19.000 0.015 0.000 1.183 337 A HN 0.876 nan 8.150 nan 0.000 0.487 338 A N 1.375 124.227 122.820 0.053 0.000 2.167 338 A HA 0.254 4.571 4.320 -0.004 0.000 0.208 338 A C 0.658 178.308 177.584 0.109 0.000 1.198 338 A CA 0.568 52.652 52.037 0.079 0.000 0.863 338 A CB 0.246 19.265 19.000 0.030 0.000 0.904 338 A HN 0.590 nan 8.150 nan 0.000 0.484 339 D N -1.605 118.875 120.400 0.133 0.000 2.424 339 D HA 0.091 4.728 4.640 -0.004 0.000 0.220 339 D C -0.602 175.821 176.300 0.205 0.000 1.150 339 D CA -0.190 53.889 54.000 0.130 0.000 0.831 339 D CB 0.094 40.954 40.800 0.100 0.000 0.981 339 D HN 0.537 nan 8.370 nan 0.000 0.500 340 W N 2.390 123.710 121.300 0.034 0.000 2.316 340 W HA 0.284 4.945 4.660 0.000 0.000 0.311 340 W C -1.833 174.703 176.519 0.027 0.000 1.217 340 W CA -2.385 54.978 57.345 0.030 0.000 1.199 340 W CB 1.055 30.536 29.460 0.034 0.000 1.202 340 W HN -0.170 nan 8.180 nan 0.000 0.528 341 P HA -0.057 nan 4.420 nan 0.000 0.226 341 P C 1.403 178.249 177.300 -0.757 0.000 1.146 341 P CA 1.528 64.365 63.100 -0.438 0.000 0.773 341 P CB 0.092 31.605 31.700 -0.311 0.000 0.772 342 G N -1.294 106.503 108.800 -1.672 0.000 2.920 342 G HA2 0.362 4.319 3.960 -0.004 0.000 0.208 342 G HA3 0.362 4.319 3.960 -0.004 0.000 0.208 342 G C 0.734 175.240 174.900 -0.656 0.000 1.159 342 G CA 0.360 44.450 45.100 -1.685 0.000 0.784 342 G HN 0.570 nan 8.290 nan 0.000 0.535 343 G N -0.636 107.971 108.800 -0.321 0.000 2.685 343 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.387 343 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.387 343 G C -0.195 174.829 174.900 0.206 0.000 1.324 343 G CA -0.715 44.375 45.100 -0.017 0.000 0.878 343 G HN 0.539 nan 8.290 nan 0.000 0.527 344 L N 0.159 121.493 121.223 0.184 0.000 2.540 344 L HA 0.404 4.742 4.340 -0.004 0.000 0.276 344 L C 0.196 177.273 176.870 0.345 0.000 1.212 344 L CA 0.249 55.230 54.840 0.234 0.000 0.893 344 L CB 0.279 42.440 42.059 0.169 0.000 1.138 344 L HN 0.644 nan 8.230 nan 0.000 0.491 345 Y N 5.134 125.563 120.300 0.214 0.000 2.470 345 Y HA 0.587 5.135 4.550 -0.003 0.000 0.341 345 Y C -0.902 175.074 175.900 0.127 0.000 1.021 345 Y CA -1.214 56.978 58.100 0.154 0.000 1.025 345 Y CB 1.622 40.230 38.460 0.247 0.000 1.266 345 Y HN 0.399 nan 8.280 nan 0.000 0.448 346 F N 1.488 121.116 119.950 -0.537 0.000 2.619 346 F HA 0.856 5.381 4.527 -0.004 0.000 0.308 346 F C -1.554 174.013 175.800 -0.389 0.000 1.097 346 F CA -0.916 56.885 58.000 -0.332 0.000 0.953 346 F CB 1.839 40.690 39.000 -0.249 0.000 1.287 346 F HN 0.276 nan 8.300 nan 0.000 0.446 347 S N 2.445 118.226 115.700 0.134 0.000 2.571 347 S HA 0.471 4.938 4.470 -0.004 0.000 0.284 347 S C -2.190 172.524 174.600 0.191 0.000 1.128 347 S CA -1.170 57.096 58.200 0.109 0.000 0.970 347 S CB 2.475 65.808 63.200 0.220 0.000 1.039 347 S HN 0.633 nan 8.310 nan 0.000 0.485 348 P HA 0.045 nan 4.420 nan 0.000 0.227 348 P C 0.607 178.018 177.300 0.185 0.000 1.161 348 P CA 0.684 63.832 63.100 0.080 0.000 0.788 348 P CB 0.062 31.757 31.700 -0.009 0.000 0.822 349 T N -5.259 109.368 114.554 0.121 0.000 2.591 349 T HA 0.356 4.704 4.350 -0.004 0.000 0.274 349 T C 0.720 175.496 174.700 0.127 0.000 0.945 349 T CA -0.514 61.601 62.100 0.026 0.000 1.087 349 T CB 0.000 68.851 68.868 -0.029 0.000 1.416 349 T HN -0.328 nan 8.240 nan 0.000 0.514 350 F N 1.679 121.693 119.950 0.106 0.000 2.171 350 F HA 0.397 4.922 4.527 -0.004 0.000 0.300 350 F C 2.058 177.882 175.800 0.041 0.000 1.090 350 F CA 0.191 58.237 58.000 0.077 0.000 1.293 350 F CB -1.303 37.756 39.000 0.097 0.000 1.013 350 F HN 0.780 nan 8.300 nan 0.000 0.486 351 A N -0.294 122.667 122.820 0.234 0.000 2.313 351 A HA 0.549 4.867 4.320 -0.004 0.000 0.261 351 A C 1.401 179.047 177.584 0.103 0.000 1.090 351 A CA 0.197 52.315 52.037 0.136 0.000 0.807 351 A CB -0.241 18.820 19.000 0.102 0.000 1.055 351 A HN 0.344 nan 8.150 nan 0.000 0.492 352 G N -0.453 108.398 108.800 0.085 0.000 2.593 352 G HA2 0.340 4.297 3.960 -0.004 0.000 0.212 352 G HA3 0.340 4.297 3.960 -0.004 0.000 0.212 352 G C 0.504 175.414 174.900 0.016 0.000 1.934 352 G CA 0.499 45.655 45.100 0.093 0.000 0.861 352 G HN 0.763 nan 8.290 nan 0.000 0.629 353 S N 0.817 116.533 115.700 0.027 0.000 2.558 353 S HA 0.441 4.909 4.470 -0.004 0.000 0.288 353 S C 0.014 174.616 174.600 0.003 0.000 1.318 353 S CA 0.311 58.514 58.200 0.005 0.000 1.056 353 S CB 0.527 63.750 63.200 0.038 0.000 0.853 353 S HN 0.390 nan 8.310 nan 0.000 0.505 354 R N 1.642 122.129 120.500 -0.021 0.000 2.707 354 R HA 0.369 4.706 4.340 -0.004 0.000 0.272 354 R C -3.137 173.136 176.300 -0.046 0.000 1.011 354 R CA -2.134 53.958 56.100 -0.014 0.000 0.893 354 R CB 1.442 31.737 30.300 -0.009 0.000 1.233 354 R HN 0.288 nan 8.270 nan 0.000 0.464 355 P HA 0.101 nan 4.420 nan 0.000 0.256 355 P C 0.656 177.923 177.300 -0.055 0.000 1.689 355 P CA -0.064 63.015 63.100 -0.034 0.000 1.124 355 P CB 0.450 32.178 31.700 0.046 0.000 1.766 356 G N 3.004 111.719 108.800 -0.141 0.000 2.479 356 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.220 356 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.220 356 G C 1.449 176.301 174.900 -0.081 0.000 1.115 356 G CA 0.700 45.729 45.100 -0.118 0.000 0.757 356 G HN 0.459 nan 8.290 nan 0.000 0.560 357 A N 0.613 123.345 122.820 -0.147 0.000 1.978 357 A HA 0.058 4.376 4.320 -0.004 0.000 0.220 357 A C 2.382 179.980 177.584 0.024 0.000 1.170 357 A CA 1.176 53.127 52.037 -0.143 0.000 0.636 357 A CB -0.286 18.434 19.000 -0.467 0.000 0.810 357 A HN 0.389 nan 8.150 nan 0.000 0.448 358 L N -0.775 120.495 121.223 0.078 0.000 2.093 358 L HA -0.133 4.205 4.340 -0.004 0.000 0.208 358 L C 2.806 179.714 176.870 0.064 0.000 1.085 358 L CA 1.354 56.249 54.840 0.092 0.000 0.755 358 L CB -0.603 41.512 42.059 0.094 0.000 0.904 358 L HN 0.310 nan 8.230 nan 0.000 0.435 359 S N 0.272 116.011 115.700 0.066 0.000 2.370 359 S HA -0.203 4.265 4.470 -0.004 0.000 0.226 359 S C 2.246 176.908 174.600 0.103 0.000 1.033 359 S CA 1.295 59.553 58.200 0.097 0.000 1.011 359 S CB -0.316 62.951 63.200 0.111 0.000 0.852 359 S HN 0.502 nan 8.310 nan 0.000 0.457 360 A N 1.569 124.424 122.820 0.057 0.000 1.908 360 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 360 A C 2.461 179.990 177.584 -0.092 0.000 1.181 360 A CA 2.357 54.310 52.037 -0.139 0.000 0.627 360 A CB -1.541 17.386 19.000 -0.122 0.000 0.818 360 A HN 0.667 nan 8.150 nan 0.000 0.445 361 T N -2.275 112.251 114.554 -0.047 0.000 2.867 361 T HA 0.091 4.438 4.350 -0.004 0.000 0.268 361 T C 1.905 176.596 174.700 -0.015 0.000 1.057 361 T CA 1.699 63.747 62.100 -0.087 0.000 1.136 361 T CB -0.569 68.254 68.868 -0.075 0.000 0.874 361 T HN 0.596 nan 8.240 nan 0.000 0.466 362 A N 0.848 123.699 122.820 0.053 0.000 1.858 362 A HA -0.005 4.312 4.320 -0.004 0.000 0.216 362 A C 2.076 179.752 177.584 0.153 0.000 1.190 362 A CA 1.587 53.678 52.037 0.089 0.000 0.617 362 A CB -1.591 17.468 19.000 0.099 0.000 0.827 362 A HN 0.763 nan 8.150 nan 0.000 0.443 363 W N 0.606 121.885 121.300 -0.036 0.000 2.317 363 W HA -0.209 4.449 4.660 -0.003 0.000 0.318 363 W C 2.517 179.011 176.519 -0.043 0.000 1.227 363 W CA 2.762 60.085 57.345 -0.038 0.000 1.269 363 W CB -0.350 29.009 29.460 -0.169 0.000 1.155 363 W HN 0.372 nan 8.180 nan 0.000 0.484 364 A N 0.541 123.413 122.820 0.087 0.000 1.908 364 A HA -0.094 4.223 4.320 -0.004 0.000 0.218 364 A C 2.081 179.722 177.584 0.096 0.000 1.181 364 A CA 2.752 54.780 52.037 -0.015 0.000 0.627 364 A CB -1.591 17.349 19.000 -0.099 0.000 0.818 364 A HN 0.470 nan 8.150 nan 0.000 0.445 365 A N -0.482 122.399 122.820 0.101 0.000 1.877 365 A HA -0.143 4.175 4.320 -0.004 0.000 0.216 365 A C 2.286 179.971 177.584 0.168 0.000 1.186 365 A CA 1.893 54.072 52.037 0.237 0.000 0.620 365 A CB -0.576 18.576 19.000 0.253 0.000 0.822 365 A HN 0.537 nan 8.150 nan 0.000 0.443 366 M N -0.566 119.121 119.600 0.145 0.000 2.080 366 M HA -0.128 4.350 4.480 -0.004 0.000 0.260 366 M C 2.166 178.500 176.300 0.058 0.000 1.068 366 M CA 1.449 56.884 55.300 0.225 0.000 1.109 366 M CB -0.569 32.186 32.600 0.257 0.000 1.342 366 M HN 0.368 nan 8.290 nan 0.000 0.405 367 L N -0.189 120.955 121.223 -0.131 0.000 2.046 367 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 367 L C 2.781 179.571 176.870 -0.133 0.000 1.077 367 L CA 1.684 56.395 54.840 -0.215 0.000 0.747 367 L CB -0.914 40.842 42.059 -0.505 0.000 0.896 367 L HN 0.439 nan 8.230 nan 0.000 0.432 368 S N -0.717 114.936 115.700 -0.078 0.000 2.453 368 S HA -0.084 4.384 4.470 -0.004 0.000 0.231 368 S C 1.794 176.310 174.600 -0.140 0.000 1.005 368 S CA 0.525 58.655 58.200 -0.116 0.000 0.949 368 S CB -0.126 63.000 63.200 -0.124 0.000 0.774 368 S HN 0.162 nan 8.310 nan 0.000 0.510 369 L N 1.659 122.783 121.223 -0.165 0.000 2.121 369 L HA 0.398 4.736 4.340 -0.004 0.000 0.200 369 L C 1.784 178.490 176.870 -0.274 0.000 1.077 369 L CA 1.514 56.159 54.840 -0.324 0.000 0.766 369 L CB -1.989 39.624 42.059 -0.742 0.000 0.931 369 L HN 0.635 nan 8.230 nan 0.000 0.452 370 G N -0.319 108.382 108.800 -0.164 0.000 2.877 370 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.279 370 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.279 370 G C 0.768 175.630 174.900 -0.064 0.000 1.431 370 G CA 0.271 45.347 45.100 -0.039 0.000 0.883 370 G HN 0.331 nan 8.290 nan 0.000 0.547 371 E N 0.178 120.376 120.200 -0.004 0.000 2.085 371 E HA -0.148 4.200 4.350 -0.004 0.000 0.194 371 E C 2.330 178.753 176.600 -0.295 0.000 0.994 371 E CA 1.621 57.922 56.400 -0.166 0.000 0.801 371 E CB -0.078 29.701 29.700 0.131 0.000 0.743 371 E HN 0.731 nan 8.360 nan 0.000 0.453 372 E N 0.227 120.337 120.200 -0.148 0.000 2.085 372 E HA -0.172 4.175 4.350 -0.004 0.000 0.194 372 E C 2.254 178.732 176.600 -0.204 0.000 0.994 372 E CA 1.011 57.328 56.400 -0.138 0.000 0.801 372 E CB -0.261 29.387 29.700 -0.087 0.000 0.743 372 E HN 0.336 nan 8.360 nan 0.000 0.453 373 G N 0.126 108.770 108.800 -0.260 0.000 2.402 373 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.216 373 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.216 373 G C 1.196 175.875 174.900 -0.368 0.000 1.162 373 G CA 0.565 45.480 45.100 -0.309 0.000 0.777 373 G HN 0.256 nan 8.290 nan 0.000 0.539 374 Y N -0.513 119.536 120.300 -0.419 0.000 2.263 374 Y HA 0.049 4.597 4.550 -0.004 0.000 0.292 374 Y C 2.602 178.095 175.900 -0.677 0.000 1.130 374 Y CA 0.247 57.960 58.100 -0.646 0.000 1.179 374 Y CB -0.074 37.605 38.460 -1.301 0.000 0.998 374 Y HN 0.165 nan 8.280 nan 0.000 0.532 375 L N 0.386 121.318 121.223 -0.486 0.000 2.027 375 L HA -0.221 4.116 4.340 -0.004 0.000 0.206 375 L C 1.895 178.720 176.870 -0.076 0.000 1.074 375 L CA 2.031 56.772 54.840 -0.165 0.000 0.745 375 L CB -0.611 41.407 42.059 -0.068 0.000 0.898 375 L HN 0.159 nan 8.230 nan 0.000 0.433 376 D N -1.108 119.227 120.400 -0.109 0.000 2.117 376 D HA -0.171 4.467 4.640 -0.004 0.000 0.197 376 D C 2.144 178.400 176.300 -0.073 0.000 0.987 376 D CA 1.307 55.261 54.000 -0.077 0.000 0.829 376 D CB 0.021 40.764 40.800 -0.095 0.000 0.961 376 D HN 0.371 nan 8.370 nan 0.000 0.460 377 A N -0.575 122.194 122.820 -0.084 0.000 1.877 377 A HA -0.157 4.161 4.320 -0.004 0.000 0.216 377 A C 2.375 179.949 177.584 -0.016 0.000 1.186 377 A CA 2.262 54.264 52.037 -0.058 0.000 0.620 377 A CB -1.122 17.887 19.000 0.014 0.000 0.822 377 A HN 0.325 nan 8.150 nan 0.000 0.443 378 T N -0.624 113.927 114.554 -0.006 0.000 2.746 378 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 378 T C 2.043 176.690 174.700 -0.089 0.000 1.039 378 T CA 1.596 63.653 62.100 -0.072 0.000 1.142 378 T CB -0.273 68.596 68.868 0.001 0.000 0.866 378 T HN 0.621 nan 8.240 nan 0.000 0.444 379 R N 1.057 121.545 120.500 -0.020 0.000 2.083 379 R HA -0.106 4.232 4.340 -0.004 0.000 0.237 379 R C 2.512 178.812 176.300 0.001 0.000 1.137 379 R CA 1.535 57.647 56.100 0.020 0.000 0.951 379 R CB -0.117 30.210 30.300 0.044 0.000 0.851 379 R HN 0.315 nan 8.270 nan 0.000 0.434 380 R N 0.043 120.532 120.500 -0.019 0.000 2.081 380 R HA -0.071 4.266 4.340 -0.004 0.000 0.235 380 R C 2.400 178.692 176.300 -0.012 0.000 1.131 380 R CA 1.855 57.945 56.100 -0.016 0.000 0.960 380 R CB -0.363 29.914 30.300 -0.039 0.000 0.856 380 R HN 0.314 nan 8.270 nan 0.000 0.436 381 I N 0.659 121.207 120.570 -0.036 0.000 2.252 381 I HA -0.270 3.897 4.170 -0.004 0.000 0.245 381 I C 2.137 178.226 176.117 -0.047 0.000 1.102 381 I CA 1.250 62.534 61.300 -0.027 0.000 1.385 381 I CB -0.163 37.786 38.000 -0.086 0.000 1.064 381 I HN 0.153 nan 8.210 nan 0.000 0.414 382 L N 0.410 121.557 121.223 -0.126 0.000 2.156 382 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 382 L C 2.776 179.642 176.870 -0.007 0.000 1.095 382 L CA 1.156 55.896 54.840 -0.168 0.000 0.770 382 L CB -0.582 41.171 42.059 -0.509 0.000 0.914 382 L HN 0.425 nan 8.230 nan 0.000 0.439 383 Q N 0.034 119.861 119.800 0.044 0.000 2.123 383 Q HA -0.112 4.225 4.340 -0.004 0.000 0.199 383 Q C 2.243 178.275 176.000 0.052 0.000 0.966 383 Q CA 1.273 57.125 55.803 0.081 0.000 0.845 383 Q CB -0.374 28.412 28.738 0.080 0.000 0.907 383 Q HN 0.360 nan 8.270 nan 0.000 0.439 384 A N 1.849 124.692 122.820 0.037 0.000 1.902 384 A HA -0.050 4.267 4.320 -0.004 0.000 0.217 384 A C 2.452 180.045 177.584 0.015 0.000 1.181 384 A CA 1.768 53.825 52.037 0.033 0.000 0.623 384 A CB -0.945 18.083 19.000 0.048 0.000 0.818 384 A HN 0.547 nan 8.150 nan 0.000 0.443 385 A N -0.085 122.748 122.820 0.022 0.000 1.902 385 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 385 A C 1.798 179.391 177.584 0.015 0.000 1.181 385 A CA 1.845 53.888 52.037 0.010 0.000 0.623 385 A CB -0.578 18.457 19.000 0.058 0.000 0.818 385 A HN 0.465 nan 8.150 nan 0.000 0.443 386 D N -0.656 119.774 120.400 0.049 0.000 2.104 386 D HA -0.185 4.453 4.640 -0.004 0.000 0.194 386 D C 2.108 178.432 176.300 0.039 0.000 0.994 386 D CA 1.573 55.613 54.000 0.066 0.000 0.830 386 D CB -0.347 40.517 40.800 0.106 0.000 0.959 386 D HN 0.580 nan 8.370 nan 0.000 0.452 387 R N 0.535 121.055 120.500 0.034 0.000 2.073 387 R HA -0.092 4.246 4.340 -0.004 0.000 0.234 387 R C 2.504 178.814 176.300 0.018 0.000 1.134 387 R CA 0.849 56.966 56.100 0.029 0.000 0.952 387 R CB -0.560 29.760 30.300 0.033 0.000 0.850 387 R HN 0.181 nan 8.270 nan 0.000 0.433 388 L N 1.153 122.369 121.223 -0.011 0.000 2.017 388 L HA -0.158 4.180 4.340 -0.004 0.000 0.208 388 L C 2.218 179.076 176.870 -0.020 0.000 1.073 388 L CA 1.698 56.513 54.840 -0.042 0.000 0.745 388 L CB -0.178 41.773 42.059 -0.179 0.000 0.894 388 L HN 0.164 nan 8.230 nan 0.000 0.432 389 K N -0.362 120.021 120.400 -0.028 0.000 2.057 389 K HA -0.170 4.148 4.320 -0.004 0.000 0.207 389 K C 2.097 178.696 176.600 -0.002 0.000 1.049 389 K CA 1.343 57.616 56.287 -0.022 0.000 0.931 389 K CB -0.341 32.148 32.500 -0.020 0.000 0.714 389 K HN 0.480 nan 8.250 nan 0.000 0.440 390 A N 1.237 124.063 122.820 0.010 0.000 1.902 390 A HA -0.102 4.215 4.320 -0.004 0.000 0.217 390 A C 2.437 180.032 177.584 0.018 0.000 1.181 390 A CA 1.950 53.995 52.037 0.014 0.000 0.623 390 A CB -1.190 17.822 19.000 0.019 0.000 0.818 390 A HN 0.435 nan 8.150 nan 0.000 0.443 391 G N -0.702 108.116 108.800 0.030 0.000 2.422 391 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.218 391 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.218 391 G C 1.472 176.397 174.900 0.042 0.000 1.146 391 G CA 1.254 46.380 45.100 0.042 0.000 0.769 391 G HN 0.329 nan 8.290 nan 0.000 0.547 392 V N 0.554 120.495 119.914 0.046 0.000 2.379 392 V HA -0.104 4.013 4.120 -0.004 0.000 0.245 392 V C 2.846 178.941 176.094 0.001 0.000 1.044 392 V CA 1.697 64.018 62.300 0.035 0.000 1.036 392 V CB -0.429 31.413 31.823 0.030 0.000 0.664 392 V HN 0.303 nan 8.190 nan 0.000 0.453 393 R N 0.345 120.842 120.500 -0.006 0.000 2.148 393 R HA -0.039 4.298 4.340 -0.004 0.000 0.227 393 R C 2.210 178.505 176.300 -0.007 0.000 1.103 393 R CA 1.228 57.320 56.100 -0.014 0.000 0.983 393 R CB -0.435 29.857 30.300 -0.014 0.000 0.874 393 R HN 0.523 nan 8.270 nan 0.000 0.451 394 A N 0.974 123.794 122.820 0.001 0.000 2.167 394 A HA 0.045 4.363 4.320 -0.004 0.000 0.214 394 A C 0.980 178.563 177.584 -0.001 0.000 1.151 394 A CA 0.336 52.374 52.037 0.002 0.000 0.735 394 A CB -0.058 18.947 19.000 0.008 0.000 0.802 394 A HN 0.102 nan 8.150 nan 0.000 0.467 395 I N 0.529 121.098 120.570 -0.003 0.000 2.337 395 I HA 0.161 4.329 4.170 -0.004 0.000 0.291 395 I C -1.576 174.534 176.117 -0.012 0.000 1.046 395 I CA -1.890 59.406 61.300 -0.007 0.000 1.324 395 I CB 1.465 39.461 38.000 -0.007 0.000 1.409 395 I HN 0.018 nan 8.210 nan 0.000 0.494 396 P HA -0.178 nan 4.420 nan 0.000 0.216 396 P C 1.069 178.358 177.300 -0.018 0.000 1.157 396 P CA 1.374 64.465 63.100 -0.014 0.000 0.880 396 P CB 0.218 31.911 31.700 -0.012 0.000 0.791 397 S N -1.424 114.265 115.700 -0.018 0.000 2.634 397 S HA 0.177 4.645 4.470 -0.004 0.000 0.221 397 S C 0.629 175.211 174.600 -0.030 0.000 0.952 397 S CA 0.045 58.232 58.200 -0.021 0.000 0.930 397 S CB -0.481 62.708 63.200 -0.017 0.000 0.780 397 S HN 0.006 nan 8.310 nan 0.000 0.498 398 L N 2.099 123.302 121.223 -0.033 0.000 2.330 398 L HA 0.607 4.945 4.340 -0.004 0.000 0.271 398 L C -0.166 176.665 176.870 -0.064 0.000 1.013 398 L CA -0.826 53.983 54.840 -0.052 0.000 0.816 398 L CB 1.693 43.726 42.059 -0.043 0.000 1.287 398 L HN 0.088 nan 8.230 nan 0.000 0.435 399 K N 1.113 121.456 120.400 -0.096 0.000 2.512 399 K HA 0.685 5.003 4.320 -0.004 0.000 0.263 399 K C -1.400 175.110 176.600 -0.150 0.000 0.966 399 K CA -0.830 55.397 56.287 -0.099 0.000 0.851 399 K CB 2.353 34.804 32.500 -0.082 0.000 1.395 399 K HN 0.374 nan 8.250 nan 0.000 0.440 400 I N 2.322 122.808 120.570 -0.141 0.000 2.437 400 I HA 0.233 4.401 4.170 -0.004 0.000 0.298 400 I C -0.308 175.673 176.117 -0.227 0.000 0.984 400 I CA -1.229 59.958 61.300 -0.188 0.000 1.214 400 I CB 1.377 39.291 38.000 -0.143 0.000 1.365 400 I HN 0.386 nan 8.210 nan 0.000 0.469 401 L N 6.040 127.042 121.223 -0.368 0.000 2.313 401 L HA 0.446 4.784 4.340 -0.004 0.000 0.282 401 L C 0.980 177.600 176.870 -0.417 0.000 1.092 401 L CA 0.000 54.469 54.840 -0.619 0.000 0.831 401 L CB 0.107 41.420 42.059 -1.243 0.000 1.159 401 L HN 0.965 nan 8.230 nan 0.000 0.442 402 G N 3.539 112.257 108.800 -0.136 0.000 2.601 402 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.252 402 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.252 402 G C -0.300 174.581 174.900 -0.032 0.000 1.294 402 G CA 0.073 45.183 45.100 0.017 0.000 0.912 402 G HN 0.752 nan 8.290 nan 0.000 0.574 403 D N 1.455 121.845 120.400 -0.017 0.000 2.749 403 D HA 0.470 5.107 4.640 -0.004 0.000 0.338 403 D C -1.651 174.631 176.300 -0.031 0.000 1.236 403 D CA -0.898 53.091 54.000 -0.018 0.000 0.845 403 D CB 0.453 41.256 40.800 0.005 0.000 1.080 403 D HN 0.417 nan 8.370 nan 0.000 0.497 404 P HA 0.168 nan 4.420 nan 0.000 0.276 404 P C 0.906 178.172 177.300 -0.057 0.000 1.244 404 P CA -0.488 62.545 63.100 -0.112 0.000 0.801 404 P CB 1.919 33.507 31.700 -0.186 0.000 1.006 405 L N 0.220 121.428 121.223 -0.025 0.000 2.202 405 L HA 0.082 4.419 4.340 -0.004 0.000 0.205 405 L C 1.734 178.722 176.870 0.197 0.000 1.083 405 L CA 1.222 56.134 54.840 0.119 0.000 0.790 405 L CB -0.332 41.871 42.059 0.241 0.000 0.942 405 L HN 0.671 nan 8.230 nan 0.000 0.452 406 W N -3.639 117.572 121.300 -0.147 0.000 1.425 406 W HA 0.376 5.034 4.660 -0.004 0.000 0.185 406 W C -0.798 175.643 176.519 -0.131 0.000 0.771 406 W CA -0.363 56.897 57.345 -0.142 0.000 0.826 406 W CB 0.091 29.457 29.460 -0.157 0.000 0.831 406 W HN -0.398 nan 8.180 nan 0.000 0.503 407 V N 5.277 124.723 119.914 -0.780 0.000 2.311 407 V HA 0.304 4.422 4.120 -0.004 0.000 0.275 407 V C -0.177 175.652 176.094 -0.442 0.000 1.022 407 V CA -0.489 61.413 62.300 -0.663 0.000 0.830 407 V CB 0.690 32.018 31.823 -0.824 0.000 1.012 407 V HN -0.026 nan 8.190 nan 0.000 0.452 408 I N 4.596 124.969 120.570 -0.328 0.000 2.328 408 I HA 0.540 4.708 4.170 -0.004 0.000 0.287 408 I C 0.577 176.591 176.117 -0.172 0.000 1.012 408 I CA -0.585 60.580 61.300 -0.225 0.000 1.195 408 I CB 1.277 39.159 38.000 -0.197 0.000 1.350 408 I HN 0.581 nan 8.210 nan 0.000 0.464 409 A N 6.860 129.586 122.820 -0.156 0.000 2.276 409 A HA 0.578 4.895 4.320 -0.004 0.000 0.300 409 A C -0.173 177.212 177.584 -0.332 0.000 1.235 409 A CA -0.478 51.465 52.037 -0.157 0.000 0.867 409 A CB 0.964 19.949 19.000 -0.025 0.000 1.137 409 A HN 0.633 nan 8.150 nan 0.000 0.527 410 V N 2.022 121.606 119.914 -0.549 0.000 2.513 410 V HA 0.922 5.040 4.120 -0.004 0.000 0.299 410 V C 0.007 175.782 176.094 -0.532 0.000 1.035 410 V CA 0.226 62.183 62.300 -0.571 0.000 0.889 410 V CB 1.152 32.626 31.823 -0.583 0.000 0.988 410 V HN 1.626 nan 8.190 nan 0.000 0.440 411 A N 4.236 126.858 122.820 -0.330 0.000 2.483 411 A HA 0.967 5.285 4.320 -0.004 0.000 0.286 411 A C -0.423 177.066 177.584 -0.159 0.000 1.207 411 A CA -0.294 51.599 52.037 -0.240 0.000 0.764 411 A CB 2.031 20.901 19.000 -0.216 0.000 1.341 411 A HN 1.721 nan 8.150 nan 0.000 0.428 412 S N -0.930 114.697 115.700 -0.122 0.000 2.603 412 S HA 0.425 4.893 4.470 -0.004 0.000 0.274 412 S C -0.950 173.611 174.600 -0.066 0.000 1.168 412 S CA -0.534 57.618 58.200 -0.080 0.000 0.963 412 S CB 1.255 64.420 63.200 -0.057 0.000 1.078 412 S HN 0.532 nan 8.310 nan 0.000 0.477 413 D N 2.798 123.169 120.400 -0.049 0.000 2.323 413 D HA 0.060 4.698 4.640 -0.004 0.000 0.209 413 D C 1.260 177.544 176.300 -0.027 0.000 0.973 413 D CA 0.819 54.797 54.000 -0.036 0.000 0.874 413 D CB 0.462 41.245 40.800 -0.028 0.000 0.930 413 D HN 0.813 nan 8.370 nan 0.000 0.521 414 E N -0.452 119.732 120.200 -0.026 0.000 2.330 414 E HA 0.183 4.530 4.350 -0.004 0.000 0.200 414 E C 0.683 177.275 176.600 -0.014 0.000 0.922 414 E CA 0.133 56.522 56.400 -0.018 0.000 0.935 414 E CB 1.035 30.725 29.700 -0.017 0.000 0.917 414 E HN 0.114 nan 8.360 nan 0.000 0.491 415 L N 1.408 122.620 121.223 -0.017 0.000 2.313 415 L HA 0.355 4.693 4.340 -0.004 0.000 0.268 415 L C -0.023 176.838 176.870 -0.015 0.000 1.010 415 L CA -1.268 53.568 54.840 -0.007 0.000 0.814 415 L CB 1.111 43.169 42.059 -0.001 0.000 1.304 415 L HN -0.070 nan 8.230 nan 0.000 0.441 416 N N 1.427 120.130 118.700 0.005 0.000 2.400 416 N HA -0.007 4.731 4.740 -0.004 0.000 0.267 416 N C 0.605 176.109 175.510 -0.010 0.000 1.208 416 N CA 0.124 53.177 53.050 0.004 0.000 0.951 416 N CB 0.529 39.052 38.487 0.061 0.000 1.227 416 N HN 0.593 nan 8.380 nan 0.000 0.488 417 I N 4.805 125.312 120.570 -0.103 0.000 2.423 417 I HA -0.231 3.937 4.170 -0.004 0.000 0.254 417 I C 0.840 176.964 176.117 0.012 0.000 1.151 417 I CA 1.354 62.614 61.300 -0.066 0.000 1.421 417 I CB -0.263 37.641 38.000 -0.161 0.000 1.079 417 I HN 0.515 nan 8.210 nan 0.000 0.431 418 Y N -0.282 120.066 120.300 0.080 0.000 2.293 418 Y HA -0.210 4.338 4.550 -0.004 0.000 0.291 418 Y C 2.619 178.551 175.900 0.054 0.000 1.137 418 Y CA 1.413 59.552 58.100 0.066 0.000 1.202 418 Y CB -1.041 37.484 38.460 0.108 0.000 0.990 418 Y HN 0.292 nan 8.280 nan 0.000 0.537 419 Q N 0.080 119.994 119.800 0.190 0.000 2.187 419 Q HA -0.057 4.281 4.340 -0.004 0.000 0.199 419 Q C 2.139 178.173 176.000 0.057 0.000 0.957 419 Q CA 1.138 57.008 55.803 0.113 0.000 0.857 419 Q CB -0.395 28.399 28.738 0.093 0.000 0.929 419 Q HN 0.283 nan 8.270 nan 0.000 0.453 420 V N 0.782 120.726 119.914 0.050 0.000 2.287 420 V HA -0.304 3.813 4.120 -0.004 0.000 0.248 420 V C 2.364 178.393 176.094 -0.107 0.000 1.053 420 V CA 2.153 64.457 62.300 0.006 0.000 1.027 420 V CB -0.675 31.192 31.823 0.074 0.000 0.646 420 V HN 0.548 nan 8.190 nan 0.000 0.447 421 M N 0.072 119.595 119.600 -0.128 0.000 2.117 421 M HA -0.222 4.255 4.480 -0.004 0.000 0.262 421 M C 2.208 178.423 176.300 -0.142 0.000 1.065 421 M CA 2.382 57.483 55.300 -0.331 0.000 1.114 421 M CB -0.166 32.314 32.600 -0.200 0.000 1.361 421 M HN 0.387 nan 8.290 nan 0.000 0.408 422 E N 0.576 120.770 120.200 -0.010 0.000 2.110 422 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 422 E C 1.719 178.321 176.600 0.004 0.000 0.988 422 E CA 1.627 58.043 56.400 0.026 0.000 0.804 422 E CB -0.134 29.602 29.700 0.060 0.000 0.745 422 E HN 0.509 nan 8.360 nan 0.000 0.458 423 E N -0.259 119.933 120.200 -0.014 0.000 2.110 423 E HA -0.152 4.195 4.350 -0.004 0.000 0.193 423 E C 1.942 178.538 176.600 -0.006 0.000 0.988 423 E CA 0.941 57.335 56.400 -0.010 0.000 0.804 423 E CB -0.205 29.486 29.700 -0.016 0.000 0.745 423 E HN 0.410 nan 8.360 nan 0.000 0.458 424 M N 0.253 119.816 119.600 -0.062 0.000 2.132 424 M HA -0.040 4.438 4.480 -0.004 0.000 0.263 424 M C 2.411 178.823 176.300 0.186 0.000 1.065 424 M CA 1.129 56.432 55.300 0.004 0.000 1.122 424 M CB -1.212 31.228 32.600 -0.266 0.000 1.365 424 M HN 0.027 nan 8.290 nan 0.000 0.411 425 A N 0.505 123.377 122.820 0.086 0.000 1.940 425 A HA -0.078 4.240 4.320 -0.004 0.000 0.219 425 A C 2.382 179.991 177.584 0.042 0.000 1.176 425 A CA 2.045 54.134 52.037 0.086 0.000 0.631 425 A CB -1.514 17.520 19.000 0.058 0.000 0.814 425 A HN 0.550 nan 8.150 nan 0.000 0.446 426 G N -1.369 107.451 108.800 0.033 0.000 2.498 426 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.219 426 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.219 426 G C 1.413 176.314 174.900 0.003 0.000 1.119 426 G CA 0.456 45.561 45.100 0.007 0.000 0.766 426 G HN 0.420 nan 8.290 nan 0.000 0.552 427 R N -0.279 120.256 120.500 0.059 0.000 2.362 427 R HA 0.220 4.557 4.340 -0.004 0.000 0.227 427 R C 1.624 177.857 176.300 -0.112 0.000 0.905 427 R CA 0.602 56.744 56.100 0.070 0.000 1.067 427 R CB 0.376 30.827 30.300 0.252 0.000 1.078 427 R HN 0.395 nan 8.270 nan 0.000 0.516 428 G N 0.196 108.874 108.800 -0.203 0.000 2.201 428 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.212 428 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.212 428 G C -0.397 174.263 174.900 -0.400 0.000 0.994 428 G CA -0.480 44.278 45.100 -0.571 0.000 0.644 428 G HN 0.236 nan 8.290 nan 0.000 0.508 429 W N 2.070 123.424 121.300 0.090 0.000 2.216 429 W HA 0.690 5.348 4.660 -0.004 0.000 0.326 429 W C 0.678 177.270 176.519 0.121 0.000 1.319 429 W CA -0.482 56.996 57.345 0.221 0.000 1.213 429 W CB 0.561 30.123 29.460 0.171 0.000 1.171 429 W HN -0.093 nan 8.180 nan 0.000 0.557 430 R N 4.893 125.630 120.500 0.396 0.000 2.332 430 R HA 0.395 4.733 4.340 -0.004 0.000 0.306 430 R C -0.753 175.722 176.300 0.290 0.000 1.117 430 R CA -0.557 55.702 56.100 0.265 0.000 1.108 430 R CB -0.161 30.267 30.300 0.213 0.000 1.126 430 R HN 0.510 nan 8.270 nan 0.000 0.548 431 L N 0.840 122.198 121.223 0.226 0.000 2.365 431 L HA 0.452 4.790 4.340 -0.004 0.000 0.267 431 L C 0.639 177.589 176.870 0.133 0.000 1.033 431 L CA -0.839 54.127 54.840 0.210 0.000 0.802 431 L CB 1.203 43.324 42.059 0.103 0.000 1.267 431 L HN 0.424 nan 8.230 nan 0.000 0.457 432 N N -0.297 118.471 118.700 0.112 0.000 2.425 432 N HA 0.348 5.086 4.740 -0.004 0.000 0.268 432 N C -0.481 174.942 175.510 -0.145 0.000 0.991 432 N CA -0.434 52.581 53.050 -0.060 0.000 0.931 432 N CB 1.419 39.762 38.487 -0.241 0.000 1.130 432 N HN 0.748 nan 8.380 nan 0.000 0.493 433 G N 3.494 112.130 108.800 -0.274 0.000 2.353 433 G HA2 0.458 4.416 3.960 -0.004 0.000 0.284 433 G HA3 0.458 4.416 3.960 -0.004 0.000 0.284 433 G C -0.256 174.473 174.900 -0.285 0.000 1.172 433 G CA -0.369 44.447 45.100 -0.474 0.000 0.854 433 G HN 0.488 nan 8.290 nan 0.000 0.485 434 L N 1.610 122.763 121.223 -0.118 0.000 2.304 434 L HA 0.701 5.039 4.340 -0.004 0.000 0.268 434 L C 0.426 177.329 176.870 0.055 0.000 1.010 434 L CA -1.227 53.547 54.840 -0.111 0.000 0.813 434 L CB 2.239 44.269 42.059 -0.048 0.000 1.315 434 L HN 0.820 nan 8.230 nan 0.000 0.445 435 H N -1.288 117.860 119.070 0.129 0.000 2.942 435 H HA 0.523 5.076 4.556 -0.004 0.000 0.316 435 H C -0.807 174.594 175.328 0.121 0.000 1.323 435 H CA -1.200 54.948 56.048 0.165 0.000 1.144 435 H CB 1.446 31.326 29.762 0.197 0.000 1.866 435 H HN 0.423 nan 8.280 nan 0.000 0.545 436 R N 0.552 121.224 120.500 0.286 0.000 3.205 436 R HA -0.110 4.228 4.340 -0.004 0.000 0.249 436 R C -2.504 173.933 176.300 0.228 0.000 0.937 436 R CA 0.420 56.629 56.100 0.182 0.000 0.641 436 R CB -1.626 28.761 30.300 0.145 0.000 1.114 436 R HN 0.571 nan 8.270 nan 0.000 0.451 437 P HA 0.407 nan 4.420 nan 0.000 0.285 437 P C -2.684 174.676 177.300 0.099 0.000 1.285 437 P CA -2.083 61.090 63.100 0.122 0.000 0.854 437 P CB 0.744 32.489 31.700 0.074 0.000 1.180 438 P HA 0.283 nan 4.420 nan 0.000 0.262 438 P C -0.655 176.524 177.300 -0.202 0.000 1.182 438 P CA 0.856 63.885 63.100 -0.119 0.000 0.761 438 P CB -0.048 31.446 31.700 -0.343 0.000 0.795 439 A N 2.859 125.572 122.820 -0.179 0.000 2.483 439 A HA 0.726 5.044 4.320 -0.004 0.000 0.294 439 A C -1.661 175.901 177.584 -0.037 0.000 1.077 439 A CA -0.618 51.314 52.037 -0.176 0.000 0.633 439 A CB 0.676 19.571 19.000 -0.175 0.000 1.318 439 A HN 0.426 nan 8.150 nan 0.000 0.455 440 F N -0.410 119.488 119.950 -0.087 0.000 2.593 440 F HA 0.895 5.420 4.527 -0.004 0.000 0.320 440 F C -0.346 175.471 175.800 0.027 0.000 1.060 440 F CA -0.401 57.560 58.000 -0.065 0.000 0.940 440 F CB 1.193 40.163 39.000 -0.050 0.000 1.268 440 F HN 0.967 nan 8.300 nan 0.000 0.475 441 H N 0.191 119.352 119.070 0.153 0.000 2.797 441 H HA 0.831 5.385 4.556 -0.004 0.000 0.372 441 H C -2.037 173.400 175.328 0.182 0.000 1.168 441 H CA -1.450 54.628 56.048 0.051 0.000 1.163 441 H CB 2.219 31.960 29.762 -0.035 0.000 1.778 441 H HN 0.835 nan 8.280 nan 0.000 0.551 442 V N 1.885 121.942 119.914 0.239 0.000 2.443 442 V HA 0.619 4.736 4.120 -0.004 0.000 0.293 442 V C -0.625 175.371 176.094 -0.163 0.000 1.021 442 V CA -0.285 62.067 62.300 0.087 0.000 0.848 442 V CB 0.732 32.493 31.823 -0.103 0.000 0.998 442 V HN 1.005 nan 8.190 nan 0.000 0.424 443 A N 7.927 130.687 122.820 -0.100 0.000 2.316 443 A HA 0.703 5.021 4.320 -0.004 0.000 0.311 443 A C -0.305 177.371 177.584 0.153 0.000 1.339 443 A CA -0.441 51.558 52.037 -0.062 0.000 0.960 443 A CB 0.001 19.020 19.000 0.032 0.000 1.152 443 A HN 0.922 nan 8.150 nan 0.000 0.547 444 L N 2.848 124.194 121.223 0.204 0.000 2.426 444 L HA 0.430 4.767 4.340 -0.004 0.000 0.271 444 L C 1.185 178.431 176.870 0.626 0.000 1.169 444 L CA 0.090 55.128 54.840 0.330 0.000 0.836 444 L CB 1.000 43.167 42.059 0.180 0.000 1.112 444 L HN 0.880 nan 8.230 nan 0.000 0.465 445 T N -1.291 113.666 114.554 0.671 0.000 2.742 445 T HA 0.338 4.685 4.350 -0.004 0.000 0.282 445 T C 0.721 175.538 174.700 0.195 0.000 1.025 445 T CA -0.867 61.478 62.100 0.407 0.000 1.020 445 T CB 0.843 69.765 68.868 0.090 0.000 1.317 445 T HN 0.212 nan 8.240 nan 0.000 0.538 446 L N 0.563 121.826 121.223 0.068 0.000 2.187 446 L HA 0.071 4.409 4.340 -0.004 0.000 0.213 446 L C 2.782 179.579 176.870 -0.122 0.000 1.100 446 L CA 1.385 56.159 54.840 -0.110 0.000 0.765 446 L CB -1.250 40.569 42.059 -0.399 0.000 0.904 446 L HN 0.622 nan 8.230 nan 0.000 0.437 447 R N -0.777 119.618 120.500 -0.174 0.000 2.159 447 R HA -0.138 4.200 4.340 -0.004 0.000 0.237 447 R C 1.662 177.808 176.300 -0.257 0.000 1.131 447 R CA 1.087 57.050 56.100 -0.228 0.000 0.982 447 R CB -0.744 29.395 30.300 -0.269 0.000 0.868 447 R HN 0.578 nan 8.270 nan 0.000 0.453 448 H N -1.286 117.815 119.070 0.052 0.000 2.539 448 H HA 0.060 4.614 4.556 -0.004 0.000 0.269 448 H C 1.391 176.738 175.328 0.032 0.000 0.980 448 H CA 0.983 57.065 56.048 0.057 0.000 1.152 448 H CB 0.454 30.256 29.762 0.068 0.000 1.407 448 H HN 0.189 nan 8.280 nan 0.000 0.564 449 T N -2.123 112.476 114.554 0.074 0.000 3.086 449 T HA 0.045 4.393 4.350 -0.004 0.000 0.250 449 T C 0.696 175.404 174.700 0.014 0.000 1.074 449 T CA -0.276 61.847 62.100 0.039 0.000 0.988 449 T CB 0.272 69.141 68.868 0.001 0.000 0.988 449 T HN 0.055 nan 8.240 nan 0.000 0.530 450 E N 2.885 123.089 120.200 0.007 0.000 2.390 450 E HA 0.272 4.620 4.350 -0.004 0.000 0.261 450 E C -2.453 174.157 176.600 0.015 0.000 1.076 450 E CA -2.464 53.935 56.400 -0.002 0.000 0.905 450 E CB 0.239 29.928 29.700 -0.017 0.000 0.984 450 E HN 0.221 nan 8.360 nan 0.000 0.427 451 P HA -0.017 nan 4.420 nan 0.000 0.262 451 P C 0.704 178.020 177.300 0.028 0.000 1.182 451 P CA 1.189 64.300 63.100 0.019 0.000 0.761 451 P CB 0.304 32.011 31.700 0.011 0.000 0.795 452 G N 1.525 110.352 108.800 0.044 0.000 2.234 452 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.260 452 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.260 452 G C 1.038 175.993 174.900 0.091 0.000 0.987 452 G CA 0.274 45.409 45.100 0.059 0.000 0.625 452 G HN 0.405 nan 8.290 nan 0.000 0.532 453 V N 0.584 120.556 119.914 0.096 0.000 2.307 453 V HA -0.164 3.954 4.120 -0.004 0.000 0.245 453 V C 2.893 179.143 176.094 0.260 0.000 1.045 453 V CA 2.226 64.624 62.300 0.162 0.000 1.024 453 V CB -0.571 31.344 31.823 0.153 0.000 0.651 453 V HN 0.354 nan 8.190 nan 0.000 0.449 454 V N 0.234 120.254 119.914 0.176 0.000 2.407 454 V HA -0.246 3.871 4.120 -0.004 0.000 0.248 454 V C 2.279 178.482 176.094 0.180 0.000 1.055 454 V CA 2.082 64.469 62.300 0.144 0.000 1.049 454 V CB -0.711 31.153 31.823 0.068 0.000 0.662 454 V HN 0.566 nan 8.190 nan 0.000 0.455 455 D N -0.267 120.222 120.400 0.148 0.000 2.117 455 D HA -0.179 4.459 4.640 -0.004 0.000 0.197 455 D C 2.289 178.689 176.300 0.168 0.000 0.987 455 D CA 1.286 55.365 54.000 0.132 0.000 0.829 455 D CB -0.242 40.616 40.800 0.097 0.000 0.961 455 D HN 0.349 nan 8.370 nan 0.000 0.460 456 R N -0.406 120.229 120.500 0.226 0.000 2.073 456 R HA -0.141 4.197 4.340 -0.004 0.000 0.234 456 R C 2.328 178.853 176.300 0.375 0.000 1.134 456 R CA 0.839 57.119 56.100 0.299 0.000 0.952 456 R CB -0.493 30.003 30.300 0.326 0.000 0.850 456 R HN 0.134 nan 8.270 nan 0.000 0.433 457 F N 1.259 121.333 119.950 0.207 0.000 2.069 457 F HA -0.233 4.292 4.527 -0.004 0.000 0.298 457 F C 1.845 177.531 175.800 -0.191 0.000 1.113 457 F CA 1.703 59.537 58.000 -0.277 0.000 1.214 457 F CB -0.226 38.471 39.000 -0.505 0.000 0.978 457 F HN -0.005 nan 8.300 nan 0.000 0.474 458 L N -0.238 121.065 121.223 0.135 0.000 2.056 458 L HA -0.182 4.156 4.340 -0.004 0.000 0.207 458 L C 2.823 179.671 176.870 -0.036 0.000 1.078 458 L CA 1.077 55.943 54.840 0.043 0.000 0.749 458 L CB -1.246 40.881 42.059 0.113 0.000 0.901 458 L HN 0.262 nan 8.230 nan 0.000 0.433 459 A N 0.025 122.857 122.820 0.020 0.000 1.908 459 A HA -0.249 4.068 4.320 -0.004 0.000 0.218 459 A C 1.922 179.500 177.584 -0.010 0.000 1.181 459 A CA 2.147 54.198 52.037 0.023 0.000 0.627 459 A CB -0.549 18.491 19.000 0.066 0.000 0.818 459 A HN 0.355 nan 8.150 nan 0.000 0.445 460 D N -0.405 119.981 120.400 -0.024 0.000 2.144 460 D HA -0.089 4.549 4.640 -0.004 0.000 0.200 460 D C 1.869 178.058 176.300 -0.185 0.000 0.978 460 D CA 0.660 54.634 54.000 -0.043 0.000 0.833 460 D CB -0.288 40.561 40.800 0.082 0.000 0.961 460 D HN 0.398 nan 8.370 nan 0.000 0.470 461 L N 0.416 121.431 121.223 -0.346 0.000 2.109 461 L HA -0.176 4.162 4.340 -0.004 0.000 0.207 461 L C 2.142 178.921 176.870 -0.151 0.000 1.086 461 L CA 1.143 55.774 54.840 -0.349 0.000 0.760 461 L CB -0.054 41.725 42.059 -0.467 0.000 0.910 461 L HN 0.028 nan 8.230 nan 0.000 0.437 462 Q N -0.395 119.345 119.800 -0.101 0.000 2.084 462 Q HA -0.224 4.114 4.340 -0.004 0.000 0.202 462 Q C 1.705 177.685 176.000 -0.033 0.000 0.978 462 Q CA 1.853 57.628 55.803 -0.046 0.000 0.844 462 Q CB -0.037 28.687 28.738 -0.024 0.000 0.898 462 Q HN 0.464 nan 8.270 nan 0.000 0.426 463 D N 0.367 120.749 120.400 -0.030 0.000 2.144 463 D HA -0.103 4.534 4.640 -0.004 0.000 0.200 463 D C 1.759 178.051 176.300 -0.012 0.000 0.978 463 D CA 1.221 55.215 54.000 -0.010 0.000 0.833 463 D CB -0.210 40.593 40.800 0.005 0.000 0.961 463 D HN 0.266 nan 8.370 nan 0.000 0.470 464 A N 0.622 123.417 122.820 -0.041 0.000 1.877 464 A HA -0.147 4.170 4.320 -0.004 0.000 0.216 464 A C 2.512 180.087 177.584 -0.016 0.000 1.186 464 A CA 1.303 53.317 52.037 -0.039 0.000 0.620 464 A CB -0.801 18.141 19.000 -0.096 0.000 0.822 464 A HN 0.150 nan 8.150 nan 0.000 0.443 465 V N -0.215 119.686 119.914 -0.022 0.000 2.427 465 V HA -0.204 3.914 4.120 -0.004 0.000 0.248 465 V C 3.020 179.113 176.094 -0.002 0.000 1.051 465 V CA 1.775 64.071 62.300 -0.007 0.000 1.048 465 V CB -1.106 30.710 31.823 -0.012 0.000 0.666 465 V HN 0.624 nan 8.190 nan 0.000 0.456 466 A N -0.201 122.617 122.820 -0.003 0.000 1.902 466 A HA -0.296 4.022 4.320 -0.004 0.000 0.217 466 A C 2.187 179.777 177.584 0.010 0.000 1.181 466 A CA 2.158 54.193 52.037 -0.002 0.000 0.623 466 A CB -0.502 18.498 19.000 -0.000 0.000 0.818 466 A HN 0.560 nan 8.150 nan 0.000 0.443 467 Q N -0.099 119.723 119.800 0.037 0.000 2.079 467 Q HA -0.089 4.249 4.340 -0.004 0.000 0.200 467 Q C 1.755 177.826 176.000 0.118 0.000 0.974 467 Q CA 2.208 58.069 55.803 0.097 0.000 0.840 467 Q CB -0.501 28.293 28.738 0.093 0.000 0.898 467 Q HN 0.317 nan 8.270 nan 0.000 0.430 468 V N 0.644 120.598 119.914 0.067 0.000 2.427 468 V HA -0.175 3.942 4.120 -0.004 0.000 0.248 468 V C 2.488 178.602 176.094 0.034 0.000 1.051 468 V CA 1.988 64.327 62.300 0.065 0.000 1.048 468 V CB -0.655 31.195 31.823 0.044 0.000 0.666 468 V HN 0.394 nan 8.190 nan 0.000 0.456 469 R N 0.313 120.815 120.500 0.002 0.000 2.081 469 R HA -0.159 4.179 4.340 -0.004 0.000 0.235 469 R C 2.279 178.535 176.300 -0.074 0.000 1.131 469 R CA 1.636 57.721 56.100 -0.026 0.000 0.960 469 R CB -0.380 29.903 30.300 -0.028 0.000 0.856 469 R HN 0.494 nan 8.270 nan 0.000 0.436 470 A N -0.084 122.657 122.820 -0.132 0.000 1.969 470 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 470 A C 0.194 177.447 177.584 -0.551 0.000 1.169 470 A CA 1.229 53.052 52.037 -0.357 0.000 0.635 470 A CB -0.191 18.535 19.000 -0.457 0.000 0.810 470 A HN 0.541 nan 8.150 nan 0.000 0.445 471 H N -1.567 117.507 119.070 0.006 0.000 2.380 471 H HA 0.253 4.806 4.556 -0.004 0.000 0.231 471 H C -2.157 173.178 175.328 0.012 0.000 1.415 471 H CA -1.437 54.616 56.048 0.009 0.000 1.433 471 H CB 0.788 30.555 29.762 0.009 0.000 1.544 471 H HN 0.236 nan 8.280 nan 0.000 0.503 472 P HA -0.151 nan 4.420 nan 0.000 0.222 472 P C 0.795 178.133 177.300 0.063 0.000 1.147 472 P CA 1.078 64.210 63.100 0.054 0.000 0.790 472 P CB 0.692 32.407 31.700 0.024 0.000 0.780 473 E N -0.184 120.060 120.200 0.073 0.000 2.474 473 E HA 0.020 4.367 4.350 -0.004 0.000 0.194 473 E C 0.836 177.474 176.600 0.063 0.000 1.041 473 E CA -0.064 56.373 56.400 0.062 0.000 0.874 473 E CB 0.007 29.738 29.700 0.052 0.000 0.914 473 E HN 0.355 nan 8.360 nan 0.000 0.498 474 K N 1.482 121.929 120.400 0.078 0.000 2.451 474 K HA 0.195 4.512 4.320 -0.004 0.000 0.280 474 K C -0.824 175.808 176.600 0.054 0.000 1.020 474 K CA 0.187 56.506 56.287 0.053 0.000 1.008 474 K CB 0.344 32.875 32.500 0.051 0.000 0.917 474 K HN -0.087 nan 8.250 nan 0.000 0.478 475 A N 3.605 126.450 122.820 0.041 0.000 2.530 475 A HA 0.363 4.681 4.320 -0.004 0.000 0.279 475 A C -0.708 176.895 177.584 0.032 0.000 1.109 475 A CA -0.707 51.361 52.037 0.052 0.000 0.763 475 A CB 1.070 20.107 19.000 0.061 0.000 1.257 475 A HN 0.788 nan 8.150 nan 0.000 0.424 476 T N -0.907 113.665 114.554 0.031 0.000 2.887 476 T HA 0.857 5.205 4.350 -0.004 0.000 0.292 476 T C 0.955 175.665 174.700 0.016 0.000 1.087 476 T CA 0.335 62.443 62.100 0.013 0.000 1.009 476 T CB 1.248 70.116 68.868 0.001 0.000 1.203 476 T HN 2.422 nan 8.240 nan 0.000 0.518 477 G N 1.403 110.203 108.800 0.001 0.000 2.629 477 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.313 477 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.313 477 G C 0.967 175.858 174.900 -0.016 0.000 1.217 477 G CA 0.684 45.781 45.100 -0.004 0.000 0.994 477 G HN 0.776 nan 8.290 nan 0.000 0.549 478 M N 1.620 121.220 119.600 -0.002 0.000 2.558 478 M HA 0.201 4.679 4.480 -0.004 0.000 0.255 478 M C 2.959 179.260 176.300 0.002 0.000 1.113 478 M CA 1.604 56.873 55.300 -0.051 0.000 1.097 478 M CB -1.289 31.300 32.600 -0.018 0.000 1.426 478 M HN 0.780 nan 8.290 nan 0.000 0.488 479 A N 1.627 124.500 122.820 0.089 0.000 1.892 479 A HA -0.127 4.191 4.320 -0.004 0.000 0.218 479 A C -0.376 177.241 177.584 0.055 0.000 1.188 479 A CA 1.636 53.760 52.037 0.145 0.000 0.631 479 A CB -1.989 17.105 19.000 0.156 0.000 0.822 479 A HN 0.309 nan 8.150 nan 0.000 0.447 480 P HA -0.048 nan 4.420 nan 0.000 0.221 480 P C 1.547 178.799 177.300 -0.080 0.000 1.150 480 P CA 0.954 64.047 63.100 -0.011 0.000 0.800 480 P CB -0.105 31.588 31.700 -0.011 0.000 0.787 481 V N -1.368 118.452 119.914 -0.156 0.000 2.295 481 V HA -0.264 3.853 4.120 -0.004 0.000 0.246 481 V C 2.143 178.032 176.094 -0.343 0.000 1.049 481 V CA 1.848 63.987 62.300 -0.268 0.000 1.024 481 V CB -1.504 30.088 31.823 -0.386 0.000 0.648 481 V HN 0.027 nan 8.190 nan 0.000 0.447 482 Y N 1.450 121.543 120.300 -0.344 0.000 2.224 482 Y HA -0.067 4.480 4.550 -0.004 0.000 0.289 482 Y C 2.545 178.088 175.900 -0.595 0.000 1.146 482 Y CA 1.327 59.061 58.100 -0.611 0.000 1.182 482 Y CB -1.232 36.541 38.460 -1.145 0.000 0.983 482 Y HN 0.254 nan 8.280 nan 0.000 0.524 483 G N -0.471 108.169 108.800 -0.267 0.000 2.421 483 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.216 483 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.216 483 G C 1.687 176.609 174.900 0.036 0.000 1.171 483 G CA 1.112 46.228 45.100 0.027 0.000 0.775 483 G HN 0.296 nan 8.290 nan 0.000 0.543 484 M N 0.733 120.322 119.600 -0.019 0.000 2.132 484 M HA 0.011 4.489 4.480 -0.004 0.000 0.263 484 M C 3.079 179.375 176.300 -0.007 0.000 1.065 484 M CA 1.339 56.631 55.300 -0.013 0.000 1.122 484 M CB -0.263 32.314 32.600 -0.037 0.000 1.365 484 M HN 0.318 nan 8.290 nan 0.000 0.411 485 A N 0.477 123.283 122.820 -0.024 0.000 1.940 485 A HA -0.076 4.242 4.320 -0.004 0.000 0.219 485 A C 2.349 179.983 177.584 0.083 0.000 1.176 485 A CA 1.932 53.983 52.037 0.023 0.000 0.631 485 A CB -0.870 18.142 19.000 0.020 0.000 0.814 485 A HN 0.513 nan 8.150 nan 0.000 0.446 486 A N -0.577 122.322 122.820 0.130 0.000 1.969 486 A HA 0.237 4.555 4.320 -0.004 0.000 0.218 486 A C 2.326 179.921 177.584 0.019 0.000 1.169 486 A CA 1.883 53.988 52.037 0.114 0.000 0.635 486 A CB -0.629 18.535 19.000 0.273 0.000 0.810 486 A HN 1.027 nan 8.150 nan 0.000 0.445 487 A N -0.775 122.067 122.820 0.036 0.000 2.095 487 A HA 0.617 4.935 4.320 -0.004 0.000 0.212 487 A C 1.405 178.989 177.584 -0.001 0.000 1.162 487 A CA 0.735 52.783 52.037 0.019 0.000 0.753 487 A CB -0.620 18.399 19.000 0.033 0.000 0.840 487 A HN 0.913 nan 8.150 nan 0.000 0.468 488 A N 1.062 123.880 122.820 -0.003 0.000 2.407 488 A HA 0.531 4.849 4.320 -0.004 0.000 0.248 488 A C -2.371 175.205 177.584 -0.013 0.000 1.082 488 A CA -1.081 50.952 52.037 -0.007 0.000 0.785 488 A CB -0.483 18.514 19.000 -0.006 0.000 1.020 488 A HN 0.235 nan 8.150 nan 0.000 0.489 489 P HA 0.140 nan 4.420 nan 0.000 0.268 489 P C -1.873 175.424 177.300 -0.006 0.000 1.205 489 P CA -1.142 61.953 63.100 -0.008 0.000 0.771 489 P CB 0.228 31.926 31.700 -0.003 0.000 0.858 490 P HA -0.219 nan 4.420 nan 0.000 0.216 490 P C 1.267 178.572 177.300 0.009 0.000 1.150 490 P CA 1.382 64.484 63.100 0.002 0.000 0.837 490 P CB 0.048 31.749 31.700 0.002 0.000 0.786 491 E N 0.416 120.620 120.200 0.007 0.000 2.110 491 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 491 E C 1.913 178.520 176.600 0.010 0.000 0.988 491 E CA 0.851 57.257 56.400 0.010 0.000 0.804 491 E CB -0.805 28.900 29.700 0.008 0.000 0.745 491 E HN 0.110 nan 8.360 nan 0.000 0.458 492 L N 1.356 122.583 121.223 0.007 0.000 2.056 492 L HA -0.101 4.236 4.340 -0.004 0.000 0.207 492 L C 2.556 179.430 176.870 0.007 0.000 1.078 492 L CA 1.133 55.977 54.840 0.006 0.000 0.749 492 L CB -0.810 41.250 42.059 0.002 0.000 0.901 492 L HN 0.065 nan 8.230 nan 0.000 0.433 493 V N 0.622 120.540 119.914 0.007 0.000 2.332 493 V HA -0.286 3.832 4.120 -0.004 0.000 0.248 493 V C 2.873 178.977 176.094 0.017 0.000 1.055 493 V CA 1.986 64.291 62.300 0.008 0.000 1.038 493 V CB -0.858 30.975 31.823 0.017 0.000 0.651 493 V HN 0.503 nan 8.190 nan 0.000 0.450 494 R N -0.009 120.504 120.500 0.022 0.000 2.083 494 R HA -0.226 4.112 4.340 -0.004 0.000 0.237 494 R C 2.366 178.686 176.300 0.034 0.000 1.137 494 R CA 2.217 58.335 56.100 0.030 0.000 0.951 494 R CB -0.291 30.025 30.300 0.027 0.000 0.851 494 R HN 0.632 nan 8.270 nan 0.000 0.434 495 Q N -0.331 119.485 119.800 0.027 0.000 2.084 495 Q HA -0.109 4.228 4.340 -0.004 0.000 0.202 495 Q C 2.215 178.237 176.000 0.038 0.000 0.978 495 Q CA 1.706 57.526 55.803 0.029 0.000 0.844 495 Q CB 0.014 28.765 28.738 0.020 0.000 0.898 495 Q HN 0.200 nan 8.270 nan 0.000 0.426 496 V N 0.713 120.646 119.914 0.032 0.000 2.358 496 V HA -0.214 3.904 4.120 -0.004 0.000 0.246 496 V C 2.101 178.239 176.094 0.073 0.000 1.047 496 V CA 1.114 63.437 62.300 0.038 0.000 1.035 496 V CB -0.396 31.432 31.823 0.008 0.000 0.658 496 V HN 0.302 nan 8.190 nan 0.000 0.452 497 L N 0.109 121.369 121.223 0.061 0.000 2.083 497 L HA -0.126 4.212 4.340 -0.004 0.000 0.209 497 L C 2.582 179.551 176.870 0.164 0.000 1.083 497 L CA 2.165 57.068 54.840 0.105 0.000 0.752 497 L CB -1.623 40.471 42.059 0.060 0.000 0.899 497 L HN 0.365 nan 8.230 nan 0.000 0.433 498 T N -0.739 113.879 114.554 0.106 0.000 2.684 498 T HA -0.166 4.182 4.350 -0.004 0.000 0.267 498 T C 1.764 176.521 174.700 0.096 0.000 1.036 498 T CA 1.401 63.556 62.100 0.091 0.000 1.148 498 T CB -0.649 68.253 68.868 0.056 0.000 0.863 498 T HN 0.525 nan 8.240 nan 0.000 0.436 499 G N 0.342 109.199 108.800 0.095 0.000 2.442 499 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.219 499 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.219 499 G C 1.363 176.333 174.900 0.118 0.000 1.141 499 G CA 0.520 45.672 45.100 0.087 0.000 0.763 499 G HN 0.490 nan 8.290 nan 0.000 0.554 500 F N 1.394 121.355 119.950 0.018 0.000 2.113 500 F HA 0.040 4.565 4.527 -0.004 0.000 0.297 500 F C 2.495 178.321 175.800 0.043 0.000 1.103 500 F CA 1.106 59.117 58.000 0.018 0.000 1.248 500 F CB -0.125 38.877 39.000 0.004 0.000 0.999 500 F HN 0.097 nan 8.300 nan 0.000 0.475 501 I N 0.205 120.844 120.570 0.116 0.000 2.226 501 I HA -0.309 3.859 4.170 -0.004 0.000 0.245 501 I C 1.977 178.122 176.117 0.048 0.000 1.100 501 I CA 1.470 62.808 61.300 0.062 0.000 1.374 501 I CB -0.729 37.364 38.000 0.155 0.000 1.057 501 I HN 0.088 nan 8.210 nan 0.000 0.413 502 D N 0.939 121.365 120.400 0.043 0.000 2.133 502 D HA -0.195 4.443 4.640 -0.004 0.000 0.195 502 D C 2.149 178.451 176.300 0.003 0.000 0.997 502 D CA 1.053 55.077 54.000 0.040 0.000 0.840 502 D CB -0.333 40.482 40.800 0.025 0.000 0.947 502 D HN 0.218 nan 8.370 nan 0.000 0.452 503 L N 0.659 121.826 121.223 -0.093 0.000 2.083 503 L HA -0.128 4.210 4.340 -0.004 0.000 0.209 503 L C 2.061 178.809 176.870 -0.203 0.000 1.083 503 L CA 1.241 55.988 54.840 -0.155 0.000 0.752 503 L CB -0.729 41.196 42.059 -0.224 0.000 0.899 503 L HN 0.101 nan 8.230 nan 0.000 0.433 504 L N -1.065 119.977 121.223 -0.302 0.000 2.127 504 L HA -0.258 4.079 4.340 -0.004 0.000 0.211 504 L C 2.036 178.762 176.870 -0.240 0.000 1.089 504 L CA 1.301 55.957 54.840 -0.306 0.000 0.757 504 L CB -0.581 41.275 42.059 -0.337 0.000 0.899 504 L HN 0.250 nan 8.230 nan 0.000 0.434 505 Y N -0.330 119.911 120.300 -0.099 0.000 2.461 505 Y HA 0.115 4.663 4.550 -0.004 0.000 0.277 505 Y C 0.854 176.731 175.900 -0.039 0.000 1.182 505 Y CA -0.361 57.709 58.100 -0.051 0.000 1.276 505 Y CB 0.065 38.503 38.460 -0.037 0.000 1.087 505 Y HN 0.131 nan 8.280 nan 0.000 0.519 506 E N 0.520 120.748 120.200 0.048 0.000 2.344 506 E HA 0.249 4.597 4.350 -0.004 0.000 0.270 506 E C -0.485 176.127 176.600 0.020 0.000 1.021 506 E CA -0.119 56.299 56.400 0.029 0.000 0.887 506 E CB 1.318 31.016 29.700 -0.002 0.000 0.997 506 E HN -0.041 nan 8.360 nan 0.000 0.429 507 V N 0.000 119.933 119.914 0.032 0.000 2.409 507 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 507 V CA 0.000 62.317 62.300 0.029 0.000 1.235 507 V CB 0.000 31.850 31.823 0.045 0.000 1.184 507 V HN 0.000 nan 8.190 nan 0.000 0.556