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 2wys_1_A 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 XXXXXXYAAN 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 0.000 176.387 176.300 0.145 0.000 2.045 33 D CA 0.000 54.059 54.000 0.098 0.000 0.868 33 D CB 0.000 40.860 40.800 0.101 0.000 0.688 34 Y N 2.368 122.682 120.300 0.024 0.000 2.377 34 Y HA 0.457 5.007 4.550 0.000 0.000 0.339 34 Y C -0.453 175.474 175.900 0.046 0.000 1.011 34 Y CA -0.322 57.797 58.100 0.031 0.000 1.093 34 Y CB 1.661 40.145 38.460 0.041 0.000 1.201 34 Y HN -0.229 nan 8.280 nan 0.000 0.455 35 E N 3.750 123.636 120.200 -0.523 0.000 2.204 35 E HA 0.424 4.774 4.350 0.000 0.000 0.276 35 E C -0.220 176.144 176.600 -0.393 0.000 0.974 35 E CA -0.370 55.820 56.400 -0.350 0.000 0.815 35 E CB 1.472 30.970 29.700 -0.338 0.000 1.119 35 E HN 0.683 nan 8.360 nan 0.000 0.393 36 V N 0.891 120.714 119.914 -0.152 0.000 3.371 36 V HA 0.311 4.431 4.120 0.000 0.000 0.246 36 V C 0.050 175.988 176.094 -0.261 0.000 1.303 36 V CA -0.110 62.131 62.300 -0.098 0.000 1.156 36 V CB 0.993 32.876 31.823 0.100 0.000 0.929 36 V HN 0.288 nan 8.190 nan 0.000 0.459 37 V N 2.025 121.813 119.914 -0.210 0.000 2.482 37 V HA 0.507 4.627 4.120 0.000 0.000 0.295 37 V C -1.083 175.003 176.094 -0.013 0.000 1.026 37 V CA -0.330 61.839 62.300 -0.218 0.000 0.856 37 V CB 1.149 32.874 31.823 -0.163 0.000 1.001 37 V HN 0.619 nan 8.190 nan 0.000 0.424 38 H N 3.782 122.765 119.070 -0.146 0.000 2.791 38 H HA 0.381 4.937 4.556 0.000 0.000 0.272 38 H C -1.347 173.926 175.328 -0.092 0.000 1.188 38 H CA -0.720 55.276 56.048 -0.085 0.000 1.436 38 H CB 0.954 30.658 29.762 -0.097 0.000 1.467 38 H HN 0.612 nan 8.280 nan 0.000 0.500 39 D N 3.262 123.581 120.400 -0.135 0.000 2.373 39 D HA 0.037 4.677 4.640 0.000 0.000 0.227 39 D C 1.401 177.447 176.300 -0.424 0.000 1.091 39 D CA -0.115 53.689 54.000 -0.328 0.000 0.840 39 D CB 2.051 42.685 40.800 -0.278 0.000 1.060 39 D HN 0.687 nan 8.370 nan 0.000 0.502 40 T N -0.539 113.733 114.554 -0.470 0.000 3.040 40 T HA 0.033 4.384 4.350 0.000 0.000 0.252 40 T C 0.949 175.645 174.700 -0.006 0.000 1.064 40 T CA -0.006 61.933 62.100 -0.269 0.000 1.110 40 T CB -0.129 68.545 68.868 -0.323 0.000 0.921 40 T HN 0.323 nan 8.240 nan 0.000 0.480 41 F N 0.750 120.572 119.950 -0.213 0.000 2.795 41 F HA -0.153 4.374 4.527 0.000 0.000 0.297 41 F C 1.034 176.727 175.800 -0.178 0.000 0.699 41 F CA 0.453 58.322 58.000 -0.218 0.000 1.384 41 F CB -2.253 36.541 39.000 -0.342 0.000 1.672 41 F HN 0.157 nan 8.300 nan 0.000 0.345 42 E N 0.469 120.645 120.200 -0.039 0.000 2.118 42 E HA -0.101 4.249 4.350 0.000 0.000 0.195 42 E C 2.159 178.748 176.600 -0.018 0.000 0.992 42 E CA 1.935 58.311 56.400 -0.041 0.000 0.804 42 E CB -0.206 29.457 29.700 -0.063 0.000 0.741 42 E HN 0.471 nan 8.360 nan 0.000 0.458 43 V N -0.407 119.499 119.914 -0.014 0.000 2.996 43 V HA 0.148 4.268 4.120 0.000 0.000 0.235 43 V C 0.598 176.713 176.094 0.036 0.000 1.205 43 V CA 0.135 62.441 62.300 0.011 0.000 1.225 43 V CB 0.076 31.904 31.823 0.008 0.000 0.995 43 V HN 0.039 nan 8.190 nan 0.000 0.484 44 N N -0.396 118.314 118.700 0.017 0.000 2.381 44 N HA 0.427 5.167 4.740 0.000 0.000 0.294 44 N C -0.430 175.121 175.510 0.069 0.000 1.216 44 N CA -0.662 52.370 53.050 -0.031 0.000 0.803 44 N CB 1.499 39.940 38.487 -0.078 0.000 1.372 44 N HN 0.010 nan 8.380 nan 0.000 0.500 45 F N 0.844 120.542 119.950 -0.420 0.000 2.802 45 F HA 0.027 4.555 4.527 0.000 0.000 0.302 45 F C 0.382 176.201 175.800 0.032 0.000 1.211 45 F CA -0.249 57.690 58.000 -0.102 0.000 1.431 45 F CB -1.087 37.858 39.000 -0.092 0.000 1.114 45 F HN 0.344 nan 8.300 nan 0.000 0.567 46 D N -0.160 120.311 120.400 0.120 0.000 2.860 46 D HA -0.202 4.439 4.640 0.000 0.000 0.229 46 D C 1.414 177.918 176.300 0.339 0.000 1.169 46 D CA 1.313 55.403 54.000 0.150 0.000 0.737 46 D CB -1.526 39.137 40.800 -0.228 0.000 1.080 46 D HN 0.544 nan 8.370 nan 0.000 0.424 47 G N -1.352 107.717 108.800 0.448 0.000 2.289 47 G HA2 -0.243 3.717 3.960 0.000 0.000 0.280 47 G HA3 -0.243 3.717 3.960 0.000 0.000 0.280 47 G C -0.263 174.650 174.900 0.022 0.000 1.089 47 G CA 0.077 45.345 45.100 0.279 0.000 0.939 47 G HN 0.307 nan 8.290 nan 0.000 0.499 48 W N -0.731 120.725 121.300 0.261 0.000 2.632 48 W HA 0.686 5.347 4.660 0.000 0.000 0.328 48 W C 0.542 177.135 176.519 0.123 0.000 1.044 48 W CA -0.734 56.740 57.345 0.216 0.000 1.225 48 W CB 1.705 31.441 29.460 0.459 0.000 1.396 48 W HN 0.474 nan 8.180 nan 0.000 0.499 49 C N 2.107 121.415 119.300 0.013 0.000 2.994 49 C HA 0.406 4.866 4.460 0.000 0.000 0.304 49 C C -0.015 174.960 174.990 -0.026 0.000 1.273 49 C CA -1.451 57.518 59.018 -0.081 0.000 1.537 49 C CB 1.120 28.661 27.740 -0.333 0.000 2.001 49 C HN 0.696 nan 8.230 nan 0.000 0.471 50 N N 1.363 120.114 118.700 0.086 0.000 2.417 50 N HA 0.062 4.803 4.740 0.000 0.000 0.272 50 N C -0.800 174.876 175.510 0.277 0.000 1.304 50 N CA -0.064 53.077 53.050 0.151 0.000 0.906 50 N CB 0.375 38.930 38.487 0.113 0.000 1.135 50 N HN 0.711 nan 8.380 nan 0.000 0.483 51 L N 2.759 124.198 121.223 0.360 0.000 2.360 51 L HA 0.438 4.778 4.340 0.000 0.000 0.276 51 L C 0.739 177.718 176.870 0.181 0.000 1.121 51 L CA 0.977 56.030 54.840 0.355 0.000 0.845 51 L CB -0.451 41.802 42.059 0.323 0.000 1.143 51 L HN 0.964 nan 8.230 nan 0.000 0.452 52 G N 3.498 112.375 108.800 0.129 0.000 3.190 52 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 52 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 52 G C 0.296 175.254 174.900 0.097 0.000 1.033 52 G CA -0.350 44.802 45.100 0.088 0.000 0.797 52 G HN 1.045 nan 8.290 nan 0.000 0.567 53 V N 0.889 120.846 119.914 0.071 0.000 2.828 53 V HA -0.050 4.070 4.120 0.000 0.000 0.260 53 V C 1.680 177.816 176.094 0.072 0.000 1.101 53 V CA 2.888 65.229 62.300 0.068 0.000 1.123 53 V CB -0.065 31.781 31.823 0.037 0.000 0.704 53 V HN 0.752 nan 8.190 nan 0.000 0.493 54 D N -1.498 118.944 120.400 0.069 0.000 2.479 54 D HA 0.126 4.766 4.640 0.000 0.000 0.216 54 D C 0.818 177.181 176.300 0.105 0.000 1.110 54 D CA 0.247 54.292 54.000 0.075 0.000 0.841 54 D CB 0.353 41.177 40.800 0.041 0.000 1.040 54 D HN 0.381 nan 8.370 nan 0.000 0.505 55 T N 1.481 116.096 114.554 0.103 0.000 2.891 55 T HA -0.122 4.228 4.350 0.000 0.000 0.296 55 T C -0.195 174.603 174.700 0.163 0.000 1.025 55 T CA 0.620 62.789 62.100 0.115 0.000 1.149 55 T CB 0.147 69.077 68.868 0.103 0.000 1.007 55 T HN 0.026 nan 8.240 nan 0.000 0.528 56 Y N 3.192 123.513 120.300 0.034 0.000 2.387 56 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 56 Y C -0.981 174.948 175.900 0.048 0.000 1.067 56 Y CA -1.475 56.654 58.100 0.049 0.000 1.114 56 Y CB 0.906 39.385 38.460 0.033 0.000 1.208 56 Y HN 0.437 nan 8.280 nan 0.000 0.458 57 L N 4.126 125.013 121.223 -0.560 0.000 2.346 57 L HA 0.668 5.008 4.340 0.000 0.000 0.276 57 L C -0.533 176.105 176.870 -0.387 0.000 1.006 57 L CA -0.314 54.349 54.840 -0.296 0.000 0.817 57 L CB 2.227 44.261 42.059 -0.042 0.000 1.272 57 L HN 0.735 nan 8.230 nan 0.000 0.421 58 T N 2.175 116.607 114.554 -0.203 0.000 3.105 58 T HA 0.775 5.125 4.350 0.000 0.000 0.321 58 T C -1.263 173.254 174.700 -0.306 0.000 1.135 58 T CA -0.403 61.641 62.100 -0.092 0.000 1.053 58 T CB 1.085 70.094 68.868 0.236 0.000 1.133 58 T HN 0.736 nan 8.240 nan 0.000 0.463 59 A N 3.530 126.103 122.820 -0.412 0.000 2.328 59 A HA 0.737 5.057 4.320 0.000 0.000 0.284 59 A C -0.041 177.437 177.584 -0.176 0.000 1.160 59 A CA -0.456 51.331 52.037 -0.416 0.000 0.818 59 A CB 0.158 18.890 19.000 -0.447 0.000 1.087 59 A HN 1.237 nan 8.150 nan 0.000 0.504 60 V N 0.719 120.528 119.914 -0.174 0.000 2.656 60 V HA 0.481 4.602 4.120 0.000 0.000 0.307 60 V C -0.155 175.892 176.094 -0.078 0.000 1.051 60 V CA -1.080 61.167 62.300 -0.088 0.000 0.893 60 V CB 1.574 33.364 31.823 -0.055 0.000 0.999 60 V HN 0.844 nan 8.190 nan 0.000 0.426 61 E N 2.734 122.906 120.200 -0.046 0.000 2.376 61 E HA 0.114 4.464 4.350 0.000 0.000 0.266 61 E C 0.397 176.977 176.600 -0.033 0.000 1.009 61 E CA 0.841 57.217 56.400 -0.041 0.000 0.902 61 E CB 0.355 30.041 29.700 -0.023 0.000 0.972 61 E HN 0.982 nan 8.360 nan 0.000 0.439 62 N N 1.988 120.663 118.700 -0.042 0.000 2.863 62 N HA -0.188 4.552 4.740 0.000 0.000 0.245 62 N C -0.010 175.505 175.510 0.009 0.000 1.001 62 N CA 0.831 53.865 53.050 -0.028 0.000 0.901 62 N CB -0.501 37.977 38.487 -0.016 0.000 1.124 62 N HN 0.469 nan 8.380 nan 0.000 0.582 63 E N 0.092 120.303 120.200 0.018 0.000 2.465 63 E HA 0.186 4.536 4.350 0.000 0.000 0.195 63 E C 1.354 178.089 176.600 0.225 0.000 1.028 63 E CA 0.378 56.846 56.400 0.115 0.000 0.899 63 E CB 0.135 29.879 29.700 0.073 0.000 1.032 63 E HN 0.485 nan 8.360 nan 0.000 0.468 64 G N 1.370 110.166 108.800 -0.007 0.000 2.653 64 G HA2 0.016 3.976 3.960 0.000 0.000 0.265 64 G HA3 0.016 3.976 3.960 0.000 0.000 0.265 64 G C 0.299 174.737 174.900 -0.770 0.000 1.237 64 G CA -0.481 44.460 45.100 -0.265 0.000 0.946 64 G HN 0.074 nan 8.290 nan 0.000 0.522 65 N N -0.101 117.625 118.700 -1.623 0.000 2.374 65 N HA -0.054 4.686 4.740 0.000 0.000 0.241 65 N C 0.579 175.546 175.510 -0.905 0.000 1.262 65 N CA 0.330 52.238 53.050 -1.903 0.000 0.880 65 N CB 0.105 37.764 38.487 -1.379 0.000 1.105 65 N HN 0.435 nan 8.380 nan 0.000 0.438 66 N N 1.374 119.668 118.700 -0.676 0.000 2.710 66 N HA -0.183 4.557 4.740 0.000 0.000 0.249 66 N C 0.608 175.973 175.510 -0.242 0.000 1.059 66 N CA 1.373 54.213 53.050 -0.350 0.000 0.720 66 N CB -1.774 36.525 38.487 -0.314 0.000 0.983 66 N HN 0.871 nan 8.380 nan 0.000 0.544 67 G N -2.083 106.597 108.800 -0.201 0.000 2.244 67 G HA2 -0.384 3.576 3.960 0.000 0.000 0.274 67 G HA3 -0.384 3.576 3.960 0.000 0.000 0.274 67 G C 0.618 175.446 174.900 -0.121 0.000 1.002 67 G CA 1.504 46.539 45.100 -0.108 0.000 0.740 67 G HN 0.959 nan 8.290 nan 0.000 0.516 68 T N -2.792 111.652 114.554 -0.182 0.000 2.833 68 T HA 0.604 4.954 4.350 0.000 0.000 0.292 68 T C 0.671 175.281 174.700 -0.150 0.000 1.031 68 T CA -0.420 61.585 62.100 -0.159 0.000 0.937 68 T CB 1.329 70.084 68.868 -0.189 0.000 1.256 68 T HN 0.424 nan 8.240 nan 0.000 0.551 69 R N -0.362 120.061 120.500 -0.129 0.000 2.594 69 R HA 0.525 4.866 4.340 0.000 0.000 0.272 69 R C 0.219 176.404 176.300 -0.191 0.000 1.074 69 R CA 0.081 56.106 56.100 -0.124 0.000 1.105 69 R CB 0.075 30.325 30.300 -0.083 0.000 1.008 69 R HN 0.936 nan 8.270 nan 0.000 0.472 74 I N 1.061 121.606 120.570 -0.041 0.000 4.200 74 I HA 0.620 4.790 4.170 0.000 0.000 0.243 74 I C 1.255 177.399 176.117 0.045 0.000 1.441 74 I CA -0.389 60.921 61.300 0.016 0.000 1.105 74 I CB 0.614 38.650 38.000 0.059 0.000 1.562 74 I HN 0.595 nan 8.210 nan 0.000 0.617 75 N N 0.887 119.616 118.700 0.048 0.000 2.664 75 N HA -0.238 4.503 4.740 0.000 0.000 0.253 75 N C -0.273 175.265 175.510 0.047 0.000 0.998 75 N CA 0.600 53.676 53.050 0.043 0.000 0.796 75 N CB -0.745 37.770 38.487 0.047 0.000 0.955 75 N HN 0.524 nan 8.380 nan 0.000 0.545 76 R N -1.053 119.472 120.500 0.042 0.000 2.995 76 R HA 0.294 4.634 4.340 0.000 0.000 0.287 76 R C 0.902 177.221 176.300 0.031 0.000 1.168 76 R CA 0.424 56.551 56.100 0.045 0.000 1.183 76 R CB 0.198 30.533 30.300 0.057 0.000 1.157 76 R HN 0.155 nan 8.270 nan 0.000 0.577 77 S N -1.674 114.041 115.700 0.026 0.000 2.389 77 S HA 0.149 4.619 4.470 0.000 0.000 0.261 77 S C -1.230 173.375 174.600 0.007 0.000 0.992 77 S CA -0.244 57.965 58.200 0.014 0.000 1.497 77 S CB 0.694 63.902 63.200 0.014 0.000 1.217 77 S HN 0.570 nan 8.310 nan 0.000 0.633 78 S N -0.048 115.657 115.700 0.008 0.000 2.597 78 S HA 0.532 5.002 4.470 0.000 0.000 0.274 78 S C 0.531 175.126 174.600 -0.008 0.000 1.132 78 S CA -0.228 57.970 58.200 -0.003 0.000 0.835 78 S CB 1.040 64.237 63.200 -0.005 0.000 1.092 78 S HN 0.235 nan 8.310 nan 0.000 0.457 79 A N 1.127 123.933 122.820 -0.024 0.000 2.125 79 A HA -0.038 4.282 4.320 0.000 0.000 0.219 79 A C 1.906 179.463 177.584 -0.044 0.000 1.156 79 A CA 1.984 53.994 52.037 -0.045 0.000 0.671 79 A CB -0.897 18.070 19.000 -0.056 0.000 0.794 79 A HN 0.952 nan 8.150 nan 0.000 0.459 80 S N -0.290 115.395 115.700 -0.025 0.000 2.404 80 S HA 0.007 4.478 4.470 0.000 0.000 0.223 80 S C 0.429 175.033 174.600 0.007 0.000 1.040 80 S CA 0.033 58.221 58.200 -0.020 0.000 0.957 80 S CB -0.501 62.687 63.200 -0.021 0.000 0.826 80 S HN 0.440 nan 8.310 nan 0.000 0.491 81 D N 1.846 122.260 120.400 0.023 0.000 2.563 81 D HA 0.479 5.119 4.640 0.000 0.000 0.229 81 D C 0.714 177.067 176.300 0.088 0.000 1.159 81 D CA 1.744 55.777 54.000 0.056 0.000 0.869 81 D CB 0.210 41.041 40.800 0.051 0.000 1.203 81 D HN 0.531 nan 8.370 nan 0.000 0.478 82 G N -0.771 108.108 108.800 0.131 0.000 2.566 82 G HA2 0.602 4.562 3.960 0.000 0.000 0.138 82 G HA3 0.602 4.562 3.960 0.000 0.000 0.138 82 G C -1.802 173.220 174.900 0.203 0.000 1.133 82 G CA 0.097 45.316 45.100 0.198 0.000 1.037 82 G HN 0.813 nan 8.290 nan 0.000 0.491 83 A N -1.050 121.926 122.820 0.259 0.000 2.574 83 A HA 0.872 5.193 4.320 0.000 0.000 0.297 83 A C -1.185 176.690 177.584 0.485 0.000 1.062 83 A CA -0.070 52.164 52.037 0.328 0.000 0.686 83 A CB 1.207 20.370 19.000 0.272 0.000 1.285 83 A HN 2.255 nan 8.150 nan 0.000 0.403 84 Y N -0.461 120.037 120.300 0.329 0.000 2.581 84 Y HA 0.870 5.421 4.550 0.000 0.000 0.345 84 Y C -0.448 175.268 175.900 -0.306 0.000 1.036 84 Y CA -0.818 57.325 58.100 0.072 0.000 1.042 84 Y CB 1.705 40.172 38.460 0.012 0.000 1.289 84 Y HN 1.005 nan 8.280 nan 0.000 0.471 85 S N 1.941 117.239 115.700 -0.670 0.000 2.720 85 S HA 0.219 4.689 4.470 0.000 0.000 0.278 85 S C -1.626 172.809 174.600 -0.276 0.000 1.172 85 S CA -0.689 57.020 58.200 -0.818 0.000 1.019 85 S CB 0.988 63.067 63.200 -1.869 0.000 1.049 85 S HN 0.832 nan 8.310 nan 0.000 0.483 86 E N 3.609 123.776 120.200 -0.054 0.000 2.217 86 E HA 0.167 4.517 4.350 0.000 0.000 0.279 86 E C -0.369 176.251 176.600 0.033 0.000 1.068 86 E CA -0.074 56.344 56.400 0.031 0.000 0.882 86 E CB 0.442 30.188 29.700 0.077 0.000 1.039 86 E HN 0.507 nan 8.360 nan 0.000 0.418 87 K N 3.406 123.844 120.400 0.064 0.000 2.896 87 K HA 0.150 4.471 4.320 0.000 0.000 0.210 87 K C 1.047 177.704 176.600 0.095 0.000 1.116 87 K CA -0.087 56.308 56.287 0.180 0.000 1.050 87 K CB 1.093 33.726 32.500 0.221 0.000 0.812 87 K HN 0.643 nan 8.250 nan 0.000 0.462 88 G N 0.524 109.301 108.800 -0.038 0.000 2.475 88 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 88 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 88 G C 1.170 175.928 174.900 -0.236 0.000 1.125 88 G CA 0.500 45.514 45.100 -0.143 0.000 0.755 88 G HN 0.217 nan 8.290 nan 0.000 0.565 89 F N -0.245 119.448 119.950 -0.428 0.000 2.250 89 F HA 0.013 4.540 4.527 0.000 0.000 0.301 89 F C 2.015 177.404 175.800 -0.685 0.000 1.077 89 F CA 0.982 58.545 58.000 -0.729 0.000 1.348 89 F CB -0.064 38.200 39.000 -1.226 0.000 1.040 89 F HN 0.267 nan 8.300 nan 0.000 0.509 90 Y N -2.015 118.397 120.300 0.187 0.000 2.526 90 Y HA 0.325 4.875 4.550 0.000 0.000 0.265 90 Y C 0.295 176.195 175.900 -0.000 0.000 1.092 90 Y CA -0.595 57.571 58.100 0.110 0.000 1.277 90 Y CB -0.148 38.353 38.460 0.069 0.000 1.228 90 Y HN -0.342 nan 8.280 nan 0.000 0.507 91 L N 2.554 123.809 121.223 0.053 0.000 2.264 91 L HA 0.374 4.714 4.340 0.000 0.000 0.287 91 L C -1.001 175.932 176.870 0.105 0.000 1.039 91 L CA -0.692 54.086 54.840 -0.104 0.000 0.829 91 L CB 0.573 42.502 42.059 -0.217 0.000 1.211 91 L HN -0.016 nan 8.230 nan 0.000 0.427 92 D N 2.062 122.614 120.400 0.253 0.000 2.339 92 D HA 0.281 4.921 4.640 0.000 0.000 0.245 92 D C 0.633 177.101 176.300 0.279 0.000 1.115 92 D CA -0.127 54.011 54.000 0.231 0.000 0.917 92 D CB 1.307 42.233 40.800 0.211 0.000 1.192 92 D HN 0.564 nan 8.370 nan 0.000 0.428 93 G N -0.774 108.134 108.800 0.181 0.000 2.554 93 G HA2 0.359 4.319 3.960 0.000 0.000 0.238 93 G HA3 0.359 4.319 3.960 0.000 0.000 0.238 93 G C 1.104 176.096 174.900 0.153 0.000 1.259 93 G CA -0.068 45.134 45.100 0.169 0.000 0.843 93 G HN 0.788 nan 8.290 nan 0.000 0.582 94 G N -0.951 107.934 108.800 0.141 0.000 2.180 94 G HA2 -0.156 3.804 3.960 0.000 0.000 0.263 94 G HA3 -0.156 3.804 3.960 0.000 0.000 0.263 94 G C 0.306 175.238 174.900 0.054 0.000 0.989 94 G CA 0.706 45.853 45.100 0.079 0.000 0.692 94 G HN 1.394 nan 8.290 nan 0.000 0.526 95 V N -0.866 119.103 119.914 0.090 0.000 2.732 95 V HA 0.662 4.782 4.120 0.000 0.000 0.310 95 V C 0.342 176.339 176.094 -0.162 0.000 1.053 95 V CA -1.162 61.097 62.300 -0.068 0.000 0.957 95 V CB 2.113 33.862 31.823 -0.123 0.000 1.018 95 V HN 0.297 nan 8.190 nan 0.000 0.452 96 E N 1.220 121.237 120.200 -0.305 0.000 2.156 96 E HA 0.470 4.820 4.350 0.000 0.000 0.279 96 E C -1.916 174.491 176.600 -0.322 0.000 0.965 96 E CA -0.457 55.836 56.400 -0.179 0.000 0.789 96 E CB 1.162 30.818 29.700 -0.073 0.000 1.098 96 E HN 0.651 nan 8.360 nan 0.000 0.397 97 Y N 2.080 122.527 120.300 0.245 0.000 2.429 97 Y HA 0.268 4.818 4.550 0.000 0.000 0.342 97 Y C 0.101 176.113 175.900 0.187 0.000 1.004 97 Y CA -0.900 57.283 58.100 0.139 0.000 1.075 97 Y CB 1.576 40.011 38.460 -0.042 0.000 1.214 97 Y HN 0.327 nan 8.280 nan 0.000 0.455 98 K N 3.219 123.751 120.400 0.221 0.000 2.292 98 K HA 0.268 4.588 4.320 0.000 0.000 0.290 98 K C -1.600 175.090 176.600 0.149 0.000 1.083 98 K CA 0.016 56.425 56.287 0.203 0.000 0.918 98 K CB 0.103 32.679 32.500 0.128 0.000 1.089 98 K HN 0.594 nan 8.250 nan 0.000 0.473 99 Y N 1.402 121.807 120.300 0.175 0.000 2.334 99 Y HA 0.335 4.886 4.550 0.000 0.000 0.328 99 Y C 0.414 176.385 175.900 0.118 0.000 1.130 99 Y CA -0.342 57.852 58.100 0.156 0.000 1.163 99 Y CB 2.121 40.665 38.460 0.141 0.000 1.207 99 Y HN 0.422 nan 8.280 nan 0.000 0.471 100 S N 2.222 118.077 115.700 0.258 0.000 2.605 100 S HA 0.655 5.125 4.470 0.000 0.000 0.279 100 S C -1.957 172.748 174.600 0.176 0.000 1.166 100 S CA -0.588 57.706 58.200 0.156 0.000 0.975 100 S CB 0.506 63.778 63.200 0.121 0.000 1.111 100 S HN 0.399 nan 8.310 nan 0.000 0.465 101 V N 4.932 124.914 119.914 0.113 0.000 2.760 101 V HA 0.594 4.714 4.120 0.000 0.000 0.309 101 V C -1.084 175.081 176.094 0.119 0.000 1.077 101 V CA -0.739 61.682 62.300 0.202 0.000 0.910 101 V CB 1.788 33.750 31.823 0.231 0.000 1.008 101 V HN 0.834 nan 8.190 nan 0.000 0.424 102 F N 3.667 123.763 119.950 0.243 0.000 2.404 102 F HA 0.687 5.214 4.527 0.000 0.000 0.345 102 F C 0.488 176.586 175.800 0.497 0.000 1.110 102 F CA -0.196 57.989 58.000 0.308 0.000 1.130 102 F CB 1.756 40.888 39.000 0.220 0.000 1.129 102 F HN 0.444 nan 8.300 nan 0.000 0.500 103 V N 0.250 120.486 119.914 0.537 0.000 3.184 103 V HA 0.778 4.899 4.120 0.000 0.000 0.308 103 V C -0.774 175.260 176.094 -0.101 0.000 1.243 103 V CA -0.980 61.529 62.300 0.348 0.000 1.058 103 V CB 2.183 34.097 31.823 0.151 0.000 1.183 103 V HN 0.628 nan 8.190 nan 0.000 0.471 104 K N 0.460 120.684 120.400 -0.293 0.000 2.663 104 K HA 0.321 4.641 4.320 0.000 0.000 0.267 104 K C -1.593 174.896 176.600 -0.185 0.000 1.004 104 K CA -0.072 55.849 56.287 -0.609 0.000 0.947 104 K CB 1.566 33.069 32.500 -1.661 0.000 1.372 104 K HN 1.360 nan 8.250 nan 0.000 0.411 105 H N 0.392 119.315 119.070 -0.246 0.000 3.218 105 H HA 0.664 5.220 4.556 0.000 0.000 0.303 105 H C -0.505 174.774 175.328 -0.082 0.000 1.605 105 H CA -0.539 55.480 56.048 -0.050 0.000 1.298 105 H CB 1.423 31.252 29.762 0.112 0.000 1.856 105 H HN 0.527 nan 8.280 nan 0.000 0.656 106 N N -1.519 117.220 118.700 0.066 0.000 2.423 106 N HA 0.254 4.994 4.740 0.000 0.000 0.262 106 N C -0.695 174.868 175.510 0.088 0.000 1.467 106 N CA 0.166 53.203 53.050 -0.023 0.000 0.847 106 N CB 1.323 39.803 38.487 -0.011 0.000 1.394 106 N HN 0.818 nan 8.380 nan 0.000 0.495 107 G N -0.823 108.148 108.800 0.285 0.000 2.642 107 G HA2 0.452 4.412 3.960 0.000 0.000 0.291 107 G HA3 0.452 4.412 3.960 0.000 0.000 0.291 107 G C -0.320 174.666 174.900 0.143 0.000 1.345 107 G CA -0.246 44.985 45.100 0.219 0.000 1.043 107 G HN 0.065 nan 8.290 nan 0.000 0.528 108 T N -0.479 114.141 114.554 0.110 0.000 2.882 108 T HA 0.576 4.926 4.350 0.000 0.000 0.287 108 T C 0.856 175.615 174.700 0.099 0.000 0.992 108 T CA 0.537 62.680 62.100 0.071 0.000 1.076 108 T CB 0.939 69.832 68.868 0.040 0.000 0.961 108 T HN 1.947 nan 8.240 nan 0.000 0.490 109 G N 1.698 110.540 108.800 0.071 0.000 2.749 109 G HA2 -0.147 3.814 3.960 0.000 0.000 0.242 109 G HA3 -0.147 3.814 3.960 0.000 0.000 0.242 109 G C 0.092 175.072 174.900 0.133 0.000 1.364 109 G CA -0.201 44.941 45.100 0.071 0.000 0.888 109 G HN 1.242 nan 8.290 nan 0.000 0.566 110 T N -0.606 114.001 114.554 0.088 0.000 2.899 110 T HA 0.619 4.969 4.350 0.000 0.000 0.284 110 T C -0.273 174.449 174.700 0.035 0.000 1.004 110 T CA 0.222 62.382 62.100 0.099 0.000 1.043 110 T CB 1.450 70.346 68.868 0.048 0.000 1.013 110 T HN 0.635 nan 8.240 nan 0.000 0.518 111 E N 1.618 121.818 120.200 -0.000 0.000 2.317 111 E HA 0.352 4.702 4.350 0.000 0.000 0.270 111 E C -0.858 175.769 176.600 0.045 0.000 0.885 111 E CA -0.678 55.680 56.400 -0.070 0.000 0.760 111 E CB 2.146 31.661 29.700 -0.309 0.000 1.227 111 E HN 0.808 nan 8.360 nan 0.000 0.434 112 T N 0.646 115.223 114.554 0.038 0.000 2.910 112 T HA 0.438 4.788 4.350 0.000 0.000 0.323 112 T C -0.061 174.677 174.700 0.064 0.000 1.091 112 T CA -0.513 61.614 62.100 0.046 0.000 0.960 112 T CB -0.466 68.396 68.868 -0.011 0.000 1.024 112 T HN 0.092 nan 8.240 nan 0.000 0.509 113 F N 2.705 122.550 119.950 -0.175 0.000 2.404 113 F HA 0.477 5.004 4.527 0.000 0.000 0.345 113 F C 0.899 176.598 175.800 -0.169 0.000 1.110 113 F CA -1.026 56.840 58.000 -0.224 0.000 1.130 113 F CB 1.237 40.102 39.000 -0.225 0.000 1.129 113 F HN 0.332 nan 8.300 nan 0.000 0.500 114 K N 3.619 123.936 120.400 -0.138 0.000 2.259 114 K HA 0.598 4.918 4.320 0.000 0.000 0.252 114 K C -1.543 174.994 176.600 -0.105 0.000 0.936 114 K CA -1.033 55.194 56.287 -0.101 0.000 0.810 114 K CB 2.377 34.807 32.500 -0.116 0.000 1.143 114 K HN 0.338 nan 8.250 nan 0.000 0.427 115 L N 2.252 123.434 121.223 -0.069 0.000 2.295 115 L HA 0.281 4.621 4.340 0.000 0.000 0.281 115 L C -1.077 175.719 176.870 -0.125 0.000 1.018 115 L CA 0.046 54.848 54.840 -0.063 0.000 0.841 115 L CB 1.430 43.471 42.059 -0.030 0.000 1.218 115 L HN 0.555 nan 8.230 nan 0.000 0.424 116 S N 3.259 118.884 115.700 -0.125 0.000 2.456 116 S HA 0.603 5.073 4.470 0.000 0.000 0.316 116 S C -0.357 174.105 174.600 -0.230 0.000 1.089 116 S CA -0.784 57.303 58.200 -0.188 0.000 1.101 116 S CB 1.641 64.754 63.200 -0.145 0.000 0.995 116 S HN 0.191 nan 8.310 nan 0.000 0.468 117 V N 3.998 123.669 119.914 -0.404 0.000 2.385 117 V HA 0.407 4.528 4.120 0.000 0.000 0.269 117 V C 0.497 176.333 176.094 -0.431 0.000 1.043 117 V CA -0.317 61.718 62.300 -0.442 0.000 0.906 117 V CB 0.386 31.746 31.823 -0.771 0.000 0.995 117 V HN 1.030 nan 8.190 nan 0.000 0.467 118 S N 5.244 120.771 115.700 -0.288 0.000 2.747 118 S HA 0.961 5.431 4.470 0.000 0.000 0.300 118 S C -0.865 173.620 174.600 -0.192 0.000 1.121 118 S CA -0.693 57.326 58.200 -0.301 0.000 0.995 118 S CB 2.188 65.284 63.200 -0.173 0.000 1.113 118 S HN 0.785 nan 8.310 nan 0.000 0.547 119 Y N -1.688 118.595 120.300 -0.028 0.000 2.764 119 Y HA 0.810 5.360 4.550 0.000 0.000 0.331 119 Y C -1.966 173.925 175.900 -0.015 0.000 1.280 119 Y CA -2.278 55.816 58.100 -0.010 0.000 1.065 119 Y CB 0.177 38.652 38.460 0.025 0.000 1.319 119 Y HN 0.743 nan 8.280 nan 0.000 0.453 120 L N 2.058 123.407 121.223 0.211 0.000 2.365 120 L HA 0.613 4.953 4.340 0.000 0.000 0.273 120 L C -1.217 175.583 176.870 -0.117 0.000 1.000 120 L CA -0.281 54.588 54.840 0.048 0.000 0.819 120 L CB 1.536 43.605 42.059 0.016 0.000 1.284 120 L HN 0.744 nan 8.230 nan 0.000 0.418 121 D N 1.067 121.364 120.400 -0.172 0.000 2.193 121 D HA 0.239 4.879 4.640 0.000 0.000 0.244 121 D C 0.886 177.112 176.300 -0.123 0.000 1.064 121 D CA -0.093 53.768 54.000 -0.231 0.000 0.845 121 D CB 1.919 42.544 40.800 -0.293 0.000 1.148 121 D HN 0.604 nan 8.370 nan 0.000 0.464 122 S N 2.396 118.029 115.700 -0.111 0.000 2.488 122 S HA -0.176 4.294 4.470 0.000 0.000 0.246 122 S C 1.000 175.565 174.600 -0.058 0.000 0.992 122 S CA 0.973 59.129 58.200 -0.073 0.000 0.963 122 S CB 0.216 63.376 63.200 -0.066 0.000 0.754 122 S HN 0.487 nan 8.310 nan 0.000 0.519 123 E N 1.028 121.190 120.200 -0.064 0.000 2.625 123 E HA 0.102 4.452 4.350 0.000 0.000 0.185 123 E C 2.311 178.887 176.600 -0.041 0.000 1.085 123 E CA 0.962 57.334 56.400 -0.046 0.000 1.137 123 E CB -0.830 28.844 29.700 -0.044 0.000 1.687 123 E HN 0.443 nan 8.360 nan 0.000 0.512 124 T N 0.746 115.271 114.554 -0.047 0.000 2.602 124 T HA -0.329 4.021 4.350 0.000 0.000 0.264 124 T C 0.547 175.233 174.700 -0.024 0.000 1.085 124 T CA 1.710 63.791 62.100 -0.032 0.000 1.164 124 T CB -0.476 68.373 68.868 -0.032 0.000 0.860 124 T HN 0.235 nan 8.240 nan 0.000 0.442 125 E N 1.232 121.412 120.200 -0.034 0.000 3.070 125 E HA -0.149 4.201 4.350 0.000 0.000 0.285 125 E C -0.003 176.594 176.600 -0.005 0.000 0.972 125 E CA 1.304 57.690 56.400 -0.022 0.000 0.915 125 E CB -1.393 28.295 29.700 -0.020 0.000 1.466 125 E HN 0.986 nan 8.360 nan 0.000 0.432 126 E N 0.183 120.388 120.200 0.008 0.000 2.312 126 E HA 0.372 4.723 4.350 0.000 0.000 0.267 126 E C -0.196 176.438 176.600 0.057 0.000 0.894 126 E CA -0.725 55.689 56.400 0.024 0.000 0.773 126 E CB 1.047 30.760 29.700 0.021 0.000 1.241 126 E HN -0.156 nan 8.360 nan 0.000 0.432 127 E N 2.136 122.365 120.200 0.049 0.000 1.795 127 E HA 0.047 4.397 4.350 0.000 0.000 0.261 127 E C -0.457 176.191 176.600 0.079 0.000 1.238 127 E CA -0.085 56.355 56.400 0.068 0.000 1.001 127 E CB -0.187 29.522 29.700 0.015 0.000 1.065 127 E HN 0.290 nan 8.360 nan 0.000 0.418 128 N N 3.678 122.490 118.700 0.187 0.000 2.406 128 N HA -0.023 4.717 4.740 0.000 0.000 0.269 128 N C 0.013 175.504 175.510 -0.032 0.000 1.210 128 N CA 0.365 53.533 53.050 0.197 0.000 0.966 128 N CB 0.398 39.240 38.487 0.591 0.000 1.293 128 N HN 0.278 nan 8.380 nan 0.000 0.491 129 K N 1.631 121.986 120.400 -0.075 0.000 2.209 129 K HA 0.327 4.647 4.320 0.000 0.000 0.238 129 K C -0.707 175.792 176.600 -0.168 0.000 1.028 129 K CA -0.345 55.844 56.287 -0.163 0.000 0.935 129 K CB 0.708 33.139 32.500 -0.115 0.000 1.162 129 K HN 0.388 nan 8.250 nan 0.000 0.485 130 E N 0.338 120.423 120.200 -0.192 0.000 2.879 130 E HA 0.119 4.469 4.350 0.000 0.000 0.345 130 E C -1.912 174.579 176.600 -0.182 0.000 0.955 130 E CA -0.346 55.958 56.400 -0.161 0.000 0.801 130 E CB 1.363 30.956 29.700 -0.179 0.000 1.324 130 E HN 0.231 nan 8.360 nan 0.000 0.417 131 V N 6.069 125.913 119.914 -0.117 0.000 2.508 131 V HA 0.194 4.314 4.120 0.000 0.000 0.281 131 V C 1.142 177.175 176.094 -0.102 0.000 1.041 131 V CA 0.349 62.581 62.300 -0.113 0.000 1.016 131 V CB 0.591 32.368 31.823 -0.077 0.000 0.984 131 V HN 0.702 nan 8.190 nan 0.000 0.478 132 I N 1.649 122.139 120.570 -0.134 0.000 4.154 132 I HA 0.809 4.979 4.170 0.000 0.000 0.334 132 I C 0.525 176.615 176.117 -0.045 0.000 1.371 132 I CA 0.064 61.308 61.300 -0.094 0.000 1.110 132 I CB 0.602 38.483 38.000 -0.198 0.000 1.085 132 I HN 0.515 nan 8.210 nan 0.000 0.398 133 A N 0.566 123.358 122.820 -0.047 0.000 2.512 133 A HA 0.721 5.041 4.320 0.000 0.000 0.294 133 A C -0.506 177.069 177.584 -0.016 0.000 1.054 133 A CA -0.367 51.660 52.037 -0.016 0.000 0.756 133 A CB 0.770 19.770 19.000 -0.000 0.000 1.293 133 A HN 0.135 nan 8.150 nan 0.000 0.395 134 T N 1.057 115.606 114.554 -0.007 0.000 2.918 134 T HA 0.807 5.157 4.350 0.000 0.000 0.286 134 T C -0.493 174.210 174.700 0.005 0.000 1.026 134 T CA -0.580 61.519 62.100 -0.003 0.000 1.031 134 T CB 1.605 70.466 68.868 -0.010 0.000 1.046 134 T HN 0.677 nan 8.240 nan 0.000 0.479 135 K N 1.911 122.320 120.400 0.015 0.000 2.670 135 K HA 0.203 4.523 4.320 0.000 0.000 0.274 135 K C -1.676 174.922 176.600 -0.004 0.000 1.068 135 K CA -0.383 55.903 56.287 -0.002 0.000 0.967 135 K CB 0.733 33.222 32.500 -0.019 0.000 1.297 135 K HN 0.488 nan 8.250 nan 0.000 0.477 136 D N 2.286 122.680 120.400 -0.010 0.000 2.458 136 D HA 0.152 4.792 4.640 0.000 0.000 0.243 136 D C -0.517 175.755 176.300 -0.046 0.000 1.146 136 D CA 0.432 54.425 54.000 -0.012 0.000 0.877 136 D CB 1.193 41.990 40.800 -0.005 0.000 1.176 136 D HN 0.136 nan 8.370 nan 0.000 0.461 137 V N 2.721 122.600 119.914 -0.058 0.000 2.733 137 V HA 0.173 4.293 4.120 0.000 0.000 0.306 137 V C 0.148 176.264 176.094 0.037 0.000 1.084 137 V CA -0.917 61.317 62.300 -0.109 0.000 0.905 137 V CB 2.257 33.859 31.823 -0.367 0.000 1.010 137 V HN 0.384 nan 8.190 nan 0.000 0.424 138 V N 2.212 122.126 119.914 -0.001 0.000 2.904 138 V HA 0.918 5.038 4.120 0.000 0.000 0.305 138 V C 0.823 176.775 176.094 -0.237 0.000 1.067 138 V CA -0.271 62.031 62.300 0.004 0.000 1.044 138 V CB 1.097 32.891 31.823 -0.049 0.000 1.050 138 V HN 1.166 nan 8.190 nan 0.000 0.475 139 A N 2.021 124.626 122.820 -0.359 0.000 2.433 139 A HA 0.480 4.800 4.320 0.000 0.000 0.250 139 A C 1.789 179.098 177.584 -0.459 0.000 1.113 139 A CA 0.530 52.134 52.037 -0.723 0.000 0.794 139 A CB -1.130 17.666 19.000 -0.339 0.000 1.067 139 A HN 2.762 nan 8.150 nan 0.000 0.510 140 G N -1.053 107.500 108.800 -0.413 0.000 2.230 140 G HA2 -0.275 3.685 3.960 0.000 0.000 0.270 140 G HA3 -0.275 3.685 3.960 0.000 0.000 0.270 140 G C 0.107 174.853 174.900 -0.258 0.000 0.987 140 G CA 1.337 46.275 45.100 -0.270 0.000 0.664 140 G HN 0.949 nan 8.290 nan 0.000 0.539 141 E N -1.535 118.482 120.200 -0.306 0.000 2.246 141 E HA 0.380 4.730 4.350 0.000 0.000 0.266 141 E C -0.691 175.788 176.600 -0.202 0.000 0.880 141 E CA -1.115 55.166 56.400 -0.197 0.000 0.762 141 E CB 0.779 30.425 29.700 -0.090 0.000 1.180 141 E HN 0.304 nan 8.360 nan 0.000 0.416 142 W N 3.610 124.914 121.300 0.007 0.000 1.551 142 W HA 0.009 4.669 4.660 0.000 0.000 0.534 142 W C 0.038 176.654 176.519 0.160 0.000 0.678 142 W CA -0.137 57.260 57.345 0.087 0.000 2.245 142 W CB -0.359 29.143 29.460 0.070 0.000 1.543 142 W HN 0.253 nan 8.180 nan 0.000 0.203 143 T N 0.571 115.248 114.554 0.205 0.000 2.907 143 T HA 0.090 4.440 4.350 0.000 0.000 0.298 143 T C 0.206 174.941 174.700 0.058 0.000 1.017 143 T CA -0.660 61.499 62.100 0.098 0.000 1.118 143 T CB 1.486 70.308 68.868 -0.078 0.000 0.948 143 T HN 0.412 nan 8.240 nan 0.000 0.531 144 E N 2.139 122.238 120.200 -0.168 0.000 2.250 144 E HA 0.637 4.987 4.350 0.000 0.000 0.265 144 E C -1.003 175.446 176.600 -0.252 0.000 1.033 144 E CA -0.986 55.097 56.400 -0.529 0.000 0.888 144 E CB 1.152 30.232 29.700 -1.032 0.000 1.151 144 E HN 0.667 nan 8.360 nan 0.000 0.412 145 I N 1.864 122.311 120.570 -0.205 0.000 2.656 145 I HA 0.429 4.600 4.170 0.000 0.000 0.292 145 I C -1.309 174.792 176.117 -0.026 0.000 1.144 145 I CA -0.199 61.056 61.300 -0.074 0.000 1.038 145 I CB 1.776 39.770 38.000 -0.011 0.000 1.244 145 I HN 0.849 nan 8.210 nan 0.000 0.420 146 S N 5.186 120.891 115.700 0.008 0.000 2.790 146 S HA 1.043 5.513 4.470 0.000 0.000 0.292 146 S C -0.879 173.772 174.600 0.085 0.000 1.197 146 S CA -0.223 58.018 58.200 0.068 0.000 0.851 146 S CB 1.831 65.068 63.200 0.062 0.000 1.217 146 S HN 1.819 nan 8.310 nan 0.000 0.526 147 A N 0.189 123.093 122.820 0.139 0.000 2.602 147 A HA 0.545 4.865 4.320 0.000 0.000 0.301 147 A C -1.825 175.904 177.584 0.241 0.000 0.972 147 A CA -0.959 51.164 52.037 0.143 0.000 0.704 147 A CB 0.434 19.491 19.000 0.093 0.000 1.264 147 A HN 0.703 nan 8.150 nan 0.000 0.410 148 K N 0.573 121.097 120.400 0.207 0.000 2.172 148 K HA 0.592 4.912 4.320 0.000 0.000 0.276 148 K C -1.495 175.280 176.600 0.293 0.000 1.013 148 K CA -0.225 56.212 56.287 0.251 0.000 0.913 148 K CB 1.698 34.286 32.500 0.146 0.000 1.055 148 K HN 0.689 nan 8.250 nan 0.000 0.461 149 Y N 1.233 121.676 120.300 0.238 0.000 2.479 149 Y HA 0.243 4.794 4.550 0.000 0.000 0.338 149 Y C -1.352 174.698 175.900 0.250 0.000 1.055 149 Y CA -0.933 57.275 58.100 0.180 0.000 1.023 149 Y CB 1.905 40.388 38.460 0.037 0.000 1.287 149 Y HN 0.487 nan 8.280 nan 0.000 0.447 150 K N 4.555 124.698 120.400 -0.427 0.000 2.376 150 K HA 0.868 5.188 4.320 0.000 0.000 0.257 150 K C -1.382 175.031 176.600 -0.312 0.000 0.939 150 K CA -0.626 55.554 56.287 -0.177 0.000 0.809 150 K CB 1.437 33.847 32.500 -0.149 0.000 1.121 150 K HN 0.723 nan 8.250 nan 0.000 0.425 151 A N 5.079 128.040 122.820 0.236 0.000 2.316 151 A HA 0.496 4.816 4.320 0.000 0.000 0.284 151 A C -2.399 175.336 177.584 0.253 0.000 1.115 151 A CA -1.745 50.562 52.037 0.449 0.000 0.812 151 A CB 0.057 19.433 19.000 0.627 0.000 1.064 151 A HN 0.596 nan 8.150 nan 0.000 0.489 152 P HA 0.001 nan 4.420 nan 0.000 0.263 152 P C 0.505 177.832 177.300 0.046 0.000 1.175 152 P CA 0.217 63.375 63.100 0.097 0.000 0.761 152 P CB 0.453 32.186 31.700 0.055 0.000 0.794 153 K N 1.978 122.392 120.400 0.024 0.000 2.385 153 K HA -0.206 4.114 4.320 0.000 0.000 0.202 153 K C 1.377 177.979 176.600 0.003 0.000 1.044 153 K CA 2.407 58.704 56.287 0.017 0.000 0.933 153 K CB -0.543 31.960 32.500 0.004 0.000 0.744 153 K HN 0.644 nan 8.250 nan 0.000 0.479 154 T N -4.477 110.060 114.554 -0.029 0.000 2.971 154 T HA 0.440 4.790 4.350 0.000 0.000 0.252 154 T C 0.660 175.302 174.700 -0.097 0.000 1.022 154 T CA -0.071 61.994 62.100 -0.059 0.000 0.980 154 T CB 0.230 69.051 68.868 -0.079 0.000 1.044 154 T HN 0.103 nan 8.240 nan 0.000 0.501 155 A N 1.558 124.302 122.820 -0.128 0.000 2.327 155 A HA 0.722 5.042 4.320 0.000 0.000 0.255 155 A C 0.020 177.556 177.584 -0.080 0.000 1.099 155 A CA -0.259 51.627 52.037 -0.253 0.000 0.801 155 A CB 0.262 18.976 19.000 -0.476 0.000 1.062 155 A HN 0.944 nan 8.150 nan 0.000 0.496 156 V N -1.679 118.194 119.914 -0.067 0.000 3.300 156 V HA 0.534 4.654 4.120 0.000 0.000 0.289 156 V C -0.086 176.024 176.094 0.026 0.000 1.533 156 V CA -0.362 61.938 62.300 -0.000 0.000 1.059 156 V CB 1.195 32.990 31.823 -0.046 0.000 1.161 156 V HN 1.621 nan 8.190 nan 0.000 0.462 157 N N -0.265 118.434 118.700 -0.001 0.000 2.780 157 N HA -0.167 4.573 4.740 0.000 0.000 0.247 157 N C -0.396 175.147 175.510 0.055 0.000 1.076 157 N CA 0.994 54.039 53.050 -0.008 0.000 0.688 157 N CB -1.056 37.420 38.487 -0.018 0.000 0.957 157 N HN 0.764 nan 8.380 nan 0.000 0.551 158 I N -0.193 120.427 120.570 0.083 0.000 2.616 158 I HA 0.122 4.293 4.170 0.000 0.000 0.173 158 I C 1.021 177.177 176.117 0.065 0.000 1.406 158 I CA 1.058 62.430 61.300 0.121 0.000 0.646 158 I CB 0.172 38.257 38.000 0.142 0.000 1.839 158 I HN 0.375 nan 8.210 nan 0.000 1.097 159 T N 1.383 115.968 114.554 0.052 0.000 3.758 159 T HA 0.243 4.593 4.350 0.000 0.000 0.443 159 T C -1.554 173.158 174.700 0.020 0.000 1.245 159 T CA -0.730 61.389 62.100 0.032 0.000 1.066 159 T CB 0.375 69.249 68.868 0.010 0.000 1.371 159 T HN 0.366 nan 8.240 nan 0.000 0.434 160 L N 4.223 125.470 121.223 0.040 0.000 2.334 160 L HA 0.954 5.294 4.340 0.000 0.000 0.276 160 L C -0.398 176.559 176.870 0.144 0.000 1.014 160 L CA 0.077 54.981 54.840 0.107 0.000 0.815 160 L CB 1.736 43.961 42.059 0.276 0.000 1.268 160 L HN 0.759 nan 8.230 nan 0.000 0.428 161 S N 4.113 119.916 115.700 0.172 0.000 2.546 161 S HA 0.756 5.226 4.470 0.000 0.000 0.274 161 S C -0.785 173.893 174.600 0.130 0.000 1.121 161 S CA -0.729 57.606 58.200 0.225 0.000 0.887 161 S CB 1.234 64.517 63.200 0.138 0.000 1.094 161 S HN 0.514 nan 8.310 nan 0.000 0.474 162 I N 2.388 123.023 120.570 0.109 0.000 2.406 162 I HA 0.596 4.766 4.170 0.000 0.000 0.290 162 I C -0.251 175.777 176.117 -0.147 0.000 0.999 162 I CA -0.107 61.143 61.300 -0.082 0.000 1.124 162 I CB 2.236 40.110 38.000 -0.210 0.000 1.289 162 I HN 0.988 nan 8.210 nan 0.000 0.441 163 T N 0.411 114.767 114.554 -0.330 0.000 2.896 163 T HA 0.616 4.967 4.350 0.000 0.000 0.297 163 T C -0.302 173.977 174.700 -0.702 0.000 1.108 163 T CA -0.863 60.991 62.100 -0.409 0.000 1.004 163 T CB 1.823 70.576 68.868 -0.193 0.000 1.159 163 T HN 0.548 nan 8.240 nan 0.000 0.499 164 T N -1.818 112.318 114.554 -0.697 0.000 2.944 164 T HA 0.438 4.789 4.350 0.000 0.000 0.284 164 T C 0.172 174.712 174.700 -0.265 0.000 1.010 164 T CA -0.512 61.243 62.100 -0.575 0.000 1.025 164 T CB 1.252 69.766 68.868 -0.590 0.000 1.079 164 T HN 0.514 nan 8.240 nan 0.000 0.516 165 D N 0.545 120.838 120.400 -0.180 0.000 2.371 165 D HA 0.135 4.775 4.640 0.000 0.000 0.234 165 D C 0.968 177.216 176.300 -0.087 0.000 1.049 165 D CA 0.490 54.426 54.000 -0.108 0.000 0.907 165 D CB 0.082 40.837 40.800 -0.074 0.000 0.891 165 D HN 0.667 nan 8.370 nan 0.000 0.531 166 S N -2.364 113.273 115.700 -0.104 0.000 2.855 166 S HA 0.369 4.839 4.470 0.000 0.000 0.308 166 S C 0.740 175.310 174.600 -0.050 0.000 1.077 166 S CA -0.280 57.881 58.200 -0.065 0.000 0.896 166 S CB 1.145 64.312 63.200 -0.055 0.000 1.339 166 S HN 0.011 nan 8.310 nan 0.000 0.602 167 T N -1.201 113.342 114.554 -0.018 0.000 3.269 167 T HA 0.358 4.708 4.350 0.000 0.000 0.269 167 T C -0.018 174.704 174.700 0.036 0.000 0.993 167 T CA -0.387 61.719 62.100 0.009 0.000 0.909 167 T CB -0.495 68.378 68.868 0.008 0.000 1.115 167 T HN 0.601 nan 8.240 nan 0.000 0.543 168 V N 1.986 121.925 119.914 0.041 0.000 2.649 168 V HA 0.296 4.416 4.120 0.000 0.000 0.292 168 V C -0.248 175.947 176.094 0.169 0.000 1.055 168 V CA -0.588 61.760 62.300 0.080 0.000 1.023 168 V CB 0.603 32.452 31.823 0.044 0.000 0.992 168 V HN 0.530 nan 8.190 nan 0.000 0.480 169 D N 5.719 126.197 120.400 0.130 0.000 2.419 169 D HA 0.258 4.898 4.640 0.000 0.000 0.236 169 D C -0.267 176.187 176.300 0.256 0.000 1.165 169 D CA 0.946 55.009 54.000 0.105 0.000 0.882 169 D CB 0.499 41.331 40.800 0.053 0.000 1.201 169 D HN 0.539 nan 8.370 nan 0.000 0.443 170 F N -1.437 118.562 119.950 0.081 0.000 2.869 170 F HA 0.693 5.220 4.527 0.000 0.000 0.325 170 F C -1.341 174.542 175.800 0.139 0.000 1.184 170 F CA -1.149 56.940 58.000 0.148 0.000 0.951 170 F CB 1.213 40.358 39.000 0.241 0.000 1.421 170 F HN 0.111 nan 8.300 nan 0.000 0.501 171 I N 1.260 122.098 120.570 0.447 0.000 2.752 171 I HA 0.560 4.730 4.170 0.000 0.000 0.295 171 I C -1.485 174.961 176.117 0.548 0.000 1.219 171 I CA -0.685 60.774 61.300 0.265 0.000 1.030 171 I CB 2.413 40.456 38.000 0.073 0.000 1.259 171 I HN 0.837 nan 8.210 nan 0.000 0.423 172 F N 1.713 121.753 119.950 0.151 0.000 2.664 172 F HA 0.860 5.388 4.527 0.000 0.000 0.317 172 F C -1.182 174.591 175.800 -0.045 0.000 1.108 172 F CA -0.581 57.546 58.000 0.213 0.000 0.957 172 F CB 2.173 41.237 39.000 0.106 0.000 1.365 172 F HN 0.384 nan 8.300 nan 0.000 0.475 173 D N -0.769 119.657 120.400 0.044 0.000 2.725 173 D HA 0.128 4.768 4.640 0.000 0.000 0.292 173 D C -1.655 174.739 176.300 0.156 0.000 1.288 173 D CA -0.152 53.753 54.000 -0.158 0.000 0.784 173 D CB 1.988 42.569 40.800 -0.366 0.000 1.308 173 D HN 0.786 nan 8.370 nan 0.000 0.429 174 D N 0.603 121.083 120.400 0.134 0.000 2.802 174 D HA -0.123 4.517 4.640 0.000 0.000 0.229 174 D C -0.169 176.323 176.300 0.319 0.000 1.203 174 D CA 0.548 54.652 54.000 0.173 0.000 0.712 174 D CB -0.803 40.084 40.800 0.143 0.000 0.973 174 D HN 0.099 nan 8.370 nan 0.000 0.407 175 V N 1.353 121.453 119.914 0.311 0.000 2.470 175 V HA 0.213 4.333 4.120 0.000 0.000 0.276 175 V C 1.015 177.276 176.094 0.277 0.000 1.040 175 V CA 0.468 62.970 62.300 0.337 0.000 1.008 175 V CB 1.673 33.755 31.823 0.432 0.000 0.990 175 V HN 0.207 nan 8.190 nan 0.000 0.477 176 T N 6.877 121.584 114.554 0.255 0.000 2.937 176 T HA 0.605 4.955 4.350 0.000 0.000 0.297 176 T C -0.541 174.223 174.700 0.106 0.000 0.991 176 T CA -0.234 61.984 62.100 0.196 0.000 0.990 176 T CB 0.726 69.725 68.868 0.218 0.000 0.991 176 T HN 0.424 nan 8.240 nan 0.000 0.440 177 I N 3.534 124.117 120.570 0.022 0.000 2.436 177 I HA 0.595 4.765 4.170 0.000 0.000 0.289 177 I C 0.283 176.389 176.117 -0.019 0.000 1.010 177 I CA -0.882 60.367 61.300 -0.085 0.000 1.098 177 I CB 2.055 39.892 38.000 -0.273 0.000 1.266 177 I HN 0.624 nan 8.210 nan 0.000 0.434 178 T N 3.564 118.150 114.554 0.054 0.000 2.906 178 T HA 0.745 5.095 4.350 0.000 0.000 0.295 178 T C -0.701 174.129 174.700 0.217 0.000 1.075 178 T CA -0.919 61.250 62.100 0.116 0.000 1.005 178 T CB 2.744 71.643 68.868 0.052 0.000 1.136 178 T HN 0.866 nan 8.240 nan 0.000 0.498 179 R N 1.201 121.827 120.500 0.210 0.000 2.807 179 R HA 0.605 4.945 4.340 0.000 0.000 0.276 179 R C -0.503 175.847 176.300 0.083 0.000 0.979 179 R CA -1.186 54.960 56.100 0.077 0.000 0.928 179 R CB 1.514 31.802 30.300 -0.020 0.000 1.191 179 R HN 0.735 nan 8.270 nan 0.000 0.471 180 K N 1.873 122.282 120.400 0.015 0.000 2.448 180 K HA 0.265 4.585 4.320 0.000 0.000 0.278 180 K C 0.050 176.666 176.600 0.026 0.000 1.009 180 K CA 1.330 57.631 56.287 0.024 0.000 0.995 180 K CB 0.078 32.576 32.500 -0.003 0.000 0.917 180 K HN 0.913 nan 8.250 nan 0.000 0.481 190 A N 5.061 127.541 122.820 -0.565 0.000 2.666 190 A HA 0.674 4.994 4.320 0.000 0.000 0.301 190 A C 0.207 177.230 177.584 -0.935 0.000 1.470 190 A CA 0.217 51.928 52.037 -0.543 0.000 1.159 190 A CB -1.027 17.828 19.000 -0.242 0.000 1.116 190 A HN 1.316 nan 8.150 nan 0.000 0.548 191 A N 3.870 126.299 122.820 -0.653 0.000 2.404 191 A HA 0.468 4.789 4.320 0.000 0.000 0.273 191 A C 0.375 178.017 177.584 0.097 0.000 1.144 191 A CA -0.393 51.493 52.037 -0.252 0.000 0.806 191 A CB -0.127 18.941 19.000 0.112 0.000 1.080 191 A HN 0.775 nan 8.150 nan 0.000 0.509 192 N N 0.985 119.753 118.700 0.113 0.000 2.478 192 N HA 0.515 5.255 4.740 0.000 0.000 0.275 192 N C 0.554 176.105 175.510 0.068 0.000 1.221 192 N CA 0.055 53.194 53.050 0.149 0.000 0.979 192 N CB 1.065 39.588 38.487 0.060 0.000 1.202 192 N HN 0.645 nan 8.380 nan 0.000 0.564 193 A N 0.047 122.909 122.820 0.070 0.000 2.711 193 A HA 0.282 4.602 4.320 0.000 0.000 0.242 193 A C 0.009 177.509 177.584 -0.141 0.000 1.607 193 A CA -0.108 51.866 52.037 -0.105 0.000 1.370 193 A CB -1.411 17.648 19.000 0.098 0.000 0.934 193 A HN 0.369 nan 8.150 nan 0.000 0.628 194 V N -3.815 115.962 119.914 -0.228 0.000 2.876 194 V HA 0.502 4.622 4.120 0.000 0.000 0.312 194 V C 1.047 177.048 176.094 -0.155 0.000 1.085 194 V CA -0.825 61.414 62.300 -0.103 0.000 0.945 194 V CB 1.279 33.076 31.823 -0.044 0.000 1.017 194 V HN 0.257 nan 8.190 nan 0.000 0.428 195 L N 2.186 123.380 121.223 -0.049 0.000 2.043 195 L HA -0.193 4.147 4.340 0.000 0.000 0.212 195 L C 2.740 179.696 176.870 0.144 0.000 1.075 195 L CA 2.737 57.604 54.840 0.045 0.000 0.752 195 L CB -0.382 41.684 42.059 0.012 0.000 0.891 195 L HN 0.992 nan 8.230 nan 0.000 0.432 196 K N -1.067 119.375 120.400 0.070 0.000 2.057 196 K HA -0.048 4.272 4.320 0.000 0.000 0.206 196 K C 0.651 177.321 176.600 0.116 0.000 1.050 196 K CA 0.764 57.127 56.287 0.127 0.000 0.935 196 K CB -0.422 32.132 32.500 0.090 0.000 0.715 196 K HN 0.117 nan 8.250 nan 0.000 0.439 200 A N 0.522 123.446 122.820 0.172 0.000 1.986 200 A HA -0.214 4.107 4.320 0.000 0.000 0.220 200 A C 1.764 179.358 177.584 0.017 0.000 1.171 200 A CA 2.186 54.288 52.037 0.109 0.000 0.640 200 A CB -0.308 18.758 19.000 0.110 0.000 0.811 200 A HN 0.466 nan 8.150 nan 0.000 0.451 201 N N -2.194 116.468 118.700 -0.064 0.000 2.322 201 N HA 0.109 4.849 4.740 0.000 0.000 0.194 201 N C 0.371 175.495 175.510 -0.643 0.000 1.126 201 N CA 0.557 53.416 53.050 -0.319 0.000 0.845 201 N CB 0.132 38.405 38.487 -0.357 0.000 0.976 201 N HN 0.672 nan 8.380 nan 0.000 0.475 202 Y N -0.398 119.789 120.300 -0.189 0.000 2.697 202 Y HA 0.221 4.771 4.550 0.000 0.000 0.268 202 Y C 0.152 175.857 175.900 -0.325 0.000 1.092 202 Y CA -0.184 57.662 58.100 -0.423 0.000 1.304 202 Y CB 0.459 38.392 38.460 -0.878 0.000 1.446 202 Y HN -0.135 nan 8.280 nan 0.000 0.491 203 F N -2.443 117.709 119.950 0.337 0.000 2.842 203 F HA 0.532 5.059 4.527 0.000 0.000 0.319 203 F C -0.845 175.064 175.800 0.182 0.000 1.159 203 F CA -2.236 55.892 58.000 0.214 0.000 0.902 203 F CB 0.637 39.748 39.000 0.185 0.000 1.311 203 F HN -0.409 nan 8.300 nan 0.000 0.453 204 R N 0.499 121.248 120.500 0.416 0.000 2.594 204 R HA 0.689 5.029 4.340 0.000 0.000 0.272 204 R C -1.320 175.176 176.300 0.327 0.000 1.074 204 R CA -0.553 55.700 56.100 0.253 0.000 1.105 204 R CB 1.256 31.572 30.300 0.027 0.000 1.008 204 R HN 0.559 nan 8.270 nan 0.000 0.472 205 V N 2.658 122.762 119.914 0.316 0.000 2.350 205 V HA 0.495 4.615 4.120 0.000 0.000 0.285 205 V C 0.482 176.850 176.094 0.456 0.000 1.014 205 V CA -0.580 61.928 62.300 0.347 0.000 0.831 205 V CB 1.479 33.529 31.823 0.377 0.000 1.000 205 V HN 0.973 nan 8.190 nan 0.000 0.433 206 G N 2.449 111.433 108.800 0.307 0.000 2.735 206 G HA2 0.783 4.743 3.960 0.000 0.000 0.301 206 G HA3 0.783 4.743 3.960 0.000 0.000 0.301 206 G C -0.572 174.155 174.900 -0.288 0.000 1.279 206 G CA -0.158 45.024 45.100 0.136 0.000 1.019 206 G HN 0.734 nan 8.290 nan 0.000 0.497 207 S N -2.472 112.953 115.700 -0.459 0.000 3.287 207 S HA 0.737 5.207 4.470 0.000 0.000 0.324 207 S C -1.747 172.638 174.600 -0.358 0.000 1.205 207 S CA -0.326 57.496 58.200 -0.630 0.000 1.020 207 S CB 1.328 63.730 63.200 -1.331 0.000 1.398 207 S HN 0.866 nan 8.310 nan 0.000 0.679 208 V N 1.620 121.298 119.914 -0.394 0.000 2.733 208 V HA 0.582 4.702 4.120 0.000 0.000 0.306 208 V C -1.116 174.785 176.094 -0.322 0.000 1.084 208 V CA -0.522 61.525 62.300 -0.421 0.000 0.905 208 V CB 1.583 32.975 31.823 -0.719 0.000 1.010 208 V HN 0.740 nan 8.190 nan 0.000 0.424 209 L N 4.456 125.525 121.223 -0.256 0.000 2.333 209 L HA 0.719 5.059 4.340 0.000 0.000 0.269 209 L C -0.463 176.277 176.870 -0.217 0.000 1.010 209 L CA -0.463 54.257 54.840 -0.201 0.000 0.818 209 L CB 2.363 44.355 42.059 -0.112 0.000 1.306 209 L HN 0.946 nan 8.230 nan 0.000 0.430 210 N N -1.976 116.602 118.700 -0.203 0.000 2.902 210 N HA 0.223 4.963 4.740 0.000 0.000 0.268 210 N C 0.147 175.556 175.510 -0.169 0.000 1.450 210 N CA -0.284 52.663 53.050 -0.171 0.000 0.819 210 N CB 0.980 39.368 38.487 -0.165 0.000 1.540 210 N HN 0.378 nan 8.380 nan 0.000 0.545 211 S N -2.176 113.447 115.700 -0.128 0.000 2.447 211 S HA 0.035 4.505 4.470 0.000 0.000 0.233 211 S C 1.640 176.149 174.600 -0.152 0.000 1.006 211 S CA 0.893 59.017 58.200 -0.126 0.000 0.957 211 S CB -1.158 61.999 63.200 -0.073 0.000 0.773 211 S HN 0.748 nan 8.310 nan 0.000 0.507 212 G N 2.424 111.139 108.800 -0.141 0.000 2.454 212 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 212 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 212 G C 1.711 176.485 174.900 -0.210 0.000 1.217 212 G CA 1.462 46.473 45.100 -0.148 0.000 0.799 212 G HN 0.658 nan 8.290 nan 0.000 0.538 213 T N -0.496 113.926 114.554 -0.219 0.000 2.788 213 T HA -0.109 4.241 4.350 0.000 0.000 0.268 213 T C 2.152 176.592 174.700 -0.433 0.000 1.044 213 T CA 1.039 62.984 62.100 -0.258 0.000 1.139 213 T CB -0.648 68.093 68.868 -0.212 0.000 0.867 213 T HN 0.000 nan 8.240 nan 0.000 0.454 214 V N 2.842 122.435 119.914 -0.535 0.000 3.244 214 V HA -0.136 3.985 4.120 0.000 0.000 0.273 214 V C 1.194 176.544 176.094 -1.240 0.000 1.180 214 V CA 1.574 63.242 62.300 -1.053 0.000 1.182 214 V CB -1.192 30.270 31.823 -0.602 0.000 0.796 214 V HN 0.668 nan 8.190 nan 0.000 0.543 215 N N -0.150 118.140 118.700 -0.684 0.000 2.204 215 N HA 0.100 4.840 4.740 0.000 0.000 0.219 215 N C 0.199 175.502 175.510 -0.344 0.000 1.151 215 N CA -0.168 52.593 53.050 -0.482 0.000 0.867 215 N CB 0.229 38.553 38.487 -0.271 0.000 1.043 215 N HN 0.259 nan 8.380 nan 0.000 0.516 216 N N 1.108 119.588 118.700 -0.365 0.000 2.501 216 N HA 0.165 4.905 4.740 0.000 0.000 0.245 216 N C 0.489 175.923 175.510 -0.126 0.000 0.974 216 N CA 0.026 52.956 53.050 -0.199 0.000 0.941 216 N CB 1.132 39.518 38.487 -0.167 0.000 1.122 216 N HN -0.115 nan 8.380 nan 0.000 0.507 217 S N 2.336 118.000 115.700 -0.061 0.000 2.412 217 S HA -0.268 4.202 4.470 0.000 0.000 0.246 217 S C 1.825 176.432 174.600 0.012 0.000 1.073 217 S CA 2.533 60.738 58.200 0.007 0.000 1.186 217 S CB -0.400 62.812 63.200 0.020 0.000 1.084 217 S HN 0.841 nan 8.310 nan 0.000 0.434 218 S N 1.125 116.815 115.700 -0.017 0.000 2.453 218 S HA 0.122 4.592 4.470 0.000 0.000 0.231 218 S C 1.742 176.312 174.600 -0.050 0.000 1.005 218 S CA 0.620 58.803 58.200 -0.030 0.000 0.949 218 S CB -0.581 62.594 63.200 -0.042 0.000 0.774 218 S HN 0.462 nan 8.310 nan 0.000 0.510 219 I N 1.871 122.410 120.570 -0.053 0.000 2.233 219 I HA -0.144 4.026 4.170 0.000 0.000 0.243 219 I C 2.750 178.873 176.117 0.010 0.000 1.093 219 I CA 1.349 62.616 61.300 -0.055 0.000 1.380 219 I CB -0.301 37.646 38.000 -0.089 0.000 1.067 219 I HN 0.326 nan 8.210 nan 0.000 0.413 220 K N 1.620 122.062 120.400 0.071 0.000 2.020 220 K HA -0.261 4.059 4.320 0.000 0.000 0.212 220 K C 2.192 178.879 176.600 0.143 0.000 1.050 220 K CA 1.928 58.314 56.287 0.165 0.000 0.929 220 K CB -0.201 32.458 32.500 0.266 0.000 0.714 220 K HN 0.285 nan 8.250 nan 0.000 0.443 221 A N 1.292 124.162 122.820 0.084 0.000 1.917 221 A HA -0.191 4.129 4.320 0.000 0.000 0.219 221 A C 2.102 179.688 177.584 0.003 0.000 1.182 221 A CA 1.669 53.735 52.037 0.049 0.000 0.633 221 A CB -0.671 18.338 19.000 0.017 0.000 0.819 221 A HN 0.437 nan 8.150 nan 0.000 0.448 222 L N 0.101 121.295 121.223 -0.048 0.000 1.994 222 L HA -0.141 4.199 4.340 0.000 0.000 0.208 222 L C 2.300 179.156 176.870 -0.023 0.000 1.071 222 L CA 1.800 56.555 54.840 -0.142 0.000 0.745 222 L CB -0.318 41.591 42.059 -0.250 0.000 0.892 222 L HN 0.422 nan 8.230 nan 0.000 0.431 223 I N -0.869 119.785 120.570 0.141 0.000 2.179 223 I HA -0.316 3.854 4.170 0.000 0.000 0.242 223 I C 2.589 178.838 176.117 0.221 0.000 1.088 223 I CA 1.479 62.971 61.300 0.320 0.000 1.357 223 I CB -1.111 37.092 38.000 0.339 0.000 1.051 223 I HN 0.313 nan 8.210 nan 0.000 0.409 224 L N 0.390 121.731 121.223 0.198 0.000 1.990 224 L HA -0.257 4.083 4.340 0.000 0.000 0.213 224 L C 2.922 179.821 176.870 0.048 0.000 1.072 224 L CA 1.652 56.562 54.840 0.118 0.000 0.755 224 L CB -0.654 41.473 42.059 0.113 0.000 0.889 224 L HN 0.236 nan 8.230 nan 0.000 0.432 225 R N -0.469 120.038 120.500 0.011 0.000 2.081 225 R HA -0.159 4.182 4.340 0.000 0.000 0.235 225 R C 2.002 178.257 176.300 -0.075 0.000 1.131 225 R CA 1.560 57.642 56.100 -0.031 0.000 0.960 225 R CB 0.158 30.420 30.300 -0.062 0.000 0.856 225 R HN 0.401 nan 8.270 nan 0.000 0.436 226 E N -1.333 118.761 120.200 -0.175 0.000 2.332 226 E HA 0.070 4.420 4.350 0.000 0.000 0.202 226 E C -0.243 176.102 176.600 -0.425 0.000 0.877 226 E CA 0.230 56.403 56.400 -0.378 0.000 0.979 226 E CB 0.349 29.626 29.700 -0.705 0.000 0.969 226 E HN 0.073 nan 8.360 nan 0.000 0.495 227 F N 2.681 122.687 119.950 0.094 0.000 2.421 227 F HA 0.217 4.744 4.527 0.000 0.000 0.337 227 F C 0.979 176.826 175.800 0.079 0.000 1.105 227 F CA -1.011 57.050 58.000 0.101 0.000 1.049 227 F CB 0.812 39.871 39.000 0.099 0.000 1.139 227 F HN -0.101 nan 8.300 nan 0.000 0.479 228 N N -0.307 118.548 118.700 0.258 0.000 2.275 228 N HA 0.176 4.916 4.740 0.000 0.000 0.236 228 N C -0.604 174.963 175.510 0.095 0.000 1.154 228 N CA -0.181 52.950 53.050 0.136 0.000 0.866 228 N CB 0.939 39.470 38.487 0.073 0.000 1.093 228 N HN 0.336 nan 8.380 nan 0.000 0.515 229 S N -0.021 115.782 115.700 0.171 0.000 2.546 229 S HA 0.702 5.172 4.470 0.000 0.000 0.274 229 S C -1.897 172.782 174.600 0.132 0.000 1.121 229 S CA -0.754 57.537 58.200 0.152 0.000 0.887 229 S CB 0.877 64.196 63.200 0.198 0.000 1.094 229 S HN 0.090 nan 8.310 nan 0.000 0.474 230 I N 3.043 123.684 120.570 0.118 0.000 2.656 230 I HA 0.368 4.538 4.170 0.000 0.000 0.292 230 I C -0.333 175.779 176.117 -0.008 0.000 1.144 230 I CA -0.348 60.968 61.300 0.027 0.000 1.038 230 I CB 2.149 40.179 38.000 0.051 0.000 1.244 230 I HN 0.628 nan 8.210 nan 0.000 0.420 231 T N 3.681 118.184 114.554 -0.086 0.000 2.895 231 T HA 0.348 4.698 4.350 0.000 0.000 0.283 231 T C -0.248 174.351 174.700 -0.168 0.000 1.014 231 T CA -0.310 61.726 62.100 -0.108 0.000 1.037 231 T CB 1.474 70.311 68.868 -0.051 0.000 1.006 231 T HN 0.550 nan 8.240 nan 0.000 0.468 232 C N 2.616 121.846 119.300 -0.116 0.000 2.482 232 C HA 0.188 4.648 4.460 0.000 0.000 0.378 232 C C 2.189 177.103 174.990 -0.127 0.000 1.284 232 C CA -0.425 58.519 59.018 -0.123 0.000 1.826 232 C CB -0.669 27.023 27.740 -0.079 0.000 2.473 232 C HN 1.087 nan 8.230 nan 0.000 0.562 233 E N 2.160 122.202 120.200 -0.265 0.000 2.097 233 E HA -0.199 4.151 4.350 0.000 0.000 0.196 233 E C 1.405 177.998 176.600 -0.010 0.000 1.000 233 E CA 1.605 57.824 56.400 -0.301 0.000 0.804 233 E CB 0.213 29.683 29.700 -0.384 0.000 0.740 233 E HN 0.726 nan 8.360 nan 0.000 0.454 234 N N -1.226 117.460 118.700 -0.023 0.000 2.113 234 N HA 0.032 4.772 4.740 0.000 0.000 0.236 234 N C -0.246 175.268 175.510 0.006 0.000 1.263 234 N CA 0.052 53.115 53.050 0.020 0.000 0.831 234 N CB 0.569 39.066 38.487 0.018 0.000 1.259 234 N HN -0.035 nan 8.380 nan 0.000 0.469 238 P HA -0.242 nan 4.420 nan 0.000 0.216 238 P C 0.556 177.785 177.300 -0.119 0.000 1.157 238 P CA 1.821 64.826 63.100 -0.159 0.000 0.880 238 P CB 0.086 31.544 31.700 -0.404 0.000 0.791 239 D N -0.815 119.539 120.400 -0.076 0.000 2.350 239 D HA -0.067 4.573 4.640 0.000 0.000 0.216 239 D C 1.446 177.774 176.300 0.048 0.000 0.968 239 D CA 1.125 55.106 54.000 -0.033 0.000 0.894 239 D CB -0.913 39.874 40.800 -0.022 0.000 0.909 239 D HN 0.147 nan 8.370 nan 0.000 0.520 240 A N -0.094 122.758 122.820 0.054 0.000 2.195 240 A HA 0.163 4.483 4.320 0.000 0.000 0.210 240 A C 1.974 179.617 177.584 0.099 0.000 1.165 240 A CA 1.084 53.165 52.037 0.073 0.000 0.806 240 A CB -0.188 18.844 19.000 0.053 0.000 0.847 240 A HN 0.374 nan 8.150 nan 0.000 0.482 241 T N -3.265 111.363 114.554 0.123 0.000 2.959 241 T HA 0.445 4.795 4.350 0.000 0.000 0.254 241 T C 0.436 175.278 174.700 0.237 0.000 1.003 241 T CA -0.257 61.945 62.100 0.171 0.000 0.950 241 T CB -0.344 68.644 68.868 0.200 0.000 1.090 241 T HN 0.102 nan 8.240 nan 0.000 0.503 242 L N 1.981 123.340 121.223 0.227 0.000 2.453 242 L HA 0.587 4.927 4.340 0.000 0.000 0.261 242 L C -0.538 176.565 176.870 0.388 0.000 1.179 242 L CA -0.867 54.170 54.840 0.329 0.000 0.813 242 L CB 1.310 43.508 42.059 0.230 0.000 1.110 242 L HN -0.007 nan 8.230 nan 0.000 0.466 243 V N 1.934 122.094 119.914 0.409 0.000 2.443 243 V HA 0.136 4.257 4.120 0.000 0.000 0.293 243 V C 0.553 176.729 176.094 0.136 0.000 1.021 243 V CA -0.433 62.014 62.300 0.246 0.000 0.848 243 V CB 1.345 33.257 31.823 0.147 0.000 0.998 243 V HN 0.856 nan 8.190 nan 0.000 0.424 244 Q N 2.693 122.415 119.800 -0.131 0.000 2.020 244 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 244 Q C 1.401 177.114 176.000 -0.478 0.000 0.982 244 Q CA 1.618 56.953 55.803 -0.779 0.000 0.838 244 Q CB 0.041 28.231 28.738 -0.913 0.000 0.899 244 Q HN 0.745 nan 8.270 nan 0.000 0.423 245 S N -0.278 115.252 115.700 -0.283 0.000 2.571 245 S HA 0.206 4.676 4.470 0.000 0.000 0.297 245 S C 0.551 175.036 174.600 -0.190 0.000 1.234 245 S CA 0.625 58.699 58.200 -0.210 0.000 1.120 245 S CB -0.417 62.711 63.200 -0.120 0.000 0.923 245 S HN 0.699 nan 8.310 nan 0.000 0.504 246 G N 4.140 112.797 108.800 -0.238 0.000 2.225 246 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 246 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 246 G C 0.263 175.010 174.900 -0.256 0.000 1.024 246 G CA 0.447 45.412 45.100 -0.225 0.000 0.784 246 G HN 0.796 nan 8.290 nan 0.000 0.507 247 S N -0.605 114.865 115.700 -0.385 0.000 2.614 247 S HA 0.783 5.253 4.470 0.000 0.000 0.265 247 S C 0.629 174.856 174.600 -0.621 0.000 1.303 247 S CA 0.588 58.572 58.200 -0.359 0.000 1.000 247 S CB 1.469 64.552 63.200 -0.196 0.000 0.935 247 S HN 1.490 nan 8.310 nan 0.000 0.551 248 T N -0.577 113.781 114.554 -0.326 0.000 2.889 248 T HA 0.347 4.697 4.350 0.000 0.000 0.315 248 T C 0.435 175.218 174.700 0.138 0.000 1.291 248 T CA -0.945 61.038 62.100 -0.195 0.000 1.028 248 T CB 0.724 69.533 68.868 -0.100 0.000 1.235 248 T HN 0.330 nan 8.240 nan 0.000 0.491 249 N N 1.284 120.153 118.700 0.281 0.000 2.242 249 N HA -0.143 4.597 4.740 0.000 0.000 0.193 249 N C 1.580 177.151 175.510 0.102 0.000 1.000 249 N CA 2.333 55.499 53.050 0.192 0.000 0.885 249 N CB -0.475 38.087 38.487 0.124 0.000 0.988 249 N HN 0.939 nan 8.380 nan 0.000 0.444 250 T N -5.223 109.374 114.554 0.071 0.000 3.043 250 T HA 0.220 4.570 4.350 0.000 0.000 0.272 250 T C 0.092 174.812 174.700 0.034 0.000 0.990 250 T CA -0.521 61.607 62.100 0.045 0.000 0.897 250 T CB 0.200 69.089 68.868 0.035 0.000 1.111 250 T HN -0.047 nan 8.240 nan 0.000 0.529 251 N N 1.302 120.023 118.700 0.035 0.000 2.576 251 N HA 0.374 5.114 4.740 0.000 0.000 0.269 251 N C -1.483 174.062 175.510 0.059 0.000 1.058 251 N CA -0.707 52.362 53.050 0.032 0.000 0.860 251 N CB 0.725 39.217 38.487 0.007 0.000 1.249 251 N HN 0.096 nan 8.380 nan 0.000 0.525 252 I N 3.259 123.899 120.570 0.116 0.000 2.312 252 I HA 0.266 4.437 4.170 0.000 0.000 0.291 252 I C 0.780 177.014 176.117 0.195 0.000 1.031 252 I CA -0.370 61.053 61.300 0.206 0.000 1.293 252 I CB 0.480 38.681 38.000 0.334 0.000 1.403 252 I HN 0.338 nan 8.210 nan 0.000 0.484 253 R N 4.999 125.600 120.500 0.168 0.000 2.442 253 R HA 0.426 4.766 4.340 0.000 0.000 0.291 253 R C -0.213 176.212 176.300 0.208 0.000 1.069 253 R CA -0.210 55.977 56.100 0.145 0.000 1.022 253 R CB 1.141 31.493 30.300 0.087 0.000 0.976 253 R HN 0.551 nan 8.270 nan 0.000 0.443 254 V N -1.276 118.736 119.914 0.162 0.000 3.141 254 V HA 0.844 4.964 4.120 0.000 0.000 0.312 254 V C -0.669 175.495 176.094 0.118 0.000 1.157 254 V CA -0.729 61.671 62.300 0.166 0.000 1.041 254 V CB 2.235 34.114 31.823 0.093 0.000 1.071 254 V HN 0.742 nan 8.190 nan 0.000 0.441 255 S N 0.854 116.619 115.700 0.110 0.000 2.535 255 S HA 0.581 5.052 4.470 0.000 0.000 0.272 255 S C -0.537 174.104 174.600 0.068 0.000 1.149 255 S CA -0.679 57.573 58.200 0.086 0.000 0.888 255 S CB 1.617 64.881 63.200 0.108 0.000 1.110 255 S HN 0.925 nan 8.310 nan 0.000 0.463 256 L N 3.780 125.032 121.223 0.048 0.000 2.741 256 L HA 0.331 4.671 4.340 0.000 0.000 0.237 256 L C 1.318 178.216 176.870 0.047 0.000 1.178 256 L CA -0.260 54.602 54.840 0.037 0.000 0.973 256 L CB -0.523 41.555 42.059 0.031 0.000 1.255 256 L HN 0.544 nan 8.230 nan 0.000 0.498 257 N N 0.857 119.599 118.700 0.070 0.000 2.120 257 N HA -0.125 4.615 4.740 0.000 0.000 0.188 257 N C 1.944 177.505 175.510 0.085 0.000 1.024 257 N CA 1.116 54.216 53.050 0.082 0.000 0.852 257 N CB 0.029 38.606 38.487 0.150 0.000 1.003 257 N HN 0.179 nan 8.380 nan 0.000 0.424 258 R N 0.321 120.868 120.500 0.078 0.000 2.081 258 R HA 0.052 4.392 4.340 0.000 0.000 0.235 258 R C 1.706 178.019 176.300 0.020 0.000 1.131 258 R CA 1.174 57.308 56.100 0.057 0.000 0.960 258 R CB -0.690 29.640 30.300 0.051 0.000 0.856 258 R HN 0.232 nan 8.270 nan 0.000 0.436 259 A N 0.626 123.448 122.820 0.002 0.000 2.208 259 A HA 0.229 4.549 4.320 0.000 0.000 0.209 259 A C 2.195 179.739 177.584 -0.067 0.000 1.161 259 A CA 0.898 52.912 52.037 -0.038 0.000 0.782 259 A CB -0.149 18.819 19.000 -0.054 0.000 0.816 259 A HN 0.292 nan 8.150 nan 0.000 0.477 260 A N 0.680 123.477 122.820 -0.038 0.000 1.858 260 A HA -0.126 4.194 4.320 0.000 0.000 0.216 260 A C 2.428 179.995 177.584 -0.028 0.000 1.190 260 A CA 2.173 54.177 52.037 -0.054 0.000 0.617 260 A CB -1.064 17.966 19.000 0.049 0.000 0.827 260 A HN 0.659 nan 8.150 nan 0.000 0.443 261 S N 0.274 115.998 115.700 0.040 0.000 2.402 261 S HA -0.187 4.283 4.470 0.000 0.000 0.233 261 S C 1.770 176.478 174.600 0.180 0.000 1.030 261 S CA 1.650 59.928 58.200 0.130 0.000 1.003 261 S CB -0.688 62.588 63.200 0.126 0.000 0.813 261 S HN 0.519 nan 8.310 nan 0.000 0.477 262 I N 1.547 122.168 120.570 0.085 0.000 2.141 262 I HA -0.133 4.037 4.170 0.000 0.000 0.236 262 I C 2.341 178.489 176.117 0.051 0.000 1.071 262 I CA 1.083 62.446 61.300 0.104 0.000 1.345 262 I CB -0.502 37.508 38.000 0.016 0.000 1.066 262 I HN 0.201 nan 8.210 nan 0.000 0.406 263 L N 0.573 121.717 121.223 -0.133 0.000 2.051 263 L HA -0.291 4.050 4.340 0.000 0.000 0.214 263 L C 2.345 179.033 176.870 -0.303 0.000 1.076 263 L CA 1.698 56.354 54.840 -0.307 0.000 0.758 263 L CB -0.941 40.717 42.059 -0.669 0.000 0.890 263 L HN 0.372 nan 8.230 nan 0.000 0.433 264 N N 0.215 118.769 118.700 -0.244 0.000 2.166 264 N HA -0.251 4.490 4.740 0.000 0.000 0.186 264 N C 1.699 177.285 175.510 0.125 0.000 1.019 264 N CA 1.319 54.420 53.050 0.084 0.000 0.856 264 N CB -0.219 38.430 38.487 0.270 0.000 0.993 264 N HN 0.351 nan 8.380 nan 0.000 0.426 265 F N -0.081 119.843 119.950 -0.043 0.000 2.259 265 F HA -0.005 4.522 4.527 0.000 0.000 0.298 265 F C 2.037 177.766 175.800 -0.118 0.000 1.088 265 F CA 0.741 58.653 58.000 -0.148 0.000 1.358 265 F CB -0.362 38.364 39.000 -0.457 0.000 1.040 265 F HN 0.062 nan 8.300 nan 0.000 0.505 266 C N 0.699 119.988 119.300 -0.019 0.000 2.466 266 C HA 0.069 4.529 4.460 0.000 0.000 0.278 266 C C 3.162 178.084 174.990 -0.115 0.000 1.288 266 C CA 0.978 59.941 59.018 -0.091 0.000 1.722 266 C CB -1.572 26.198 27.740 0.049 0.000 2.017 266 C HN 0.659 nan 8.230 nan 0.000 0.488 267 A N 0.164 122.961 122.820 -0.039 0.000 1.835 267 A HA -0.275 4.045 4.320 0.000 0.000 0.215 267 A C 2.025 179.589 177.584 -0.032 0.000 1.199 267 A CA 1.800 53.846 52.037 0.015 0.000 0.615 267 A CB -0.983 18.096 19.000 0.130 0.000 0.838 267 A HN 0.664 nan 8.150 nan 0.000 0.444 268 Q N -0.910 118.863 119.800 -0.045 0.000 2.325 268 Q HA -0.161 4.179 4.340 0.000 0.000 0.211 268 Q C 0.585 176.489 176.000 -0.161 0.000 0.988 268 Q CA 1.481 57.230 55.803 -0.090 0.000 0.887 268 Q CB -0.045 28.644 28.738 -0.083 0.000 0.915 268 Q HN 0.613 nan 8.270 nan 0.000 0.440 269 N N -0.397 118.155 118.700 -0.246 0.000 2.194 269 N HA 0.007 4.747 4.740 0.000 0.000 0.231 269 N C -0.816 174.582 175.510 -0.188 0.000 1.247 269 N CA -0.023 52.856 53.050 -0.285 0.000 0.884 269 N CB 0.672 38.812 38.487 -0.579 0.000 1.146 269 N HN 0.096 nan 8.380 nan 0.000 0.516 270 N N 1.361 119.985 118.700 -0.126 0.000 2.678 270 N HA -0.203 4.537 4.740 0.000 0.000 0.268 270 N C -1.162 174.308 175.510 -0.067 0.000 1.010 270 N CA 0.571 53.577 53.050 -0.074 0.000 0.784 270 N CB -1.213 37.241 38.487 -0.055 0.000 0.905 270 N HN 0.373 nan 8.380 nan 0.000 0.552 271 I N 0.587 121.118 120.570 -0.064 0.000 2.404 271 I HA 0.535 4.705 4.170 0.000 0.000 0.293 271 I C 0.992 177.118 176.117 0.015 0.000 0.992 271 I CA -0.815 60.476 61.300 -0.015 0.000 1.149 271 I CB 1.707 39.713 38.000 0.009 0.000 1.315 271 I HN 0.330 nan 8.210 nan 0.000 0.446 272 A N 5.938 128.761 122.820 0.006 0.000 2.259 272 A HA 0.781 5.101 4.320 0.000 0.000 0.278 272 A C -0.453 177.270 177.584 0.230 0.000 1.107 272 A CA -0.342 51.742 52.037 0.077 0.000 0.828 272 A CB 0.857 19.774 19.000 -0.138 0.000 1.111 272 A HN 0.471 nan 8.150 nan 0.000 0.498 273 V N 0.628 120.766 119.914 0.372 0.000 2.808 273 V HA 0.389 4.509 4.120 0.000 0.000 0.308 273 V C -0.486 175.636 176.094 0.047 0.000 1.099 273 V CA -0.688 61.732 62.300 0.199 0.000 0.920 273 V CB 2.012 33.871 31.823 0.061 0.000 1.014 273 V HN 0.930 nan 8.190 nan 0.000 0.425 274 R N 2.552 122.980 120.500 -0.119 0.000 2.265 274 R HA 0.588 4.928 4.340 0.000 0.000 0.319 274 R C 0.364 176.426 176.300 -0.396 0.000 1.006 274 R CA -0.441 55.445 56.100 -0.357 0.000 0.880 274 R CB 1.642 31.719 30.300 -0.373 0.000 1.077 274 R HN 0.869 nan 8.270 nan 0.000 0.454 275 G N 1.210 109.576 108.800 -0.722 0.000 2.432 275 G HA2 0.196 4.156 3.960 0.000 0.000 0.257 275 G HA3 0.196 4.156 3.960 0.000 0.000 0.257 275 G C -0.847 173.416 174.900 -1.061 0.000 1.238 275 G CA 0.061 44.278 45.100 -1.472 0.000 0.838 275 G HN 0.676 nan 8.290 nan 0.000 0.547 276 H N -0.527 118.137 119.070 -0.677 0.000 3.287 276 H HA 0.520 5.076 4.556 0.000 0.000 0.330 276 H C -0.835 174.427 175.328 -0.111 0.000 1.064 276 H CA -0.033 55.848 56.048 -0.278 0.000 1.544 276 H CB 1.421 31.062 29.762 -0.202 0.000 1.918 276 H HN 0.743 nan 8.280 nan 0.000 0.477 277 T N 4.135 118.536 114.554 -0.256 0.000 2.885 277 T HA 0.281 4.631 4.350 0.000 0.000 0.322 277 T C 0.401 175.179 174.700 0.130 0.000 1.387 277 T CA -0.635 61.435 62.100 -0.050 0.000 1.041 277 T CB 1.023 69.685 68.868 -0.343 0.000 1.287 277 T HN 0.448 nan 8.240 nan 0.000 0.491 278 L N 2.073 123.404 121.223 0.180 0.000 2.162 278 L HA 0.374 4.714 4.340 0.000 0.000 0.205 278 L C 0.314 177.286 176.870 0.169 0.000 1.086 278 L CA 0.478 55.437 54.840 0.199 0.000 0.778 278 L CB 0.155 42.224 42.059 0.017 0.000 0.928 278 L HN 0.359 nan 8.230 nan 0.000 0.446 279 V N -1.546 118.417 119.914 0.082 0.000 2.789 279 V HA 0.487 4.608 4.120 0.000 0.000 0.311 279 V C -1.538 174.705 176.094 0.249 0.000 1.073 279 V CA -0.676 61.667 62.300 0.070 0.000 0.921 279 V CB 2.629 34.317 31.823 -0.224 0.000 1.009 279 V HN 0.189 nan 8.190 nan 0.000 0.426 280 W N 4.335 125.748 121.300 0.187 0.000 3.901 280 W HA 0.370 5.030 4.660 0.000 0.000 0.274 280 W C 0.773 177.475 176.519 0.305 0.000 1.278 280 W CA -1.026 56.407 57.345 0.147 0.000 1.235 280 W CB 0.998 30.433 29.460 -0.041 0.000 1.261 280 W HN 0.848 nan 8.180 nan 0.000 0.546 281 H N 1.204 120.489 119.070 0.359 0.000 2.491 281 H HA 0.086 4.642 4.556 0.000 0.000 0.290 281 H C 0.560 175.707 175.328 -0.302 0.000 1.050 281 H CA 1.269 57.382 56.048 0.109 0.000 1.309 281 H CB 0.104 29.909 29.762 0.071 0.000 1.392 281 H HN 0.097 nan 8.280 nan 0.000 0.554 282 S N -0.350 114.541 115.700 -1.349 0.000 2.739 282 S HA 0.189 4.659 4.470 0.000 0.000 0.306 282 S C 0.048 174.112 174.600 -0.893 0.000 1.115 282 S CA -0.482 56.927 58.200 -1.318 0.000 0.985 282 S CB 1.402 63.403 63.200 -1.998 0.000 1.133 282 S HN 0.485 nan 8.310 nan 0.000 0.541 283 Q N 0.091 119.530 119.800 -0.601 0.000 2.411 283 Q HA -0.154 4.186 4.340 0.000 0.000 0.305 283 Q C -0.995 174.946 176.000 -0.098 0.000 1.273 283 Q CA 1.058 56.723 55.803 -0.230 0.000 0.895 283 Q CB -1.632 27.060 28.738 -0.076 0.000 1.198 283 Q HN 0.598 nan 8.270 nan 0.000 0.470 284 T N 0.580 115.075 114.554 -0.099 0.000 3.011 284 T HA 0.450 4.800 4.350 0.000 0.000 0.303 284 T C -2.630 172.057 174.700 -0.021 0.000 0.997 284 T CA -1.166 60.870 62.100 -0.107 0.000 1.007 284 T CB 1.849 70.714 68.868 -0.005 0.000 1.017 284 T HN -0.077 nan 8.240 nan 0.000 0.443 285 P HA 0.262 nan 4.420 nan 0.000 0.275 285 P C 0.594 177.685 177.300 -0.349 0.000 1.228 285 P CA -0.412 62.514 63.100 -0.290 0.000 0.786 285 P CB 0.946 32.321 31.700 -0.542 0.000 0.927 286 Q N 2.582 122.197 119.800 -0.309 0.000 2.167 286 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 286 Q C 1.620 177.493 176.000 -0.212 0.000 0.970 286 Q CA 1.407 56.934 55.803 -0.461 0.000 0.855 286 Q CB -0.297 27.884 28.738 -0.927 0.000 0.911 286 Q HN 0.692 nan 8.270 nan 0.000 0.438 287 W N -0.519 120.702 121.300 -0.132 0.000 2.350 287 W HA -0.220 4.440 4.660 0.000 0.000 0.289 287 W C 1.308 177.714 176.519 -0.187 0.000 1.215 287 W CA 0.124 57.381 57.345 -0.147 0.000 1.236 287 W CB -1.055 28.375 29.460 -0.049 0.000 1.130 287 W HN 0.159 nan 8.180 nan 0.000 0.541 288 F N 1.130 120.621 119.950 -0.763 0.000 2.449 288 F HA -0.100 4.427 4.527 0.000 0.000 0.299 288 F C 1.089 176.363 175.800 -0.877 0.000 1.092 288 F CA 1.347 58.802 58.000 -0.908 0.000 1.446 288 F CB -0.443 37.749 39.000 -1.346 0.000 1.084 288 F HN -0.247 nan 8.300 nan 0.000 0.567 289 F N -0.302 119.457 119.950 -0.319 0.000 2.682 289 F HA 0.270 4.797 4.527 0.000 0.000 0.308 289 F C 0.313 175.882 175.800 -0.385 0.000 1.093 289 F CA -0.314 57.498 58.000 -0.313 0.000 1.244 289 F CB -0.023 38.892 39.000 -0.142 0.000 1.052 289 F HN -0.413 nan 8.300 nan 0.000 0.573 290 K N 1.076 121.274 120.400 -0.337 0.000 2.221 290 K HA 0.159 4.479 4.320 0.000 0.000 0.258 290 K C 0.437 176.793 176.600 -0.407 0.000 0.944 290 K CA -0.194 55.870 56.287 -0.371 0.000 0.823 290 K CB 1.559 33.848 32.500 -0.352 0.000 1.113 290 K HN 0.028 nan 8.250 nan 0.000 0.431 291 D N 1.365 121.596 120.400 -0.283 0.000 2.203 291 D HA -0.249 4.391 4.640 0.000 0.000 0.199 291 D C 0.587 176.790 176.300 -0.161 0.000 0.997 291 D CA 1.613 55.485 54.000 -0.214 0.000 0.863 291 D CB -0.057 40.678 40.800 -0.108 0.000 0.928 291 D HN 0.566 nan 8.370 nan 0.000 0.458 292 N N -0.622 118.004 118.700 -0.123 0.000 2.338 292 N HA 0.012 4.752 4.740 0.000 0.000 0.251 292 N C -0.233 175.367 175.510 0.150 0.000 1.199 292 N CA -0.819 52.258 53.050 0.044 0.000 0.879 292 N CB -1.288 37.202 38.487 0.005 0.000 1.159 292 N HN 0.163 nan 8.380 nan 0.000 0.514 293 F N -0.163 119.766 119.950 -0.035 0.000 3.082 293 F HA -0.275 4.252 4.527 0.000 0.000 0.272 293 F C 0.149 175.900 175.800 -0.082 0.000 0.936 293 F CA 0.832 58.827 58.000 -0.007 0.000 0.920 293 F CB -1.529 37.392 39.000 -0.132 0.000 0.901 293 F HN 0.222 nan 8.300 nan 0.000 0.695 294 Q N 0.089 119.920 119.800 0.051 0.000 2.235 294 Q HA 0.175 4.515 4.340 0.000 0.000 0.256 294 Q C 1.039 177.058 176.000 0.031 0.000 0.951 294 Q CA -0.595 55.216 55.803 0.012 0.000 0.890 294 Q CB 1.307 30.023 28.738 -0.036 0.000 1.279 294 Q HN 0.096 nan 8.270 nan 0.000 0.444 295 D N 1.171 121.611 120.400 0.066 0.000 2.190 295 D HA -0.135 4.505 4.640 0.000 0.000 0.200 295 D C 0.328 176.537 176.300 -0.152 0.000 0.992 295 D CA 1.291 55.283 54.000 -0.013 0.000 0.854 295 D CB 0.241 41.052 40.800 0.019 0.000 0.936 295 D HN 0.529 nan 8.370 nan 0.000 0.462 296 N N 0.195 118.823 118.700 -0.119 0.000 3.044 296 N HA 0.279 5.019 4.740 0.000 0.000 0.254 296 N C 0.288 175.702 175.510 -0.159 0.000 1.253 296 N CA -0.422 52.536 53.050 -0.152 0.000 0.944 296 N CB 1.082 39.514 38.487 -0.091 0.000 1.217 296 N HN -0.057 nan 8.380 nan 0.000 0.498 297 G N 1.174 109.828 108.800 -0.243 0.000 3.247 297 G HA2 0.430 4.391 3.960 0.000 0.000 0.163 297 G HA3 0.430 4.391 3.960 0.000 0.000 0.163 297 G C -0.868 173.875 174.900 -0.261 0.000 1.206 297 G CA -0.683 44.288 45.100 -0.216 0.000 0.918 297 G HN 0.460 nan 8.290 nan 0.000 0.625 298 N N -1.492 117.048 118.700 -0.267 0.000 2.262 298 N HA 0.376 5.116 4.740 0.000 0.000 0.295 298 N C -1.540 173.811 175.510 -0.265 0.000 1.161 298 N CA -0.652 52.259 53.050 -0.232 0.000 0.767 298 N CB 2.055 40.494 38.487 -0.080 0.000 1.499 298 N HN 0.485 nan 8.380 nan 0.000 0.476 299 W N 1.488 122.752 121.300 -0.060 0.000 2.181 299 W HA 0.264 4.924 4.660 0.000 0.000 0.335 299 W C 0.669 177.145 176.519 -0.072 0.000 1.310 299 W CA -0.628 56.678 57.345 -0.065 0.000 1.226 299 W CB 0.191 29.613 29.460 -0.063 0.000 1.155 299 W HN 0.141 nan 8.180 nan 0.000 0.565 300 V N 1.159 121.142 119.914 0.115 0.000 3.036 300 V HA 0.497 4.618 4.120 0.000 0.000 0.308 300 V C 0.575 176.680 176.094 0.020 0.000 1.070 300 V CA -1.106 61.200 62.300 0.011 0.000 1.056 300 V CB 1.107 32.884 31.823 -0.076 0.000 1.084 300 V HN 0.559 nan 8.190 nan 0.000 0.471 301 S N 1.165 116.860 115.700 -0.009 0.000 2.580 301 S HA 0.085 4.555 4.470 0.000 0.000 0.266 301 S C 1.046 175.601 174.600 -0.074 0.000 1.354 301 S CA 0.594 58.779 58.200 -0.026 0.000 1.008 301 S CB 0.601 63.795 63.200 -0.010 0.000 0.898 301 S HN 0.912 nan 8.310 nan 0.000 0.555 302 Q N 1.668 121.388 119.800 -0.132 0.000 2.002 302 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 302 Q C 2.432 178.412 176.000 -0.033 0.000 0.988 302 Q CA 1.880 57.546 55.803 -0.228 0.000 0.843 302 Q CB -0.774 27.837 28.738 -0.212 0.000 0.908 302 Q HN 0.807 nan 8.270 nan 0.000 0.420 303 S N 0.207 115.919 115.700 0.020 0.000 2.399 303 S HA -0.154 4.316 4.470 0.000 0.000 0.235 303 S C 1.236 175.878 174.600 0.071 0.000 1.063 303 S CA 0.958 59.198 58.200 0.066 0.000 1.070 303 S CB -0.323 62.908 63.200 0.050 0.000 0.904 303 S HN 0.135 nan 8.310 nan 0.000 0.456 307 Q N 1.078 120.960 119.800 0.135 0.000 1.975 307 Q HA -0.046 4.295 4.340 0.000 0.000 0.205 307 Q C 1.827 177.860 176.000 0.056 0.000 0.990 307 Q CA 1.228 57.070 55.803 0.065 0.000 0.845 307 Q CB -0.073 28.701 28.738 0.059 0.000 0.913 307 Q HN 0.234 nan 8.270 nan 0.000 0.420 308 R N 0.322 120.848 120.500 0.043 0.000 2.105 308 R HA -0.159 4.181 4.340 0.000 0.000 0.239 308 R C 2.343 178.739 176.300 0.159 0.000 1.135 308 R CA 1.046 57.139 56.100 -0.012 0.000 0.967 308 R CB -0.549 29.550 30.300 -0.335 0.000 0.861 308 R HN 0.196 nan 8.270 nan 0.000 0.442 309 L N 1.443 122.837 121.223 0.285 0.000 1.988 309 L HA -0.136 4.205 4.340 0.000 0.000 0.207 309 L C 2.332 179.369 176.870 0.277 0.000 1.071 309 L CA 1.851 56.979 54.840 0.480 0.000 0.744 309 L CB -0.677 41.765 42.059 0.638 0.000 0.893 309 L HN 0.132 nan 8.230 nan 0.000 0.433 310 E N -1.149 119.000 120.200 -0.084 0.000 2.049 310 E HA -0.281 4.070 4.350 0.000 0.000 0.198 310 E C 2.289 178.809 176.600 -0.134 0.000 1.007 310 E CA 1.620 57.733 56.400 -0.478 0.000 0.809 310 E CB -0.281 28.921 29.700 -0.830 0.000 0.749 310 E HN 0.548 nan 8.360 nan 0.000 0.450 311 S N -0.807 114.868 115.700 -0.042 0.000 2.359 311 S HA -0.260 4.210 4.470 0.000 0.000 0.223 311 S C 1.868 176.501 174.600 0.056 0.000 1.039 311 S CA 1.665 59.865 58.200 -0.000 0.000 1.042 311 S CB -0.615 62.622 63.200 0.062 0.000 0.915 311 S HN 0.565 nan 8.310 nan 0.000 0.439 312 Y N 1.582 121.938 120.300 0.094 0.000 2.224 312 Y HA -0.065 4.486 4.550 0.000 0.000 0.289 312 Y C 1.859 177.774 175.900 0.026 0.000 1.146 312 Y CA 1.672 59.852 58.100 0.134 0.000 1.182 312 Y CB -0.411 38.224 38.460 0.291 0.000 0.983 312 Y HN 0.331 nan 8.280 nan 0.000 0.524 313 I N 0.076 120.622 120.570 -0.039 0.000 2.193 313 I HA -0.262 3.908 4.170 0.000 0.000 0.240 313 I C 2.601 178.623 176.117 -0.157 0.000 1.084 313 I CA 1.490 62.714 61.300 -0.127 0.000 1.365 313 I CB -0.512 37.596 38.000 0.180 0.000 1.064 313 I HN 0.101 nan 8.210 nan 0.000 0.410 314 K N 1.017 121.218 120.400 -0.331 0.000 2.020 314 K HA -0.183 4.138 4.320 0.000 0.000 0.212 314 K C 0.873 177.274 176.600 -0.331 0.000 1.050 314 K CA 1.386 57.235 56.287 -0.730 0.000 0.929 314 K CB -0.053 31.853 32.500 -0.990 0.000 0.714 314 K HN 0.239 nan 8.250 nan 0.000 0.443 318 A N 0.615 123.499 122.820 0.107 0.000 1.884 318 A HA -0.204 4.116 4.320 0.000 0.000 0.219 318 A C 2.002 179.607 177.584 0.036 0.000 1.197 318 A CA 2.332 54.405 52.037 0.060 0.000 0.637 318 A CB -0.600 18.407 19.000 0.013 0.000 0.827 318 A HN 0.372 nan 8.150 nan 0.000 0.450 319 E N -0.456 119.742 120.200 -0.004 0.000 2.204 319 E HA -0.115 4.236 4.350 0.000 0.000 0.194 319 E C 1.945 178.532 176.600 -0.021 0.000 0.989 319 E CA 0.946 57.328 56.400 -0.031 0.000 0.824 319 E CB -0.294 29.381 29.700 -0.041 0.000 0.756 319 E HN 0.772 nan 8.360 nan 0.000 0.477 320 I N 0.735 121.326 120.570 0.036 0.000 2.193 320 I HA -0.252 3.918 4.170 0.000 0.000 0.240 320 I C 2.652 178.834 176.117 0.108 0.000 1.084 320 I CA 0.737 62.096 61.300 0.099 0.000 1.365 320 I CB -0.254 37.825 38.000 0.131 0.000 1.064 320 I HN 0.011 nan 8.210 nan 0.000 0.410 321 Q N 1.646 121.515 119.800 0.114 0.000 2.045 321 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 321 Q C 2.215 178.241 176.000 0.044 0.000 0.991 321 Q CA 2.028 57.890 55.803 0.099 0.000 0.851 321 Q CB -0.457 28.349 28.738 0.113 0.000 0.911 321 Q HN 0.343 nan 8.270 nan 0.000 0.418 322 R N -0.491 120.015 120.500 0.009 0.000 2.097 322 R HA -0.169 4.171 4.340 0.000 0.000 0.236 322 R C 2.261 178.442 176.300 -0.199 0.000 1.135 322 R CA 2.193 58.270 56.100 -0.037 0.000 0.934 322 R CB -0.152 30.124 30.300 -0.040 0.000 0.846 322 R HN 0.419 nan 8.270 nan 0.000 0.431 323 Q N -1.856 117.705 119.800 -0.399 0.000 2.354 323 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 323 Q C -0.163 175.315 176.000 -0.870 0.000 0.933 323 Q CA 0.703 55.914 55.803 -0.986 0.000 0.901 323 Q CB 0.699 28.835 28.738 -1.003 0.000 1.007 323 Q HN 0.411 nan 8.270 nan 0.000 0.495 324 Y N -0.991 119.255 120.300 -0.089 0.000 2.569 324 Y HA 0.232 4.783 4.550 0.000 0.000 0.310 324 Y C -2.089 173.829 175.900 0.031 0.000 1.021 324 Y CA -1.676 56.424 58.100 0.001 0.000 1.152 324 Y CB 1.213 39.673 38.460 -0.001 0.000 1.140 324 Y HN 0.058 nan 8.280 nan 0.000 0.621 325 P HA -0.102 nan 4.420 nan 0.000 0.225 325 P C 1.613 178.974 177.300 0.102 0.000 1.156 325 P CA 1.431 64.589 63.100 0.097 0.000 0.787 325 P CB 0.378 32.118 31.700 0.068 0.000 0.802 326 S N -1.094 114.668 115.700 0.103 0.000 2.489 326 S HA -0.007 4.463 4.470 0.000 0.000 0.228 326 S C 0.827 175.486 174.600 0.098 0.000 0.995 326 S CA -0.223 58.028 58.200 0.085 0.000 0.934 326 S CB -1.314 61.926 63.200 0.066 0.000 0.771 326 S HN -0.003 nan 8.310 nan 0.000 0.522 327 L N 3.425 124.731 121.223 0.139 0.000 2.540 327 L HA 0.282 4.623 4.340 0.000 0.000 0.276 327 L C 0.107 177.050 176.870 0.122 0.000 1.212 327 L CA 0.169 55.086 54.840 0.128 0.000 0.893 327 L CB 0.001 42.149 42.059 0.148 0.000 1.138 327 L HN 0.161 nan 8.230 nan 0.000 0.491 328 N N 4.712 123.477 118.700 0.108 0.000 2.466 328 N HA 0.032 4.773 4.740 0.000 0.000 0.263 328 N C -0.704 174.930 175.510 0.206 0.000 1.178 328 N CA -0.207 52.924 53.050 0.135 0.000 0.983 328 N CB -0.126 38.419 38.487 0.096 0.000 1.331 328 N HN 0.578 nan 8.380 nan 0.000 0.500 329 L N 6.030 127.380 121.223 0.211 0.000 2.387 329 L HA 0.163 4.503 4.340 0.000 0.000 0.267 329 L C 0.665 177.701 176.870 0.277 0.000 1.197 329 L CA -0.294 54.688 54.840 0.236 0.000 1.070 329 L CB -0.651 41.559 42.059 0.252 0.000 1.349 329 L HN 0.500 nan 8.230 nan 0.000 0.422 330 Y N 2.181 122.548 120.300 0.111 0.000 2.561 330 Y HA 0.605 5.155 4.550 0.000 0.000 0.291 330 Y C 0.549 176.549 175.900 0.166 0.000 1.141 330 Y CA 0.053 58.229 58.100 0.126 0.000 1.303 330 Y CB -0.084 38.436 38.460 0.101 0.000 1.015 330 Y HN 0.471 nan 8.280 nan 0.000 0.547 331 A N -0.363 122.276 122.820 -0.301 0.000 2.605 331 A HA 0.634 4.954 4.320 0.000 0.000 0.294 331 A C -2.264 175.298 177.584 -0.036 0.000 1.062 331 A CA -0.649 51.265 52.037 -0.205 0.000 0.682 331 A CB 0.802 19.404 19.000 -0.663 0.000 1.278 331 A HN 0.364 nan 8.150 nan 0.000 0.410 332 Y N 0.459 120.779 120.300 0.032 0.000 2.479 332 Y HA 0.387 4.937 4.550 0.000 0.000 0.338 332 Y C -1.032 174.898 175.900 0.049 0.000 1.055 332 Y CA -0.703 57.414 58.100 0.029 0.000 1.023 332 Y CB 2.107 40.634 38.460 0.112 0.000 1.287 332 Y HN 0.686 nan 8.280 nan 0.000 0.447 333 D N 4.463 125.025 120.400 0.270 0.000 2.435 333 D HA 0.127 4.767 4.640 0.000 0.000 0.230 333 D C 0.873 177.256 176.300 0.138 0.000 1.215 333 D CA 0.366 54.462 54.000 0.160 0.000 0.947 333 D CB 1.446 42.294 40.800 0.079 0.000 1.048 333 D HN 0.368 nan 8.370 nan 0.000 0.512 334 V N 1.867 121.759 119.914 -0.037 0.000 2.244 334 V HA -0.123 3.997 4.120 0.000 0.000 0.244 334 V C 1.129 177.092 176.094 -0.219 0.000 1.042 334 V CA 1.010 63.105 62.300 -0.341 0.000 1.006 334 V CB -0.015 31.110 31.823 -1.163 0.000 0.641 334 V HN 0.262 nan 8.190 nan 0.000 0.446 335 V N 0.845 120.716 119.914 -0.071 0.000 2.513 335 V HA 0.458 4.578 4.120 0.000 0.000 0.299 335 V C -0.555 175.516 176.094 -0.039 0.000 1.035 335 V CA -0.667 61.694 62.300 0.102 0.000 0.889 335 V CB 1.564 33.603 31.823 0.359 0.000 0.988 335 V HN 0.425 nan 8.190 nan 0.000 0.440 336 N N 2.611 121.271 118.700 -0.067 0.000 2.392 336 N HA 0.596 5.336 4.740 0.000 0.000 0.283 336 N C 0.233 175.746 175.510 0.005 0.000 1.003 336 N CA 0.343 53.239 53.050 -0.256 0.000 0.892 336 N CB 1.492 39.602 38.487 -0.628 0.000 1.193 336 N HN 1.081 nan 8.380 nan 0.000 0.487 337 A N 2.228 125.022 122.820 -0.043 0.000 2.415 337 A HA -0.169 4.152 4.320 0.000 0.000 0.292 337 A C 1.121 178.998 177.584 0.488 0.000 1.452 337 A CA 1.233 53.458 52.037 0.314 0.000 0.750 337 A CB -1.796 17.588 19.000 0.641 0.000 1.099 337 A HN 0.815 nan 8.150 nan 0.000 0.391 338 A N -0.667 122.426 122.820 0.454 0.000 2.238 338 A HA 0.470 4.790 4.320 0.000 0.000 0.210 338 A C 0.854 178.600 177.584 0.271 0.000 1.179 338 A CA 1.027 53.324 52.037 0.432 0.000 0.827 338 A CB 0.110 19.354 19.000 0.406 0.000 0.856 338 A HN 1.312 nan 8.150 nan 0.000 0.488 339 V N 0.348 120.398 119.914 0.228 0.000 2.481 339 V HA 0.357 4.477 4.120 0.000 0.000 0.286 339 V C 0.804 176.937 176.094 0.065 0.000 1.042 339 V CA -0.705 61.656 62.300 0.101 0.000 0.928 339 V CB 1.246 33.097 31.823 0.046 0.000 0.986 339 V HN 0.261 nan 8.190 nan 0.000 0.462 340 S N 1.743 117.471 115.700 0.046 0.000 2.568 340 S HA 0.017 4.487 4.470 0.000 0.000 0.282 340 S C 0.982 175.611 174.600 0.049 0.000 1.338 340 S CA -0.330 57.897 58.200 0.046 0.000 1.045 340 S CB 0.346 63.568 63.200 0.037 0.000 0.873 340 S HN 0.848 nan 8.310 nan 0.000 0.516 341 D N 1.008 121.481 120.400 0.122 0.000 2.323 341 D HA 0.003 4.643 4.640 0.000 0.000 0.209 341 D C 0.092 176.517 176.300 0.209 0.000 0.973 341 D CA 0.479 54.615 54.000 0.227 0.000 0.874 341 D CB -0.048 40.997 40.800 0.409 0.000 0.930 341 D HN 0.512 nan 8.370 nan 0.000 0.521 342 D N 0.439 120.907 120.400 0.113 0.000 2.338 342 D HA 0.147 4.787 4.640 0.000 0.000 0.255 342 D C 1.102 177.360 176.300 -0.070 0.000 1.237 342 D CA -0.167 53.848 54.000 0.024 0.000 0.883 342 D CB 1.212 42.017 40.800 0.009 0.000 1.087 342 D HN -0.058 nan 8.370 nan 0.000 0.485 343 A N 4.570 127.194 122.820 -0.326 0.000 2.024 343 A HA -0.276 4.044 4.320 0.000 0.000 0.220 343 A C 1.974 179.426 177.584 -0.220 0.000 1.164 343 A CA 1.530 53.272 52.037 -0.492 0.000 0.643 343 A CB -0.461 17.997 19.000 -0.904 0.000 0.806 343 A HN 0.658 nan 8.150 nan 0.000 0.451 344 N N -0.218 118.373 118.700 -0.182 0.000 2.104 344 N HA -0.166 4.574 4.740 0.000 0.000 0.190 344 N C 1.826 177.320 175.510 -0.028 0.000 1.024 344 N CA 1.645 54.584 53.050 -0.184 0.000 0.853 344 N CB -0.159 38.237 38.487 -0.152 0.000 1.008 344 N HN 0.419 nan 8.380 nan 0.000 0.424 345 R N -0.635 119.892 120.500 0.045 0.000 2.093 345 R HA 0.044 4.385 4.340 0.000 0.000 0.224 345 R C 2.083 178.486 176.300 0.171 0.000 1.101 345 R CA 1.519 57.726 56.100 0.179 0.000 0.979 345 R CB -1.300 29.031 30.300 0.052 0.000 0.877 345 R HN 0.515 nan 8.270 nan 0.000 0.441 346 T N -0.772 113.836 114.554 0.090 0.000 2.915 346 T HA 0.002 4.353 4.350 0.000 0.000 0.269 346 T C 1.996 176.747 174.700 0.085 0.000 1.071 346 T CA 0.480 62.628 62.100 0.081 0.000 1.132 346 T CB 0.058 68.976 68.868 0.083 0.000 0.878 346 T HN 0.017 nan 8.240 nan 0.000 0.479 347 R N -0.071 120.481 120.500 0.085 0.000 2.056 347 R HA 0.048 4.388 4.340 0.000 0.000 0.227 347 R C 2.250 178.745 176.300 0.325 0.000 1.149 347 R CA 1.366 57.570 56.100 0.173 0.000 0.937 347 R CB -0.535 29.854 30.300 0.147 0.000 0.835 347 R HN 0.441 nan 8.270 nan 0.000 0.430 348 Y N -1.299 118.972 120.300 -0.047 0.000 2.397 348 Y HA -0.001 4.549 4.550 0.000 0.000 0.292 348 Y C 1.125 176.813 175.900 -0.353 0.000 1.115 348 Y CA 0.307 58.263 58.100 -0.240 0.000 1.208 348 Y CB -0.260 37.964 38.460 -0.393 0.000 1.046 348 Y HN 0.080 nan 8.280 nan 0.000 0.552 349 Y N -0.661 119.735 120.300 0.160 0.000 2.720 349 Y HA 0.437 4.987 4.550 0.000 0.000 0.277 349 Y C 1.799 177.730 175.900 0.051 0.000 1.144 349 Y CA -0.085 58.068 58.100 0.089 0.000 1.221 349 Y CB 0.413 38.918 38.460 0.074 0.000 1.163 349 Y HN 0.204 nan 8.280 nan 0.000 0.537 350 G N 0.208 109.083 108.800 0.125 0.000 2.322 350 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 350 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 350 G C 1.274 176.201 174.900 0.046 0.000 0.992 350 G CA 0.486 45.621 45.100 0.058 0.000 0.624 350 G HN 1.187 nan 8.290 nan 0.000 0.543 351 G N -1.304 107.552 108.800 0.093 0.000 2.318 351 G HA2 0.367 4.327 3.960 0.000 0.000 0.172 351 G HA3 0.367 4.327 3.960 0.000 0.000 0.172 351 G C 0.692 175.640 174.900 0.080 0.000 1.002 351 G CA 1.014 46.151 45.100 0.061 0.000 0.697 351 G HN 2.204 nan 8.290 nan 0.000 0.483 352 A N 1.285 124.174 122.820 0.115 0.000 2.580 352 A HA 0.510 4.830 4.320 0.000 0.000 0.244 352 A C 1.073 178.696 177.584 0.065 0.000 1.045 352 A CA 0.727 52.839 52.037 0.125 0.000 0.761 352 A CB 0.027 19.120 19.000 0.156 0.000 0.962 352 A HN 0.584 nan 8.150 nan 0.000 0.512 353 R N 1.154 121.693 120.500 0.066 0.000 2.919 353 R HA 0.122 4.462 4.340 0.000 0.000 0.284 353 R C -0.005 176.262 176.300 -0.054 0.000 1.104 353 R CA -0.273 55.820 56.100 -0.012 0.000 1.207 353 R CB 0.253 30.519 30.300 -0.057 0.000 1.162 353 R HN 0.740 nan 8.270 nan 0.000 0.561 354 E N 2.621 122.764 120.200 -0.094 0.000 2.316 354 E HA 0.131 4.482 4.350 0.000 0.000 0.275 354 E C -2.118 174.416 176.600 -0.110 0.000 1.029 354 E CA -1.836 54.491 56.400 -0.122 0.000 0.871 354 E CB 0.583 30.213 29.700 -0.116 0.000 1.022 354 E HN 0.300 nan 8.360 nan 0.000 0.418 355 P HA 0.094 nan 4.420 nan 0.000 0.265 355 P C 0.205 177.388 177.300 -0.195 0.000 1.193 355 P CA 0.402 63.401 63.100 -0.168 0.000 0.765 355 P CB 0.792 32.383 31.700 -0.182 0.000 0.823 356 G N 1.680 110.329 108.800 -0.252 0.000 2.339 356 G HA2 0.215 4.175 3.960 0.000 0.000 0.275 356 G HA3 0.215 4.175 3.960 0.000 0.000 0.275 356 G C -2.515 172.359 174.900 -0.045 0.000 1.323 356 G CA -0.673 44.321 45.100 -0.176 0.000 0.927 356 G HN 0.462 nan 8.290 nan 0.000 0.486 357 Y N 0.885 121.160 120.300 -0.042 0.000 2.386 357 Y HA 0.584 5.134 4.550 0.000 0.000 0.334 357 Y C 0.487 176.383 175.900 -0.007 0.000 1.002 357 Y CA 1.199 59.295 58.100 -0.007 0.000 1.068 357 Y CB 1.622 40.154 38.460 0.119 0.000 1.203 357 Y HN 2.529 nan 8.280 nan 0.000 0.443 358 G N 4.484 112.926 108.800 -0.597 0.000 2.757 358 G HA2 -0.199 3.761 3.960 0.000 0.000 0.638 358 G HA3 -0.199 3.761 3.960 0.000 0.000 0.638 358 G C -0.016 174.780 174.900 -0.173 0.000 1.344 358 G CA -0.221 44.642 45.100 -0.394 0.000 0.855 358 G HN 1.191 nan 8.290 nan 0.000 0.537 359 N N -1.115 117.516 118.700 -0.115 0.000 2.857 359 N HA -0.191 4.549 4.740 0.000 0.000 0.242 359 N C 1.968 177.458 175.510 -0.033 0.000 0.983 359 N CA 3.567 56.585 53.050 -0.053 0.000 0.934 359 N CB -1.255 37.211 38.487 -0.035 0.000 1.115 359 N HN 2.665 nan 8.380 nan 0.000 0.593 360 G N -0.879 107.902 108.800 -0.032 0.000 2.179 360 G HA2 -0.317 3.644 3.960 0.000 0.000 0.220 360 G HA3 -0.317 3.644 3.960 0.000 0.000 0.220 360 G C 0.110 174.923 174.900 -0.145 0.000 0.990 360 G CA 0.324 45.404 45.100 -0.035 0.000 0.646 360 G HN 0.516 nan 8.290 nan 0.000 0.517 361 R N 0.633 121.070 120.500 -0.105 0.000 2.594 361 R HA 0.533 4.873 4.340 0.000 0.000 0.272 361 R C 0.332 176.571 176.300 -0.101 0.000 1.074 361 R CA 0.636 56.668 56.100 -0.114 0.000 1.105 361 R CB 0.853 31.098 30.300 -0.091 0.000 1.008 361 R HN 0.153 nan 8.270 nan 0.000 0.472 362 S N 3.069 118.720 115.700 -0.081 0.000 2.438 362 S HA 0.287 4.757 4.470 0.000 0.000 0.316 362 S C -1.683 172.829 174.600 -0.147 0.000 1.084 362 S CA -1.953 56.247 58.200 0.000 0.000 1.107 362 S CB 1.149 64.419 63.200 0.117 0.000 0.981 362 S HN 0.477 nan 8.310 nan 0.000 0.466 363 P HA -0.029 nan 4.420 nan 0.000 0.223 363 P C 0.684 177.565 177.300 -0.700 0.000 1.151 363 P CA 0.832 63.528 63.100 -0.673 0.000 0.787 363 P CB 0.030 31.012 31.700 -1.196 0.000 0.788 364 W N 0.146 121.212 121.300 -0.390 0.000 2.378 364 W HA -0.093 4.567 4.660 0.000 0.000 0.313 364 W C 2.512 178.867 176.519 -0.274 0.000 1.197 364 W CA 0.417 57.503 57.345 -0.432 0.000 1.304 364 W CB -1.491 27.261 29.460 -1.180 0.000 1.148 364 W HN -0.292 nan 8.180 nan 0.000 0.494 365 V N 0.568 120.523 119.914 0.067 0.000 2.490 365 V HA -0.343 3.777 4.120 0.000 0.000 0.250 365 V C 2.297 178.397 176.094 0.009 0.000 1.061 365 V CA 2.182 64.580 62.300 0.164 0.000 1.064 365 V CB -1.044 30.874 31.823 0.159 0.000 0.670 365 V HN 0.190 nan 8.190 nan 0.000 0.461 366 Q N 0.212 119.898 119.800 -0.189 0.000 2.152 366 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 366 Q C 1.857 177.661 176.000 -0.326 0.000 0.985 366 Q CA 2.179 57.733 55.803 -0.416 0.000 0.863 366 Q CB -0.223 27.998 28.738 -0.861 0.000 0.904 366 Q HN 0.560 nan 8.270 nan 0.000 0.422 367 I N -1.492 118.996 120.570 -0.137 0.000 2.867 367 I HA -0.084 4.086 4.170 0.000 0.000 0.265 367 I C 1.024 177.099 176.117 -0.069 0.000 1.162 367 I CA 0.828 62.085 61.300 -0.071 0.000 1.471 367 I CB -0.314 37.708 38.000 0.036 0.000 1.123 367 I HN 0.202 nan 8.210 nan 0.000 0.440 368 Y N 0.613 120.970 120.300 0.096 0.000 2.442 368 Y HA 0.296 4.846 4.550 0.000 0.000 0.250 368 Y C 1.934 177.931 175.900 0.161 0.000 1.113 368 Y CA 0.618 58.829 58.100 0.186 0.000 1.273 368 Y CB 0.517 39.183 38.460 0.345 0.000 1.138 368 Y HN 0.289 nan 8.280 nan 0.000 0.522 369 G N 0.762 109.705 108.800 0.237 0.000 2.245 369 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 369 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 369 G C -0.046 174.981 174.900 0.212 0.000 0.985 369 G CA 0.814 46.014 45.100 0.166 0.000 0.625 369 G HN 0.470 nan 8.290 nan 0.000 0.536 370 D N -2.356 118.229 120.400 0.307 0.000 3.024 370 D HA 0.127 4.767 4.640 0.000 0.000 0.354 370 D C -0.185 176.318 176.300 0.339 0.000 1.431 370 D CA -0.468 53.696 54.000 0.273 0.000 0.842 370 D CB -0.678 40.238 40.800 0.193 0.000 1.437 370 D HN -0.129 nan 8.370 nan 0.000 0.507 371 N N -0.387 118.386 118.700 0.121 0.000 2.322 371 N HA 0.057 4.797 4.740 0.000 0.000 0.216 371 N C 1.176 176.496 175.510 -0.316 0.000 1.144 371 N CA 0.138 53.061 53.050 -0.212 0.000 0.830 371 N CB 0.003 38.349 38.487 -0.234 0.000 1.034 371 N HN 0.465 nan 8.380 nan 0.000 0.484 372 K N 0.372 120.749 120.400 -0.038 0.000 2.152 372 K HA -0.184 4.136 4.320 0.000 0.000 0.206 372 K C 1.575 178.106 176.600 -0.116 0.000 1.048 372 K CA 1.160 57.437 56.287 -0.016 0.000 0.933 372 K CB -0.681 31.913 32.500 0.157 0.000 0.721 372 K HN 0.290 nan 8.250 nan 0.000 0.447 373 F N 0.970 120.790 119.950 -0.216 0.000 2.365 373 F HA 0.077 4.604 4.527 0.000 0.000 0.300 373 F C 1.726 177.388 175.800 -0.229 0.000 1.090 373 F CA 0.287 58.025 58.000 -0.438 0.000 1.408 373 F CB -0.513 37.973 39.000 -0.857 0.000 1.060 373 F HN -0.159 nan 8.300 nan 0.000 0.534 374 I N 1.297 121.416 120.570 -0.752 0.000 2.127 374 I HA -0.295 3.875 4.170 0.000 0.000 0.241 374 I C 2.723 178.820 176.117 -0.034 0.000 1.075 374 I CA 2.146 63.240 61.300 -0.344 0.000 1.334 374 I CB -0.732 37.046 38.000 -0.370 0.000 1.040 374 I HN 0.312 nan 8.210 nan 0.000 0.405 375 E N 1.796 121.924 120.200 -0.120 0.000 2.058 375 E HA -0.259 4.091 4.350 0.000 0.000 0.194 375 E C 2.137 178.705 176.600 -0.053 0.000 0.997 375 E CA 1.499 57.858 56.400 -0.069 0.000 0.801 375 E CB -0.005 29.631 29.700 -0.106 0.000 0.746 375 E HN 0.341 nan 8.360 nan 0.000 0.450 376 K N 0.227 120.565 120.400 -0.102 0.000 2.020 376 K HA -0.201 4.119 4.320 0.000 0.000 0.212 376 K C 2.319 178.732 176.600 -0.312 0.000 1.050 376 K CA 1.411 57.565 56.287 -0.221 0.000 0.929 376 K CB -0.380 32.070 32.500 -0.082 0.000 0.714 376 K HN 0.254 nan 8.250 nan 0.000 0.443 377 A N 0.671 123.449 122.820 -0.069 0.000 1.972 377 A HA -0.137 4.183 4.320 0.000 0.000 0.219 377 A C 1.923 179.501 177.584 -0.010 0.000 1.169 377 A CA 1.270 53.319 52.037 0.019 0.000 0.635 377 A CB -0.624 18.374 19.000 -0.003 0.000 0.810 377 A HN 0.234 nan 8.150 nan 0.000 0.446 378 F N -0.069 119.843 119.950 -0.064 0.000 2.456 378 F HA -0.040 4.487 4.527 0.000 0.000 0.298 378 F C 2.582 178.350 175.800 -0.054 0.000 1.104 378 F CA 1.594 59.576 58.000 -0.030 0.000 1.435 378 F CB -0.136 38.834 39.000 -0.049 0.000 1.078 378 F HN 0.142 nan 8.300 nan 0.000 0.546 379 T N -1.076 113.489 114.554 0.017 0.000 2.770 379 T HA -0.166 4.185 4.350 0.000 0.000 0.263 379 T C 1.596 176.299 174.700 0.004 0.000 1.039 379 T CA 1.329 63.388 62.100 -0.068 0.000 1.142 379 T CB -0.411 68.336 68.868 -0.201 0.000 0.868 379 T HN 0.091 nan 8.240 nan 0.000 0.435 380 Y N 1.855 122.221 120.300 0.110 0.000 2.128 380 Y HA 0.006 4.556 4.550 0.000 0.000 0.284 380 Y C 2.784 178.781 175.900 0.161 0.000 1.154 380 Y CA 0.126 58.326 58.100 0.167 0.000 1.149 380 Y CB -1.474 37.145 38.460 0.263 0.000 0.976 380 Y HN 0.196 nan 8.280 nan 0.000 0.505 381 A N 0.119 123.090 122.820 0.251 0.000 1.908 381 A HA -0.262 4.058 4.320 0.000 0.000 0.218 381 A C 2.331 179.915 177.584 -0.001 0.000 1.181 381 A CA 2.173 54.301 52.037 0.152 0.000 0.627 381 A CB -0.649 18.355 19.000 0.007 0.000 0.818 381 A HN 0.311 nan 8.150 nan 0.000 0.445 382 R N 0.380 120.889 120.500 0.015 0.000 2.073 382 R HA -0.139 4.201 4.340 0.000 0.000 0.234 382 R C 2.186 178.415 176.300 -0.118 0.000 1.134 382 R CA 2.212 58.292 56.100 -0.034 0.000 0.952 382 R CB -0.571 29.733 30.300 0.007 0.000 0.850 382 R HN 0.602 nan 8.270 nan 0.000 0.433 383 K N -1.204 119.107 120.400 -0.149 0.000 2.113 383 K HA -0.214 4.106 4.320 0.000 0.000 0.208 383 K C 0.875 177.172 176.600 -0.504 0.000 1.047 383 K CA 1.832 57.908 56.287 -0.352 0.000 0.928 383 K CB -0.124 32.083 32.500 -0.489 0.000 0.716 383 K HN 0.324 nan 8.250 nan 0.000 0.446 384 Y N -0.629 119.593 120.300 -0.130 0.000 2.445 384 Y HA 0.384 4.934 4.550 0.000 0.000 0.247 384 Y C 0.550 176.069 175.900 -0.634 0.000 1.129 384 Y CA -0.242 57.718 58.100 -0.233 0.000 1.251 384 Y CB 0.525 38.945 38.460 -0.067 0.000 1.176 384 Y HN 0.033 nan 8.280 nan 0.000 0.522 385 A N 1.530 123.914 122.820 -0.726 0.000 2.340 385 A HA 0.499 4.819 4.320 0.000 0.000 0.268 385 A C -2.315 175.022 177.584 -0.412 0.000 1.100 385 A CA -1.473 49.912 52.037 -1.086 0.000 0.803 385 A CB -0.226 18.255 19.000 -0.865 0.000 1.043 385 A HN -0.034 nan 8.150 nan 0.000 0.488 386 P HA 0.181 nan 4.420 nan 0.000 0.266 386 P C 0.842 178.127 177.300 -0.026 0.000 1.195 386 P CA 0.573 63.640 63.100 -0.054 0.000 0.768 386 P CB 0.772 32.500 31.700 0.046 0.000 0.838 387 A N 3.631 126.447 122.820 -0.007 0.000 1.940 387 A HA -0.254 4.067 4.320 0.000 0.000 0.219 387 A C 1.803 179.417 177.584 0.050 0.000 1.176 387 A CA 1.885 53.928 52.037 0.010 0.000 0.631 387 A CB -1.335 17.671 19.000 0.011 0.000 0.814 387 A HN 0.677 nan 8.150 nan 0.000 0.446 388 N N -1.295 117.447 118.700 0.071 0.000 2.453 388 N HA -0.063 4.678 4.740 0.000 0.000 0.183 388 N C 0.511 176.115 175.510 0.156 0.000 1.041 388 N CA 0.508 53.623 53.050 0.109 0.000 0.900 388 N CB -0.183 38.369 38.487 0.108 0.000 0.961 388 N HN 0.510 nan 8.380 nan 0.000 0.443 389 C N 3.101 122.488 119.300 0.145 0.000 2.349 389 C HA 0.221 4.682 4.460 0.000 0.000 0.348 389 C C -0.081 175.010 174.990 0.168 0.000 1.223 389 C CA -1.037 58.092 59.018 0.183 0.000 1.746 389 C CB -0.917 26.958 27.740 0.224 0.000 2.360 389 C HN 0.128 nan 8.230 nan 0.000 0.533 390 K N 5.998 126.525 120.400 0.213 0.000 2.118 390 K HA 0.503 4.823 4.320 0.000 0.000 0.267 390 K C -0.511 176.263 176.600 0.290 0.000 0.991 390 K CA -0.226 56.191 56.287 0.217 0.000 0.916 390 K CB 1.269 33.931 32.500 0.270 0.000 1.041 390 K HN 0.718 nan 8.250 nan 0.000 0.455 391 L N 3.042 124.379 121.223 0.190 0.000 2.307 391 L HA 0.414 4.754 4.340 0.000 0.000 0.284 391 L C -0.763 176.256 176.870 0.248 0.000 1.023 391 L CA -0.918 54.084 54.840 0.269 0.000 0.810 391 L CB 0.414 42.647 42.059 0.291 0.000 1.231 391 L HN 0.444 nan 8.230 nan 0.000 0.423 392 Y N 1.352 121.829 120.300 0.296 0.000 2.425 392 Y HA 0.314 4.864 4.550 0.000 0.000 0.344 392 Y C -0.448 175.715 175.900 0.438 0.000 0.969 392 Y CA -0.589 57.672 58.100 0.268 0.000 1.052 392 Y CB 2.105 40.604 38.460 0.065 0.000 1.215 392 Y HN 0.354 nan 8.280 nan 0.000 0.451 393 Y N 3.569 124.108 120.300 0.399 0.000 2.336 393 Y HA 0.353 4.903 4.550 0.000 0.000 0.335 393 Y C -0.630 175.331 175.900 0.102 0.000 1.046 393 Y CA -0.490 57.768 58.100 0.263 0.000 1.198 393 Y CB 0.447 38.945 38.460 0.064 0.000 1.182 393 Y HN 0.644 nan 8.280 nan 0.000 0.502 394 N N 4.466 122.771 118.700 -0.657 0.000 2.342 394 N HA 0.350 5.090 4.740 0.000 0.000 0.293 394 N C -1.975 173.162 175.510 -0.622 0.000 1.026 394 N CA -0.359 52.399 53.050 -0.486 0.000 0.857 394 N CB 1.058 39.336 38.487 -0.349 0.000 1.256 394 N HN 0.710 nan 8.380 nan 0.000 0.484 395 D N 0.705 120.904 120.400 -0.334 0.000 2.623 395 D HA 0.251 4.891 4.640 0.000 0.000 0.241 395 D C -1.411 174.871 176.300 -0.030 0.000 1.241 395 D CA -0.285 53.626 54.000 -0.149 0.000 0.788 395 D CB 1.217 41.967 40.800 -0.084 0.000 1.413 395 D HN 0.438 nan 8.370 nan 0.000 0.429 396 Y N -0.263 120.021 120.300 -0.027 0.000 2.562 396 Y HA 0.557 5.108 4.550 0.000 0.000 0.343 396 Y C 0.401 176.294 175.900 -0.011 0.000 1.025 396 Y CA -0.858 57.251 58.100 0.015 0.000 1.082 396 Y CB 0.915 39.476 38.460 0.168 0.000 1.264 396 Y HN 0.266 nan 8.280 nan 0.000 0.478 397 N N 1.094 119.687 118.700 -0.177 0.000 2.754 397 N HA -0.201 4.539 4.740 0.000 0.000 0.248 397 N C 0.457 175.604 175.510 -0.605 0.000 1.093 397 N CA 1.167 53.992 53.050 -0.376 0.000 0.699 397 N CB -0.711 37.805 38.487 0.048 0.000 1.016 397 N HN 0.928 nan 8.380 nan 0.000 0.552 398 E N -0.520 119.240 120.200 -0.734 0.000 2.502 398 E HA -0.119 4.231 4.350 0.000 0.000 0.194 398 E C 0.705 177.195 176.600 -0.184 0.000 1.062 398 E CA 0.687 56.918 56.400 -0.282 0.000 0.867 398 E CB -0.308 29.358 29.700 -0.057 0.000 0.888 398 E HN 0.735 nan 8.360 nan 0.000 0.510 399 Y N -2.582 117.738 120.300 0.033 0.000 2.612 399 Y HA 0.417 4.967 4.550 0.000 0.000 0.250 399 Y C -0.098 175.747 175.900 -0.091 0.000 1.175 399 Y CA -2.117 55.953 58.100 -0.051 0.000 1.205 399 Y CB -0.637 37.814 38.460 -0.015 0.000 1.201 399 Y HN -0.018 nan 8.280 nan 0.000 0.532 400 W N 4.152 125.255 121.300 -0.329 0.000 2.316 400 W HA 0.410 5.071 4.660 0.000 0.000 0.308 400 W C 0.344 176.729 176.519 -0.224 0.000 1.106 400 W CA -1.327 55.825 57.345 -0.322 0.000 1.262 400 W CB 0.947 30.189 29.460 -0.363 0.000 1.233 400 W HN 0.080 nan 8.180 nan 0.000 0.447 401 D N 1.931 122.367 120.400 0.059 0.000 2.230 401 D HA -0.377 4.264 4.640 0.000 0.000 0.189 401 D C 2.361 178.555 176.300 -0.177 0.000 1.006 401 D CA 2.835 56.806 54.000 -0.049 0.000 0.853 401 D CB -0.517 40.305 40.800 0.036 0.000 0.959 401 D HN 0.678 nan 8.370 nan 0.000 0.449 402 H N 0.401 119.290 119.070 -0.301 0.000 2.387 402 H HA -0.032 4.524 4.556 0.000 0.000 0.299 402 H C 1.948 177.116 175.328 -0.266 0.000 1.099 402 H CA 1.595 57.468 56.048 -0.291 0.000 1.315 402 H CB -0.264 29.279 29.762 -0.365 0.000 1.380 402 H HN 0.160 nan 8.280 nan 0.000 0.513 403 K N 0.932 120.718 120.400 -1.023 0.000 2.005 403 K HA -0.090 4.230 4.320 0.000 0.000 0.206 403 K C 2.684 179.107 176.600 -0.295 0.000 1.044 403 K CA 0.547 56.437 56.287 -0.662 0.000 0.942 403 K CB 0.056 32.127 32.500 -0.715 0.000 0.727 403 K HN 0.156 nan 8.250 nan 0.000 0.439 404 R N 0.917 121.277 120.500 -0.234 0.000 2.159 404 R HA -0.243 4.097 4.340 0.000 0.000 0.249 404 R C 1.446 177.692 176.300 -0.089 0.000 1.136 404 R CA 2.551 58.589 56.100 -0.103 0.000 0.951 404 R CB -0.460 29.745 30.300 -0.157 0.000 0.876 404 R HN 0.260 nan 8.270 nan 0.000 0.440 405 D N -0.078 120.243 120.400 -0.131 0.000 2.123 405 D HA -0.172 4.468 4.640 0.000 0.000 0.196 405 D C 1.939 178.193 176.300 -0.078 0.000 0.992 405 D CA 1.308 55.248 54.000 -0.100 0.000 0.833 405 D CB -0.779 39.968 40.800 -0.088 0.000 0.954 405 D HN 0.330 nan 8.370 nan 0.000 0.455 406 C N 0.368 119.612 119.300 -0.093 0.000 2.442 406 C HA -0.108 4.352 4.460 0.000 0.000 0.279 406 C C 2.773 177.707 174.990 -0.093 0.000 1.237 406 C CA 0.233 59.200 59.018 -0.086 0.000 1.722 406 C CB -1.197 26.489 27.740 -0.089 0.000 2.056 406 C HN 0.256 nan 8.230 nan 0.000 0.469 407 I N 1.577 122.108 120.570 -0.066 0.000 2.068 407 I HA -0.292 3.878 4.170 0.000 0.000 0.238 407 I C 2.856 178.945 176.117 -0.047 0.000 1.046 407 I CA 2.196 63.458 61.300 -0.064 0.000 1.306 407 I CB -0.768 37.286 38.000 0.090 0.000 1.023 407 I HN 0.444 nan 8.210 nan 0.000 0.399 408 A N -0.034 122.870 122.820 0.140 0.000 1.986 408 A HA -0.277 4.043 4.320 0.000 0.000 0.220 408 A C 2.450 180.029 177.584 -0.008 0.000 1.171 408 A CA 2.419 54.557 52.037 0.168 0.000 0.640 408 A CB -0.842 18.241 19.000 0.139 0.000 0.811 408 A HN 0.558 nan 8.150 nan 0.000 0.451 409 S N -0.122 115.545 115.700 -0.056 0.000 2.335 409 S HA -0.160 4.311 4.470 0.000 0.000 0.216 409 S C 1.908 176.434 174.600 -0.123 0.000 1.032 409 S CA 1.306 59.457 58.200 -0.081 0.000 1.000 409 S CB -0.676 62.477 63.200 -0.078 0.000 0.928 409 S HN 0.463 nan 8.310 nan 0.000 0.434 410 I N 1.137 121.603 120.570 -0.173 0.000 2.130 410 I HA -0.382 3.788 4.170 0.000 0.000 0.241 410 I C 2.690 178.634 176.117 -0.288 0.000 1.023 410 I CA 2.003 63.146 61.300 -0.262 0.000 1.293 410 I CB -0.582 37.189 38.000 -0.382 0.000 1.001 410 I HN 0.478 nan 8.210 nan 0.000 0.407 411 C N 0.016 119.149 119.300 -0.279 0.000 2.435 411 C HA -0.041 4.419 4.460 0.000 0.000 0.279 411 C C 3.032 177.922 174.990 -0.167 0.000 1.321 411 C CA 0.665 59.519 59.018 -0.275 0.000 1.752 411 C CB -1.269 26.337 27.740 -0.224 0.000 1.959 411 C HN 0.645 nan 8.230 nan 0.000 0.500 412 A N 0.809 123.567 122.820 -0.104 0.000 1.872 412 A HA -0.177 4.143 4.320 0.000 0.000 0.214 412 A C 2.136 179.710 177.584 -0.017 0.000 1.187 412 A CA 1.633 53.653 52.037 -0.029 0.000 0.614 412 A CB -0.885 18.098 19.000 -0.027 0.000 0.826 412 A HN 0.680 nan 8.150 nan 0.000 0.442 413 N N 0.284 118.937 118.700 -0.078 0.000 2.091 413 N HA -0.175 4.566 4.740 0.000 0.000 0.193 413 N C 1.712 177.147 175.510 -0.125 0.000 1.021 413 N CA 1.766 54.759 53.050 -0.096 0.000 0.862 413 N CB -0.225 38.191 38.487 -0.119 0.000 1.018 413 N HN 0.511 nan 8.380 nan 0.000 0.429 414 L N -0.361 120.749 121.223 -0.188 0.000 2.217 414 L HA -0.155 4.185 4.340 0.000 0.000 0.211 414 L C 2.377 179.152 176.870 -0.158 0.000 1.107 414 L CA 0.768 55.459 54.840 -0.248 0.000 0.783 414 L CB -0.588 41.184 42.059 -0.478 0.000 0.919 414 L HN 0.268 nan 8.230 nan 0.000 0.442 415 Y N 1.173 121.343 120.300 -0.216 0.000 2.220 415 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 415 Y C 2.202 178.031 175.900 -0.118 0.000 1.129 415 Y CA 1.607 59.609 58.100 -0.164 0.000 1.161 415 Y CB -0.462 37.916 38.460 -0.138 0.000 0.997 415 Y HN 0.187 nan 8.280 nan 0.000 0.522 416 N N 0.032 118.655 118.700 -0.128 0.000 2.223 416 N HA -0.154 4.586 4.740 0.000 0.000 0.185 416 N C 1.071 176.464 175.510 -0.195 0.000 1.016 416 N CA 0.923 53.859 53.050 -0.191 0.000 0.863 416 N CB -0.163 38.285 38.487 -0.065 0.000 0.983 416 N HN 0.288 nan 8.380 nan 0.000 0.429 417 K N 0.323 120.626 120.400 -0.161 0.000 2.591 417 K HA 0.049 4.369 4.320 0.000 0.000 0.197 417 K C 0.937 177.448 176.600 -0.147 0.000 1.026 417 K CA 0.132 56.336 56.287 -0.140 0.000 1.127 417 K CB 0.104 32.534 32.500 -0.117 0.000 0.871 417 K HN 0.262 nan 8.250 nan 0.000 0.507 418 G N 0.996 109.673 108.800 -0.204 0.000 2.228 418 G HA2 -0.327 3.634 3.960 0.000 0.000 0.270 418 G HA3 -0.327 3.634 3.960 0.000 0.000 0.270 418 G C 0.811 175.646 174.900 -0.107 0.000 0.976 418 G CA 0.645 45.642 45.100 -0.172 0.000 0.636 418 G HN 0.334 nan 8.290 nan 0.000 0.542 419 L N -0.874 120.291 121.223 -0.098 0.000 2.162 419 L HA 0.406 4.746 4.340 0.000 0.000 0.205 419 L C 1.652 178.538 176.870 0.027 0.000 1.086 419 L CA 0.550 55.376 54.840 -0.023 0.000 0.778 419 L CB -0.122 41.909 42.059 -0.047 0.000 0.928 419 L HN 0.354 nan 8.230 nan 0.000 0.446 420 L N -0.727 120.435 121.223 -0.101 0.000 2.344 420 L HA 0.270 4.610 4.340 0.000 0.000 0.272 420 L C 0.174 177.062 176.870 0.031 0.000 1.035 420 L CA -0.162 54.623 54.840 -0.091 0.000 0.807 420 L CB 1.503 43.358 42.059 -0.341 0.000 1.237 420 L HN -0.074 nan 8.230 nan 0.000 0.442 421 D N 2.073 122.443 120.400 -0.049 0.000 2.454 421 D HA 0.282 4.922 4.640 0.000 0.000 0.219 421 D C 0.191 176.301 176.300 -0.316 0.000 1.081 421 D CA 0.493 54.439 54.000 -0.091 0.000 0.867 421 D CB 1.350 42.092 40.800 -0.097 0.000 1.054 421 D HN 0.622 nan 8.370 nan 0.000 0.500 422 G N 0.136 108.556 108.800 -0.634 0.000 2.703 422 G HA2 0.437 4.398 3.960 0.000 0.000 0.294 422 G HA3 0.437 4.398 3.960 0.000 0.000 0.294 422 G C -1.393 173.229 174.900 -0.463 0.000 1.451 422 G CA -0.444 44.158 45.100 -0.830 0.000 0.869 422 G HN -0.094 nan 8.290 nan 0.000 0.516 423 V N 0.820 120.661 119.914 -0.122 0.000 2.439 423 V HA 0.759 4.879 4.120 0.000 0.000 0.282 423 V C 1.116 177.272 176.094 0.104 0.000 1.039 423 V CA 0.331 62.586 62.300 -0.075 0.000 0.913 423 V CB 1.218 32.759 31.823 -0.470 0.000 0.983 423 V HN 1.059 nan 8.190 nan 0.000 0.460 427 S N 1.605 117.250 115.700 -0.092 0.000 3.884 427 S HA -0.116 4.354 4.470 0.000 0.000 0.374 427 S C -0.665 173.886 174.600 -0.080 0.000 0.971 427 S CA 0.393 58.645 58.200 0.086 0.000 1.152 427 S CB -1.393 61.848 63.200 0.069 0.000 0.877 427 S HN 0.361 nan 8.310 nan 0.000 0.491 428 H N 1.310 120.521 119.070 0.235 0.000 3.118 428 H HA 0.427 4.984 4.556 0.000 0.000 0.266 428 H C 0.950 176.419 175.328 0.235 0.000 1.465 428 H CA 0.308 56.495 56.048 0.231 0.000 1.460 428 H CB -0.405 29.537 29.762 0.300 0.000 1.661 428 H HN 0.729 nan 8.280 nan 0.000 0.516 429 I N -0.242 120.427 120.570 0.165 0.000 3.449 429 I HA 0.484 4.654 4.170 0.000 0.000 0.294 429 I C 0.200 176.301 176.117 -0.026 0.000 1.163 429 I CA -1.313 60.012 61.300 0.041 0.000 1.010 429 I CB 1.922 39.796 38.000 -0.211 0.000 1.307 429 I HN 0.170 nan 8.210 nan 0.000 0.518 430 N N 0.814 119.450 118.700 -0.107 0.000 2.592 430 N HA 0.430 5.170 4.740 0.000 0.000 0.292 430 N C 0.143 175.415 175.510 -0.397 0.000 1.260 430 N CA -0.396 52.551 53.050 -0.172 0.000 0.910 430 N CB 1.195 39.651 38.487 -0.052 0.000 1.257 430 N HN 0.776 nan 8.380 nan 0.000 0.569 431 A N -1.088 121.368 122.820 -0.607 0.000 2.235 431 A HA -0.008 4.312 4.320 0.000 0.000 0.208 431 A C 0.691 177.697 177.584 -0.964 0.000 1.172 431 A CA 0.296 51.898 52.037 -0.725 0.000 0.786 431 A CB -0.772 17.889 19.000 -0.565 0.000 0.804 431 A HN 0.725 nan 8.150 nan 0.000 0.479 435 G N 0.427 109.243 108.800 0.028 0.000 2.553 435 G HA2 -0.344 3.616 3.960 0.000 0.000 0.242 435 G HA3 -0.344 3.616 3.960 0.000 0.000 0.242 435 G C 0.308 175.265 174.900 0.096 0.000 1.277 435 G CA 0.408 45.553 45.100 0.076 0.000 0.910 435 G HN 0.630 nan 8.290 nan 0.000 0.576 436 F N 2.155 122.082 119.950 -0.038 0.000 2.069 436 F HA 0.057 4.584 4.527 0.000 0.000 0.298 436 F C 2.664 178.433 175.800 -0.052 0.000 1.113 436 F CA 2.817 60.801 58.000 -0.026 0.000 1.214 436 F CB -0.200 38.760 39.000 -0.067 0.000 0.978 436 F HN 0.885 nan 8.300 nan 0.000 0.474 437 S N -0.033 115.636 115.700 -0.051 0.000 2.481 437 S HA 0.492 4.962 4.470 0.000 0.000 0.243 437 S C 0.365 174.718 174.600 -0.413 0.000 1.152 437 S CA -0.225 57.625 58.200 -0.583 0.000 1.168 437 S CB -0.492 62.456 63.200 -0.419 0.000 0.835 437 S HN 0.406 nan 8.310 nan 0.000 0.474 438 G N 0.617 109.275 108.800 -0.237 0.000 2.477 438 G HA2 0.536 4.497 3.960 0.000 0.000 0.304 438 G HA3 0.536 4.497 3.960 0.000 0.000 0.304 438 G C 0.573 175.401 174.900 -0.119 0.000 1.175 438 G CA -0.929 44.073 45.100 -0.163 0.000 0.907 438 G HN 0.339 nan 8.290 nan 0.000 0.509 439 I N -0.269 120.247 120.570 -0.090 0.000 2.335 439 I HA -0.208 3.962 4.170 0.000 0.000 0.251 439 I C 2.734 178.868 176.117 0.028 0.000 1.129 439 I CA 1.868 63.155 61.300 -0.022 0.000 1.402 439 I CB -0.156 37.825 38.000 -0.031 0.000 1.069 439 I HN 0.782 nan 8.210 nan 0.000 0.424 440 Q N 0.058 119.858 119.800 0.001 0.000 1.990 440 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 440 Q C 1.982 177.985 176.000 0.005 0.000 0.980 440 Q CA 1.843 57.649 55.803 0.006 0.000 0.832 440 Q CB -0.295 28.444 28.738 0.001 0.000 0.897 440 Q HN 0.450 nan 8.270 nan 0.000 0.427 441 N N -0.320 118.375 118.700 -0.008 0.000 2.223 441 N HA -0.169 4.571 4.740 0.000 0.000 0.185 441 N C 1.493 177.017 175.510 0.024 0.000 1.016 441 N CA 1.157 54.203 53.050 -0.006 0.000 0.863 441 N CB -0.422 38.041 38.487 -0.039 0.000 0.983 441 N HN 0.363 nan 8.380 nan 0.000 0.429 442 Y N 1.958 122.168 120.300 -0.150 0.000 2.070 442 Y HA -0.150 4.400 4.550 0.000 0.000 0.279 442 Y C 2.156 178.035 175.900 -0.035 0.000 1.134 442 Y CA 1.706 59.736 58.100 -0.117 0.000 1.113 442 Y CB -0.281 38.064 38.460 -0.192 0.000 0.981 442 Y HN -0.083 nan 8.280 nan 0.000 0.487 443 K N -0.164 120.248 120.400 0.019 0.000 2.127 443 K HA -0.284 4.036 4.320 0.000 0.000 0.208 443 K C 2.238 178.776 176.600 -0.103 0.000 1.047 443 K CA 1.433 57.693 56.287 -0.045 0.000 0.927 443 K CB -0.473 32.037 32.500 0.017 0.000 0.716 443 K HN 0.442 nan 8.250 nan 0.000 0.450 444 A N 1.171 123.938 122.820 -0.088 0.000 1.902 444 A HA -0.103 4.217 4.320 0.000 0.000 0.217 444 A C 2.336 179.804 177.584 -0.194 0.000 1.181 444 A CA 1.828 53.800 52.037 -0.108 0.000 0.623 444 A CB -0.626 18.328 19.000 -0.076 0.000 0.818 444 A HN 0.354 nan 8.150 nan 0.000 0.443 445 A N -0.518 122.162 122.820 -0.232 0.000 1.854 445 A HA 0.066 4.386 4.320 0.000 0.000 0.214 445 A C 2.072 179.399 177.584 -0.429 0.000 1.192 445 A CA 1.556 53.343 52.037 -0.417 0.000 0.611 445 A CB -0.781 18.077 19.000 -0.237 0.000 0.832 445 A HN 0.637 nan 8.150 nan 0.000 0.442 446 L N -0.199 120.867 121.223 -0.263 0.000 1.991 446 L HA -0.294 4.046 4.340 0.000 0.000 0.221 446 L C 2.497 179.313 176.870 -0.090 0.000 1.079 446 L CA 2.974 57.729 54.840 -0.143 0.000 0.778 446 L CB -0.979 40.950 42.059 -0.217 0.000 0.893 446 L HN 0.520 nan 8.230 nan 0.000 0.437 447 Q N -0.000 119.725 119.800 -0.125 0.000 2.050 447 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 447 Q C 2.386 178.314 176.000 -0.120 0.000 0.980 447 Q CA 2.405 58.154 55.803 -0.089 0.000 0.840 447 Q CB -0.431 28.260 28.738 -0.078 0.000 0.898 447 Q HN 0.594 nan 8.270 nan 0.000 0.424 448 K N -1.349 118.920 120.400 -0.219 0.000 2.152 448 K HA -0.192 4.128 4.320 0.000 0.000 0.206 448 K C 1.539 178.008 176.600 -0.219 0.000 1.048 448 K CA 1.234 57.367 56.287 -0.256 0.000 0.933 448 K CB -0.162 32.116 32.500 -0.371 0.000 0.721 448 K HN 0.207 nan 8.250 nan 0.000 0.447 449 Y N 1.240 121.481 120.300 -0.098 0.000 2.109 449 Y HA -0.156 4.394 4.550 0.000 0.000 0.281 449 Y C 2.280 178.106 175.900 -0.123 0.000 1.113 449 Y CA 0.665 58.700 58.100 -0.109 0.000 1.098 449 Y CB -0.606 37.795 38.460 -0.098 0.000 0.996 449 Y HN -0.069 nan 8.280 nan 0.000 0.485 450 I N 0.637 121.252 120.570 0.075 0.000 2.182 450 I HA -0.403 3.768 4.170 0.000 0.000 0.248 450 I C 1.319 177.408 176.117 -0.047 0.000 1.073 450 I CA 1.736 63.033 61.300 -0.004 0.000 1.335 450 I CB -1.297 36.709 38.000 0.011 0.000 1.031 450 I HN 0.332 nan 8.210 nan 0.000 0.420 451 N N 0.716 119.389 118.700 -0.045 0.000 2.666 451 N HA -0.076 4.664 4.740 0.000 0.000 0.194 451 N C 1.574 177.043 175.510 -0.067 0.000 1.220 451 N CA 0.551 53.569 53.050 -0.052 0.000 0.928 451 N CB -0.275 38.179 38.487 -0.055 0.000 0.997 451 N HN 0.485 nan 8.380 nan 0.000 0.447 452 I N -1.525 118.980 120.570 -0.109 0.000 3.035 452 I HA 0.077 4.247 4.170 0.000 0.000 0.271 452 I C 1.778 177.736 176.117 -0.265 0.000 1.190 452 I CA 0.644 61.848 61.300 -0.161 0.000 1.472 452 I CB 0.288 38.178 38.000 -0.183 0.000 1.116 452 I HN 0.237 nan 8.210 nan 0.000 0.443 453 G N 0.205 108.811 108.800 -0.323 0.000 2.697 453 G HA2 -0.256 3.704 3.960 0.000 0.000 0.200 453 G HA3 -0.256 3.704 3.960 0.000 0.000 0.200 453 G C 0.611 175.150 174.900 -0.601 0.000 1.106 453 G CA -0.165 44.715 45.100 -0.366 0.000 0.748 453 G HN 0.418 nan 8.290 nan 0.000 0.503 454 C N 1.910 120.533 119.300 -1.128 0.000 2.705 454 C HA 0.655 5.115 4.460 0.000 0.000 0.365 454 C C 0.754 175.581 174.990 -0.271 0.000 1.353 454 C CA -0.458 58.135 59.018 -0.708 0.000 2.339 454 C CB 0.162 27.518 27.740 -0.639 0.000 2.576 454 C HN 0.522 nan 8.230 nan 0.000 0.716 455 D N -0.669 119.649 120.400 -0.138 0.000 2.447 455 D HA 0.622 5.262 4.640 0.000 0.000 0.265 455 D C -0.389 175.922 176.300 0.018 0.000 1.250 455 D CA -0.225 53.770 54.000 -0.008 0.000 1.046 455 D CB 0.616 41.477 40.800 0.102 0.000 1.095 455 D HN 0.522 nan 8.370 nan 0.000 0.555 456 V N -0.037 119.952 119.914 0.126 0.000 2.760 456 V HA 0.323 4.443 4.120 0.000 0.000 0.309 456 V C -0.901 175.294 176.094 0.170 0.000 1.077 456 V CA -0.603 61.781 62.300 0.140 0.000 0.910 456 V CB 1.950 33.810 31.823 0.061 0.000 1.008 456 V HN 0.363 nan 8.190 nan 0.000 0.424 457 Q N 3.315 123.185 119.800 0.116 0.000 2.394 457 Q HA 0.626 4.966 4.340 0.000 0.000 0.273 457 Q C -1.130 174.776 176.000 -0.158 0.000 1.089 457 Q CA -0.676 55.067 55.803 -0.099 0.000 0.812 457 Q CB 3.237 31.784 28.738 -0.318 0.000 1.353 457 Q HN 0.641 nan 8.270 nan 0.000 0.438 458 I N 2.307 122.758 120.570 -0.199 0.000 2.282 458 I HA 0.066 4.236 4.170 0.000 0.000 0.290 458 I C 1.189 177.179 176.117 -0.213 0.000 1.090 458 I CA 0.061 61.250 61.300 -0.185 0.000 1.231 458 I CB 0.786 38.655 38.000 -0.218 0.000 1.434 458 I HN 0.854 nan 8.210 nan 0.000 0.487 459 T N 1.127 115.535 114.554 -0.243 0.000 2.976 459 T HA 0.082 4.432 4.350 0.000 0.000 0.257 459 T C 0.873 175.407 174.700 -0.276 0.000 1.051 459 T CA 0.617 62.542 62.100 -0.292 0.000 1.141 459 T CB 0.033 68.670 68.868 -0.386 0.000 0.881 459 T HN 0.535 nan 8.240 nan 0.000 0.461 460 E N 0.893 120.870 120.200 -0.371 0.000 4.017 460 E HA 0.346 4.696 4.350 0.000 0.000 0.205 460 E C -1.110 175.329 176.600 -0.269 0.000 1.054 460 E CA -0.497 55.647 56.400 -0.427 0.000 1.398 460 E CB 0.670 29.662 29.700 -1.180 0.000 1.164 460 E HN 0.232 nan 8.360 nan 0.000 0.445 461 L N 2.821 124.001 121.223 -0.071 0.000 2.534 461 L HA 0.123 4.463 4.340 0.000 0.000 0.271 461 L C -0.623 176.357 176.870 0.184 0.000 1.178 461 L CA 0.551 55.391 54.840 -0.001 0.000 0.907 461 L CB 0.002 42.098 42.059 0.062 0.000 1.164 461 L HN 0.136 nan 8.230 nan 0.000 0.482 462 D N 4.055 124.557 120.400 0.171 0.000 2.661 462 D HA 0.520 5.160 4.640 0.000 0.000 0.228 462 D C -0.840 175.486 176.300 0.044 0.000 1.183 462 D CA -0.332 53.818 54.000 0.250 0.000 0.844 462 D CB 1.079 42.149 40.800 0.451 0.000 1.555 462 D HN 0.385 nan 8.370 nan 0.000 0.453 463 I N 0.983 121.526 120.570 -0.044 0.000 2.521 463 I HA 0.220 4.391 4.170 0.000 0.000 0.277 463 I C -0.441 175.637 176.117 -0.064 0.000 1.054 463 I CA -0.594 60.582 61.300 -0.208 0.000 1.117 463 I CB 1.654 39.284 38.000 -0.618 0.000 1.217 463 I HN 0.357 nan 8.210 nan 0.000 0.469 464 S N 3.044 118.733 115.700 -0.019 0.000 2.481 464 S HA 0.085 4.556 4.470 0.000 0.000 0.276 464 S C 1.372 176.035 174.600 0.105 0.000 1.247 464 S CA -0.389 57.836 58.200 0.041 0.000 1.053 464 S CB 0.465 63.685 63.200 0.033 0.000 0.925 464 S HN 0.726 nan 8.310 nan 0.000 0.491 465 T N 1.781 116.415 114.554 0.132 0.000 3.400 465 T HA 0.138 4.489 4.350 0.000 0.000 0.254 465 T C 0.317 175.160 174.700 0.239 0.000 1.153 465 T CA 0.028 62.272 62.100 0.241 0.000 1.012 465 T CB -0.848 68.115 68.868 0.158 0.000 0.994 465 T HN 0.850 nan 8.240 nan 0.000 0.555 466 E N 1.644 121.953 120.200 0.182 0.000 2.024 466 E HA -0.264 4.086 4.350 0.000 0.000 0.171 466 E C 0.139 176.728 176.600 -0.019 0.000 1.417 466 E CA 0.206 56.644 56.400 0.063 0.000 0.650 466 E CB -1.555 28.189 29.700 0.072 0.000 1.044 466 E HN 0.623 nan 8.360 nan 0.000 0.308 467 N N -0.502 118.194 118.700 -0.008 0.000 2.738 467 N HA -0.258 4.482 4.740 0.000 0.000 0.249 467 N C 0.585 176.074 175.510 -0.035 0.000 1.047 467 N CA 2.224 55.259 53.050 -0.025 0.000 0.707 467 N CB -1.241 37.220 38.487 -0.043 0.000 0.937 467 N HN 0.850 nan 8.380 nan 0.000 0.545 468 G N -0.679 108.113 108.800 -0.013 0.000 2.176 468 G HA2 -0.426 3.534 3.960 0.000 0.000 0.253 468 G HA3 -0.426 3.534 3.960 0.000 0.000 0.253 468 G C 0.877 175.732 174.900 -0.075 0.000 0.979 468 G CA 1.266 46.355 45.100 -0.018 0.000 0.641 468 G HN 0.759 nan 8.290 nan 0.000 0.530 469 K N -0.469 119.830 120.400 -0.168 0.000 2.044 469 K HA 0.038 4.358 4.320 0.000 0.000 0.210 469 K C 0.762 177.088 176.600 -0.456 0.000 1.049 469 K CA 1.323 57.381 56.287 -0.383 0.000 0.927 469 K CB -0.160 31.973 32.500 -0.612 0.000 0.713 469 K HN 0.345 nan 8.250 nan 0.000 0.443 470 F N 0.436 120.377 119.950 -0.016 0.000 2.450 470 F HA 0.259 4.786 4.527 0.000 0.000 0.328 470 F C 0.545 176.342 175.800 -0.005 0.000 1.068 470 F CA -0.978 57.014 58.000 -0.013 0.000 1.007 470 F CB 1.448 40.436 39.000 -0.019 0.000 1.251 470 F HN -0.020 nan 8.300 nan 0.000 0.492 471 S N 0.924 116.755 115.700 0.219 0.000 2.651 471 S HA 0.444 4.914 4.470 0.000 0.000 0.291 471 S C 0.826 175.489 174.600 0.104 0.000 1.141 471 S CA -0.828 57.443 58.200 0.118 0.000 1.027 471 S CB 1.028 64.276 63.200 0.079 0.000 1.043 471 S HN 0.673 nan 8.310 nan 0.000 0.530 472 L N 0.552 121.822 121.223 0.079 0.000 2.197 472 L HA -0.208 4.132 4.340 0.000 0.000 0.215 472 L C 2.873 179.779 176.870 0.060 0.000 1.095 472 L CA 1.391 56.273 54.840 0.070 0.000 0.764 472 L CB -0.624 41.468 42.059 0.054 0.000 0.897 472 L HN 0.771 nan 8.230 nan 0.000 0.436 473 Q N -0.172 119.660 119.800 0.052 0.000 2.062 473 Q HA -0.173 4.167 4.340 0.000 0.000 0.196 473 Q C 2.216 178.237 176.000 0.035 0.000 0.967 473 Q CA 1.368 57.195 55.803 0.040 0.000 0.832 473 Q CB -0.053 28.704 28.738 0.033 0.000 0.899 473 Q HN 0.648 nan 8.270 nan 0.000 0.442 474 Q N 0.323 120.150 119.800 0.045 0.000 2.170 474 Q HA -0.215 4.125 4.340 0.000 0.000 0.203 474 Q C 2.045 178.017 176.000 -0.046 0.000 0.976 474 Q CA 1.303 57.113 55.803 0.011 0.000 0.858 474 Q CB -0.189 28.586 28.738 0.062 0.000 0.907 474 Q HN 0.392 nan 8.270 nan 0.000 0.433 475 Q N 1.155 120.953 119.800 -0.004 0.000 2.002 475 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 475 Q C 2.144 178.180 176.000 0.059 0.000 0.988 475 Q CA 1.729 57.529 55.803 -0.005 0.000 0.843 475 Q CB -0.316 28.463 28.738 0.070 0.000 0.908 475 Q HN 0.361 nan 8.270 nan 0.000 0.420 476 A N 0.757 123.628 122.820 0.086 0.000 1.927 476 A HA -0.275 4.046 4.320 0.000 0.000 0.220 476 A C 1.682 179.305 177.584 0.065 0.000 1.185 476 A CA 2.136 54.227 52.037 0.090 0.000 0.639 476 A CB -0.911 18.110 19.000 0.035 0.000 0.820 476 A HN 0.609 nan 8.150 nan 0.000 0.451 477 D N -1.243 119.169 120.400 0.020 0.000 2.178 477 D HA -0.059 4.581 4.640 0.000 0.000 0.202 477 D C 1.971 178.264 176.300 -0.012 0.000 0.974 477 D CA 1.443 55.444 54.000 0.002 0.000 0.841 477 D CB -0.039 40.753 40.800 -0.015 0.000 0.953 477 D HN 0.471 nan 8.370 nan 0.000 0.478 478 K N -0.650 119.715 120.400 -0.058 0.000 2.044 478 K HA -0.042 4.278 4.320 0.000 0.000 0.204 478 K C 1.857 178.408 176.600 -0.082 0.000 1.049 478 K CA 0.914 57.120 56.287 -0.135 0.000 0.945 478 K CB -0.518 31.822 32.500 -0.267 0.000 0.724 478 K HN 0.168 nan 8.250 nan 0.000 0.440 479 Y N 1.227 121.508 120.300 -0.032 0.000 2.069 479 Y HA -0.326 4.224 4.550 0.000 0.000 0.278 479 Y C 2.360 178.316 175.900 0.092 0.000 1.175 479 Y CA 1.911 60.037 58.100 0.044 0.000 1.134 479 Y CB -0.049 38.402 38.460 -0.015 0.000 0.965 479 Y HN 0.063 nan 8.280 nan 0.000 0.498 480 K N 0.184 120.691 120.400 0.178 0.000 2.103 480 K HA -0.217 4.103 4.320 0.000 0.000 0.207 480 K C 2.173 178.863 176.600 0.151 0.000 1.048 480 K CA 1.122 57.479 56.287 0.117 0.000 0.930 480 K CB -0.314 32.214 32.500 0.047 0.000 0.716 480 K HN 0.332 nan 8.250 nan 0.000 0.444 481 A N 0.455 123.336 122.820 0.100 0.000 2.019 481 A HA -0.088 4.232 4.320 0.000 0.000 0.219 481 A C 2.095 179.749 177.584 0.117 0.000 1.164 481 A CA 1.453 53.536 52.037 0.078 0.000 0.644 481 A CB -0.203 18.802 19.000 0.009 0.000 0.805 481 A HN 0.163 nan 8.150 nan 0.000 0.449 482 V N -2.057 117.950 119.914 0.155 0.000 2.426 482 V HA -0.065 4.056 4.120 0.000 0.000 0.242 482 V C 2.155 178.340 176.094 0.152 0.000 1.036 482 V CA 1.215 63.588 62.300 0.121 0.000 1.044 482 V CB -1.222 30.594 31.823 -0.012 0.000 0.688 482 V HN 0.488 nan 8.190 nan 0.000 0.462 483 F N 0.695 120.701 119.950 0.093 0.000 2.065 483 F HA -0.287 4.240 4.527 0.000 0.000 0.298 483 F C 2.800 178.715 175.800 0.192 0.000 1.112 483 F CA 2.296 60.377 58.000 0.135 0.000 1.212 483 F CB -0.553 38.517 39.000 0.117 0.000 0.975 483 F HN 0.135 nan 8.300 nan 0.000 0.476 484 Q N 0.761 120.762 119.800 0.335 0.000 2.096 484 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 484 Q C 2.102 178.202 176.000 0.168 0.000 0.993 484 Q CA 2.218 58.144 55.803 0.205 0.000 0.862 484 Q CB -0.709 28.114 28.738 0.143 0.000 0.915 484 Q HN 0.372 nan 8.270 nan 0.000 0.416 485 A N -0.326 122.590 122.820 0.161 0.000 2.015 485 A HA 0.049 4.370 4.320 0.000 0.000 0.219 485 A C 2.178 179.843 177.584 0.135 0.000 1.163 485 A CA 1.648 53.766 52.037 0.135 0.000 0.646 485 A CB -0.916 18.174 19.000 0.150 0.000 0.806 485 A HN 0.509 nan 8.150 nan 0.000 0.448 486 A N -0.338 122.578 122.820 0.159 0.000 1.841 486 A HA 0.018 4.338 4.320 0.000 0.000 0.214 486 A C 2.158 179.931 177.584 0.315 0.000 1.195 486 A CA 1.653 53.813 52.037 0.206 0.000 0.611 486 A CB -1.168 17.920 19.000 0.146 0.000 0.835 486 A HN 0.418 nan 8.150 nan 0.000 0.443 487 V N 1.182 121.289 119.914 0.322 0.000 2.313 487 V HA -0.359 3.762 4.120 0.000 0.000 0.253 487 V C 2.237 178.408 176.094 0.129 0.000 1.070 487 V CA 2.530 64.905 62.300 0.124 0.000 1.057 487 V CB -1.073 30.708 31.823 -0.070 0.000 0.653 487 V HN 0.534 nan 8.190 nan 0.000 0.450 488 D N -0.139 120.334 120.400 0.121 0.000 2.087 488 D HA -0.163 4.477 4.640 0.000 0.000 0.192 488 D C 2.178 178.548 176.300 0.116 0.000 0.993 488 D CA 1.383 55.444 54.000 0.103 0.000 0.828 488 D CB -0.363 40.486 40.800 0.082 0.000 0.968 488 D HN 0.273 nan 8.370 nan 0.000 0.448 489 I N 1.214 121.858 120.570 0.122 0.000 2.145 489 I HA -0.288 3.882 4.170 0.000 0.000 0.244 489 I C 1.907 178.105 176.117 0.135 0.000 1.075 489 I CA 1.299 62.666 61.300 0.112 0.000 1.332 489 I CB -0.785 37.279 38.000 0.107 0.000 1.033 489 I HN 0.015 nan 8.210 nan 0.000 0.410 490 N N 0.836 119.653 118.700 0.194 0.000 2.166 490 N HA -0.156 4.584 4.740 0.000 0.000 0.186 490 N C 1.817 177.434 175.510 0.178 0.000 1.019 490 N CA 1.114 54.294 53.050 0.218 0.000 0.856 490 N CB -0.252 38.440 38.487 0.342 0.000 0.993 490 N HN 0.347 nan 8.380 nan 0.000 0.426 491 R N -0.264 120.346 120.500 0.184 0.000 2.276 491 R HA 0.098 4.438 4.340 0.000 0.000 0.203 491 R C 0.652 177.008 176.300 0.094 0.000 1.017 491 R CA 0.510 56.697 56.100 0.145 0.000 1.010 491 R CB 0.024 30.418 30.300 0.156 0.000 0.900 491 R HN 0.238 nan 8.270 nan 0.000 0.469 492 T N -0.541 114.065 114.554 0.086 0.000 3.440 492 T HA 0.063 4.414 4.350 0.000 0.000 0.308 492 T C 0.388 175.121 174.700 0.055 0.000 1.249 492 T CA -0.404 61.733 62.100 0.061 0.000 0.903 492 T CB 0.479 69.380 68.868 0.055 0.000 2.240 492 T HN -0.094 nan 8.240 nan 0.000 0.546 493 S N 0.529 116.255 115.700 0.044 0.000 2.508 493 S HA 0.455 4.925 4.470 0.000 0.000 0.284 493 S C 0.307 174.932 174.600 0.041 0.000 1.192 493 S CA 0.367 58.590 58.200 0.039 0.000 1.070 493 S CB 0.074 63.291 63.200 0.028 0.000 1.004 493 S HN 1.250 nan 8.310 nan 0.000 0.493 494 S N 2.520 118.247 115.700 0.044 0.000 2.614 494 S HA -0.108 4.362 4.470 0.000 0.000 0.264 494 S C 0.230 174.853 174.600 0.039 0.000 1.439 494 S CA 0.799 59.025 58.200 0.045 0.000 0.974 494 S CB -2.014 61.213 63.200 0.045 0.000 1.249 494 S HN 0.804 nan 8.310 nan 0.000 0.739 495 K N 1.291 121.712 120.400 0.035 0.000 2.786 495 K HA 0.532 4.853 4.320 0.000 0.000 0.224 495 K C 1.304 177.926 176.600 0.037 0.000 1.089 495 K CA 0.302 56.614 56.287 0.040 0.000 1.162 495 K CB -0.600 31.925 32.500 0.041 0.000 1.585 495 K HN 0.526 nan 8.250 nan 0.000 0.466 496 G N 2.380 111.184 108.800 0.007 0.000 2.460 496 G HA2 -0.011 3.949 3.960 0.000 0.000 0.230 496 G HA3 -0.011 3.949 3.960 0.000 0.000 0.230 496 G C -0.589 174.342 174.900 0.051 0.000 1.248 496 G CA 0.211 45.312 45.100 0.002 0.000 0.863 496 G HN 0.275 nan 8.290 nan 0.000 0.549 497 K N 0.585 121.034 120.400 0.081 0.000 2.443 497 K HA 0.396 4.716 4.320 0.000 0.000 0.251 497 K C -0.863 175.836 176.600 0.165 0.000 0.972 497 K CA -0.989 55.377 56.287 0.132 0.000 0.833 497 K CB 2.418 35.010 32.500 0.154 0.000 1.317 497 K HN 0.216 nan 8.250 nan 0.000 0.441 498 V N 2.454 122.497 119.914 0.215 0.000 2.405 498 V HA 0.047 4.167 4.120 0.000 0.000 0.264 498 V C 1.398 177.699 176.094 0.346 0.000 1.048 498 V CA 0.182 62.615 62.300 0.222 0.000 0.966 498 V CB 0.405 32.333 31.823 0.176 0.000 1.015 498 V HN 0.980 nan 8.190 nan 0.000 0.477 499 T N 1.324 116.044 114.554 0.276 0.000 3.060 499 T HA 0.568 4.918 4.350 0.000 0.000 0.249 499 T C 0.416 175.312 174.700 0.326 0.000 1.079 499 T CA 0.478 62.776 62.100 0.330 0.000 1.013 499 T CB 0.438 69.490 68.868 0.308 0.000 0.975 499 T HN 0.920 nan 8.240 nan 0.000 0.518 500 A N 0.197 123.102 122.820 0.140 0.000 2.594 500 A HA 0.663 4.983 4.320 0.000 0.000 0.296 500 A C -1.653 175.741 177.584 -0.317 0.000 1.061 500 A CA -0.720 51.322 52.037 0.008 0.000 0.689 500 A CB 1.658 20.756 19.000 0.164 0.000 1.280 500 A HN 0.253 nan 8.150 nan 0.000 0.406 501 V N 0.880 120.538 119.914 -0.427 0.000 2.447 501 V HA 0.497 4.617 4.120 0.000 0.000 0.292 501 V C -0.704 175.270 176.094 -0.201 0.000 1.021 501 V CA -0.474 61.507 62.300 -0.532 0.000 0.850 501 V CB 0.992 32.120 31.823 -1.159 0.000 1.005 501 V HN 1.124 nan 8.190 nan 0.000 0.426 502 C N 4.251 123.484 119.300 -0.113 0.000 2.547 502 C HA 0.759 5.219 4.460 0.000 0.000 0.313 502 C C 0.121 175.144 174.990 0.055 0.000 1.191 502 C CA -1.137 57.883 59.018 0.003 0.000 1.474 502 C CB 1.364 29.104 27.740 0.001 0.000 2.081 502 C HN 0.766 nan 8.230 nan 0.000 0.476 503 V N 0.004 119.978 119.914 0.099 0.000 2.509 503 V HA 0.401 4.522 4.120 0.000 0.000 0.284 503 V C 0.135 176.352 176.094 0.204 0.000 1.047 503 V CA -0.468 61.945 62.300 0.189 0.000 0.952 503 V CB 1.115 33.081 31.823 0.238 0.000 0.988 503 V HN 1.041 nan 8.190 nan 0.000 0.469 504 W N 5.740 127.057 121.300 0.028 0.000 1.371 504 W HA 0.541 5.201 4.660 0.000 0.000 0.482 504 W C 0.549 177.101 176.519 0.055 0.000 0.640 504 W CA 0.602 57.954 57.345 0.012 0.000 2.164 504 W CB -0.044 29.475 29.460 0.099 0.000 1.613 504 W HN 1.216 nan 8.180 nan 0.000 0.212 505 G N 2.548 111.293 108.800 -0.091 0.000 2.333 505 G HA2 -0.099 3.861 3.960 0.000 0.000 0.330 505 G HA3 -0.099 3.861 3.960 0.000 0.000 0.330 505 G C -2.844 172.015 174.900 -0.067 0.000 1.465 505 G CA -0.780 44.247 45.100 -0.121 0.000 0.996 505 G HN -0.091 nan 8.290 nan 0.000 0.655 506 P HA 0.145 nan 4.420 nan 0.000 0.218 506 P C 0.441 177.840 177.300 0.165 0.000 1.147 506 P CA 1.124 64.234 63.100 0.018 0.000 0.863 506 P CB 0.232 31.910 31.700 -0.037 0.000 0.812 507 N N -1.830 116.943 118.700 0.121 0.000 2.774 507 N HA 0.110 4.850 4.740 0.000 0.000 0.264 507 N C -0.048 175.541 175.510 0.131 0.000 1.415 507 N CA -0.598 52.556 53.050 0.174 0.000 0.815 507 N CB -0.365 38.209 38.487 0.145 0.000 1.514 507 N HN -0.406 nan 8.380 nan 0.000 0.523 508 D N -0.379 120.100 120.400 0.133 0.000 2.351 508 D HA 0.022 4.662 4.640 0.000 0.000 0.216 508 D C 1.093 177.438 176.300 0.076 0.000 0.968 508 D CA 1.091 55.155 54.000 0.107 0.000 0.899 508 D CB -0.216 40.642 40.800 0.097 0.000 0.907 508 D HN 0.671 nan 8.370 nan 0.000 0.514 509 A N -0.063 122.794 122.820 0.061 0.000 2.275 509 A HA 0.061 4.381 4.320 0.000 0.000 0.212 509 A C 0.534 178.134 177.584 0.027 0.000 1.201 509 A CA -0.013 52.045 52.037 0.036 0.000 0.843 509 A CB 0.204 19.217 19.000 0.021 0.000 0.873 509 A HN 0.053 nan 8.150 nan 0.000 0.492 510 N N 0.453 119.175 118.700 0.037 0.000 2.675 510 N HA 0.198 4.939 4.740 0.000 0.000 0.254 510 N C -1.315 174.231 175.510 0.059 0.000 1.224 510 N CA 0.103 53.166 53.050 0.023 0.000 0.777 510 N CB 1.470 39.943 38.487 -0.023 0.000 1.256 510 N HN 0.136 nan 8.380 nan 0.000 0.531 511 T N 0.092 114.714 114.554 0.114 0.000 3.032 511 T HA 0.205 4.555 4.350 0.000 0.000 0.312 511 T C 0.320 175.194 174.700 0.289 0.000 1.078 511 T CA -0.665 61.572 62.100 0.229 0.000 1.028 511 T CB 0.603 69.598 68.868 0.212 0.000 1.091 511 T HN 0.440 nan 8.240 nan 0.000 0.457 512 W N 5.664 127.021 121.300 0.094 0.000 2.848 512 W HA 0.160 4.820 4.660 0.000 0.000 0.241 512 W C 0.232 176.788 176.519 0.061 0.000 1.289 512 W CA -0.046 57.351 57.345 0.086 0.000 1.396 512 W CB -1.111 28.438 29.460 0.148 0.000 1.138 512 W HN 0.592 nan 8.180 nan 0.000 0.677 513 L N 1.204 122.269 121.223 -0.263 0.000 2.513 513 L HA 0.381 4.722 4.340 0.000 0.000 0.222 513 L C 1.114 177.872 176.870 -0.186 0.000 1.096 513 L CA 0.818 55.387 54.840 -0.452 0.000 0.857 513 L CB -0.710 41.114 42.059 -0.392 0.000 1.026 513 L HN 0.074 nan 8.230 nan 0.000 0.469 514 G N -0.825 107.939 108.800 -0.059 0.000 2.788 514 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 514 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 514 G C 0.338 175.236 174.900 -0.003 0.000 1.147 514 G CA -0.263 44.823 45.100 -0.024 0.000 0.755 514 G HN -0.049 nan 8.290 nan 0.000 0.634 515 S N 0.828 116.536 115.700 0.014 0.000 2.387 515 S HA -0.229 4.241 4.470 0.000 0.000 0.230 515 S C 2.558 177.170 174.600 0.021 0.000 1.035 515 S CA 2.085 60.301 58.200 0.026 0.000 1.014 515 S CB -0.213 63.000 63.200 0.021 0.000 0.836 515 S HN 1.097 nan 8.310 nan 0.000 0.466 516 Q N 1.471 121.274 119.800 0.005 0.000 2.376 516 Q HA -0.149 4.191 4.340 0.000 0.000 0.211 516 Q C 0.328 176.332 176.000 0.007 0.000 0.986 516 Q CA 1.370 57.173 55.803 0.000 0.000 0.886 516 Q CB -0.567 28.163 28.738 -0.014 0.000 0.927 516 Q HN 0.486 nan 8.270 nan 0.000 0.457 517 N N 0.716 119.422 118.700 0.010 0.000 2.214 517 N HA 0.238 4.978 4.740 0.000 0.000 0.214 517 N C -0.231 175.313 175.510 0.058 0.000 1.132 517 N CA 0.621 53.686 53.050 0.024 0.000 0.856 517 N CB 0.654 39.137 38.487 -0.006 0.000 1.020 517 N HN 0.344 nan 8.380 nan 0.000 0.509 518 A N 2.086 124.945 122.820 0.064 0.000 1.775 518 A HA -0.151 4.170 4.320 0.000 0.000 0.240 518 A C -1.558 176.102 177.584 0.127 0.000 1.191 518 A CA 0.035 52.126 52.037 0.090 0.000 0.763 518 A CB -0.587 18.461 19.000 0.080 0.000 1.139 518 A HN 0.185 nan 8.150 nan 0.000 0.305 519 P HA 0.223 nan 4.420 nan 0.000 0.257 519 P C 0.367 177.854 177.300 0.312 0.000 1.241 519 P CA 0.339 63.553 63.100 0.191 0.000 0.816 519 P CB 0.368 32.180 31.700 0.186 0.000 1.150 520 L N -1.715 119.674 121.223 0.278 0.000 2.491 520 L HA 0.354 4.694 4.340 0.000 0.000 0.264 520 L C 1.534 178.483 176.870 0.131 0.000 1.053 520 L CA -0.958 54.053 54.840 0.286 0.000 0.858 520 L CB 0.419 42.625 42.059 0.246 0.000 1.519 520 L HN -0.309 nan 8.230 nan 0.000 0.508 521 L N -0.542 120.683 121.223 0.004 0.000 2.509 521 L HA 0.161 4.502 4.340 0.000 0.000 0.222 521 L C -0.545 176.030 176.870 -0.491 0.000 1.123 521 L CA 0.597 55.256 54.840 -0.302 0.000 0.856 521 L CB 0.059 41.919 42.059 -0.332 0.000 0.985 521 L HN 0.208 nan 8.230 nan 0.000 0.456 522 F N -0.123 119.844 119.950 0.029 0.000 2.556 522 F HA 0.296 4.823 4.527 0.000 0.000 0.314 522 F C 0.406 176.215 175.800 0.015 0.000 1.106 522 F CA -1.642 56.354 58.000 -0.006 0.000 0.911 522 F CB 1.024 40.011 39.000 -0.022 0.000 1.190 522 F HN -0.083 nan 8.300 nan 0.000 0.448 523 N N 1.427 120.239 118.700 0.188 0.000 2.294 523 N HA 0.238 4.978 4.740 0.000 0.000 0.248 523 N C 0.824 176.399 175.510 0.109 0.000 1.300 523 N CA 0.074 53.194 53.050 0.117 0.000 0.925 523 N CB 0.240 38.772 38.487 0.075 0.000 1.188 523 N HN 0.649 nan 8.380 nan 0.000 0.512 524 A N -0.617 122.245 122.820 0.071 0.000 2.225 524 A HA -0.123 4.197 4.320 0.000 0.000 0.215 524 A C 0.786 178.392 177.584 0.036 0.000 1.164 524 A CA 1.107 53.173 52.037 0.049 0.000 0.710 524 A CB -1.130 17.891 19.000 0.034 0.000 0.780 524 A HN 0.825 nan 8.150 nan 0.000 0.473 525 N N -0.313 118.414 118.700 0.045 0.000 2.204 525 N HA 0.082 4.822 4.740 0.000 0.000 0.219 525 N C -0.117 175.409 175.510 0.026 0.000 1.151 525 N CA -0.003 53.063 53.050 0.027 0.000 0.867 525 N CB 0.399 38.899 38.487 0.023 0.000 1.043 525 N HN 0.291 nan 8.380 nan 0.000 0.516 526 N N 0.347 119.079 118.700 0.054 0.000 2.863 526 N HA -0.196 4.545 4.740 0.000 0.000 0.245 526 N C -0.801 174.798 175.510 0.148 0.000 1.001 526 N CA 0.932 53.999 53.050 0.029 0.000 0.901 526 N CB -1.050 37.363 38.487 -0.124 0.000 1.124 526 N HN 0.521 nan 8.380 nan 0.000 0.582 527 Q N 1.318 121.212 119.800 0.157 0.000 2.352 527 Q HA 0.282 4.622 4.340 0.000 0.000 0.260 527 Q C -2.127 173.998 176.000 0.208 0.000 0.976 527 Q CA -1.124 54.770 55.803 0.152 0.000 0.881 527 Q CB 0.472 29.253 28.738 0.072 0.000 1.235 527 Q HN 0.134 nan 8.270 nan 0.000 0.419 528 P HA -0.033 nan 4.420 nan 0.000 0.268 528 P C -0.818 176.390 177.300 -0.153 0.000 1.205 528 P CA 0.274 63.180 63.100 -0.323 0.000 0.771 528 P CB 0.716 32.238 31.700 -0.297 0.000 0.858 529 K N 3.513 123.785 120.400 -0.213 0.000 2.132 529 K HA 0.300 4.620 4.320 0.000 0.000 0.241 529 K C -1.581 174.986 176.600 -0.055 0.000 1.000 529 K CA -1.881 54.356 56.287 -0.084 0.000 0.911 529 K CB 0.034 32.491 32.500 -0.073 0.000 1.093 529 K HN 0.149 nan 8.250 nan 0.000 0.460 530 P HA -0.194 nan 4.420 nan 0.000 0.220 530 P C 0.464 177.740 177.300 -0.040 0.000 1.144 530 P CA 1.108 64.200 63.100 -0.015 0.000 0.800 530 P CB 0.140 31.844 31.700 0.007 0.000 0.772 531 A N -1.768 121.022 122.820 -0.051 0.000 2.014 531 A HA -0.189 4.131 4.320 0.000 0.000 0.218 531 A C 2.155 179.584 177.584 -0.257 0.000 1.163 531 A CA 0.961 52.941 52.037 -0.095 0.000 0.652 531 A CB -1.620 17.361 19.000 -0.032 0.000 0.808 531 A HN 0.162 nan 8.150 nan 0.000 0.449 532 Y N 2.702 122.775 120.300 -0.378 0.000 2.114 532 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 532 Y C 2.318 178.039 175.900 -0.299 0.000 1.143 532 Y CA 2.220 60.048 58.100 -0.453 0.000 1.135 532 Y CB -0.243 37.844 38.460 -0.622 0.000 0.980 532 Y HN 0.546 nan 8.280 nan 0.000 0.499 533 N N 0.717 119.239 118.700 -0.296 0.000 2.216 533 N HA -0.133 4.607 4.740 0.000 0.000 0.183 533 N C 2.021 177.385 175.510 -0.243 0.000 1.017 533 N CA 1.150 54.015 53.050 -0.308 0.000 0.861 533 N CB -0.942 37.476 38.487 -0.116 0.000 0.986 533 N HN 0.446 nan 8.380 nan 0.000 0.428 534 A N 1.389 124.105 122.820 -0.173 0.000 1.940 534 A HA -0.139 4.181 4.320 0.000 0.000 0.221 534 A C 2.480 179.957 177.584 -0.178 0.000 1.190 534 A CA 1.939 53.902 52.037 -0.123 0.000 0.647 534 A CB -0.966 17.994 19.000 -0.067 0.000 0.821 534 A HN 0.206 nan 8.150 nan 0.000 0.457 535 V N -0.941 118.775 119.914 -0.329 0.000 2.788 535 V HA 0.008 4.128 4.120 0.000 0.000 0.251 535 V C 2.654 178.547 176.094 -0.334 0.000 1.068 535 V CA 1.313 63.355 62.300 -0.430 0.000 1.090 535 V CB -0.418 30.916 31.823 -0.815 0.000 0.710 535 V HN 0.608 nan 8.190 nan 0.000 0.467 536 A N 0.087 122.620 122.820 -0.480 0.000 2.239 536 A HA 0.005 4.325 4.320 0.000 0.000 0.209 536 A C 1.758 179.211 177.584 -0.219 0.000 1.171 536 A CA 1.286 53.047 52.037 -0.460 0.000 0.768 536 A CB -0.324 18.239 19.000 -0.728 0.000 0.790 536 A HN 0.687 nan 8.150 nan 0.000 0.478 537 S N -2.058 113.563 115.700 -0.132 0.000 3.009 537 S HA 0.264 4.734 4.470 0.000 0.000 0.254 537 S C 0.760 175.353 174.600 -0.012 0.000 1.004 537 S CA -0.080 58.099 58.200 -0.035 0.000 1.119 537 S CB -0.737 62.446 63.200 -0.028 0.000 1.075 537 S HN 0.239 nan 8.310 nan 0.000 0.618 538 I N 1.093 121.649 120.570 -0.022 0.000 2.761 538 I HA 0.182 4.352 4.170 0.000 0.000 0.261 538 I C -0.069 176.015 176.117 -0.055 0.000 1.198 538 I CA 0.707 62.003 61.300 -0.006 0.000 1.482 538 I CB 0.130 38.173 38.000 0.073 0.000 1.100 538 I HN 0.334 nan 8.210 nan 0.000 0.445 539 I N 3.042 123.557 120.570 -0.092 0.000 2.355 539 I HA 0.297 4.467 4.170 0.000 0.000 0.288 539 I C -2.266 174.016 176.117 0.275 0.000 0.999 539 I CA -3.084 58.206 61.300 -0.016 0.000 1.163 539 I CB 0.645 38.507 38.000 -0.230 0.000 1.316 539 I HN -0.146 nan 8.210 nan 0.000 0.454 540 P HA 0.130 nan 4.420 nan 0.000 0.276 540 P C 0.569 177.732 177.300 -0.228 0.000 1.230 540 P CA -0.233 62.883 63.100 0.026 0.000 0.776 540 P CB 1.175 32.859 31.700 -0.028 0.000 0.888 541 Q N 2.762 122.174 119.800 -0.645 0.000 2.197 541 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 541 Q C 1.565 176.999 176.000 -0.943 0.000 0.993 541 Q CA 2.453 57.294 55.803 -1.604 0.000 0.883 541 Q CB -0.418 27.620 28.738 -1.168 0.000 0.916 541 Q HN 0.594 nan 8.270 nan 0.000 0.418 542 S N -0.881 114.541 115.700 -0.464 0.000 2.693 542 S HA -0.102 4.368 4.470 0.000 0.000 0.243 542 S C 0.807 175.321 174.600 -0.145 0.000 0.973 542 S CA 0.992 59.043 58.200 -0.248 0.000 0.969 542 S CB 0.058 63.166 63.200 -0.154 0.000 0.771 542 S HN 0.429 nan 8.310 nan 0.000 0.542 543 E N -1.260 118.860 120.200 -0.133 0.000 2.653 543 E HA 0.111 4.461 4.350 0.000 0.000 0.218 543 E C -0.325 176.426 176.600 0.251 0.000 0.911 543 E CA -0.434 56.009 56.400 0.072 0.000 1.355 543 E CB 0.295 30.074 29.700 0.130 0.000 1.314 543 E HN 0.468 nan 8.360 nan 0.000 0.686 544 W N 1.743 123.035 121.300 -0.014 0.000 1.645 544 W HA 0.449 5.109 4.660 0.000 0.000 0.351 544 W C 1.093 177.634 176.519 0.036 0.000 1.568 544 W CA 0.474 57.820 57.345 0.002 0.000 1.739 544 W CB -0.692 28.764 29.460 -0.007 0.000 1.441 544 W HN 0.036 nan 8.180 nan 0.000 0.759 545 G N -0.820 108.193 108.800 0.354 0.000 2.340 545 G HA2 0.217 4.177 3.960 0.000 0.000 0.299 545 G HA3 0.217 4.177 3.960 0.000 0.000 0.299 545 G C -2.088 173.020 174.900 0.346 0.000 1.291 545 G CA -0.948 44.316 45.100 0.273 0.000 0.841 545 G HN 0.214 nan 8.290 nan 0.000 0.500 546 D N -0.120 120.403 120.400 0.206 0.000 2.365 546 D HA 0.478 5.118 4.640 0.000 0.000 0.237 546 D C 1.461 177.793 176.300 0.053 0.000 1.190 546 D CA 0.598 54.630 54.000 0.054 0.000 0.867 546 D CB 0.896 41.531 40.800 -0.275 0.000 1.050 546 D HN 0.589 nan 8.370 nan 0.000 0.491 547 G N 3.284 112.148 108.800 0.106 0.000 2.679 547 G HA2 -0.189 3.771 3.960 0.000 0.000 0.212 547 G HA3 -0.189 3.771 3.960 0.000 0.000 0.212 547 G C 1.160 176.080 174.900 0.032 0.000 1.137 547 G CA -0.022 45.127 45.100 0.082 0.000 0.787 547 G HN 0.394 nan 8.290 nan 0.000 0.534 548 N N 0.525 119.217 118.700 -0.014 0.000 2.336 548 N HA 0.042 4.782 4.740 0.000 0.000 0.189 548 N C 0.497 175.972 175.510 -0.059 0.000 1.113 548 N CA 0.114 53.138 53.050 -0.043 0.000 0.858 548 N CB 0.363 38.811 38.487 -0.065 0.000 0.970 548 N HN 0.142 nan 8.380 nan 0.000 0.471 549 N N 0.562 119.228 118.700 -0.057 0.000 2.628 549 N HA 0.149 4.889 4.740 0.000 0.000 0.299 549 N C -2.792 172.701 175.510 -0.029 0.000 1.834 549 N CA -0.640 52.378 53.050 -0.054 0.000 0.871 549 N CB 1.632 40.070 38.487 -0.083 0.000 1.377 549 N HN 0.063 nan 8.380 nan 0.000 0.493 550 P HA 0.184 nan 4.420 nan 0.000 0.276 550 P C 0.133 177.434 177.300 0.001 0.000 1.253 550 P CA -0.070 63.034 63.100 0.007 0.000 0.766 550 P CB 0.976 32.696 31.700 0.033 0.000 0.845 551 A N 0.000 122.817 122.820 -0.005 0.000 2.254 551 A HA 0.000 4.320 4.320 0.000 0.000 0.244 551 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 551 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486