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 2wze_1_B DATA FIRST_RESID 33 DATA SEQUENCE DYEVVHDTFE VNFDGWCNLG VDTYLTAVEN EGNNGTRGXX VINRSSASDG DATA SEQUENCE AYSEKGFYLD GGVEYKYSVF VKHNGTGTET FKLSVSYLDS ETEEENKEVI DATA SEQUENCE ATKDVVAGEW TEISAKYKAP KTAVNITLSI TTDSTVDFIF DDVTITRKGX DATA SEQUENCE XXXNTVYAAN AVLKDXYANY FRVGSVLNSG TVNNSSIKAL ILREFNSITC DATA SEQUENCE ENEXKPDATL VQSGSTNTNI RVSLNRAASI LNFCAQNNIA VRGHTLVWHS DATA SEQUENCE QTPQWFFKDN FQDNGNWVSQ SVXDQRLESY IKNXFAEIQR QYPSLNLYAY DATA SEQUENCE DVVNAAVSDD ANRTRYYGGA REPGYGNGRS PWVQIYGDNK FIEKAFTYAR DATA SEQUENCE KYAPANCKLY YNDYNEYWDH KRDCIASICA NLYNKGLLDG VGXQSHINAD DATA SEQUENCE XNGFSGIQNY KAALQKYINI GCDVQITELD ISTENGKFSL QQQADKYKAV DATA SEQUENCE FQAAVDINRT SSKGKVTAVC VWGPNDANTW LGSQNAPLLF NANNQPKPAY DATA SEQUENCE NAVASIIPQS EWGDGNNPA 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.406 176.300 0.177 0.000 2.045 33 D CA 0.000 54.053 54.000 0.088 0.000 0.868 33 D CB 0.000 40.839 40.800 0.064 0.000 0.688 34 Y N 1.444 121.744 120.300 -0.000 0.000 2.357 34 Y HA 0.307 4.858 4.550 0.000 0.000 0.319 34 Y C -1.642 174.272 175.900 0.025 0.000 1.225 34 Y CA -0.648 57.457 58.100 0.008 0.000 1.095 34 Y CB 1.211 39.678 38.460 0.012 0.000 1.302 34 Y HN -0.281 nan 8.280 nan 0.000 0.429 35 E N 4.570 124.369 120.200 -0.668 0.000 2.134 35 E HA 0.473 4.824 4.350 0.000 0.000 0.278 35 E C 0.076 176.359 176.600 -0.528 0.000 0.959 35 E CA -0.345 55.782 56.400 -0.455 0.000 0.783 35 E CB 1.182 30.690 29.700 -0.321 0.000 1.095 35 E HN 0.624 nan 8.360 nan 0.000 0.399 36 V N 1.733 121.477 119.914 -0.283 0.000 3.523 36 V HA 0.306 4.426 4.120 0.000 0.000 0.255 36 V C 0.262 176.238 176.094 -0.198 0.000 1.226 36 V CA -0.090 62.099 62.300 -0.185 0.000 1.092 36 V CB 0.800 32.613 31.823 -0.016 0.000 0.817 36 V HN 0.299 nan 8.190 nan 0.000 0.458 37 V N 1.317 121.128 119.914 -0.171 0.000 2.623 37 V HA 0.505 4.625 4.120 0.000 0.000 0.304 37 V C -1.201 174.886 176.094 -0.010 0.000 1.054 37 V CA -0.448 61.749 62.300 -0.171 0.000 0.882 37 V CB 1.598 33.358 31.823 -0.106 0.000 1.002 37 V HN 0.618 nan 8.190 nan 0.000 0.424 38 H N 3.737 122.719 119.070 -0.148 0.000 2.761 38 H HA 0.357 4.913 4.556 0.000 0.000 0.263 38 H C -1.334 173.908 175.328 -0.145 0.000 1.292 38 H CA -0.767 55.215 56.048 -0.110 0.000 1.540 38 H CB 0.860 30.554 29.762 -0.114 0.000 1.569 38 H HN 0.627 nan 8.280 nan 0.000 0.510 39 D N 3.275 123.555 120.400 -0.199 0.000 2.313 39 D HA 0.031 4.671 4.640 0.000 0.000 0.239 39 D C 1.396 177.203 176.300 -0.822 0.000 1.142 39 D CA -0.012 53.671 54.000 -0.527 0.000 0.847 39 D CB 2.034 42.574 40.800 -0.432 0.000 1.082 39 D HN 0.680 nan 8.370 nan 0.000 0.480 40 T N -0.806 113.254 114.554 -0.824 0.000 2.990 40 T HA 0.052 4.402 4.350 0.000 0.000 0.250 40 T C 0.878 175.336 174.700 -0.402 0.000 1.041 40 T CA -0.223 61.529 62.100 -0.580 0.000 1.010 40 T CB -0.156 68.433 68.868 -0.464 0.000 1.003 40 T HN 0.284 nan 8.240 nan 0.000 0.499 41 F N 1.215 121.038 119.950 -0.210 0.000 2.988 41 F HA -0.154 4.373 4.527 0.000 0.000 0.287 41 F C 0.999 176.696 175.800 -0.172 0.000 0.781 41 F CA 0.460 58.330 58.000 -0.217 0.000 1.221 41 F CB -2.354 36.431 39.000 -0.358 0.000 1.392 41 F HN 0.217 nan 8.300 nan 0.000 0.425 42 E N -0.037 120.123 120.200 -0.066 0.000 2.204 42 E HA 0.004 4.354 4.350 0.000 0.000 0.194 42 E C 2.108 178.700 176.600 -0.013 0.000 0.989 42 E CA 1.539 57.910 56.400 -0.048 0.000 0.824 42 E CB 0.006 29.659 29.700 -0.079 0.000 0.756 42 E HN 0.476 nan 8.360 nan 0.000 0.477 43 V N -0.223 119.693 119.914 0.004 0.000 3.102 43 V HA 0.119 4.240 4.120 0.000 0.000 0.225 43 V C 0.577 176.710 176.094 0.064 0.000 1.301 43 V CA 0.143 62.461 62.300 0.030 0.000 1.308 43 V CB 0.213 32.050 31.823 0.023 0.000 1.129 43 V HN 0.055 nan 8.190 nan 0.000 0.502 44 N N -0.915 117.832 118.700 0.078 0.000 2.815 44 N HA 0.433 5.173 4.740 0.000 0.000 0.315 44 N C -0.275 175.377 175.510 0.238 0.000 1.320 44 N CA -0.601 52.488 53.050 0.066 0.000 0.846 44 N CB 0.922 39.459 38.487 0.083 0.000 1.344 44 N HN 0.007 nan 8.380 nan 0.000 0.593 45 F N 0.778 120.591 119.950 -0.229 0.000 2.765 45 F HA 0.126 4.653 4.527 0.000 0.000 0.302 45 F C 0.170 176.218 175.800 0.414 0.000 1.111 45 F CA -0.226 57.826 58.000 0.087 0.000 1.359 45 F CB -0.514 38.431 39.000 -0.092 0.000 1.097 45 F HN 0.284 nan 8.300 nan 0.000 0.577 46 D N 0.092 120.771 120.400 0.466 0.000 2.882 46 D HA -0.204 4.437 4.640 0.000 0.000 0.229 46 D C 1.537 178.156 176.300 0.532 0.000 1.167 46 D CA 1.260 55.508 54.000 0.413 0.000 0.759 46 D CB -1.564 39.272 40.800 0.061 0.000 1.088 46 D HN 0.527 nan 8.370 nan 0.000 0.425 47 G N -1.851 107.304 108.800 0.592 0.000 2.137 47 G HA2 -0.297 3.663 3.960 0.000 0.000 0.237 47 G HA3 -0.297 3.663 3.960 0.000 0.000 0.237 47 G C -0.089 174.892 174.900 0.134 0.000 1.002 47 G CA 0.133 45.444 45.100 0.351 0.000 0.702 47 G HN 0.304 nan 8.290 nan 0.000 0.515 48 W N -0.560 120.928 121.300 0.313 0.000 2.496 48 W HA 0.696 5.356 4.660 0.000 0.000 0.327 48 W C 0.599 177.167 176.519 0.082 0.000 1.086 48 W CA -0.708 56.754 57.345 0.195 0.000 1.222 48 W CB 1.387 31.058 29.460 0.351 0.000 1.304 48 W HN 0.283 nan 8.180 nan 0.000 0.547 49 C N 2.752 122.050 119.300 -0.003 0.000 2.889 49 C HA 0.381 4.841 4.460 0.000 0.000 0.307 49 C C -0.004 175.000 174.990 0.023 0.000 1.251 49 C CA -1.324 57.627 59.018 -0.111 0.000 1.593 49 C CB 1.295 28.712 27.740 -0.539 0.000 2.104 49 C HN 0.667 nan 8.230 nan 0.000 0.476 50 N N 1.405 120.193 118.700 0.146 0.000 2.452 50 N HA 0.145 4.885 4.740 0.000 0.000 0.266 50 N C -0.994 174.718 175.510 0.336 0.000 1.209 50 N CA -0.156 53.021 53.050 0.211 0.000 0.929 50 N CB 0.501 39.100 38.487 0.187 0.000 1.063 50 N HN 0.662 nan 8.380 nan 0.000 0.472 51 L N 2.623 124.074 121.223 0.380 0.000 2.315 51 L HA 0.483 4.823 4.340 0.000 0.000 0.283 51 L C 0.638 177.612 176.870 0.172 0.000 1.089 51 L CA 0.913 55.956 54.840 0.338 0.000 0.833 51 L CB -0.276 41.982 42.059 0.331 0.000 1.170 51 L HN 0.974 nan 8.230 nan 0.000 0.442 52 G N 3.384 112.258 108.800 0.123 0.000 3.055 52 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 52 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 52 G C 0.192 175.144 174.900 0.086 0.000 1.087 52 G CA -0.475 44.672 45.100 0.077 0.000 0.779 52 G HN 0.692 nan 8.290 nan 0.000 0.599 53 V N 1.103 121.050 119.914 0.055 0.000 2.913 53 V HA -0.025 4.095 4.120 0.000 0.000 0.260 53 V C 1.800 177.921 176.094 0.046 0.000 1.098 53 V CA 2.626 64.957 62.300 0.052 0.000 1.121 53 V CB -0.032 31.801 31.823 0.018 0.000 0.714 53 V HN 0.767 nan 8.190 nan 0.000 0.487 54 D N -1.461 118.964 120.400 0.041 0.000 2.479 54 D HA 0.092 4.732 4.640 0.000 0.000 0.221 54 D C 0.761 177.102 176.300 0.068 0.000 1.104 54 D CA 0.190 54.210 54.000 0.032 0.000 0.849 54 D CB 0.500 41.298 40.800 -0.003 0.000 1.072 54 D HN 0.373 nan 8.370 nan 0.000 0.502 55 T N 1.267 115.871 114.554 0.084 0.000 2.939 55 T HA -0.117 4.233 4.350 0.000 0.000 0.312 55 T C -0.236 174.578 174.700 0.190 0.000 1.064 55 T CA 0.611 62.778 62.100 0.112 0.000 1.136 55 T CB 0.440 69.370 68.868 0.104 0.000 1.035 55 T HN 0.004 nan 8.240 nan 0.000 0.538 56 Y N 2.220 122.530 120.300 0.017 0.000 2.446 56 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 56 Y C -1.435 174.478 175.900 0.021 0.000 0.984 56 Y CA -2.016 56.101 58.100 0.028 0.000 1.058 56 Y CB 1.156 39.623 38.460 0.010 0.000 1.220 56 Y HN 0.486 nan 8.280 nan 0.000 0.455 57 L N 4.604 125.581 121.223 -0.411 0.000 2.362 57 L HA 0.703 5.043 4.340 0.000 0.000 0.275 57 L C -0.715 175.745 176.870 -0.684 0.000 0.998 57 L CA -0.237 54.349 54.840 -0.424 0.000 0.820 57 L CB 2.301 44.301 42.059 -0.099 0.000 1.270 57 L HN 0.819 nan 8.230 nan 0.000 0.415 58 T N 0.597 114.798 114.554 -0.588 0.000 2.912 58 T HA 0.808 5.158 4.350 0.000 0.000 0.299 58 T C -0.356 174.093 174.700 -0.418 0.000 1.052 58 T CA -0.842 61.036 62.100 -0.370 0.000 0.996 58 T CB 1.741 70.452 68.868 -0.262 0.000 1.070 58 T HN 0.668 nan 8.240 nan 0.000 0.465 59 A N 2.137 124.731 122.820 -0.376 0.000 2.454 59 A HA 0.583 4.903 4.320 0.000 0.000 0.260 59 A C 0.503 177.970 177.584 -0.195 0.000 1.106 59 A CA -0.608 51.194 52.037 -0.392 0.000 0.780 59 A CB -0.483 18.382 19.000 -0.225 0.000 1.044 59 A HN 1.401 nan 8.150 nan 0.000 0.498 60 V N 1.440 121.235 119.914 -0.199 0.000 2.357 60 V HA 0.455 4.575 4.120 0.000 0.000 0.284 60 V C -0.066 175.982 176.094 -0.076 0.000 1.018 60 V CA -1.035 61.201 62.300 -0.107 0.000 0.841 60 V CB 1.223 32.989 31.823 -0.095 0.000 0.991 60 V HN 0.798 nan 8.190 nan 0.000 0.437 61 E N 3.390 123.563 120.200 -0.045 0.000 2.384 61 E HA 0.116 4.467 4.350 0.000 0.000 0.266 61 E C 0.547 177.132 176.600 -0.026 0.000 1.012 61 E CA 0.773 57.152 56.400 -0.034 0.000 0.901 61 E CB 0.385 30.074 29.700 -0.018 0.000 0.967 61 E HN 0.996 nan 8.360 nan 0.000 0.435 62 N N 1.864 120.546 118.700 -0.030 0.000 2.800 62 N HA -0.183 4.557 4.740 0.000 0.000 0.250 62 N C -0.022 175.496 175.510 0.013 0.000 1.078 62 N CA 0.663 53.703 53.050 -0.017 0.000 0.804 62 N CB -0.349 38.134 38.487 -0.007 0.000 1.135 62 N HN 0.414 nan 8.380 nan 0.000 0.565 63 E N -0.499 119.714 120.200 0.022 0.000 2.660 63 E HA 0.207 4.557 4.350 0.000 0.000 0.216 63 E C 1.190 177.916 176.600 0.211 0.000 0.986 63 E CA 0.335 56.795 56.400 0.100 0.000 1.037 63 E CB 0.517 30.252 29.700 0.058 0.000 1.041 63 E HN 0.433 nan 8.360 nan 0.000 0.480 64 G N 0.992 109.824 108.800 0.052 0.000 2.525 64 G HA2 0.085 4.045 3.960 0.000 0.000 0.287 64 G HA3 0.085 4.045 3.960 0.000 0.000 0.287 64 G C 0.311 174.920 174.900 -0.486 0.000 1.350 64 G CA -0.444 44.612 45.100 -0.074 0.000 1.039 64 G HN 0.009 nan 8.290 nan 0.000 0.513 65 N N 0.588 118.574 118.700 -1.191 0.000 2.407 65 N HA -0.068 4.672 4.740 0.000 0.000 0.250 65 N C 0.585 175.635 175.510 -0.767 0.000 1.236 65 N CA 0.168 52.281 53.050 -1.563 0.000 0.879 65 N CB -0.049 37.645 38.487 -1.321 0.000 1.088 65 N HN 0.440 nan 8.380 nan 0.000 0.450 66 N N 1.907 120.233 118.700 -0.622 0.000 2.710 66 N HA -0.210 4.530 4.740 0.000 0.000 0.249 66 N C 0.744 176.126 175.510 -0.214 0.000 1.059 66 N CA 1.310 54.164 53.050 -0.326 0.000 0.720 66 N CB -1.539 36.766 38.487 -0.303 0.000 0.983 66 N HN 0.881 nan 8.380 nan 0.000 0.544 67 G N -2.151 106.546 108.800 -0.173 0.000 2.184 67 G HA2 -0.379 3.581 3.960 0.000 0.000 0.264 67 G HA3 -0.379 3.581 3.960 0.000 0.000 0.264 67 G C 0.481 175.318 174.900 -0.105 0.000 0.975 67 G CA 1.646 46.690 45.100 -0.093 0.000 0.642 67 G HN 1.052 nan 8.290 nan 0.000 0.536 68 T N -2.314 112.142 114.554 -0.163 0.000 2.814 68 T HA 0.607 4.957 4.350 0.000 0.000 0.284 68 T C 0.553 175.181 174.700 -0.121 0.000 0.998 68 T CA 0.111 62.127 62.100 -0.140 0.000 0.935 68 T CB 1.410 70.174 68.868 -0.173 0.000 1.167 68 T HN 0.575 nan 8.240 nan 0.000 0.545 69 R N -0.300 120.139 120.500 -0.103 0.000 2.438 69 R HA 0.537 4.877 4.340 0.000 0.000 0.287 69 R C 0.258 176.485 176.300 -0.122 0.000 1.077 69 R CA -0.127 55.917 56.100 -0.094 0.000 1.034 69 R CB 0.000 30.260 30.300 -0.068 0.000 0.993 69 R HN 0.922 nan 8.270 nan 0.000 0.459 74 I N 0.602 121.087 120.570 -0.142 0.000 3.279 74 I HA 0.779 4.949 4.170 0.000 0.000 0.315 74 I C 0.380 176.516 176.117 0.031 0.000 1.187 74 I CA -0.846 60.429 61.300 -0.041 0.000 0.953 74 I CB 2.389 40.401 38.000 0.019 0.000 1.279 74 I HN 0.630 nan 8.210 nan 0.000 0.465 75 N N 1.109 119.831 118.700 0.036 0.000 2.725 75 N HA -0.194 4.546 4.740 0.000 0.000 0.249 75 N C -0.864 174.663 175.510 0.028 0.000 1.103 75 N CA 0.725 53.796 53.050 0.036 0.000 0.707 75 N CB -0.919 37.597 38.487 0.049 0.000 1.043 75 N HN 0.689 nan 8.380 nan 0.000 0.553 76 R N -0.055 120.457 120.500 0.020 0.000 2.449 76 R HA 0.138 4.479 4.340 0.000 0.000 0.296 76 R C 1.082 177.390 176.300 0.013 0.000 1.047 76 R CA 0.324 56.439 56.100 0.025 0.000 1.018 76 R CB 0.684 31.005 30.300 0.035 0.000 0.962 76 R HN 0.121 nan 8.270 nan 0.000 0.428 77 S N 0.691 116.398 115.700 0.012 0.000 2.458 77 S HA -0.015 4.455 4.470 0.000 0.000 0.223 77 S C 0.461 175.057 174.600 -0.007 0.000 1.019 77 S CA 0.842 59.041 58.200 -0.001 0.000 0.937 77 S CB 0.257 63.455 63.200 -0.003 0.000 0.788 77 S HN 0.795 nan 8.310 nan 0.000 0.511 78 S N -1.161 114.536 115.700 -0.004 0.000 2.688 78 S HA 0.732 5.202 4.470 0.000 0.000 0.275 78 S C 0.630 175.221 174.600 -0.015 0.000 1.175 78 S CA -0.206 57.985 58.200 -0.014 0.000 0.818 78 S CB 1.008 64.197 63.200 -0.018 0.000 1.157 78 S HN 0.071 nan 8.310 nan 0.000 0.482 79 A N 1.182 123.983 122.820 -0.031 0.000 2.070 79 A HA 0.017 4.337 4.320 0.000 0.000 0.220 79 A C 2.258 179.823 177.584 -0.031 0.000 1.159 79 A CA 2.137 54.147 52.037 -0.045 0.000 0.656 79 A CB -1.390 17.572 19.000 -0.064 0.000 0.800 79 A HN 1.541 nan 8.150 nan 0.000 0.453 80 S N -0.057 115.631 115.700 -0.020 0.000 2.436 80 S HA -0.046 4.425 4.470 0.000 0.000 0.228 80 S C 0.369 174.977 174.600 0.014 0.000 1.014 80 S CA 0.347 58.538 58.200 -0.014 0.000 0.950 80 S CB -0.410 62.776 63.200 -0.023 0.000 0.784 80 S HN 0.457 nan 8.310 nan 0.000 0.504 81 D N 1.224 121.642 120.400 0.030 0.000 2.368 81 D HA 0.600 5.240 4.640 0.000 0.000 0.240 81 D C 0.774 177.143 176.300 0.116 0.000 1.169 81 D CA 1.058 55.098 54.000 0.067 0.000 0.906 81 D CB 1.050 41.883 40.800 0.056 0.000 1.187 81 D HN 0.508 nan 8.370 nan 0.000 0.435 82 G N -1.136 107.760 108.800 0.160 0.000 2.566 82 G HA2 0.532 4.492 3.960 0.000 0.000 0.138 82 G HA3 0.532 4.492 3.960 0.000 0.000 0.138 82 G C -1.857 173.192 174.900 0.248 0.000 1.133 82 G CA 0.103 45.355 45.100 0.254 0.000 1.037 82 G HN 0.726 nan 8.290 nan 0.000 0.491 83 A N -0.904 122.106 122.820 0.317 0.000 2.515 83 A HA 0.950 5.270 4.320 0.000 0.000 0.298 83 A C -1.013 176.909 177.584 0.562 0.000 1.059 83 A CA -0.122 52.139 52.037 0.374 0.000 0.698 83 A CB 1.347 20.485 19.000 0.230 0.000 1.289 83 A HN 2.218 nan 8.150 nan 0.000 0.404 84 Y N -0.765 119.766 120.300 0.384 0.000 2.655 84 Y HA 0.862 5.412 4.550 0.000 0.000 0.336 84 Y C -0.496 175.205 175.900 -0.331 0.000 1.154 84 Y CA -0.719 57.433 58.100 0.086 0.000 1.055 84 Y CB 1.395 39.867 38.460 0.020 0.000 1.295 84 Y HN 1.059 nan 8.280 nan 0.000 0.465 85 S N 1.052 116.361 115.700 -0.652 0.000 2.603 85 S HA 0.378 4.848 4.470 0.000 0.000 0.274 85 S C -1.652 172.789 174.600 -0.264 0.000 1.168 85 S CA -0.629 57.098 58.200 -0.789 0.000 0.963 85 S CB 0.989 63.121 63.200 -1.778 0.000 1.078 85 S HN 0.969 nan 8.310 nan 0.000 0.477 86 E N 3.598 123.753 120.200 -0.073 0.000 2.259 86 E HA 0.486 4.836 4.350 0.000 0.000 0.281 86 E C -0.356 176.241 176.600 -0.004 0.000 1.027 86 E CA -0.404 56.002 56.400 0.009 0.000 0.838 86 E CB 0.816 30.554 29.700 0.063 0.000 1.066 86 E HN 0.391 nan 8.360 nan 0.000 0.401 87 K N 3.496 123.919 120.400 0.037 0.000 2.826 87 K HA 0.178 4.499 4.320 0.000 0.000 0.206 87 K C 1.034 177.661 176.600 0.045 0.000 1.116 87 K CA 0.232 56.603 56.287 0.140 0.000 1.045 87 K CB 1.248 33.868 32.500 0.201 0.000 0.758 87 K HN 0.809 nan 8.250 nan 0.000 0.465 88 G N 0.712 109.463 108.800 -0.082 0.000 2.450 88 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 88 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 88 G C 1.145 175.928 174.900 -0.196 0.000 1.130 88 G CA 0.435 45.455 45.100 -0.133 0.000 0.760 88 G HN 0.167 nan 8.290 nan 0.000 0.557 89 F N 0.060 119.675 119.950 -0.558 0.000 2.202 89 F HA -0.007 4.520 4.527 0.000 0.000 0.301 89 F C 1.948 177.339 175.800 -0.682 0.000 1.082 89 F CA 0.339 57.833 58.000 -0.844 0.000 1.313 89 F CB -0.397 37.842 39.000 -1.268 0.000 1.024 89 F HN 0.262 nan 8.300 nan 0.000 0.495 90 Y N -1.667 118.719 120.300 0.143 0.000 2.444 90 Y HA 0.350 4.900 4.550 0.000 0.000 0.252 90 Y C 0.330 176.211 175.900 -0.032 0.000 1.091 90 Y CA -0.483 57.652 58.100 0.059 0.000 1.276 90 Y CB 0.064 38.539 38.460 0.026 0.000 1.170 90 Y HN -0.297 nan 8.280 nan 0.000 0.517 91 L N 1.159 122.409 121.223 0.045 0.000 2.356 91 L HA 0.454 4.794 4.340 0.000 0.000 0.277 91 L C -1.088 175.833 176.870 0.085 0.000 0.996 91 L CA -0.792 53.986 54.840 -0.104 0.000 0.822 91 L CB 1.797 43.708 42.059 -0.246 0.000 1.256 91 L HN -0.102 nan 8.230 nan 0.000 0.413 92 D N 1.528 122.088 120.400 0.267 0.000 2.217 92 D HA 0.395 5.035 4.640 0.000 0.000 0.248 92 D C 0.279 176.684 176.300 0.175 0.000 1.008 92 D CA -0.141 53.978 54.000 0.199 0.000 0.914 92 D CB 2.172 43.081 40.800 0.182 0.000 1.182 92 D HN 0.601 nan 8.370 nan 0.000 0.451 93 G N -0.984 107.851 108.800 0.058 0.000 2.491 93 G HA2 0.389 4.349 3.960 0.000 0.000 0.242 93 G HA3 0.389 4.349 3.960 0.000 0.000 0.242 93 G C 1.014 175.901 174.900 -0.022 0.000 1.266 93 G CA 0.103 45.191 45.100 -0.020 0.000 0.844 93 G HN 0.721 nan 8.290 nan 0.000 0.571 94 G N -0.843 107.913 108.800 -0.073 0.000 2.166 94 G HA2 -0.076 3.884 3.960 0.000 0.000 0.260 94 G HA3 -0.076 3.884 3.960 0.000 0.000 0.260 94 G C 0.296 175.140 174.900 -0.094 0.000 0.986 94 G CA 0.735 45.784 45.100 -0.085 0.000 0.683 94 G HN 1.810 nan 8.290 nan 0.000 0.527 95 V N -2.212 117.645 119.914 -0.096 0.000 2.513 95 V HA 0.726 4.846 4.120 0.000 0.000 0.299 95 V C 0.317 176.201 176.094 -0.351 0.000 1.035 95 V CA -1.348 60.799 62.300 -0.255 0.000 0.889 95 V CB 2.071 33.667 31.823 -0.377 0.000 0.988 95 V HN 0.343 nan 8.190 nan 0.000 0.440 96 E N 2.687 122.678 120.200 -0.348 0.000 2.180 96 E HA 0.331 4.681 4.350 0.000 0.000 0.283 96 E C -1.515 174.863 176.600 -0.371 0.000 1.061 96 E CA -0.339 55.917 56.400 -0.239 0.000 0.861 96 E CB 0.517 30.134 29.700 -0.139 0.000 1.056 96 E HN 0.732 nan 8.360 nan 0.000 0.407 97 Y N 2.713 123.022 120.300 0.016 0.000 2.496 97 Y HA 0.294 4.845 4.550 0.000 0.000 0.331 97 Y C 0.273 176.142 175.900 -0.051 0.000 1.140 97 Y CA -0.805 57.231 58.100 -0.107 0.000 1.166 97 Y CB 1.290 39.529 38.460 -0.368 0.000 1.249 97 Y HN 0.358 nan 8.280 nan 0.000 0.479 98 K N 1.941 122.379 120.400 0.062 0.000 2.265 98 K HA 0.387 4.708 4.320 0.000 0.000 0.267 98 K C -2.032 174.595 176.600 0.045 0.000 0.994 98 K CA -0.407 55.949 56.287 0.115 0.000 0.860 98 K CB 0.399 32.952 32.500 0.088 0.000 1.099 98 K HN 0.637 nan 8.250 nan 0.000 0.448 99 Y N 2.062 122.466 120.300 0.172 0.000 2.331 99 Y HA 0.245 4.795 4.550 0.000 0.000 0.338 99 Y C 0.146 176.117 175.900 0.117 0.000 0.976 99 Y CA -0.543 57.652 58.100 0.159 0.000 1.137 99 Y CB 1.835 40.395 38.460 0.168 0.000 1.172 99 Y HN 0.565 nan 8.280 nan 0.000 0.478 100 S N 2.037 117.882 115.700 0.243 0.000 2.536 100 S HA 0.899 5.370 4.470 0.000 0.000 0.287 100 S C -1.397 173.313 174.600 0.183 0.000 1.101 100 S CA -0.750 57.538 58.200 0.146 0.000 0.950 100 S CB 1.662 64.902 63.200 0.067 0.000 1.056 100 S HN 0.323 nan 8.310 nan 0.000 0.481 101 V N 2.636 122.613 119.914 0.105 0.000 2.686 101 V HA 0.494 4.615 4.120 0.000 0.000 0.306 101 V C -1.192 174.943 176.094 0.068 0.000 1.065 101 V CA -0.743 61.671 62.300 0.190 0.000 0.894 101 V CB 1.471 33.399 31.823 0.175 0.000 1.004 101 V HN 0.928 nan 8.190 nan 0.000 0.424 102 F N 3.956 124.006 119.950 0.167 0.000 2.445 102 F HA 0.553 5.080 4.527 0.000 0.000 0.359 102 F C 0.533 176.531 175.800 0.330 0.000 1.101 102 F CA -0.230 57.897 58.000 0.212 0.000 1.177 102 F CB 1.504 40.602 39.000 0.163 0.000 1.110 102 F HN 0.444 nan 8.300 nan 0.000 0.522 103 V N 1.264 121.298 119.914 0.199 0.000 2.994 103 V HA 0.752 4.872 4.120 0.000 0.000 0.318 103 V C -0.759 175.154 176.094 -0.302 0.000 1.085 103 V CA -1.042 61.199 62.300 -0.098 0.000 0.998 103 V CB 1.943 33.194 31.823 -0.954 0.000 1.063 103 V HN 0.768 nan 8.190 nan 0.000 0.447 104 K N 1.099 121.212 120.400 -0.478 0.000 2.557 104 K HA 0.586 4.906 4.320 0.000 0.000 0.257 104 K C -1.439 175.060 176.600 -0.168 0.000 0.933 104 K CA -0.567 55.331 56.287 -0.648 0.000 0.820 104 K CB 1.977 33.526 32.500 -1.586 0.000 1.330 104 K HN 1.289 nan 8.250 nan 0.000 0.432 105 H N -0.325 118.685 119.070 -0.099 0.000 2.908 105 H HA 0.535 5.091 4.556 0.000 0.000 0.350 105 H C -1.142 174.167 175.328 -0.032 0.000 1.217 105 H CA -1.004 55.068 56.048 0.040 0.000 1.168 105 H CB 1.498 31.384 29.762 0.206 0.000 1.891 105 H HN 0.565 nan 8.280 nan 0.000 0.566 106 N N -0.099 118.669 118.700 0.114 0.000 2.644 106 N HA 0.311 5.051 4.740 0.000 0.000 0.313 106 N C -0.355 175.257 175.510 0.169 0.000 1.863 106 N CA -0.231 52.844 53.050 0.043 0.000 0.918 106 N CB 1.509 39.993 38.487 -0.004 0.000 1.320 106 N HN 0.819 nan 8.380 nan 0.000 0.490 107 G N -0.642 108.410 108.800 0.420 0.000 2.532 107 G HA2 0.285 4.245 3.960 0.000 0.000 0.291 107 G HA3 0.285 4.245 3.960 0.000 0.000 0.291 107 G C -0.240 174.753 174.900 0.156 0.000 1.349 107 G CA -0.319 44.915 45.100 0.224 0.000 1.038 107 G HN 0.103 nan 8.290 nan 0.000 0.518 108 T N 0.385 114.986 114.554 0.078 0.000 2.749 108 T HA 0.538 4.888 4.350 0.000 0.000 0.295 108 T C 0.646 175.377 174.700 0.051 0.000 0.936 108 T CA 0.870 63.001 62.100 0.052 0.000 1.060 108 T CB 0.383 69.263 68.868 0.020 0.000 0.904 108 T HN 1.792 nan 8.240 nan 0.000 0.500 109 G N 2.947 111.788 108.800 0.069 0.000 2.781 109 G HA2 -0.076 3.885 3.960 0.000 0.000 0.683 109 G HA3 -0.076 3.885 3.960 0.000 0.000 0.683 109 G C -0.025 174.942 174.900 0.112 0.000 1.390 109 G CA -0.626 44.510 45.100 0.059 0.000 0.850 109 G HN 1.161 nan 8.290 nan 0.000 0.557 110 T N -0.809 113.797 114.554 0.086 0.000 2.897 110 T HA 0.613 4.963 4.350 0.000 0.000 0.294 110 T C -0.093 174.639 174.700 0.053 0.000 1.004 110 T CA -0.146 62.031 62.100 0.128 0.000 1.106 110 T CB 1.806 70.727 68.868 0.090 0.000 0.949 110 T HN 0.603 nan 8.240 nan 0.000 0.520 111 E N 2.325 122.563 120.200 0.064 0.000 2.183 111 E HA 0.304 4.654 4.350 0.000 0.000 0.271 111 E C -0.480 176.085 176.600 -0.058 0.000 0.919 111 E CA -0.670 55.641 56.400 -0.148 0.000 0.781 111 E CB 1.949 31.348 29.700 -0.503 0.000 1.140 111 E HN 0.724 nan 8.360 nan 0.000 0.402 112 T N 3.499 117.959 114.554 -0.158 0.000 2.782 112 T HA 0.271 4.621 4.350 0.000 0.000 0.298 112 T C 0.035 174.600 174.700 -0.224 0.000 0.944 112 T CA -0.248 61.787 62.100 -0.108 0.000 1.001 112 T CB -0.585 68.221 68.868 -0.103 0.000 0.932 112 T HN 0.129 nan 8.240 nan 0.000 0.524 113 F N 2.792 122.651 119.950 -0.152 0.000 2.443 113 F HA 0.351 4.878 4.527 0.000 0.000 0.353 113 F C 1.103 176.805 175.800 -0.164 0.000 1.101 113 F CA -0.278 57.597 58.000 -0.208 0.000 1.226 113 F CB 0.791 39.655 39.000 -0.228 0.000 1.140 113 F HN 0.218 nan 8.300 nan 0.000 0.557 114 K N 3.489 123.863 120.400 -0.043 0.000 2.463 114 K HA 0.450 4.770 4.320 0.000 0.000 0.255 114 K C -1.566 175.016 176.600 -0.030 0.000 0.942 114 K CA -0.908 55.348 56.287 -0.051 0.000 0.814 114 K CB 1.757 34.201 32.500 -0.093 0.000 1.122 114 K HN 0.324 nan 8.250 nan 0.000 0.425 115 L N 2.543 123.750 121.223 -0.027 0.000 2.255 115 L HA 0.334 4.674 4.340 0.000 0.000 0.289 115 L C -0.781 176.032 176.870 -0.094 0.000 1.046 115 L CA 0.256 55.076 54.840 -0.034 0.000 0.816 115 L CB 1.314 43.360 42.059 -0.023 0.000 1.197 115 L HN 0.492 nan 8.230 nan 0.000 0.427 116 S N 2.905 118.555 115.700 -0.083 0.000 2.482 116 S HA 0.696 5.166 4.470 0.000 0.000 0.303 116 S C -0.716 173.789 174.600 -0.159 0.000 1.091 116 S CA -0.575 57.546 58.200 -0.131 0.000 1.057 116 S CB 1.964 65.111 63.200 -0.088 0.000 1.031 116 S HN 0.245 nan 8.310 nan 0.000 0.485 117 V N 3.685 123.453 119.914 -0.244 0.000 2.357 117 V HA 0.617 4.737 4.120 0.000 0.000 0.284 117 V C 0.063 176.117 176.094 -0.066 0.000 1.018 117 V CA -0.436 61.745 62.300 -0.199 0.000 0.841 117 V CB 1.225 32.822 31.823 -0.376 0.000 0.991 117 V HN 0.981 nan 8.190 nan 0.000 0.437 118 S N 5.116 120.820 115.700 0.006 0.000 2.638 118 S HA 0.988 5.458 4.470 0.000 0.000 0.302 118 S C -1.019 173.659 174.600 0.130 0.000 1.096 118 S CA -0.683 57.507 58.200 -0.017 0.000 0.953 118 S CB 2.480 65.620 63.200 -0.100 0.000 1.107 118 S HN 1.112 nan 8.310 nan 0.000 0.503 119 Y N -1.153 119.153 120.300 0.009 0.000 2.662 119 Y HA 0.710 5.261 4.550 0.000 0.000 0.334 119 Y C -2.106 173.802 175.900 0.013 0.000 1.185 119 Y CA -1.532 56.583 58.100 0.026 0.000 1.074 119 Y CB 0.281 38.784 38.460 0.072 0.000 1.330 119 Y HN 0.753 nan 8.280 nan 0.000 0.458 120 L N 2.625 123.997 121.223 0.249 0.000 2.307 120 L HA 0.498 4.838 4.340 0.000 0.000 0.282 120 L C -0.569 176.482 176.870 0.302 0.000 1.051 120 L CA -0.038 54.894 54.840 0.153 0.000 0.804 120 L CB 1.182 43.287 42.059 0.077 0.000 1.197 120 L HN 0.814 nan 8.230 nan 0.000 0.431 121 D N 1.582 122.116 120.400 0.223 0.000 2.524 121 D HA 0.154 4.794 4.640 0.000 0.000 0.222 121 D C 1.344 177.717 176.300 0.122 0.000 1.142 121 D CA 0.524 54.674 54.000 0.250 0.000 0.973 121 D CB 0.604 41.563 40.800 0.265 0.000 1.025 121 D HN 0.676 nan 8.370 nan 0.000 0.519 122 S N 2.499 118.255 115.700 0.094 0.000 2.408 122 S HA -0.423 4.047 4.470 0.000 0.000 0.241 122 S C 1.813 176.439 174.600 0.044 0.000 1.080 122 S CA 1.716 59.948 58.200 0.054 0.000 1.109 122 S CB -0.489 62.733 63.200 0.037 0.000 0.966 122 S HN 0.632 nan 8.310 nan 0.000 0.449 123 E N 1.339 121.566 120.200 0.046 0.000 2.110 123 E HA -0.129 4.221 4.350 0.000 0.000 0.193 123 E C 1.238 177.860 176.600 0.036 0.000 0.988 123 E CA 1.602 58.024 56.400 0.037 0.000 0.804 123 E CB -0.040 29.682 29.700 0.036 0.000 0.745 123 E HN 0.917 nan 8.360 nan 0.000 0.458 124 T N -3.321 111.260 114.554 0.045 0.000 3.399 124 T HA 0.253 4.603 4.350 0.000 0.000 0.305 124 T C 0.009 174.727 174.700 0.030 0.000 0.983 124 T CA -0.032 62.089 62.100 0.035 0.000 0.967 124 T CB 0.570 69.459 68.868 0.035 0.000 1.186 124 T HN -0.009 nan 8.240 nan 0.000 0.504 125 E N 0.269 120.489 120.200 0.034 0.000 3.912 125 E HA -0.154 4.197 4.350 0.000 0.000 0.335 125 E C -0.109 176.496 176.600 0.008 0.000 0.654 125 E CA 1.601 58.014 56.400 0.021 0.000 1.177 125 E CB -1.197 28.511 29.700 0.012 0.000 1.650 125 E HN 0.759 nan 8.360 nan 0.000 0.430 126 E N 1.764 121.968 120.200 0.006 0.000 2.259 126 E HA 0.116 4.467 4.350 0.000 0.000 0.281 126 E C 0.764 177.315 176.600 -0.082 0.000 1.037 126 E CA -0.122 56.259 56.400 -0.031 0.000 0.854 126 E CB 0.608 30.291 29.700 -0.029 0.000 1.051 126 E HN 0.108 nan 8.360 nan 0.000 0.409 127 E N 1.642 121.777 120.200 -0.108 0.000 2.478 127 E HA -0.055 4.295 4.350 0.000 0.000 0.262 127 E C -0.118 176.303 176.600 -0.299 0.000 1.243 127 E CA 0.492 56.779 56.400 -0.188 0.000 1.039 127 E CB 0.337 29.951 29.700 -0.144 0.000 0.983 127 E HN 0.453 nan 8.360 nan 0.000 0.479 128 N N 0.487 118.925 118.700 -0.436 0.000 3.111 128 N HA 0.018 4.758 4.740 0.000 0.000 0.200 128 N C -1.401 173.856 175.510 -0.422 0.000 1.464 128 N CA -0.096 52.633 53.050 -0.535 0.000 0.758 128 N CB 0.452 38.307 38.487 -1.053 0.000 1.548 128 N HN 0.112 nan 8.380 nan 0.000 0.595 129 K N 1.730 121.988 120.400 -0.236 0.000 2.258 129 K HA 0.237 4.557 4.320 0.000 0.000 0.284 129 K C -0.656 175.863 176.600 -0.136 0.000 1.051 129 K CA -0.028 56.159 56.287 -0.167 0.000 0.923 129 K CB 0.681 33.099 32.500 -0.137 0.000 1.046 129 K HN 0.366 nan 8.250 nan 0.000 0.474 130 E N 2.316 122.432 120.200 -0.140 0.000 2.263 130 E HA 0.261 4.611 4.350 0.000 0.000 0.264 130 E C -1.024 175.473 176.600 -0.171 0.000 0.923 130 E CA -0.976 55.336 56.400 -0.147 0.000 0.802 130 E CB 2.407 31.983 29.700 -0.205 0.000 1.228 130 E HN 0.264 nan 8.360 nan 0.000 0.417 131 V N 3.101 122.930 119.914 -0.141 0.000 2.383 131 V HA 0.156 4.276 4.120 0.000 0.000 0.275 131 V C 0.923 176.921 176.094 -0.160 0.000 1.036 131 V CA 0.033 62.252 62.300 -0.137 0.000 0.889 131 V CB 0.852 32.621 31.823 -0.090 0.000 0.985 131 V HN 0.608 nan 8.190 nan 0.000 0.459 132 I N 2.283 122.734 120.570 -0.198 0.000 4.288 132 I HA 0.789 4.959 4.170 0.000 0.000 0.331 132 I C 0.586 176.654 176.117 -0.082 0.000 1.322 132 I CA 0.133 61.314 61.300 -0.198 0.000 1.149 132 I CB 0.682 38.443 38.000 -0.399 0.000 1.112 132 I HN 0.483 nan 8.210 nan 0.000 0.403 133 A N 0.773 123.551 122.820 -0.070 0.000 2.480 133 A HA 0.718 5.038 4.320 0.000 0.000 0.289 133 A C -0.597 176.974 177.584 -0.023 0.000 1.044 133 A CA -0.336 51.684 52.037 -0.027 0.000 0.761 133 A CB 0.736 19.732 19.000 -0.007 0.000 1.289 133 A HN 0.146 nan 8.150 nan 0.000 0.401 134 T N 1.503 116.049 114.554 -0.013 0.000 2.807 134 T HA 0.725 5.075 4.350 0.000 0.000 0.279 134 T C -0.464 174.241 174.700 0.008 0.000 0.993 134 T CA -0.546 61.548 62.100 -0.010 0.000 0.970 134 T CB 1.430 70.287 68.868 -0.018 0.000 0.950 134 T HN 0.780 nan 8.240 nan 0.000 0.441 135 K N 2.483 122.901 120.400 0.030 0.000 2.571 135 K HA 0.310 4.630 4.320 0.000 0.000 0.252 135 K C -1.707 174.945 176.600 0.086 0.000 0.956 135 K CA -0.652 55.661 56.287 0.044 0.000 0.822 135 K CB 1.193 33.710 32.500 0.027 0.000 1.286 135 K HN 0.389 nan 8.250 nan 0.000 0.439 136 D N 2.534 122.972 120.400 0.062 0.000 2.425 136 D HA 0.167 4.807 4.640 0.000 0.000 0.247 136 D C -0.558 175.812 176.300 0.117 0.000 1.147 136 D CA 0.050 54.101 54.000 0.085 0.000 0.879 136 D CB 1.433 42.263 40.800 0.050 0.000 1.179 136 D HN 0.169 nan 8.370 nan 0.000 0.456 137 V N 2.708 122.745 119.914 0.204 0.000 2.483 137 V HA 0.209 4.329 4.120 0.000 0.000 0.297 137 V C 0.294 176.541 176.094 0.256 0.000 1.027 137 V CA -0.994 61.428 62.300 0.204 0.000 0.855 137 V CB 1.961 33.945 31.823 0.268 0.000 0.995 137 V HN 0.445 nan 8.190 nan 0.000 0.424 138 V N 3.124 123.092 119.914 0.090 0.000 3.003 138 V HA 0.880 5.001 4.120 0.000 0.000 0.305 138 V C 0.720 176.717 176.094 -0.161 0.000 1.078 138 V CA -0.112 62.211 62.300 0.039 0.000 1.083 138 V CB 1.201 33.026 31.823 0.004 0.000 1.039 138 V HN 1.123 nan 8.190 nan 0.000 0.481 139 A N 2.809 125.520 122.820 -0.183 0.000 2.406 139 A HA 0.579 4.899 4.320 0.000 0.000 0.243 139 A C 1.609 179.004 177.584 -0.316 0.000 1.082 139 A CA 0.367 52.135 52.037 -0.448 0.000 0.786 139 A CB -0.392 18.526 19.000 -0.137 0.000 1.029 139 A HN 2.803 nan 8.150 nan 0.000 0.495 140 G N -0.454 108.138 108.800 -0.347 0.000 2.220 140 G HA2 -0.249 3.711 3.960 0.000 0.000 0.269 140 G HA3 -0.249 3.711 3.960 0.000 0.000 0.269 140 G C 0.205 174.964 174.900 -0.234 0.000 0.977 140 G CA 0.875 45.836 45.100 -0.232 0.000 0.634 140 G HN 0.953 nan 8.290 nan 0.000 0.539 141 E N -0.643 119.401 120.200 -0.260 0.000 2.166 141 E HA 0.430 4.780 4.350 0.000 0.000 0.275 141 E C -0.544 175.939 176.600 -0.195 0.000 0.941 141 E CA -1.177 55.130 56.400 -0.154 0.000 0.784 141 E CB 0.676 30.334 29.700 -0.069 0.000 1.115 141 E HN 0.291 nan 8.360 nan 0.000 0.399 142 W N 2.532 123.835 121.300 0.006 0.000 2.368 142 W HA 0.137 4.797 4.660 0.000 0.000 0.316 142 W C -0.185 176.391 176.519 0.095 0.000 1.375 142 W CA 0.001 57.387 57.345 0.069 0.000 1.261 142 W CB 1.001 30.523 29.460 0.104 0.000 1.298 142 W HN 0.244 nan 8.180 nan 0.000 0.539 143 T N 3.316 118.038 114.554 0.281 0.000 2.937 143 T HA 0.122 4.472 4.350 0.000 0.000 0.297 143 T C -0.873 173.741 174.700 -0.143 0.000 0.991 143 T CA -0.899 61.228 62.100 0.044 0.000 0.990 143 T CB 1.446 70.268 68.868 -0.076 0.000 0.991 143 T HN 0.373 nan 8.240 nan 0.000 0.440 144 E N 3.653 123.627 120.200 -0.377 0.000 2.229 144 E HA 0.514 4.864 4.350 0.000 0.000 0.283 144 E C -0.899 175.487 176.600 -0.357 0.000 1.030 144 E CA -0.550 55.397 56.400 -0.755 0.000 0.836 144 E CB 0.774 29.852 29.700 -1.036 0.000 1.068 144 E HN 0.621 nan 8.360 nan 0.000 0.401 145 I N 3.131 123.533 120.570 -0.280 0.000 2.530 145 I HA 0.498 4.668 4.170 0.000 0.000 0.297 145 I C -1.257 174.816 176.117 -0.073 0.000 1.011 145 I CA -0.314 60.904 61.300 -0.136 0.000 1.107 145 I CB 1.763 39.699 38.000 -0.107 0.000 1.285 145 I HN 0.512 nan 8.210 nan 0.000 0.436 146 S N 5.132 120.822 115.700 -0.017 0.000 2.560 146 S HA 0.838 5.309 4.470 0.000 0.000 0.283 146 S C -1.655 172.987 174.600 0.070 0.000 1.141 146 S CA 0.041 58.263 58.200 0.037 0.000 0.902 146 S CB 1.345 64.544 63.200 -0.003 0.000 1.104 146 S HN 1.179 nan 8.310 nan 0.000 0.454 147 A N 3.867 126.769 122.820 0.137 0.000 2.594 147 A HA 0.690 5.010 4.320 0.000 0.000 0.296 147 A C -1.328 176.412 177.584 0.260 0.000 1.061 147 A CA -0.856 51.273 52.037 0.153 0.000 0.689 147 A CB 1.281 20.347 19.000 0.110 0.000 1.280 147 A HN 0.707 nan 8.150 nan 0.000 0.406 148 K N 0.425 120.958 120.400 0.223 0.000 2.270 148 K HA 0.445 4.766 4.320 0.000 0.000 0.276 148 K C -1.410 175.416 176.600 0.376 0.000 1.023 148 K CA 0.178 56.624 56.287 0.265 0.000 0.955 148 K CB 0.856 33.447 32.500 0.152 0.000 0.975 148 K HN 0.637 nan 8.250 nan 0.000 0.471 149 Y N 1.437 121.916 120.300 0.299 0.000 2.482 149 Y HA 0.221 4.771 4.550 0.000 0.000 0.334 149 Y C -1.502 174.554 175.900 0.261 0.000 1.091 149 Y CA -1.007 57.250 58.100 0.261 0.000 1.027 149 Y CB 1.493 40.098 38.460 0.243 0.000 1.306 149 Y HN 0.402 nan 8.280 nan 0.000 0.446 150 K N 5.188 125.138 120.400 -0.749 0.000 2.483 150 K HA 0.816 5.137 4.320 0.000 0.000 0.256 150 K C -1.022 175.052 176.600 -0.877 0.000 0.961 150 K CA -0.488 55.453 56.287 -0.576 0.000 0.873 150 K CB 1.001 33.326 32.500 -0.291 0.000 1.107 150 K HN 0.835 nan 8.250 nan 0.000 0.432 151 A N 5.260 127.744 122.820 -0.560 0.000 2.332 151 A HA 0.441 4.761 4.320 0.000 0.000 0.258 151 A C -2.276 175.135 177.584 -0.289 0.000 1.087 151 A CA -1.257 50.554 52.037 -0.376 0.000 0.802 151 A CB -0.133 18.739 19.000 -0.213 0.000 1.042 151 A HN 0.595 nan 8.150 nan 0.000 0.489 152 P HA 0.096 nan 4.420 nan 0.000 0.272 152 P C 0.260 177.471 177.300 -0.148 0.000 1.223 152 P CA -0.207 62.797 63.100 -0.160 0.000 0.784 152 P CB 0.620 32.269 31.700 -0.086 0.000 0.923 153 K N 0.547 120.896 120.400 -0.086 0.000 2.189 153 K HA -0.174 4.146 4.320 0.000 0.000 0.207 153 K C 1.619 178.190 176.600 -0.048 0.000 1.046 153 K CA 2.450 58.703 56.287 -0.057 0.000 0.928 153 K CB -0.755 31.723 32.500 -0.036 0.000 0.720 153 K HN 0.652 nan 8.250 nan 0.000 0.458 154 T N -1.847 112.679 114.554 -0.046 0.000 3.148 154 T HA 0.215 4.565 4.350 0.000 0.000 0.253 154 T C 0.588 175.270 174.700 -0.029 0.000 1.134 154 T CA 0.045 62.134 62.100 -0.019 0.000 1.051 154 T CB 0.088 68.964 68.868 0.014 0.000 0.959 154 T HN 0.127 nan 8.240 nan 0.000 0.525 155 A N 1.774 124.515 122.820 -0.132 0.000 2.401 155 A HA 0.638 4.958 4.320 0.000 0.000 0.259 155 A C 0.344 177.899 177.584 -0.049 0.000 1.103 155 A CA -0.488 51.418 52.037 -0.219 0.000 0.789 155 A CB 0.245 18.830 19.000 -0.691 0.000 1.035 155 A HN 0.986 nan 8.150 nan 0.000 0.491 156 V N 0.354 120.304 119.914 0.061 0.000 3.160 156 V HA 0.698 4.819 4.120 0.000 0.000 0.310 156 V C 0.386 176.532 176.094 0.087 0.000 1.181 156 V CA -0.587 61.745 62.300 0.053 0.000 1.047 156 V CB 1.666 33.508 31.823 0.032 0.000 1.068 156 V HN 1.078 nan 8.190 nan 0.000 0.441 157 N N 0.267 118.987 118.700 0.034 0.000 2.747 157 N HA -0.173 4.567 4.740 0.000 0.000 0.249 157 N C -0.114 175.444 175.510 0.080 0.000 1.107 157 N CA 0.973 54.037 53.050 0.024 0.000 0.707 157 N CB -0.922 37.575 38.487 0.015 0.000 1.054 157 N HN 0.826 nan 8.380 nan 0.000 0.555 158 I N 1.097 121.731 120.570 0.107 0.000 2.828 158 I HA -0.116 4.055 4.170 0.000 0.000 0.292 158 I C 0.698 176.889 176.117 0.124 0.000 1.206 158 I CA 0.967 62.364 61.300 0.161 0.000 1.420 158 I CB 0.214 38.313 38.000 0.165 0.000 1.368 158 I HN 0.024 nan 8.210 nan 0.000 0.556 159 T N 7.476 122.104 114.554 0.122 0.000 2.848 159 T HA 0.461 4.811 4.350 0.000 0.000 0.285 159 T C -0.572 174.165 174.700 0.061 0.000 0.995 159 T CA -0.528 61.619 62.100 0.078 0.000 0.970 159 T CB 1.771 70.675 68.868 0.060 0.000 0.976 159 T HN 0.226 nan 8.240 nan 0.000 0.441 160 L N 3.809 125.058 121.223 0.044 0.000 2.307 160 L HA 0.791 5.132 4.340 0.000 0.000 0.282 160 L C -0.124 176.812 176.870 0.109 0.000 1.051 160 L CA 0.092 54.974 54.840 0.071 0.000 0.804 160 L CB 1.062 43.247 42.059 0.210 0.000 1.197 160 L HN 0.813 nan 8.230 nan 0.000 0.431 161 S N 4.398 120.191 115.700 0.155 0.000 2.569 161 S HA 0.818 5.288 4.470 0.000 0.000 0.280 161 S C -0.768 173.944 174.600 0.187 0.000 1.111 161 S CA -0.799 57.541 58.200 0.233 0.000 0.887 161 S CB 1.373 64.656 63.200 0.140 0.000 1.095 161 S HN 0.474 nan 8.310 nan 0.000 0.476 162 I N 2.017 122.705 120.570 0.198 0.000 2.466 162 I HA 0.615 4.785 4.170 0.000 0.000 0.289 162 I C -0.180 175.987 176.117 0.084 0.000 1.026 162 I CA -0.322 61.020 61.300 0.070 0.000 1.078 162 I CB 2.456 40.415 38.000 -0.069 0.000 1.249 162 I HN 1.016 nan 8.210 nan 0.000 0.429 163 T N 0.252 114.761 114.554 -0.076 0.000 2.778 163 T HA 0.742 5.093 4.350 0.000 0.000 0.293 163 T C -0.337 174.088 174.700 -0.459 0.000 1.144 163 T CA -0.784 61.231 62.100 -0.141 0.000 1.010 163 T CB 2.021 70.852 68.868 -0.062 0.000 1.325 163 T HN 0.595 nan 8.240 nan 0.000 0.515 164 T N -2.273 112.005 114.554 -0.459 0.000 2.926 164 T HA 0.543 4.893 4.350 0.000 0.000 0.289 164 T C -0.669 173.848 174.700 -0.306 0.000 1.054 164 T CA -0.634 61.116 62.100 -0.584 0.000 1.015 164 T CB 1.422 69.861 68.868 -0.715 0.000 1.167 164 T HN 0.457 nan 8.240 nan 0.000 0.526 165 D N 0.981 121.216 120.400 -0.275 0.000 2.413 165 D HA 0.307 4.947 4.640 0.000 0.000 0.237 165 D C 0.578 176.787 176.300 -0.152 0.000 1.171 165 D CA 0.194 54.091 54.000 -0.172 0.000 0.839 165 D CB -0.020 40.698 40.800 -0.137 0.000 0.950 165 D HN 0.676 nan 8.370 nan 0.000 0.499 166 S N -2.406 113.192 115.700 -0.169 0.000 2.973 166 S HA 0.430 4.900 4.470 0.000 0.000 0.317 166 S C 0.435 174.980 174.600 -0.093 0.000 1.196 166 S CA -0.450 57.672 58.200 -0.130 0.000 0.894 166 S CB 1.209 64.312 63.200 -0.162 0.000 1.292 166 S HN -0.008 nan 8.310 nan 0.000 0.614 167 T N -1.775 112.739 114.554 -0.066 0.000 3.288 167 T HA 0.386 4.737 4.350 0.000 0.000 0.293 167 T C 0.089 174.783 174.700 -0.009 0.000 1.008 167 T CA -0.108 61.976 62.100 -0.027 0.000 0.929 167 T CB -0.077 68.779 68.868 -0.020 0.000 1.152 167 T HN 0.695 nan 8.240 nan 0.000 0.517 168 V N 2.694 122.590 119.914 -0.030 0.000 2.673 168 V HA 0.180 4.300 4.120 0.000 0.000 0.303 168 V C -0.178 175.975 176.094 0.098 0.000 1.046 168 V CA -0.051 62.250 62.300 0.001 0.000 1.126 168 V CB 0.169 31.938 31.823 -0.089 0.000 0.934 168 V HN 0.517 nan 8.190 nan 0.000 0.487 169 D N 6.102 126.545 120.400 0.071 0.000 2.423 169 D HA 0.331 4.972 4.640 0.000 0.000 0.238 169 D C -0.342 176.074 176.300 0.194 0.000 1.142 169 D CA 0.850 54.872 54.000 0.037 0.000 0.884 169 D CB 0.453 41.261 40.800 0.013 0.000 1.199 169 D HN 0.509 nan 8.370 nan 0.000 0.438 170 F N -1.447 118.572 119.950 0.114 0.000 2.711 170 F HA 0.666 5.194 4.527 0.000 0.000 0.313 170 F C -1.358 174.533 175.800 0.151 0.000 1.141 170 F CA -1.247 56.872 58.000 0.199 0.000 0.941 170 F CB 0.964 40.223 39.000 0.431 0.000 1.349 170 F HN 0.107 nan 8.300 nan 0.000 0.464 171 I N 1.975 122.758 120.570 0.355 0.000 2.608 171 I HA 0.624 4.794 4.170 0.000 0.000 0.295 171 I C -1.108 175.283 176.117 0.458 0.000 1.049 171 I CA -0.879 60.537 61.300 0.193 0.000 1.063 171 I CB 2.152 40.173 38.000 0.035 0.000 1.248 171 I HN 0.771 nan 8.210 nan 0.000 0.424 172 F N 2.227 122.263 119.950 0.143 0.000 2.675 172 F HA 0.869 5.396 4.527 0.000 0.000 0.324 172 F C -1.199 174.650 175.800 0.083 0.000 1.106 172 F CA -0.646 57.485 58.000 0.217 0.000 0.970 172 F CB 1.814 40.886 39.000 0.119 0.000 1.385 172 F HN 0.304 nan 8.300 nan 0.000 0.489 173 D N -0.861 119.642 120.400 0.172 0.000 2.710 173 D HA 0.162 4.803 4.640 0.000 0.000 0.276 173 D C -1.706 174.730 176.300 0.226 0.000 1.267 173 D CA -0.075 53.965 54.000 0.068 0.000 0.772 173 D CB 1.846 42.535 40.800 -0.187 0.000 1.299 173 D HN 0.762 nan 8.370 nan 0.000 0.421 174 D N 0.502 120.970 120.400 0.113 0.000 2.735 174 D HA -0.116 4.525 4.640 0.000 0.000 0.235 174 D C -0.174 176.296 176.300 0.283 0.000 1.175 174 D CA 0.530 54.593 54.000 0.106 0.000 0.683 174 D CB -0.912 39.894 40.800 0.010 0.000 1.008 174 D HN 0.086 nan 8.370 nan 0.000 0.416 175 V N 1.133 121.198 119.914 0.252 0.000 2.521 175 V HA 0.222 4.342 4.120 0.000 0.000 0.286 175 V C 1.021 177.286 176.094 0.285 0.000 1.034 175 V CA 0.458 62.952 62.300 0.323 0.000 1.045 175 V CB 1.583 33.669 31.823 0.438 0.000 0.974 175 V HN 0.207 nan 8.190 nan 0.000 0.480 176 T N 6.582 121.292 114.554 0.261 0.000 2.879 176 T HA 0.653 5.003 4.350 0.000 0.000 0.290 176 T C -0.498 174.259 174.700 0.096 0.000 0.993 176 T CA -0.268 61.933 62.100 0.168 0.000 0.975 176 T CB 1.151 70.096 68.868 0.128 0.000 0.981 176 T HN 0.425 nan 8.240 nan 0.000 0.439 177 I N 3.445 124.018 120.570 0.006 0.000 2.466 177 I HA 0.518 4.688 4.170 0.000 0.000 0.289 177 I C 0.040 176.118 176.117 -0.066 0.000 1.026 177 I CA -0.882 60.357 61.300 -0.101 0.000 1.078 177 I CB 2.130 39.988 38.000 -0.236 0.000 1.249 177 I HN 0.649 nan 8.210 nan 0.000 0.429 178 T N 2.908 117.459 114.554 -0.005 0.000 2.907 178 T HA 0.833 5.183 4.350 0.000 0.000 0.292 178 T C -0.501 174.272 174.700 0.121 0.000 1.043 178 T CA -1.051 61.065 62.100 0.027 0.000 1.003 178 T CB 2.610 71.481 68.868 0.004 0.000 1.084 178 T HN 0.841 nan 8.240 nan 0.000 0.483 179 R N 0.092 120.659 120.500 0.112 0.000 2.855 179 R HA 0.660 5.000 4.340 0.000 0.000 0.266 179 R C -0.884 175.464 176.300 0.081 0.000 1.034 179 R CA -1.323 54.796 56.100 0.032 0.000 0.944 179 R CB 1.388 31.659 30.300 -0.048 0.000 1.219 179 R HN 0.754 nan 8.270 nan 0.000 0.474 180 K N 0.719 121.128 120.400 0.016 0.000 2.168 180 K HA 0.563 4.883 4.320 0.000 0.000 0.258 180 K C 0.164 176.788 176.600 0.040 0.000 1.010 180 K CA -0.095 56.209 56.287 0.028 0.000 0.929 180 K CB 0.739 33.230 32.500 -0.015 0.000 0.998 180 K HN 0.961 nan 8.250 nan 0.000 0.479 187 T N -0.925 113.647 114.554 0.029 0.000 2.593 187 T HA 0.114 4.464 4.350 0.000 0.000 0.196 187 T C -1.832 172.898 174.700 0.050 0.000 2.236 187 T CA 0.257 62.380 62.100 0.040 0.000 1.002 187 T CB -0.408 68.479 68.868 0.032 0.000 2.452 187 T HN 1.438 nan 8.240 nan 0.000 0.324 188 V N 1.646 121.599 119.914 0.065 0.000 3.699 188 V HA -0.103 4.017 4.120 0.000 0.000 0.464 188 V C -0.501 175.652 176.094 0.098 0.000 0.681 188 V CA 1.061 63.404 62.300 0.072 0.000 1.940 188 V CB -1.020 30.822 31.823 0.033 0.000 2.368 188 V HN 1.439 nan 8.190 nan 0.000 0.496 189 Y N 6.374 126.687 120.300 0.021 0.000 2.425 189 Y HA 0.551 5.101 4.550 0.000 0.000 0.331 189 Y C 0.545 176.469 175.900 0.041 0.000 1.157 189 Y CA 0.243 58.360 58.100 0.029 0.000 1.372 189 Y CB 1.257 39.735 38.460 0.031 0.000 1.253 189 Y HN 1.185 nan 8.280 nan 0.000 0.536 190 A N 6.399 128.759 122.820 -0.766 0.000 2.322 190 A HA 0.716 5.036 4.320 0.000 0.000 0.327 190 A C -0.253 176.891 177.584 -0.734 0.000 1.394 190 A CA -0.293 51.430 52.037 -0.523 0.000 0.921 190 A CB -0.590 18.241 19.000 -0.282 0.000 1.153 190 A HN 1.046 nan 8.150 nan 0.000 0.523 191 A N 3.728 126.389 122.820 -0.265 0.000 2.462 191 A HA 0.426 4.747 4.320 0.000 0.000 0.243 191 A C 0.396 178.076 177.584 0.160 0.000 1.076 191 A CA -0.330 51.780 52.037 0.120 0.000 0.773 191 A CB 0.020 19.296 19.000 0.460 0.000 1.010 191 A HN 0.833 nan 8.150 nan 0.000 0.493 192 N N 0.538 119.297 118.700 0.099 0.000 2.476 192 N HA 0.405 5.145 4.740 0.000 0.000 0.275 192 N C 0.038 175.470 175.510 -0.129 0.000 1.190 192 N CA 0.157 53.239 53.050 0.053 0.000 0.977 192 N CB 1.407 39.904 38.487 0.018 0.000 1.200 192 N HN 0.699 nan 8.380 nan 0.000 0.515 193 A N 0.867 123.616 122.820 -0.119 0.000 3.063 193 A HA 0.341 4.662 4.320 0.000 0.000 0.263 193 A C 0.220 177.669 177.584 -0.224 0.000 1.736 193 A CA -0.386 51.428 52.037 -0.373 0.000 1.408 193 A CB -1.106 17.894 19.000 0.000 0.000 1.108 193 A HN 0.416 nan 8.150 nan 0.000 0.621 194 V N -1.380 118.364 119.914 -0.283 0.000 2.962 194 V HA 0.518 4.638 4.120 0.000 0.000 0.313 194 V C 1.031 177.024 176.094 -0.169 0.000 1.099 194 V CA -0.826 61.404 62.300 -0.116 0.000 0.971 194 V CB 1.233 33.009 31.823 -0.080 0.000 1.028 194 V HN 0.419 nan 8.190 nan 0.000 0.430 195 L N 1.926 123.106 121.223 -0.071 0.000 1.990 195 L HA -0.173 4.167 4.340 0.000 0.000 0.213 195 L C 2.789 179.703 176.870 0.073 0.000 1.072 195 L CA 2.630 57.475 54.840 0.008 0.000 0.755 195 L CB -0.553 41.486 42.059 -0.033 0.000 0.889 195 L HN 1.001 nan 8.230 nan 0.000 0.432 196 K N -0.629 119.772 120.400 0.002 0.000 2.097 196 K HA -0.090 4.230 4.320 0.000 0.000 0.206 196 K C 0.464 177.075 176.600 0.019 0.000 1.049 196 K CA 1.026 57.345 56.287 0.053 0.000 0.933 196 K CB -0.397 32.122 32.500 0.031 0.000 0.717 196 K HN 0.199 nan 8.250 nan 0.000 0.442 200 A N 0.516 123.384 122.820 0.080 0.000 2.032 200 A HA -0.199 4.122 4.320 0.000 0.000 0.221 200 A C 1.706 179.309 177.584 0.032 0.000 1.165 200 A CA 2.155 54.227 52.037 0.058 0.000 0.645 200 A CB -0.311 18.710 19.000 0.034 0.000 0.807 200 A HN 0.428 nan 8.150 nan 0.000 0.453 201 N N -2.032 116.687 118.700 0.032 0.000 2.322 201 N HA 0.119 4.859 4.740 0.000 0.000 0.194 201 N C 0.376 175.621 175.510 -0.441 0.000 1.126 201 N CA 0.559 53.517 53.050 -0.154 0.000 0.845 201 N CB 0.024 38.406 38.487 -0.176 0.000 0.976 201 N HN 0.699 nan 8.380 nan 0.000 0.475 202 Y N -0.460 119.756 120.300 -0.140 0.000 2.697 202 Y HA 0.240 4.790 4.550 0.000 0.000 0.268 202 Y C 0.068 175.924 175.900 -0.073 0.000 1.092 202 Y CA -0.255 57.700 58.100 -0.242 0.000 1.304 202 Y CB 0.509 38.578 38.460 -0.651 0.000 1.446 202 Y HN -0.120 nan 8.280 nan 0.000 0.491 203 F N -2.343 117.807 119.950 0.333 0.000 2.744 203 F HA 0.509 5.037 4.527 0.000 0.000 0.311 203 F C -0.873 175.029 175.800 0.171 0.000 1.144 203 F CA -2.180 55.943 58.000 0.205 0.000 0.938 203 F CB 0.643 39.749 39.000 0.178 0.000 1.292 203 F HN -0.377 nan 8.300 nan 0.000 0.444 204 R N 0.791 121.505 120.500 0.357 0.000 2.734 204 R HA 0.582 4.922 4.340 0.000 0.000 0.266 204 R C -1.188 175.333 176.300 0.369 0.000 1.044 204 R CA -0.487 55.757 56.100 0.240 0.000 1.128 204 R CB 0.994 31.315 30.300 0.035 0.000 1.010 204 R HN 0.533 nan 8.270 nan 0.000 0.461 205 V N 1.741 121.856 119.914 0.335 0.000 2.407 205 V HA 0.456 4.576 4.120 0.000 0.000 0.291 205 V C 0.456 176.856 176.094 0.510 0.000 1.018 205 V CA -0.671 61.872 62.300 0.404 0.000 0.842 205 V CB 1.693 33.758 31.823 0.405 0.000 0.996 205 V HN 0.964 nan 8.190 nan 0.000 0.426 206 G N 2.262 111.311 108.800 0.415 0.000 2.511 206 G HA2 0.718 4.679 3.960 0.000 0.000 0.318 206 G HA3 0.718 4.679 3.960 0.000 0.000 0.318 206 G C -0.589 174.228 174.900 -0.138 0.000 1.210 206 G CA -0.270 44.962 45.100 0.220 0.000 0.969 206 G HN 0.696 nan 8.290 nan 0.000 0.484 207 S N -1.634 113.778 115.700 -0.479 0.000 3.132 207 S HA 0.794 5.264 4.470 0.000 0.000 0.322 207 S C -1.288 173.086 174.600 -0.375 0.000 1.124 207 S CA -0.397 57.426 58.200 -0.629 0.000 0.906 207 S CB 1.482 63.895 63.200 -1.311 0.000 1.349 207 S HN 0.695 nan 8.310 nan 0.000 0.686 208 V N 1.398 121.062 119.914 -0.416 0.000 2.841 208 V HA 0.638 4.758 4.120 0.000 0.000 0.310 208 V C -1.112 174.777 176.094 -0.341 0.000 1.090 208 V CA -0.539 61.484 62.300 -0.462 0.000 0.930 208 V CB 1.693 33.006 31.823 -0.850 0.000 1.014 208 V HN 0.736 nan 8.190 nan 0.000 0.425 209 L N 3.688 124.743 121.223 -0.280 0.000 2.371 209 L HA 0.710 5.051 4.340 0.000 0.000 0.262 209 L C -0.786 175.955 176.870 -0.216 0.000 1.006 209 L CA -0.514 54.203 54.840 -0.204 0.000 0.818 209 L CB 2.609 44.599 42.059 -0.115 0.000 1.354 209 L HN 0.950 nan 8.230 nan 0.000 0.415 210 N N -2.161 116.423 118.700 -0.194 0.000 2.902 210 N HA 0.235 4.975 4.740 0.000 0.000 0.268 210 N C 0.128 175.541 175.510 -0.162 0.000 1.450 210 N CA -0.264 52.690 53.050 -0.159 0.000 0.819 210 N CB 1.042 39.446 38.487 -0.139 0.000 1.540 210 N HN 0.387 nan 8.380 nan 0.000 0.545 211 S N -2.246 113.382 115.700 -0.119 0.000 2.447 211 S HA 0.022 4.492 4.470 0.000 0.000 0.233 211 S C 1.560 176.079 174.600 -0.136 0.000 1.006 211 S CA 0.978 59.105 58.200 -0.122 0.000 0.957 211 S CB -1.074 62.087 63.200 -0.064 0.000 0.773 211 S HN 0.766 nan 8.310 nan 0.000 0.507 212 G N 1.824 110.555 108.800 -0.115 0.000 2.441 212 G HA2 -0.032 3.928 3.960 0.000 0.000 0.212 212 G HA3 -0.032 3.928 3.960 0.000 0.000 0.212 212 G C 1.642 176.454 174.900 -0.147 0.000 1.164 212 G CA 0.980 46.015 45.100 -0.107 0.000 0.811 212 G HN 0.672 nan 8.290 nan 0.000 0.535 213 T N -1.276 113.185 114.554 -0.156 0.000 2.995 213 T HA 0.003 4.353 4.350 0.000 0.000 0.269 213 T C 1.923 176.468 174.700 -0.258 0.000 1.091 213 T CA 0.760 62.773 62.100 -0.145 0.000 1.128 213 T CB -0.077 68.724 68.868 -0.112 0.000 0.891 213 T HN -0.010 nan 8.240 nan 0.000 0.492 214 V N 2.481 122.107 119.914 -0.480 0.000 3.593 214 V HA 0.123 4.243 4.120 0.000 0.000 0.275 214 V C 0.572 175.913 176.094 -1.256 0.000 1.237 214 V CA 0.714 62.325 62.300 -1.148 0.000 1.194 214 V CB -1.203 30.085 31.823 -0.892 0.000 0.949 214 V HN 0.525 nan 8.190 nan 0.000 0.467 215 N N 0.478 118.838 118.700 -0.566 0.000 2.143 215 N HA 0.107 4.847 4.740 0.000 0.000 0.229 215 N C 0.053 175.514 175.510 -0.082 0.000 1.294 215 N CA -0.049 52.814 53.050 -0.312 0.000 0.883 215 N CB 0.330 38.703 38.487 -0.191 0.000 1.148 215 N HN 0.365 nan 8.380 nan 0.000 0.511 216 N N 1.135 119.837 118.700 0.004 0.000 2.485 216 N HA 0.177 4.917 4.740 0.000 0.000 0.243 216 N C 0.594 176.170 175.510 0.109 0.000 0.987 216 N CA 0.064 53.144 53.050 0.050 0.000 0.940 216 N CB 1.185 39.683 38.487 0.018 0.000 1.122 216 N HN -0.203 nan 8.380 nan 0.000 0.509 217 S N 1.948 117.683 115.700 0.058 0.000 2.392 217 S HA -0.153 4.317 4.470 0.000 0.000 0.232 217 S C 1.633 176.195 174.600 -0.063 0.000 1.041 217 S CA 1.785 59.981 58.200 -0.007 0.000 1.026 217 S CB 0.050 63.255 63.200 0.007 0.000 0.845 217 S HN 0.730 nan 8.310 nan 0.000 0.465 218 S N 1.262 116.939 115.700 -0.037 0.000 2.406 218 S HA 0.104 4.574 4.470 0.000 0.000 0.228 218 S C 1.745 176.293 174.600 -0.087 0.000 1.020 218 S CA 0.679 58.844 58.200 -0.059 0.000 0.965 218 S CB -0.332 62.843 63.200 -0.041 0.000 0.798 218 S HN 0.426 nan 8.310 nan 0.000 0.488 219 I N 1.715 122.249 120.570 -0.060 0.000 2.315 219 I HA -0.172 3.998 4.170 0.000 0.000 0.248 219 I C 2.559 178.594 176.117 -0.137 0.000 1.117 219 I CA 1.084 62.346 61.300 -0.063 0.000 1.404 219 I CB -0.205 37.794 38.000 -0.002 0.000 1.071 219 I HN 0.245 nan 8.210 nan 0.000 0.419 220 K N 1.391 121.622 120.400 -0.281 0.000 2.044 220 K HA -0.243 4.077 4.320 0.000 0.000 0.210 220 K C 2.180 178.612 176.600 -0.280 0.000 1.049 220 K CA 1.806 57.697 56.287 -0.659 0.000 0.927 220 K CB -0.169 31.682 32.500 -1.083 0.000 0.713 220 K HN 0.297 nan 8.250 nan 0.000 0.443 221 A N 1.108 123.817 122.820 -0.185 0.000 1.902 221 A HA -0.150 4.170 4.320 0.000 0.000 0.217 221 A C 2.068 179.592 177.584 -0.100 0.000 1.181 221 A CA 1.411 53.384 52.037 -0.108 0.000 0.623 221 A CB -0.658 18.289 19.000 -0.087 0.000 0.818 221 A HN 0.404 nan 8.150 nan 0.000 0.443 222 L N 0.180 121.321 121.223 -0.136 0.000 1.971 222 L HA -0.202 4.138 4.340 0.000 0.000 0.215 222 L C 2.226 179.075 176.870 -0.035 0.000 1.072 222 L CA 1.961 56.692 54.840 -0.182 0.000 0.758 222 L CB -0.382 41.514 42.059 -0.272 0.000 0.889 222 L HN 0.383 nan 8.230 nan 0.000 0.433 223 I N -0.672 119.948 120.570 0.084 0.000 2.163 223 I HA -0.320 3.850 4.170 0.000 0.000 0.243 223 I C 2.619 178.856 176.117 0.199 0.000 1.085 223 I CA 1.584 63.048 61.300 0.273 0.000 1.347 223 I CB -1.376 36.775 38.000 0.252 0.000 1.044 223 I HN 0.339 nan 8.210 nan 0.000 0.408 224 L N 0.097 121.393 121.223 0.123 0.000 2.046 224 L HA -0.203 4.137 4.340 0.000 0.000 0.208 224 L C 2.858 179.744 176.870 0.026 0.000 1.077 224 L CA 1.371 56.259 54.840 0.080 0.000 0.747 224 L CB -0.549 41.546 42.059 0.061 0.000 0.896 224 L HN 0.227 nan 8.230 nan 0.000 0.432 225 R N -0.307 120.184 120.500 -0.015 0.000 2.090 225 R HA -0.118 4.222 4.340 0.000 0.000 0.228 225 R C 1.912 178.162 176.300 -0.084 0.000 1.110 225 R CA 1.244 57.316 56.100 -0.047 0.000 0.973 225 R CB 0.217 30.469 30.300 -0.079 0.000 0.869 225 R HN 0.324 nan 8.270 nan 0.000 0.440 226 E N -1.122 118.983 120.200 -0.158 0.000 2.330 226 E HA 0.088 4.438 4.350 0.000 0.000 0.200 226 E C -0.317 176.015 176.600 -0.447 0.000 0.922 226 E CA 0.276 56.453 56.400 -0.372 0.000 0.935 226 E CB 0.453 29.738 29.700 -0.690 0.000 0.917 226 E HN 0.082 nan 8.360 nan 0.000 0.491 227 F N 2.179 122.173 119.950 0.072 0.000 2.492 227 F HA 0.249 4.776 4.527 0.000 0.000 0.327 227 F C 0.958 176.791 175.800 0.055 0.000 1.079 227 F CA -0.980 57.072 58.000 0.088 0.000 0.967 227 F CB 1.088 40.143 39.000 0.092 0.000 1.169 227 F HN -0.142 nan 8.300 nan 0.000 0.472 228 N N -0.428 118.423 118.700 0.251 0.000 2.241 228 N HA 0.162 4.902 4.740 0.000 0.000 0.238 228 N C -0.711 174.833 175.510 0.056 0.000 1.244 228 N CA -0.132 52.980 53.050 0.104 0.000 0.880 228 N CB 1.076 39.582 38.487 0.032 0.000 1.179 228 N HN 0.309 nan 8.380 nan 0.000 0.513 229 S N 0.222 116.007 115.700 0.141 0.000 2.540 229 S HA 0.716 5.186 4.470 0.000 0.000 0.275 229 S C -1.841 172.830 174.600 0.118 0.000 1.123 229 S CA -0.646 57.631 58.200 0.127 0.000 0.907 229 S CB 0.860 64.168 63.200 0.179 0.000 1.081 229 S HN 0.083 nan 8.310 nan 0.000 0.476 230 I N 3.184 123.816 120.570 0.104 0.000 2.619 230 I HA 0.427 4.598 4.170 0.000 0.000 0.292 230 I C -0.260 175.857 176.117 0.001 0.000 1.100 230 I CA -0.300 61.014 61.300 0.024 0.000 1.043 230 I CB 2.045 40.083 38.000 0.063 0.000 1.239 230 I HN 0.624 nan 8.210 nan 0.000 0.420 231 T N 4.073 118.576 114.554 -0.084 0.000 2.856 231 T HA 0.384 4.734 4.350 0.000 0.000 0.283 231 T C -0.265 174.328 174.700 -0.178 0.000 1.008 231 T CA -0.319 61.718 62.100 -0.106 0.000 0.997 231 T CB 1.379 70.206 68.868 -0.069 0.000 0.992 231 T HN 0.554 nan 8.240 nan 0.000 0.454 232 C N 2.481 121.711 119.300 -0.116 0.000 2.585 232 C HA 0.201 4.661 4.460 0.000 0.000 0.406 232 C C 2.188 177.096 174.990 -0.137 0.000 1.312 232 C CA -0.479 58.464 59.018 -0.124 0.000 1.924 232 C CB -0.397 27.310 27.740 -0.055 0.000 2.578 232 C HN 1.084 nan 8.230 nan 0.000 0.580 233 E N 1.779 121.829 120.200 -0.251 0.000 2.072 233 E HA -0.149 4.201 4.350 0.000 0.000 0.191 233 E C 1.304 177.934 176.600 0.051 0.000 0.985 233 E CA 1.332 57.570 56.400 -0.271 0.000 0.801 233 E CB 0.191 29.680 29.700 -0.352 0.000 0.750 233 E HN 0.720 nan 8.360 nan 0.000 0.452 234 N N -0.789 117.936 118.700 0.041 0.000 2.075 234 N HA 0.047 4.788 4.740 0.000 0.000 0.226 234 N C -0.336 175.226 175.510 0.086 0.000 1.343 234 N CA 0.065 53.180 53.050 0.109 0.000 0.881 234 N CB 0.789 39.333 38.487 0.096 0.000 1.100 234 N HN -0.016 nan 8.380 nan 0.000 0.495 238 P HA -0.204 nan 4.420 nan 0.000 0.216 238 P C 0.426 177.635 177.300 -0.152 0.000 1.150 238 P CA 1.589 64.606 63.100 -0.138 0.000 0.837 238 P CB 0.103 31.625 31.700 -0.296 0.000 0.786 239 D N -0.993 119.370 120.400 -0.061 0.000 2.347 239 D HA -0.020 4.620 4.640 0.000 0.000 0.215 239 D C 1.491 177.808 176.300 0.029 0.000 0.976 239 D CA 0.737 54.709 54.000 -0.046 0.000 0.884 239 D CB -0.926 39.864 40.800 -0.018 0.000 0.915 239 D HN 0.096 nan 8.370 nan 0.000 0.526 240 A N 0.062 122.912 122.820 0.051 0.000 2.178 240 A HA 0.137 4.457 4.320 0.000 0.000 0.211 240 A C 2.007 179.642 177.584 0.086 0.000 1.157 240 A CA 1.270 53.351 52.037 0.073 0.000 0.780 240 A CB -0.274 18.771 19.000 0.076 0.000 0.828 240 A HN 0.383 nan 8.150 nan 0.000 0.476 241 T N -3.223 111.383 114.554 0.087 0.000 2.987 241 T HA 0.382 4.732 4.350 0.000 0.000 0.248 241 T C 0.512 175.294 174.700 0.137 0.000 0.997 241 T CA -0.294 61.883 62.100 0.129 0.000 1.013 241 T CB -0.441 68.542 68.868 0.191 0.000 1.077 241 T HN 0.109 nan 8.240 nan 0.000 0.483 242 L N 2.797 124.048 121.223 0.047 0.000 2.453 242 L HA 0.393 4.733 4.340 0.000 0.000 0.272 242 L C -0.556 176.460 176.870 0.243 0.000 1.182 242 L CA -0.511 54.366 54.840 0.063 0.000 0.858 242 L CB 0.934 42.847 42.059 -0.242 0.000 1.120 242 L HN 0.064 nan 8.230 nan 0.000 0.474 243 V N 4.003 124.061 119.914 0.241 0.000 2.357 243 V HA 0.106 4.226 4.120 0.000 0.000 0.284 243 V C 0.725 176.805 176.094 -0.022 0.000 1.018 243 V CA -0.357 62.024 62.300 0.135 0.000 0.841 243 V CB 1.313 33.172 31.823 0.059 0.000 0.991 243 V HN 0.860 nan 8.190 nan 0.000 0.437 244 Q N 2.836 122.435 119.800 -0.335 0.000 2.020 244 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 244 Q C 1.433 177.067 176.000 -0.609 0.000 0.982 244 Q CA 1.525 56.681 55.803 -1.077 0.000 0.838 244 Q CB 0.054 28.000 28.738 -1.320 0.000 0.899 244 Q HN 0.753 nan 8.270 nan 0.000 0.423 245 S N -0.934 114.538 115.700 -0.381 0.000 2.546 245 S HA 0.243 4.714 4.470 0.000 0.000 0.290 245 S C 0.783 175.236 174.600 -0.246 0.000 1.262 245 S CA 0.729 58.764 58.200 -0.275 0.000 1.083 245 S CB 0.060 63.154 63.200 -0.176 0.000 0.859 245 S HN 0.703 nan 8.310 nan 0.000 0.495 246 G N 3.725 112.366 108.800 -0.266 0.000 2.253 246 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 246 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 246 G C 0.357 175.075 174.900 -0.303 0.000 0.998 246 G CA 0.221 45.180 45.100 -0.236 0.000 0.621 246 G HN 0.978 nan 8.290 nan 0.000 0.524 247 S N 1.317 116.764 115.700 -0.421 0.000 2.558 247 S HA 0.503 4.973 4.470 0.000 0.000 0.288 247 S C 0.753 174.897 174.600 -0.760 0.000 1.318 247 S CA 0.948 58.851 58.200 -0.495 0.000 1.056 247 S CB 1.057 63.991 63.200 -0.444 0.000 0.853 247 S HN 1.419 nan 8.310 nan 0.000 0.505 248 T N 0.211 114.535 114.554 -0.383 0.000 2.864 248 T HA 0.424 4.774 4.350 0.000 0.000 0.289 248 T C 0.767 175.577 174.700 0.183 0.000 1.082 248 T CA -0.999 60.999 62.100 -0.169 0.000 1.009 248 T CB 0.795 69.635 68.868 -0.048 0.000 1.234 248 T HN 0.296 nan 8.240 nan 0.000 0.526 249 N N 0.826 119.733 118.700 0.345 0.000 2.223 249 N HA -0.047 4.693 4.740 0.000 0.000 0.185 249 N C 1.746 177.359 175.510 0.172 0.000 1.016 249 N CA 1.943 55.171 53.050 0.297 0.000 0.863 249 N CB -0.446 38.149 38.487 0.180 0.000 0.983 249 N HN 0.911 nan 8.380 nan 0.000 0.429 250 T N -4.061 110.561 114.554 0.113 0.000 3.054 250 T HA 0.215 4.566 4.350 0.000 0.000 0.255 250 T C 0.184 174.913 174.700 0.048 0.000 1.035 250 T CA -0.435 61.707 62.100 0.071 0.000 0.941 250 T CB 0.091 68.989 68.868 0.051 0.000 1.026 250 T HN -0.111 nan 8.240 nan 0.000 0.533 251 N N 1.392 120.121 118.700 0.048 0.000 2.640 251 N HA 0.293 5.033 4.740 0.000 0.000 0.262 251 N C -1.398 174.131 175.510 0.031 0.000 1.174 251 N CA -0.688 52.375 53.050 0.020 0.000 0.791 251 N CB 0.606 39.082 38.487 -0.018 0.000 1.279 251 N HN 0.147 nan 8.380 nan 0.000 0.535 252 I N 2.799 123.432 120.570 0.105 0.000 2.396 252 I HA 0.219 4.389 4.170 0.000 0.000 0.289 252 I C 0.960 177.146 176.117 0.116 0.000 1.056 252 I CA -0.250 61.151 61.300 0.168 0.000 1.365 252 I CB 0.357 38.563 38.000 0.342 0.000 1.407 252 I HN 0.229 nan 8.210 nan 0.000 0.509 253 R N 5.102 125.642 120.500 0.067 0.000 2.389 253 R HA 0.420 4.761 4.340 0.000 0.000 0.295 253 R C -0.249 176.118 176.300 0.111 0.000 1.075 253 R CA -0.262 55.868 56.100 0.051 0.000 1.005 253 R CB 1.109 31.405 30.300 -0.007 0.000 0.987 253 R HN 0.565 nan 8.270 nan 0.000 0.452 254 V N -1.199 118.774 119.914 0.099 0.000 3.074 254 V HA 0.793 4.913 4.120 0.000 0.000 0.314 254 V C -0.583 175.569 176.094 0.096 0.000 1.117 254 V CA -0.759 61.615 62.300 0.124 0.000 1.014 254 V CB 2.220 34.108 31.823 0.107 0.000 1.057 254 V HN 0.675 nan 8.190 nan 0.000 0.438 255 S N 1.060 116.822 115.700 0.104 0.000 2.572 255 S HA 0.613 5.083 4.470 0.000 0.000 0.274 255 S C -0.316 174.342 174.600 0.097 0.000 1.150 255 S CA -0.695 57.566 58.200 0.103 0.000 0.944 255 S CB 1.572 64.841 63.200 0.115 0.000 1.071 255 S HN 0.845 nan 8.310 nan 0.000 0.479 256 L N 4.147 125.427 121.223 0.095 0.000 2.685 256 L HA 0.270 4.610 4.340 0.000 0.000 0.233 256 L C 1.217 178.147 176.870 0.101 0.000 1.173 256 L CA -0.223 54.672 54.840 0.093 0.000 0.961 256 L CB -0.407 41.719 42.059 0.111 0.000 1.217 256 L HN 0.543 nan 8.230 nan 0.000 0.478 257 N N 0.783 119.550 118.700 0.113 0.000 2.166 257 N HA -0.123 4.618 4.740 0.000 0.000 0.186 257 N C 1.865 177.440 175.510 0.108 0.000 1.019 257 N CA 1.061 54.181 53.050 0.118 0.000 0.856 257 N CB -0.028 38.565 38.487 0.178 0.000 0.993 257 N HN 0.241 nan 8.380 nan 0.000 0.426 258 R N 0.417 120.975 120.500 0.097 0.000 2.115 258 R HA 0.124 4.464 4.340 0.000 0.000 0.226 258 R C 1.658 177.977 176.300 0.032 0.000 1.100 258 R CA 0.906 57.049 56.100 0.072 0.000 0.980 258 R CB -0.396 29.943 30.300 0.065 0.000 0.875 258 R HN 0.203 nan 8.270 nan 0.000 0.445 259 A N 0.835 123.671 122.820 0.026 0.000 2.208 259 A HA 0.195 4.515 4.320 0.000 0.000 0.209 259 A C 2.210 179.769 177.584 -0.042 0.000 1.161 259 A CA 0.903 52.932 52.037 -0.013 0.000 0.782 259 A CB -0.152 18.839 19.000 -0.014 0.000 0.816 259 A HN 0.279 nan 8.150 nan 0.000 0.477 260 A N 0.788 123.607 122.820 -0.001 0.000 1.908 260 A HA -0.153 4.168 4.320 0.000 0.000 0.218 260 A C 2.487 180.057 177.584 -0.022 0.000 1.181 260 A CA 2.279 54.322 52.037 0.009 0.000 0.627 260 A CB -0.927 18.144 19.000 0.118 0.000 0.818 260 A HN 1.016 nan 8.150 nan 0.000 0.445 261 S N -0.548 115.144 115.700 -0.015 0.000 2.453 261 S HA -0.000 4.470 4.470 0.000 0.000 0.231 261 S C 1.764 176.373 174.600 0.015 0.000 1.005 261 S CA 1.196 59.398 58.200 0.003 0.000 0.949 261 S CB -0.570 62.593 63.200 -0.061 0.000 0.774 261 S HN 0.484 nan 8.310 nan 0.000 0.510 262 I N 1.015 121.563 120.570 -0.037 0.000 2.339 262 I HA -0.004 4.166 4.170 0.000 0.000 0.245 262 I C 2.305 178.450 176.117 0.046 0.000 1.096 262 I CA 0.740 62.059 61.300 0.031 0.000 1.408 262 I CB -0.278 37.703 38.000 -0.033 0.000 1.092 262 I HN 0.246 nan 8.210 nan 0.000 0.423 263 L N 0.658 121.795 121.223 -0.144 0.000 2.083 263 L HA -0.228 4.112 4.340 0.000 0.000 0.209 263 L C 2.289 178.953 176.870 -0.343 0.000 1.083 263 L CA 1.512 56.158 54.840 -0.323 0.000 0.752 263 L CB -0.791 40.878 42.059 -0.649 0.000 0.899 263 L HN 0.358 nan 8.230 nan 0.000 0.433 264 N N 0.448 119.004 118.700 -0.241 0.000 2.142 264 N HA -0.243 4.497 4.740 0.000 0.000 0.186 264 N C 1.769 177.405 175.510 0.209 0.000 1.023 264 N CA 1.159 54.251 53.050 0.070 0.000 0.852 264 N CB -0.206 38.439 38.487 0.264 0.000 0.998 264 N HN 0.265 nan 8.380 nan 0.000 0.424 265 F N 0.480 120.516 119.950 0.143 0.000 2.186 265 F HA -0.062 4.465 4.527 0.000 0.000 0.299 265 F C 2.058 177.940 175.800 0.136 0.000 1.090 265 F CA 0.994 59.134 58.000 0.233 0.000 1.307 265 F CB -0.653 38.565 39.000 0.363 0.000 1.019 265 F HN 0.109 nan 8.300 nan 0.000 0.489 266 C N 0.800 120.064 119.300 -0.060 0.000 2.453 266 C HA 0.001 4.461 4.460 0.000 0.000 0.277 266 C C 3.189 178.098 174.990 -0.135 0.000 1.262 266 C CA 1.044 59.953 59.018 -0.182 0.000 1.718 266 C CB -1.729 26.007 27.740 -0.007 0.000 2.031 266 C HN 0.666 nan 8.230 nan 0.000 0.480 267 A N 0.118 122.918 122.820 -0.034 0.000 1.859 267 A HA -0.308 4.012 4.320 0.000 0.000 0.217 267 A C 2.033 179.615 177.584 -0.003 0.000 1.198 267 A CA 2.116 54.172 52.037 0.032 0.000 0.629 267 A CB -0.890 18.201 19.000 0.152 0.000 0.830 267 A HN 0.683 nan 8.150 nan 0.000 0.446 268 Q N -0.719 119.078 119.800 -0.005 0.000 2.234 268 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 268 Q C 0.740 176.683 176.000 -0.095 0.000 0.980 268 Q CA 1.461 57.250 55.803 -0.024 0.000 0.869 268 Q CB -0.006 28.744 28.738 0.019 0.000 0.912 268 Q HN 0.651 nan 8.270 nan 0.000 0.436 269 N N -0.122 118.449 118.700 -0.215 0.000 2.234 269 N HA 0.029 4.769 4.740 0.000 0.000 0.227 269 N C -0.604 174.801 175.510 -0.175 0.000 1.151 269 N CA 0.020 52.927 53.050 -0.237 0.000 0.865 269 N CB 0.833 39.041 38.487 -0.466 0.000 1.066 269 N HN 0.125 nan 8.380 nan 0.000 0.515 270 N N 0.995 119.623 118.700 -0.120 0.000 2.740 270 N HA -0.174 4.566 4.740 0.000 0.000 0.248 270 N C -1.100 174.361 175.510 -0.082 0.000 1.062 270 N CA 0.453 53.456 53.050 -0.079 0.000 0.704 270 N CB -1.502 36.947 38.487 -0.064 0.000 0.968 270 N HN 0.377 nan 8.380 nan 0.000 0.547 271 I N 0.488 120.999 120.570 -0.098 0.000 2.336 271 I HA 0.472 4.642 4.170 0.000 0.000 0.292 271 I C 1.022 177.129 176.117 -0.017 0.000 0.991 271 I CA -0.666 60.599 61.300 -0.057 0.000 1.227 271 I CB 1.465 39.423 38.000 -0.070 0.000 1.366 271 I HN 0.260 nan 8.210 nan 0.000 0.466 272 A N 6.465 129.266 122.820 -0.032 0.000 2.366 272 A HA 0.598 4.918 4.320 0.000 0.000 0.249 272 A C -0.351 177.347 177.584 0.190 0.000 1.084 272 A CA -0.231 51.825 52.037 0.032 0.000 0.794 272 A CB 0.684 19.571 19.000 -0.188 0.000 1.034 272 A HN 0.479 nan 8.150 nan 0.000 0.491 273 V N 2.319 122.405 119.914 0.288 0.000 2.604 273 V HA 0.375 4.495 4.120 0.000 0.000 0.305 273 V C 0.020 176.187 176.094 0.122 0.000 1.043 273 V CA -0.660 61.752 62.300 0.187 0.000 0.888 273 V CB 1.783 33.647 31.823 0.069 0.000 0.995 273 V HN 0.949 nan 8.190 nan 0.000 0.429 274 R N 2.826 123.309 120.500 -0.029 0.000 2.254 274 R HA 0.530 4.870 4.340 0.000 0.000 0.318 274 R C 0.432 176.520 176.300 -0.354 0.000 1.031 274 R CA -0.336 55.584 56.100 -0.300 0.000 0.905 274 R CB 1.308 31.417 30.300 -0.319 0.000 1.050 274 R HN 0.870 nan 8.270 nan 0.000 0.456 275 G N 1.320 109.717 108.800 -0.673 0.000 2.403 275 G HA2 0.148 4.108 3.960 0.000 0.000 0.259 275 G HA3 0.148 4.108 3.960 0.000 0.000 0.259 275 G C -0.947 173.449 174.900 -0.840 0.000 1.244 275 G CA -0.048 44.328 45.100 -1.205 0.000 0.849 275 G HN 0.648 nan 8.290 nan 0.000 0.532 276 H N -0.153 118.617 119.070 -0.500 0.000 3.172 276 H HA 0.585 5.141 4.556 0.000 0.000 0.322 276 H C -0.664 174.635 175.328 -0.047 0.000 1.003 276 H CA -0.141 55.781 56.048 -0.211 0.000 1.466 276 H CB 1.724 31.412 29.762 -0.123 0.000 1.673 276 H HN 0.693 nan 8.280 nan 0.000 0.512 277 T N 4.331 118.774 114.554 -0.185 0.000 2.886 277 T HA 0.220 4.570 4.350 0.000 0.000 0.330 277 T C 0.246 175.028 174.700 0.137 0.000 1.488 277 T CA -0.648 61.374 62.100 -0.130 0.000 1.054 277 T CB 0.948 69.458 68.868 -0.596 0.000 1.348 277 T HN 0.514 nan 8.240 nan 0.000 0.489 278 L N 2.285 123.616 121.223 0.180 0.000 2.249 278 L HA 0.407 4.747 4.340 0.000 0.000 0.207 278 L C 0.182 177.201 176.870 0.248 0.000 1.090 278 L CA 0.413 55.381 54.840 0.212 0.000 0.802 278 L CB 0.394 42.442 42.059 -0.018 0.000 0.947 278 L HN 0.359 nan 8.230 nan 0.000 0.453 279 V N -0.742 119.242 119.914 0.117 0.000 2.569 279 V HA 0.382 4.502 4.120 0.000 0.000 0.301 279 V C -1.504 174.722 176.094 0.219 0.000 1.044 279 V CA -0.577 61.752 62.300 0.047 0.000 0.874 279 V CB 2.365 34.035 31.823 -0.255 0.000 1.002 279 V HN 0.177 nan 8.190 nan 0.000 0.424 280 W N 4.994 126.390 121.300 0.159 0.000 3.213 280 W HA 0.505 5.165 4.660 0.000 0.000 0.318 280 W C 0.815 177.522 176.519 0.313 0.000 1.248 280 W CA -0.926 56.505 57.345 0.143 0.000 1.187 280 W CB 1.450 30.900 29.460 -0.017 0.000 1.403 280 W HN 0.767 nan 8.180 nan 0.000 0.556 281 H N 0.605 119.786 119.070 0.184 0.000 2.544 281 H HA 0.202 4.758 4.556 0.000 0.000 0.269 281 H C 0.317 175.412 175.328 -0.388 0.000 0.970 281 H CA 0.640 56.705 56.048 0.028 0.000 1.219 281 H CB 0.162 29.942 29.762 0.030 0.000 1.421 281 H HN 0.094 nan 8.280 nan 0.000 0.555 282 S N 0.131 114.900 115.700 -1.552 0.000 2.690 282 S HA 0.175 4.646 4.470 0.000 0.000 0.291 282 S C -0.105 173.917 174.600 -0.964 0.000 1.138 282 S CA -0.505 56.839 58.200 -1.427 0.000 1.013 282 S CB 0.952 62.906 63.200 -2.077 0.000 1.053 282 S HN 0.504 nan 8.310 nan 0.000 0.539 283 Q N 0.436 119.898 119.800 -0.563 0.000 2.435 283 Q HA -0.146 4.194 4.340 0.000 0.000 0.312 283 Q C -0.965 174.997 176.000 -0.063 0.000 1.333 283 Q CA 0.857 56.536 55.803 -0.206 0.000 0.883 283 Q CB -1.958 26.740 28.738 -0.067 0.000 1.170 283 Q HN 0.605 nan 8.270 nan 0.000 0.443 284 T N 0.260 114.795 114.554 -0.031 0.000 2.928 284 T HA 0.470 4.820 4.350 0.000 0.000 0.296 284 T C -2.606 172.155 174.700 0.102 0.000 1.000 284 T CA -1.251 60.870 62.100 0.035 0.000 0.989 284 T CB 2.043 71.059 68.868 0.248 0.000 1.005 284 T HN -0.133 nan 8.240 nan 0.000 0.442 285 P HA 0.246 nan 4.420 nan 0.000 0.275 285 P C 0.785 177.957 177.300 -0.213 0.000 1.227 285 P CA -0.354 62.580 63.100 -0.276 0.000 0.781 285 P CB 0.769 31.969 31.700 -0.834 0.000 0.906 286 Q N 3.193 122.868 119.800 -0.209 0.000 2.135 286 Q HA -0.168 4.173 4.340 0.000 0.000 0.204 286 Q C 1.518 177.417 176.000 -0.169 0.000 0.981 286 Q CA 1.683 57.247 55.803 -0.398 0.000 0.856 286 Q CB -0.264 27.915 28.738 -0.932 0.000 0.902 286 Q HN 0.678 nan 8.270 nan 0.000 0.425 287 W N -0.712 120.533 121.300 -0.092 0.000 2.387 287 W HA -0.207 4.453 4.660 0.000 0.000 0.272 287 W C 1.281 177.760 176.519 -0.066 0.000 1.224 287 W CA -0.002 57.290 57.345 -0.089 0.000 1.210 287 W CB -0.954 28.501 29.460 -0.008 0.000 1.125 287 W HN 0.154 nan 8.180 nan 0.000 0.572 288 F N 1.319 120.917 119.950 -0.588 0.000 2.451 288 F HA -0.007 4.520 4.527 0.000 0.000 0.299 288 F C 1.140 176.454 175.800 -0.809 0.000 1.101 288 F CA 0.366 57.893 58.000 -0.787 0.000 1.436 288 F CB -0.720 37.472 39.000 -1.347 0.000 1.074 288 F HN -0.244 nan 8.300 nan 0.000 0.553 289 F N -0.342 119.405 119.950 -0.338 0.000 2.678 289 F HA 0.248 4.775 4.527 0.000 0.000 0.305 289 F C 0.517 176.104 175.800 -0.354 0.000 1.090 289 F CA -0.224 57.551 58.000 -0.374 0.000 1.272 289 F CB -0.179 38.705 39.000 -0.193 0.000 1.060 289 F HN -0.417 nan 8.300 nan 0.000 0.576 290 K N 0.978 121.208 120.400 -0.283 0.000 2.207 290 K HA 0.173 4.493 4.320 0.000 0.000 0.255 290 K C 0.518 176.892 176.600 -0.376 0.000 0.941 290 K CA -0.281 55.809 56.287 -0.328 0.000 0.825 290 K CB 1.300 33.600 32.500 -0.334 0.000 1.119 290 K HN -0.012 nan 8.250 nan 0.000 0.430 291 D N 0.763 120.991 120.400 -0.286 0.000 2.182 291 D HA -0.209 4.431 4.640 0.000 0.000 0.201 291 D C 0.592 176.710 176.300 -0.303 0.000 0.986 291 D CA 1.379 55.214 54.000 -0.275 0.000 0.847 291 D CB -0.097 40.614 40.800 -0.149 0.000 0.942 291 D HN 0.549 nan 8.370 nan 0.000 0.467 292 N N -0.529 118.038 118.700 -0.223 0.000 2.238 292 N HA 0.002 4.742 4.740 0.000 0.000 0.222 292 N C -0.179 175.370 175.510 0.065 0.000 1.133 292 N CA -0.706 52.304 53.050 -0.066 0.000 0.854 292 N CB -1.011 37.454 38.487 -0.036 0.000 1.041 292 N HN 0.097 nan 8.380 nan 0.000 0.510 293 F N -0.263 119.687 119.950 -0.000 0.000 3.100 293 F HA -0.254 4.273 4.527 0.000 0.000 0.283 293 F C 0.085 175.870 175.800 -0.025 0.000 0.900 293 F CA 0.772 58.798 58.000 0.044 0.000 1.010 293 F CB -1.934 37.030 39.000 -0.061 0.000 1.029 293 F HN 0.219 nan 8.300 nan 0.000 0.637 294 Q N -0.237 119.602 119.800 0.066 0.000 2.345 294 Q HA 0.210 4.550 4.340 0.000 0.000 0.268 294 Q C 0.882 176.896 176.000 0.024 0.000 1.054 294 Q CA -0.744 55.076 55.803 0.029 0.000 0.835 294 Q CB 1.616 30.337 28.738 -0.029 0.000 1.339 294 Q HN 0.006 nan 8.270 nan 0.000 0.447 295 D N 1.231 121.657 120.400 0.044 0.000 2.158 295 D HA -0.175 4.465 4.640 0.000 0.000 0.197 295 D C 1.064 177.247 176.300 -0.195 0.000 0.995 295 D CA 1.550 55.513 54.000 -0.061 0.000 0.846 295 D CB 0.079 40.855 40.800 -0.040 0.000 0.941 295 D HN 0.555 nan 8.370 nan 0.000 0.456 296 N N -0.177 118.434 118.700 -0.148 0.000 2.276 296 N HA 0.118 4.858 4.740 0.000 0.000 0.212 296 N C 0.753 176.152 175.510 -0.184 0.000 1.127 296 N CA -0.131 52.817 53.050 -0.171 0.000 0.834 296 N CB -0.071 38.351 38.487 -0.108 0.000 1.014 296 N HN -0.024 nan 8.380 nan 0.000 0.491 297 G N 0.009 108.682 108.800 -0.210 0.000 2.508 297 G HA2 0.228 4.188 3.960 0.000 0.000 0.278 297 G HA3 0.228 4.188 3.960 0.000 0.000 0.278 297 G C -0.499 174.235 174.900 -0.277 0.000 1.389 297 G CA -0.864 44.117 45.100 -0.200 0.000 1.050 297 G HN 0.390 nan 8.290 nan 0.000 0.522 298 N N -0.870 117.704 118.700 -0.211 0.000 2.498 298 N HA 0.227 4.967 4.740 0.000 0.000 0.287 298 N C -0.867 174.529 175.510 -0.190 0.000 1.097 298 N CA -0.533 52.413 53.050 -0.174 0.000 0.973 298 N CB 1.174 39.627 38.487 -0.058 0.000 1.153 298 N HN 0.507 nan 8.380 nan 0.000 0.472 299 W N 1.805 123.047 121.300 -0.096 0.000 2.391 299 W HA 0.052 4.713 4.660 0.000 0.000 0.339 299 W C 0.898 177.342 176.519 -0.125 0.000 1.252 299 W CA -0.797 56.482 57.345 -0.111 0.000 1.304 299 W CB -0.070 29.323 29.460 -0.111 0.000 1.179 299 W HN 0.148 nan 8.180 nan 0.000 0.567 300 V N 1.394 121.361 119.914 0.088 0.000 3.264 300 V HA 0.502 4.622 4.120 0.000 0.000 0.304 300 V C 0.610 176.686 176.094 -0.031 0.000 1.086 300 V CA -0.814 61.469 62.300 -0.028 0.000 1.090 300 V CB 0.774 32.523 31.823 -0.123 0.000 1.112 300 V HN 0.578 nan 8.190 nan 0.000 0.472 301 S N 1.177 116.843 115.700 -0.057 0.000 2.655 301 S HA 0.270 4.740 4.470 0.000 0.000 0.265 301 S C 0.804 175.324 174.600 -0.134 0.000 1.240 301 S CA -0.051 58.103 58.200 -0.076 0.000 0.986 301 S CB 0.930 64.105 63.200 -0.042 0.000 0.985 301 S HN 0.807 nan 8.310 nan 0.000 0.562 302 Q N 0.462 120.160 119.800 -0.169 0.000 2.084 302 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 302 Q C 2.418 178.406 176.000 -0.021 0.000 0.978 302 Q CA 1.744 57.406 55.803 -0.234 0.000 0.844 302 Q CB -0.410 28.239 28.738 -0.148 0.000 0.898 302 Q HN 0.773 nan 8.270 nan 0.000 0.426 303 S N 0.163 115.875 115.700 0.020 0.000 2.353 303 S HA -0.101 4.369 4.470 0.000 0.000 0.222 303 S C 1.249 175.887 174.600 0.064 0.000 1.035 303 S CA 0.584 58.825 58.200 0.068 0.000 1.025 303 S CB -0.189 63.041 63.200 0.049 0.000 0.902 303 S HN 0.111 nan 8.310 nan 0.000 0.440 307 Q N 0.891 120.766 119.800 0.124 0.000 2.079 307 Q HA 0.029 4.370 4.340 0.000 0.000 0.200 307 Q C 1.904 177.949 176.000 0.076 0.000 0.974 307 Q CA 1.122 56.966 55.803 0.068 0.000 0.840 307 Q CB 0.149 28.932 28.738 0.074 0.000 0.898 307 Q HN 0.203 nan 8.270 nan 0.000 0.430 308 R N 0.215 120.769 120.500 0.089 0.000 2.092 308 R HA -0.108 4.232 4.340 0.000 0.000 0.231 308 R C 2.317 178.774 176.300 0.262 0.000 1.119 308 R CA 0.927 57.103 56.100 0.127 0.000 0.970 308 R CB -0.339 29.888 30.300 -0.121 0.000 0.864 308 R HN 0.183 nan 8.270 nan 0.000 0.440 309 L N 1.282 122.666 121.223 0.269 0.000 2.072 309 L HA -0.088 4.252 4.340 0.000 0.000 0.205 309 L C 2.182 179.197 176.870 0.242 0.000 1.079 309 L CA 1.789 56.899 54.840 0.451 0.000 0.752 309 L CB -0.373 42.023 42.059 0.561 0.000 0.906 309 L HN 0.106 nan 8.230 nan 0.000 0.436 310 E N -1.097 119.026 120.200 -0.128 0.000 2.077 310 E HA -0.236 4.114 4.350 0.000 0.000 0.193 310 E C 2.228 178.740 176.600 -0.146 0.000 0.989 310 E CA 1.224 57.339 56.400 -0.475 0.000 0.800 310 E CB -0.132 29.049 29.700 -0.865 0.000 0.746 310 E HN 0.585 nan 8.360 nan 0.000 0.452 311 S N -0.647 115.035 115.700 -0.029 0.000 2.368 311 S HA -0.207 4.263 4.470 0.000 0.000 0.225 311 S C 1.920 176.555 174.600 0.057 0.000 1.030 311 S CA 1.228 59.428 58.200 -0.001 0.000 0.999 311 S CB -0.483 62.764 63.200 0.078 0.000 0.844 311 S HN 0.536 nan 8.310 nan 0.000 0.459 312 Y N 1.730 122.081 120.300 0.084 0.000 2.181 312 Y HA 0.015 4.565 4.550 0.000 0.000 0.288 312 Y C 1.830 177.716 175.900 -0.024 0.000 1.146 312 Y CA 1.546 59.688 58.100 0.070 0.000 1.164 312 Y CB -0.424 38.153 38.460 0.195 0.000 0.982 312 Y HN 0.317 nan 8.280 nan 0.000 0.515 313 I N 0.192 120.679 120.570 -0.138 0.000 2.286 313 I HA -0.257 3.913 4.170 0.000 0.000 0.245 313 I C 2.524 178.522 176.117 -0.198 0.000 1.104 313 I CA 1.578 62.738 61.300 -0.233 0.000 1.397 313 I CB -0.426 37.635 38.000 0.102 0.000 1.072 313 I HN 0.129 nan 8.210 nan 0.000 0.417 314 K N 1.034 121.238 120.400 -0.327 0.000 2.063 314 K HA -0.149 4.171 4.320 0.000 0.000 0.208 314 K C 0.948 177.354 176.600 -0.323 0.000 1.048 314 K CA 1.155 57.042 56.287 -0.667 0.000 0.928 314 K CB 0.065 31.950 32.500 -1.024 0.000 0.713 314 K HN 0.225 nan 8.250 nan 0.000 0.442 318 A N 0.357 123.232 122.820 0.092 0.000 1.898 318 A HA -0.083 4.237 4.320 0.000 0.000 0.216 318 A C 2.002 179.595 177.584 0.014 0.000 1.181 318 A CA 1.926 53.992 52.037 0.049 0.000 0.620 318 A CB -0.412 18.591 19.000 0.004 0.000 0.819 318 A HN 0.271 nan 8.150 nan 0.000 0.442 319 E N 0.107 120.295 120.200 -0.019 0.000 2.077 319 E HA -0.162 4.188 4.350 0.000 0.000 0.193 319 E C 1.924 178.510 176.600 -0.023 0.000 0.989 319 E CA 1.137 57.513 56.400 -0.040 0.000 0.800 319 E CB -0.432 29.247 29.700 -0.036 0.000 0.746 319 E HN 0.738 nan 8.360 nan 0.000 0.452 320 I N 0.849 121.442 120.570 0.040 0.000 2.252 320 I HA -0.284 3.886 4.170 0.000 0.000 0.245 320 I C 2.611 178.792 176.117 0.108 0.000 1.102 320 I CA 0.993 62.363 61.300 0.116 0.000 1.385 320 I CB -0.158 37.934 38.000 0.153 0.000 1.064 320 I HN 0.063 nan 8.210 nan 0.000 0.414 321 Q N 1.379 121.236 119.800 0.096 0.000 2.119 321 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 321 Q C 2.222 178.224 176.000 0.004 0.000 0.972 321 Q CA 1.687 57.538 55.803 0.079 0.000 0.847 321 Q CB -0.269 28.525 28.738 0.095 0.000 0.903 321 Q HN 0.353 nan 8.270 nan 0.000 0.433 322 R N -0.884 119.583 120.500 -0.055 0.000 2.093 322 R HA -0.037 4.303 4.340 0.000 0.000 0.224 322 R C 1.911 178.010 176.300 -0.335 0.000 1.101 322 R CA 1.488 57.511 56.100 -0.129 0.000 0.979 322 R CB 0.095 30.322 30.300 -0.121 0.000 0.877 322 R HN 0.369 nan 8.270 nan 0.000 0.441 323 Q N -1.455 118.054 119.800 -0.484 0.000 2.394 323 Q HA 0.014 4.354 4.340 0.000 0.000 0.218 323 Q C -0.175 175.236 176.000 -0.982 0.000 0.907 323 Q CA 0.576 55.778 55.803 -1.002 0.000 0.919 323 Q CB 0.750 28.877 28.738 -1.018 0.000 1.051 323 Q HN 0.332 nan 8.270 nan 0.000 0.538 324 Y N 0.222 120.498 120.300 -0.040 0.000 2.516 324 Y HA 0.237 4.787 4.550 0.000 0.000 0.341 324 Y C -1.824 174.109 175.900 0.054 0.000 0.912 324 Y CA -2.045 56.081 58.100 0.043 0.000 1.167 324 Y CB 0.848 39.341 38.460 0.055 0.000 1.195 324 Y HN 0.074 nan 8.280 nan 0.000 0.610 325 P HA -0.168 nan 4.420 nan 0.000 0.223 325 P C 1.250 178.614 177.300 0.107 0.000 1.144 325 P CA 1.567 64.719 63.100 0.086 0.000 0.783 325 P CB 0.307 32.038 31.700 0.053 0.000 0.771 326 S N -1.818 113.956 115.700 0.124 0.000 2.605 326 S HA 0.114 4.584 4.470 0.000 0.000 0.217 326 S C 0.595 175.265 174.600 0.117 0.000 0.958 326 S CA -0.568 57.696 58.200 0.105 0.000 0.919 326 S CB -0.993 62.259 63.200 0.086 0.000 0.780 326 S HN -0.024 nan 8.310 nan 0.000 0.507 327 L N 3.106 124.424 121.223 0.157 0.000 2.367 327 L HA 0.467 4.807 4.340 0.000 0.000 0.275 327 L C -0.078 176.870 176.870 0.130 0.000 1.129 327 L CA -0.092 54.833 54.840 0.141 0.000 0.839 327 L CB 0.536 42.696 42.059 0.169 0.000 1.133 327 L HN 0.179 nan 8.230 nan 0.000 0.453 328 N N 4.631 123.399 118.700 0.113 0.000 2.555 328 N HA 0.097 4.837 4.740 0.000 0.000 0.244 328 N C -0.921 174.714 175.510 0.208 0.000 1.114 328 N CA -0.318 52.814 53.050 0.137 0.000 0.963 328 N CB 0.033 38.575 38.487 0.092 0.000 1.276 328 N HN 0.595 nan 8.380 nan 0.000 0.510 329 L N 5.766 127.119 121.223 0.216 0.000 2.375 329 L HA 0.200 4.540 4.340 0.000 0.000 0.276 329 L C 0.374 177.404 176.870 0.265 0.000 1.162 329 L CA -0.237 54.742 54.840 0.233 0.000 0.991 329 L CB -0.602 41.613 42.059 0.260 0.000 1.315 329 L HN 0.540 nan 8.230 nan 0.000 0.431 330 Y N 2.766 123.129 120.300 0.104 0.000 2.523 330 Y HA 0.719 5.270 4.550 0.000 0.000 0.279 330 Y C 0.514 176.502 175.900 0.146 0.000 1.139 330 Y CA -0.035 58.133 58.100 0.113 0.000 1.296 330 Y CB -0.053 38.458 38.460 0.085 0.000 1.045 330 Y HN 0.500 nan 8.280 nan 0.000 0.538 331 A N -0.321 122.302 122.820 -0.328 0.000 2.610 331 A HA 0.650 4.970 4.320 0.000 0.000 0.291 331 A C -2.362 175.194 177.584 -0.045 0.000 1.086 331 A CA -0.688 51.219 52.037 -0.216 0.000 0.677 331 A CB 0.931 19.544 19.000 -0.645 0.000 1.278 331 A HN 0.318 nan 8.150 nan 0.000 0.414 332 Y N 0.511 120.846 120.300 0.059 0.000 2.433 332 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 332 Y C -0.979 174.974 175.900 0.088 0.000 1.026 332 Y CA -0.580 57.561 58.100 0.069 0.000 1.037 332 Y CB 2.063 40.627 38.460 0.173 0.000 1.245 332 Y HN 0.688 nan 8.280 nan 0.000 0.443 333 D N 4.761 125.274 120.400 0.188 0.000 2.383 333 D HA 0.080 4.720 4.640 0.000 0.000 0.245 333 D C 0.860 177.261 176.300 0.168 0.000 1.263 333 D CA 0.411 54.503 54.000 0.153 0.000 0.936 333 D CB 1.543 42.383 40.800 0.067 0.000 1.053 333 D HN 0.381 nan 8.370 nan 0.000 0.507 334 V N 2.222 122.161 119.914 0.042 0.000 2.323 334 V HA -0.086 4.034 4.120 0.000 0.000 0.244 334 V C 1.014 176.986 176.094 -0.204 0.000 1.041 334 V CA 0.980 63.150 62.300 -0.216 0.000 1.025 334 V CB 0.248 31.568 31.823 -0.839 0.000 0.656 334 V HN 0.276 nan 8.190 nan 0.000 0.451 335 V N 0.391 120.239 119.914 -0.110 0.000 2.656 335 V HA 0.496 4.616 4.120 0.000 0.000 0.307 335 V C -0.887 175.143 176.094 -0.107 0.000 1.051 335 V CA -0.774 61.543 62.300 0.027 0.000 0.893 335 V CB 1.963 33.950 31.823 0.274 0.000 0.999 335 V HN 0.422 nan 8.190 nan 0.000 0.426 336 N N 2.272 120.918 118.700 -0.089 0.000 2.314 336 N HA 0.650 5.390 4.740 0.000 0.000 0.294 336 N C 0.126 175.650 175.510 0.023 0.000 1.029 336 N CA 0.346 53.236 53.050 -0.266 0.000 0.845 336 N CB 1.730 39.889 38.487 -0.547 0.000 1.321 336 N HN 1.150 nan 8.380 nan 0.000 0.481 337 A N 1.918 124.730 122.820 -0.012 0.000 2.640 337 A HA -0.161 4.159 4.320 0.000 0.000 0.300 337 A C 1.044 178.933 177.584 0.509 0.000 1.499 337 A CA 1.303 53.549 52.037 0.349 0.000 0.759 337 A CB -1.983 17.424 19.000 0.677 0.000 1.048 337 A HN 0.872 nan 8.150 nan 0.000 0.450 338 A N -1.118 121.981 122.820 0.465 0.000 2.238 338 A HA 0.503 4.823 4.320 0.000 0.000 0.210 338 A C 0.829 178.583 177.584 0.283 0.000 1.179 338 A CA 0.973 53.284 52.037 0.458 0.000 0.827 338 A CB 0.227 19.519 19.000 0.488 0.000 0.856 338 A HN 1.154 nan 8.150 nan 0.000 0.488 339 V N 0.959 121.012 119.914 0.230 0.000 2.465 339 V HA 0.303 4.423 4.120 0.000 0.000 0.279 339 V C 0.817 176.936 176.094 0.042 0.000 1.045 339 V CA -0.378 61.974 62.300 0.087 0.000 0.938 339 V CB 1.384 33.223 31.823 0.026 0.000 0.986 339 V HN 0.378 nan 8.190 nan 0.000 0.467 340 S N 2.685 118.404 115.700 0.033 0.000 2.572 340 S HA 0.039 4.509 4.470 0.000 0.000 0.279 340 S C 0.974 175.593 174.600 0.032 0.000 1.341 340 S CA -0.427 57.791 58.200 0.031 0.000 1.043 340 S CB 0.479 63.692 63.200 0.023 0.000 0.887 340 S HN 0.796 nan 8.310 nan 0.000 0.516 341 D N 1.203 121.655 120.400 0.086 0.000 2.317 341 D HA -0.003 4.637 4.640 0.000 0.000 0.211 341 D C 0.074 176.431 176.300 0.096 0.000 0.966 341 D CA 0.567 54.658 54.000 0.152 0.000 0.876 341 D CB -0.062 40.954 40.800 0.361 0.000 0.927 341 D HN 0.606 nan 8.370 nan 0.000 0.519 342 D N 0.284 120.713 120.400 0.048 0.000 2.317 342 D HA 0.178 4.818 4.640 0.000 0.000 0.252 342 D C 1.084 177.270 176.300 -0.190 0.000 1.174 342 D CA -0.254 53.720 54.000 -0.042 0.000 0.866 342 D CB 1.450 42.248 40.800 -0.002 0.000 1.127 342 D HN -0.082 nan 8.370 nan 0.000 0.467 343 A N 4.949 127.466 122.820 -0.506 0.000 1.986 343 A HA -0.246 4.074 4.320 0.000 0.000 0.220 343 A C 1.866 179.324 177.584 -0.210 0.000 1.171 343 A CA 1.158 52.806 52.037 -0.649 0.000 0.640 343 A CB -0.325 18.213 19.000 -0.771 0.000 0.811 343 A HN 0.650 nan 8.150 nan 0.000 0.451 344 N N -0.475 118.211 118.700 -0.024 0.000 2.309 344 N HA -0.088 4.652 4.740 0.000 0.000 0.182 344 N C 1.713 177.408 175.510 0.308 0.000 1.018 344 N CA 0.798 53.985 53.050 0.229 0.000 0.876 344 N CB -0.298 38.350 38.487 0.269 0.000 0.972 344 N HN 0.371 nan 8.380 nan 0.000 0.434 345 R N 0.232 120.822 120.500 0.150 0.000 2.093 345 R HA 0.033 4.373 4.340 0.000 0.000 0.224 345 R C 2.091 178.486 176.300 0.157 0.000 1.101 345 R CA 1.221 57.440 56.100 0.199 0.000 0.979 345 R CB -1.231 29.089 30.300 0.033 0.000 0.877 345 R HN 0.443 nan 8.270 nan 0.000 0.441 346 T N -1.271 113.307 114.554 0.041 0.000 2.904 346 T HA -0.048 4.303 4.350 0.000 0.000 0.267 346 T C 2.048 176.695 174.700 -0.087 0.000 1.059 346 T CA 0.781 62.881 62.100 -0.001 0.000 1.137 346 T CB -0.030 68.866 68.868 0.046 0.000 0.879 346 T HN 0.152 nan 8.240 nan 0.000 0.467 347 R N -0.270 120.118 120.500 -0.187 0.000 2.073 347 R HA 0.019 4.359 4.340 0.000 0.000 0.229 347 R C 1.332 177.275 176.300 -0.594 0.000 1.120 347 R CA 1.234 57.044 56.100 -0.482 0.000 0.967 347 R CB -0.069 29.779 30.300 -0.753 0.000 0.862 347 R HN 0.514 nan 8.270 nan 0.000 0.436 348 Y N -2.896 117.390 120.300 -0.023 0.000 2.426 348 Y HA 0.202 4.752 4.550 0.000 0.000 0.249 348 Y C 0.043 175.695 175.900 -0.413 0.000 1.103 348 Y CA -0.243 57.721 58.100 -0.227 0.000 1.256 348 Y CB 0.818 39.082 38.460 -0.326 0.000 1.208 348 Y HN 0.006 nan 8.280 nan 0.000 0.519 349 Y N -0.970 119.381 120.300 0.085 0.000 2.719 349 Y HA 0.452 5.002 4.550 0.000 0.000 0.251 349 Y C 1.526 177.436 175.900 0.016 0.000 1.159 349 Y CA -0.331 57.804 58.100 0.058 0.000 1.166 349 Y CB 1.035 39.533 38.460 0.063 0.000 1.219 349 Y HN 0.091 nan 8.280 nan 0.000 0.551 350 G N 0.281 109.124 108.800 0.072 0.000 2.166 350 G HA2 -0.173 3.787 3.960 0.000 0.000 0.260 350 G HA3 -0.173 3.787 3.960 0.000 0.000 0.260 350 G C 1.282 176.193 174.900 0.019 0.000 0.986 350 G CA 0.578 45.689 45.100 0.018 0.000 0.683 350 G HN 1.249 nan 8.290 nan 0.000 0.527 351 G N -1.724 107.110 108.800 0.056 0.000 2.195 351 G HA2 0.203 4.163 3.960 0.000 0.000 0.246 351 G HA3 0.203 4.163 3.960 0.000 0.000 0.246 351 G C 0.837 175.773 174.900 0.060 0.000 0.984 351 G CA 1.113 46.231 45.100 0.031 0.000 0.633 351 G HN 2.292 nan 8.290 nan 0.000 0.525 352 A N 0.607 123.487 122.820 0.099 0.000 2.477 352 A HA 0.664 4.984 4.320 0.000 0.000 0.246 352 A C 0.933 178.557 177.584 0.067 0.000 1.078 352 A CA 0.331 52.439 52.037 0.118 0.000 0.770 352 A CB 0.193 19.287 19.000 0.156 0.000 1.011 352 A HN 0.576 nan 8.150 nan 0.000 0.494 353 R N 1.036 121.580 120.500 0.072 0.000 2.827 353 R HA 0.108 4.448 4.340 0.000 0.000 0.269 353 R C -0.011 176.261 176.300 -0.047 0.000 1.048 353 R CA 0.043 56.140 56.100 -0.005 0.000 1.173 353 R CB 0.361 30.638 30.300 -0.038 0.000 1.070 353 R HN 0.812 nan 8.270 nan 0.000 0.498 354 E N 2.843 122.985 120.200 -0.097 0.000 2.384 354 E HA 0.048 4.398 4.350 0.000 0.000 0.266 354 E C -2.036 174.502 176.600 -0.103 0.000 1.012 354 E CA -1.469 54.856 56.400 -0.124 0.000 0.901 354 E CB 0.564 30.186 29.700 -0.129 0.000 0.967 354 E HN 0.289 nan 8.360 nan 0.000 0.435 355 P HA 0.123 nan 4.420 nan 0.000 0.271 355 P C -0.056 177.132 177.300 -0.186 0.000 1.216 355 P CA 0.140 63.142 63.100 -0.164 0.000 0.771 355 P CB 1.242 32.833 31.700 -0.182 0.000 0.864 356 G N 1.584 110.246 108.800 -0.230 0.000 2.352 356 G HA2 0.224 4.184 3.960 0.000 0.000 0.283 356 G HA3 0.224 4.184 3.960 0.000 0.000 0.283 356 G C -2.561 172.355 174.900 0.027 0.000 1.308 356 G CA -0.667 44.366 45.100 -0.112 0.000 0.892 356 G HN 0.463 nan 8.290 nan 0.000 0.504 357 Y N 0.844 121.154 120.300 0.017 0.000 2.373 357 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 357 Y C 0.408 176.312 175.900 0.007 0.000 0.979 357 Y CA 1.033 59.146 58.100 0.021 0.000 1.080 357 Y CB 1.707 40.234 38.460 0.112 0.000 1.190 357 Y HN 2.488 nan 8.280 nan 0.000 0.446 358 G N 4.637 113.102 108.800 -0.558 0.000 2.730 358 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 358 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 358 G C -0.372 174.450 174.900 -0.130 0.000 1.343 358 G CA -0.424 44.482 45.100 -0.324 0.000 0.826 358 G HN 1.232 nan 8.290 nan 0.000 0.582 359 N N -0.767 117.885 118.700 -0.079 0.000 2.725 359 N HA -0.169 4.571 4.740 0.000 0.000 0.249 359 N C 1.782 177.286 175.510 -0.010 0.000 1.103 359 N CA 3.013 56.049 53.050 -0.024 0.000 0.707 359 N CB -1.239 37.242 38.487 -0.010 0.000 1.043 359 N HN 2.670 nan 8.380 nan 0.000 0.553 360 G N -1.109 107.694 108.800 0.005 0.000 2.217 360 G HA2 -0.363 3.598 3.960 0.000 0.000 0.246 360 G HA3 -0.363 3.598 3.960 0.000 0.000 0.246 360 G C 0.301 175.126 174.900 -0.125 0.000 0.990 360 G CA 0.639 45.729 45.100 -0.016 0.000 0.627 360 G HN 0.561 nan 8.290 nan 0.000 0.522 361 R N 0.307 120.753 120.500 -0.089 0.000 2.583 361 R HA 0.625 4.965 4.340 0.000 0.000 0.268 361 R C 0.149 176.388 176.300 -0.101 0.000 1.101 361 R CA 0.415 56.453 56.100 -0.104 0.000 1.180 361 R CB 1.042 31.295 30.300 -0.079 0.000 1.128 361 R HN 0.294 nan 8.270 nan 0.000 0.568 362 S N 0.842 116.490 115.700 -0.087 0.000 2.605 362 S HA 0.309 4.779 4.470 0.000 0.000 0.308 362 S C -1.985 172.499 174.600 -0.193 0.000 1.113 362 S CA -1.874 56.304 58.200 -0.036 0.000 1.049 362 S CB 1.483 64.741 63.200 0.096 0.000 1.001 362 S HN 0.393 nan 8.310 nan 0.000 0.480 363 P HA 0.016 nan 4.420 nan 0.000 0.221 363 P C 0.738 177.560 177.300 -0.796 0.000 1.150 363 P CA 0.731 63.369 63.100 -0.770 0.000 0.800 363 P CB -0.044 30.768 31.700 -1.478 0.000 0.787 364 W N 0.246 121.306 121.300 -0.399 0.000 2.355 364 W HA -0.123 4.537 4.660 0.000 0.000 0.309 364 W C 2.430 178.821 176.519 -0.214 0.000 1.206 364 W CA 0.531 57.611 57.345 -0.442 0.000 1.284 364 W CB -1.571 27.111 29.460 -1.298 0.000 1.145 364 W HN -0.267 nan 8.180 nan 0.000 0.502 365 V N 0.247 120.209 119.914 0.080 0.000 2.515 365 V HA -0.312 3.808 4.120 0.000 0.000 0.250 365 V C 2.241 178.320 176.094 -0.025 0.000 1.058 365 V CA 2.124 64.526 62.300 0.169 0.000 1.064 365 V CB -1.006 30.910 31.823 0.154 0.000 0.675 365 V HN 0.182 nan 8.190 nan 0.000 0.461 366 Q N 0.301 119.950 119.800 -0.252 0.000 2.061 366 Q HA -0.213 4.128 4.340 0.000 0.000 0.204 366 Q C 1.934 177.669 176.000 -0.441 0.000 0.984 366 Q CA 2.190 57.689 55.803 -0.507 0.000 0.846 366 Q CB -0.235 27.898 28.738 -1.009 0.000 0.902 366 Q HN 0.467 nan 8.270 nan 0.000 0.421 367 I N -0.753 119.624 120.570 -0.322 0.000 2.333 367 I HA -0.156 4.014 4.170 0.000 0.000 0.246 367 I C 1.546 177.522 176.117 -0.235 0.000 1.106 367 I CA 1.349 62.481 61.300 -0.280 0.000 1.411 367 I CB -1.084 36.737 38.000 -0.298 0.000 1.082 367 I HN 0.249 nan 8.210 nan 0.000 0.420 368 Y N 0.358 120.694 120.300 0.059 0.000 2.478 368 Y HA 0.325 4.875 4.550 0.000 0.000 0.261 368 Y C 2.062 178.041 175.900 0.132 0.000 1.127 368 Y CA 0.702 58.900 58.100 0.162 0.000 1.288 368 Y CB 0.114 38.785 38.460 0.352 0.000 1.084 368 Y HN 0.318 nan 8.280 nan 0.000 0.530 369 G N 0.204 109.125 108.800 0.202 0.000 2.336 369 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 369 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 369 G C 0.071 175.082 174.900 0.186 0.000 1.053 369 G CA 0.627 45.814 45.100 0.145 0.000 0.625 369 G HN 0.465 nan 8.290 nan 0.000 0.511 370 D N -1.812 118.750 120.400 0.271 0.000 3.435 370 D HA 0.264 4.904 4.640 0.000 0.000 0.352 370 D C 0.016 176.498 176.300 0.303 0.000 1.460 370 D CA -0.316 53.828 54.000 0.241 0.000 0.935 370 D CB -0.670 40.225 40.800 0.158 0.000 1.468 370 D HN -0.123 nan 8.370 nan 0.000 0.573 371 N N -0.691 118.070 118.700 0.101 0.000 2.322 371 N HA 0.071 4.811 4.740 0.000 0.000 0.216 371 N C 1.003 176.277 175.510 -0.392 0.000 1.144 371 N CA 0.167 53.096 53.050 -0.202 0.000 0.830 371 N CB -0.066 38.299 38.487 -0.204 0.000 1.034 371 N HN 0.495 nan 8.380 nan 0.000 0.484 372 K N 0.200 120.544 120.400 -0.093 0.000 2.280 372 K HA -0.145 4.175 4.320 0.000 0.000 0.202 372 K C 1.383 177.847 176.600 -0.227 0.000 1.047 372 K CA 1.030 57.259 56.287 -0.097 0.000 0.942 372 K CB -0.553 31.990 32.500 0.071 0.000 0.739 372 K HN 0.265 nan 8.250 nan 0.000 0.457 373 F N 0.215 120.002 119.950 -0.273 0.000 2.502 373 F HA 0.191 4.718 4.527 0.000 0.000 0.298 373 F C 1.597 177.271 175.800 -0.210 0.000 1.111 373 F CA -0.032 57.681 58.000 -0.478 0.000 1.445 373 F CB -0.424 38.148 39.000 -0.714 0.000 1.081 373 F HN -0.158 nan 8.300 nan 0.000 0.558 374 I N 1.172 121.242 120.570 -0.834 0.000 2.179 374 I HA -0.257 3.913 4.170 0.000 0.000 0.242 374 I C 2.687 178.787 176.117 -0.029 0.000 1.088 374 I CA 2.071 63.136 61.300 -0.392 0.000 1.357 374 I CB -0.551 37.210 38.000 -0.399 0.000 1.051 374 I HN 0.308 nan 8.210 nan 0.000 0.409 375 E N 1.458 121.583 120.200 -0.125 0.000 2.208 375 E HA -0.194 4.157 4.350 0.000 0.000 0.193 375 E C 2.083 178.648 176.600 -0.058 0.000 0.988 375 E CA 0.860 57.224 56.400 -0.059 0.000 0.828 375 E CB 0.174 29.801 29.700 -0.121 0.000 0.763 375 E HN 0.401 nan 8.360 nan 0.000 0.478 376 K N 0.469 120.799 120.400 -0.117 0.000 2.002 376 K HA -0.114 4.206 4.320 0.000 0.000 0.209 376 K C 2.280 178.732 176.600 -0.246 0.000 1.048 376 K CA 1.170 57.313 56.287 -0.240 0.000 0.930 376 K CB -0.236 32.194 32.500 -0.115 0.000 0.714 376 K HN 0.124 nan 8.250 nan 0.000 0.438 377 A N 1.143 123.957 122.820 -0.011 0.000 1.892 377 A HA -0.193 4.127 4.320 0.000 0.000 0.218 377 A C 2.032 179.590 177.584 -0.044 0.000 1.188 377 A CA 1.584 53.645 52.037 0.039 0.000 0.631 377 A CB -0.876 18.111 19.000 -0.022 0.000 0.822 377 A HN 0.240 nan 8.150 nan 0.000 0.447 378 F N 0.296 120.220 119.950 -0.044 0.000 2.206 378 F HA -0.099 4.428 4.527 0.000 0.000 0.298 378 F C 2.766 178.524 175.800 -0.071 0.000 1.090 378 F CA 1.676 59.657 58.000 -0.031 0.000 1.323 378 F CB -0.688 38.282 39.000 -0.050 0.000 1.028 378 F HN 0.144 nan 8.300 nan 0.000 0.492 379 T N -0.689 113.869 114.554 0.007 0.000 2.684 379 T HA -0.244 4.106 4.350 0.000 0.000 0.267 379 T C 1.604 176.258 174.700 -0.076 0.000 1.036 379 T CA 1.752 63.785 62.100 -0.113 0.000 1.148 379 T CB -0.619 68.089 68.868 -0.267 0.000 0.863 379 T HN 0.154 nan 8.240 nan 0.000 0.436 380 Y N 1.476 121.827 120.300 0.084 0.000 2.224 380 Y HA 0.122 4.672 4.550 0.000 0.000 0.289 380 Y C 2.699 178.673 175.900 0.123 0.000 1.146 380 Y CA 0.002 58.180 58.100 0.130 0.000 1.182 380 Y CB -1.177 37.427 38.460 0.241 0.000 0.983 380 Y HN 0.221 nan 8.280 nan 0.000 0.524 381 A N -0.153 122.791 122.820 0.207 0.000 1.929 381 A HA -0.138 4.182 4.320 0.000 0.000 0.216 381 A C 2.248 179.805 177.584 -0.045 0.000 1.176 381 A CA 1.426 53.541 52.037 0.131 0.000 0.628 381 A CB -0.463 18.558 19.000 0.036 0.000 0.816 381 A HN 0.250 nan 8.150 nan 0.000 0.444 382 R N 0.343 120.830 120.500 -0.022 0.000 2.120 382 R HA -0.050 4.290 4.340 0.000 0.000 0.234 382 R C 1.997 178.203 176.300 -0.158 0.000 1.123 382 R CA 1.903 57.961 56.100 -0.069 0.000 0.975 382 R CB -0.446 29.840 30.300 -0.023 0.000 0.866 382 R HN 0.565 nan 8.270 nan 0.000 0.446 383 K N -1.497 118.775 120.400 -0.213 0.000 2.103 383 K HA -0.122 4.198 4.320 0.000 0.000 0.204 383 K C 0.810 177.077 176.600 -0.556 0.000 1.052 383 K CA 1.344 57.363 56.287 -0.447 0.000 0.945 383 K CB 0.067 32.157 32.500 -0.684 0.000 0.722 383 K HN 0.227 nan 8.250 nan 0.000 0.443 384 Y N -0.721 119.499 120.300 -0.133 0.000 2.430 384 Y HA 0.357 4.907 4.550 0.000 0.000 0.248 384 Y C 0.444 175.995 175.900 -0.582 0.000 1.108 384 Y CA -0.423 57.560 58.100 -0.195 0.000 1.264 384 Y CB 0.414 38.876 38.460 0.003 0.000 1.172 384 Y HN -0.066 nan 8.280 nan 0.000 0.520 385 A N 1.872 124.223 122.820 -0.782 0.000 2.388 385 A HA 0.407 4.727 4.320 0.000 0.000 0.257 385 A C -2.238 175.064 177.584 -0.470 0.000 1.095 385 A CA -1.370 49.902 52.037 -1.274 0.000 0.791 385 A CB -0.374 18.053 19.000 -0.956 0.000 1.029 385 A HN -0.014 nan 8.150 nan 0.000 0.489 386 P HA 0.106 nan 4.420 nan 0.000 0.266 386 P C 0.839 178.107 177.300 -0.054 0.000 1.193 386 P CA 0.703 63.761 63.100 -0.070 0.000 0.770 386 P CB 0.547 32.268 31.700 0.035 0.000 0.836 387 A N 3.452 126.259 122.820 -0.023 0.000 1.978 387 A HA -0.207 4.113 4.320 0.000 0.000 0.220 387 A C 1.642 179.245 177.584 0.032 0.000 1.170 387 A CA 1.652 53.685 52.037 -0.008 0.000 0.636 387 A CB -1.131 17.868 19.000 -0.001 0.000 0.810 387 A HN 0.746 nan 8.150 nan 0.000 0.448 388 N N -0.809 117.926 118.700 0.058 0.000 2.521 388 N HA -0.055 4.685 4.740 0.000 0.000 0.188 388 N C 0.389 175.981 175.510 0.136 0.000 1.146 388 N CA 0.685 53.795 53.050 0.099 0.000 0.893 388 N CB -0.649 37.904 38.487 0.111 0.000 0.975 388 N HN 0.379 nan 8.380 nan 0.000 0.451 389 C N 3.134 122.501 119.300 0.113 0.000 2.256 389 C HA 0.274 4.734 4.460 0.000 0.000 0.333 389 C C 0.094 175.180 174.990 0.161 0.000 1.183 389 C CA -0.956 58.158 59.018 0.160 0.000 1.692 389 C CB -0.825 27.014 27.740 0.165 0.000 2.274 389 C HN 0.124 nan 8.230 nan 0.000 0.509 390 K N 6.000 126.524 120.400 0.207 0.000 2.322 390 K HA 0.366 4.686 4.320 0.000 0.000 0.283 390 K C -0.307 176.485 176.600 0.320 0.000 1.042 390 K CA 0.085 56.517 56.287 0.241 0.000 0.958 390 K CB 0.846 33.548 32.500 0.337 0.000 0.984 390 K HN 0.714 nan 8.250 nan 0.000 0.473 391 L N 4.099 125.452 121.223 0.216 0.000 2.275 391 L HA 0.330 4.670 4.340 0.000 0.000 0.288 391 L C -0.438 176.562 176.870 0.216 0.000 1.046 391 L CA -0.761 54.250 54.840 0.285 0.000 0.805 391 L CB 0.230 42.467 42.059 0.298 0.000 1.193 391 L HN 0.416 nan 8.230 nan 0.000 0.426 392 Y N 1.764 122.236 120.300 0.286 0.000 2.429 392 Y HA 0.328 4.879 4.550 0.000 0.000 0.342 392 Y C -0.464 175.652 175.900 0.361 0.000 1.004 392 Y CA -0.555 57.690 58.100 0.241 0.000 1.075 392 Y CB 2.019 40.520 38.460 0.068 0.000 1.214 392 Y HN 0.360 nan 8.280 nan 0.000 0.455 393 Y N 3.724 124.214 120.300 0.316 0.000 2.335 393 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 393 Y C -0.938 175.029 175.900 0.112 0.000 0.987 393 Y CA -0.783 57.477 58.100 0.266 0.000 1.140 393 Y CB 0.663 39.169 38.460 0.077 0.000 1.173 393 Y HN 0.679 nan 8.280 nan 0.000 0.486 394 N N 4.575 122.842 118.700 -0.721 0.000 2.342 394 N HA 0.381 5.121 4.740 0.000 0.000 0.293 394 N C -2.010 173.201 175.510 -0.499 0.000 1.026 394 N CA -0.331 52.468 53.050 -0.418 0.000 0.857 394 N CB 1.280 39.611 38.487 -0.260 0.000 1.256 394 N HN 0.768 nan 8.380 nan 0.000 0.484 395 D N 0.543 120.798 120.400 -0.243 0.000 2.615 395 D HA 0.293 4.933 4.640 0.000 0.000 0.267 395 D C -1.326 174.981 176.300 0.011 0.000 1.236 395 D CA -0.243 53.701 54.000 -0.093 0.000 0.839 395 D CB 1.179 41.963 40.800 -0.027 0.000 1.380 395 D HN 0.456 nan 8.370 nan 0.000 0.433 396 Y N -0.858 119.449 120.300 0.012 0.000 2.650 396 Y HA 0.516 5.066 4.550 0.000 0.000 0.331 396 Y C 0.554 176.442 175.900 -0.020 0.000 1.082 396 Y CA -0.927 57.198 58.100 0.041 0.000 1.171 396 Y CB 0.500 39.075 38.460 0.191 0.000 1.326 396 Y HN 0.229 nan 8.280 nan 0.000 0.513 397 N N 0.611 119.249 118.700 -0.103 0.000 2.710 397 N HA -0.219 4.521 4.740 0.000 0.000 0.249 397 N C 0.625 175.739 175.510 -0.659 0.000 1.059 397 N CA 1.221 54.026 53.050 -0.407 0.000 0.720 397 N CB -0.707 37.893 38.487 0.189 0.000 0.983 397 N HN 0.917 nan 8.380 nan 0.000 0.544 398 E N -0.454 119.295 120.200 -0.751 0.000 2.481 398 E HA -0.147 4.204 4.350 0.000 0.000 0.195 398 E C 0.922 177.383 176.600 -0.231 0.000 1.047 398 E CA 0.761 56.985 56.400 -0.293 0.000 0.867 398 E CB -0.344 29.304 29.700 -0.086 0.000 0.858 398 E HN 0.764 nan 8.360 nan 0.000 0.513 399 Y N -2.660 117.616 120.300 -0.039 0.000 2.467 399 Y HA 0.356 4.906 4.550 0.000 0.000 0.250 399 Y C 0.417 176.228 175.900 -0.149 0.000 1.155 399 Y CA -1.809 56.206 58.100 -0.142 0.000 1.249 399 Y CB -0.517 37.837 38.460 -0.176 0.000 1.146 399 Y HN -0.089 nan 8.280 nan 0.000 0.524 400 W N 5.015 126.042 121.300 -0.456 0.000 2.419 400 W HA 0.228 4.888 4.660 0.000 0.000 0.312 400 W C 0.461 176.804 176.519 -0.292 0.000 1.323 400 W CA -0.818 56.293 57.345 -0.390 0.000 1.293 400 W CB 0.556 29.797 29.460 -0.365 0.000 1.324 400 W HN 0.170 nan 8.180 nan 0.000 0.512 401 D N 2.224 122.695 120.400 0.120 0.000 2.154 401 D HA -0.348 4.292 4.640 0.000 0.000 0.190 401 D C 1.948 178.149 176.300 -0.165 0.000 1.003 401 D CA 2.789 56.773 54.000 -0.027 0.000 0.849 401 D CB -0.493 40.331 40.800 0.039 0.000 0.942 401 D HN 0.767 nan 8.370 nan 0.000 0.446 402 H N -0.138 118.782 119.070 -0.250 0.000 2.423 402 H HA 0.115 4.671 4.556 0.000 0.000 0.297 402 H C 1.886 177.042 175.328 -0.287 0.000 1.075 402 H CA 1.540 57.413 56.048 -0.292 0.000 1.342 402 H CB -0.075 29.459 29.762 -0.380 0.000 1.395 402 H HN 0.043 nan 8.280 nan 0.000 0.530 403 K N 0.665 120.423 120.400 -1.071 0.000 2.067 403 K HA -0.054 4.266 4.320 0.000 0.000 0.203 403 K C 2.517 178.945 176.600 -0.285 0.000 1.048 403 K CA 0.502 56.392 56.287 -0.662 0.000 0.954 403 K CB -0.013 32.096 32.500 -0.652 0.000 0.737 403 K HN 0.243 nan 8.250 nan 0.000 0.444 404 R N 0.876 121.241 120.500 -0.225 0.000 2.119 404 R HA -0.194 4.146 4.340 0.000 0.000 0.246 404 R C 1.150 177.391 176.300 -0.099 0.000 1.146 404 R CA 2.324 58.364 56.100 -0.100 0.000 0.962 404 R CB -0.237 29.970 30.300 -0.156 0.000 0.863 404 R HN 0.227 nan 8.270 nan 0.000 0.442 405 D N -0.205 120.113 120.400 -0.138 0.000 2.178 405 D HA -0.136 4.505 4.640 0.000 0.000 0.202 405 D C 1.859 178.100 176.300 -0.098 0.000 0.974 405 D CA 0.960 54.892 54.000 -0.113 0.000 0.841 405 D CB -0.572 40.165 40.800 -0.106 0.000 0.953 405 D HN 0.292 nan 8.370 nan 0.000 0.478 406 C N 0.288 119.521 119.300 -0.111 0.000 2.476 406 C HA -0.000 4.460 4.460 0.000 0.000 0.278 406 C C 2.751 177.663 174.990 -0.129 0.000 1.274 406 C CA 0.046 58.996 59.018 -0.113 0.000 1.713 406 C CB -1.140 26.535 27.740 -0.109 0.000 2.039 406 C HN 0.227 nan 8.230 nan 0.000 0.484 407 I N 1.727 122.237 120.570 -0.100 0.000 2.151 407 I HA -0.239 3.931 4.170 0.000 0.000 0.243 407 I C 2.851 178.931 176.117 -0.061 0.000 1.080 407 I CA 1.954 63.187 61.300 -0.111 0.000 1.339 407 I CB -0.604 37.414 38.000 0.031 0.000 1.039 407 I HN 0.425 nan 8.210 nan 0.000 0.409 408 A N -0.288 122.585 122.820 0.088 0.000 1.933 408 A HA -0.236 4.084 4.320 0.000 0.000 0.218 408 A C 2.485 180.042 177.584 -0.045 0.000 1.175 408 A CA 2.202 54.302 52.037 0.105 0.000 0.628 408 A CB -0.713 18.310 19.000 0.038 0.000 0.814 408 A HN 0.467 nan 8.150 nan 0.000 0.444 409 S N -0.468 115.179 115.700 -0.088 0.000 2.395 409 S HA -0.053 4.417 4.470 0.000 0.000 0.225 409 S C 1.931 176.436 174.600 -0.157 0.000 1.027 409 S CA 1.049 59.183 58.200 -0.110 0.000 0.965 409 S CB -0.528 62.610 63.200 -0.104 0.000 0.812 409 S HN 0.474 nan 8.310 nan 0.000 0.482 410 I N 1.270 121.707 120.570 -0.222 0.000 2.163 410 I HA -0.224 3.946 4.170 0.000 0.000 0.243 410 I C 2.484 178.402 176.117 -0.331 0.000 1.085 410 I CA 1.240 62.354 61.300 -0.309 0.000 1.347 410 I CB -0.577 37.145 38.000 -0.463 0.000 1.044 410 I HN 0.431 nan 8.210 nan 0.000 0.408 411 C N 0.625 119.731 119.300 -0.323 0.000 2.435 411 C HA -0.032 4.428 4.460 0.000 0.000 0.279 411 C C 3.138 178.032 174.990 -0.161 0.000 1.321 411 C CA 0.616 59.466 59.018 -0.281 0.000 1.752 411 C CB -1.284 26.311 27.740 -0.240 0.000 1.959 411 C HN 0.584 nan 8.230 nan 0.000 0.500 412 A N 1.221 123.974 122.820 -0.112 0.000 1.873 412 A HA -0.204 4.117 4.320 0.000 0.000 0.215 412 A C 2.164 179.726 177.584 -0.035 0.000 1.186 412 A CA 1.831 53.844 52.037 -0.040 0.000 0.616 412 A CB -0.869 18.105 19.000 -0.044 0.000 0.823 412 A HN 0.716 nan 8.150 nan 0.000 0.442 413 N N 0.347 118.986 118.700 -0.102 0.000 2.036 413 N HA -0.174 4.566 4.740 0.000 0.000 0.195 413 N C 1.806 177.227 175.510 -0.148 0.000 1.037 413 N CA 1.955 54.934 53.050 -0.119 0.000 0.855 413 N CB -0.276 38.123 38.487 -0.146 0.000 1.033 413 N HN 0.489 nan 8.380 nan 0.000 0.423 414 L N -0.291 120.800 121.223 -0.220 0.000 2.083 414 L HA -0.182 4.159 4.340 0.000 0.000 0.209 414 L C 2.581 179.334 176.870 -0.196 0.000 1.083 414 L CA 1.219 55.888 54.840 -0.285 0.000 0.752 414 L CB -0.740 40.993 42.059 -0.544 0.000 0.899 414 L HN 0.271 nan 8.230 nan 0.000 0.433 415 Y N 1.406 121.563 120.300 -0.239 0.000 2.163 415 Y HA -0.234 4.317 4.550 0.000 0.000 0.288 415 Y C 2.178 178.001 175.900 -0.130 0.000 1.136 415 Y CA 1.951 59.944 58.100 -0.177 0.000 1.147 415 Y CB -0.426 37.942 38.460 -0.153 0.000 0.987 415 Y HN 0.195 nan 8.280 nan 0.000 0.509 416 N N -0.124 118.495 118.700 -0.135 0.000 2.520 416 N HA -0.106 4.634 4.740 0.000 0.000 0.185 416 N C 1.242 176.624 175.510 -0.214 0.000 1.068 416 N CA 0.855 53.786 53.050 -0.198 0.000 0.911 416 N CB -0.088 38.367 38.487 -0.052 0.000 0.961 416 N HN 0.316 nan 8.380 nan 0.000 0.446 417 K N -0.459 119.821 120.400 -0.200 0.000 2.404 417 K HA 0.118 4.438 4.320 0.000 0.000 0.194 417 K C 0.931 177.420 176.600 -0.184 0.000 1.023 417 K CA 0.298 56.484 56.287 -0.168 0.000 1.094 417 K CB 0.443 32.856 32.500 -0.145 0.000 0.841 417 K HN 0.229 nan 8.250 nan 0.000 0.523 418 G N 0.948 109.593 108.800 -0.258 0.000 2.176 418 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 418 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 418 G C 0.705 175.516 174.900 -0.148 0.000 0.979 418 G CA 0.297 45.265 45.100 -0.220 0.000 0.641 418 G HN 0.243 nan 8.290 nan 0.000 0.530 419 L N -0.670 120.469 121.223 -0.139 0.000 2.375 419 L HA 0.495 4.835 4.340 0.000 0.000 0.215 419 L C 1.280 178.147 176.870 -0.006 0.000 1.108 419 L CA 0.562 55.369 54.840 -0.056 0.000 0.830 419 L CB 0.132 42.153 42.059 -0.064 0.000 0.959 419 L HN 0.376 nan 8.230 nan 0.000 0.457 420 L N -1.386 119.768 121.223 -0.116 0.000 2.381 420 L HA 0.378 4.718 4.340 0.000 0.000 0.268 420 L C -0.176 176.685 176.870 -0.015 0.000 0.997 420 L CA -0.384 54.389 54.840 -0.111 0.000 0.818 420 L CB 2.021 43.841 42.059 -0.399 0.000 1.310 420 L HN -0.129 nan 8.230 nan 0.000 0.416 421 D N 2.751 123.104 120.400 -0.078 0.000 2.380 421 D HA 0.282 4.922 4.640 0.000 0.000 0.212 421 D C 0.415 176.535 176.300 -0.300 0.000 1.021 421 D CA 0.661 54.606 54.000 -0.092 0.000 0.884 421 D CB 1.440 42.209 40.800 -0.052 0.000 1.001 421 D HN 0.666 nan 8.370 nan 0.000 0.506 422 G N -0.075 108.308 108.800 -0.695 0.000 2.623 422 G HA2 0.440 4.400 3.960 0.000 0.000 0.290 422 G HA3 0.440 4.400 3.960 0.000 0.000 0.290 422 G C -1.654 172.914 174.900 -0.552 0.000 1.437 422 G CA -0.471 44.158 45.100 -0.784 0.000 0.798 422 G HN -0.083 nan 8.290 nan 0.000 0.488 423 V N 0.485 120.306 119.914 -0.155 0.000 2.435 423 V HA 0.752 4.872 4.120 0.000 0.000 0.290 423 V C 1.055 177.227 176.094 0.130 0.000 1.030 423 V CA 0.206 62.460 62.300 -0.076 0.000 0.881 423 V CB 1.160 32.753 31.823 -0.384 0.000 0.983 423 V HN 1.111 nan 8.190 nan 0.000 0.445 427 S N 1.526 117.252 115.700 0.042 0.000 3.783 427 S HA -0.130 4.340 4.470 0.000 0.000 0.360 427 S C -0.555 174.059 174.600 0.023 0.000 1.006 427 S CA 0.468 58.786 58.200 0.196 0.000 1.115 427 S CB -1.379 61.902 63.200 0.135 0.000 0.893 427 S HN 0.374 nan 8.310 nan 0.000 0.475 428 H N 1.131 120.377 119.070 0.293 0.000 3.118 428 H HA 0.430 4.986 4.556 0.000 0.000 0.266 428 H C 0.909 176.412 175.328 0.291 0.000 1.465 428 H CA 0.458 56.676 56.048 0.284 0.000 1.460 428 H CB -0.391 29.570 29.762 0.332 0.000 1.661 428 H HN 0.713 nan 8.280 nan 0.000 0.516 429 I N -0.138 120.571 120.570 0.232 0.000 3.436 429 I HA 0.500 4.671 4.170 0.000 0.000 0.296 429 I C 0.145 176.289 176.117 0.044 0.000 1.143 429 I CA -1.330 60.044 61.300 0.123 0.000 1.009 429 I CB 1.985 39.939 38.000 -0.077 0.000 1.301 429 I HN 0.190 nan 8.210 nan 0.000 0.503 430 N N 0.602 119.281 118.700 -0.034 0.000 2.906 430 N HA 0.504 5.244 4.740 0.000 0.000 0.327 430 N C -0.115 175.215 175.510 -0.300 0.000 1.344 430 N CA -0.377 52.623 53.050 -0.083 0.000 0.823 430 N CB 1.009 39.511 38.487 0.025 0.000 1.351 430 N HN 0.760 nan 8.380 nan 0.000 0.604 431 A N -1.358 121.129 122.820 -0.555 0.000 2.337 431 A HA 0.137 4.457 4.320 0.000 0.000 0.227 431 A C 0.337 177.381 177.584 -0.899 0.000 1.259 431 A CA -0.061 51.580 52.037 -0.660 0.000 0.870 431 A CB -0.820 17.902 19.000 -0.465 0.000 0.927 431 A HN 0.676 nan 8.150 nan 0.000 0.497 435 G N -0.108 108.704 108.800 0.021 0.000 2.500 435 G HA2 -0.245 3.715 3.960 0.000 0.000 0.209 435 G HA3 -0.245 3.715 3.960 0.000 0.000 0.209 435 G C -0.015 174.937 174.900 0.088 0.000 1.283 435 G CA 0.011 45.155 45.100 0.072 0.000 0.960 435 G HN 0.547 nan 8.290 nan 0.000 0.528 436 F N 1.789 121.719 119.950 -0.033 0.000 2.126 436 F HA 0.043 4.570 4.527 0.000 0.000 0.299 436 F C 2.590 178.367 175.800 -0.038 0.000 1.096 436 F CA 2.913 60.893 58.000 -0.033 0.000 1.255 436 F CB -0.001 38.954 39.000 -0.075 0.000 0.997 436 F HN 0.955 nan 8.300 nan 0.000 0.479 437 S N -0.564 115.134 115.700 -0.003 0.000 2.624 437 S HA 0.445 4.915 4.470 0.000 0.000 0.246 437 S C 0.635 175.043 174.600 -0.320 0.000 1.072 437 S CA -0.211 57.730 58.200 -0.431 0.000 1.045 437 S CB -0.528 62.434 63.200 -0.397 0.000 0.851 437 S HN 0.375 nan 8.310 nan 0.000 0.480 438 G N 1.117 109.811 108.800 -0.176 0.000 2.664 438 G HA2 0.389 4.349 3.960 0.000 0.000 0.242 438 G HA3 0.389 4.349 3.960 0.000 0.000 0.242 438 G C 0.724 175.547 174.900 -0.128 0.000 1.225 438 G CA -0.530 44.485 45.100 -0.143 0.000 0.849 438 G HN 0.348 nan 8.290 nan 0.000 0.581 439 I N -0.229 120.273 120.570 -0.112 0.000 2.335 439 I HA -0.190 3.980 4.170 0.000 0.000 0.251 439 I C 2.695 178.815 176.117 0.006 0.000 1.129 439 I CA 1.689 62.950 61.300 -0.065 0.000 1.402 439 I CB -0.305 37.650 38.000 -0.074 0.000 1.069 439 I HN 0.782 nan 8.210 nan 0.000 0.424 440 Q N 0.123 119.915 119.800 -0.013 0.000 2.020 440 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 440 Q C 2.009 178.010 176.000 0.001 0.000 0.982 440 Q CA 2.015 57.817 55.803 -0.001 0.000 0.838 440 Q CB -0.126 28.609 28.738 -0.005 0.000 0.899 440 Q HN 0.509 nan 8.270 nan 0.000 0.423 441 N N -0.436 118.254 118.700 -0.017 0.000 2.120 441 N HA -0.182 4.558 4.740 0.000 0.000 0.188 441 N C 1.494 177.006 175.510 0.002 0.000 1.024 441 N CA 1.209 54.248 53.050 -0.019 0.000 0.852 441 N CB -0.492 37.963 38.487 -0.053 0.000 1.003 441 N HN 0.369 nan 8.380 nan 0.000 0.424 442 Y N 1.818 122.027 120.300 -0.151 0.000 2.145 442 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 442 Y C 2.099 177.970 175.900 -0.048 0.000 1.145 442 Y CA 1.670 59.696 58.100 -0.124 0.000 1.148 442 Y CB 0.097 38.416 38.460 -0.236 0.000 0.981 442 Y HN -0.025 nan 8.280 nan 0.000 0.507 443 K N -0.398 120.085 120.400 0.139 0.000 2.155 443 K HA -0.077 4.243 4.320 0.000 0.000 0.203 443 K C 2.261 178.840 176.600 -0.035 0.000 1.052 443 K CA 0.843 57.168 56.287 0.064 0.000 0.948 443 K CB -0.256 32.286 32.500 0.070 0.000 0.728 443 K HN 0.361 nan 8.250 nan 0.000 0.448 444 A N 1.476 124.266 122.820 -0.050 0.000 1.972 444 A HA -0.097 4.223 4.320 0.000 0.000 0.219 444 A C 2.317 179.791 177.584 -0.184 0.000 1.169 444 A CA 1.795 53.777 52.037 -0.092 0.000 0.635 444 A CB -0.519 18.438 19.000 -0.072 0.000 0.810 444 A HN 0.321 nan 8.150 nan 0.000 0.446 445 A N -0.525 122.160 122.820 -0.224 0.000 1.898 445 A HA 0.109 4.429 4.320 0.000 0.000 0.214 445 A C 2.083 179.387 177.584 -0.468 0.000 1.183 445 A CA 1.447 53.233 52.037 -0.418 0.000 0.622 445 A CB -0.593 18.235 19.000 -0.286 0.000 0.824 445 A HN 0.694 nan 8.150 nan 0.000 0.444 446 L N -0.191 120.886 121.223 -0.244 0.000 2.012 446 L HA -0.212 4.128 4.340 0.000 0.000 0.210 446 L C 2.439 179.268 176.870 -0.069 0.000 1.073 446 L CA 2.840 57.627 54.840 -0.089 0.000 0.748 446 L CB -0.804 41.210 42.059 -0.074 0.000 0.891 446 L HN 0.466 nan 8.230 nan 0.000 0.431 447 Q N 0.117 119.859 119.800 -0.097 0.000 2.096 447 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 447 Q C 2.355 178.285 176.000 -0.117 0.000 0.982 447 Q CA 2.399 58.157 55.803 -0.074 0.000 0.850 447 Q CB -0.311 28.392 28.738 -0.059 0.000 0.901 447 Q HN 0.616 nan 8.270 nan 0.000 0.422 448 K N -1.485 118.779 120.400 -0.226 0.000 2.103 448 K HA -0.153 4.167 4.320 0.000 0.000 0.204 448 K C 1.642 178.111 176.600 -0.218 0.000 1.052 448 K CA 1.167 57.294 56.287 -0.265 0.000 0.945 448 K CB -0.173 32.091 32.500 -0.393 0.000 0.722 448 K HN 0.216 nan 8.250 nan 0.000 0.443 449 Y N 1.155 121.396 120.300 -0.099 0.000 2.163 449 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 449 Y C 2.168 177.995 175.900 -0.122 0.000 1.136 449 Y CA 0.570 58.603 58.100 -0.111 0.000 1.147 449 Y CB -0.327 38.075 38.460 -0.097 0.000 0.987 449 Y HN 0.021 nan 8.280 nan 0.000 0.509 450 I N 0.433 121.038 120.570 0.058 0.000 2.264 450 I HA -0.311 3.859 4.170 0.000 0.000 0.248 450 I C 1.418 177.505 176.117 -0.051 0.000 1.111 450 I CA 1.397 62.696 61.300 -0.002 0.000 1.382 450 I CB -1.015 36.993 38.000 0.013 0.000 1.060 450 I HN 0.305 nan 8.210 nan 0.000 0.418 451 N N 0.967 119.634 118.700 -0.055 0.000 2.520 451 N HA -0.072 4.668 4.740 0.000 0.000 0.185 451 N C 1.791 177.246 175.510 -0.090 0.000 1.068 451 N CA 0.666 53.677 53.050 -0.065 0.000 0.911 451 N CB -0.240 38.210 38.487 -0.061 0.000 0.961 451 N HN 0.425 nan 8.380 nan 0.000 0.446 452 I N -0.448 120.048 120.570 -0.123 0.000 2.493 452 I HA -0.147 4.023 4.170 0.000 0.000 0.254 452 I C 1.769 177.702 176.117 -0.306 0.000 1.160 452 I CA 1.133 62.321 61.300 -0.187 0.000 1.445 452 I CB -0.102 37.763 38.000 -0.225 0.000 1.086 452 I HN 0.270 nan 8.210 nan 0.000 0.433 453 G N -0.026 108.580 108.800 -0.322 0.000 2.278 453 G HA2 -0.257 3.703 3.960 0.000 0.000 0.210 453 G HA3 -0.257 3.703 3.960 0.000 0.000 0.210 453 G C 0.588 175.155 174.900 -0.554 0.000 1.000 453 G CA -0.071 44.821 45.100 -0.346 0.000 0.635 453 G HN 0.484 nan 8.290 nan 0.000 0.495 454 C N 0.844 119.631 119.300 -0.855 0.000 2.560 454 C HA 0.769 5.229 4.460 0.000 0.000 0.334 454 C C 0.625 175.487 174.990 -0.214 0.000 1.404 454 C CA -0.812 57.837 59.018 -0.614 0.000 2.410 454 C CB 0.677 28.060 27.740 -0.595 0.000 2.268 454 C HN 0.419 nan 8.230 nan 0.000 0.673 455 D N -0.571 119.774 120.400 -0.093 0.000 2.451 455 D HA 0.618 5.258 4.640 0.000 0.000 0.259 455 D C -0.484 175.856 176.300 0.067 0.000 1.201 455 D CA -0.014 54.004 54.000 0.030 0.000 1.028 455 D CB 1.486 42.370 40.800 0.140 0.000 1.095 455 D HN 0.503 nan 8.370 nan 0.000 0.539 456 V N 0.402 120.402 119.914 0.142 0.000 2.789 456 V HA 0.302 4.422 4.120 0.000 0.000 0.311 456 V C -0.612 175.577 176.094 0.158 0.000 1.073 456 V CA -0.684 61.708 62.300 0.152 0.000 0.921 456 V CB 2.131 34.001 31.823 0.078 0.000 1.009 456 V HN 0.363 nan 8.190 nan 0.000 0.426 457 Q N 3.088 122.949 119.800 0.102 0.000 2.356 457 Q HA 0.606 4.946 4.340 0.000 0.000 0.270 457 Q C -1.202 174.710 176.000 -0.147 0.000 1.058 457 Q CA -0.644 55.091 55.803 -0.114 0.000 0.802 457 Q CB 3.103 31.624 28.738 -0.361 0.000 1.303 457 Q HN 0.636 nan 8.270 nan 0.000 0.444 458 I N 2.422 122.877 120.570 -0.191 0.000 2.281 458 I HA 0.045 4.215 4.170 0.000 0.000 0.293 458 I C 1.222 177.231 176.117 -0.180 0.000 1.085 458 I CA 0.123 61.321 61.300 -0.170 0.000 1.257 458 I CB 0.757 38.636 38.000 -0.202 0.000 1.430 458 I HN 0.809 nan 8.210 nan 0.000 0.489 459 T N 0.793 115.230 114.554 -0.194 0.000 3.044 459 T HA 0.134 4.485 4.350 0.000 0.000 0.255 459 T C 0.865 175.452 174.700 -0.188 0.000 1.073 459 T CA 0.413 62.384 62.100 -0.215 0.000 1.125 459 T CB 0.062 68.755 68.868 -0.292 0.000 0.908 459 T HN 0.571 nan 8.240 nan 0.000 0.480 460 E N 0.856 120.883 120.200 -0.289 0.000 3.521 460 E HA 0.302 4.652 4.350 0.000 0.000 0.183 460 E C -0.950 175.491 176.600 -0.265 0.000 0.981 460 E CA -0.545 55.646 56.400 -0.348 0.000 1.349 460 E CB 0.569 29.597 29.700 -1.119 0.000 1.102 460 E HN 0.174 nan 8.360 nan 0.000 0.449 461 L N 3.275 124.447 121.223 -0.084 0.000 2.667 461 L HA 0.002 4.342 4.340 0.000 0.000 0.278 461 L C -0.503 176.448 176.870 0.134 0.000 1.217 461 L CA 0.833 55.657 54.840 -0.025 0.000 0.935 461 L CB -0.128 41.948 42.059 0.029 0.000 1.193 461 L HN 0.164 nan 8.230 nan 0.000 0.493 462 D N 4.420 124.901 120.400 0.135 0.000 2.602 462 D HA 0.517 5.157 4.640 0.000 0.000 0.236 462 D C -0.814 175.551 176.300 0.109 0.000 1.209 462 D CA -0.421 53.736 54.000 0.262 0.000 0.831 462 D CB 0.877 41.959 40.800 0.469 0.000 1.478 462 D HN 0.378 nan 8.370 nan 0.000 0.438 463 I N 0.760 121.378 120.570 0.080 0.000 2.542 463 I HA 0.213 4.383 4.170 0.000 0.000 0.278 463 I C -0.224 175.924 176.117 0.052 0.000 1.069 463 I CA -0.764 60.502 61.300 -0.057 0.000 1.100 463 I CB 1.661 39.457 38.000 -0.339 0.000 1.204 463 I HN 0.348 nan 8.210 nan 0.000 0.470 464 S N 2.944 118.687 115.700 0.072 0.000 2.549 464 S HA 0.095 4.565 4.470 0.000 0.000 0.279 464 S C 1.373 176.073 174.600 0.167 0.000 1.321 464 S CA -0.077 58.188 58.200 0.109 0.000 1.054 464 S CB 0.673 63.928 63.200 0.091 0.000 0.899 464 S HN 0.749 nan 8.310 nan 0.000 0.497 465 T N 1.188 115.854 114.554 0.187 0.000 3.169 465 T HA 0.240 4.591 4.350 0.000 0.000 0.250 465 T C 0.166 175.022 174.700 0.261 0.000 1.111 465 T CA 0.054 62.333 62.100 0.298 0.000 1.010 465 T CB -0.672 68.314 68.868 0.196 0.000 0.984 465 T HN 0.867 nan 8.240 nan 0.000 0.537 466 E N 1.743 122.049 120.200 0.177 0.000 2.210 466 E HA -0.240 4.111 4.350 0.000 0.000 0.201 466 E C -0.051 176.541 176.600 -0.013 0.000 1.339 466 E CA 0.259 56.697 56.400 0.063 0.000 0.699 466 E CB -1.851 27.889 29.700 0.065 0.000 1.126 466 E HN 0.598 nan 8.360 nan 0.000 0.355 467 N N -0.848 117.853 118.700 0.003 0.000 2.740 467 N HA -0.265 4.475 4.740 0.000 0.000 0.248 467 N C 0.639 176.132 175.510 -0.028 0.000 1.062 467 N CA 2.533 55.575 53.050 -0.014 0.000 0.704 467 N CB -1.244 37.225 38.487 -0.028 0.000 0.968 467 N HN 0.952 nan 8.380 nan 0.000 0.547 468 G N -0.787 108.006 108.800 -0.012 0.000 2.195 468 G HA2 -0.385 3.575 3.960 0.000 0.000 0.246 468 G HA3 -0.385 3.575 3.960 0.000 0.000 0.246 468 G C 0.796 175.649 174.900 -0.079 0.000 0.984 468 G CA 0.982 46.069 45.100 -0.021 0.000 0.633 468 G HN 0.680 nan 8.290 nan 0.000 0.525 469 K N -0.569 119.725 120.400 -0.176 0.000 2.097 469 K HA 0.111 4.431 4.320 0.000 0.000 0.206 469 K C 0.352 176.652 176.600 -0.499 0.000 1.049 469 K CA 0.877 56.932 56.287 -0.388 0.000 0.933 469 K CB -0.117 32.028 32.500 -0.591 0.000 0.717 469 K HN 0.321 nan 8.250 nan 0.000 0.442 470 F N 0.496 120.449 119.950 0.006 0.000 2.470 470 F HA 0.221 4.748 4.527 0.000 0.000 0.329 470 F C 0.647 176.456 175.800 0.015 0.000 1.072 470 F CA -1.073 56.933 58.000 0.010 0.000 0.989 470 F CB 1.528 40.534 39.000 0.009 0.000 1.193 470 F HN -0.071 nan 8.300 nan 0.000 0.481 471 S N 1.532 117.370 115.700 0.230 0.000 2.681 471 S HA 0.415 4.885 4.470 0.000 0.000 0.270 471 S C 0.971 175.646 174.600 0.125 0.000 1.209 471 S CA -0.758 57.521 58.200 0.131 0.000 0.988 471 S CB 0.657 63.914 63.200 0.094 0.000 1.006 471 S HN 0.655 nan 8.310 nan 0.000 0.558 472 L N 0.010 121.287 121.223 0.089 0.000 2.131 472 L HA -0.113 4.227 4.340 0.000 0.000 0.210 472 L C 2.911 179.819 176.870 0.063 0.000 1.092 472 L CA 1.115 56.000 54.840 0.076 0.000 0.759 472 L CB -0.614 41.478 42.059 0.055 0.000 0.903 472 L HN 0.663 nan 8.230 nan 0.000 0.435 473 Q N 0.372 120.205 119.800 0.055 0.000 2.123 473 Q HA -0.170 4.170 4.340 0.000 0.000 0.199 473 Q C 2.163 178.187 176.000 0.040 0.000 0.966 473 Q CA 1.552 57.380 55.803 0.041 0.000 0.845 473 Q CB -0.083 28.676 28.738 0.036 0.000 0.907 473 Q HN 0.543 nan 8.270 nan 0.000 0.439 474 Q N -0.298 119.534 119.800 0.054 0.000 2.084 474 Q HA -0.198 4.143 4.340 0.000 0.000 0.202 474 Q C 2.041 178.030 176.000 -0.019 0.000 0.978 474 Q CA 1.535 57.349 55.803 0.018 0.000 0.844 474 Q CB -0.177 28.588 28.738 0.046 0.000 0.898 474 Q HN 0.475 nan 8.270 nan 0.000 0.426 475 Q N 0.605 120.421 119.800 0.027 0.000 2.084 475 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 475 Q C 2.034 178.116 176.000 0.136 0.000 0.978 475 Q CA 1.394 57.231 55.803 0.056 0.000 0.844 475 Q CB -0.178 28.639 28.738 0.132 0.000 0.898 475 Q HN 0.376 nan 8.270 nan 0.000 0.426 476 A N 1.285 124.167 122.820 0.104 0.000 1.883 476 A HA -0.241 4.080 4.320 0.000 0.000 0.217 476 A C 1.686 179.312 177.584 0.069 0.000 1.186 476 A CA 1.856 53.946 52.037 0.088 0.000 0.624 476 A CB -0.728 18.289 19.000 0.027 0.000 0.822 476 A HN 0.534 nan 8.150 nan 0.000 0.444 477 D N -0.482 119.934 120.400 0.027 0.000 2.123 477 D HA -0.151 4.489 4.640 0.000 0.000 0.196 477 D C 1.889 178.176 176.300 -0.021 0.000 0.992 477 D CA 1.732 55.732 54.000 0.000 0.000 0.833 477 D CB -0.228 40.561 40.800 -0.018 0.000 0.954 477 D HN 0.418 nan 8.370 nan 0.000 0.455 478 K N -0.195 120.169 120.400 -0.061 0.000 2.097 478 K HA -0.102 4.218 4.320 0.000 0.000 0.205 478 K C 2.077 178.602 176.600 -0.125 0.000 1.050 478 K CA 0.846 57.042 56.287 -0.151 0.000 0.938 478 K CB -0.507 31.839 32.500 -0.256 0.000 0.718 478 K HN 0.177 nan 8.250 nan 0.000 0.442 479 Y N 0.805 121.075 120.300 -0.050 0.000 2.181 479 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 479 Y C 2.291 178.236 175.900 0.075 0.000 1.146 479 Y CA 1.640 59.757 58.100 0.028 0.000 1.164 479 Y CB 0.053 38.512 38.460 -0.000 0.000 0.982 479 Y HN 0.005 nan 8.280 nan 0.000 0.515 480 K N 0.011 120.512 120.400 0.168 0.000 2.026 480 K HA -0.215 4.105 4.320 0.000 0.000 0.208 480 K C 2.243 178.910 176.600 0.111 0.000 1.048 480 K CA 1.210 57.560 56.287 0.105 0.000 0.929 480 K CB -0.337 32.188 32.500 0.041 0.000 0.713 480 K HN 0.315 nan 8.250 nan 0.000 0.439 481 A N 0.587 123.429 122.820 0.037 0.000 1.933 481 A HA -0.102 4.218 4.320 0.000 0.000 0.218 481 A C 2.269 179.844 177.584 -0.015 0.000 1.175 481 A CA 1.372 53.409 52.037 -0.001 0.000 0.628 481 A CB -0.450 18.513 19.000 -0.061 0.000 0.814 481 A HN 0.143 nan 8.150 nan 0.000 0.444 482 V N -1.436 118.436 119.914 -0.071 0.000 2.270 482 V HA -0.206 3.914 4.120 0.000 0.000 0.245 482 V C 2.270 178.357 176.094 -0.012 0.000 1.043 482 V CA 1.959 64.148 62.300 -0.185 0.000 1.014 482 V CB -0.935 30.654 31.823 -0.389 0.000 0.645 482 V HN 0.585 nan 8.190 nan 0.000 0.447 483 F N 0.119 120.059 119.950 -0.016 0.000 2.161 483 F HA -0.255 4.272 4.527 0.000 0.000 0.300 483 F C 2.632 178.514 175.800 0.137 0.000 1.089 483 F CA 2.019 60.056 58.000 0.061 0.000 1.282 483 F CB -0.292 38.753 39.000 0.075 0.000 1.010 483 F HN 0.164 nan 8.300 nan 0.000 0.485 484 Q N 0.653 120.616 119.800 0.272 0.000 2.167 484 Q HA -0.105 4.236 4.340 0.000 0.000 0.202 484 Q C 2.069 178.167 176.000 0.164 0.000 0.970 484 Q CA 1.616 57.536 55.803 0.196 0.000 0.855 484 Q CB -0.387 28.425 28.738 0.124 0.000 0.911 484 Q HN 0.318 nan 8.270 nan 0.000 0.438 485 A N 0.100 122.999 122.820 0.131 0.000 1.930 485 A HA 0.011 4.331 4.320 0.000 0.000 0.217 485 A C 2.242 179.916 177.584 0.150 0.000 1.175 485 A CA 1.652 53.766 52.037 0.127 0.000 0.627 485 A CB -0.981 18.100 19.000 0.135 0.000 0.815 485 A HN 0.511 nan 8.150 nan 0.000 0.443 486 A N -0.684 122.223 122.820 0.145 0.000 1.929 486 A HA 0.110 4.430 4.320 0.000 0.000 0.216 486 A C 2.184 179.995 177.584 0.378 0.000 1.176 486 A CA 1.449 53.580 52.037 0.157 0.000 0.628 486 A CB -0.766 18.168 19.000 -0.111 0.000 0.816 486 A HN 0.324 nan 8.150 nan 0.000 0.444 487 V N 0.899 121.063 119.914 0.417 0.000 2.295 487 V HA -0.261 3.859 4.120 0.000 0.000 0.246 487 V C 2.146 178.412 176.094 0.287 0.000 1.049 487 V CA 2.368 64.875 62.300 0.345 0.000 1.024 487 V CB -0.826 31.065 31.823 0.114 0.000 0.648 487 V HN 0.497 nan 8.190 nan 0.000 0.447 488 D N -0.081 120.442 120.400 0.205 0.000 2.149 488 D HA -0.138 4.502 4.640 0.000 0.000 0.198 488 D C 2.080 178.478 176.300 0.163 0.000 0.990 488 D CA 1.099 55.196 54.000 0.161 0.000 0.839 488 D CB -0.198 40.672 40.800 0.117 0.000 0.948 488 D HN 0.262 nan 8.370 nan 0.000 0.460 489 I N 1.206 121.879 120.570 0.171 0.000 2.252 489 I HA -0.198 3.972 4.170 0.000 0.000 0.245 489 I C 1.736 177.955 176.117 0.171 0.000 1.102 489 I CA 1.027 62.414 61.300 0.145 0.000 1.385 489 I CB -0.919 37.161 38.000 0.133 0.000 1.064 489 I HN -0.032 nan 8.210 nan 0.000 0.414 490 N N 1.026 119.878 118.700 0.253 0.000 2.223 490 N HA -0.150 4.591 4.740 0.000 0.000 0.185 490 N C 1.859 177.483 175.510 0.189 0.000 1.016 490 N CA 0.967 54.167 53.050 0.249 0.000 0.863 490 N CB -0.286 38.428 38.487 0.379 0.000 0.983 490 N HN 0.350 nan 8.380 nan 0.000 0.429 491 R N -0.655 119.977 120.500 0.219 0.000 2.235 491 R HA 0.092 4.432 4.340 0.000 0.000 0.213 491 R C 1.281 177.643 176.300 0.104 0.000 1.059 491 R CA 0.889 57.086 56.100 0.160 0.000 0.997 491 R CB 0.079 30.486 30.300 0.179 0.000 0.884 491 R HN 0.183 nan 8.270 nan 0.000 0.462 492 T N -1.110 113.503 114.554 0.098 0.000 3.608 492 T HA 0.141 4.491 4.350 0.000 0.000 0.213 492 T C 0.350 175.086 174.700 0.060 0.000 0.897 492 T CA 0.213 62.355 62.100 0.071 0.000 1.533 492 T CB 0.374 69.283 68.868 0.069 0.000 1.504 492 T HN 0.054 nan 8.240 nan 0.000 0.446 493 S N -1.357 114.379 115.700 0.059 0.000 2.565 493 S HA 0.561 5.031 4.470 0.000 0.000 0.269 493 S C -1.076 173.551 174.600 0.046 0.000 1.153 493 S CA -0.184 58.044 58.200 0.047 0.000 0.835 493 S CB 1.376 64.595 63.200 0.032 0.000 1.122 493 S HN 0.379 nan 8.310 nan 0.000 0.462 494 S N 1.030 116.754 115.700 0.040 0.000 4.690 494 S HA -0.000 4.470 4.470 0.000 0.000 0.041 494 S C 0.484 175.104 174.600 0.033 0.000 0.865 494 S CA 0.217 58.441 58.200 0.039 0.000 0.908 494 S CB -0.820 62.402 63.200 0.037 0.000 0.345 494 S HN 0.671 nan 8.310 nan 0.000 0.803 495 K N 1.735 122.151 120.400 0.027 0.000 2.183 495 K HA 0.414 4.734 4.320 0.000 0.000 0.218 495 K C 1.151 177.769 176.600 0.029 0.000 1.025 495 K CA 0.820 57.125 56.287 0.029 0.000 0.944 495 K CB -0.300 32.214 32.500 0.022 0.000 0.936 495 K HN 0.236 nan 8.250 nan 0.000 0.460 496 G N 1.619 110.422 108.800 0.006 0.000 2.467 496 G HA2 0.239 4.199 3.960 0.000 0.000 0.257 496 G HA3 0.239 4.199 3.960 0.000 0.000 0.257 496 G C -0.742 174.188 174.900 0.050 0.000 1.227 496 G CA -0.197 44.907 45.100 0.006 0.000 0.835 496 G HN 0.147 nan 8.290 nan 0.000 0.556 497 K N 0.250 120.698 120.400 0.081 0.000 2.480 497 K HA 0.400 4.720 4.320 0.000 0.000 0.258 497 K C -1.021 175.666 176.600 0.145 0.000 0.990 497 K CA -0.906 55.456 56.287 0.125 0.000 0.857 497 K CB 2.390 34.974 32.500 0.142 0.000 1.384 497 K HN 0.229 nan 8.250 nan 0.000 0.446 498 V N 2.333 122.356 119.914 0.181 0.000 2.389 498 V HA 0.083 4.203 4.120 0.000 0.000 0.264 498 V C 1.311 177.545 176.094 0.234 0.000 1.049 498 V CA 0.103 62.487 62.300 0.140 0.000 0.932 498 V CB 0.484 32.328 31.823 0.035 0.000 1.011 498 V HN 0.975 nan 8.190 nan 0.000 0.475 499 T N 1.167 115.843 114.554 0.202 0.000 3.069 499 T HA 0.584 4.935 4.350 0.000 0.000 0.252 499 T C 0.358 175.222 174.700 0.273 0.000 1.053 499 T CA 0.441 62.706 62.100 0.275 0.000 0.964 499 T CB 0.447 69.476 68.868 0.269 0.000 1.005 499 T HN 0.865 nan 8.240 nan 0.000 0.532 500 A N 0.412 123.296 122.820 0.106 0.000 2.566 500 A HA 0.681 5.001 4.320 0.000 0.000 0.297 500 A C -1.475 175.959 177.584 -0.250 0.000 1.059 500 A CA -0.717 51.357 52.037 0.062 0.000 0.691 500 A CB 1.788 20.889 19.000 0.169 0.000 1.282 500 A HN 0.254 nan 8.150 nan 0.000 0.401 501 V N 0.861 120.591 119.914 -0.306 0.000 2.443 501 V HA 0.489 4.609 4.120 0.000 0.000 0.293 501 V C -0.589 175.439 176.094 -0.109 0.000 1.021 501 V CA -0.499 61.533 62.300 -0.446 0.000 0.848 501 V CB 1.044 32.265 31.823 -1.003 0.000 0.998 501 V HN 1.035 nan 8.190 nan 0.000 0.424 502 C N 4.645 123.914 119.300 -0.052 0.000 2.498 502 C HA 0.768 5.228 4.460 0.000 0.000 0.316 502 C C 0.169 175.230 174.990 0.118 0.000 1.209 502 C CA -0.939 58.122 59.018 0.073 0.000 1.518 502 C CB 1.463 29.235 27.740 0.053 0.000 2.147 502 C HN 0.781 nan 8.230 nan 0.000 0.483 503 V N 0.261 120.285 119.914 0.183 0.000 2.532 503 V HA 0.500 4.620 4.120 0.000 0.000 0.295 503 V C -0.048 176.187 176.094 0.236 0.000 1.041 503 V CA -0.591 61.862 62.300 0.254 0.000 0.926 503 V CB 1.466 33.502 31.823 0.356 0.000 0.992 503 V HN 1.037 nan 8.190 nan 0.000 0.457 504 W N 4.900 126.234 121.300 0.057 0.000 1.496 504 W HA 0.594 5.254 4.660 0.000 0.000 0.422 504 W C 0.404 176.968 176.519 0.076 0.000 0.638 504 W CA 0.494 57.851 57.345 0.020 0.000 2.105 504 W CB 0.138 29.650 29.460 0.087 0.000 1.639 504 W HN 1.197 nan 8.180 nan 0.000 0.304 505 G N 2.607 111.346 108.800 -0.102 0.000 2.345 505 G HA2 -0.081 3.879 3.960 0.000 0.000 0.310 505 G HA3 -0.081 3.879 3.960 0.000 0.000 0.310 505 G C -2.791 172.079 174.900 -0.050 0.000 1.476 505 G CA -0.722 44.309 45.100 -0.114 0.000 0.978 505 G HN -0.116 nan 8.290 nan 0.000 0.656 506 P HA 0.135 nan 4.420 nan 0.000 0.226 506 P C 0.343 177.754 177.300 0.185 0.000 1.160 506 P CA 1.016 64.125 63.100 0.016 0.000 0.837 506 P CB 0.347 32.015 31.700 -0.054 0.000 0.860 507 N N -1.989 116.803 118.700 0.153 0.000 3.020 507 N HA 0.100 4.840 4.740 0.000 0.000 0.248 507 N C -0.223 175.379 175.510 0.153 0.000 1.480 507 N CA -0.556 52.617 53.050 0.205 0.000 0.874 507 N CB -0.474 38.112 38.487 0.166 0.000 1.433 507 N HN -0.444 nan 8.380 nan 0.000 0.530 508 D N -0.630 119.857 120.400 0.146 0.000 2.371 508 D HA 0.120 4.761 4.640 0.000 0.000 0.221 508 D C 1.051 177.409 176.300 0.096 0.000 0.986 508 D CA 0.954 55.028 54.000 0.124 0.000 0.899 508 D CB -0.188 40.678 40.800 0.110 0.000 0.902 508 D HN 0.650 nan 8.370 nan 0.000 0.530 509 A N -0.036 122.834 122.820 0.082 0.000 2.275 509 A HA 0.071 4.391 4.320 0.000 0.000 0.212 509 A C 0.742 178.360 177.584 0.057 0.000 1.201 509 A CA 0.018 52.092 52.037 0.061 0.000 0.843 509 A CB 0.191 19.218 19.000 0.046 0.000 0.873 509 A HN 0.011 nan 8.150 nan 0.000 0.492 510 N N 0.496 119.237 118.700 0.069 0.000 2.703 510 N HA 0.121 4.861 4.740 0.000 0.000 0.283 510 N C -1.045 174.517 175.510 0.087 0.000 1.851 510 N CA 0.141 53.223 53.050 0.054 0.000 0.826 510 N CB 1.230 39.725 38.487 0.014 0.000 1.239 510 N HN 0.200 nan 8.380 nan 0.000 0.495 511 T N -0.266 114.371 114.554 0.140 0.000 2.886 511 T HA 0.240 4.591 4.350 0.000 0.000 0.292 511 T C 0.816 175.699 174.700 0.305 0.000 1.012 511 T CA -0.694 61.552 62.100 0.243 0.000 0.982 511 T CB 0.662 69.671 68.868 0.235 0.000 1.018 511 T HN 0.364 nan 8.240 nan 0.000 0.451 512 W N 5.601 126.976 121.300 0.123 0.000 2.848 512 W HA 0.112 4.773 4.660 0.000 0.000 0.241 512 W C 0.270 176.846 176.519 0.094 0.000 1.289 512 W CA 0.117 57.533 57.345 0.119 0.000 1.396 512 W CB -1.133 28.438 29.460 0.185 0.000 1.138 512 W HN 0.583 nan 8.180 nan 0.000 0.677 513 L N 1.294 122.371 121.223 -0.243 0.000 2.529 513 L HA 0.389 4.729 4.340 0.000 0.000 0.223 513 L C 1.061 177.841 176.870 -0.150 0.000 1.113 513 L CA 0.735 55.328 54.840 -0.413 0.000 0.861 513 L CB -0.816 41.045 42.059 -0.330 0.000 1.012 513 L HN 0.069 nan 8.230 nan 0.000 0.461 514 G N -0.609 108.174 108.800 -0.029 0.000 2.907 514 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 514 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 514 G C 0.339 175.254 174.900 0.025 0.000 1.115 514 G CA -0.241 44.859 45.100 0.000 0.000 0.760 514 G HN -0.040 nan 8.290 nan 0.000 0.620 515 S N 0.785 116.508 115.700 0.039 0.000 2.419 515 S HA -0.198 4.272 4.470 0.000 0.000 0.235 515 S C 2.490 177.115 174.600 0.041 0.000 1.019 515 S CA 1.987 60.216 58.200 0.049 0.000 0.982 515 S CB -0.108 63.118 63.200 0.043 0.000 0.789 515 S HN 0.986 nan 8.310 nan 0.000 0.490 516 Q N 1.301 121.116 119.800 0.025 0.000 2.364 516 Q HA -0.015 4.325 4.340 0.000 0.000 0.207 516 Q C 0.505 176.522 176.000 0.028 0.000 0.970 516 Q CA 1.075 56.891 55.803 0.021 0.000 0.888 516 Q CB -0.514 28.228 28.738 0.006 0.000 0.951 516 Q HN 0.456 nan 8.270 nan 0.000 0.469 517 N N 1.424 120.143 118.700 0.031 0.000 2.322 517 N HA 0.171 4.911 4.740 0.000 0.000 0.194 517 N C -0.016 175.546 175.510 0.087 0.000 1.126 517 N CA 0.713 53.794 53.050 0.050 0.000 0.845 517 N CB 0.277 38.779 38.487 0.024 0.000 0.976 517 N HN 0.365 nan 8.380 nan 0.000 0.475 518 A N 1.930 124.802 122.820 0.086 0.000 1.860 518 A HA -0.151 4.169 4.320 0.000 0.000 0.246 518 A C -1.587 176.084 177.584 0.146 0.000 1.217 518 A CA 0.082 52.183 52.037 0.106 0.000 0.766 518 A CB -0.615 18.440 19.000 0.092 0.000 1.122 518 A HN 0.205 nan 8.150 nan 0.000 0.316 519 P HA 0.328 nan 4.420 nan 0.000 0.267 519 P C 0.276 177.776 177.300 0.333 0.000 1.289 519 P CA 0.241 63.479 63.100 0.230 0.000 0.866 519 P CB 0.378 32.212 31.700 0.224 0.000 1.309 520 L N -1.679 119.709 121.223 0.275 0.000 2.242 520 L HA 0.417 4.758 4.340 0.000 0.000 0.261 520 L C 1.610 178.517 176.870 0.060 0.000 1.052 520 L CA -1.041 53.963 54.840 0.274 0.000 0.972 520 L CB 0.450 42.669 42.059 0.266 0.000 1.562 520 L HN -0.342 nan 8.230 nan 0.000 0.509 521 L N -0.663 120.543 121.223 -0.028 0.000 2.446 521 L HA 0.172 4.512 4.340 0.000 0.000 0.219 521 L C -0.460 176.072 176.870 -0.564 0.000 1.116 521 L CA 0.678 55.293 54.840 -0.376 0.000 0.844 521 L CB 0.077 41.899 42.059 -0.395 0.000 0.970 521 L HN 0.233 nan 8.230 nan 0.000 0.457 522 F N -0.420 119.556 119.950 0.043 0.000 2.577 522 F HA 0.314 4.842 4.527 0.000 0.000 0.318 522 F C 0.423 176.238 175.800 0.025 0.000 1.065 522 F CA -1.423 56.583 58.000 0.010 0.000 0.929 522 F CB 0.947 39.949 39.000 0.004 0.000 1.237 522 F HN -0.106 nan 8.300 nan 0.000 0.468 523 N N 0.908 119.713 118.700 0.175 0.000 2.495 523 N HA 0.379 5.120 4.740 0.000 0.000 0.294 523 N C 0.657 176.236 175.510 0.114 0.000 1.276 523 N CA -0.155 52.964 53.050 0.115 0.000 0.973 523 N CB -0.018 38.512 38.487 0.071 0.000 1.143 523 N HN 0.631 nan 8.380 nan 0.000 0.589 524 A N -1.028 121.839 122.820 0.078 0.000 2.178 524 A HA -0.093 4.227 4.320 0.000 0.000 0.218 524 A C 1.035 178.648 177.584 0.048 0.000 1.157 524 A CA 1.161 53.235 52.037 0.061 0.000 0.689 524 A CB -1.066 17.963 19.000 0.048 0.000 0.787 524 A HN 0.758 nan 8.150 nan 0.000 0.465 525 N N 0.043 118.773 118.700 0.051 0.000 2.238 525 N HA 0.086 4.827 4.740 0.000 0.000 0.222 525 N C -0.211 175.319 175.510 0.033 0.000 1.133 525 N CA -0.029 53.041 53.050 0.033 0.000 0.854 525 N CB 0.201 38.704 38.487 0.027 0.000 1.041 525 N HN 0.303 nan 8.380 nan 0.000 0.510 526 N N 0.265 119.000 118.700 0.058 0.000 2.741 526 N HA -0.209 4.531 4.740 0.000 0.000 0.251 526 N C -0.947 174.639 175.510 0.127 0.000 1.112 526 N CA 0.887 53.964 53.050 0.044 0.000 0.750 526 N CB -1.185 37.251 38.487 -0.086 0.000 1.119 526 N HN 0.563 nan 8.380 nan 0.000 0.561 527 Q N 0.438 120.324 119.800 0.144 0.000 2.259 527 Q HA 0.402 4.743 4.340 0.000 0.000 0.249 527 Q C -2.326 173.756 176.000 0.137 0.000 0.914 527 Q CA -1.538 54.333 55.803 0.113 0.000 0.904 527 Q CB 0.702 29.468 28.738 0.046 0.000 1.213 527 Q HN 0.052 nan 8.270 nan 0.000 0.428 528 P HA 0.010 nan 4.420 nan 0.000 0.268 528 P C -0.780 176.410 177.300 -0.184 0.000 1.204 528 P CA 0.166 63.065 63.100 -0.334 0.000 0.768 528 P CB 0.672 32.129 31.700 -0.405 0.000 0.842 529 K N 4.259 124.521 120.400 -0.230 0.000 2.148 529 K HA 0.273 4.594 4.320 0.000 0.000 0.239 529 K C -1.542 175.016 176.600 -0.069 0.000 1.018 529 K CA -1.724 54.498 56.287 -0.108 0.000 0.923 529 K CB -0.307 32.130 32.500 -0.105 0.000 1.117 529 K HN 0.171 nan 8.250 nan 0.000 0.477 530 P HA -0.238 nan 4.420 nan 0.000 0.217 530 P C 0.636 177.899 177.300 -0.063 0.000 1.148 530 P CA 1.416 64.499 63.100 -0.028 0.000 0.828 530 P CB 0.092 31.790 31.700 -0.004 0.000 0.783 531 A N -1.481 121.281 122.820 -0.098 0.000 1.933 531 A HA -0.236 4.084 4.320 0.000 0.000 0.218 531 A C 2.276 179.670 177.584 -0.317 0.000 1.175 531 A CA 1.534 53.459 52.037 -0.185 0.000 0.628 531 A CB -1.844 16.962 19.000 -0.324 0.000 0.814 531 A HN 0.212 nan 8.150 nan 0.000 0.444 532 Y N 1.430 121.470 120.300 -0.435 0.000 2.200 532 Y HA -0.200 4.350 4.550 0.000 0.000 0.290 532 Y C 2.140 177.861 175.900 -0.300 0.000 1.137 532 Y CA 1.988 59.802 58.100 -0.477 0.000 1.163 532 Y CB -0.216 37.868 38.460 -0.626 0.000 0.988 532 Y HN 0.331 nan 8.280 nan 0.000 0.518 533 N N 0.814 119.470 118.700 -0.073 0.000 2.149 533 N HA -0.211 4.529 4.740 0.000 0.000 0.188 533 N C 1.945 177.351 175.510 -0.174 0.000 1.019 533 N CA 1.440 54.435 53.050 -0.092 0.000 0.857 533 N CB -0.756 37.731 38.487 0.002 0.000 0.997 533 N HN 0.557 nan 8.380 nan 0.000 0.426 534 A N 0.770 123.488 122.820 -0.169 0.000 1.873 534 A HA -0.059 4.262 4.320 0.000 0.000 0.215 534 A C 2.506 179.970 177.584 -0.200 0.000 1.186 534 A CA 1.303 53.261 52.037 -0.131 0.000 0.616 534 A CB -0.805 18.149 19.000 -0.076 0.000 0.823 534 A HN 0.108 nan 8.150 nan 0.000 0.442 535 V N -0.152 119.548 119.914 -0.356 0.000 2.515 535 V HA -0.178 3.942 4.120 0.000 0.000 0.250 535 V C 2.829 178.691 176.094 -0.387 0.000 1.058 535 V CA 1.657 63.666 62.300 -0.485 0.000 1.064 535 V CB -0.927 30.339 31.823 -0.928 0.000 0.675 535 V HN 0.597 nan 8.190 nan 0.000 0.461 536 A N 0.136 122.655 122.820 -0.503 0.000 2.209 536 A HA -0.053 4.267 4.320 0.000 0.000 0.212 536 A C 2.226 179.712 177.584 -0.164 0.000 1.158 536 A CA 1.371 53.163 52.037 -0.409 0.000 0.742 536 A CB -0.313 18.383 19.000 -0.507 0.000 0.790 536 A HN 0.664 nan 8.150 nan 0.000 0.472 537 S N -1.547 114.080 115.700 -0.122 0.000 2.539 537 S HA 0.247 4.717 4.470 0.000 0.000 0.221 537 S C 1.390 175.976 174.600 -0.023 0.000 0.987 537 S CA 0.095 58.271 58.200 -0.040 0.000 0.929 537 S CB -0.456 62.723 63.200 -0.036 0.000 0.832 537 S HN 0.376 nan 8.310 nan 0.000 0.492 538 I N 1.310 121.859 120.570 -0.035 0.000 2.333 538 I HA 0.102 4.272 4.170 0.000 0.000 0.246 538 I C 0.170 176.253 176.117 -0.058 0.000 1.106 538 I CA 0.760 62.051 61.300 -0.015 0.000 1.411 538 I CB 0.129 38.169 38.000 0.066 0.000 1.082 538 I HN 0.302 nan 8.210 nan 0.000 0.420 539 I N 3.085 123.587 120.570 -0.114 0.000 2.312 539 I HA 0.248 4.418 4.170 0.000 0.000 0.290 539 I C -2.182 174.007 176.117 0.120 0.000 1.008 539 I CA -2.501 58.749 61.300 -0.083 0.000 1.226 539 I CB 0.186 38.034 38.000 -0.254 0.000 1.371 539 I HN -0.121 nan 8.210 nan 0.000 0.468 540 P HA 0.055 nan 4.420 nan 0.000 0.271 540 P C 0.643 177.680 177.300 -0.439 0.000 1.216 540 P CA -0.176 62.844 63.100 -0.134 0.000 0.776 540 P CB 0.957 32.585 31.700 -0.120 0.000 0.881 541 Q N 2.854 122.110 119.800 -0.906 0.000 2.197 541 Q HA -0.273 4.067 4.340 0.000 0.000 0.211 541 Q C 1.726 177.167 176.000 -0.931 0.000 0.993 541 Q CA 2.820 57.577 55.803 -1.743 0.000 0.883 541 Q CB -0.440 27.562 28.738 -1.228 0.000 0.916 541 Q HN 0.580 nan 8.270 nan 0.000 0.418 542 S N -0.675 114.745 115.700 -0.467 0.000 2.469 542 S HA -0.141 4.329 4.470 0.000 0.000 0.238 542 S C 1.215 175.738 174.600 -0.128 0.000 0.998 542 S CA 1.266 59.322 58.200 -0.239 0.000 0.957 542 S CB -0.109 63.004 63.200 -0.145 0.000 0.764 542 S HN 0.525 nan 8.310 nan 0.000 0.514 543 E N -0.366 119.775 120.200 -0.099 0.000 2.479 543 E HA 0.075 4.425 4.350 0.000 0.000 0.193 543 E C -0.376 176.385 176.600 0.269 0.000 1.049 543 E CA -0.462 55.996 56.400 0.097 0.000 0.870 543 E CB 0.099 29.905 29.700 0.177 0.000 0.944 543 E HN 0.554 nan 8.360 nan 0.000 0.492 544 W N 1.635 122.932 121.300 -0.005 0.000 2.089 544 W HA 0.340 5.000 4.660 0.000 0.000 0.355 544 W C 1.024 177.575 176.519 0.053 0.000 1.305 544 W CA -0.140 57.208 57.345 0.005 0.000 1.281 544 W CB -0.019 29.443 29.460 0.002 0.000 1.183 544 W HN -0.057 nan 8.180 nan 0.000 0.604 545 G N -0.008 108.982 108.800 0.317 0.000 2.815 545 G HA2 0.256 4.216 3.960 0.000 0.000 0.305 545 G HA3 0.256 4.216 3.960 0.000 0.000 0.305 545 G C -1.745 173.267 174.900 0.187 0.000 1.277 545 G CA -0.718 44.518 45.100 0.225 0.000 0.795 545 G HN 0.198 nan 8.290 nan 0.000 0.528 546 D N -0.085 120.279 120.400 -0.059 0.000 2.380 546 D HA 0.430 5.070 4.640 0.000 0.000 0.230 546 D C 1.587 177.752 176.300 -0.224 0.000 1.154 546 D CA 0.316 54.050 54.000 -0.444 0.000 0.859 546 D CB 0.916 41.275 40.800 -0.735 0.000 1.045 546 D HN 0.448 nan 8.370 nan 0.000 0.495 547 G N 3.855 112.577 108.800 -0.130 0.000 2.475 547 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 547 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 547 G C 1.281 176.132 174.900 -0.082 0.000 1.125 547 G CA 0.276 45.341 45.100 -0.057 0.000 0.755 547 G HN 0.469 nan 8.290 nan 0.000 0.565 548 N N 0.816 119.433 118.700 -0.139 0.000 2.461 548 N HA 0.008 4.748 4.740 0.000 0.000 0.188 548 N C 0.241 175.679 175.510 -0.119 0.000 1.134 548 N CA 0.316 53.296 53.050 -0.117 0.000 0.878 548 N CB 0.213 38.632 38.487 -0.113 0.000 0.972 548 N HN 0.247 nan 8.380 nan 0.000 0.456 549 N N 0.831 119.448 118.700 -0.137 0.000 2.687 549 N HA 0.160 4.900 4.740 0.000 0.000 0.275 549 N C -2.767 172.697 175.510 -0.076 0.000 1.789 549 N CA -0.611 52.379 53.050 -0.100 0.000 0.806 549 N CB 2.193 40.615 38.487 -0.110 0.000 1.256 549 N HN 0.125 nan 8.380 nan 0.000 0.500 550 P HA 0.159 nan 4.420 nan 0.000 0.272 550 P C 0.002 177.292 177.300 -0.016 0.000 1.230 550 P CA -0.180 62.905 63.100 -0.026 0.000 0.788 550 P CB 1.138 32.834 31.700 -0.007 0.000 0.949 551 A N 0.000 122.815 122.820 -0.008 0.000 2.254 551 A HA 0.000 4.320 4.320 0.000 0.000 0.244 551 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 551 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486