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 3i6w_1_D DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVDDQSV YPKALRDEYI MSKTLGXXXX XEVKLAFERK DATA SEQUENCE TCKKVAIRII SKXXXXXXXX XXXXXXLNVE TEIEILKKLN HPCIIKIKNF DATA SEQUENCE FDAEDYYIVL ELMEGGELFD KVVGNKRLKE ATCKLYFYQM LLAVQYLHEN DATA SEQUENCE GIIHRDLKPE NVLLSSQEED CLIKITDFGH SKILGETSLM RXXXXXPTYL DATA SEQUENCE APEVLVXXXX AGYNRAVDCW SLGVILFICL SGYPPFSEHR TQVSLKDQIT DATA SEQUENCE SGKYNFIPEV WAEVSEKALD LVKKLLVVDP KARFTTEEAL RHPWLQDEDM DATA SEQUENCE KRKFQDLLSE 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 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.328 177.300 0.046 0.000 1.155 92 P CA 0.000 63.117 63.100 0.028 0.000 0.800 92 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 93 W N 1.632 122.946 121.300 0.023 0.000 2.942 93 W HA 0.650 5.310 4.660 -0.001 0.000 0.263 93 W C -0.455 176.067 176.519 0.004 0.000 1.296 93 W CA 0.383 57.735 57.345 0.012 0.000 1.504 93 W CB -0.093 29.380 29.460 0.022 0.000 1.096 93 W HN 0.447 nan 8.180 nan 0.000 0.639 94 A N 1.351 123.860 122.820 -0.518 0.000 2.574 94 A HA 0.720 5.040 4.320 -0.001 0.000 0.297 94 A C -1.172 176.131 177.584 -0.468 0.000 1.062 94 A CA -0.983 50.719 52.037 -0.559 0.000 0.686 94 A CB 1.435 19.991 19.000 -0.740 0.000 1.285 94 A HN 0.118 nan 8.150 nan 0.000 0.403 95 R N 0.864 121.166 120.500 -0.329 0.000 2.514 95 R HA 0.647 4.987 4.340 -0.001 0.000 0.301 95 R C -1.352 174.912 176.300 -0.059 0.000 0.962 95 R CA -0.549 55.483 56.100 -0.112 0.000 0.882 95 R CB 1.643 32.042 30.300 0.164 0.000 1.143 95 R HN 0.648 nan 8.270 nan 0.000 0.452 96 L N 2.866 124.045 121.223 -0.073 0.000 2.305 96 L HA 0.392 4.732 4.340 -0.001 0.000 0.284 96 L C -0.696 176.249 176.870 0.126 0.000 1.013 96 L CA -0.512 54.299 54.840 -0.048 0.000 0.819 96 L CB 1.439 43.250 42.059 -0.415 0.000 1.227 96 L HN 0.459 nan 8.230 nan 0.000 0.417 97 W N 3.923 125.331 121.300 0.181 0.000 2.294 97 W HA 0.514 5.173 4.660 -0.000 0.000 0.314 97 W C -0.019 176.700 176.519 0.334 0.000 1.044 97 W CA -0.901 56.593 57.345 0.248 0.000 1.284 97 W CB 1.787 31.402 29.460 0.257 0.000 1.231 97 W HN 0.525 nan 8.180 nan 0.000 0.419 98 A N 4.809 127.865 122.820 0.393 0.000 2.498 98 A HA 0.243 4.562 4.320 -0.001 0.000 0.239 98 A C 0.199 177.925 177.584 0.236 0.000 1.068 98 A CA 0.400 52.627 52.037 0.318 0.000 0.766 98 A CB 0.686 19.882 19.000 0.327 0.000 1.003 98 A HN 0.801 nan 8.150 nan 0.000 0.497 99 L N 0.468 121.727 121.223 0.060 0.000 2.966 99 L HA 0.215 4.555 4.340 -0.001 0.000 0.262 99 L C 0.569 177.472 176.870 0.056 0.000 1.165 99 L CA 0.301 55.183 54.840 0.069 0.000 0.978 99 L CB 0.109 42.172 42.059 0.006 0.000 1.337 99 L HN 0.775 nan 8.230 nan 0.000 0.563 100 Q N -0.941 118.915 119.800 0.094 0.000 2.451 100 Q HA 0.205 4.545 4.340 -0.001 0.000 0.281 100 Q C -0.399 175.733 176.000 0.221 0.000 1.099 100 Q CA -0.726 55.178 55.803 0.168 0.000 0.806 100 Q CB 2.414 31.291 28.738 0.232 0.000 1.419 100 Q HN -0.080 nan 8.270 nan 0.000 0.427 101 D N 0.878 121.364 120.400 0.143 0.000 2.104 101 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 101 D C 1.730 178.068 176.300 0.064 0.000 0.994 101 D CA 1.822 55.878 54.000 0.094 0.000 0.830 101 D CB -0.205 40.627 40.800 0.053 0.000 0.959 101 D HN 0.798 nan 8.370 nan 0.000 0.452 102 G N -0.666 108.126 108.800 -0.012 0.000 2.479 102 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.220 102 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.220 102 G C 0.189 174.927 174.900 -0.269 0.000 1.115 102 G CA 0.349 45.322 45.100 -0.212 0.000 0.757 102 G HN 0.150 nan 8.290 nan 0.000 0.560 103 F N 0.456 120.465 119.950 0.098 0.000 2.397 103 F HA 0.665 5.192 4.527 -0.001 0.000 0.331 103 F C 0.566 176.510 175.800 0.240 0.000 1.090 103 F CA -0.919 57.212 58.000 0.218 0.000 1.065 103 F CB 1.747 40.800 39.000 0.088 0.000 1.184 103 F HN 0.091 nan 8.300 nan 0.000 0.499 104 A N 2.496 125.641 122.820 0.541 0.000 2.311 104 A HA 0.497 4.817 4.320 -0.001 0.000 0.334 104 A C -0.459 177.380 177.584 0.425 0.000 1.139 104 A CA -0.909 51.327 52.037 0.332 0.000 0.830 104 A CB 0.481 19.574 19.000 0.154 0.000 1.234 104 A HN 0.886 nan 8.150 nan 0.000 0.483 105 N N -0.743 118.032 118.700 0.125 0.000 2.453 105 N HA 0.381 5.121 4.740 -0.001 0.000 0.253 105 N C -0.887 174.631 175.510 0.013 0.000 1.252 105 N CA -0.031 52.995 53.050 -0.039 0.000 0.917 105 N CB 0.633 38.851 38.487 -0.449 0.000 1.117 105 N HN 0.497 nan 8.380 nan 0.000 0.442 106 L N 0.890 122.064 121.223 -0.082 0.000 2.381 106 L HA 0.309 4.649 4.340 -0.001 0.000 0.274 106 L C -0.919 175.803 176.870 -0.248 0.000 0.988 106 L CA -0.445 54.314 54.840 -0.135 0.000 0.824 106 L CB 1.643 43.619 42.059 -0.138 0.000 1.263 106 L HN 0.455 nan 8.230 nan 0.000 0.410 107 E N 3.901 123.957 120.200 -0.241 0.000 2.167 107 E HA 0.250 4.600 4.350 -0.001 0.000 0.284 107 E C -1.121 175.261 176.600 -0.364 0.000 1.016 107 E CA -0.394 55.854 56.400 -0.253 0.000 0.817 107 E CB 1.150 30.758 29.700 -0.154 0.000 1.080 107 E HN 0.599 nan 8.360 nan 0.000 0.397 108 C N 4.092 123.084 119.300 -0.514 0.000 2.225 108 C HA 0.205 4.665 4.460 -0.001 0.000 0.328 108 C C 1.637 176.368 174.990 -0.431 0.000 1.187 108 C CA -0.522 58.109 59.018 -0.645 0.000 1.665 108 C CB -0.587 26.445 27.740 -1.179 0.000 2.253 108 C HN 0.613 nan 8.230 nan 0.000 0.497 109 V N 2.045 122.051 119.914 0.153 0.000 3.151 109 V HA 0.085 4.205 4.120 -0.001 0.000 0.241 109 V C 1.209 177.628 176.094 0.543 0.000 1.173 109 V CA 0.592 63.069 62.300 0.296 0.000 1.154 109 V CB -0.473 31.462 31.823 0.187 0.000 0.898 109 V HN 0.772 nan 8.190 nan 0.000 0.473 110 N N 1.080 120.102 118.700 0.538 0.000 2.424 110 N HA 0.047 4.787 4.740 -0.001 0.000 0.257 110 N C 0.441 176.205 175.510 0.423 0.000 1.250 110 N CA 0.094 53.298 53.050 0.256 0.000 0.946 110 N CB 1.298 39.674 38.487 -0.185 0.000 1.175 110 N HN 0.091 nan 8.380 nan 0.000 0.477 111 D N -0.284 120.215 120.400 0.167 0.000 2.312 111 D HA -0.022 4.617 4.640 -0.001 0.000 0.211 111 D C -0.167 176.256 176.300 0.205 0.000 0.964 111 D CA 1.079 55.163 54.000 0.140 0.000 0.877 111 D CB 0.172 41.003 40.800 0.053 0.000 0.924 111 D HN 0.424 nan 8.370 nan 0.000 0.515 112 N N -0.512 118.210 118.700 0.037 0.000 2.308 112 N HA 0.092 4.832 4.740 -0.001 0.000 0.283 112 N C -1.969 173.375 175.510 -0.277 0.000 1.105 112 N CA -0.290 52.780 53.050 0.033 0.000 0.840 112 N CB 1.348 39.812 38.487 -0.037 0.000 1.633 112 N HN -0.228 nan 8.380 nan 0.000 0.476 113 Y N 1.004 121.395 120.300 0.151 0.000 2.331 113 Y HA 0.366 4.915 4.550 -0.000 0.000 0.326 113 Y C -0.875 175.006 175.900 -0.031 0.000 1.020 113 Y CA -0.737 57.392 58.100 0.049 0.000 1.136 113 Y CB 1.254 39.757 38.460 0.072 0.000 1.157 113 Y HN 0.402 nan 8.280 nan 0.000 0.444 114 W N 3.961 125.267 121.300 0.010 0.000 2.365 114 W HA 0.608 5.268 4.660 -0.001 0.000 0.316 114 W C -1.127 175.210 176.519 -0.304 0.000 1.164 114 W CA -0.408 56.920 57.345 -0.028 0.000 1.204 114 W CB 0.847 30.265 29.460 -0.070 0.000 1.213 114 W HN 0.262 nan 8.180 nan 0.000 0.539 115 F N 2.131 122.015 119.950 -0.109 0.000 2.532 115 F HA 0.844 5.371 4.527 -0.000 0.000 0.321 115 F C 0.747 176.295 175.800 -0.419 0.000 1.089 115 F CA -1.037 56.714 58.000 -0.415 0.000 0.926 115 F CB 1.770 40.209 39.000 -0.935 0.000 1.168 115 F HN 0.464 nan 8.300 nan 0.000 0.459 116 G N 1.921 110.238 108.800 -0.805 0.000 2.341 116 G HA2 0.153 4.112 3.960 -0.001 0.000 0.293 116 G HA3 0.153 4.112 3.960 -0.001 0.000 0.293 116 G C -0.317 174.282 174.900 -0.503 0.000 1.298 116 G CA -1.055 43.711 45.100 -0.557 0.000 0.868 116 G HN 0.495 nan 8.290 nan 0.000 0.540 117 R N -0.552 119.939 120.500 -0.015 0.000 2.240 117 R HA 0.098 4.438 4.340 -0.001 0.000 0.203 117 R C 0.260 176.598 176.300 0.062 0.000 1.011 117 R CA 0.191 56.368 56.100 0.129 0.000 1.007 117 R CB 0.078 30.482 30.300 0.174 0.000 0.911 117 R HN 0.472 nan 8.270 nan 0.000 0.468 118 D N 1.546 121.942 120.400 -0.007 0.000 2.458 118 D HA -0.037 4.603 4.640 -0.001 0.000 0.243 118 D C 0.807 177.078 176.300 -0.048 0.000 1.146 118 D CA 0.294 54.274 54.000 -0.034 0.000 0.877 118 D CB 0.925 41.672 40.800 -0.088 0.000 1.176 118 D HN -0.191 nan 8.370 nan 0.000 0.461 119 K N 1.738 122.120 120.400 -0.030 0.000 2.281 119 K HA -0.107 4.213 4.320 -0.001 0.000 0.203 119 K C 1.665 178.232 176.600 -0.054 0.000 1.046 119 K CA 0.839 57.108 56.287 -0.030 0.000 0.938 119 K CB -0.314 32.175 32.500 -0.018 0.000 0.737 119 K HN 0.496 nan 8.250 nan 0.000 0.458 120 S N -0.114 115.538 115.700 -0.080 0.000 2.527 120 S HA -0.014 4.456 4.470 -0.001 0.000 0.222 120 S C 1.140 175.681 174.600 -0.098 0.000 0.985 120 S CA -0.337 57.805 58.200 -0.096 0.000 0.921 120 S CB -0.487 62.634 63.200 -0.131 0.000 0.772 120 S HN 0.142 nan 8.310 nan 0.000 0.529 121 C N 3.088 122.329 119.300 -0.099 0.000 2.634 121 C HA 0.255 4.715 4.460 -0.001 0.000 0.418 121 C C 1.845 176.810 174.990 -0.042 0.000 1.373 121 C CA -0.272 58.712 59.018 -0.058 0.000 1.756 121 C CB -0.029 27.651 27.740 -0.100 0.000 2.589 121 C HN 0.568 nan 8.230 nan 0.000 0.602 122 E N 0.634 120.840 120.200 0.010 0.000 2.118 122 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 122 E C 0.111 176.689 176.600 -0.037 0.000 0.992 122 E CA 1.274 57.687 56.400 0.022 0.000 0.804 122 E CB -0.017 29.757 29.700 0.124 0.000 0.741 122 E HN 0.783 nan 8.360 nan 0.000 0.458 123 Y N 0.161 120.260 120.300 -0.334 0.000 2.478 123 Y HA 0.291 4.840 4.550 -0.001 0.000 0.329 123 Y C -0.951 174.780 175.900 -0.282 0.000 0.967 123 Y CA -1.171 56.716 58.100 -0.354 0.000 1.255 123 Y CB 0.733 38.727 38.460 -0.776 0.000 1.103 123 Y HN -0.033 nan 8.280 nan 0.000 0.497 124 C N 6.684 125.883 119.300 -0.169 0.000 2.350 124 C HA 0.333 4.792 4.460 -0.001 0.000 0.348 124 C C 1.112 176.163 174.990 0.101 0.000 1.260 124 C CA -0.529 58.428 59.018 -0.101 0.000 1.966 124 C CB -0.537 27.166 27.740 -0.062 0.000 2.380 124 C HN 1.030 nan 8.230 nan 0.000 0.535 125 F N 2.051 122.143 119.950 0.236 0.000 2.780 125 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 125 F C 2.183 178.148 175.800 0.275 0.000 1.146 125 F CA 0.087 58.259 58.000 0.286 0.000 1.428 125 F CB 0.073 39.299 39.000 0.378 0.000 1.115 125 F HN 0.702 nan 8.300 nan 0.000 0.583 126 D N 0.820 121.430 120.400 0.349 0.000 2.411 126 D HA -0.183 4.457 4.640 -0.001 0.000 0.226 126 D C 0.200 176.546 176.300 0.077 0.000 0.988 126 D CA 0.412 54.555 54.000 0.238 0.000 0.938 126 D CB -0.630 40.257 40.800 0.146 0.000 0.883 126 D HN 0.302 nan 8.370 nan 0.000 0.525 127 E N 1.379 121.610 120.200 0.052 0.000 2.502 127 E HA -0.044 4.306 4.350 -0.001 0.000 0.261 127 E C -1.276 175.269 176.600 -0.092 0.000 0.974 127 E CA -0.959 55.423 56.400 -0.030 0.000 0.936 127 E CB 1.022 30.696 29.700 -0.044 0.000 0.926 127 E HN 0.173 nan 8.360 nan 0.000 0.459 128 P HA -0.184 nan 4.420 nan 0.000 0.218 128 P C 1.378 178.602 177.300 -0.127 0.000 1.149 128 P CA 0.870 63.902 63.100 -0.113 0.000 0.817 128 P CB 0.195 31.851 31.700 -0.073 0.000 0.785 129 L N -0.656 120.505 121.223 -0.103 0.000 2.109 129 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 129 L C 2.263 179.058 176.870 -0.126 0.000 1.086 129 L CA 1.521 56.304 54.840 -0.095 0.000 0.760 129 L CB -1.645 40.373 42.059 -0.067 0.000 0.910 129 L HN -0.167 nan 8.230 nan 0.000 0.437 130 L N -0.332 120.794 121.223 -0.162 0.000 2.201 130 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 130 L C 2.370 179.100 176.870 -0.233 0.000 1.105 130 L CA 1.616 56.349 54.840 -0.178 0.000 0.775 130 L CB -0.813 41.123 42.059 -0.204 0.000 0.913 130 L HN 0.278 nan 8.230 nan 0.000 0.440 131 K N -0.250 119.865 120.400 -0.475 0.000 2.211 131 K HA -0.116 4.204 4.320 -0.001 0.000 0.203 131 K C 1.480 177.815 176.600 -0.441 0.000 1.050 131 K CA 1.262 56.998 56.287 -0.917 0.000 0.945 131 K CB 0.003 32.105 32.500 -0.663 0.000 0.732 131 K HN 0.467 nan 8.250 nan 0.000 0.451 132 R N 0.259 120.630 120.500 -0.215 0.000 2.427 132 R HA 0.051 4.391 4.340 -0.001 0.000 0.262 132 R C 0.740 177.015 176.300 -0.042 0.000 0.943 132 R CA 0.500 56.539 56.100 -0.102 0.000 1.081 132 R CB -0.160 30.092 30.300 -0.080 0.000 1.166 132 R HN -0.068 nan 8.270 nan 0.000 0.534 133 T N -0.963 113.582 114.554 -0.016 0.000 3.272 133 T HA 0.029 4.379 4.350 -0.001 0.000 0.250 133 T C 0.499 175.215 174.700 0.026 0.000 1.082 133 T CA 0.283 62.397 62.100 0.024 0.000 0.968 133 T CB -0.334 68.571 68.868 0.063 0.000 1.015 133 T HN 0.542 nan 8.240 nan 0.000 0.563 134 D N 1.330 121.745 120.400 0.025 0.000 3.786 134 D HA -0.407 4.233 4.640 -0.001 0.000 0.217 134 D C 0.997 177.281 176.300 -0.028 0.000 1.718 134 D CA 2.364 56.373 54.000 0.015 0.000 2.037 134 D CB -1.446 39.356 40.800 0.004 0.000 1.255 134 D HN 0.516 nan 8.370 nan 0.000 0.598 135 K N -1.070 119.283 120.400 -0.078 0.000 2.515 135 K HA -0.082 4.238 4.320 -0.001 0.000 0.196 135 K C 1.726 177.941 176.600 -0.642 0.000 1.038 135 K CA 0.840 56.979 56.287 -0.247 0.000 0.967 135 K CB -0.327 32.080 32.500 -0.155 0.000 0.780 135 K HN 0.485 nan 8.250 nan 0.000 0.483 136 Y N 1.172 121.204 120.300 -0.448 0.000 2.165 136 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 136 Y C 1.591 177.343 175.900 -0.246 0.000 1.155 136 Y CA 1.605 59.495 58.100 -0.349 0.000 1.164 136 Y CB 0.163 38.602 38.460 -0.036 0.000 0.978 136 Y HN -0.038 nan 8.280 nan 0.000 0.513 137 R N -0.438 119.995 120.500 -0.112 0.000 2.280 137 R HA -0.067 4.273 4.340 -0.001 0.000 0.207 137 R C 1.986 178.223 176.300 -0.106 0.000 1.043 137 R CA 1.373 57.430 56.100 -0.072 0.000 1.006 137 R CB -0.703 29.624 30.300 0.045 0.000 0.885 137 R HN 0.550 nan 8.270 nan 0.000 0.467 138 T N -2.829 111.597 114.554 -0.214 0.000 3.067 138 T HA 0.010 4.359 4.350 -0.001 0.000 0.257 138 T C 0.827 175.598 174.700 0.119 0.000 1.105 138 T CA 0.051 62.106 62.100 -0.074 0.000 1.104 138 T CB -0.162 68.658 68.868 -0.081 0.000 0.925 138 T HN 0.116 nan 8.240 nan 0.000 0.498 139 Y N 2.126 122.512 120.300 0.142 0.000 2.346 139 Y HA 0.449 4.999 4.550 -0.001 0.000 0.330 139 Y C 1.144 177.251 175.900 0.346 0.000 1.178 139 Y CA -1.330 56.972 58.100 0.338 0.000 1.331 139 Y CB 0.759 39.340 38.460 0.203 0.000 1.253 139 Y HN 0.049 nan 8.280 nan 0.000 0.529 140 S N 2.148 118.296 115.700 0.748 0.000 2.655 140 S HA 0.101 4.571 4.470 -0.001 0.000 0.265 140 S C 1.088 175.871 174.600 0.305 0.000 1.240 140 S CA -0.937 57.480 58.200 0.362 0.000 0.986 140 S CB 0.960 64.276 63.200 0.193 0.000 0.985 140 S HN 0.572 nan 8.310 nan 0.000 0.562 141 K N 1.281 121.778 120.400 0.161 0.000 2.001 141 K HA 0.056 4.376 4.320 -0.001 0.000 0.208 141 K C 0.057 176.689 176.600 0.052 0.000 1.048 141 K CA 1.322 57.659 56.287 0.084 0.000 0.932 141 K CB -0.173 32.343 32.500 0.026 0.000 0.715 141 K HN 0.420 nan 8.250 nan 0.000 0.437 142 K N 0.863 121.296 120.400 0.055 0.000 2.423 142 K HA 0.110 4.430 4.320 -0.001 0.000 0.234 142 K C 0.317 177.104 176.600 0.312 0.000 1.051 142 K CA -0.115 56.220 56.287 0.079 0.000 1.021 142 K CB 1.028 33.404 32.500 -0.207 0.000 1.474 142 K HN 0.126 nan 8.250 nan 0.000 0.474 143 H N 2.205 121.461 119.070 0.310 0.000 2.307 143 H HA -0.009 4.547 4.556 -0.001 0.000 0.303 143 H C -0.007 175.677 175.328 0.594 0.000 1.073 143 H CA 1.737 58.057 56.048 0.454 0.000 1.338 143 H CB 0.332 30.446 29.762 0.587 0.000 1.389 143 H HN 0.474 nan 8.280 nan 0.000 0.503 144 F N -1.163 119.156 119.950 0.615 0.000 2.713 144 F HA 0.469 4.995 4.527 -0.000 0.000 0.311 144 F C -1.685 174.360 175.800 0.410 0.000 1.141 144 F CA -1.500 56.773 58.000 0.456 0.000 0.939 144 F CB 1.171 40.339 39.000 0.280 0.000 1.325 144 F HN 0.005 nan 8.300 nan 0.000 0.453 145 R N 2.144 122.807 120.500 0.272 0.000 2.686 145 R HA 0.844 5.184 4.340 -0.001 0.000 0.286 145 R C -2.033 174.455 176.300 0.313 0.000 0.969 145 R CA -0.830 55.286 56.100 0.027 0.000 0.898 145 R CB 2.209 31.991 30.300 -0.863 0.000 1.183 145 R HN 0.817 nan 8.270 nan 0.000 0.456 146 I N 3.771 124.579 120.570 0.396 0.000 2.412 146 I HA 0.538 4.708 4.170 -0.001 0.000 0.296 146 I C -0.731 175.721 176.117 0.559 0.000 0.987 146 I CA -0.875 60.653 61.300 0.381 0.000 1.180 146 I CB 1.286 39.484 38.000 0.331 0.000 1.340 146 I HN 0.721 nan 8.210 nan 0.000 0.455 147 F N 3.678 123.819 119.950 0.318 0.000 2.668 147 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 147 F C -0.948 174.956 175.800 0.173 0.000 1.117 147 F CA -1.200 56.967 58.000 0.279 0.000 0.951 147 F CB 1.311 40.362 39.000 0.085 0.000 1.323 147 F HN 0.276 nan 8.300 nan 0.000 0.451 148 R N 1.789 122.292 120.500 0.006 0.000 2.346 148 R HA 0.532 4.872 4.340 -0.001 0.000 0.311 148 R C -1.369 174.970 176.300 0.064 0.000 0.983 148 R CA -0.300 55.595 56.100 -0.341 0.000 0.880 148 R CB 1.536 31.168 30.300 -1.113 0.000 1.100 148 R HN 0.947 nan 8.270 nan 0.000 0.453 149 E N 3.308 123.581 120.200 0.121 0.000 2.256 149 E HA 0.160 4.509 4.350 -0.001 0.000 0.268 149 E C -1.487 175.121 176.600 0.014 0.000 0.877 149 E CA -0.848 55.659 56.400 0.177 0.000 0.757 149 E CB 2.249 32.138 29.700 0.315 0.000 1.183 149 E HN 0.419 nan 8.360 nan 0.000 0.418 150 V N 4.697 124.529 119.914 -0.137 0.000 2.397 150 V HA 0.371 4.491 4.120 -0.001 0.000 0.262 150 V C 0.271 176.229 176.094 -0.227 0.000 1.047 150 V CA 0.338 62.360 62.300 -0.464 0.000 1.003 150 V CB 0.013 31.502 31.823 -0.556 0.000 1.037 150 V HN 0.697 nan 8.190 nan 0.000 0.480 151 G N 7.854 116.539 108.800 -0.192 0.000 2.406 151 G HA2 0.346 4.305 3.960 -0.001 0.000 0.251 151 G HA3 0.346 4.305 3.960 -0.001 0.000 0.251 151 G C -1.736 173.090 174.900 -0.124 0.000 1.271 151 G CA -0.991 44.054 45.100 -0.091 0.000 0.859 151 G HN 0.726 nan 8.290 nan 0.000 0.540 152 P HA 0.087 nan 4.420 nan 0.000 0.290 152 P C -0.117 177.150 177.300 -0.055 0.000 1.584 152 P CA 0.362 63.421 63.100 -0.067 0.000 0.813 152 P CB -0.120 31.556 31.700 -0.040 0.000 1.775 153 K N -0.327 120.031 120.400 -0.069 0.000 2.533 153 K HA 0.185 4.505 4.320 -0.001 0.000 0.202 153 K C 0.326 176.898 176.600 -0.048 0.000 1.096 153 K CA -0.375 55.887 56.287 -0.043 0.000 1.056 153 K CB -0.121 32.363 32.500 -0.027 0.000 0.890 153 K HN -0.229 nan 8.250 nan 0.000 0.552 154 N N 0.626 119.274 118.700 -0.086 0.000 2.741 154 N HA -0.157 4.582 4.740 -0.001 0.000 0.251 154 N C -0.972 174.499 175.510 -0.066 0.000 1.112 154 N CA 1.420 54.422 53.050 -0.080 0.000 0.750 154 N CB -1.610 36.873 38.487 -0.008 0.000 1.119 154 N HN 0.486 nan 8.380 nan 0.000 0.561 155 S N -0.816 114.808 115.700 -0.127 0.000 2.549 155 S HA 0.693 5.162 4.470 -0.001 0.000 0.297 155 S C -0.576 173.903 174.600 -0.202 0.000 1.115 155 S CA -0.726 57.445 58.200 -0.048 0.000 1.059 155 S CB 1.680 64.872 63.200 -0.013 0.000 1.046 155 S HN 0.153 nan 8.310 nan 0.000 0.506 156 Y N 0.989 121.265 120.300 -0.040 0.000 2.328 156 Y HA 0.559 5.108 4.550 -0.001 0.000 0.337 156 Y C -0.167 175.674 175.900 -0.099 0.000 0.966 156 Y CA -0.949 57.104 58.100 -0.079 0.000 1.136 156 Y CB 0.956 39.341 38.460 -0.124 0.000 1.170 156 Y HN 0.563 nan 8.280 nan 0.000 0.470 157 I N 3.202 123.753 120.570 -0.032 0.000 2.377 157 I HA 0.621 4.790 4.170 -0.001 0.000 0.293 157 I C 0.028 175.924 176.117 -0.369 0.000 0.987 157 I CA -0.879 60.293 61.300 -0.213 0.000 1.185 157 I CB 1.549 39.357 38.000 -0.320 0.000 1.341 157 I HN 0.664 nan 8.210 nan 0.000 0.455 158 A N 6.295 128.901 122.820 -0.357 0.000 2.331 158 A HA 0.690 5.009 4.320 -0.001 0.000 0.283 158 A C -1.264 175.883 177.584 -0.729 0.000 1.142 158 A CA -0.034 51.816 52.037 -0.312 0.000 0.812 158 A CB 0.166 19.230 19.000 0.106 0.000 1.074 158 A HN 0.602 nan 8.150 nan 0.000 0.497 159 Y N 0.666 120.627 120.300 -0.565 0.000 2.499 159 Y HA 0.610 5.160 4.550 -0.001 0.000 0.347 159 Y C -0.030 175.581 175.900 -0.481 0.000 0.987 159 Y CA -0.623 57.108 58.100 -0.614 0.000 1.044 159 Y CB 1.988 39.892 38.460 -0.927 0.000 1.245 159 Y HN 0.692 nan 8.280 nan 0.000 0.461 160 I N 1.629 122.120 120.570 -0.131 0.000 2.562 160 I HA 0.487 4.657 4.170 -0.001 0.000 0.301 160 I C -1.057 175.112 176.117 0.086 0.000 1.003 160 I CA -0.590 60.692 61.300 -0.030 0.000 1.127 160 I CB 1.664 39.568 38.000 -0.160 0.000 1.304 160 I HN 0.757 nan 8.210 nan 0.000 0.446 161 E N 4.940 125.251 120.200 0.185 0.000 2.265 161 E HA 0.178 4.528 4.350 -0.001 0.000 0.262 161 E C -1.705 174.947 176.600 0.088 0.000 0.889 161 E CA -0.716 55.760 56.400 0.126 0.000 0.789 161 E CB 1.158 30.998 29.700 0.233 0.000 1.221 161 E HN 0.497 nan 8.360 nan 0.000 0.414 162 D N 2.102 122.460 120.400 -0.070 0.000 2.308 162 D HA 0.107 4.747 4.640 -0.001 0.000 0.251 162 D C -0.018 176.150 176.300 -0.220 0.000 1.127 162 D CA 0.206 54.179 54.000 -0.044 0.000 0.876 162 D CB 0.627 41.357 40.800 -0.117 0.000 1.176 162 D HN 0.588 nan 8.370 nan 0.000 0.446 163 H N 0.982 120.148 119.070 0.160 0.000 3.233 163 H HA 0.112 4.668 4.556 -0.001 0.000 0.263 163 H C 0.231 175.582 175.328 0.039 0.000 1.168 163 H CA -0.159 55.974 56.048 0.141 0.000 1.159 163 H CB 0.507 30.441 29.762 0.286 0.000 1.593 163 H HN 0.371 nan 8.280 nan 0.000 0.580 164 S N -0.109 115.584 115.700 -0.012 0.000 2.601 164 S HA 0.255 4.725 4.470 -0.001 0.000 0.271 164 S C 1.604 176.144 174.600 -0.100 0.000 1.305 164 S CA -0.043 58.022 58.200 -0.225 0.000 1.022 164 S CB 1.977 64.632 63.200 -0.907 0.000 0.940 164 S HN 0.276 nan 8.310 nan 0.000 0.525 165 G N 1.271 110.045 108.800 -0.043 0.000 2.394 165 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.215 165 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.215 165 G C 1.028 175.941 174.900 0.022 0.000 1.165 165 G CA 0.302 45.406 45.100 0.007 0.000 0.784 165 G HN 0.718 nan 8.290 nan 0.000 0.535 166 N N -0.039 118.696 118.700 0.058 0.000 2.336 166 N HA 0.379 5.118 4.740 -0.001 0.000 0.189 166 N C 0.566 176.185 175.510 0.182 0.000 1.113 166 N CA 0.857 53.995 53.050 0.146 0.000 0.858 166 N CB 0.642 39.262 38.487 0.223 0.000 0.970 166 N HN 0.519 nan 8.380 nan 0.000 0.471 167 G N -0.782 108.036 108.800 0.029 0.000 2.784 167 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.686 167 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.686 167 G C -0.874 173.975 174.900 -0.085 0.000 1.156 167 G CA -0.935 44.048 45.100 -0.194 0.000 0.757 167 G HN 0.003 nan 8.290 nan 0.000 0.642 168 T N 1.677 116.039 114.554 -0.319 0.000 2.792 168 T HA 0.680 5.030 4.350 -0.001 0.000 0.280 168 T C -0.594 173.820 174.700 -0.476 0.000 0.990 168 T CA -0.208 61.775 62.100 -0.196 0.000 0.960 168 T CB 0.967 69.744 68.868 -0.152 0.000 0.939 168 T HN 0.499 nan 8.240 nan 0.000 0.439 169 F N 1.586 121.464 119.950 -0.120 0.000 2.467 169 F HA 0.559 5.086 4.527 -0.000 0.000 0.336 169 F C -0.090 175.616 175.800 -0.157 0.000 1.123 169 F CA -1.185 56.749 58.000 -0.110 0.000 0.964 169 F CB 1.529 40.485 39.000 -0.073 0.000 1.136 169 F HN 0.181 nan 8.300 nan 0.000 0.447 170 V N 4.119 124.037 119.914 0.006 0.000 2.328 170 V HA 0.252 4.371 4.120 -0.001 0.000 0.278 170 V C -0.174 175.913 176.094 -0.012 0.000 1.021 170 V CA -1.189 61.078 62.300 -0.055 0.000 0.838 170 V CB 0.797 32.553 31.823 -0.112 0.000 0.999 170 V HN 0.863 nan 8.190 nan 0.000 0.447 171 N N 4.220 122.908 118.700 -0.021 0.000 2.688 171 N HA -0.230 4.509 4.740 -0.001 0.000 0.258 171 N C 0.951 176.466 175.510 0.009 0.000 1.016 171 N CA 1.131 54.171 53.050 -0.017 0.000 0.747 171 N CB -0.783 37.689 38.487 -0.026 0.000 0.895 171 N HN 1.010 nan 8.380 nan 0.000 0.543 172 T N -1.825 112.745 114.554 0.027 0.000 12.493 172 T HA -0.280 4.070 4.350 -0.001 0.000 0.412 172 T C 0.220 175.029 174.700 0.182 0.000 1.492 172 T CA 1.800 63.922 62.100 0.038 0.000 2.445 172 T CB -0.767 68.100 68.868 -0.002 0.000 2.784 172 T HN 0.632 nan 8.240 nan 0.000 0.755 173 E N 1.994 122.271 120.200 0.127 0.000 2.417 173 E HA 0.318 4.668 4.350 -0.001 0.000 0.261 173 E C -0.063 176.610 176.600 0.122 0.000 1.000 173 E CA -0.301 56.169 56.400 0.118 0.000 0.919 173 E CB 0.543 30.265 29.700 0.036 0.000 0.955 173 E HN 0.353 nan 8.360 nan 0.000 0.455 174 L N 4.493 125.762 121.223 0.077 0.000 2.360 174 L HA -0.012 4.328 4.340 -0.001 0.000 0.276 174 L C 0.644 177.383 176.870 -0.218 0.000 1.121 174 L CA 0.268 54.953 54.840 -0.260 0.000 0.845 174 L CB 1.168 43.077 42.059 -0.251 0.000 1.143 174 L HN 0.445 nan 8.230 nan 0.000 0.452 175 V N 4.458 124.200 119.914 -0.286 0.000 2.283 175 V HA 0.238 4.357 4.120 -0.001 0.000 0.243 175 V C 1.180 177.174 176.094 -0.166 0.000 1.039 175 V CA 1.148 63.336 62.300 -0.187 0.000 1.016 175 V CB -1.494 30.222 31.823 -0.179 0.000 0.650 175 V HN 1.232 nan 8.190 nan 0.000 0.449 176 G N 0.513 109.189 108.800 -0.208 0.000 2.911 176 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.686 176 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.686 176 G C -0.560 174.260 174.900 -0.134 0.000 1.136 176 G CA -0.262 44.745 45.100 -0.154 0.000 0.764 176 G HN 0.541 nan 8.290 nan 0.000 0.626 177 K N 1.050 121.385 120.400 -0.108 0.000 2.440 177 K HA 0.422 4.741 4.320 -0.001 0.000 0.275 177 K C 1.669 178.213 176.600 -0.093 0.000 1.082 177 K CA 2.165 58.401 56.287 -0.085 0.000 1.135 177 K CB -0.284 32.192 32.500 -0.039 0.000 0.864 177 K HN 2.416 nan 8.250 nan 0.000 0.479 178 G N 3.188 111.886 108.800 -0.171 0.000 2.179 178 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 178 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 178 G C -0.268 174.550 174.900 -0.136 0.000 0.977 178 G CA 0.401 45.407 45.100 -0.156 0.000 0.641 178 G HN 0.572 nan 8.290 nan 0.000 0.533 179 K N 0.675 120.996 120.400 -0.133 0.000 2.087 179 K HA 0.611 4.931 4.320 -0.001 0.000 0.255 179 K C 0.717 177.271 176.600 -0.077 0.000 0.988 179 K CA -0.479 55.757 56.287 -0.086 0.000 0.915 179 K CB 1.407 33.863 32.500 -0.073 0.000 1.043 179 K HN 0.676 nan 8.250 nan 0.000 0.457 180 R N 0.431 120.916 120.500 -0.024 0.000 2.888 180 R HA 0.650 4.989 4.340 -0.001 0.000 0.266 180 R C -0.675 175.648 176.300 0.039 0.000 1.020 180 R CA -1.117 54.999 56.100 0.027 0.000 0.963 180 R CB 1.888 32.235 30.300 0.079 0.000 1.197 180 R HN 0.807 nan 8.270 nan 0.000 0.481 181 R N -0.750 119.795 120.500 0.073 0.000 2.664 181 R HA 0.436 4.775 4.340 -0.001 0.000 0.266 181 R C -3.071 173.253 176.300 0.040 0.000 1.046 181 R CA -1.958 54.181 56.100 0.065 0.000 0.885 181 R CB 1.639 31.929 30.300 -0.016 0.000 1.254 181 R HN 0.409 nan 8.270 nan 0.000 0.465 182 P HA -0.035 nan 4.420 nan 0.000 0.266 182 P C -0.926 176.217 177.300 -0.262 0.000 1.195 182 P CA -0.298 62.625 63.100 -0.294 0.000 0.768 182 P CB 0.642 32.207 31.700 -0.225 0.000 0.838 183 L N 4.243 125.247 121.223 -0.365 0.000 2.301 183 L HA 0.355 4.695 4.340 -0.001 0.000 0.278 183 L C -0.010 176.726 176.870 -0.224 0.000 1.022 183 L CA -0.543 54.055 54.840 -0.404 0.000 0.854 183 L CB -0.151 41.461 42.059 -0.745 0.000 1.226 183 L HN 0.186 nan 8.230 nan 0.000 0.429 184 N N 2.229 120.883 118.700 -0.077 0.000 2.379 184 N HA 0.127 4.866 4.740 -0.001 0.000 0.260 184 N C -0.133 175.514 175.510 0.229 0.000 1.254 184 N CA -0.402 52.690 53.050 0.069 0.000 0.958 184 N CB 0.313 38.811 38.487 0.019 0.000 1.208 184 N HN 0.548 nan 8.380 nan 0.000 0.532 185 N N 0.700 119.513 118.700 0.188 0.000 2.441 185 N HA -0.084 4.656 4.740 -0.001 0.000 0.251 185 N C 0.230 175.765 175.510 0.042 0.000 1.242 185 N CA 0.559 53.697 53.050 0.146 0.000 0.898 185 N CB 0.033 38.600 38.487 0.135 0.000 1.100 185 N HN 0.633 nan 8.380 nan 0.000 0.443 186 N N 0.696 119.291 118.700 -0.174 0.000 2.735 186 N HA -0.242 4.498 4.740 -0.001 0.000 0.248 186 N C -1.300 174.093 175.510 -0.196 0.000 1.083 186 N CA 0.180 53.016 53.050 -0.355 0.000 0.703 186 N CB -0.855 37.598 38.487 -0.056 0.000 1.005 186 N HN 0.397 nan 8.380 nan 0.000 0.550 187 S N 0.816 116.450 115.700 -0.111 0.000 2.545 187 S HA 0.183 4.652 4.470 -0.001 0.000 0.275 187 S C -0.065 174.474 174.600 -0.101 0.000 1.299 187 S CA -0.276 57.879 58.200 -0.074 0.000 1.048 187 S CB 1.517 64.680 63.200 -0.061 0.000 0.938 187 S HN 0.195 nan 8.310 nan 0.000 0.496 188 E N 2.092 122.238 120.200 -0.089 0.000 2.134 188 E HA 0.310 4.659 4.350 -0.001 0.000 0.278 188 E C -0.762 175.785 176.600 -0.088 0.000 0.959 188 E CA -0.241 56.111 56.400 -0.079 0.000 0.783 188 E CB 0.950 30.608 29.700 -0.069 0.000 1.095 188 E HN 0.491 nan 8.360 nan 0.000 0.399 189 I N 2.840 123.352 120.570 -0.097 0.000 2.315 189 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 189 I C 0.031 176.039 176.117 -0.182 0.000 1.006 189 I CA -0.379 60.818 61.300 -0.171 0.000 1.265 189 I CB 1.312 39.172 38.000 -0.234 0.000 1.387 189 I HN 0.441 nan 8.210 nan 0.000 0.475 190 A N 7.762 130.516 122.820 -0.108 0.000 2.355 190 A HA 0.877 5.196 4.320 -0.001 0.000 0.324 190 A C -0.813 176.809 177.584 0.062 0.000 1.117 190 A CA -0.580 51.420 52.037 -0.063 0.000 0.785 190 A CB 1.162 20.137 19.000 -0.042 0.000 1.254 190 A HN 0.676 nan 8.150 nan 0.000 0.453 191 L N 1.586 122.823 121.223 0.024 0.000 2.346 191 L HA 0.452 4.792 4.340 -0.001 0.000 0.276 191 L C 1.081 178.181 176.870 0.384 0.000 1.006 191 L CA -0.409 54.532 54.840 0.169 0.000 0.817 191 L CB 1.651 43.589 42.059 -0.202 0.000 1.272 191 L HN 1.024 nan 8.230 nan 0.000 0.421 192 S N 1.147 117.202 115.700 0.592 0.000 1.980 192 S HA -0.250 4.220 4.470 -0.001 0.000 0.219 192 S C 0.139 174.950 174.600 0.351 0.000 1.055 192 S CA 1.533 60.033 58.200 0.499 0.000 1.668 192 S CB -0.944 62.480 63.200 0.374 0.000 2.236 192 S HN 0.532 nan 8.310 nan 0.000 0.569 193 L N 0.491 121.769 121.223 0.091 0.000 2.342 193 L HA 0.509 4.849 4.340 -0.001 0.000 0.271 193 L C 1.354 177.737 176.870 -0.812 0.000 1.008 193 L CA 0.250 54.937 54.840 -0.255 0.000 0.818 193 L CB 1.729 43.706 42.059 -0.137 0.000 1.296 193 L HN 0.214 nan 8.230 nan 0.000 0.427 194 S N 1.393 116.398 115.700 -1.158 0.000 2.370 194 S HA -0.107 4.363 4.470 -0.001 0.000 0.226 194 S C 1.786 176.085 174.600 -0.500 0.000 1.033 194 S CA 1.272 58.777 58.200 -1.158 0.000 1.011 194 S CB 0.023 62.824 63.200 -0.666 0.000 0.852 194 S HN 0.575 nan 8.310 nan 0.000 0.457 195 R N 1.555 121.863 120.500 -0.321 0.000 2.275 195 R HA 0.152 4.491 4.340 -0.001 0.000 0.199 195 R C 0.775 176.989 176.300 -0.142 0.000 0.989 195 R CA 0.078 56.070 56.100 -0.181 0.000 1.016 195 R CB -0.889 29.335 30.300 -0.126 0.000 0.918 195 R HN 0.551 nan 8.270 nan 0.000 0.473 196 N N 2.283 120.892 118.700 -0.153 0.000 2.819 196 N HA -0.021 4.719 4.740 -0.001 0.000 0.284 196 N C -0.975 174.463 175.510 -0.119 0.000 1.196 196 N CA 0.124 53.120 53.050 -0.090 0.000 1.114 196 N CB 0.228 38.697 38.487 -0.029 0.000 1.437 196 N HN 0.011 nan 8.380 nan 0.000 0.518 197 K N 1.494 121.820 120.400 -0.124 0.000 2.368 197 K HA 0.114 4.434 4.320 -0.001 0.000 0.282 197 K C 0.622 177.069 176.600 -0.255 0.000 1.035 197 K CA -0.452 55.740 56.287 -0.158 0.000 0.973 197 K CB 1.947 34.384 32.500 -0.105 0.000 0.957 197 K HN 0.136 nan 8.250 nan 0.000 0.474 198 V N 2.825 122.485 119.914 -0.423 0.000 2.996 198 V HA 0.202 4.322 4.120 -0.001 0.000 0.235 198 V C -0.178 175.387 176.094 -0.883 0.000 1.205 198 V CA 0.384 62.165 62.300 -0.865 0.000 1.225 198 V CB 0.160 31.133 31.823 -1.417 0.000 0.995 198 V HN 0.565 nan 8.190 nan 0.000 0.484 199 F N -0.699 119.103 119.950 -0.247 0.000 2.577 199 F HA 0.706 5.233 4.527 -0.000 0.000 0.318 199 F C -0.536 175.215 175.800 -0.081 0.000 1.065 199 F CA -1.175 56.748 58.000 -0.127 0.000 0.929 199 F CB 2.109 41.018 39.000 -0.152 0.000 1.237 199 F HN -0.301 nan 8.300 nan 0.000 0.468 200 V N 2.138 122.190 119.914 0.230 0.000 2.459 200 V HA 0.320 4.439 4.120 -0.001 0.000 0.295 200 V C -0.905 175.142 176.094 -0.078 0.000 1.029 200 V CA -0.880 61.411 62.300 -0.015 0.000 0.874 200 V CB 1.651 33.407 31.823 -0.112 0.000 0.985 200 V HN 0.572 nan 8.190 nan 0.000 0.438 201 F N 5.245 124.966 119.950 -0.383 0.000 2.420 201 F HA 0.752 5.278 4.527 -0.001 0.000 0.342 201 F C -0.972 174.516 175.800 -0.521 0.000 1.113 201 F CA -0.878 56.932 58.000 -0.317 0.000 1.059 201 F CB 0.906 39.778 39.000 -0.213 0.000 1.128 201 F HN 0.363 nan 8.300 nan 0.000 0.475 202 F N 4.789 124.281 119.950 -0.763 0.000 2.518 202 F HA 0.216 4.742 4.527 -0.001 0.000 0.323 202 F C -0.088 175.218 175.800 -0.823 0.000 1.129 202 F CA -1.037 56.620 58.000 -0.572 0.000 0.920 202 F CB 1.186 40.032 39.000 -0.258 0.000 1.160 202 F HN 0.389 nan 8.300 nan 0.000 0.440 203 D N 4.178 124.395 120.400 -0.305 0.000 2.348 203 D HA 0.155 4.795 4.640 -0.001 0.000 0.253 203 D C 0.570 176.863 176.300 -0.012 0.000 1.161 203 D CA 0.265 54.202 54.000 -0.106 0.000 0.876 203 D CB 1.210 42.075 40.800 0.108 0.000 1.160 203 D HN 0.605 nan 8.370 nan 0.000 0.459 204 L N 2.499 123.728 121.223 0.010 0.000 2.585 204 L HA 0.049 4.388 4.340 -0.001 0.000 0.226 204 L C 0.845 177.750 176.870 0.059 0.000 1.113 204 L CA 0.347 55.199 54.840 0.020 0.000 0.876 204 L CB 0.270 42.327 42.059 -0.004 0.000 1.072 204 L HN 0.304 nan 8.230 nan 0.000 0.468 205 T N -0.355 114.259 114.554 0.101 0.000 3.400 205 T HA 0.330 4.679 4.350 -0.001 0.000 0.364 205 T C 0.759 175.509 174.700 0.083 0.000 1.636 205 T CA -0.116 62.038 62.100 0.089 0.000 1.211 205 T CB 1.195 70.127 68.868 0.107 0.000 1.180 205 T HN -0.148 nan 8.240 nan 0.000 0.730 206 V N 0.435 120.391 119.914 0.070 0.000 3.264 206 V HA 0.195 4.315 4.120 -0.001 0.000 0.217 206 V C 0.745 176.885 176.094 0.077 0.000 1.236 206 V CA 0.130 62.474 62.300 0.075 0.000 1.287 206 V CB 0.383 32.248 31.823 0.070 0.000 1.241 206 V HN 0.525 nan 8.190 nan 0.000 0.518 207 D N 1.548 121.992 120.400 0.073 0.000 3.058 207 D HA 0.170 4.810 4.640 -0.001 0.000 0.272 207 D C -0.556 175.801 176.300 0.095 0.000 1.350 207 D CA -0.015 54.041 54.000 0.094 0.000 0.863 207 D CB 0.272 41.121 40.800 0.082 0.000 1.064 207 D HN 0.313 nan 8.370 nan 0.000 0.488 208 D N 0.990 121.437 120.400 0.078 0.000 2.401 208 D HA -0.019 4.620 4.640 -0.001 0.000 0.254 208 D C 1.257 177.613 176.300 0.092 0.000 1.192 208 D CA 0.208 54.244 54.000 0.060 0.000 0.885 208 D CB 0.961 41.777 40.800 0.027 0.000 1.147 208 D HN -0.051 nan 8.370 nan 0.000 0.478 209 Q N 2.120 121.992 119.800 0.120 0.000 2.424 209 Q HA -0.005 4.334 4.340 -0.001 0.000 0.204 209 Q C 1.677 177.761 176.000 0.140 0.000 0.933 209 Q CA 0.224 56.168 55.803 0.235 0.000 0.929 209 Q CB 0.109 28.951 28.738 0.173 0.000 1.037 209 Q HN 0.449 nan 8.270 nan 0.000 0.511 210 S N 0.935 116.648 115.700 0.023 0.000 2.419 210 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 210 S C 2.060 176.599 174.600 -0.102 0.000 1.019 210 S CA 1.023 59.209 58.200 -0.024 0.000 0.982 210 S CB -0.232 62.953 63.200 -0.025 0.000 0.789 210 S HN 0.194 nan 8.310 nan 0.000 0.490 211 V N 0.021 119.791 119.914 -0.240 0.000 2.828 211 V HA -0.131 3.989 4.120 -0.001 0.000 0.260 211 V C 0.545 176.349 176.094 -0.484 0.000 1.101 211 V CA 1.124 63.178 62.300 -0.411 0.000 1.123 211 V CB -1.125 30.372 31.823 -0.544 0.000 0.704 211 V HN 0.478 nan 8.190 nan 0.000 0.493 212 Y N 0.166 120.445 120.300 -0.035 0.000 2.496 212 Y HA 0.530 5.080 4.550 -0.001 0.000 0.331 212 Y C -1.974 173.812 175.900 -0.189 0.000 1.140 212 Y CA -3.236 54.778 58.100 -0.143 0.000 1.166 212 Y CB 0.563 38.884 38.460 -0.232 0.000 1.249 212 Y HN -0.079 nan 8.280 nan 0.000 0.479 213 P HA 0.029 nan 4.420 nan 0.000 0.271 213 P C 0.113 177.296 177.300 -0.194 0.000 1.218 213 P CA -0.253 62.753 63.100 -0.157 0.000 0.780 213 P CB 1.423 32.999 31.700 -0.207 0.000 0.901 214 K N 2.432 122.758 120.400 -0.122 0.000 2.074 214 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 214 K C 1.951 178.460 176.600 -0.151 0.000 1.048 214 K CA 1.852 58.077 56.287 -0.103 0.000 0.926 214 K CB -0.654 31.813 32.500 -0.056 0.000 0.713 214 K HN 0.493 nan 8.250 nan 0.000 0.444 215 A N 1.295 124.011 122.820 -0.174 0.000 1.948 215 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 215 A C 2.103 179.436 177.584 -0.418 0.000 1.177 215 A CA 1.651 53.586 52.037 -0.170 0.000 0.636 215 A CB -0.575 18.410 19.000 -0.025 0.000 0.815 215 A HN 0.453 nan 8.150 nan 0.000 0.449 216 L N -1.348 119.404 121.223 -0.785 0.000 2.068 216 L HA -0.062 4.278 4.340 -0.001 0.000 0.204 216 L C 2.686 179.392 176.870 -0.273 0.000 1.076 216 L CA 1.265 55.595 54.840 -0.851 0.000 0.753 216 L CB -0.213 41.237 42.059 -1.015 0.000 0.910 216 L HN 0.289 nan 8.230 nan 0.000 0.439 217 R N -0.186 120.181 120.500 -0.222 0.000 2.152 217 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 217 R C 1.702 177.954 176.300 -0.080 0.000 1.117 217 R CA 1.336 57.376 56.100 -0.100 0.000 0.981 217 R CB -0.297 29.970 30.300 -0.056 0.000 0.870 217 R HN 0.411 nan 8.270 nan 0.000 0.451 218 D N 0.341 120.682 120.400 -0.099 0.000 2.178 218 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 218 D C 1.203 177.434 176.300 -0.116 0.000 0.974 218 D CA 1.259 55.211 54.000 -0.080 0.000 0.841 218 D CB 0.149 40.914 40.800 -0.058 0.000 0.953 218 D HN 0.410 nan 8.370 nan 0.000 0.478 219 E N -1.642 118.449 120.200 -0.183 0.000 2.413 219 E HA 0.072 4.422 4.350 -0.001 0.000 0.203 219 E C -0.213 176.026 176.600 -0.602 0.000 0.957 219 E CA 0.047 56.196 56.400 -0.419 0.000 0.950 219 E CB 0.836 30.189 29.700 -0.578 0.000 0.957 219 E HN 0.256 nan 8.360 nan 0.000 0.497 220 Y N 0.199 120.478 120.300 -0.035 0.000 2.442 220 Y HA 0.423 4.972 4.550 -0.001 0.000 0.344 220 Y C -0.304 175.570 175.900 -0.043 0.000 0.976 220 Y CA -0.923 57.161 58.100 -0.027 0.000 1.040 220 Y CB 1.677 40.099 38.460 -0.063 0.000 1.228 220 Y HN -0.173 nan 8.280 nan 0.000 0.451 221 I N 4.652 125.336 120.570 0.190 0.000 2.304 221 I HA 0.223 4.393 4.170 -0.001 0.000 0.291 221 I C -0.373 175.831 176.117 0.145 0.000 1.018 221 I CA -0.384 60.994 61.300 0.131 0.000 1.260 221 I CB 0.600 38.675 38.000 0.126 0.000 1.390 221 I HN 0.450 nan 8.210 nan 0.000 0.475 222 M N 4.688 124.300 119.600 0.020 0.000 2.211 222 M HA 0.231 4.710 4.480 -0.001 0.000 0.356 222 M C 0.326 176.684 176.300 0.097 0.000 1.216 222 M CA 0.593 55.866 55.300 -0.045 0.000 1.134 222 M CB 1.235 33.635 32.600 -0.334 0.000 1.564 222 M HN 0.623 nan 8.290 nan 0.000 0.463 223 S N 2.058 117.834 115.700 0.126 0.000 3.362 223 S HA 0.493 4.963 4.470 -0.001 0.000 0.235 223 S C -0.282 174.394 174.600 0.127 0.000 1.026 223 S CA -0.563 57.744 58.200 0.178 0.000 1.257 223 S CB 0.869 64.269 63.200 0.334 0.000 1.187 223 S HN 0.536 nan 8.310 nan 0.000 0.660 224 K N 2.328 122.802 120.400 0.123 0.000 2.258 224 K HA 0.283 4.603 4.320 -0.001 0.000 0.264 224 K C -0.038 176.606 176.600 0.073 0.000 1.007 224 K CA 0.094 56.438 56.287 0.094 0.000 0.941 224 K CB 0.007 32.559 32.500 0.087 0.000 0.966 224 K HN 0.553 nan 8.250 nan 0.000 0.480 225 T N 1.809 116.407 114.554 0.072 0.000 2.868 225 T HA 0.292 4.642 4.350 -0.001 0.000 0.292 225 T C 1.158 175.885 174.700 0.045 0.000 1.028 225 T CA -0.357 61.780 62.100 0.061 0.000 1.059 225 T CB 0.330 69.239 68.868 0.068 0.000 0.991 225 T HN 0.441 nan 8.240 nan 0.000 0.531 226 L N 0.423 121.667 121.223 0.035 0.000 3.429 226 L HA 0.434 4.774 4.340 -0.001 0.000 0.311 226 L C 1.141 178.024 176.870 0.023 0.000 1.274 226 L CA -0.644 54.211 54.840 0.025 0.000 1.037 226 L CB -0.423 41.645 42.059 0.014 0.000 1.433 226 L HN 0.980 nan 8.230 nan 0.000 0.614 234 V N 5.454 125.390 119.914 0.037 0.000 2.304 234 V HA 0.511 4.630 4.120 -0.001 0.000 0.278 234 V C -0.858 175.253 176.094 0.028 0.000 1.018 234 V CA -0.278 62.041 62.300 0.031 0.000 0.814 234 V CB 1.046 32.880 31.823 0.017 0.000 1.021 234 V HN 0.577 nan 8.190 nan 0.000 0.440 235 K N 4.706 125.126 120.400 0.033 0.000 2.098 235 K HA 0.520 4.839 4.320 -0.001 0.000 0.258 235 K C -0.598 175.989 176.600 -0.021 0.000 0.973 235 K CA -0.781 55.522 56.287 0.026 0.000 0.898 235 K CB 1.910 34.441 32.500 0.052 0.000 1.057 235 K HN 0.626 nan 8.250 nan 0.000 0.447 236 L N 1.559 122.768 121.223 -0.023 0.000 2.418 236 L HA 0.517 4.857 4.340 -0.001 0.000 0.265 236 L C -0.818 175.998 176.870 -0.091 0.000 1.143 236 L CA 0.522 55.311 54.840 -0.085 0.000 0.809 236 L CB 1.046 43.068 42.059 -0.063 0.000 1.124 236 L HN 0.783 nan 8.230 nan 0.000 0.456 237 A N 3.171 125.873 122.820 -0.197 0.000 2.609 237 A HA 0.759 5.078 4.320 -0.001 0.000 0.291 237 A C -1.747 175.711 177.584 -0.211 0.000 1.096 237 A CA -0.492 51.492 52.037 -0.089 0.000 0.684 237 A CB 0.819 19.745 19.000 -0.123 0.000 1.282 237 A HN 0.513 nan 8.150 nan 0.000 0.412 238 F N 0.972 120.985 119.950 0.104 0.000 2.493 238 F HA 0.367 4.894 4.527 -0.000 0.000 0.329 238 F C 0.523 176.441 175.800 0.197 0.000 1.126 238 F CA -0.246 57.829 58.000 0.124 0.000 0.937 238 F CB 2.047 41.084 39.000 0.062 0.000 1.146 238 F HN 0.593 nan 8.300 nan 0.000 0.442 239 E N 3.271 123.669 120.200 0.331 0.000 2.493 239 E HA -0.009 4.340 4.350 -0.001 0.000 0.255 239 E C 1.027 177.673 176.600 0.077 0.000 0.999 239 E CA 0.064 56.544 56.400 0.133 0.000 0.934 239 E CB 0.858 30.616 29.700 0.098 0.000 0.940 239 E HN 0.643 nan 8.360 nan 0.000 0.473 240 R N 2.960 123.436 120.500 -0.041 0.000 2.091 240 R HA -0.209 4.131 4.340 -0.001 0.000 0.238 240 R C 1.441 177.734 176.300 -0.013 0.000 1.136 240 R CA 1.847 57.934 56.100 -0.021 0.000 0.959 240 R CB 0.176 30.434 30.300 -0.071 0.000 0.856 240 R HN 0.299 nan 8.270 nan 0.000 0.437 241 K N -1.136 119.246 120.400 -0.029 0.000 2.044 241 K HA -0.026 4.293 4.320 -0.001 0.000 0.204 241 K C 2.121 178.726 176.600 0.008 0.000 1.045 241 K CA 1.779 58.056 56.287 -0.016 0.000 0.951 241 K CB -0.386 32.097 32.500 -0.027 0.000 0.738 241 K HN 0.268 nan 8.250 nan 0.000 0.443 242 T N -2.098 112.469 114.554 0.021 0.000 2.942 242 T HA -0.093 4.257 4.350 -0.001 0.000 0.265 242 T C 1.512 176.257 174.700 0.075 0.000 1.062 242 T CA 0.684 62.808 62.100 0.041 0.000 1.139 242 T CB -0.572 68.322 68.868 0.043 0.000 0.883 242 T HN 0.350 nan 8.240 nan 0.000 0.468 243 C N 1.299 120.669 119.300 0.117 0.000 4.507 243 C HA -0.135 4.324 4.460 -0.001 0.000 0.285 243 C C 0.391 175.555 174.990 0.290 0.000 1.335 243 C CA 0.154 59.305 59.018 0.222 0.000 1.953 243 C CB -2.613 25.206 27.740 0.132 0.000 1.262 243 C HN 0.815 nan 8.230 nan 0.000 0.776 244 K N 1.162 121.669 120.400 0.178 0.000 2.379 244 K HA 0.276 4.596 4.320 -0.001 0.000 0.284 244 K C 0.379 176.992 176.600 0.023 0.000 1.044 244 K CA 0.112 56.463 56.287 0.107 0.000 0.974 244 K CB 0.462 33.008 32.500 0.076 0.000 0.962 244 K HN 0.544 nan 8.250 nan 0.000 0.474 245 K N 3.083 123.418 120.400 -0.109 0.000 2.416 245 K HA 0.099 4.418 4.320 -0.001 0.000 0.283 245 K C -0.111 176.359 176.600 -0.216 0.000 1.037 245 K CA -0.464 55.579 56.287 -0.407 0.000 0.995 245 K CB 0.597 32.867 32.500 -0.382 0.000 0.938 245 K HN 0.359 nan 8.250 nan 0.000 0.475 246 V N -1.345 118.428 119.914 -0.235 0.000 3.102 246 V HA 0.836 4.956 4.120 -0.001 0.000 0.312 246 V C -0.719 175.276 176.094 -0.164 0.000 1.135 246 V CA -1.336 60.883 62.300 -0.135 0.000 1.022 246 V CB 1.819 33.602 31.823 -0.067 0.000 1.056 246 V HN 0.765 nan 8.190 nan 0.000 0.436 247 A N 2.302 125.056 122.820 -0.111 0.000 2.305 247 A HA 0.899 5.218 4.320 -0.001 0.000 0.322 247 A C -0.536 176.997 177.584 -0.085 0.000 1.187 247 A CA -0.678 51.306 52.037 -0.088 0.000 0.825 247 A CB 0.559 19.529 19.000 -0.049 0.000 1.164 247 A HN 0.891 nan 8.150 nan 0.000 0.498 248 I N 2.267 122.796 120.570 -0.069 0.000 2.411 248 I HA 0.418 4.587 4.170 -0.001 0.000 0.284 248 I C 0.835 176.976 176.117 0.039 0.000 1.012 248 I CA -0.548 60.734 61.300 -0.030 0.000 1.119 248 I CB 1.518 39.471 38.000 -0.077 0.000 1.261 248 I HN 0.836 nan 8.210 nan 0.000 0.448 249 R N 7.073 127.610 120.500 0.062 0.000 2.248 249 R HA 0.668 5.008 4.340 -0.001 0.000 0.328 249 R C -0.707 175.635 176.300 0.071 0.000 1.067 249 R CA -0.076 56.062 56.100 0.064 0.000 0.924 249 R CB -0.071 30.266 30.300 0.063 0.000 1.013 249 R HN 0.648 nan 8.270 nan 0.000 0.454 250 I N 3.408 123.998 120.570 0.032 0.000 2.392 250 I HA 0.429 4.599 4.170 -0.001 0.000 0.295 250 I C 0.554 176.642 176.117 -0.049 0.000 0.985 250 I CA -0.445 60.803 61.300 -0.088 0.000 1.221 250 I CB 1.658 39.621 38.000 -0.061 0.000 1.366 250 I HN 0.624 nan 8.210 nan 0.000 0.467 251 I N 2.655 123.192 120.570 -0.056 0.000 5.655 251 I HA 0.392 4.561 4.170 -0.001 0.000 0.234 251 I C 0.726 176.864 176.117 0.035 0.000 0.731 251 I CA -0.109 61.212 61.300 0.035 0.000 2.450 251 I CB 0.236 38.295 38.000 0.098 0.000 1.418 251 I HN 0.745 nan 8.210 nan 0.000 0.503 252 S N -0.325 115.442 115.700 0.112 0.000 3.070 252 S HA 0.458 4.928 4.470 -0.001 0.000 0.320 252 S C -0.961 173.694 174.600 0.090 0.000 1.215 252 S CA -0.883 57.361 58.200 0.074 0.000 0.956 252 S CB 0.951 64.190 63.200 0.065 0.000 1.337 252 S HN 0.336 nan 8.310 nan 0.000 0.639 269 N N 1.425 120.144 118.700 0.033 0.000 2.413 269 N HA 0.069 4.809 4.740 -0.001 0.000 0.207 269 N C -0.037 175.445 175.510 -0.046 0.000 1.206 269 N CA -0.123 52.927 53.050 0.001 0.000 0.832 269 N CB 0.481 38.959 38.487 -0.015 0.000 1.037 269 N HN 0.107 nan 8.380 nan 0.000 0.467 270 V N 1.011 120.890 119.914 -0.059 0.000 2.052 270 V HA 0.153 4.273 4.120 -0.001 0.000 0.281 270 V C 0.729 176.690 176.094 -0.221 0.000 1.668 270 V CA 0.354 62.554 62.300 -0.167 0.000 1.621 270 V CB -0.615 31.050 31.823 -0.263 0.000 1.488 270 V HN 0.444 nan 8.190 nan 0.000 0.513 271 E N 0.214 120.277 120.200 -0.229 0.000 2.097 271 E HA -0.073 4.277 4.350 -0.001 0.000 0.231 271 E C 1.680 178.102 176.600 -0.296 0.000 1.073 271 E CA 0.929 57.130 56.400 -0.333 0.000 1.554 271 E CB 0.304 29.985 29.700 -0.030 0.000 3.728 271 E HN 0.455 nan 8.360 nan 0.000 1.007 272 T N 1.920 116.374 114.554 -0.165 0.000 2.652 272 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 272 T C 1.655 176.255 174.700 -0.168 0.000 1.039 272 T CA 1.918 63.937 62.100 -0.135 0.000 1.153 272 T CB -0.251 68.564 68.868 -0.089 0.000 0.863 272 T HN 0.266 nan 8.240 nan 0.000 0.428 273 E N 0.394 120.489 120.200 -0.176 0.000 2.070 273 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 273 E C 2.109 178.580 176.600 -0.214 0.000 1.004 273 E CA 1.248 57.542 56.400 -0.177 0.000 0.805 273 E CB -0.122 29.479 29.700 -0.166 0.000 0.744 273 E HN 0.279 nan 8.360 nan 0.000 0.451 274 I N 1.606 121.991 120.570 -0.307 0.000 2.208 274 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 274 I C 2.326 178.285 176.117 -0.264 0.000 1.097 274 I CA 1.385 62.471 61.300 -0.356 0.000 1.363 274 I CB -1.283 36.271 38.000 -0.743 0.000 1.051 274 I HN 0.227 nan 8.210 nan 0.000 0.413 275 E N 0.536 120.587 120.200 -0.249 0.000 2.153 275 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 275 E C 2.374 178.900 176.600 -0.124 0.000 0.988 275 E CA 0.930 57.236 56.400 -0.158 0.000 0.811 275 E CB -0.112 29.512 29.700 -0.127 0.000 0.746 275 E HN 0.512 nan 8.360 nan 0.000 0.466 276 I N 0.742 121.229 120.570 -0.138 0.000 2.163 276 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 276 I C 2.411 178.442 176.117 -0.143 0.000 1.081 276 I CA 0.849 62.072 61.300 -0.129 0.000 1.353 276 I CB -0.280 37.638 38.000 -0.136 0.000 1.054 276 I HN 0.047 nan 8.210 nan 0.000 0.407 277 L N 0.479 121.597 121.223 -0.174 0.000 2.187 277 L HA -0.228 4.111 4.340 -0.001 0.000 0.213 277 L C 2.478 179.274 176.870 -0.124 0.000 1.100 277 L CA 1.258 55.975 54.840 -0.205 0.000 0.765 277 L CB -0.590 41.352 42.059 -0.195 0.000 0.904 277 L HN 0.259 nan 8.230 nan 0.000 0.437 278 K N 0.275 120.618 120.400 -0.095 0.000 2.217 278 K HA -0.109 4.210 4.320 -0.001 0.000 0.202 278 K C 1.988 178.569 176.600 -0.030 0.000 1.051 278 K CA 0.721 56.978 56.287 -0.051 0.000 0.952 278 K CB 0.196 32.664 32.500 -0.053 0.000 0.736 278 K HN 0.251 nan 8.250 nan 0.000 0.453 279 K N 0.546 120.920 120.400 -0.043 0.000 2.211 279 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 279 K C 0.448 177.069 176.600 0.035 0.000 1.050 279 K CA 0.404 56.683 56.287 -0.014 0.000 0.945 279 K CB -0.077 32.403 32.500 -0.034 0.000 0.732 279 K HN 0.145 nan 8.250 nan 0.000 0.451 280 L N 2.518 123.761 121.223 0.033 0.000 2.534 280 L HA -0.034 4.306 4.340 -0.001 0.000 0.271 280 L C 0.167 177.127 176.870 0.149 0.000 1.178 280 L CA -0.054 54.882 54.840 0.160 0.000 0.907 280 L CB -0.185 41.918 42.059 0.073 0.000 1.164 280 L HN 0.051 nan 8.230 nan 0.000 0.482 281 N N 2.820 121.640 118.700 0.200 0.000 2.727 281 N HA 0.201 4.941 4.740 -0.001 0.000 0.252 281 N C -1.269 174.121 175.510 -0.199 0.000 1.283 281 N CA -0.346 52.715 53.050 0.020 0.000 0.782 281 N CB 0.346 38.861 38.487 0.047 0.000 1.199 281 N HN 0.486 nan 8.380 nan 0.000 0.520 282 H N 2.467 121.291 119.070 -0.410 0.000 2.771 282 H HA 0.396 4.952 4.556 -0.001 0.000 0.361 282 H C -2.201 172.994 175.328 -0.220 0.000 1.108 282 H CA -1.664 54.070 56.048 -0.524 0.000 1.201 282 H CB 2.708 31.865 29.762 -1.007 0.000 1.681 282 H HN 0.228 nan 8.280 nan 0.000 0.534 283 P HA -0.046 nan 4.420 nan 0.000 0.225 283 P C 0.706 178.116 177.300 0.182 0.000 1.148 283 P CA 0.697 63.813 63.100 0.028 0.000 0.779 283 P CB 0.088 31.759 31.700 -0.049 0.000 0.780 284 C N -0.239 119.304 119.300 0.404 0.000 2.688 284 C HA 0.402 4.862 4.460 -0.001 0.000 0.297 284 C C 0.947 175.972 174.990 0.059 0.000 1.308 284 C CA -0.262 58.869 59.018 0.187 0.000 1.726 284 C CB -1.449 26.366 27.740 0.126 0.000 1.982 284 C HN 0.112 nan 8.230 nan 0.000 0.604 285 I N 0.914 121.540 120.570 0.094 0.000 2.512 285 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 285 I C -0.295 175.901 176.117 0.132 0.000 1.069 285 I CA -0.533 60.841 61.300 0.123 0.000 1.056 285 I CB 1.283 39.372 38.000 0.147 0.000 1.229 285 I HN -0.117 nan 8.210 nan 0.000 0.429 286 I N 6.702 127.358 120.570 0.143 0.000 2.919 286 I HA -0.071 4.099 4.170 -0.001 0.000 0.299 286 I C 0.574 176.767 176.117 0.127 0.000 1.221 286 I CA 0.547 61.915 61.300 0.114 0.000 1.424 286 I CB -0.089 37.969 38.000 0.096 0.000 1.358 286 I HN 0.422 nan 8.210 nan 0.000 0.551 287 K N 7.789 128.236 120.400 0.079 0.000 2.322 287 K HA 0.313 4.632 4.320 -0.001 0.000 0.283 287 K C -0.152 176.487 176.600 0.065 0.000 1.042 287 K CA -0.463 55.863 56.287 0.065 0.000 0.958 287 K CB 1.026 33.552 32.500 0.043 0.000 0.984 287 K HN 0.429 nan 8.250 nan 0.000 0.473 288 I N 3.651 124.257 120.570 0.059 0.000 2.278 288 I HA 0.026 4.195 4.170 -0.001 0.000 0.296 288 I C 1.592 177.736 176.117 0.045 0.000 1.121 288 I CA -0.006 61.326 61.300 0.053 0.000 1.267 288 I CB 0.476 38.501 38.000 0.041 0.000 1.447 288 I HN 0.504 nan 8.210 nan 0.000 0.509 289 K N 3.698 124.129 120.400 0.052 0.000 2.283 289 K HA -0.041 4.279 4.320 -0.001 0.000 0.202 289 K C 0.522 177.162 176.600 0.067 0.000 1.048 289 K CA 0.948 57.273 56.287 0.064 0.000 0.948 289 K CB 0.212 32.761 32.500 0.080 0.000 0.742 289 K HN 0.602 nan 8.250 nan 0.000 0.458 290 N N -2.021 116.708 118.700 0.048 0.000 3.533 290 N HA 0.151 4.890 4.740 -0.001 0.000 0.229 290 N C -2.238 173.276 175.510 0.007 0.000 1.418 290 N CA -0.635 52.410 53.050 -0.008 0.000 0.880 290 N CB 0.635 39.126 38.487 0.007 0.000 1.415 290 N HN -0.078 nan 8.380 nan 0.000 0.491 291 F N 1.085 120.807 119.950 -0.379 0.000 2.608 291 F HA 0.740 5.266 4.527 -0.001 0.000 0.309 291 F C -1.901 173.568 175.800 -0.552 0.000 1.103 291 F CA -0.641 57.195 58.000 -0.274 0.000 0.954 291 F CB 1.124 40.064 39.000 -0.100 0.000 1.267 291 F HN 0.353 nan 8.300 nan 0.000 0.444 292 F N 4.089 123.589 119.950 -0.749 0.000 2.579 292 F HA 0.272 4.799 4.527 -0.001 0.000 0.325 292 F C -0.777 174.577 175.800 -0.743 0.000 1.162 292 F CA -0.867 56.815 58.000 -0.530 0.000 0.946 292 F CB 1.469 40.378 39.000 -0.151 0.000 1.211 292 F HN 0.328 nan 8.300 nan 0.000 0.447 293 D N 3.028 123.177 120.400 -0.418 0.000 2.396 293 D HA 0.676 5.316 4.640 -0.001 0.000 0.225 293 D C -0.301 175.962 176.300 -0.062 0.000 1.121 293 D CA 0.304 54.187 54.000 -0.194 0.000 0.853 293 D CB 1.350 42.227 40.800 0.128 0.000 1.043 293 D HN 0.652 nan 8.370 nan 0.000 0.500 294 A N 4.056 126.833 122.820 -0.071 0.000 1.893 294 A HA 0.210 4.530 4.320 -0.001 0.000 0.175 294 A C 1.328 178.875 177.584 -0.061 0.000 1.480 294 A CA -0.138 51.892 52.037 -0.012 0.000 2.061 294 A CB 0.098 19.142 19.000 0.074 0.000 2.260 294 A HN 0.340 nan 8.150 nan 0.000 1.021 295 E N 0.463 120.692 120.200 0.048 0.000 2.072 295 E HA -0.021 4.329 4.350 -0.001 0.000 0.190 295 E C 0.234 176.764 176.600 -0.117 0.000 0.982 295 E CA 1.627 58.030 56.400 0.005 0.000 0.803 295 E CB 0.081 29.846 29.700 0.109 0.000 0.755 295 E HN 0.541 nan 8.360 nan 0.000 0.453 296 D N -2.405 117.861 120.400 -0.223 0.000 2.460 296 D HA 0.017 4.656 4.640 -0.001 0.000 0.263 296 D C -0.823 175.304 176.300 -0.288 0.000 1.209 296 D CA -0.179 53.632 54.000 -0.316 0.000 0.818 296 D CB 1.070 41.642 40.800 -0.380 0.000 1.239 296 D HN -0.023 nan 8.370 nan 0.000 0.530 297 Y N -0.003 120.163 120.300 -0.224 0.000 2.656 297 Y HA -0.271 4.279 4.550 -0.001 0.000 0.032 297 Y C -1.106 174.615 175.900 -0.298 0.000 1.862 297 Y CA -0.220 57.790 58.100 -0.149 0.000 1.309 297 Y CB -2.041 36.448 38.460 0.049 0.000 1.965 297 Y HN -0.018 nan 8.280 nan 0.000 0.275 298 Y N 3.683 124.025 120.300 0.071 0.000 2.341 298 Y HA 0.738 5.287 4.550 -0.001 0.000 0.338 298 Y C 0.291 176.270 175.900 0.132 0.000 0.965 298 Y CA -1.116 57.053 58.100 0.115 0.000 1.108 298 Y CB 1.383 39.930 38.460 0.145 0.000 1.180 298 Y HN 0.350 nan 8.280 nan 0.000 0.458 299 I N 4.265 125.003 120.570 0.280 0.000 2.420 299 I HA 0.327 4.497 4.170 -0.001 0.000 0.282 299 I C -0.939 175.255 176.117 0.129 0.000 1.019 299 I CA -0.890 60.562 61.300 0.255 0.000 1.130 299 I CB 1.253 39.399 38.000 0.243 0.000 1.262 299 I HN 0.254 nan 8.210 nan 0.000 0.454 300 V N 7.467 127.425 119.914 0.073 0.000 2.432 300 V HA 0.390 4.510 4.120 -0.001 0.000 0.271 300 V C 0.221 176.318 176.094 0.006 0.000 1.046 300 V CA -0.122 62.156 62.300 -0.037 0.000 0.945 300 V CB 0.996 32.733 31.823 -0.142 0.000 0.992 300 V HN 0.501 nan 8.190 nan 0.000 0.471 301 L N 2.879 124.097 121.223 -0.009 0.000 2.309 301 L HA 0.502 4.842 4.340 -0.001 0.000 0.261 301 L C 1.304 178.175 176.870 0.001 0.000 1.021 301 L CA -0.617 54.233 54.840 0.016 0.000 0.823 301 L CB 1.990 44.065 42.059 0.026 0.000 1.366 301 L HN 0.489 nan 8.230 nan 0.000 0.423 302 E N 0.571 120.781 120.200 0.016 0.000 2.058 302 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 302 E C -0.061 176.533 176.600 -0.011 0.000 0.997 302 E CA 1.073 57.479 56.400 0.011 0.000 0.801 302 E CB 0.116 29.828 29.700 0.020 0.000 0.746 302 E HN 0.441 nan 8.360 nan 0.000 0.450 303 L N 0.521 121.734 121.223 -0.017 0.000 2.827 303 L HA -0.166 4.173 4.340 -0.001 0.000 0.637 303 L C -1.024 175.832 176.870 -0.024 0.000 1.007 303 L CA 0.122 54.942 54.840 -0.032 0.000 1.336 303 L CB -0.217 41.804 42.059 -0.064 0.000 1.826 303 L HN 0.005 nan 8.230 nan 0.000 0.871 304 M N 3.319 122.908 119.600 -0.018 0.000 2.233 304 M HA 0.218 4.697 4.480 -0.001 0.000 0.350 304 M C 1.379 177.671 176.300 -0.013 0.000 1.176 304 M CA 0.371 55.662 55.300 -0.015 0.000 1.150 304 M CB 1.179 33.767 32.600 -0.019 0.000 1.530 304 M HN 0.611 nan 8.290 nan 0.000 0.459 305 E N 1.658 121.854 120.200 -0.007 0.000 2.122 305 E HA 0.084 4.434 4.350 -0.001 0.000 0.190 305 E C 1.640 178.243 176.600 0.005 0.000 0.977 305 E CA 1.195 57.595 56.400 0.000 0.000 0.820 305 E CB -0.104 29.601 29.700 0.008 0.000 0.770 305 E HN 0.932 nan 8.360 nan 0.000 0.462 306 G N -0.506 108.295 108.800 0.001 0.000 2.848 306 G HA2 0.273 4.233 3.960 -0.001 0.000 0.208 306 G HA3 0.273 4.233 3.960 -0.001 0.000 0.208 306 G C 0.835 175.737 174.900 0.003 0.000 1.152 306 G CA 0.397 45.499 45.100 0.004 0.000 0.789 306 G HN 0.572 nan 8.290 nan 0.000 0.531 307 G N 0.046 108.848 108.800 0.003 0.000 2.601 307 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.252 307 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.252 307 G C -0.229 174.677 174.900 0.011 0.000 1.294 307 G CA -0.159 44.949 45.100 0.014 0.000 0.912 307 G HN 0.510 nan 8.290 nan 0.000 0.574 308 E N 0.064 120.290 120.200 0.044 0.000 2.301 308 E HA 0.348 4.698 4.350 -0.001 0.000 0.275 308 E C 1.409 178.049 176.600 0.067 0.000 1.030 308 E CA -0.666 55.771 56.400 0.061 0.000 0.852 308 E CB 1.408 31.184 29.700 0.126 0.000 1.060 308 E HN 0.430 nan 8.360 nan 0.000 0.401 309 L N 4.074 125.320 121.223 0.038 0.000 2.265 309 L HA -0.155 4.185 4.340 -0.001 0.000 0.215 309 L C 1.626 178.565 176.870 0.115 0.000 1.117 309 L CA 1.518 56.384 54.840 0.043 0.000 0.782 309 L CB -0.466 41.598 42.059 0.008 0.000 0.914 309 L HN 0.698 nan 8.230 nan 0.000 0.441 310 F N 1.645 121.597 119.950 0.004 0.000 2.095 310 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 310 F C 2.177 177.995 175.800 0.030 0.000 1.104 310 F CA 2.049 60.063 58.000 0.022 0.000 1.232 310 F CB -0.346 38.662 39.000 0.013 0.000 0.987 310 F HN 0.213 nan 8.300 nan 0.000 0.475 311 D N 0.143 120.523 120.400 -0.035 0.000 2.263 311 D HA -0.175 4.465 4.640 -0.001 0.000 0.208 311 D C 1.948 178.170 176.300 -0.131 0.000 0.971 311 D CA 0.996 54.914 54.000 -0.137 0.000 0.867 311 D CB -0.239 40.574 40.800 0.021 0.000 0.929 311 D HN 0.281 nan 8.370 nan 0.000 0.492 312 K N 0.486 120.848 120.400 -0.063 0.000 2.296 312 K HA -0.046 4.274 4.320 -0.001 0.000 0.200 312 K C 1.741 178.311 176.600 -0.050 0.000 1.048 312 K CA 0.337 56.614 56.287 -0.017 0.000 0.966 312 K CB 0.371 32.911 32.500 0.068 0.000 0.754 312 K HN 0.109 nan 8.250 nan 0.000 0.466 313 V N -2.663 117.186 119.914 -0.108 0.000 3.528 313 V HA 0.270 4.390 4.120 -0.001 0.000 0.294 313 V C 0.751 176.735 176.094 -0.182 0.000 1.404 313 V CA -0.635 61.601 62.300 -0.106 0.000 1.065 313 V CB 0.214 32.011 31.823 -0.044 0.000 0.904 313 V HN -0.111 nan 8.190 nan 0.000 0.435 314 V N 2.765 122.479 119.914 -0.333 0.000 2.872 314 V HA 0.535 4.654 4.120 -0.001 0.000 0.307 314 V C 1.438 177.429 176.094 -0.172 0.000 1.072 314 V CA 1.636 63.714 62.300 -0.370 0.000 1.148 314 V CB 0.554 32.026 31.823 -0.585 0.000 0.954 314 V HN 1.228 nan 8.190 nan 0.000 0.490 315 G N 5.139 113.873 108.800 -0.110 0.000 2.171 315 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.238 315 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.238 315 G C 0.323 175.201 174.900 -0.037 0.000 1.039 315 G CA 0.327 45.393 45.100 -0.056 0.000 0.759 315 G HN 1.262 nan 8.290 nan 0.000 0.501 316 N N -1.459 117.227 118.700 -0.024 0.000 2.713 316 N HA -0.177 4.563 4.740 -0.001 0.000 0.251 316 N C 0.777 176.276 175.510 -0.019 0.000 1.117 316 N CA 2.131 55.182 53.050 0.002 0.000 0.770 316 N CB -0.815 37.678 38.487 0.010 0.000 1.137 316 N HN 1.213 nan 8.380 nan 0.000 0.566 317 K N 0.599 120.974 120.400 -0.042 0.000 2.118 317 K HA 0.447 4.767 4.320 -0.001 0.000 0.267 317 K C 0.582 177.143 176.600 -0.065 0.000 0.991 317 K CA -0.803 55.453 56.287 -0.053 0.000 0.916 317 K CB 1.795 34.264 32.500 -0.052 0.000 1.041 317 K HN 0.129 nan 8.250 nan 0.000 0.455 318 R N 2.961 123.412 120.500 -0.083 0.000 2.758 318 R HA 0.422 4.761 4.340 -0.001 0.000 0.265 318 R C -0.814 175.432 176.300 -0.089 0.000 1.016 318 R CA -0.839 55.196 56.100 -0.109 0.000 1.040 318 R CB 0.576 30.771 30.300 -0.174 0.000 1.152 318 R HN 0.618 nan 8.270 nan 0.000 0.503 319 L N 1.258 122.429 121.223 -0.087 0.000 2.379 319 L HA 0.368 4.708 4.340 -0.001 0.000 0.269 319 L C 0.851 177.666 176.870 -0.091 0.000 1.084 319 L CA -0.758 54.039 54.840 -0.071 0.000 0.802 319 L CB 0.992 43.022 42.059 -0.048 0.000 1.175 319 L HN 0.584 nan 8.230 nan 0.000 0.448 320 K N 1.588 121.937 120.400 -0.085 0.000 2.530 320 K HA -0.130 4.189 4.320 -0.001 0.000 0.280 320 K C 1.016 177.574 176.600 -0.069 0.000 1.004 320 K CA 0.418 56.658 56.287 -0.079 0.000 1.071 320 K CB 0.497 32.949 32.500 -0.080 0.000 0.876 320 K HN 0.613 nan 8.250 nan 0.000 0.487 321 E N 3.018 123.199 120.200 -0.032 0.000 2.118 321 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 321 E C 1.598 178.237 176.600 0.064 0.000 0.992 321 E CA 1.352 57.785 56.400 0.056 0.000 0.804 321 E CB 0.056 29.813 29.700 0.096 0.000 0.741 321 E HN 0.752 nan 8.360 nan 0.000 0.458 322 A N 0.287 123.093 122.820 -0.023 0.000 1.908 322 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 322 A C 2.369 179.864 177.584 -0.148 0.000 1.181 322 A CA 2.149 54.132 52.037 -0.089 0.000 0.627 322 A CB -0.964 17.986 19.000 -0.084 0.000 0.818 322 A HN 0.332 nan 8.150 nan 0.000 0.445 323 T N -0.728 113.714 114.554 -0.187 0.000 2.777 323 T HA -0.183 4.167 4.350 -0.001 0.000 0.266 323 T C 1.918 176.345 174.700 -0.454 0.000 1.040 323 T CA 1.441 63.309 62.100 -0.387 0.000 1.141 323 T CB -0.786 67.829 68.868 -0.422 0.000 0.868 323 T HN 0.571 nan 8.240 nan 0.000 0.444 324 C N 1.380 120.573 119.300 -0.178 0.000 2.393 324 C HA -0.101 4.359 4.460 -0.001 0.000 0.276 324 C C 2.777 177.880 174.990 0.188 0.000 1.215 324 C CA 0.736 59.784 59.018 0.050 0.000 1.743 324 C CB -0.822 27.020 27.740 0.171 0.000 2.044 324 C HN 0.574 nan 8.230 nan 0.000 0.464 325 K N 0.220 120.656 120.400 0.059 0.000 2.044 325 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 325 K C 2.104 178.658 176.600 -0.077 0.000 1.049 325 K CA 1.286 57.397 56.287 -0.294 0.000 0.927 325 K CB -0.439 31.584 32.500 -0.796 0.000 0.713 325 K HN 0.412 nan 8.250 nan 0.000 0.443 326 L N 0.704 121.869 121.223 -0.096 0.000 2.012 326 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 326 L C 1.972 178.977 176.870 0.225 0.000 1.073 326 L CA 1.898 56.741 54.840 0.005 0.000 0.748 326 L CB -0.765 41.273 42.059 -0.034 0.000 0.891 326 L HN 0.406 nan 8.230 nan 0.000 0.431 327 Y N -1.989 118.380 120.300 0.115 0.000 2.220 327 Y HA -0.307 4.243 4.550 -0.001 0.000 0.291 327 Y C 2.519 178.503 175.900 0.140 0.000 1.129 327 Y CA 0.738 58.911 58.100 0.121 0.000 1.161 327 Y CB -0.282 38.254 38.460 0.127 0.000 0.997 327 Y HN 0.124 nan 8.280 nan 0.000 0.522 328 F N -0.114 119.980 119.950 0.241 0.000 2.186 328 F HA -0.250 4.277 4.527 -0.001 0.000 0.299 328 F C 2.393 178.271 175.800 0.131 0.000 1.090 328 F CA 0.899 59.015 58.000 0.192 0.000 1.307 328 F CB -0.732 38.444 39.000 0.293 0.000 1.019 328 F HN 0.046 nan 8.300 nan 0.000 0.489 329 Y N 1.233 121.544 120.300 0.018 0.000 2.070 329 Y HA -0.328 4.222 4.550 -0.001 0.000 0.280 329 Y C 2.518 178.249 175.900 -0.282 0.000 1.148 329 Y CA 2.395 60.403 58.100 -0.155 0.000 1.125 329 Y CB -0.846 37.489 38.460 -0.209 0.000 0.975 329 Y HN 0.158 nan 8.280 nan 0.000 0.492 330 Q N -0.374 119.322 119.800 -0.172 0.000 2.045 330 Q HA -0.293 4.047 4.340 -0.001 0.000 0.206 330 Q C 2.417 178.260 176.000 -0.261 0.000 0.991 330 Q CA 2.319 57.969 55.803 -0.254 0.000 0.851 330 Q CB -0.361 28.367 28.738 -0.016 0.000 0.911 330 Q HN 0.576 nan 8.270 nan 0.000 0.418 331 M N 0.287 119.745 119.600 -0.237 0.000 2.082 331 M HA -0.241 4.239 4.480 -0.001 0.000 0.258 331 M C 2.209 178.261 176.300 -0.415 0.000 1.069 331 M CA 1.549 56.663 55.300 -0.309 0.000 1.102 331 M CB -0.324 32.079 32.600 -0.327 0.000 1.336 331 M HN 0.227 nan 8.290 nan 0.000 0.404 332 L N -0.169 120.727 121.223 -0.545 0.000 1.989 332 L HA -0.270 4.070 4.340 -0.001 0.000 0.211 332 L C 2.382 179.035 176.870 -0.361 0.000 1.071 332 L CA 1.299 55.863 54.840 -0.459 0.000 0.749 332 L CB -0.642 41.166 42.059 -0.419 0.000 0.890 332 L HN 0.367 nan 8.230 nan 0.000 0.431 333 L N -0.633 120.339 121.223 -0.419 0.000 1.990 333 L HA -0.286 4.053 4.340 -0.001 0.000 0.213 333 L C 2.903 179.577 176.870 -0.325 0.000 1.072 333 L CA 1.586 56.248 54.840 -0.297 0.000 0.755 333 L CB -0.974 40.929 42.059 -0.259 0.000 0.889 333 L HN 0.310 nan 8.230 nan 0.000 0.432 334 A N -0.131 122.419 122.820 -0.450 0.000 1.873 334 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 334 A C 2.320 179.729 177.584 -0.291 0.000 1.193 334 A CA 2.220 53.923 52.037 -0.557 0.000 0.629 334 A CB -1.021 17.776 19.000 -0.337 0.000 0.826 334 A HN 0.221 nan 8.150 nan 0.000 0.447 335 V N -0.014 119.733 119.914 -0.278 0.000 2.287 335 V HA -0.353 3.767 4.120 -0.001 0.000 0.248 335 V C 2.759 178.566 176.094 -0.477 0.000 1.053 335 V CA 2.481 64.577 62.300 -0.340 0.000 1.027 335 V CB -0.932 30.676 31.823 -0.358 0.000 0.646 335 V HN 0.790 nan 8.190 nan 0.000 0.447 336 Q N -0.843 118.770 119.800 -0.312 0.000 2.061 336 Q HA -0.292 4.048 4.340 -0.001 0.000 0.204 336 Q C 2.223 178.197 176.000 -0.043 0.000 0.984 336 Q CA 2.521 58.227 55.803 -0.162 0.000 0.846 336 Q CB -0.406 28.291 28.738 -0.069 0.000 0.902 336 Q HN 0.769 nan 8.270 nan 0.000 0.421 337 Y N 0.582 120.792 120.300 -0.151 0.000 2.128 337 Y HA -0.259 4.290 4.550 -0.000 0.000 0.284 337 Y C 1.786 177.661 175.900 -0.041 0.000 1.154 337 Y CA 1.858 59.923 58.100 -0.059 0.000 1.149 337 Y CB -0.297 38.119 38.460 -0.073 0.000 0.976 337 Y HN 0.131 nan 8.280 nan 0.000 0.505 338 L N -0.498 120.746 121.223 0.035 0.000 2.013 338 L HA -0.347 3.992 4.340 -0.001 0.000 0.212 338 L C 2.499 179.385 176.870 0.027 0.000 1.073 338 L CA 2.046 56.893 54.840 0.012 0.000 0.753 338 L CB -0.849 41.287 42.059 0.129 0.000 0.890 338 L HN 0.437 nan 8.230 nan 0.000 0.432 339 H N -0.289 118.763 119.070 -0.031 0.000 2.290 339 H HA -0.188 4.368 4.556 -0.001 0.000 0.298 339 H C 2.044 177.323 175.328 -0.081 0.000 1.087 339 H CA 1.394 57.423 56.048 -0.032 0.000 1.291 339 H CB 0.064 29.825 29.762 -0.002 0.000 1.369 339 H HN 0.488 nan 8.280 nan 0.000 0.492 340 E N 0.668 120.881 120.200 0.022 0.000 2.516 340 E HA -0.074 4.275 4.350 -0.001 0.000 0.199 340 E C 0.473 176.976 176.600 -0.160 0.000 1.069 340 E CA 0.404 56.767 56.400 -0.063 0.000 0.876 340 E CB 0.006 29.674 29.700 -0.053 0.000 0.843 340 E HN 0.443 nan 8.360 nan 0.000 0.530 341 N N 0.833 119.394 118.700 -0.233 0.000 2.321 341 N HA 0.080 4.820 4.740 -0.001 0.000 0.242 341 N C 0.445 175.864 175.510 -0.151 0.000 1.141 341 N CA 0.566 53.465 53.050 -0.252 0.000 0.864 341 N CB 1.160 39.392 38.487 -0.426 0.000 1.100 341 N HN 0.389 nan 8.380 nan 0.000 0.510 342 G N 1.211 109.955 108.800 -0.094 0.000 2.203 342 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.263 342 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.263 342 G C 0.026 174.891 174.900 -0.059 0.000 1.012 342 G CA 0.152 45.208 45.100 -0.072 0.000 0.749 342 G HN 0.394 nan 8.290 nan 0.000 0.512 343 I N 0.412 120.969 120.570 -0.021 0.000 2.389 343 I HA 0.470 4.640 4.170 -0.001 0.000 0.288 343 I C 0.273 176.488 176.117 0.163 0.000 0.999 343 I CA -0.977 60.334 61.300 0.018 0.000 1.129 343 I CB 1.575 39.550 38.000 -0.043 0.000 1.288 343 I HN -0.046 nan 8.210 nan 0.000 0.444 344 I N 5.637 126.290 120.570 0.137 0.000 2.321 344 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 344 I C 1.376 177.656 176.117 0.272 0.000 0.998 344 I CA -0.389 61.050 61.300 0.231 0.000 1.227 344 I CB 1.133 39.203 38.000 0.116 0.000 1.368 344 I HN 0.672 nan 8.210 nan 0.000 0.466 345 H N 6.911 126.138 119.070 0.263 0.000 2.353 345 H HA -0.110 4.446 4.556 -0.001 0.000 0.300 345 H C 1.830 177.273 175.328 0.192 0.000 1.090 345 H CA 1.855 58.035 56.048 0.220 0.000 1.327 345 H CB 0.399 30.239 29.762 0.130 0.000 1.383 345 H HN 0.674 nan 8.280 nan 0.000 0.508 346 R N 0.506 121.248 120.500 0.403 0.000 3.902 346 R HA -0.215 4.125 4.340 -0.001 0.000 0.445 346 R C -0.846 175.643 176.300 0.314 0.000 0.709 346 R CA 1.804 58.115 56.100 0.352 0.000 1.607 346 R CB -1.791 28.743 30.300 0.389 0.000 2.233 346 R HN 0.521 nan 8.270 nan 0.000 0.430 347 D N 0.604 121.224 120.400 0.367 0.000 2.364 347 D HA 0.313 4.953 4.640 -0.001 0.000 0.251 347 D C -1.617 174.683 176.300 -0.001 0.000 1.282 347 D CA -0.451 53.628 54.000 0.131 0.000 0.927 347 D CB 0.447 41.169 40.800 -0.131 0.000 1.267 347 D HN 0.059 nan 8.370 nan 0.000 0.531 348 L N 3.848 124.961 121.223 -0.182 0.000 2.305 348 L HA 0.591 4.931 4.340 -0.001 0.000 0.284 348 L C -0.487 176.105 176.870 -0.464 0.000 1.013 348 L CA -0.192 54.378 54.840 -0.451 0.000 0.819 348 L CB 0.847 42.687 42.059 -0.366 0.000 1.227 348 L HN 0.436 nan 8.230 nan 0.000 0.417 349 K N 3.434 123.540 120.400 -0.490 0.000 2.555 349 K HA 0.596 4.915 4.320 -0.001 0.000 0.279 349 K C -2.696 173.753 176.600 -0.250 0.000 0.986 349 K CA -1.689 54.256 56.287 -0.570 0.000 0.880 349 K CB 1.190 33.041 32.500 -1.081 0.000 1.474 349 K HN -0.008 nan 8.250 nan 0.000 0.433 350 P HA -0.308 nan 4.420 nan 0.000 0.220 350 P C 0.758 178.093 177.300 0.057 0.000 1.155 350 P CA 1.814 64.962 63.100 0.080 0.000 0.880 350 P CB 0.064 31.932 31.700 0.281 0.000 0.790 351 E N -1.213 118.965 120.200 -0.037 0.000 2.435 351 E HA -0.065 4.285 4.350 -0.001 0.000 0.195 351 E C 1.069 177.604 176.600 -0.108 0.000 1.029 351 E CA 0.733 57.088 56.400 -0.076 0.000 0.865 351 E CB -1.148 28.404 29.700 -0.246 0.000 0.833 351 E HN 0.429 nan 8.360 nan 0.000 0.510 352 N N 0.494 119.103 118.700 -0.151 0.000 2.422 352 N HA 0.039 4.779 4.740 -0.001 0.000 0.181 352 N C -0.332 175.091 175.510 -0.145 0.000 1.080 352 N CA -0.050 52.904 53.050 -0.160 0.000 0.893 352 N CB 0.803 39.157 38.487 -0.222 0.000 0.973 352 N HN -0.092 nan 8.380 nan 0.000 0.456 353 V N 2.639 122.481 119.914 -0.120 0.000 2.364 353 V HA 0.278 4.398 4.120 -0.001 0.000 0.272 353 V C -0.098 175.944 176.094 -0.087 0.000 1.036 353 V CA -0.331 61.904 62.300 -0.108 0.000 0.880 353 V CB 1.090 32.858 31.823 -0.092 0.000 0.991 353 V HN 0.133 nan 8.190 nan 0.000 0.460 354 L N 5.866 127.035 121.223 -0.091 0.000 2.334 354 L HA 0.641 4.981 4.340 -0.001 0.000 0.272 354 L C -0.540 176.263 176.870 -0.111 0.000 1.020 354 L CA -0.699 54.095 54.840 -0.077 0.000 0.812 354 L CB 1.811 43.839 42.059 -0.052 0.000 1.264 354 L HN 0.411 nan 8.230 nan 0.000 0.439 355 L N 0.712 121.872 121.223 -0.105 0.000 2.317 355 L HA 0.349 4.689 4.340 -0.001 0.000 0.281 355 L C 1.153 177.988 176.870 -0.058 0.000 1.024 355 L CA -0.450 54.312 54.840 -0.130 0.000 0.810 355 L CB 1.814 43.788 42.059 -0.142 0.000 1.240 355 L HN 0.765 nan 8.230 nan 0.000 0.427 356 S N 0.340 116.016 115.700 -0.039 0.000 2.423 356 S HA -0.035 4.435 4.470 -0.001 0.000 0.231 356 S C 0.789 175.392 174.600 0.004 0.000 1.014 356 S CA 0.562 58.757 58.200 -0.008 0.000 0.965 356 S CB -0.142 63.062 63.200 0.007 0.000 0.785 356 S HN 0.796 nan 8.310 nan 0.000 0.495 357 S N -0.912 114.795 115.700 0.011 0.000 2.776 357 S HA 0.538 5.007 4.470 -0.001 0.000 0.292 357 S C 0.080 174.697 174.600 0.029 0.000 1.187 357 S CA -0.725 57.488 58.200 0.022 0.000 0.834 357 S CB 1.108 64.325 63.200 0.028 0.000 1.199 357 S HN -0.061 nan 8.310 nan 0.000 0.514 358 Q N 0.752 120.571 119.800 0.032 0.000 2.167 358 Q HA 0.198 4.538 4.340 -0.001 0.000 0.202 358 Q C 0.018 176.048 176.000 0.051 0.000 0.970 358 Q CA 1.330 57.155 55.803 0.037 0.000 0.855 358 Q CB -0.413 28.343 28.738 0.030 0.000 0.911 358 Q HN 0.752 nan 8.270 nan 0.000 0.438 359 E N 0.184 120.416 120.200 0.053 0.000 2.413 359 E HA -0.091 4.258 4.350 -0.001 0.000 0.263 359 E C 0.445 177.106 176.600 0.101 0.000 1.015 359 E CA -0.044 56.393 56.400 0.062 0.000 0.916 359 E CB 0.548 30.280 29.700 0.054 0.000 0.947 359 E HN 0.243 nan 8.360 nan 0.000 0.440 360 E N 1.774 122.031 120.200 0.095 0.000 2.072 360 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 360 E C -0.242 176.459 176.600 0.168 0.000 0.985 360 E CA 0.740 57.217 56.400 0.127 0.000 0.801 360 E CB 0.306 30.033 29.700 0.045 0.000 0.750 360 E HN 0.393 nan 8.360 nan 0.000 0.452 361 D N 0.683 121.150 120.400 0.111 0.000 2.374 361 D HA 0.111 4.751 4.640 -0.001 0.000 0.240 361 D C -0.407 175.988 176.300 0.158 0.000 1.229 361 D CA 0.109 54.186 54.000 0.129 0.000 0.895 361 D CB 0.449 41.289 40.800 0.067 0.000 1.046 361 D HN 0.182 nan 8.370 nan 0.000 0.498 362 C N 0.889 120.333 119.300 0.240 0.000 3.332 362 C HA 0.590 5.050 4.460 -0.001 0.000 0.329 362 C C -0.552 174.541 174.990 0.172 0.000 1.434 362 C CA -1.156 57.958 59.018 0.160 0.000 1.314 362 C CB 0.338 28.141 27.740 0.105 0.000 1.664 362 C HN 0.437 nan 8.230 nan 0.000 0.457 363 L N 1.651 122.939 121.223 0.109 0.000 2.397 363 L HA 0.430 4.770 4.340 -0.001 0.000 0.271 363 L C -0.260 176.625 176.870 0.025 0.000 1.148 363 L CA -0.173 54.738 54.840 0.119 0.000 0.825 363 L CB 0.745 42.860 42.059 0.093 0.000 1.117 363 L HN 0.539 nan 8.230 nan 0.000 0.456 364 I N 3.417 124.002 120.570 0.026 0.000 2.412 364 I HA 0.338 4.508 4.170 -0.001 0.000 0.296 364 I C -0.147 175.956 176.117 -0.024 0.000 0.987 364 I CA -0.304 60.946 61.300 -0.083 0.000 1.180 364 I CB 1.412 39.338 38.000 -0.124 0.000 1.340 364 I HN 0.444 nan 8.210 nan 0.000 0.455 365 K N 6.638 127.008 120.400 -0.049 0.000 2.427 365 K HA 0.617 4.937 4.320 -0.001 0.000 0.252 365 K C -1.172 175.400 176.600 -0.047 0.000 0.931 365 K CA -0.702 55.574 56.287 -0.018 0.000 0.793 365 K CB 2.531 35.033 32.500 0.005 0.000 1.211 365 K HN 0.405 nan 8.250 nan 0.000 0.426 366 I N 2.146 122.694 120.570 -0.037 0.000 2.428 366 I HA 0.290 4.459 4.170 -0.001 0.000 0.296 366 I C 0.159 176.203 176.117 -0.122 0.000 0.985 366 I CA -0.238 61.010 61.300 -0.087 0.000 1.260 366 I CB 1.800 39.750 38.000 -0.083 0.000 1.389 366 I HN 0.670 nan 8.210 nan 0.000 0.484 367 T N 1.345 115.777 114.554 -0.203 0.000 2.742 367 T HA 0.360 4.709 4.350 -0.001 0.000 0.282 367 T C -1.152 173.288 174.700 -0.433 0.000 1.025 367 T CA -0.701 61.219 62.100 -0.300 0.000 1.020 367 T CB 1.194 69.982 68.868 -0.133 0.000 1.317 367 T HN 0.553 nan 8.240 nan 0.000 0.538 368 D N 0.160 120.326 120.400 -0.391 0.000 3.437 368 D HA -0.125 4.515 4.640 -0.001 0.000 0.243 368 D C -0.672 175.281 176.300 -0.577 0.000 1.104 368 D CA 0.423 54.247 54.000 -0.293 0.000 1.009 368 D CB -1.358 39.361 40.800 -0.135 0.000 0.937 368 D HN 0.557 nan 8.370 nan 0.000 0.417 369 F N -0.366 119.482 119.950 -0.170 0.000 2.701 369 F HA 0.296 4.823 4.527 -0.000 0.000 0.295 369 F C 2.230 177.953 175.800 -0.127 0.000 1.165 369 F CA 0.023 57.870 58.000 -0.253 0.000 1.399 369 F CB 0.554 39.453 39.000 -0.169 0.000 0.996 369 F HN 0.341 nan 8.300 nan 0.000 0.513 370 G N -1.255 107.566 108.800 0.035 0.000 2.534 370 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.217 370 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.217 370 G C 1.345 176.316 174.900 0.117 0.000 1.128 370 G CA 0.439 45.589 45.100 0.084 0.000 0.784 370 G HN 0.455 nan 8.290 nan 0.000 0.542 371 H N -0.377 118.675 119.070 -0.030 0.000 2.885 371 H HA 0.138 4.694 4.556 -0.001 0.000 0.260 371 H C 1.327 176.682 175.328 0.046 0.000 0.985 371 H CA 0.341 56.404 56.048 0.026 0.000 1.210 371 H CB 0.760 30.554 29.762 0.054 0.000 1.466 371 H HN 0.424 nan 8.280 nan 0.000 0.493 372 S N 1.853 117.611 115.700 0.096 0.000 2.580 372 S HA 0.089 4.559 4.470 -0.001 0.000 0.266 372 S C 0.253 174.866 174.600 0.023 0.000 1.354 372 S CA -0.673 57.575 58.200 0.079 0.000 1.008 372 S CB 1.234 64.480 63.200 0.076 0.000 0.898 372 S HN 0.368 nan 8.310 nan 0.000 0.555 373 K N 0.823 121.213 120.400 -0.018 0.000 2.339 373 K HA 0.593 4.912 4.320 -0.001 0.000 0.264 373 K C -1.304 175.237 176.600 -0.098 0.000 0.986 373 K CA -0.434 55.777 56.287 -0.126 0.000 0.866 373 K CB 0.536 32.842 32.500 -0.323 0.000 1.103 373 K HN 0.625 nan 8.250 nan 0.000 0.441 374 I N 6.669 127.176 120.570 -0.104 0.000 2.312 374 I HA 0.202 4.371 4.170 -0.001 0.000 0.290 374 I C 0.401 176.453 176.117 -0.108 0.000 1.008 374 I CA -0.674 60.562 61.300 -0.106 0.000 1.226 374 I CB 0.407 38.336 38.000 -0.118 0.000 1.371 374 I HN 0.760 nan 8.210 nan 0.000 0.468 375 L N 4.299 125.460 121.223 -0.102 0.000 5.531 375 L HA -0.368 3.972 4.340 -0.001 0.000 0.053 375 L C 1.936 178.747 176.870 -0.099 0.000 2.831 375 L CA 1.308 56.092 54.840 -0.094 0.000 1.552 375 L CB -1.709 40.297 42.059 -0.088 0.000 2.889 375 L HN 0.760 nan 8.230 nan 0.000 0.964 376 G N -0.361 108.383 108.800 -0.094 0.000 2.404 376 G HA2 0.000 3.960 3.960 -0.001 0.000 0.215 376 G HA3 0.000 3.960 3.960 -0.001 0.000 0.215 376 G C 0.452 175.274 174.900 -0.129 0.000 1.174 376 G CA 1.226 46.267 45.100 -0.099 0.000 0.780 376 G HN 0.632 nan 8.290 nan 0.000 0.537 377 E N -0.306 119.820 120.200 -0.123 0.000 2.239 377 E HA 0.484 4.834 4.350 -0.001 0.000 0.261 377 E C -0.633 175.876 176.600 -0.152 0.000 1.016 377 E CA -0.637 55.684 56.400 -0.131 0.000 0.882 377 E CB 1.032 30.673 29.700 -0.097 0.000 1.190 377 E HN -0.012 nan 8.360 nan 0.000 0.415 378 T N 1.073 115.538 114.554 -0.149 0.000 2.907 378 T HA 0.141 4.491 4.350 -0.001 0.000 0.298 378 T C 0.229 174.874 174.700 -0.093 0.000 1.017 378 T CA -0.715 61.308 62.100 -0.129 0.000 1.118 378 T CB 0.714 69.521 68.868 -0.102 0.000 0.948 378 T HN 0.549 nan 8.240 nan 0.000 0.531 379 S N 3.008 118.663 115.700 -0.075 0.000 2.546 379 S HA 0.035 4.505 4.470 -0.001 0.000 0.290 379 S C 1.038 175.596 174.600 -0.071 0.000 1.290 379 S CA -0.616 57.544 58.200 -0.067 0.000 1.069 379 S CB -0.170 63.010 63.200 -0.035 0.000 0.846 379 S HN 0.620 nan 8.310 nan 0.000 0.495 380 L N 2.858 124.033 121.223 -0.081 0.000 2.622 380 L HA 0.028 4.368 4.340 -0.001 0.000 0.233 380 L C 2.105 178.926 176.870 -0.082 0.000 1.156 380 L CA 0.352 55.143 54.840 -0.081 0.000 0.866 380 L CB -0.722 41.282 42.059 -0.091 0.000 0.980 380 L HN 0.761 nan 8.230 nan 0.000 0.448 381 M N -1.088 118.469 119.600 -0.072 0.000 2.349 381 M HA -0.026 4.454 4.480 -0.001 0.000 0.266 381 M C 1.478 177.750 176.300 -0.047 0.000 1.076 381 M CA 0.923 56.189 55.300 -0.057 0.000 1.126 381 M CB -0.073 32.508 32.600 -0.032 0.000 1.392 381 M HN 0.218 nan 8.290 nan 0.000 0.440 389 T N 0.312 114.597 114.554 -0.447 0.000 3.051 389 T HA -0.031 4.319 4.350 -0.001 0.000 0.269 389 T C 0.971 175.539 174.700 -0.219 0.000 1.127 389 T CA 0.859 62.746 62.100 -0.354 0.000 1.107 389 T CB -0.596 68.080 68.868 -0.321 0.000 0.898 389 T HN 0.314 nan 8.240 nan 0.000 0.517 390 Y N 1.078 121.470 120.300 0.153 0.000 2.487 390 Y HA 0.251 4.801 4.550 -0.001 0.000 0.339 390 Y C 0.529 176.583 175.900 0.258 0.000 1.191 390 Y CA -0.658 57.576 58.100 0.224 0.000 1.279 390 Y CB -0.676 37.861 38.460 0.129 0.000 1.122 390 Y HN 0.064 nan 8.280 nan 0.000 0.500 391 L N 1.461 122.822 121.223 0.231 0.000 2.290 391 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 391 L C 0.689 177.434 176.870 -0.208 0.000 1.078 391 L CA -0.664 54.199 54.840 0.038 0.000 0.815 391 L CB 0.365 42.391 42.059 -0.054 0.000 1.162 391 L HN 0.258 nan 8.230 nan 0.000 0.435 392 A N 6.942 129.543 122.820 -0.364 0.000 2.445 392 A HA 0.391 4.711 4.320 -0.001 0.000 0.242 392 A C -1.419 175.722 177.584 -0.737 0.000 1.075 392 A CA -0.878 50.652 52.037 -0.844 0.000 0.777 392 A CB -0.064 18.689 19.000 -0.413 0.000 1.013 392 A HN 0.647 nan 8.150 nan 0.000 0.493 393 P HA -0.205 nan 4.420 nan 0.000 0.215 393 P C 1.347 178.445 177.300 -0.337 0.000 1.153 393 P CA 1.682 64.431 63.100 -0.586 0.000 0.853 393 P CB 0.109 31.473 31.700 -0.560 0.000 0.788 394 E N -0.095 119.933 120.200 -0.287 0.000 2.150 394 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 394 E C 1.410 177.908 176.600 -0.170 0.000 0.985 394 E CA 1.304 57.597 56.400 -0.179 0.000 0.814 394 E CB -1.195 28.428 29.700 -0.129 0.000 0.752 394 E HN 0.112 nan 8.360 nan 0.000 0.466 395 V N 1.484 121.274 119.914 -0.207 0.000 3.636 395 V HA 0.010 4.129 4.120 -0.001 0.000 0.279 395 V C 1.893 177.886 176.094 -0.169 0.000 1.263 395 V CA 0.557 62.746 62.300 -0.184 0.000 1.182 395 V CB -0.685 31.018 31.823 -0.201 0.000 0.955 395 V HN 0.198 nan 8.190 nan 0.000 0.443 396 L N -1.325 119.792 121.223 -0.177 0.000 2.547 396 L HA 0.222 4.562 4.340 -0.001 0.000 0.218 396 L C 1.033 177.834 176.870 -0.115 0.000 1.048 396 L CA 0.260 55.011 54.840 -0.149 0.000 0.859 396 L CB 0.306 42.258 42.059 -0.179 0.000 1.128 396 L HN 0.151 nan 8.230 nan 0.000 0.483 403 G N -1.547 107.276 108.800 0.040 0.000 2.237 403 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.153 403 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.153 403 G C -0.103 174.787 174.900 -0.017 0.000 1.039 403 G CA 0.453 45.545 45.100 -0.013 0.000 0.719 403 G HN 1.034 nan 8.290 nan 0.000 0.491 404 Y N 0.291 120.583 120.300 -0.013 0.000 2.707 404 Y HA 0.307 4.856 4.550 -0.001 0.000 0.249 404 Y C 1.325 177.220 175.900 -0.008 0.000 1.166 404 Y CA -0.436 57.662 58.100 -0.003 0.000 1.184 404 Y CB 0.332 38.789 38.460 -0.005 0.000 1.240 404 Y HN 0.425 nan 8.280 nan 0.000 0.547 405 N N 0.754 119.542 118.700 0.148 0.000 2.317 405 N HA -0.002 4.737 4.740 -0.001 0.000 0.245 405 N C 0.987 176.515 175.510 0.030 0.000 1.294 405 N CA -0.225 52.861 53.050 0.059 0.000 0.924 405 N CB 0.774 39.278 38.487 0.029 0.000 1.186 405 N HN 0.311 nan 8.380 nan 0.000 0.495 406 R N 0.795 121.246 120.500 -0.081 0.000 2.127 406 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 406 R C 1.880 178.193 176.300 0.021 0.000 1.134 406 R CA 1.403 57.374 56.100 -0.215 0.000 0.975 406 R CB -0.844 29.156 30.300 -0.501 0.000 0.865 406 R HN 0.613 nan 8.270 nan 0.000 0.447 407 A N 1.294 124.151 122.820 0.063 0.000 2.076 407 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 407 A C 2.328 180.030 177.584 0.197 0.000 1.160 407 A CA 1.402 53.521 52.037 0.137 0.000 0.653 407 A CB -0.552 18.513 19.000 0.108 0.000 0.801 407 A HN 0.212 nan 8.150 nan 0.000 0.455 408 V N 0.039 120.055 119.914 0.170 0.000 2.427 408 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 408 V C 1.874 178.145 176.094 0.294 0.000 1.051 408 V CA 2.704 65.127 62.300 0.205 0.000 1.048 408 V CB -0.549 31.357 31.823 0.137 0.000 0.666 408 V HN 0.543 nan 8.190 nan 0.000 0.456 409 D N -0.618 119.951 120.400 0.281 0.000 2.144 409 D HA -0.124 4.516 4.640 -0.001 0.000 0.200 409 D C 2.189 178.640 176.300 0.252 0.000 0.978 409 D CA 1.657 55.825 54.000 0.279 0.000 0.833 409 D CB -0.378 40.644 40.800 0.370 0.000 0.961 409 D HN 0.561 nan 8.370 nan 0.000 0.470 410 C N 0.740 120.210 119.300 0.283 0.000 2.432 410 C HA -0.127 4.333 4.460 -0.001 0.000 0.277 410 C C 2.540 177.695 174.990 0.276 0.000 1.249 410 C CA 0.019 59.196 59.018 0.266 0.000 1.725 410 C CB -1.167 26.739 27.740 0.277 0.000 2.028 410 C HN 0.533 nan 8.230 nan 0.000 0.477 411 W N 1.752 123.139 121.300 0.145 0.000 2.302 411 W HA -0.238 4.422 4.660 -0.000 0.000 0.320 411 W C 2.326 178.936 176.519 0.152 0.000 1.241 411 W CA 2.166 59.589 57.345 0.130 0.000 1.264 411 W CB -0.783 28.738 29.460 0.102 0.000 1.154 411 W HN 0.310 nan 8.180 nan 0.000 0.483 412 S N 1.274 117.123 115.700 0.248 0.000 2.359 412 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 412 S C 1.962 176.611 174.600 0.081 0.000 1.035 412 S CA 1.816 60.113 58.200 0.162 0.000 1.018 412 S CB -0.764 62.552 63.200 0.193 0.000 0.876 412 S HN 0.284 nan 8.310 nan 0.000 0.448 413 L N 0.809 122.104 121.223 0.119 0.000 2.131 413 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 413 L C 2.716 179.745 176.870 0.265 0.000 1.092 413 L CA 1.147 56.120 54.840 0.223 0.000 0.759 413 L CB -1.225 40.954 42.059 0.200 0.000 0.903 413 L HN 0.425 nan 8.230 nan 0.000 0.435 414 G N -0.082 108.760 108.800 0.070 0.000 2.446 414 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 414 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 414 G C 1.577 176.368 174.900 -0.181 0.000 1.168 414 G CA 1.035 46.065 45.100 -0.116 0.000 0.771 414 G HN 0.209 nan 8.290 nan 0.000 0.551 415 V N 1.235 120.996 119.914 -0.254 0.000 2.407 415 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 415 V C 2.789 178.907 176.094 0.039 0.000 1.055 415 V CA 1.522 63.716 62.300 -0.177 0.000 1.049 415 V CB -0.409 31.321 31.823 -0.154 0.000 0.662 415 V HN 0.407 nan 8.190 nan 0.000 0.455 416 I N -0.661 119.976 120.570 0.111 0.000 2.179 416 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 416 I C 2.447 178.629 176.117 0.108 0.000 1.088 416 I CA 1.486 62.883 61.300 0.161 0.000 1.357 416 I CB -0.372 37.738 38.000 0.184 0.000 1.051 416 I HN 0.258 nan 8.210 nan 0.000 0.409 417 L N 0.164 121.399 121.223 0.021 0.000 2.012 417 L HA -0.290 4.049 4.340 -0.001 0.000 0.210 417 L C 2.662 179.439 176.870 -0.154 0.000 1.073 417 L CA 1.918 56.613 54.840 -0.242 0.000 0.748 417 L CB -0.410 41.222 42.059 -0.712 0.000 0.891 417 L HN 0.197 nan 8.230 nan 0.000 0.431 418 F N 0.641 120.454 119.950 -0.228 0.000 2.065 418 F HA -0.337 4.190 4.527 -0.001 0.000 0.298 418 F C 2.313 177.981 175.800 -0.219 0.000 1.112 418 F CA 2.092 59.994 58.000 -0.164 0.000 1.212 418 F CB -0.141 38.708 39.000 -0.251 0.000 0.975 418 F HN -0.015 nan 8.300 nan 0.000 0.476 419 I N -0.826 119.845 120.570 0.170 0.000 2.208 419 I HA -0.376 3.793 4.170 -0.001 0.000 0.245 419 I C 2.557 178.635 176.117 -0.066 0.000 1.097 419 I CA 1.134 62.469 61.300 0.058 0.000 1.363 419 I CB -0.729 37.337 38.000 0.111 0.000 1.051 419 I HN 0.323 nan 8.210 nan 0.000 0.413 420 C N 0.504 119.771 119.300 -0.054 0.000 2.436 420 C HA -0.132 4.327 4.460 -0.001 0.000 0.277 420 C C 2.736 177.615 174.990 -0.185 0.000 1.241 420 C CA 0.710 59.690 59.018 -0.064 0.000 1.721 420 C CB -0.928 26.821 27.740 0.015 0.000 2.043 420 C HN 0.437 nan 8.230 nan 0.000 0.472 421 L N 1.308 122.342 121.223 -0.316 0.000 2.056 421 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 421 L C 2.714 179.175 176.870 -0.683 0.000 1.078 421 L CA 2.090 56.640 54.840 -0.484 0.000 0.749 421 L CB -0.656 41.035 42.059 -0.614 0.000 0.901 421 L HN 0.507 nan 8.230 nan 0.000 0.433 422 S N -1.158 114.034 115.700 -0.846 0.000 2.441 422 S HA 0.140 4.610 4.470 -0.001 0.000 0.224 422 S C 1.658 176.042 174.600 -0.360 0.000 1.043 422 S CA 0.549 58.205 58.200 -0.907 0.000 0.948 422 S CB 0.486 62.892 63.200 -1.323 0.000 0.810 422 S HN 0.489 nan 8.310 nan 0.000 0.504 423 G N 0.563 109.219 108.800 -0.239 0.000 2.157 423 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.248 423 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.248 423 G C -0.118 174.836 174.900 0.090 0.000 0.979 423 G CA 0.417 45.479 45.100 -0.063 0.000 0.650 423 G HN 1.232 nan 8.290 nan 0.000 0.529 424 Y N -1.336 118.970 120.300 0.010 0.000 2.588 424 Y HA 0.839 5.388 4.550 -0.001 0.000 0.343 424 Y C -2.891 173.144 175.900 0.225 0.000 1.065 424 Y CA -2.953 55.206 58.100 0.098 0.000 1.038 424 Y CB 1.227 39.742 38.460 0.092 0.000 1.297 424 Y HN 0.060 nan 8.280 nan 0.000 0.467 425 P HA 0.203 nan 4.420 nan 0.000 0.278 425 P C -2.361 174.819 177.300 -0.199 0.000 1.238 425 P CA -1.841 61.265 63.100 0.009 0.000 0.794 425 P CB 1.451 33.187 31.700 0.060 0.000 0.955 426 P HA 0.034 nan 4.420 nan 0.000 0.233 426 P C -0.437 176.185 177.300 -1.130 0.000 1.167 426 P CA 1.052 63.255 63.100 -1.496 0.000 0.770 426 P CB 0.057 30.366 31.700 -2.319 0.000 0.837 427 F N -0.065 119.831 119.950 -0.090 0.000 2.581 427 F HA 0.497 5.023 4.527 -0.001 0.000 0.311 427 F C 0.011 175.843 175.800 0.054 0.000 1.113 427 F CA -0.587 57.425 58.000 0.020 0.000 0.935 427 F CB 2.084 41.086 39.000 0.003 0.000 1.232 427 F HN -0.245 nan 8.300 nan 0.000 0.445 428 S N 0.301 116.169 115.700 0.280 0.000 2.578 428 S HA 0.362 4.832 4.470 -0.001 0.000 0.285 428 S C -0.344 174.385 174.600 0.215 0.000 1.126 428 S CA -1.019 57.287 58.200 0.177 0.000 0.878 428 S CB 1.678 64.935 63.200 0.095 0.000 1.091 428 S HN 0.512 nan 8.310 nan 0.000 0.450 429 E N 1.428 121.689 120.200 0.102 0.000 2.031 429 E HA -0.022 4.328 4.350 -0.001 0.000 0.193 429 E C 0.963 177.683 176.600 0.200 0.000 0.994 429 E CA 1.851 58.322 56.400 0.119 0.000 0.800 429 E CB -0.412 29.321 29.700 0.054 0.000 0.752 429 E HN 0.755 nan 8.360 nan 0.000 0.447 430 H N -1.054 118.042 119.070 0.043 0.000 2.828 430 H HA -0.245 4.311 4.556 -0.001 0.000 0.088 430 H C 0.781 176.124 175.328 0.025 0.000 0.590 430 H CA 2.200 58.267 56.048 0.032 0.000 1.697 430 H CB -0.723 29.057 29.762 0.030 0.000 1.949 430 H HN 0.127 nan 8.280 nan 0.000 0.926 431 R N -1.273 119.327 120.500 0.167 0.000 3.270 431 R HA 0.279 4.619 4.340 -0.001 0.000 0.252 431 R C 1.415 177.755 176.300 0.066 0.000 1.331 431 R CA 0.184 56.338 56.100 0.089 0.000 1.028 431 R CB 0.357 30.701 30.300 0.074 0.000 1.450 431 R HN 0.141 nan 8.270 nan 0.000 0.471 432 T N 1.795 116.376 114.554 0.045 0.000 2.778 432 T HA -0.210 4.139 4.350 -0.001 0.000 0.269 432 T C 0.530 175.251 174.700 0.035 0.000 1.050 432 T CA 1.370 63.490 62.100 0.034 0.000 1.137 432 T CB -0.381 68.501 68.868 0.023 0.000 0.860 432 T HN 0.517 nan 8.240 nan 0.000 0.468 433 Q N 2.846 122.669 119.800 0.039 0.000 2.597 433 Q HA 0.269 4.608 4.340 -0.001 0.000 0.291 433 Q C -0.423 175.606 176.000 0.048 0.000 1.304 433 Q CA -0.398 55.426 55.803 0.036 0.000 1.015 433 Q CB -1.116 27.639 28.738 0.029 0.000 1.354 433 Q HN 0.158 nan 8.270 nan 0.000 0.477 434 V N 0.619 120.556 119.914 0.039 0.000 3.607 434 V HA -0.258 3.862 4.120 -0.001 0.000 0.511 434 V C 0.444 176.570 176.094 0.053 0.000 0.682 434 V CA 0.929 63.254 62.300 0.042 0.000 2.061 434 V CB -1.237 30.615 31.823 0.048 0.000 2.480 434 V HN 0.960 nan 8.190 nan 0.000 0.511 435 S N 3.797 119.518 115.700 0.035 0.000 2.573 435 S HA 0.343 4.813 4.470 -0.001 0.000 0.277 435 S C 1.044 175.666 174.600 0.036 0.000 1.346 435 S CA 0.224 58.442 58.200 0.030 0.000 1.034 435 S CB 1.054 64.259 63.200 0.009 0.000 0.879 435 S HN 1.116 nan 8.310 nan 0.000 0.528 436 L N 4.083 125.328 121.223 0.037 0.000 2.046 436 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 436 L C 2.257 179.099 176.870 -0.046 0.000 1.077 436 L CA 1.713 56.573 54.840 0.034 0.000 0.747 436 L CB -0.330 41.750 42.059 0.035 0.000 0.896 436 L HN 0.754 nan 8.230 nan 0.000 0.432 437 K N -0.464 119.903 120.400 -0.055 0.000 2.365 437 K HA -0.095 4.224 4.320 -0.001 0.000 0.199 437 K C 1.330 177.874 176.600 -0.094 0.000 1.045 437 K CA 1.006 57.237 56.287 -0.094 0.000 0.962 437 K CB 0.013 32.470 32.500 -0.071 0.000 0.759 437 K HN 0.412 nan 8.250 nan 0.000 0.469 438 D N 0.498 120.866 120.400 -0.053 0.000 2.216 438 D HA -0.066 4.573 4.640 -0.001 0.000 0.208 438 D C 1.737 178.022 176.300 -0.025 0.000 0.960 438 D CA 0.747 54.725 54.000 -0.038 0.000 0.861 438 D CB 0.119 40.912 40.800 -0.012 0.000 0.985 438 D HN 0.161 nan 8.370 nan 0.000 0.493 439 Q N 0.377 120.181 119.800 0.006 0.000 2.061 439 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 439 Q C 2.377 178.392 176.000 0.026 0.000 0.984 439 Q CA 1.054 56.915 55.803 0.096 0.000 0.846 439 Q CB -0.073 28.819 28.738 0.256 0.000 0.902 439 Q HN 0.324 nan 8.270 nan 0.000 0.421 440 I N 0.239 120.636 120.570 -0.287 0.000 2.179 440 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 440 I C 2.248 178.241 176.117 -0.208 0.000 1.088 440 I CA 1.411 62.415 61.300 -0.493 0.000 1.357 440 I CB -0.516 37.109 38.000 -0.624 0.000 1.051 440 I HN 0.242 nan 8.210 nan 0.000 0.409 441 T N 0.001 114.451 114.554 -0.173 0.000 2.746 441 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 441 T C 2.005 176.671 174.700 -0.057 0.000 1.039 441 T CA 1.715 63.736 62.100 -0.132 0.000 1.142 441 T CB -0.468 68.334 68.868 -0.111 0.000 0.866 441 T HN 0.526 nan 8.240 nan 0.000 0.444 442 S N 0.710 116.403 115.700 -0.013 0.000 2.453 442 S HA 0.262 4.732 4.470 -0.001 0.000 0.231 442 S C 2.094 176.734 174.600 0.067 0.000 1.005 442 S CA 0.810 59.021 58.200 0.019 0.000 0.949 442 S CB -0.586 62.627 63.200 0.022 0.000 0.774 442 S HN 0.835 nan 8.310 nan 0.000 0.510 443 G N 1.284 110.165 108.800 0.135 0.000 2.176 443 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.253 443 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.253 443 G C 0.013 175.096 174.900 0.305 0.000 0.979 443 G CA 0.137 45.401 45.100 0.274 0.000 0.641 443 G HN 0.513 nan 8.290 nan 0.000 0.530 444 K N 1.418 121.924 120.400 0.176 0.000 2.166 444 K HA 0.293 4.613 4.320 -0.001 0.000 0.273 444 K C 0.545 177.207 176.600 0.105 0.000 1.095 444 K CA -0.116 56.181 56.287 0.017 0.000 0.985 444 K CB -0.201 32.291 32.500 -0.013 0.000 1.172 444 K HN 0.649 nan 8.250 nan 0.000 0.401 445 Y N -0.271 120.071 120.300 0.071 0.000 2.300 445 Y HA 0.207 4.756 4.550 -0.001 0.000 0.328 445 Y C 0.375 176.224 175.900 -0.085 0.000 1.270 445 Y CA -1.542 56.413 58.100 -0.242 0.000 1.352 445 Y CB 0.250 38.408 38.460 -0.505 0.000 1.286 445 Y HN 0.320 nan 8.280 nan 0.000 0.536 446 N N 1.686 120.427 118.700 0.069 0.000 2.431 446 N HA 0.081 4.820 4.740 -0.001 0.000 0.265 446 N C -1.934 173.941 175.510 0.608 0.000 1.184 446 N CA -0.120 53.091 53.050 0.269 0.000 0.943 446 N CB -0.229 38.431 38.487 0.288 0.000 1.080 446 N HN 0.639 nan 8.380 nan 0.000 0.477 447 F N 5.729 125.838 119.950 0.266 0.000 2.430 447 F HA 0.485 5.012 4.527 -0.000 0.000 0.362 447 F C -0.765 175.179 175.800 0.239 0.000 1.103 447 F CA -0.972 57.201 58.000 0.288 0.000 1.045 447 F CB 0.458 39.483 39.000 0.042 0.000 1.276 447 F HN 0.360 nan 8.300 nan 0.000 0.444 448 I N 9.324 129.884 120.570 -0.016 0.000 2.281 448 I HA 0.240 4.410 4.170 -0.001 0.000 0.293 448 I C -1.472 174.487 176.117 -0.264 0.000 1.085 448 I CA -1.752 59.469 61.300 -0.131 0.000 1.257 448 I CB 0.908 38.783 38.000 -0.207 0.000 1.430 448 I HN 0.426 nan 8.210 nan 0.000 0.489 449 P HA -0.190 nan 4.420 nan 0.000 0.216 449 P C 0.990 178.249 177.300 -0.069 0.000 1.150 449 P CA 1.453 64.452 63.100 -0.169 0.000 0.837 449 P CB 0.173 31.917 31.700 0.072 0.000 0.786 450 E N -0.363 119.796 120.200 -0.069 0.000 2.153 450 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 450 E C 1.989 178.534 176.600 -0.093 0.000 0.988 450 E CA 0.883 57.245 56.400 -0.063 0.000 0.811 450 E CB -0.894 28.765 29.700 -0.068 0.000 0.746 450 E HN 0.085 nan 8.360 nan 0.000 0.466 451 V N 0.271 120.106 119.914 -0.133 0.000 2.302 451 V HA -0.166 3.953 4.120 -0.001 0.000 0.243 451 V C 1.655 177.563 176.094 -0.310 0.000 1.036 451 V CA 1.580 63.744 62.300 -0.226 0.000 1.020 451 V CB -0.588 31.096 31.823 -0.232 0.000 0.657 451 V HN 0.361 nan 8.190 nan 0.000 0.453 452 W N 0.190 121.336 121.300 -0.256 0.000 2.721 452 W HA 0.142 4.802 4.660 -0.000 0.000 0.245 452 W C 2.372 178.811 176.519 -0.133 0.000 1.276 452 W CA 0.745 57.942 57.345 -0.247 0.000 1.342 452 W CB -0.519 28.714 29.460 -0.379 0.000 1.135 452 W HN 0.203 nan 8.180 nan 0.000 0.654 453 A N 1.085 123.931 122.820 0.043 0.000 1.972 453 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 453 A C 1.548 179.137 177.584 0.009 0.000 1.169 453 A CA 1.651 53.710 52.037 0.038 0.000 0.635 453 A CB -0.649 18.356 19.000 0.008 0.000 0.810 453 A HN 0.508 nan 8.150 nan 0.000 0.446 454 E N -0.317 119.856 120.200 -0.045 0.000 2.723 454 E HA 0.446 4.795 4.350 -0.001 0.000 0.219 454 E C -1.067 175.484 176.600 -0.083 0.000 1.060 454 E CA -0.323 56.044 56.400 -0.055 0.000 1.291 454 E CB 0.230 29.890 29.700 -0.066 0.000 1.265 454 E HN 0.101 nan 8.360 nan 0.000 0.438 455 V N 1.617 121.501 119.914 -0.050 0.000 2.577 455 V HA 0.198 4.318 4.120 -0.001 0.000 0.303 455 V C 0.327 176.443 176.094 0.036 0.000 1.042 455 V CA -0.929 61.340 62.300 -0.053 0.000 0.872 455 V CB 1.780 33.507 31.823 -0.160 0.000 0.998 455 V HN 0.520 nan 8.190 nan 0.000 0.423 456 S N 2.920 118.644 115.700 0.040 0.000 2.559 456 S HA 0.033 4.503 4.470 -0.001 0.000 0.282 456 S C 0.978 175.602 174.600 0.041 0.000 1.336 456 S CA 0.401 58.642 58.200 0.068 0.000 1.037 456 S CB 0.511 63.798 63.200 0.144 0.000 0.853 456 S HN 0.781 nan 8.310 nan 0.000 0.523 457 E N 2.065 122.298 120.200 0.056 0.000 2.085 457 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 457 E C 2.122 178.729 176.600 0.012 0.000 0.994 457 E CA 1.663 58.085 56.400 0.037 0.000 0.801 457 E CB -0.158 29.569 29.700 0.045 0.000 0.743 457 E HN 0.799 nan 8.360 nan 0.000 0.453 458 K N 0.765 121.204 120.400 0.065 0.000 2.097 458 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 458 K C 2.308 178.846 176.600 -0.104 0.000 1.049 458 K CA 1.174 57.551 56.287 0.150 0.000 0.933 458 K CB -0.291 32.402 32.500 0.323 0.000 0.717 458 K HN 0.042 nan 8.250 nan 0.000 0.442 459 A N 2.749 125.260 122.820 -0.514 0.000 1.865 459 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 459 A C 2.260 179.472 177.584 -0.619 0.000 1.191 459 A CA 1.234 52.572 52.037 -1.166 0.000 0.623 459 A CB -0.785 17.579 19.000 -1.060 0.000 0.826 459 A HN 0.299 nan 8.150 nan 0.000 0.444 460 L N -0.585 120.468 121.223 -0.284 0.000 2.083 460 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 460 L C 2.263 178.939 176.870 -0.324 0.000 1.083 460 L CA 2.429 57.105 54.840 -0.272 0.000 0.752 460 L CB -0.404 41.570 42.059 -0.141 0.000 0.899 460 L HN 0.573 nan 8.230 nan 0.000 0.433 461 D N -0.421 119.846 120.400 -0.222 0.000 2.144 461 D HA -0.222 4.418 4.640 -0.001 0.000 0.200 461 D C 2.328 178.429 176.300 -0.331 0.000 0.978 461 D CA 0.872 54.776 54.000 -0.161 0.000 0.833 461 D CB 0.017 40.842 40.800 0.042 0.000 0.961 461 D HN 0.278 nan 8.370 nan 0.000 0.470 462 L N -0.024 120.851 121.223 -0.580 0.000 1.994 462 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 462 L C 2.300 178.822 176.870 -0.581 0.000 1.071 462 L CA 1.140 55.447 54.840 -0.888 0.000 0.745 462 L CB -0.394 41.133 42.059 -0.886 0.000 0.892 462 L HN 0.057 nan 8.230 nan 0.000 0.431 463 V N 0.193 119.792 119.914 -0.525 0.000 2.282 463 V HA -0.372 3.748 4.120 -0.001 0.000 0.249 463 V C 2.581 178.442 176.094 -0.388 0.000 1.057 463 V CA 2.010 64.051 62.300 -0.431 0.000 1.032 463 V CB -0.705 30.867 31.823 -0.418 0.000 0.645 463 V HN 0.450 nan 8.190 nan 0.000 0.447 464 K N 0.041 120.210 120.400 -0.385 0.000 2.020 464 K HA -0.223 4.097 4.320 -0.001 0.000 0.212 464 K C 2.205 178.682 176.600 -0.204 0.000 1.050 464 K CA 1.754 57.880 56.287 -0.268 0.000 0.929 464 K CB -0.270 32.111 32.500 -0.200 0.000 0.714 464 K HN 0.427 nan 8.250 nan 0.000 0.443 465 K N 0.342 120.550 120.400 -0.320 0.000 2.362 465 K HA -0.094 4.226 4.320 -0.001 0.000 0.200 465 K C 1.767 178.232 176.600 -0.225 0.000 1.046 465 K CA 0.455 56.517 56.287 -0.375 0.000 0.952 465 K CB 0.070 32.016 32.500 -0.923 0.000 0.753 465 K HN 0.016 nan 8.250 nan 0.000 0.466 466 L N 0.208 121.313 121.223 -0.196 0.000 2.416 466 L HA 0.077 4.416 4.340 -0.001 0.000 0.216 466 L C 1.140 178.039 176.870 0.049 0.000 1.098 466 L CA 1.146 55.977 54.840 -0.016 0.000 0.840 466 L CB 0.221 42.247 42.059 -0.056 0.000 0.981 466 L HN 0.047 nan 8.230 nan 0.000 0.462 467 L N -0.234 120.976 121.223 -0.021 0.000 2.912 467 L HA 0.225 4.564 4.340 -0.001 0.000 0.240 467 L C -0.240 176.863 176.870 0.389 0.000 1.262 467 L CA -0.511 54.367 54.840 0.062 0.000 1.058 467 L CB 0.305 42.221 42.059 -0.240 0.000 1.383 467 L HN -0.191 nan 8.230 nan 0.000 0.512 468 V N 0.136 120.240 119.914 0.316 0.000 2.572 468 V HA -0.031 4.088 4.120 -0.001 0.000 0.291 468 V C 1.634 177.890 176.094 0.270 0.000 1.039 468 V CA -0.044 62.412 62.300 0.261 0.000 1.055 468 V CB 1.633 33.568 31.823 0.187 0.000 0.969 468 V HN 0.145 nan 8.190 nan 0.000 0.482 469 V N 2.674 122.695 119.914 0.178 0.000 2.343 469 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 469 V C 1.113 177.206 176.094 -0.002 0.000 1.051 469 V CA 1.738 64.065 62.300 0.044 0.000 1.036 469 V CB -0.501 31.339 31.823 0.029 0.000 0.654 469 V HN 1.049 nan 8.190 nan 0.000 0.451 470 D N 1.032 121.456 120.400 0.039 0.000 2.339 470 D HA 0.107 4.747 4.640 -0.001 0.000 0.256 470 D C -1.204 175.128 176.300 0.053 0.000 1.214 470 D CA -1.771 52.246 54.000 0.028 0.000 0.877 470 D CB 1.422 42.244 40.800 0.037 0.000 1.111 470 D HN 0.112 nan 8.370 nan 0.000 0.478 471 P HA -0.143 nan 4.420 nan 0.000 0.219 471 P C 1.098 178.440 177.300 0.070 0.000 1.150 471 P CA 0.846 63.979 63.100 0.055 0.000 0.814 471 P CB 0.319 32.029 31.700 0.017 0.000 0.787 472 K N 0.281 120.712 120.400 0.051 0.000 2.147 472 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 472 K C 2.043 178.686 176.600 0.071 0.000 1.049 472 K CA 1.459 57.776 56.287 0.050 0.000 0.936 472 K CB -0.644 31.876 32.500 0.034 0.000 0.722 472 K HN 0.013 nan 8.250 nan 0.000 0.446 473 A N -0.008 122.866 122.820 0.089 0.000 2.147 473 A HA 0.095 4.414 4.320 -0.001 0.000 0.211 473 A C 0.799 178.491 177.584 0.179 0.000 1.160 473 A CA -0.143 51.965 52.037 0.117 0.000 0.781 473 A CB -0.135 18.926 19.000 0.102 0.000 0.842 473 A HN 0.177 nan 8.150 nan 0.000 0.475 474 R N -0.435 120.176 120.500 0.185 0.000 2.623 474 R HA 0.195 4.535 4.340 -0.001 0.000 0.271 474 R C -0.894 175.599 176.300 0.322 0.000 1.043 474 R CA -0.364 55.889 56.100 0.254 0.000 1.083 474 R CB 0.033 30.480 30.300 0.245 0.000 0.974 474 R HN 0.195 nan 8.270 nan 0.000 0.436 475 F N 1.856 121.876 119.950 0.118 0.000 2.595 475 F HA -0.031 4.496 4.527 -0.001 0.000 0.359 475 F C 1.044 176.919 175.800 0.125 0.000 1.147 475 F CA 0.586 58.656 58.000 0.117 0.000 1.341 475 F CB 0.637 39.706 39.000 0.116 0.000 1.104 475 F HN 0.549 nan 8.300 nan 0.000 0.603 476 T N -1.400 113.210 114.554 0.094 0.000 2.912 476 T HA 0.289 4.639 4.350 -0.001 0.000 0.280 476 T C 1.270 176.044 174.700 0.124 0.000 0.989 476 T CA -0.037 62.126 62.100 0.104 0.000 0.995 476 T CB 1.113 70.002 68.868 0.035 0.000 1.077 476 T HN 0.635 nan 8.240 nan 0.000 0.531 477 T N -0.296 114.340 114.554 0.137 0.000 2.720 477 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 477 T C 1.667 176.405 174.700 0.064 0.000 1.037 477 T CA 1.450 63.608 62.100 0.096 0.000 1.144 477 T CB -0.600 68.298 68.868 0.050 0.000 0.864 477 T HN 0.791 nan 8.240 nan 0.000 0.444 478 E N 2.121 122.345 120.200 0.041 0.000 2.051 478 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 478 E C 2.131 178.731 176.600 0.001 0.000 0.991 478 E CA 1.382 57.794 56.400 0.019 0.000 0.799 478 E CB -0.560 29.143 29.700 0.006 0.000 0.748 478 E HN 0.672 nan 8.360 nan 0.000 0.449 479 E N 1.243 121.384 120.200 -0.099 0.000 2.085 479 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 479 E C 2.144 178.742 176.600 -0.003 0.000 0.994 479 E CA 1.211 57.425 56.400 -0.311 0.000 0.801 479 E CB -0.199 28.943 29.700 -0.929 0.000 0.743 479 E HN 0.353 nan 8.360 nan 0.000 0.453 480 A N 0.976 123.955 122.820 0.265 0.000 1.933 480 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 480 A C 2.141 179.966 177.584 0.401 0.000 1.175 480 A CA 1.083 53.437 52.037 0.529 0.000 0.628 480 A CB -0.559 18.705 19.000 0.441 0.000 0.814 480 A HN 0.152 nan 8.150 nan 0.000 0.444 481 L N -1.148 120.218 121.223 0.238 0.000 2.291 481 L HA -0.081 4.258 4.340 -0.001 0.000 0.214 481 L C 2.524 179.527 176.870 0.221 0.000 1.120 481 L CA 0.777 55.738 54.840 0.201 0.000 0.799 481 L CB -0.236 41.877 42.059 0.090 0.000 0.925 481 L HN 0.329 nan 8.230 nan 0.000 0.446 482 R N -1.790 118.838 120.500 0.212 0.000 2.276 482 R HA 0.011 4.351 4.340 -0.001 0.000 0.196 482 R C 0.718 177.168 176.300 0.251 0.000 0.961 482 R CA -0.117 56.093 56.100 0.183 0.000 1.024 482 R CB -0.163 30.204 30.300 0.111 0.000 0.940 482 R HN 0.291 nan 8.270 nan 0.000 0.480 483 H N 2.193 121.437 119.070 0.290 0.000 2.886 483 H HA 0.019 4.575 4.556 -0.001 0.000 0.329 483 H C -1.689 173.793 175.328 0.256 0.000 1.044 483 H CA -1.432 54.812 56.048 0.327 0.000 1.456 483 H CB 1.504 31.507 29.762 0.401 0.000 1.464 483 H HN -0.185 nan 8.280 nan 0.000 0.573 484 P HA -0.240 nan 4.420 nan 0.000 0.220 484 P C 1.370 178.786 177.300 0.193 0.000 1.155 484 P CA 1.590 64.665 63.100 -0.042 0.000 0.880 484 P CB -0.226 31.365 31.700 -0.183 0.000 0.790 485 W N -0.009 121.439 121.300 0.247 0.000 2.338 485 W HA -0.124 4.535 4.660 -0.001 0.000 0.304 485 W C 1.737 178.363 176.519 0.178 0.000 1.212 485 W CA 1.398 58.888 57.345 0.243 0.000 1.264 485 W CB -0.987 28.650 29.460 0.295 0.000 1.142 485 W HN -0.170 nan 8.180 nan 0.000 0.512 486 L N 0.621 121.993 121.223 0.247 0.000 2.591 486 L HA 0.057 4.396 4.340 -0.001 0.000 0.228 486 L C 0.871 177.760 176.870 0.031 0.000 1.133 486 L CA 0.349 55.227 54.840 0.063 0.000 0.880 486 L CB -0.628 41.594 42.059 0.271 0.000 1.033 486 L HN -0.288 nan 8.230 nan 0.000 0.450 487 Q N 1.182 121.014 119.800 0.052 0.000 3.004 487 Q HA 0.094 4.434 4.340 -0.001 0.000 0.256 487 Q C -0.629 175.346 176.000 -0.041 0.000 1.387 487 Q CA 0.340 56.156 55.803 0.021 0.000 0.962 487 Q CB -0.467 28.295 28.738 0.041 0.000 1.676 487 Q HN 0.033 nan 8.270 nan 0.000 0.568 488 D N 0.766 121.108 120.400 -0.097 0.000 2.381 488 D HA 0.064 4.704 4.640 -0.001 0.000 0.245 488 D C -0.047 176.162 176.300 -0.151 0.000 1.297 488 D CA -0.062 53.854 54.000 -0.139 0.000 0.931 488 D CB 0.680 41.346 40.800 -0.223 0.000 1.334 488 D HN 0.288 nan 8.370 nan 0.000 0.535 489 E N 0.965 121.108 120.200 -0.096 0.000 2.338 489 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 489 E C 0.750 177.299 176.600 -0.086 0.000 1.007 489 E CA 0.294 56.644 56.400 -0.084 0.000 0.849 489 E CB 0.617 30.291 29.700 -0.042 0.000 0.774 489 E HN 0.381 nan 8.360 nan 0.000 0.506 490 D N 1.435 121.781 120.400 -0.090 0.000 2.097 490 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 490 D C 2.125 178.370 176.300 -0.093 0.000 0.989 490 D CA 1.421 55.374 54.000 -0.078 0.000 0.827 490 D CB 0.033 40.788 40.800 -0.075 0.000 0.966 490 D HN 0.267 nan 8.370 nan 0.000 0.456 491 M N -0.504 119.010 119.600 -0.142 0.000 2.288 491 M HA 0.073 4.552 4.480 -0.001 0.000 0.266 491 M C 1.829 178.030 176.300 -0.165 0.000 1.072 491 M CA 1.271 56.477 55.300 -0.158 0.000 1.132 491 M CB -0.080 32.383 32.600 -0.228 0.000 1.386 491 M HN -0.286 nan 8.290 nan 0.000 0.432 492 K N 0.399 120.659 120.400 -0.233 0.000 2.147 492 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 492 K C 2.359 178.958 176.600 -0.002 0.000 1.049 492 K CA 1.382 57.540 56.287 -0.215 0.000 0.936 492 K CB -0.175 32.189 32.500 -0.227 0.000 0.722 492 K HN 0.414 nan 8.250 nan 0.000 0.446 493 R N 0.981 121.466 120.500 -0.026 0.000 2.092 493 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 493 R C 2.039 178.341 176.300 0.004 0.000 1.119 493 R CA 1.307 57.403 56.100 -0.007 0.000 0.970 493 R CB 0.079 30.366 30.300 -0.021 0.000 0.864 493 R HN 0.054 nan 8.270 nan 0.000 0.440 494 K N -0.427 119.977 120.400 0.007 0.000 2.063 494 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 494 K C 1.853 178.502 176.600 0.082 0.000 1.048 494 K CA 1.617 57.920 56.287 0.027 0.000 0.928 494 K CB -0.232 32.278 32.500 0.016 0.000 0.713 494 K HN 0.090 nan 8.250 nan 0.000 0.442 495 F N 2.234 122.162 119.950 -0.037 0.000 2.113 495 F HA -0.213 4.313 4.527 -0.001 0.000 0.297 495 F C 2.237 178.053 175.800 0.027 0.000 1.103 495 F CA 1.417 59.428 58.000 0.018 0.000 1.248 495 F CB -0.274 38.748 39.000 0.037 0.000 0.999 495 F HN -0.003 nan 8.300 nan 0.000 0.475 496 Q N 0.593 120.283 119.800 -0.184 0.000 2.077 496 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 496 Q C 1.977 177.856 176.000 -0.201 0.000 0.989 496 Q CA 1.902 57.550 55.803 -0.259 0.000 0.853 496 Q CB -1.000 27.685 28.738 -0.088 0.000 0.907 496 Q HN 0.456 nan 8.270 nan 0.000 0.418 497 D N 0.408 120.744 120.400 -0.107 0.000 2.133 497 D HA -0.130 4.510 4.640 -0.001 0.000 0.195 497 D C 2.070 178.319 176.300 -0.086 0.000 0.997 497 D CA 0.840 54.796 54.000 -0.073 0.000 0.840 497 D CB -0.185 40.595 40.800 -0.034 0.000 0.947 497 D HN 0.205 nan 8.370 nan 0.000 0.452 498 L N 0.070 121.236 121.223 -0.095 0.000 2.217 498 L HA -0.068 4.272 4.340 -0.001 0.000 0.211 498 L C 2.404 179.197 176.870 -0.128 0.000 1.107 498 L CA 0.287 55.086 54.840 -0.069 0.000 0.783 498 L CB -0.160 41.904 42.059 0.009 0.000 0.919 498 L HN 0.060 nan 8.230 nan 0.000 0.442 499 L N -1.084 119.987 121.223 -0.255 0.000 2.201 499 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 499 L C 1.193 177.975 176.870 -0.147 0.000 1.105 499 L CA 0.452 55.141 54.840 -0.250 0.000 0.775 499 L CB -0.341 41.490 42.059 -0.379 0.000 0.913 499 L HN 0.093 nan 8.230 nan 0.000 0.440 500 S N 0.914 116.542 115.700 -0.120 0.000 4.120 500 S HA 0.423 4.892 4.470 -0.001 0.000 0.215 500 S C 0.314 174.882 174.600 -0.054 0.000 1.347 500 S CA 0.276 58.430 58.200 -0.077 0.000 0.889 500 S CB -0.521 62.641 63.200 -0.065 0.000 1.585 500 S HN 0.494 nan 8.310 nan 0.000 0.447 501 E N 0.000 120.170 120.200 -0.050 0.000 2.725 501 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 501 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 501 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440