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 3gh7_1_A DATA FIRST_RESID -16 DATA SEQUENCE HHHHSSGLVP RGSHMAXXXX XXXXXXXXXT SQPSILPKPV SYTVGSGQFV DATA SEQUENCE LTKNASIFVA GNNVGETDEL FNIGQALAKK LNASTGYTIS VVKSNQPTAG DATA SEQUENCE SIYLTTVGGN AALGNEGYDL ITTSNQVTLT ANKPEGVFRG NQTLLQLLPA DATA SEQUENCE GIEKNTVVSG VQWVIPHSNI SDKPEYEYRG LMLDVARHFF TVDEVKRQID DATA SEQUENCE LASQYKINKF HMHLSDDQGW RIEIKSWPDL IEIGSKGQVG GGPGGYYTQE DATA SEQUENCE QFKDIVSYAA ERYIEVIPEI DMPGHTNAAL ASYGELNPDG KRKAMRTDTA DATA SEQUENCE VGYSTLMPRA EITYQFVEDV ISELAAISPS PYIHLGGDES NATSAADYDY DATA SEQUENCE FFGRVTAIAN SYGKKVVGWD PSDTSSGATS DSVLQNWTCS ASTGTAAKAK DATA SEQUENCE GMKVIVSPAN AYLDMKYYSD SPIGLQWRGF VNTNRAYNWD PTDCIKGANI DATA SEQUENCE YGVESTLWTE TFVTQDHLDY MLYPKLLSNA EVGWTARGDR NWDDFKERLI DATA SEQUENCE EHTPRLQNKG IKFFADPIV 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 -16 H HA 0.000 nan 4.556 nan 0.000 0.296 -16 H C 0.000 174.925 175.328 -0.672 0.000 0.993 -16 H CA 0.000 55.843 56.048 -0.341 0.000 1.023 -16 H CB 0.000 29.658 29.762 -0.174 0.000 1.292 -15 H N 2.125 121.026 119.070 -0.281 0.000 2.469 -15 H HA 0.406 4.962 4.556 0.001 0.000 0.342 -15 H C -0.115 174.970 175.328 -0.405 0.000 1.115 -15 H CA -0.386 55.501 56.048 -0.268 0.000 1.204 -15 H CB 1.806 31.532 29.762 -0.061 0.000 1.492 -15 H HN 0.496 nan 8.280 nan 0.000 0.499 -14 H N 1.807 121.025 119.070 0.246 0.000 2.928 -14 H HA 0.284 4.841 4.556 0.001 0.000 0.371 -14 H C -0.089 175.378 175.328 0.232 0.000 1.186 -14 H CA -0.612 55.549 56.048 0.188 0.000 1.134 -14 H CB 2.923 32.741 29.762 0.094 0.000 1.824 -14 H HN 0.811 nan 8.280 nan 0.000 0.554 -13 H N -1.124 118.091 119.070 0.241 0.000 3.037 -13 H HA 0.418 4.975 4.556 0.001 0.000 0.355 -13 H C -1.154 174.272 175.328 0.164 0.000 1.263 -13 H CA -0.752 55.400 56.048 0.173 0.000 1.129 -13 H CB 1.451 31.298 29.762 0.142 0.000 1.861 -13 H HN 0.611 nan 8.280 nan 0.000 0.546 -12 S N 0.994 116.791 115.700 0.161 0.000 2.690 -12 S HA 0.449 4.919 4.470 0.001 0.000 0.291 -12 S C -0.056 174.706 174.600 0.269 0.000 1.138 -12 S CA -0.903 57.367 58.200 0.116 0.000 1.013 -12 S CB 1.644 64.898 63.200 0.090 0.000 1.053 -12 S HN 0.584 nan 8.310 nan 0.000 0.539 -11 S N 0.508 116.337 115.700 0.215 0.000 2.545 -11 S HA 0.626 5.096 4.470 0.001 0.000 0.275 -11 S C 0.579 175.302 174.600 0.204 0.000 1.299 -11 S CA -0.284 58.090 58.200 0.289 0.000 1.048 -11 S CB 0.414 63.831 63.200 0.362 0.000 0.938 -11 S HN 0.949 nan 8.310 nan 0.000 0.496 -10 G N 1.834 110.759 108.800 0.207 0.000 2.705 -10 G HA2 0.594 4.554 3.960 0.001 0.000 0.299 -10 G HA3 0.594 4.554 3.960 0.001 0.000 0.299 -10 G C -0.580 174.413 174.900 0.155 0.000 1.315 -10 G CA -0.916 44.275 45.100 0.153 0.000 1.045 -10 G HN 0.648 nan 8.290 nan 0.000 0.517 -9 L N 0.169 121.458 121.223 0.111 0.000 2.461 -9 L HA 0.147 4.487 4.340 0.001 0.000 0.272 -9 L C 0.348 177.254 176.870 0.059 0.000 1.197 -9 L CA -0.530 54.358 54.840 0.079 0.000 0.836 -9 L CB 1.059 43.125 42.059 0.012 0.000 1.105 -9 L HN 0.046 nan 8.230 nan 0.000 0.477 -8 V N 3.455 123.391 119.914 0.035 0.000 2.521 -8 V HA 0.077 4.198 4.120 0.001 0.000 0.286 -8 V C -1.855 174.206 176.094 -0.054 0.000 1.034 -8 V CA -1.234 61.061 62.300 -0.010 0.000 1.045 -8 V CB 0.459 32.217 31.823 -0.109 0.000 0.974 -8 V HN 0.651 nan 8.190 nan 0.000 0.480 -7 P HA 0.123 nan 4.420 nan 0.000 0.262 -7 P C 0.383 177.639 177.300 -0.074 0.000 1.182 -7 P CA 0.075 63.152 63.100 -0.038 0.000 0.761 -7 P CB 0.212 31.904 31.700 -0.014 0.000 0.795 -6 R N 0.593 121.054 120.500 -0.065 0.000 3.919 -6 R HA -0.125 4.215 4.340 0.001 0.000 0.412 -6 R C 0.737 176.977 176.300 -0.100 0.000 1.102 -6 R CA 1.123 57.181 56.100 -0.070 0.000 1.082 -6 R CB -2.718 27.547 30.300 -0.058 0.000 1.671 -6 R HN 0.994 nan 8.270 nan 0.000 0.540 -5 G N -0.618 108.109 108.800 -0.122 0.000 2.541 -5 G HA2 -0.163 3.798 3.960 0.001 0.000 0.686 -5 G HA3 -0.163 3.798 3.960 0.001 0.000 0.686 -5 G C -0.448 174.329 174.900 -0.204 0.000 1.286 -5 G CA -0.018 45.001 45.100 -0.134 0.000 0.894 -5 G HN 0.516 nan 8.290 nan 0.000 0.575 -4 S N -0.997 114.601 115.700 -0.170 0.000 2.552 -4 S HA 0.191 4.661 4.470 0.001 0.000 0.289 -4 S C 1.536 176.034 174.600 -0.169 0.000 1.304 -4 S CA 0.850 58.949 58.200 -0.168 0.000 1.063 -4 S CB 0.173 63.273 63.200 -0.167 0.000 0.848 -4 S HN 0.692 nan 8.310 nan 0.000 0.499 -3 H N 3.683 122.729 119.070 -0.040 0.000 2.491 -3 H HA 0.047 4.603 4.556 0.001 0.000 0.290 -3 H C 1.648 176.954 175.328 -0.036 0.000 1.050 -3 H CA 1.735 57.760 56.048 -0.039 0.000 1.309 -3 H CB -0.030 29.701 29.762 -0.051 0.000 1.392 -3 H HN 0.589 nan 8.280 nan 0.000 0.554 -2 M N 0.196 119.835 119.600 0.066 0.000 2.659 -2 M HA 0.101 4.582 4.480 0.001 0.000 0.243 -2 M C 1.073 177.457 176.300 0.140 0.000 1.111 -2 M CA -0.049 55.297 55.300 0.076 0.000 1.070 -2 M CB 0.341 32.976 32.600 0.058 0.000 1.525 -2 M HN 0.215 nan 8.290 nan 0.000 0.517 14 S N 0.147 115.860 115.700 0.022 0.000 2.604 14 S HA 0.486 4.956 4.470 0.001 0.000 0.296 14 S C -2.293 172.333 174.600 0.043 0.000 1.097 14 S CA -0.447 57.774 58.200 0.036 0.000 0.883 14 S CB 1.893 65.130 63.200 0.063 0.000 1.081 14 S HN 0.549 nan 8.310 nan 0.000 0.448 15 Q N 3.570 123.391 119.800 0.034 0.000 2.932 15 Q HA 0.402 4.742 4.340 0.001 0.000 0.248 15 Q C -2.652 173.363 176.000 0.025 0.000 0.982 15 Q CA -1.790 54.033 55.803 0.032 0.000 0.730 15 Q CB 0.826 29.566 28.738 0.004 0.000 1.249 15 Q HN 0.386 nan 8.270 nan 0.000 0.476 16 P HA 0.008 nan 4.420 nan 0.000 0.267 16 P C -0.883 176.394 177.300 -0.038 0.000 1.200 16 P CA 0.051 63.151 63.100 -0.000 0.000 0.772 16 P CB 1.008 32.709 31.700 0.002 0.000 0.855 17 S N 2.378 118.053 115.700 -0.041 0.000 2.130 17 S HA 0.399 4.869 4.470 0.001 0.000 0.165 17 S C -0.362 174.265 174.600 0.044 0.000 1.677 17 S CA -0.605 57.607 58.200 0.019 0.000 1.227 17 S CB -0.829 62.419 63.200 0.080 0.000 1.115 17 S HN 0.222 nan 8.310 nan 0.000 0.452 18 I N 4.086 124.603 120.570 -0.089 0.000 2.337 18 I HA 0.417 4.587 4.170 0.001 0.000 0.291 18 I C -0.319 175.762 176.117 -0.061 0.000 1.046 18 I CA -0.223 61.009 61.300 -0.114 0.000 1.324 18 I CB 0.956 38.814 38.000 -0.237 0.000 1.409 18 I HN 0.364 nan 8.210 nan 0.000 0.494 19 L N 9.068 130.271 121.223 -0.034 0.000 2.476 19 L HA 0.524 4.865 4.340 0.001 0.000 0.269 19 L C -2.557 174.340 176.870 0.046 0.000 0.965 19 L CA -1.560 53.288 54.840 0.014 0.000 0.845 19 L CB 2.622 44.617 42.059 -0.105 0.000 1.259 19 L HN 0.294 nan 8.230 nan 0.000 0.403 20 P HA 0.046 nan 4.420 nan 0.000 0.272 20 P C -1.293 176.028 177.300 0.035 0.000 1.230 20 P CA -0.368 62.761 63.100 0.048 0.000 0.788 20 P CB 0.486 32.192 31.700 0.011 0.000 0.949 21 K N 3.422 123.912 120.400 0.150 0.000 2.447 21 K HA 0.090 4.410 4.320 0.001 0.000 0.281 21 K C -2.064 174.651 176.600 0.193 0.000 1.031 21 K CA -1.193 55.176 56.287 0.138 0.000 1.019 21 K CB -0.270 32.334 32.500 0.174 0.000 0.918 21 K HN 0.319 nan 8.250 nan 0.000 0.476 22 P HA 0.001 nan 4.420 nan 0.000 0.278 22 P C 0.742 178.146 177.300 0.173 0.000 1.258 22 P CA -0.451 62.773 63.100 0.207 0.000 0.811 22 P CB 0.927 32.694 31.700 0.113 0.000 1.063 23 V N 0.044 120.042 119.914 0.140 0.000 2.332 23 V HA -0.152 3.969 4.120 0.001 0.000 0.248 23 V C 1.343 177.475 176.094 0.063 0.000 1.055 23 V CA 2.582 64.920 62.300 0.063 0.000 1.038 23 V CB -0.930 30.889 31.823 -0.006 0.000 0.651 23 V HN 0.880 nan 8.190 nan 0.000 0.450 24 S N -1.844 113.900 115.700 0.075 0.000 2.556 24 S HA 0.652 5.122 4.470 0.001 0.000 0.271 24 S C -1.459 173.252 174.600 0.185 0.000 1.135 24 S CA -0.649 57.611 58.200 0.100 0.000 0.858 24 S CB 2.422 65.652 63.200 0.051 0.000 1.114 24 S HN 0.265 nan 8.310 nan 0.000 0.468 25 Y N 1.412 121.726 120.300 0.025 0.000 2.298 25 Y HA 0.552 5.102 4.550 0.001 0.000 0.322 25 Y C -0.990 174.927 175.900 0.029 0.000 1.138 25 Y CA -0.186 57.933 58.100 0.031 0.000 1.127 25 Y CB 1.389 39.872 38.460 0.038 0.000 1.178 25 Y HN 1.171 nan 8.280 nan 0.000 0.428 26 T N 3.366 117.744 114.554 -0.294 0.000 2.893 26 T HA 0.747 5.098 4.350 0.001 0.000 0.291 26 T C -1.026 173.432 174.700 -0.402 0.000 1.028 26 T CA -0.630 61.263 62.100 -0.346 0.000 0.995 26 T CB 1.418 70.206 68.868 -0.132 0.000 1.051 26 T HN 1.106 nan 8.240 nan 0.000 0.470 27 V N 0.288 119.996 119.914 -0.343 0.000 2.628 27 V HA 0.990 5.110 4.120 0.001 0.000 0.306 27 V C 0.103 176.153 176.094 -0.074 0.000 1.045 27 V CA -0.017 62.174 62.300 -0.181 0.000 0.905 27 V CB 1.351 33.069 31.823 -0.175 0.000 0.997 27 V HN 1.354 nan 8.190 nan 0.000 0.436 28 G N 3.051 111.851 108.800 -0.000 0.000 3.107 28 G HA2 0.660 4.620 3.960 0.001 0.000 0.232 28 G HA3 0.660 4.620 3.960 0.001 0.000 0.232 28 G C -0.207 174.649 174.900 -0.072 0.000 1.339 28 G CA -0.195 44.862 45.100 -0.072 0.000 1.033 28 G HN 1.526 nan 8.290 nan 0.000 0.567 29 S N -1.373 114.232 115.700 -0.158 0.000 2.586 29 S HA 0.724 5.195 4.470 0.001 0.000 0.274 29 S C 0.491 175.053 174.600 -0.064 0.000 1.281 29 S CA 0.445 58.590 58.200 -0.091 0.000 1.035 29 S CB 0.964 64.111 63.200 -0.087 0.000 0.962 29 S HN 2.532 nan 8.310 nan 0.000 0.512 30 G N 1.163 109.981 108.800 0.030 0.000 2.655 30 G HA2 0.238 4.198 3.960 0.001 0.000 0.680 30 G HA3 0.238 4.198 3.960 0.001 0.000 0.680 30 G C -1.138 173.861 174.900 0.165 0.000 1.302 30 G CA -0.293 44.865 45.100 0.096 0.000 0.872 30 G HN 1.581 nan 8.290 nan 0.000 0.540 31 Q N -1.768 118.133 119.800 0.168 0.000 2.472 31 Q HA 0.696 5.036 4.340 0.001 0.000 0.281 31 Q C -1.401 174.711 176.000 0.187 0.000 0.997 31 Q CA -1.151 54.756 55.803 0.173 0.000 0.828 31 Q CB 1.867 30.677 28.738 0.121 0.000 1.443 31 Q HN 1.383 nan 8.270 nan 0.000 0.390 32 F N 1.690 121.673 119.950 0.054 0.000 2.399 32 F HA 0.639 5.166 4.527 0.001 0.000 0.334 32 F C -1.193 174.647 175.800 0.067 0.000 1.097 32 F CA -0.585 57.442 58.000 0.044 0.000 1.076 32 F CB 1.506 40.519 39.000 0.023 0.000 1.162 32 F HN 0.404 nan 8.300 nan 0.000 0.495 33 V N 7.405 126.936 119.914 -0.639 0.000 2.409 33 V HA 0.268 4.388 4.120 0.001 0.000 0.291 33 V C -0.612 175.118 176.094 -0.607 0.000 1.020 33 V CA -0.888 61.188 62.300 -0.374 0.000 0.848 33 V CB 1.303 33.008 31.823 -0.197 0.000 0.990 33 V HN 0.678 nan 8.190 nan 0.000 0.430 34 L N 6.494 127.692 121.223 -0.042 0.000 2.325 34 L HA 0.547 4.888 4.340 0.001 0.000 0.284 34 L C 0.670 177.686 176.870 0.244 0.000 1.089 34 L CA 0.897 55.849 54.840 0.187 0.000 0.836 34 L CB 0.906 43.213 42.059 0.413 0.000 1.184 34 L HN 0.957 nan 8.230 nan 0.000 0.444 35 T N 0.748 115.330 114.554 0.047 0.000 2.927 35 T HA 0.372 4.722 4.350 0.001 0.000 0.286 35 T C 0.915 175.266 174.700 -0.583 0.000 1.040 35 T CA -0.286 61.746 62.100 -0.114 0.000 1.010 35 T CB 1.113 69.900 68.868 -0.135 0.000 1.177 35 T HN 0.669 nan 8.240 nan 0.000 0.546 36 K N 0.423 120.215 120.400 -1.013 0.000 2.360 36 K HA -0.041 4.279 4.320 0.001 0.000 0.201 36 K C 0.900 177.214 176.600 -0.476 0.000 1.046 36 K CA 0.994 56.539 56.287 -1.236 0.000 0.945 36 K CB -0.307 31.736 32.500 -0.761 0.000 0.750 36 K HN 0.369 nan 8.250 nan 0.000 0.464 37 N N 1.041 119.569 118.700 -0.286 0.000 2.280 37 N HA 0.100 4.841 4.740 0.001 0.000 0.192 37 N C -0.153 175.328 175.510 -0.049 0.000 1.109 37 N CA 0.292 53.266 53.050 -0.127 0.000 0.855 37 N CB 0.635 39.069 38.487 -0.088 0.000 0.974 37 N HN 0.302 nan 8.380 nan 0.000 0.482 38 A N 0.530 123.325 122.820 -0.042 0.000 2.498 38 A HA 0.401 4.721 4.320 0.001 0.000 0.239 38 A C 0.423 178.059 177.584 0.087 0.000 1.068 38 A CA 0.231 52.313 52.037 0.075 0.000 0.766 38 A CB 0.362 19.446 19.000 0.140 0.000 1.003 38 A HN 0.106 nan 8.150 nan 0.000 0.497 39 S N 0.433 116.227 115.700 0.157 0.000 2.600 39 S HA 0.632 5.103 4.470 0.001 0.000 0.300 39 S C -0.421 174.285 174.600 0.177 0.000 1.087 39 S CA -0.373 57.887 58.200 0.100 0.000 0.965 39 S CB 1.233 64.439 63.200 0.010 0.000 1.089 39 S HN 0.551 nan 8.310 nan 0.000 0.496 40 I N 2.347 122.952 120.570 0.058 0.000 2.321 40 I HA 0.358 4.529 4.170 0.001 0.000 0.291 40 I C -1.169 175.002 176.117 0.090 0.000 0.998 40 I CA -0.229 61.138 61.300 0.111 0.000 1.227 40 I CB 0.575 38.578 38.000 0.005 0.000 1.368 40 I HN 0.416 nan 8.210 nan 0.000 0.466 41 F N 6.104 126.140 119.950 0.143 0.000 2.421 41 F HA 0.566 5.094 4.527 0.001 0.000 0.337 41 F C 0.168 176.124 175.800 0.259 0.000 1.105 41 F CA -0.708 57.421 58.000 0.215 0.000 1.049 41 F CB 1.826 40.964 39.000 0.230 0.000 1.139 41 F HN 0.127 nan 8.300 nan 0.000 0.479 42 V N 0.447 120.574 119.914 0.355 0.000 2.735 42 V HA 0.997 5.118 4.120 0.001 0.000 0.310 42 V C -0.990 175.242 176.094 0.230 0.000 1.061 42 V CA -1.053 61.376 62.300 0.216 0.000 0.913 42 V CB 1.333 33.252 31.823 0.160 0.000 1.005 42 V HN 1.032 nan 8.190 nan 0.000 0.428 43 A N 2.725 125.614 122.820 0.114 0.000 2.466 43 A HA 0.940 5.261 4.320 0.001 0.000 0.284 43 A C -0.101 177.506 177.584 0.038 0.000 1.049 43 A CA 0.112 52.223 52.037 0.124 0.000 0.760 43 A CB 1.138 20.283 19.000 0.241 0.000 1.274 43 A HN 1.888 nan 8.150 nan 0.000 0.412 44 G N 0.151 108.981 108.800 0.050 0.000 2.820 44 G HA2 0.470 4.430 3.960 0.001 0.000 0.291 44 G HA3 0.470 4.430 3.960 0.001 0.000 0.291 44 G C 0.175 175.096 174.900 0.034 0.000 1.323 44 G CA -0.576 44.541 45.100 0.029 0.000 1.055 44 G HN 0.622 nan 8.290 nan 0.000 0.520 45 N N -0.036 118.680 118.700 0.026 0.000 2.494 45 N HA 0.049 4.789 4.740 0.001 0.000 0.182 45 N C 0.384 175.910 175.510 0.026 0.000 1.076 45 N CA 0.542 53.607 53.050 0.026 0.000 0.908 45 N CB 0.096 38.595 38.487 0.020 0.000 0.967 45 N HN 0.609 nan 8.380 nan 0.000 0.449 46 N N -1.927 116.790 118.700 0.027 0.000 2.934 46 N HA 0.075 4.816 4.740 0.001 0.000 0.253 46 N C 0.695 176.219 175.510 0.024 0.000 1.466 46 N CA -0.474 52.590 53.050 0.023 0.000 0.858 46 N CB 1.526 40.025 38.487 0.019 0.000 1.459 46 N HN -0.153 nan 8.380 nan 0.000 0.532 47 V N -2.237 117.687 119.914 0.016 0.000 2.407 47 V HA 0.000 4.120 4.120 0.001 0.000 0.248 47 V C 2.142 178.243 176.094 0.011 0.000 1.055 47 V CA 2.274 64.579 62.300 0.009 0.000 1.049 47 V CB -1.338 30.483 31.823 -0.003 0.000 0.662 47 V HN 0.821 nan 8.190 nan 0.000 0.455 48 G N -0.288 108.521 108.800 0.015 0.000 2.402 48 G HA2 -0.259 3.701 3.960 0.001 0.000 0.216 48 G HA3 -0.259 3.701 3.960 0.001 0.000 0.216 48 G C 1.542 176.463 174.900 0.034 0.000 1.162 48 G CA 0.877 45.989 45.100 0.020 0.000 0.777 48 G HN 0.653 nan 8.290 nan 0.000 0.539 49 E N -0.128 120.093 120.200 0.036 0.000 2.072 49 E HA -0.100 4.250 4.350 0.001 0.000 0.191 49 E C 2.541 179.174 176.600 0.056 0.000 0.985 49 E CA 1.366 57.792 56.400 0.045 0.000 0.801 49 E CB -0.093 29.628 29.700 0.035 0.000 0.750 49 E HN 0.339 nan 8.360 nan 0.000 0.452 50 T N 1.255 115.840 114.554 0.052 0.000 2.720 50 T HA -0.161 4.189 4.350 0.001 0.000 0.268 50 T C 1.171 175.931 174.700 0.099 0.000 1.037 50 T CA 1.482 63.625 62.100 0.072 0.000 1.144 50 T CB -0.369 68.534 68.868 0.059 0.000 0.864 50 T HN 0.210 nan 8.240 nan 0.000 0.444 51 D N 0.680 121.118 120.400 0.064 0.000 2.149 51 D HA -0.085 4.555 4.640 0.001 0.000 0.198 51 D C 2.109 178.498 176.300 0.148 0.000 0.990 51 D CA 0.934 54.980 54.000 0.077 0.000 0.839 51 D CB -0.264 40.547 40.800 0.018 0.000 0.948 51 D HN 0.540 nan 8.370 nan 0.000 0.460 52 E N 0.136 120.404 120.200 0.115 0.000 2.072 52 E HA -0.090 4.261 4.350 0.001 0.000 0.191 52 E C 2.252 178.937 176.600 0.141 0.000 0.985 52 E CA 0.362 56.837 56.400 0.124 0.000 0.801 52 E CB -0.009 29.761 29.700 0.116 0.000 0.750 52 E HN 0.206 nan 8.360 nan 0.000 0.452 53 L N 0.213 121.510 121.223 0.123 0.000 2.131 53 L HA -0.152 4.189 4.340 0.001 0.000 0.210 53 L C 2.414 179.358 176.870 0.122 0.000 1.092 53 L CA 0.894 55.793 54.840 0.099 0.000 0.759 53 L CB -0.464 41.635 42.059 0.067 0.000 0.903 53 L HN 0.234 nan 8.230 nan 0.000 0.435 54 F N 1.392 121.353 119.950 0.018 0.000 2.134 54 F HA -0.242 4.286 4.527 0.001 0.000 0.299 54 F C 2.412 178.216 175.800 0.007 0.000 1.097 54 F CA 1.599 59.603 58.000 0.007 0.000 1.264 54 F CB -0.143 38.858 39.000 0.001 0.000 1.001 54 F HN 0.134 nan 8.300 nan 0.000 0.479 55 N N 0.946 119.711 118.700 0.108 0.000 2.120 55 N HA -0.184 4.557 4.740 0.001 0.000 0.188 55 N C 2.027 177.513 175.510 -0.041 0.000 1.024 55 N CA 1.837 54.890 53.050 0.006 0.000 0.852 55 N CB -0.502 38.022 38.487 0.062 0.000 1.003 55 N HN 0.382 nan 8.380 nan 0.000 0.424 56 I N 0.683 121.269 120.570 0.027 0.000 2.179 56 I HA -0.175 3.995 4.170 0.001 0.000 0.242 56 I C 2.450 178.547 176.117 -0.035 0.000 1.088 56 I CA 1.285 62.623 61.300 0.063 0.000 1.357 56 I CB -0.678 37.393 38.000 0.117 0.000 1.051 56 I HN 0.142 nan 8.210 nan 0.000 0.409 57 G N -0.020 108.719 108.800 -0.102 0.000 2.469 57 G HA2 -0.270 3.690 3.960 0.001 0.000 0.219 57 G HA3 -0.270 3.690 3.960 0.001 0.000 0.219 57 G C 1.566 176.332 174.900 -0.223 0.000 1.150 57 G CA 0.545 45.547 45.100 -0.163 0.000 0.763 57 G HN 0.419 nan 8.290 nan 0.000 0.561 58 Q N 0.113 119.720 119.800 -0.321 0.000 2.119 58 Q HA 0.006 4.347 4.340 0.001 0.000 0.201 58 Q C 3.049 178.952 176.000 -0.161 0.000 0.972 58 Q CA 1.086 56.716 55.803 -0.288 0.000 0.847 58 Q CB -0.257 28.271 28.738 -0.350 0.000 0.903 58 Q HN 0.493 nan 8.270 nan 0.000 0.433 59 A N 1.082 123.834 122.820 -0.114 0.000 1.902 59 A HA -0.191 4.130 4.320 0.001 0.000 0.217 59 A C 2.070 179.605 177.584 -0.082 0.000 1.181 59 A CA 1.257 53.252 52.037 -0.069 0.000 0.623 59 A CB -0.637 18.362 19.000 -0.002 0.000 0.818 59 A HN 0.350 nan 8.150 nan 0.000 0.443 60 L N -0.236 120.929 121.223 -0.096 0.000 2.017 60 L HA -0.055 4.286 4.340 0.001 0.000 0.208 60 L C 2.659 179.455 176.870 -0.123 0.000 1.073 60 L CA 2.267 57.033 54.840 -0.124 0.000 0.745 60 L CB -0.773 41.206 42.059 -0.132 0.000 0.894 60 L HN 0.335 nan 8.230 nan 0.000 0.432 61 A N -0.437 122.313 122.820 -0.118 0.000 1.908 61 A HA -0.290 4.031 4.320 0.001 0.000 0.218 61 A C 2.458 179.982 177.584 -0.101 0.000 1.181 61 A CA 2.068 54.042 52.037 -0.104 0.000 0.627 61 A CB -0.716 18.218 19.000 -0.111 0.000 0.818 61 A HN 0.543 nan 8.150 nan 0.000 0.445 62 K N -0.037 120.303 120.400 -0.100 0.000 2.044 62 K HA -0.217 4.103 4.320 0.001 0.000 0.210 62 K C 2.013 178.552 176.600 -0.101 0.000 1.049 62 K CA 1.894 58.129 56.287 -0.087 0.000 0.927 62 K CB -0.192 32.264 32.500 -0.074 0.000 0.713 62 K HN 0.483 nan 8.250 nan 0.000 0.443 63 K N 0.452 120.782 120.400 -0.116 0.000 2.025 63 K HA -0.095 4.226 4.320 0.001 0.000 0.207 63 K C 2.261 178.751 176.600 -0.183 0.000 1.049 63 K CA 1.311 57.515 56.287 -0.138 0.000 0.933 63 K CB -0.165 32.247 32.500 -0.146 0.000 0.714 63 K HN 0.178 nan 8.250 nan 0.000 0.438 64 L N 1.151 122.258 121.223 -0.193 0.000 2.046 64 L HA -0.209 4.132 4.340 0.001 0.000 0.208 64 L C 1.901 178.597 176.870 -0.290 0.000 1.077 64 L CA 1.476 56.161 54.840 -0.259 0.000 0.747 64 L CB -0.631 41.316 42.059 -0.187 0.000 0.896 64 L HN 0.291 nan 8.230 nan 0.000 0.432 65 N N -0.147 118.444 118.700 -0.183 0.000 2.244 65 N HA -0.141 4.599 4.740 0.001 0.000 0.183 65 N C 1.927 177.334 175.510 -0.172 0.000 1.016 65 N CA 0.885 53.846 53.050 -0.150 0.000 0.866 65 N CB -0.143 38.302 38.487 -0.070 0.000 0.980 65 N HN 0.314 nan 8.380 nan 0.000 0.430 66 A N 0.778 123.503 122.820 -0.159 0.000 1.972 66 A HA -0.150 4.170 4.320 0.001 0.000 0.219 66 A C 2.299 179.790 177.584 -0.155 0.000 1.169 66 A CA 1.889 53.848 52.037 -0.129 0.000 0.635 66 A CB -0.422 18.516 19.000 -0.103 0.000 0.810 66 A HN 0.424 nan 8.150 nan 0.000 0.446 67 S N -1.292 114.261 115.700 -0.244 0.000 2.468 67 S HA -0.081 4.389 4.470 0.001 0.000 0.226 67 S C 1.907 176.296 174.600 -0.352 0.000 1.051 67 S CA 1.239 59.284 58.200 -0.257 0.000 0.943 67 S CB -0.941 62.071 63.200 -0.313 0.000 0.810 67 S HN 0.707 nan 8.310 nan 0.000 0.509 68 T N -1.594 112.574 114.554 -0.644 0.000 2.985 68 T HA 0.362 4.713 4.350 0.001 0.000 0.266 68 T C 1.823 176.190 174.700 -0.555 0.000 1.076 68 T CA 1.019 62.586 62.100 -0.887 0.000 1.135 68 T CB -0.852 67.047 68.868 -1.616 0.000 0.890 68 T HN 1.263 nan 8.240 nan 0.000 0.480 69 G N 0.585 109.191 108.800 -0.323 0.000 2.148 69 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 69 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 69 G C -0.052 174.867 174.900 0.033 0.000 0.981 69 G CA 0.293 45.329 45.100 -0.106 0.000 0.670 69 G HN 0.581 nan 8.290 nan 0.000 0.528 70 Y N 0.479 120.747 120.300 -0.053 0.000 2.282 70 Y HA 0.559 5.109 4.550 0.001 0.000 0.335 70 Y C 1.586 177.460 175.900 -0.044 0.000 1.335 70 Y CA -0.484 57.592 58.100 -0.039 0.000 1.529 70 Y CB 0.403 38.833 38.460 -0.051 0.000 1.429 70 Y HN 0.320 nan 8.280 nan 0.000 0.563 71 T N -1.290 113.355 114.554 0.153 0.000 3.514 71 T HA 0.471 4.822 4.350 0.001 0.000 0.259 71 T C -0.340 174.381 174.700 0.035 0.000 1.466 71 T CA -0.467 61.669 62.100 0.060 0.000 1.562 71 T CB -1.354 67.534 68.868 0.034 0.000 0.924 71 T HN 0.353 nan 8.240 nan 0.000 0.678 72 I N 3.415 124.013 120.570 0.048 0.000 2.668 72 I HA 0.184 4.354 4.170 0.001 0.000 0.285 72 I C 1.057 177.160 176.117 -0.024 0.000 1.168 72 I CA 0.242 61.554 61.300 0.020 0.000 1.424 72 I CB 0.467 38.490 38.000 0.039 0.000 1.377 72 I HN 0.661 nan 8.210 nan 0.000 0.560 73 S N 5.774 121.452 115.700 -0.037 0.000 2.704 73 S HA 0.784 5.254 4.470 0.001 0.000 0.305 73 S C -0.597 173.940 174.600 -0.104 0.000 1.107 73 S CA -0.865 57.296 58.200 -0.066 0.000 0.993 73 S CB 2.114 65.290 63.200 -0.039 0.000 1.110 73 S HN 0.279 nan 8.310 nan 0.000 0.534 74 V N 0.938 120.773 119.914 -0.133 0.000 2.628 74 V HA 0.691 4.812 4.120 0.001 0.000 0.306 74 V C -0.754 175.348 176.094 0.013 0.000 1.045 74 V CA -0.647 61.555 62.300 -0.165 0.000 0.905 74 V CB 1.567 33.114 31.823 -0.461 0.000 0.997 74 V HN 0.815 nan 8.190 nan 0.000 0.436 75 V N 3.851 123.707 119.914 -0.096 0.000 2.638 75 V HA 0.403 4.523 4.120 0.001 0.000 0.306 75 V C -0.256 175.837 176.094 -0.002 0.000 1.052 75 V CA -1.078 61.122 62.300 -0.166 0.000 0.885 75 V CB 2.150 33.543 31.823 -0.716 0.000 0.999 75 V HN 0.839 nan 8.190 nan 0.000 0.424 76 K N 3.099 123.542 120.400 0.071 0.000 2.219 76 K HA 0.588 4.909 4.320 0.001 0.000 0.280 76 K C -0.233 176.438 176.600 0.118 0.000 1.104 76 K CA 0.149 56.498 56.287 0.103 0.000 0.925 76 K CB 0.928 33.430 32.500 0.004 0.000 1.261 76 K HN 0.643 nan 8.250 nan 0.000 0.445 77 S N 2.001 117.845 115.700 0.240 0.000 2.556 77 S HA 0.119 4.589 4.470 0.001 0.000 0.280 77 S C -0.790 174.047 174.600 0.394 0.000 1.141 77 S CA -0.964 57.418 58.200 0.303 0.000 0.883 77 S CB 0.651 64.086 63.200 0.391 0.000 1.103 77 S HN 0.696 nan 8.310 nan 0.000 0.453 78 N N 2.883 121.729 118.700 0.243 0.000 2.295 78 N HA 0.135 4.876 4.740 0.001 0.000 0.221 78 N C -0.336 175.106 175.510 -0.114 0.000 1.129 78 N CA -0.199 52.961 53.050 0.182 0.000 0.836 78 N CB 0.037 38.649 38.487 0.208 0.000 1.040 78 N HN 0.672 nan 8.380 nan 0.000 0.494 79 Q N 1.400 121.129 119.800 -0.119 0.000 2.769 79 Q HA 0.313 4.654 4.340 0.001 0.000 0.375 79 Q C -2.378 173.237 176.000 -0.641 0.000 0.996 79 Q CA -1.715 53.924 55.803 -0.272 0.000 1.042 79 Q CB 1.274 29.955 28.738 -0.094 0.000 1.329 79 Q HN 0.330 nan 8.270 nan 0.000 0.427 80 P HA -0.036 nan 4.420 nan 0.000 0.269 80 P C -0.068 176.703 177.300 -0.882 0.000 1.209 80 P CA 0.120 62.231 63.100 -1.649 0.000 0.776 80 P CB 1.179 32.197 31.700 -1.137 0.000 0.876 81 T N 0.858 114.960 114.554 -0.753 0.000 2.934 81 T HA 0.507 4.857 4.350 0.001 0.000 0.283 81 T C 0.013 174.632 174.700 -0.134 0.000 1.005 81 T CA -0.309 61.630 62.100 -0.269 0.000 1.041 81 T CB 0.432 69.265 68.868 -0.059 0.000 1.042 81 T HN 0.495 nan 8.240 nan 0.000 0.505 82 A N 1.273 124.055 122.820 -0.064 0.000 2.565 82 A HA 0.464 4.784 4.320 0.001 0.000 0.237 82 A C 1.562 179.167 177.584 0.036 0.000 1.053 82 A CA 0.572 52.605 52.037 -0.007 0.000 0.755 82 A CB -0.965 18.027 19.000 -0.013 0.000 0.980 82 A HN 1.752 nan 8.150 nan 0.000 0.506 83 G N 1.574 110.436 108.800 0.104 0.000 2.179 83 G HA2 -0.196 3.765 3.960 0.001 0.000 0.260 83 G HA3 -0.196 3.765 3.960 0.001 0.000 0.260 83 G C 0.447 175.554 174.900 0.344 0.000 0.977 83 G CA 0.426 45.597 45.100 0.119 0.000 0.641 83 G HN 1.191 nan 8.290 nan 0.000 0.533 84 S N -0.194 115.684 115.700 0.296 0.000 2.610 84 S HA 0.691 5.162 4.470 0.001 0.000 0.273 84 S C 0.545 175.280 174.600 0.225 0.000 1.274 84 S CA -0.393 57.973 58.200 0.276 0.000 1.023 84 S CB 1.359 64.639 63.200 0.134 0.000 0.962 84 S HN 0.373 nan 8.310 nan 0.000 0.523 85 I N 2.517 123.206 120.570 0.198 0.000 2.353 85 I HA 0.278 4.448 4.170 0.001 0.000 0.293 85 I C -0.980 175.273 176.117 0.226 0.000 0.992 85 I CA -0.475 60.871 61.300 0.078 0.000 1.268 85 I CB 0.712 38.722 38.000 0.017 0.000 1.387 85 I HN 0.538 nan 8.210 nan 0.000 0.478 86 Y N 7.371 127.670 120.300 -0.001 0.000 2.331 86 Y HA 0.587 5.137 4.550 0.001 0.000 0.334 86 Y C -1.307 174.600 175.900 0.011 0.000 0.960 86 Y CA -1.306 56.819 58.100 0.041 0.000 1.130 86 Y CB 1.131 39.584 38.460 -0.011 0.000 1.164 86 Y HN 0.320 nan 8.280 nan 0.000 0.458 87 L N 6.453 127.569 121.223 -0.179 0.000 2.305 87 L HA 0.645 4.985 4.340 0.001 0.000 0.284 87 L C -0.097 176.523 176.870 -0.416 0.000 1.013 87 L CA -0.578 54.108 54.840 -0.256 0.000 0.819 87 L CB 1.810 43.803 42.059 -0.110 0.000 1.227 87 L HN 0.638 nan 8.230 nan 0.000 0.417 88 T N -0.297 114.000 114.554 -0.427 0.000 2.900 88 T HA 0.431 4.782 4.350 0.001 0.000 0.303 88 T C 0.403 175.002 174.700 -0.168 0.000 1.142 88 T CA -0.155 61.731 62.100 -0.356 0.000 1.007 88 T CB 1.736 70.262 68.868 -0.570 0.000 1.156 88 T HN 0.702 nan 8.240 nan 0.000 0.490 89 T N 0.081 114.579 114.554 -0.094 0.000 3.084 89 T HA 0.317 4.668 4.350 0.001 0.000 0.270 89 T C 0.301 174.988 174.700 -0.023 0.000 1.008 89 T CA -0.150 61.923 62.100 -0.045 0.000 0.900 89 T CB -0.024 68.830 68.868 -0.023 0.000 1.084 89 T HN 0.357 nan 8.240 nan 0.000 0.538 90 V N 2.420 122.320 119.914 -0.024 0.000 2.405 90 V HA 0.564 4.685 4.120 0.001 0.000 0.264 90 V C 1.512 177.611 176.094 0.009 0.000 1.048 90 V CA 0.656 62.960 62.300 0.006 0.000 0.966 90 V CB -0.232 31.610 31.823 0.031 0.000 1.015 90 V HN 0.822 nan 8.190 nan 0.000 0.477 91 G N 3.934 112.740 108.800 0.011 0.000 2.136 91 G HA2 -0.154 3.807 3.960 0.001 0.000 0.242 91 G HA3 -0.154 3.807 3.960 0.001 0.000 0.242 91 G C 0.581 175.485 174.900 0.007 0.000 0.989 91 G CA -0.192 44.916 45.100 0.012 0.000 0.682 91 G HN 1.359 nan 8.290 nan 0.000 0.522 92 G N -0.173 108.629 108.800 0.003 0.000 2.368 92 G HA2 0.268 4.228 3.960 0.001 0.000 0.233 92 G HA3 0.268 4.228 3.960 0.001 0.000 0.233 92 G C 0.359 175.261 174.900 0.003 0.000 1.267 92 G CA 0.391 45.494 45.100 0.004 0.000 0.873 92 G HN 0.528 nan 8.290 nan 0.000 0.539 93 N N 1.861 120.562 118.700 0.001 0.000 2.402 93 N HA 0.203 4.944 4.740 0.001 0.000 0.259 93 N C 1.436 176.940 175.510 -0.010 0.000 1.167 93 N CA 0.232 53.278 53.050 -0.007 0.000 0.949 93 N CB 1.011 39.490 38.487 -0.014 0.000 1.212 93 N HN 0.478 nan 8.380 nan 0.000 0.493 94 A N 4.087 126.902 122.820 -0.008 0.000 2.032 94 A HA -0.158 4.163 4.320 0.001 0.000 0.221 94 A C 2.063 179.637 177.584 -0.018 0.000 1.165 94 A CA 1.840 53.872 52.037 -0.009 0.000 0.645 94 A CB -0.588 18.409 19.000 -0.006 0.000 0.807 94 A HN 0.735 nan 8.150 nan 0.000 0.453 95 A N -0.419 122.386 122.820 -0.024 0.000 2.070 95 A HA 0.024 4.345 4.320 0.001 0.000 0.220 95 A C 1.919 179.473 177.584 -0.050 0.000 1.159 95 A CA 1.301 53.316 52.037 -0.036 0.000 0.656 95 A CB -0.502 18.476 19.000 -0.037 0.000 0.800 95 A HN 0.513 nan 8.150 nan 0.000 0.453 96 L N -1.192 120.003 121.223 -0.046 0.000 2.554 96 L HA 0.221 4.562 4.340 0.001 0.000 0.226 96 L C 1.463 178.306 176.870 -0.046 0.000 1.137 96 L CA 0.247 55.052 54.840 -0.059 0.000 0.863 96 L CB -1.084 40.942 42.059 -0.055 0.000 0.985 96 L HN 0.598 nan 8.230 nan 0.000 0.451 97 G N 0.567 109.350 108.800 -0.029 0.000 2.750 97 G HA2 -0.314 3.646 3.960 0.001 0.000 0.228 97 G HA3 -0.314 3.646 3.960 0.001 0.000 0.228 97 G C 0.334 175.240 174.900 0.009 0.000 1.367 97 G CA 0.024 45.114 45.100 -0.017 0.000 0.871 97 G HN 0.192 nan 8.290 nan 0.000 0.560 98 N N 0.521 119.234 118.700 0.020 0.000 2.223 98 N HA -0.047 4.694 4.740 0.001 0.000 0.185 98 N C 1.906 177.449 175.510 0.055 0.000 1.016 98 N CA 1.861 54.933 53.050 0.035 0.000 0.863 98 N CB -0.082 38.432 38.487 0.047 0.000 0.983 98 N HN 0.755 nan 8.380 nan 0.000 0.429 99 E N -0.444 119.804 120.200 0.080 0.000 2.481 99 E HA 0.177 4.527 4.350 0.001 0.000 0.198 99 E C 0.886 177.664 176.600 0.296 0.000 1.027 99 E CA -0.255 56.252 56.400 0.178 0.000 0.900 99 E CB 0.553 30.381 29.700 0.214 0.000 0.993 99 E HN 0.168 nan 8.360 nan 0.000 0.482 100 G N 0.915 109.817 108.800 0.171 0.000 2.528 100 G HA2 0.414 4.374 3.960 0.001 0.000 0.289 100 G HA3 0.414 4.374 3.960 0.001 0.000 0.289 100 G C -0.795 174.237 174.900 0.220 0.000 1.192 100 G CA -0.263 44.928 45.100 0.151 0.000 0.921 100 G HN 0.171 nan 8.290 nan 0.000 0.512 101 Y N -2.253 118.084 120.300 0.061 0.000 2.662 101 Y HA 0.499 5.050 4.550 0.001 0.000 0.334 101 Y C -1.466 174.448 175.900 0.023 0.000 1.185 101 Y CA -1.610 56.504 58.100 0.022 0.000 1.074 101 Y CB 0.901 39.363 38.460 0.004 0.000 1.330 101 Y HN 0.400 nan 8.280 nan 0.000 0.458 102 D N 2.664 123.125 120.400 0.101 0.000 2.185 102 D HA 0.491 5.132 4.640 0.001 0.000 0.247 102 D C -1.195 175.225 176.300 0.200 0.000 1.027 102 D CA -0.355 53.688 54.000 0.072 0.000 0.861 102 D CB 2.809 43.628 40.800 0.031 0.000 1.202 102 D HN 0.712 nan 8.370 nan 0.000 0.453 103 L N 3.215 124.544 121.223 0.178 0.000 2.471 103 L HA 0.431 4.771 4.340 0.001 0.000 0.263 103 L C -1.327 175.584 176.870 0.068 0.000 0.985 103 L CA -0.413 54.511 54.840 0.139 0.000 0.868 103 L CB 0.815 42.999 42.059 0.208 0.000 1.203 103 L HN 0.273 nan 8.230 nan 0.000 0.429 104 I N 3.283 123.863 120.570 0.016 0.000 2.389 104 I HA 0.328 4.499 4.170 0.001 0.000 0.288 104 I C -0.229 175.833 176.117 -0.091 0.000 0.999 104 I CA -0.326 60.964 61.300 -0.017 0.000 1.129 104 I CB 2.203 40.202 38.000 -0.002 0.000 1.288 104 I HN 0.429 nan 8.210 nan 0.000 0.444 105 T N 4.128 118.597 114.554 -0.142 0.000 2.758 105 T HA 0.446 4.797 4.350 0.001 0.000 0.285 105 T C 0.224 174.652 174.700 -0.452 0.000 0.981 105 T CA -0.594 61.368 62.100 -0.230 0.000 0.965 105 T CB 1.312 70.086 68.868 -0.156 0.000 0.927 105 T HN 0.725 nan 8.240 nan 0.000 0.448 106 T N -0.145 114.191 114.554 -0.363 0.000 2.919 106 T HA 0.432 4.782 4.350 0.001 0.000 0.282 106 T C 1.544 176.232 174.700 -0.019 0.000 1.020 106 T CA -0.778 61.053 62.100 -0.449 0.000 0.994 106 T CB 1.147 69.944 68.868 -0.118 0.000 1.180 106 T HN 0.207 nan 8.240 nan 0.000 0.566 107 S N 0.294 116.085 115.700 0.152 0.000 2.382 107 S HA -0.099 4.371 4.470 0.001 0.000 0.228 107 S C 1.739 176.458 174.600 0.199 0.000 1.027 107 S CA 1.598 59.914 58.200 0.195 0.000 0.991 107 S CB -0.636 62.660 63.200 0.160 0.000 0.823 107 S HN 0.776 nan 8.310 nan 0.000 0.469 108 N N -0.190 118.616 118.700 0.177 0.000 2.392 108 N HA 0.140 4.880 4.740 0.001 0.000 0.177 108 N C 0.414 176.100 175.510 0.293 0.000 1.066 108 N CA 0.105 53.252 53.050 0.162 0.000 0.895 108 N CB 0.449 38.978 38.487 0.070 0.000 0.988 108 N HN 0.282 nan 8.380 nan 0.000 0.457 109 Q N 0.537 120.507 119.800 0.283 0.000 2.386 109 Q HA 0.303 4.644 4.340 0.001 0.000 0.274 109 Q C -2.034 173.849 176.000 -0.195 0.000 1.011 109 Q CA -0.509 55.357 55.803 0.106 0.000 0.867 109 Q CB 2.002 30.752 28.738 0.021 0.000 1.409 109 Q HN -0.156 nan 8.270 nan 0.000 0.395 110 V N 2.733 122.384 119.914 -0.438 0.000 2.370 110 V HA 0.504 4.625 4.120 0.001 0.000 0.279 110 V C -0.468 175.547 176.094 -0.132 0.000 1.029 110 V CA -0.166 61.894 62.300 -0.400 0.000 0.870 110 V CB 1.479 32.949 31.823 -0.588 0.000 0.984 110 V HN 0.810 nan 8.190 nan 0.000 0.451 111 T N 6.671 121.185 114.554 -0.067 0.000 2.809 111 T HA 0.515 4.866 4.350 0.001 0.000 0.284 111 T C -0.561 174.121 174.700 -0.030 0.000 0.992 111 T CA -0.267 61.845 62.100 0.020 0.000 0.957 111 T CB 1.252 70.180 68.868 0.101 0.000 0.942 111 T HN 0.484 nan 8.240 nan 0.000 0.439 112 L N 3.837 125.015 121.223 -0.075 0.000 2.298 112 L HA 0.537 4.877 4.340 0.001 0.000 0.284 112 L C -0.620 176.198 176.870 -0.087 0.000 1.013 112 L CA -0.363 54.437 54.840 -0.066 0.000 0.824 112 L CB 0.923 42.909 42.059 -0.122 0.000 1.221 112 L HN 0.607 nan 8.230 nan 0.000 0.418 113 T N 4.391 118.936 114.554 -0.015 0.000 2.772 113 T HA 0.741 5.092 4.350 0.001 0.000 0.288 113 T C -0.132 174.587 174.700 0.031 0.000 0.994 113 T CA -0.401 61.685 62.100 -0.024 0.000 0.951 113 T CB 1.500 70.363 68.868 -0.009 0.000 0.933 113 T HN 0.675 nan 8.240 nan 0.000 0.447 114 A N 2.854 125.679 122.820 0.008 0.000 2.435 114 A HA 0.696 5.016 4.320 0.001 0.000 0.296 114 A C 0.811 178.402 177.584 0.012 0.000 1.147 114 A CA -0.842 51.219 52.037 0.040 0.000 0.775 114 A CB 1.051 20.077 19.000 0.043 0.000 1.340 114 A HN 0.625 nan 8.150 nan 0.000 0.427 115 N N -0.016 118.696 118.700 0.020 0.000 2.333 115 N HA 0.038 4.778 4.740 0.001 0.000 0.178 115 N C -0.211 175.301 175.510 0.003 0.000 1.018 115 N CA 1.052 54.108 53.050 0.010 0.000 0.882 115 N CB 0.088 38.583 38.487 0.013 0.000 0.984 115 N HN 0.446 nan 8.380 nan 0.000 0.434 116 K N -0.520 119.877 120.400 -0.004 0.000 2.482 116 K HA 0.339 4.659 4.320 0.001 0.000 0.257 116 K C -1.963 174.600 176.600 -0.061 0.000 0.969 116 K CA -1.867 54.409 56.287 -0.019 0.000 0.842 116 K CB 1.812 34.306 32.500 -0.011 0.000 1.359 116 K HN -0.351 nan 8.250 nan 0.000 0.441 117 P HA -0.241 nan 4.420 nan 0.000 0.216 117 P C 1.149 178.205 177.300 -0.408 0.000 1.154 117 P CA 1.471 64.487 63.100 -0.140 0.000 0.865 117 P CB 0.389 32.076 31.700 -0.023 0.000 0.789 118 E N -0.483 119.380 120.200 -0.560 0.000 2.097 118 E HA -0.184 4.166 4.350 0.001 0.000 0.196 118 E C 2.144 178.580 176.600 -0.273 0.000 1.000 118 E CA 1.638 57.584 56.400 -0.756 0.000 0.804 118 E CB -0.998 28.503 29.700 -0.331 0.000 0.740 118 E HN 0.181 nan 8.360 nan 0.000 0.454 119 G N 0.259 108.993 108.800 -0.110 0.000 2.422 119 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 119 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 119 G C 1.633 176.503 174.900 -0.049 0.000 1.140 119 G CA 0.819 45.935 45.100 0.027 0.000 0.775 119 G HN 0.238 nan 8.290 nan 0.000 0.545 120 V N 0.372 120.222 119.914 -0.106 0.000 2.343 120 V HA -0.121 4.000 4.120 0.001 0.000 0.247 120 V C 2.293 178.265 176.094 -0.203 0.000 1.051 120 V CA 1.694 63.902 62.300 -0.153 0.000 1.036 120 V CB -0.659 31.098 31.823 -0.111 0.000 0.654 120 V HN 0.374 nan 8.190 nan 0.000 0.451 121 F N 1.461 121.238 119.950 -0.289 0.000 2.095 121 F HA -0.184 4.343 4.527 0.001 0.000 0.298 121 F C 2.661 178.309 175.800 -0.254 0.000 1.104 121 F CA 1.717 59.572 58.000 -0.243 0.000 1.232 121 F CB -0.233 38.636 39.000 -0.218 0.000 0.987 121 F HN -0.029 nan 8.300 nan 0.000 0.475 122 R N 0.467 120.833 120.500 -0.224 0.000 2.081 122 R HA -0.091 4.249 4.340 0.001 0.000 0.235 122 R C 2.558 178.458 176.300 -0.667 0.000 1.131 122 R CA 1.244 57.145 56.100 -0.330 0.000 0.960 122 R CB -1.927 28.372 30.300 -0.001 0.000 0.856 122 R HN 0.481 nan 8.270 nan 0.000 0.436 123 G N 1.191 109.424 108.800 -0.945 0.000 2.442 123 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 123 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 123 G C 1.258 175.672 174.900 -0.810 0.000 1.141 123 G CA 0.778 44.949 45.100 -1.549 0.000 0.763 123 G HN 0.430 nan 8.290 nan 0.000 0.554 124 N N -0.077 118.249 118.700 -0.623 0.000 2.289 124 N HA -0.115 4.625 4.740 0.001 0.000 0.184 124 N C 2.247 177.451 175.510 -0.510 0.000 1.016 124 N CA 0.710 53.460 53.050 -0.500 0.000 0.872 124 N CB 0.019 38.221 38.487 -0.474 0.000 0.973 124 N HN 0.208 nan 8.380 nan 0.000 0.433 125 Q N 0.041 119.476 119.800 -0.609 0.000 2.119 125 Q HA -0.040 4.300 4.340 0.001 0.000 0.201 125 Q C 1.969 177.727 176.000 -0.403 0.000 0.972 125 Q CA 1.154 56.645 55.803 -0.521 0.000 0.847 125 Q CB -0.768 27.641 28.738 -0.549 0.000 0.903 125 Q HN 0.365 nan 8.270 nan 0.000 0.433 126 T N 2.065 116.381 114.554 -0.397 0.000 2.777 126 T HA -0.100 4.251 4.350 0.001 0.000 0.266 126 T C 1.832 176.400 174.700 -0.220 0.000 1.040 126 T CA 0.855 62.795 62.100 -0.267 0.000 1.141 126 T CB -0.298 68.465 68.868 -0.176 0.000 0.868 126 T HN 0.102 nan 8.240 nan 0.000 0.444 127 L N 1.361 122.433 121.223 -0.252 0.000 2.042 127 L HA -0.034 4.307 4.340 0.001 0.000 0.210 127 L C 2.072 178.843 176.870 -0.166 0.000 1.076 127 L CA 1.571 56.294 54.840 -0.194 0.000 0.749 127 L CB -0.982 40.944 42.059 -0.221 0.000 0.893 127 L HN 0.189 nan 8.230 nan 0.000 0.432 128 L N -0.746 120.354 121.223 -0.206 0.000 2.191 128 L HA -0.209 4.131 4.340 0.001 0.000 0.212 128 L C 2.452 179.238 176.870 -0.140 0.000 1.103 128 L CA 1.600 56.331 54.840 -0.182 0.000 0.769 128 L CB -1.018 40.905 42.059 -0.227 0.000 0.908 128 L HN 0.548 nan 8.230 nan 0.000 0.438 129 Q N -1.134 118.580 119.800 -0.144 0.000 2.432 129 Q HA -0.013 4.328 4.340 0.001 0.000 0.205 129 Q C 2.158 178.113 176.000 -0.076 0.000 0.945 129 Q CA 0.311 56.054 55.803 -0.100 0.000 0.924 129 Q CB 0.353 29.038 28.738 -0.089 0.000 1.016 129 Q HN 0.492 nan 8.270 nan 0.000 0.503 130 L N -0.004 121.178 121.223 -0.068 0.000 2.307 130 L HA 0.074 4.414 4.340 0.001 0.000 0.211 130 L C 0.783 177.674 176.870 0.035 0.000 1.099 130 L CA 0.083 54.913 54.840 -0.018 0.000 0.816 130 L CB 0.128 42.182 42.059 -0.008 0.000 0.952 130 L HN 0.169 nan 8.230 nan 0.000 0.455 131 L N 0.296 121.541 121.223 0.035 0.000 2.473 131 L HA 0.120 4.460 4.340 0.001 0.000 0.268 131 L C -1.966 174.974 176.870 0.118 0.000 1.215 131 L CA -1.679 53.228 54.840 0.113 0.000 0.823 131 L CB -0.075 42.040 42.059 0.094 0.000 1.099 131 L HN -0.201 nan 8.230 nan 0.000 0.483 132 P HA 0.043 nan 4.420 nan 0.000 0.269 132 P C -0.900 176.476 177.300 0.127 0.000 1.215 132 P CA -0.339 62.832 63.100 0.119 0.000 0.780 132 P CB 0.530 32.272 31.700 0.070 0.000 0.898 133 A N 2.323 125.162 122.820 0.031 0.000 2.565 133 A HA 0.385 4.706 4.320 0.001 0.000 0.237 133 A C 1.500 179.132 177.584 0.080 0.000 1.053 133 A CA 1.175 53.213 52.037 0.002 0.000 0.755 133 A CB -1.376 17.591 19.000 -0.055 0.000 0.980 133 A HN 0.841 nan 8.150 nan 0.000 0.506 134 G N 1.292 110.153 108.800 0.101 0.000 2.541 134 G HA2 -0.198 3.762 3.960 0.001 0.000 0.201 134 G HA3 -0.198 3.762 3.960 0.001 0.000 0.201 134 G C 0.936 175.974 174.900 0.230 0.000 1.026 134 G CA 0.511 45.734 45.100 0.206 0.000 0.687 134 G HN 1.072 nan 8.290 nan 0.000 0.492 135 I N 2.595 123.284 120.570 0.198 0.000 2.423 135 I HA 0.007 4.178 4.170 0.001 0.000 0.254 135 I C 2.350 178.374 176.117 -0.155 0.000 1.151 135 I CA 2.317 63.531 61.300 -0.143 0.000 1.421 135 I CB 0.013 37.934 38.000 -0.133 0.000 1.079 135 I HN 0.499 nan 8.210 nan 0.000 0.431 136 E N 0.194 120.340 120.200 -0.088 0.000 2.465 136 E HA -0.054 4.297 4.350 0.001 0.000 0.191 136 E C 0.739 177.294 176.600 -0.076 0.000 1.053 136 E CA -0.123 56.216 56.400 -0.103 0.000 0.869 136 E CB -0.343 29.292 29.700 -0.108 0.000 0.977 136 E HN 0.225 nan 8.360 nan 0.000 0.483 137 K N 1.460 121.827 120.400 -0.055 0.000 2.355 137 K HA 0.087 4.408 4.320 0.001 0.000 0.270 137 K C 0.278 176.844 176.600 -0.057 0.000 1.003 137 K CA 0.165 56.431 56.287 -0.035 0.000 0.957 137 K CB 0.469 32.969 32.500 -0.000 0.000 0.939 137 K HN -0.016 nan 8.250 nan 0.000 0.482 138 N N -0.053 118.623 118.700 -0.040 0.000 2.336 138 N HA 0.013 4.754 4.740 0.001 0.000 0.189 138 N C -0.872 174.616 175.510 -0.038 0.000 1.113 138 N CA 0.115 53.139 53.050 -0.043 0.000 0.858 138 N CB 0.475 38.944 38.487 -0.030 0.000 0.970 138 N HN 0.657 nan 8.380 nan 0.000 0.471 139 T N -3.094 111.442 114.554 -0.030 0.000 2.901 139 T HA 0.438 4.789 4.350 0.001 0.000 0.293 139 T C -0.105 174.583 174.700 -0.020 0.000 1.084 139 T CA -0.884 61.203 62.100 -0.022 0.000 1.008 139 T CB 1.636 70.500 68.868 -0.007 0.000 1.170 139 T HN -0.316 nan 8.240 nan 0.000 0.509 140 V N 1.789 121.695 119.914 -0.014 0.000 2.599 140 V HA 0.247 4.368 4.120 0.001 0.000 0.300 140 V C 0.211 176.334 176.094 0.048 0.000 1.034 140 V CA -0.298 62.001 62.300 -0.001 0.000 1.115 140 V CB 0.676 32.499 31.823 0.001 0.000 0.934 140 V HN 0.756 nan 8.190 nan 0.000 0.485 141 V N 5.445 125.432 119.914 0.121 0.000 2.398 141 V HA 0.497 4.617 4.120 0.001 0.000 0.286 141 V C 0.332 176.525 176.094 0.164 0.000 1.026 141 V CA -0.237 62.162 62.300 0.165 0.000 0.868 141 V CB 1.768 33.766 31.823 0.292 0.000 0.982 141 V HN 1.055 nan 8.190 nan 0.000 0.443 142 S N 2.830 118.564 115.700 0.057 0.000 2.681 142 S HA 0.780 5.250 4.470 0.001 0.000 0.299 142 S C 0.943 175.503 174.600 -0.066 0.000 1.113 142 S CA 0.084 58.293 58.200 0.015 0.000 1.013 142 S CB 1.651 64.862 63.200 0.019 0.000 1.076 142 S HN 2.110 nan 8.310 nan 0.000 0.534 143 G N -0.578 108.163 108.800 -0.098 0.000 2.168 143 G HA2 -0.202 3.758 3.960 0.001 0.000 0.263 143 G HA3 -0.202 3.758 3.960 0.001 0.000 0.263 143 G C -0.102 174.653 174.900 -0.241 0.000 0.977 143 G CA 0.190 45.209 45.100 -0.136 0.000 0.659 143 G HN 1.274 nan 8.290 nan 0.000 0.533 144 V N 1.018 120.676 119.914 -0.427 0.000 2.378 144 V HA 0.438 4.559 4.120 0.001 0.000 0.288 144 V C 0.548 176.075 176.094 -0.944 0.000 1.016 144 V CA -0.669 61.221 62.300 -0.683 0.000 0.840 144 V CB 1.773 33.019 31.823 -0.960 0.000 0.994 144 V HN 0.430 nan 8.190 nan 0.000 0.431 145 Q N 3.631 123.092 119.800 -0.564 0.000 2.297 145 Q HA 0.125 4.465 4.340 0.001 0.000 0.267 145 Q C -1.025 174.731 176.000 -0.408 0.000 1.006 145 Q CA -0.239 55.311 55.803 -0.421 0.000 0.896 145 Q CB 0.623 29.251 28.738 -0.183 0.000 1.186 145 Q HN 0.749 nan 8.270 nan 0.000 0.392 146 W N 5.978 127.298 121.300 0.034 0.000 2.072 146 W HA 0.309 4.969 4.660 0.001 0.000 0.413 146 W C -0.197 176.367 176.519 0.076 0.000 0.865 146 W CA -0.822 56.553 57.345 0.049 0.000 1.579 146 W CB 0.112 29.614 29.460 0.071 0.000 1.720 146 W HN 0.296 nan 8.180 nan 0.000 0.301 147 V N 0.689 120.741 119.914 0.230 0.000 2.732 147 V HA 0.710 4.830 4.120 0.001 0.000 0.310 147 V C -0.358 175.873 176.094 0.228 0.000 1.053 147 V CA -1.518 60.897 62.300 0.192 0.000 0.957 147 V CB 2.142 34.022 31.823 0.094 0.000 1.018 147 V HN 0.231 nan 8.190 nan 0.000 0.452 148 I N 3.589 124.318 120.570 0.266 0.000 2.499 148 I HA 0.473 4.644 4.170 0.001 0.000 0.288 148 I C -2.533 173.699 176.117 0.190 0.000 1.048 148 I CA -2.160 59.268 61.300 0.212 0.000 1.062 148 I CB 2.907 41.020 38.000 0.188 0.000 1.238 148 I HN 0.520 nan 8.210 nan 0.000 0.426 149 P HA -0.061 nan 4.420 nan 0.000 0.269 149 P C -0.481 176.919 177.300 0.167 0.000 1.209 149 P CA 0.091 63.285 63.100 0.156 0.000 0.776 149 P CB 0.517 32.302 31.700 0.142 0.000 0.876 150 H N 2.388 121.509 119.070 0.084 0.000 3.157 150 H HA 0.103 4.660 4.556 0.001 0.000 0.299 150 H C 0.002 175.351 175.328 0.036 0.000 0.961 150 H CA 1.185 57.272 56.048 0.064 0.000 1.428 150 H CB 0.021 29.810 29.762 0.046 0.000 1.459 150 H HN 0.496 nan 8.280 nan 0.000 0.566 151 S N 3.376 119.139 115.700 0.106 0.000 2.587 151 S HA 0.286 4.757 4.470 0.001 0.000 0.269 151 S C -0.977 173.669 174.600 0.077 0.000 1.154 151 S CA -1.244 57.015 58.200 0.098 0.000 0.824 151 S CB 1.876 65.169 63.200 0.155 0.000 1.118 151 S HN 0.707 nan 8.310 nan 0.000 0.462 152 N N -0.151 118.595 118.700 0.077 0.000 2.430 152 N HA 0.668 5.409 4.740 0.001 0.000 0.290 152 N C -1.841 173.744 175.510 0.125 0.000 1.063 152 N CA -0.492 52.605 53.050 0.079 0.000 0.883 152 N CB 1.080 39.598 38.487 0.052 0.000 1.465 152 N HN 0.707 nan 8.380 nan 0.000 0.493 153 I N 2.097 122.749 120.570 0.136 0.000 2.465 153 I HA 0.427 4.597 4.170 0.001 0.000 0.291 153 I C -0.437 175.697 176.117 0.028 0.000 1.014 153 I CA -0.607 60.779 61.300 0.144 0.000 1.093 153 I CB 1.989 40.111 38.000 0.203 0.000 1.267 153 I HN 0.538 nan 8.210 nan 0.000 0.431 154 S N 3.401 119.082 115.700 -0.030 0.000 2.566 154 S HA 0.833 5.304 4.470 0.001 0.000 0.298 154 S C -1.219 173.255 174.600 -0.210 0.000 1.083 154 S CA -0.625 57.487 58.200 -0.147 0.000 0.978 154 S CB 2.668 65.819 63.200 -0.082 0.000 1.073 154 S HN 0.582 nan 8.310 nan 0.000 0.491 155 D N -0.097 120.072 120.400 -0.385 0.000 2.663 155 D HA 0.537 5.177 4.640 0.001 0.000 0.233 155 D C -1.731 174.454 176.300 -0.191 0.000 1.240 155 D CA -0.318 53.520 54.000 -0.271 0.000 0.774 155 D CB 1.903 42.452 40.800 -0.418 0.000 1.443 155 D HN 0.919 nan 8.370 nan 0.000 0.441 156 K N 0.257 120.608 120.400 -0.082 0.000 2.610 156 K HA 0.579 4.899 4.320 0.001 0.000 0.278 156 K C -3.209 172.789 176.600 -1.004 0.000 0.964 156 K CA -1.364 54.728 56.287 -0.325 0.000 0.859 156 K CB 2.443 34.793 32.500 -0.249 0.000 1.434 156 K HN 0.050 nan 8.250 nan 0.000 0.410 157 P HA 0.108 nan 4.420 nan 0.000 0.277 157 P C -0.301 176.551 177.300 -0.747 0.000 1.240 157 P CA -0.101 62.027 63.100 -1.619 0.000 0.798 157 P CB 1.706 32.747 31.700 -1.098 0.000 0.979 158 E N 1.660 121.516 120.200 -0.574 0.000 2.076 158 E HA -0.050 4.301 4.350 0.001 0.000 0.190 158 E C -0.270 176.006 176.600 -0.541 0.000 0.979 158 E CA 1.337 57.461 56.400 -0.459 0.000 0.807 158 E CB -0.322 29.169 29.700 -0.347 0.000 0.761 158 E HN 0.456 nan 8.360 nan 0.000 0.454 159 Y N 0.081 120.284 120.300 -0.162 0.000 2.409 159 Y HA 0.257 4.807 4.550 0.001 0.000 0.339 159 Y C 1.086 176.954 175.900 -0.054 0.000 1.033 159 Y CA -0.577 57.483 58.100 -0.067 0.000 1.094 159 Y CB 1.666 40.111 38.460 -0.025 0.000 1.210 159 Y HN -0.025 nan 8.280 nan 0.000 0.456 160 E N 1.906 122.196 120.200 0.150 0.000 2.152 160 E HA -0.185 4.166 4.350 0.001 0.000 0.192 160 E C -0.555 176.056 176.600 0.018 0.000 0.983 160 E CA 0.714 57.178 56.400 0.106 0.000 0.818 160 E CB 0.197 30.033 29.700 0.227 0.000 0.758 160 E HN 0.611 nan 8.360 nan 0.000 0.467 161 Y N 0.834 120.999 120.300 -0.225 0.000 2.369 161 Y HA 0.363 4.914 4.550 0.001 0.000 0.337 161 Y C -1.030 174.796 175.900 -0.124 0.000 0.961 161 Y CA -0.711 57.166 58.100 -0.372 0.000 1.186 161 Y CB 0.742 38.645 38.460 -0.929 0.000 1.139 161 Y HN -0.198 nan 8.280 nan 0.000 0.494 162 R N 4.643 125.030 120.500 -0.188 0.000 2.472 162 R HA 0.533 4.873 4.340 0.001 0.000 0.294 162 R C -0.469 175.774 176.300 -0.095 0.000 1.243 162 R CA -0.660 55.440 56.100 -0.001 0.000 1.023 162 R CB 1.321 31.691 30.300 0.116 0.000 1.157 162 R HN 0.820 nan 8.270 nan 0.000 0.530 163 G N 1.565 110.366 108.800 0.002 0.000 2.537 163 G HA2 0.646 4.606 3.960 0.001 0.000 0.308 163 G HA3 0.646 4.606 3.960 0.001 0.000 0.308 163 G C -1.765 173.198 174.900 0.105 0.000 1.237 163 G CA -0.552 44.547 45.100 -0.001 0.000 0.968 163 G HN 0.279 nan 8.290 nan 0.000 0.481 164 L N 0.673 121.967 121.223 0.119 0.000 2.385 164 L HA 0.761 5.102 4.340 0.001 0.000 0.273 164 L C -0.412 176.440 176.870 -0.030 0.000 0.990 164 L CA -0.889 54.008 54.840 0.095 0.000 0.821 164 L CB 2.003 44.180 42.059 0.196 0.000 1.279 164 L HN 0.582 nan 8.230 nan 0.000 0.412 165 M N 5.236 124.710 119.600 -0.210 0.000 2.268 165 M HA 0.465 4.945 4.480 0.001 0.000 0.344 165 M C -1.860 174.149 176.300 -0.484 0.000 1.106 165 M CA -0.890 54.096 55.300 -0.522 0.000 1.010 165 M CB 1.579 33.712 32.600 -0.778 0.000 1.649 165 M HN 0.697 nan 8.290 nan 0.000 0.443 166 L N 5.191 126.112 121.223 -0.503 0.000 2.313 166 L HA 0.446 4.786 4.340 0.001 0.000 0.283 166 L C -0.930 175.796 176.870 -0.239 0.000 1.013 166 L CA -0.076 54.609 54.840 -0.258 0.000 0.816 166 L CB 1.431 43.506 42.059 0.027 0.000 1.236 166 L HN 0.614 nan 8.230 nan 0.000 0.419 167 D N 3.512 123.805 120.400 -0.179 0.000 2.352 167 D HA 0.147 4.787 4.640 0.001 0.000 0.245 167 D C 0.718 177.179 176.300 0.268 0.000 1.224 167 D CA -0.025 53.990 54.000 0.024 0.000 0.879 167 D CB 1.139 41.959 40.800 0.034 0.000 1.057 167 D HN 0.401 nan 8.370 nan 0.000 0.491 168 V N 1.950 122.048 119.914 0.308 0.000 3.621 168 V HA 0.395 4.515 4.120 0.001 0.000 0.285 168 V C 1.562 177.870 176.094 0.357 0.000 1.346 168 V CA 0.621 63.165 62.300 0.406 0.000 1.104 168 V CB 0.032 32.117 31.823 0.438 0.000 0.913 168 V HN 0.426 nan 8.190 nan 0.000 0.432 169 A N 1.240 124.243 122.820 0.305 0.000 1.878 169 A HA 0.088 4.409 4.320 0.001 0.000 0.213 169 A C 2.288 179.986 177.584 0.189 0.000 1.192 169 A CA 1.236 53.414 52.037 0.235 0.000 0.619 169 A CB -0.367 18.763 19.000 0.217 0.000 0.837 169 A HN 0.436 nan 8.150 nan 0.000 0.446 170 R N -0.281 120.344 120.500 0.209 0.000 2.066 170 R HA 0.053 4.393 4.340 0.001 0.000 0.232 170 R C -0.111 176.086 176.300 -0.171 0.000 1.131 170 R CA 1.203 57.345 56.100 0.071 0.000 0.955 170 R CB -0.524 29.869 30.300 0.155 0.000 0.851 170 R HN 0.700 nan 8.270 nan 0.000 0.432 171 H N -2.527 116.662 119.070 0.198 0.000 2.679 171 H HA 0.297 4.854 4.556 0.001 0.000 0.360 171 H C -1.376 173.939 175.328 -0.022 0.000 1.105 171 H CA -0.949 55.134 56.048 0.059 0.000 1.196 171 H CB 1.490 31.247 29.762 -0.009 0.000 1.636 171 H HN -0.058 nan 8.280 nan 0.000 0.531 172 F N 2.957 122.815 119.950 -0.153 0.000 2.399 172 F HA 0.422 4.949 4.527 0.001 0.000 0.342 172 F C -1.236 174.286 175.800 -0.463 0.000 1.106 172 F CA -0.480 57.429 58.000 -0.151 0.000 1.196 172 F CB 0.215 39.151 39.000 -0.107 0.000 1.163 172 F HN 0.363 nan 8.300 nan 0.000 0.547 173 F N 2.584 122.120 119.950 -0.689 0.000 2.551 173 F HA 0.373 4.901 4.527 0.001 0.000 0.316 173 F C 0.333 175.668 175.800 -0.775 0.000 1.089 173 F CA -0.865 56.850 58.000 -0.476 0.000 0.915 173 F CB 1.761 40.684 39.000 -0.127 0.000 1.186 173 F HN 0.565 nan 8.300 nan 0.000 0.456 174 T N -1.258 113.183 114.554 -0.190 0.000 2.802 174 T HA 0.165 4.515 4.350 0.001 0.000 0.305 174 T C 1.188 175.930 174.700 0.071 0.000 1.053 174 T CA -0.731 61.347 62.100 -0.038 0.000 1.058 174 T CB 0.978 69.892 68.868 0.077 0.000 0.988 174 T HN 0.373 nan 8.240 nan 0.000 0.539 175 V N 1.343 121.356 119.914 0.166 0.000 2.324 175 V HA -0.183 3.938 4.120 0.001 0.000 0.250 175 V C 2.538 178.588 176.094 -0.073 0.000 1.060 175 V CA 2.240 64.574 62.300 0.057 0.000 1.042 175 V CB -0.868 30.992 31.823 0.061 0.000 0.650 175 V HN 0.879 nan 8.190 nan 0.000 0.450 176 D N -0.280 120.091 120.400 -0.048 0.000 2.117 176 D HA -0.162 4.478 4.640 0.001 0.000 0.197 176 D C 2.260 178.507 176.300 -0.088 0.000 0.987 176 D CA 1.349 55.293 54.000 -0.094 0.000 0.829 176 D CB -0.161 40.614 40.800 -0.042 0.000 0.961 176 D HN 0.571 nan 8.370 nan 0.000 0.460 177 E N -0.014 120.174 120.200 -0.020 0.000 2.106 177 E HA -0.097 4.253 4.350 0.001 0.000 0.192 177 E C 2.264 178.836 176.600 -0.046 0.000 0.984 177 E CA 0.483 56.888 56.400 0.008 0.000 0.806 177 E CB 0.192 29.966 29.700 0.124 0.000 0.750 177 E HN 0.069 nan 8.360 nan 0.000 0.458 178 V N 1.472 121.353 119.914 -0.054 0.000 2.307 178 V HA -0.255 3.865 4.120 0.001 0.000 0.245 178 V C 2.095 178.040 176.094 -0.249 0.000 1.045 178 V CA 1.694 63.932 62.300 -0.104 0.000 1.024 178 V CB -0.376 31.414 31.823 -0.055 0.000 0.651 178 V HN 0.175 nan 8.190 nan 0.000 0.449 179 K N -0.109 120.106 120.400 -0.307 0.000 2.074 179 K HA -0.264 4.056 4.320 0.001 0.000 0.209 179 K C 2.381 178.844 176.600 -0.228 0.000 1.048 179 K CA 1.987 57.983 56.287 -0.486 0.000 0.926 179 K CB -0.303 31.634 32.500 -0.937 0.000 0.713 179 K HN 0.318 nan 8.250 nan 0.000 0.444 180 R N 0.915 121.319 120.500 -0.160 0.000 2.083 180 R HA -0.171 4.169 4.340 0.001 0.000 0.237 180 R C 2.273 178.556 176.300 -0.028 0.000 1.137 180 R CA 1.506 57.573 56.100 -0.055 0.000 0.951 180 R CB 0.040 30.315 30.300 -0.042 0.000 0.851 180 R HN 0.168 nan 8.270 nan 0.000 0.434 181 Q N 0.461 120.219 119.800 -0.069 0.000 2.084 181 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 181 Q C 2.267 178.212 176.000 -0.092 0.000 0.978 181 Q CA 1.465 57.245 55.803 -0.039 0.000 0.844 181 Q CB -0.216 28.491 28.738 -0.052 0.000 0.898 181 Q HN 0.474 nan 8.270 nan 0.000 0.426 182 I N 1.039 121.447 120.570 -0.271 0.000 2.127 182 I HA -0.305 3.865 4.170 0.001 0.000 0.241 182 I C 2.151 178.247 176.117 -0.035 0.000 1.075 182 I CA 1.604 62.734 61.300 -0.284 0.000 1.334 182 I CB -0.316 37.470 38.000 -0.357 0.000 1.040 182 I HN 0.166 nan 8.210 nan 0.000 0.405 183 D N 0.910 121.357 120.400 0.077 0.000 2.104 183 D HA -0.177 4.463 4.640 0.001 0.000 0.194 183 D C 2.251 178.586 176.300 0.059 0.000 0.994 183 D CA 1.465 55.519 54.000 0.090 0.000 0.830 183 D CB -0.104 40.796 40.800 0.166 0.000 0.959 183 D HN 0.214 nan 8.370 nan 0.000 0.452 184 L N 0.051 121.320 121.223 0.077 0.000 2.012 184 L HA -0.168 4.173 4.340 0.001 0.000 0.210 184 L C 2.648 179.679 176.870 0.269 0.000 1.073 184 L CA 1.325 56.242 54.840 0.129 0.000 0.748 184 L CB -0.647 41.479 42.059 0.112 0.000 0.891 184 L HN 0.070 nan 8.230 nan 0.000 0.431 185 A N 0.235 123.216 122.820 0.269 0.000 1.933 185 A HA -0.237 4.083 4.320 0.001 0.000 0.218 185 A C 2.530 180.234 177.584 0.201 0.000 1.175 185 A CA 2.046 54.255 52.037 0.288 0.000 0.628 185 A CB -0.785 18.322 19.000 0.178 0.000 0.814 185 A HN 0.550 nan 8.150 nan 0.000 0.444 186 S N -0.287 115.482 115.700 0.115 0.000 2.400 186 S HA -0.270 4.200 4.470 0.001 0.000 0.232 186 S C 1.777 176.371 174.600 -0.010 0.000 1.025 186 S CA 1.542 59.811 58.200 0.115 0.000 0.993 186 S CB -0.584 62.721 63.200 0.174 0.000 0.808 186 S HN 0.694 nan 8.310 nan 0.000 0.478 187 Q N -0.460 119.257 119.800 -0.137 0.000 2.369 187 Q HA 0.044 4.384 4.340 0.001 0.000 0.206 187 Q C 0.411 175.987 176.000 -0.705 0.000 0.963 187 Q CA 0.985 56.521 55.803 -0.445 0.000 0.894 187 Q CB -0.211 28.212 28.738 -0.525 0.000 0.965 187 Q HN 0.812 nan 8.270 nan 0.000 0.475 188 Y N -0.252 120.032 120.300 -0.026 0.000 2.607 188 Y HA 0.242 4.793 4.550 0.001 0.000 0.266 188 Y C -0.069 175.777 175.900 -0.090 0.000 1.178 188 Y CA -0.382 57.688 58.100 -0.051 0.000 1.226 188 Y CB 0.348 38.830 38.460 0.038 0.000 1.144 188 Y HN -0.093 nan 8.280 nan 0.000 0.528 189 K N -0.572 119.796 120.400 -0.054 0.000 3.281 189 K HA -0.180 4.140 4.320 0.001 0.000 0.295 189 K C -0.442 176.229 176.600 0.120 0.000 1.233 189 K CA 0.232 56.489 56.287 -0.050 0.000 0.866 189 K CB -1.496 30.779 32.500 -0.374 0.000 1.265 189 K HN 0.196 nan 8.250 nan 0.000 0.482 190 I N 2.588 123.240 120.570 0.137 0.000 2.618 190 I HA -0.060 4.110 4.170 0.001 0.000 0.284 190 I C 1.457 177.638 176.117 0.107 0.000 1.146 190 I CA 0.699 62.075 61.300 0.128 0.000 1.425 190 I CB 0.429 38.510 38.000 0.135 0.000 1.383 190 I HN 0.285 nan 8.210 nan 0.000 0.562 191 N N 5.181 123.913 118.700 0.053 0.000 2.170 191 N HA 0.063 4.803 4.740 0.001 0.000 0.222 191 N C -0.339 175.129 175.510 -0.071 0.000 1.218 191 N CA -0.171 52.897 53.050 0.030 0.000 0.889 191 N CB 0.755 39.286 38.487 0.074 0.000 1.083 191 N HN 0.342 nan 8.380 nan 0.000 0.520 192 K N 0.607 120.929 120.400 -0.131 0.000 2.501 192 K HA 0.342 4.663 4.320 0.001 0.000 0.252 192 K C -1.911 174.730 176.600 0.068 0.000 0.934 192 K CA -0.481 55.699 56.287 -0.178 0.000 0.797 192 K CB 1.972 34.014 32.500 -0.764 0.000 1.270 192 K HN 0.049 nan 8.250 nan 0.000 0.431 193 F N 2.713 122.647 119.950 -0.026 0.000 2.499 193 F HA 0.266 4.793 4.527 0.001 0.000 0.333 193 F C -0.466 175.406 175.800 0.120 0.000 1.138 193 F CA -0.764 57.253 58.000 0.028 0.000 0.945 193 F CB 1.024 40.026 39.000 0.003 0.000 1.181 193 F HN 0.563 nan 8.300 nan 0.000 0.435 194 H N 7.422 126.214 119.070 -0.463 0.000 2.556 194 H HA 0.485 5.042 4.556 0.001 0.000 0.310 194 H C -1.036 173.917 175.328 -0.625 0.000 1.057 194 H CA -0.902 54.928 56.048 -0.364 0.000 1.264 194 H CB 0.946 30.603 29.762 -0.176 0.000 1.404 194 H HN 0.643 nan 8.280 nan 0.000 0.462 195 M N 4.949 124.452 119.600 -0.162 0.000 2.088 195 M HA 0.044 4.524 4.480 0.001 0.000 0.346 195 M C -0.766 175.529 176.300 -0.007 0.000 1.111 195 M CA -0.625 54.553 55.300 -0.203 0.000 1.017 195 M CB 0.999 33.597 32.600 -0.004 0.000 1.568 195 M HN 0.669 nan 8.290 nan 0.000 0.445 196 H N 4.148 123.086 119.070 -0.220 0.000 3.008 196 H HA 0.257 4.814 4.556 0.001 0.000 0.268 196 H C 0.220 175.539 175.328 -0.014 0.000 1.323 196 H CA 0.112 56.089 56.048 -0.119 0.000 1.401 196 H CB 0.243 29.867 29.762 -0.230 0.000 1.556 196 H HN 0.727 nan 8.280 nan 0.000 0.502 197 L N 2.840 123.943 121.223 -0.201 0.000 2.567 197 L HA 0.140 4.481 4.340 0.001 0.000 0.225 197 L C 0.234 176.889 176.870 -0.359 0.000 1.119 197 L CA 0.185 54.932 54.840 -0.155 0.000 0.871 197 L CB 0.029 41.986 42.059 -0.170 0.000 1.036 197 L HN 0.538 nan 8.230 nan 0.000 0.459 198 S N -2.584 112.829 115.700 -0.479 0.000 2.537 198 S HA 0.617 5.087 4.470 0.001 0.000 0.270 198 S C -1.091 173.380 174.600 -0.216 0.000 1.142 198 S CA -0.934 57.018 58.200 -0.412 0.000 0.870 198 S CB 3.150 65.873 63.200 -0.794 0.000 1.112 198 S HN 0.018 nan 8.310 nan 0.000 0.466 199 D N -0.428 119.996 120.400 0.039 0.000 3.103 199 D HA 0.251 4.892 4.640 0.001 0.000 0.337 199 D C -0.413 175.996 176.300 0.181 0.000 1.356 199 D CA -0.395 53.711 54.000 0.178 0.000 0.951 199 D CB 1.336 42.320 40.800 0.306 0.000 1.438 199 D HN 0.473 nan 8.370 nan 0.000 0.562 200 D N -0.212 120.290 120.400 0.170 0.000 2.178 200 D HA -0.112 4.529 4.640 0.001 0.000 0.202 200 D C 1.293 177.679 176.300 0.144 0.000 0.974 200 D CA 1.430 55.502 54.000 0.119 0.000 0.841 200 D CB 0.262 41.104 40.800 0.071 0.000 0.953 200 D HN 0.226 nan 8.370 nan 0.000 0.478 201 Q N -0.480 119.400 119.800 0.133 0.000 2.356 201 Q HA 0.356 4.696 4.340 0.001 0.000 0.205 201 Q C 0.631 176.687 176.000 0.094 0.000 0.901 201 Q CA 0.098 55.957 55.803 0.094 0.000 0.938 201 Q CB 1.547 30.315 28.738 0.050 0.000 1.081 201 Q HN 0.119 nan 8.270 nan 0.000 0.517 202 G N -0.930 107.951 108.800 0.135 0.000 2.556 202 G HA2 0.325 4.285 3.960 0.001 0.000 0.294 202 G HA3 0.325 4.285 3.960 0.001 0.000 0.294 202 G C -2.440 172.590 174.900 0.217 0.000 1.516 202 G CA -0.768 44.425 45.100 0.155 0.000 0.824 202 G HN 0.057 nan 8.290 nan 0.000 0.535 203 W N 2.874 124.208 121.300 0.056 0.000 2.538 203 W HA 0.559 5.219 4.660 0.001 0.000 0.322 203 W C -0.533 176.030 176.519 0.074 0.000 1.028 203 W CA -0.998 56.389 57.345 0.069 0.000 1.228 203 W CB 1.840 31.339 29.460 0.065 0.000 1.356 203 W HN 0.475 nan 8.180 nan 0.000 0.452 204 R N 4.784 125.249 120.500 -0.058 0.000 2.472 204 R HA 0.183 4.523 4.340 0.001 0.000 0.279 204 R C -0.414 176.038 176.300 0.253 0.000 0.953 204 R CA -0.392 55.785 56.100 0.128 0.000 1.088 204 R CB 0.597 31.003 30.300 0.177 0.000 1.197 204 R HN 0.391 nan 8.270 nan 0.000 0.536 205 I N 0.927 121.624 120.570 0.212 0.000 2.466 205 I HA 0.178 4.348 4.170 0.001 0.000 0.289 205 I C -0.080 176.325 176.117 0.479 0.000 1.026 205 I CA -1.017 60.481 61.300 0.330 0.000 1.078 205 I CB 1.803 39.845 38.000 0.070 0.000 1.249 205 I HN -0.001 nan 8.210 nan 0.000 0.429 206 E N 7.786 128.237 120.200 0.420 0.000 2.493 206 E HA 0.084 4.435 4.350 0.001 0.000 0.255 206 E C -1.205 175.536 176.600 0.235 0.000 0.999 206 E CA 0.106 56.690 56.400 0.307 0.000 0.934 206 E CB 0.475 30.378 29.700 0.339 0.000 0.940 206 E HN 0.451 nan 8.360 nan 0.000 0.473 207 I N 6.176 126.862 120.570 0.193 0.000 2.420 207 I HA 0.094 4.264 4.170 0.001 0.000 0.282 207 I C 0.916 177.112 176.117 0.132 0.000 1.019 207 I CA -0.482 60.906 61.300 0.147 0.000 1.130 207 I CB 1.300 39.370 38.000 0.116 0.000 1.262 207 I HN 0.666 nan 8.210 nan 0.000 0.454 208 K N 2.495 122.960 120.400 0.109 0.000 2.147 208 K HA -0.112 4.209 4.320 0.001 0.000 0.205 208 K C 1.709 178.348 176.600 0.065 0.000 1.049 208 K CA 1.540 57.877 56.287 0.083 0.000 0.936 208 K CB 0.170 32.711 32.500 0.068 0.000 0.722 208 K HN 0.668 nan 8.250 nan 0.000 0.446 209 S N -0.677 115.080 115.700 0.095 0.000 2.527 209 S HA -0.051 4.420 4.470 0.001 0.000 0.222 209 S C 0.174 174.678 174.600 -0.161 0.000 0.985 209 S CA -0.111 58.095 58.200 0.010 0.000 0.921 209 S CB -0.162 63.086 63.200 0.079 0.000 0.772 209 S HN 0.321 nan 8.310 nan 0.000 0.529 210 W N 2.109 123.368 121.300 -0.069 0.000 1.890 210 W HA 0.451 5.112 4.660 0.001 0.000 0.293 210 W C -2.373 174.197 176.519 0.086 0.000 0.895 210 W CA -2.084 55.220 57.345 -0.068 0.000 1.968 210 W CB 1.030 30.367 29.460 -0.205 0.000 2.198 210 W HN 0.052 nan 8.180 nan 0.000 0.401 211 P HA -0.175 nan 4.420 nan 0.000 0.220 211 P C 0.912 178.251 177.300 0.064 0.000 1.148 211 P CA 1.580 64.742 63.100 0.105 0.000 0.803 211 P CB 0.519 32.246 31.700 0.045 0.000 0.782 212 D N -0.506 119.970 120.400 0.127 0.000 2.371 212 D HA -0.001 4.639 4.640 0.001 0.000 0.221 212 D C 2.033 178.269 176.300 -0.108 0.000 0.986 212 D CA 0.368 54.292 54.000 -0.127 0.000 0.899 212 D CB -0.502 39.987 40.800 -0.518 0.000 0.902 212 D HN 0.220 nan 8.370 nan 0.000 0.530 213 L N 0.183 121.413 121.223 0.012 0.000 2.079 213 L HA -0.187 4.153 4.340 0.001 0.000 0.210 213 L C 2.028 178.792 176.870 -0.177 0.000 1.081 213 L CA 0.719 55.397 54.840 -0.271 0.000 0.752 213 L CB -0.161 41.425 42.059 -0.788 0.000 0.896 213 L HN 0.083 nan 8.230 nan 0.000 0.433 214 I N -1.107 119.367 120.570 -0.160 0.000 2.512 214 I HA -0.092 4.079 4.170 0.001 0.000 0.247 214 I C 2.521 178.487 176.117 -0.252 0.000 1.094 214 I CA 0.898 62.033 61.300 -0.276 0.000 1.427 214 I CB -1.104 36.558 38.000 -0.564 0.000 1.149 214 I HN 0.169 nan 8.210 nan 0.000 0.438 215 E N 0.804 120.885 120.200 -0.198 0.000 2.160 215 E HA -0.140 4.211 4.350 0.001 0.000 0.195 215 E C 2.215 178.738 176.600 -0.128 0.000 0.991 215 E CA 1.372 57.680 56.400 -0.152 0.000 0.810 215 E CB 0.114 29.740 29.700 -0.122 0.000 0.742 215 E HN 0.520 nan 8.360 nan 0.000 0.466 216 I N -1.394 119.096 120.570 -0.134 0.000 3.443 216 I HA 0.084 4.255 4.170 0.001 0.000 0.277 216 I C 2.208 178.284 176.117 -0.068 0.000 1.169 216 I CA 0.620 61.853 61.300 -0.111 0.000 1.419 216 I CB -0.159 37.751 38.000 -0.149 0.000 1.331 216 I HN -0.005 nan 8.210 nan 0.000 0.458 217 G N 0.592 109.359 108.800 -0.055 0.000 2.598 217 G HA2 -0.173 3.787 3.960 0.001 0.000 0.215 217 G HA3 -0.173 3.787 3.960 0.001 0.000 0.215 217 G C 1.582 176.541 174.900 0.098 0.000 1.131 217 G CA 1.017 46.139 45.100 0.037 0.000 0.785 217 G HN 0.463 nan 8.290 nan 0.000 0.539 218 S N -0.390 115.332 115.700 0.036 0.000 2.556 218 S HA 0.200 4.671 4.470 0.001 0.000 0.216 218 S C 1.615 176.199 174.600 -0.026 0.000 0.970 218 S CA -0.056 58.159 58.200 0.026 0.000 0.912 218 S CB 0.170 63.358 63.200 -0.020 0.000 0.790 218 S HN 0.059 nan 8.310 nan 0.000 0.504 219 K N 1.638 122.022 120.400 -0.027 0.000 2.487 219 K HA 0.320 4.640 4.320 0.001 0.000 0.192 219 K C 0.927 177.515 176.600 -0.020 0.000 1.027 219 K CA 0.378 56.645 56.287 -0.033 0.000 1.054 219 K CB 0.146 32.624 32.500 -0.037 0.000 0.824 219 K HN 0.557 nan 8.250 nan 0.000 0.510 220 G N 0.292 109.087 108.800 -0.008 0.000 2.975 220 G HA2 0.541 4.502 3.960 0.001 0.000 0.291 220 G HA3 0.541 4.502 3.960 0.001 0.000 0.291 220 G C -1.244 173.655 174.900 -0.002 0.000 1.334 220 G CA -0.481 44.617 45.100 -0.004 0.000 0.843 220 G HN 0.110 nan 8.290 nan 0.000 0.548 221 Q N -2.135 117.653 119.800 -0.019 0.000 2.841 221 Q HA 0.483 4.823 4.340 0.001 0.000 0.309 221 Q C -1.423 174.504 176.000 -0.121 0.000 0.868 221 Q CA -0.902 54.858 55.803 -0.072 0.000 0.760 221 Q CB 1.128 29.810 28.738 -0.094 0.000 1.454 221 Q HN 0.524 nan 8.270 nan 0.000 0.449 222 V N 1.273 121.025 119.914 -0.270 0.000 2.617 222 V HA 0.263 4.384 4.120 0.001 0.000 0.304 222 V C 1.473 177.514 176.094 -0.089 0.000 1.040 222 V CA 2.186 64.360 62.300 -0.209 0.000 1.149 222 V CB 0.133 31.790 31.823 -0.277 0.000 0.914 222 V HN 1.116 nan 8.190 nan 0.000 0.487 223 G N 3.587 112.395 108.800 0.013 0.000 2.179 223 G HA2 -0.046 3.915 3.960 0.001 0.000 0.260 223 G HA3 -0.046 3.915 3.960 0.001 0.000 0.260 223 G C 1.127 176.055 174.900 0.048 0.000 0.977 223 G CA 0.412 45.551 45.100 0.066 0.000 0.641 223 G HN 2.360 nan 8.290 nan 0.000 0.533 224 G N -0.969 107.844 108.800 0.021 0.000 2.153 224 G HA2 0.153 4.114 3.960 0.001 0.000 0.252 224 G HA3 0.153 4.114 3.960 0.001 0.000 0.252 224 G C 1.631 176.548 174.900 0.028 0.000 0.994 224 G CA 0.975 46.086 45.100 0.019 0.000 0.698 224 G HN 2.139 nan 8.290 nan 0.000 0.521 225 G N 0.225 109.053 108.800 0.047 0.000 2.744 225 G HA2 0.431 4.391 3.960 0.001 0.000 0.257 225 G HA3 0.431 4.391 3.960 0.001 0.000 0.257 225 G C -0.130 174.787 174.900 0.028 0.000 1.244 225 G CA 0.192 45.323 45.100 0.052 0.000 0.916 225 G HN 0.241 nan 8.290 nan 0.000 0.564 226 P HA 0.113 nan 4.420 nan 0.000 0.231 226 P C 1.312 178.599 177.300 -0.022 0.000 1.168 226 P CA 1.230 64.332 63.100 0.002 0.000 0.779 226 P CB 0.115 31.817 31.700 0.004 0.000 0.844 227 G N -0.115 108.679 108.800 -0.011 0.000 2.509 227 G HA2 0.164 4.124 3.960 0.001 0.000 0.259 227 G HA3 0.164 4.124 3.960 0.001 0.000 0.259 227 G C 0.103 174.844 174.900 -0.265 0.000 1.169 227 G CA 0.040 45.106 45.100 -0.056 0.000 0.953 227 G HN 0.746 nan 8.290 nan 0.000 0.563 228 G N -2.553 105.936 108.800 -0.519 0.000 2.368 228 G HA2 0.701 4.662 3.960 0.001 0.000 0.302 228 G HA3 0.701 4.662 3.960 0.001 0.000 0.302 228 G C -0.900 173.331 174.900 -1.114 0.000 1.329 228 G CA 0.412 44.830 45.100 -1.137 0.000 0.935 228 G HN 2.633 nan 8.290 nan 0.000 0.590 229 Y N -2.202 117.366 120.300 -1.220 0.000 2.713 229 Y HA 0.749 5.299 4.550 0.001 0.000 0.335 229 Y C -1.890 173.822 175.900 -0.313 0.000 1.222 229 Y CA -2.026 55.722 58.100 -0.587 0.000 1.061 229 Y CB 0.841 39.190 38.460 -0.184 0.000 1.314 229 Y HN 0.748 nan 8.280 nan 0.000 0.453 230 Y N 1.436 121.875 120.300 0.232 0.000 2.328 230 Y HA 0.494 5.045 4.550 0.001 0.000 0.337 230 Y C 0.844 176.868 175.900 0.206 0.000 1.008 230 Y CA -0.810 57.385 58.100 0.159 0.000 1.129 230 Y CB 1.496 40.147 38.460 0.317 0.000 1.185 230 Y HN 0.781 nan 8.280 nan 0.000 0.476 231 T N -1.098 113.581 114.554 0.208 0.000 2.748 231 T HA 0.040 4.390 4.350 0.001 0.000 0.304 231 T C 0.980 175.872 174.700 0.321 0.000 1.041 231 T CA -0.457 61.828 62.100 0.307 0.000 1.033 231 T CB 0.728 69.717 68.868 0.202 0.000 0.995 231 T HN 0.772 nan 8.240 nan 0.000 0.536 232 Q N 0.016 119.978 119.800 0.271 0.000 2.170 232 Q HA -0.129 4.211 4.340 0.001 0.000 0.203 232 Q C 2.296 178.446 176.000 0.250 0.000 0.976 232 Q CA 1.254 57.209 55.803 0.252 0.000 0.858 232 Q CB -0.053 28.794 28.738 0.182 0.000 0.907 232 Q HN 0.667 nan 8.270 nan 0.000 0.433 233 E N 1.070 121.384 120.200 0.189 0.000 2.077 233 E HA -0.187 4.163 4.350 0.001 0.000 0.193 233 E C 1.931 178.613 176.600 0.136 0.000 0.989 233 E CA 1.139 57.625 56.400 0.143 0.000 0.800 233 E CB -0.079 29.686 29.700 0.109 0.000 0.746 233 E HN 0.479 nan 8.360 nan 0.000 0.452 234 Q N -0.536 119.364 119.800 0.166 0.000 2.119 234 Q HA -0.111 4.230 4.340 0.001 0.000 0.201 234 Q C 2.051 178.122 176.000 0.118 0.000 0.972 234 Q CA 1.001 56.891 55.803 0.144 0.000 0.847 234 Q CB -0.236 28.630 28.738 0.214 0.000 0.903 234 Q HN 0.213 nan 8.270 nan 0.000 0.433 235 F N 1.830 121.819 119.950 0.065 0.000 2.134 235 F HA -0.182 4.345 4.527 0.001 0.000 0.299 235 F C 1.839 177.646 175.800 0.011 0.000 1.097 235 F CA 1.436 59.441 58.000 0.007 0.000 1.264 235 F CB 0.096 39.139 39.000 0.073 0.000 1.001 235 F HN -0.152 nan 8.300 nan 0.000 0.479 236 K N -0.265 120.200 120.400 0.109 0.000 2.097 236 K HA -0.227 4.093 4.320 0.001 0.000 0.206 236 K C 1.795 178.346 176.600 -0.083 0.000 1.049 236 K CA 1.648 57.935 56.287 0.001 0.000 0.933 236 K CB -0.478 32.078 32.500 0.093 0.000 0.717 236 K HN 0.289 nan 8.250 nan 0.000 0.442 237 D N 1.125 121.495 120.400 -0.050 0.000 2.117 237 D HA -0.108 4.532 4.640 0.001 0.000 0.197 237 D C 1.737 177.977 176.300 -0.100 0.000 0.987 237 D CA 0.958 54.928 54.000 -0.051 0.000 0.829 237 D CB 0.008 40.793 40.800 -0.026 0.000 0.961 237 D HN 0.099 nan 8.370 nan 0.000 0.460 238 I N -0.345 120.109 120.570 -0.194 0.000 2.179 238 I HA -0.254 3.916 4.170 0.001 0.000 0.242 238 I C 2.470 178.458 176.117 -0.215 0.000 1.088 238 I CA 0.587 61.745 61.300 -0.236 0.000 1.357 238 I CB -0.238 37.555 38.000 -0.345 0.000 1.051 238 I HN -0.040 nan 8.210 nan 0.000 0.409 239 V N 0.022 119.720 119.914 -0.360 0.000 2.282 239 V HA -0.356 3.764 4.120 0.001 0.000 0.249 239 V C 2.616 178.618 176.094 -0.153 0.000 1.057 239 V CA 2.388 64.520 62.300 -0.280 0.000 1.032 239 V CB -0.760 30.863 31.823 -0.333 0.000 0.645 239 V HN 0.498 nan 8.190 nan 0.000 0.447 240 S N -1.447 114.183 115.700 -0.116 0.000 2.368 240 S HA -0.258 4.213 4.470 0.001 0.000 0.225 240 S C 1.995 176.548 174.600 -0.079 0.000 1.030 240 S CA 1.850 59.998 58.200 -0.088 0.000 0.999 240 S CB -0.483 62.686 63.200 -0.051 0.000 0.844 240 S HN 0.643 nan 8.310 nan 0.000 0.459 241 Y N 1.986 122.184 120.300 -0.169 0.000 2.165 241 Y HA -0.102 4.449 4.550 0.001 0.000 0.286 241 Y C 2.468 178.248 175.900 -0.201 0.000 1.155 241 Y CA 1.475 59.473 58.100 -0.169 0.000 1.164 241 Y CB -0.867 37.496 38.460 -0.161 0.000 0.978 241 Y HN 0.342 nan 8.280 nan 0.000 0.513 242 A N 0.080 122.855 122.820 -0.075 0.000 1.930 242 A HA -0.097 4.224 4.320 0.001 0.000 0.217 242 A C 2.402 179.826 177.584 -0.266 0.000 1.175 242 A CA 1.684 53.624 52.037 -0.161 0.000 0.627 242 A CB -1.440 17.507 19.000 -0.089 0.000 0.815 242 A HN 0.566 nan 8.150 nan 0.000 0.443 243 A N -0.086 122.577 122.820 -0.261 0.000 1.978 243 A HA -0.190 4.131 4.320 0.001 0.000 0.220 243 A C 1.814 179.051 177.584 -0.578 0.000 1.170 243 A CA 1.698 53.520 52.037 -0.358 0.000 0.636 243 A CB -0.522 18.319 19.000 -0.265 0.000 0.810 243 A HN 0.637 nan 8.150 nan 0.000 0.448 244 E N -0.905 118.994 120.200 -0.502 0.000 2.409 244 E HA -0.096 4.255 4.350 0.001 0.000 0.198 244 E C 1.434 177.603 176.600 -0.717 0.000 1.024 244 E CA 0.622 56.695 56.400 -0.546 0.000 0.861 244 E CB -0.017 29.436 29.700 -0.410 0.000 0.788 244 E HN 0.540 nan 8.360 nan 0.000 0.521 245 R N -0.679 119.368 120.500 -0.755 0.000 2.509 245 R HA 0.120 4.460 4.340 0.001 0.000 0.300 245 R C -0.610 175.232 176.300 -0.763 0.000 0.985 245 R CA -0.192 55.302 56.100 -1.011 0.000 1.092 245 R CB 0.272 30.313 30.300 -0.432 0.000 1.237 245 R HN 0.139 nan 8.270 nan 0.000 0.546 246 Y N -0.135 119.805 120.300 -0.599 0.000 3.491 246 Y HA -0.264 4.286 4.550 0.001 0.000 0.215 246 Y C -0.230 175.571 175.900 -0.165 0.000 1.219 246 Y CA 0.180 58.095 58.100 -0.309 0.000 1.485 246 Y CB -1.812 36.499 38.460 -0.249 0.000 1.450 246 Y HN 0.161 nan 8.280 nan 0.000 0.603 247 I N 0.743 121.245 120.570 -0.114 0.000 2.354 247 I HA 0.194 4.365 4.170 0.001 0.000 0.292 247 I C 0.469 176.572 176.117 -0.023 0.000 0.989 247 I CA -0.642 60.635 61.300 -0.038 0.000 1.188 247 I CB 1.539 39.518 38.000 -0.035 0.000 1.342 247 I HN 0.174 nan 8.210 nan 0.000 0.457 248 E N 5.985 126.199 120.200 0.023 0.000 2.289 248 E HA 0.317 4.668 4.350 0.001 0.000 0.278 248 E C -1.288 175.375 176.600 0.105 0.000 1.032 248 E CA -0.532 55.905 56.400 0.062 0.000 0.854 248 E CB 1.284 31.044 29.700 0.101 0.000 1.046 248 E HN 0.333 nan 8.360 nan 0.000 0.409 249 V N 6.412 126.394 119.914 0.113 0.000 2.370 249 V HA 0.279 4.399 4.120 0.001 0.000 0.279 249 V C -0.198 176.006 176.094 0.184 0.000 1.029 249 V CA -0.567 61.828 62.300 0.157 0.000 0.870 249 V CB 1.002 32.876 31.823 0.085 0.000 0.984 249 V HN 0.569 nan 8.190 nan 0.000 0.451 250 I N 8.485 129.160 120.570 0.175 0.000 2.390 250 I HA 0.406 4.577 4.170 0.001 0.000 0.283 250 I C -2.270 173.936 176.117 0.148 0.000 1.016 250 I CA -1.884 59.514 61.300 0.164 0.000 1.151 250 I CB 1.956 40.024 38.000 0.113 0.000 1.293 250 I HN 0.440 nan 8.210 nan 0.000 0.458 251 P HA 0.206 nan 4.420 nan 0.000 0.284 251 P C -0.816 176.523 177.300 0.064 0.000 1.253 251 P CA -0.449 62.742 63.100 0.152 0.000 0.800 251 P CB 1.320 33.081 31.700 0.103 0.000 0.961 252 E N 2.842 123.063 120.200 0.035 0.000 2.176 252 E HA 0.402 4.752 4.350 0.001 0.000 0.267 252 E C -1.011 175.520 176.600 -0.115 0.000 0.893 252 E CA -0.724 55.678 56.400 0.004 0.000 0.761 252 E CB 0.887 30.610 29.700 0.039 0.000 1.133 252 E HN 0.268 nan 8.360 nan 0.000 0.409 253 I N 4.190 124.714 120.570 -0.076 0.000 2.390 253 I HA 0.186 4.356 4.170 0.001 0.000 0.283 253 I C -0.185 175.951 176.117 0.031 0.000 1.016 253 I CA -0.730 60.478 61.300 -0.153 0.000 1.151 253 I CB 1.012 38.925 38.000 -0.144 0.000 1.293 253 I HN 0.573 nan 8.210 nan 0.000 0.458 254 D N 8.671 129.088 120.400 0.027 0.000 2.351 254 D HA 0.537 5.178 4.640 0.001 0.000 0.251 254 D C -0.382 176.077 176.300 0.266 0.000 1.137 254 D CA 0.208 54.344 54.000 0.228 0.000 0.879 254 D CB 0.821 41.757 40.800 0.227 0.000 1.181 254 D HN 0.521 nan 8.370 nan 0.000 0.448 255 M N 1.796 121.613 119.600 0.361 0.000 2.603 255 M HA 0.368 4.848 4.480 0.001 0.000 0.275 255 M C -2.661 173.847 176.300 0.347 0.000 1.226 255 M CA -1.449 54.034 55.300 0.306 0.000 0.870 255 M CB 2.693 35.557 32.600 0.440 0.000 1.716 255 M HN -0.135 nan 8.290 nan 0.000 0.482 256 P HA 0.129 nan 4.420 nan 0.000 0.236 256 P C 0.615 177.825 177.300 -0.149 0.000 1.177 256 P CA 0.878 63.660 63.100 -0.530 0.000 0.773 256 P CB 0.166 31.224 31.700 -1.069 0.000 0.878 257 G N -0.948 107.866 108.800 0.022 0.000 2.557 257 G HA2 0.166 4.126 3.960 0.001 0.000 0.292 257 G HA3 0.166 4.126 3.960 0.001 0.000 0.292 257 G C -0.208 174.740 174.900 0.079 0.000 1.237 257 G CA -0.318 44.776 45.100 -0.009 0.000 0.978 257 G HN 0.252 nan 8.290 nan 0.000 0.498 258 H N -1.386 117.609 119.070 -0.125 0.000 2.713 258 H HA -0.180 4.376 4.556 0.001 0.000 0.311 258 H C 1.168 176.484 175.328 -0.020 0.000 1.175 258 H CA 1.247 57.233 56.048 -0.102 0.000 1.143 258 H CB -1.763 27.994 29.762 -0.008 0.000 1.434 258 H HN 0.642 nan 8.280 nan 0.000 0.418 259 T N -4.666 109.895 114.554 0.012 0.000 3.132 259 T HA 0.057 4.407 4.350 0.001 0.000 0.274 259 T C 1.364 176.107 174.700 0.071 0.000 1.011 259 T CA 0.267 62.421 62.100 0.090 0.000 0.899 259 T CB 0.304 69.209 68.868 0.061 0.000 1.089 259 T HN 0.226 nan 8.240 nan 0.000 0.543 260 N N 2.258 120.975 118.700 0.029 0.000 2.137 260 N HA -0.100 4.640 4.740 0.001 0.000 0.190 260 N C 2.059 177.631 175.510 0.103 0.000 1.017 260 N CA 1.589 54.686 53.050 0.079 0.000 0.859 260 N CB -0.415 38.170 38.487 0.163 0.000 1.002 260 N HN 0.553 nan 8.380 nan 0.000 0.428 261 A N 0.058 122.972 122.820 0.156 0.000 1.933 261 A HA 0.031 4.352 4.320 0.001 0.000 0.218 261 A C 2.304 179.971 177.584 0.137 0.000 1.175 261 A CA 1.758 53.902 52.037 0.177 0.000 0.628 261 A CB -1.107 18.057 19.000 0.273 0.000 0.814 261 A HN 0.426 nan 8.150 nan 0.000 0.444 262 A N -0.129 122.789 122.820 0.163 0.000 1.873 262 A HA -0.017 4.304 4.320 0.001 0.000 0.215 262 A C 2.091 179.619 177.584 -0.094 0.000 1.186 262 A CA 1.441 53.456 52.037 -0.037 0.000 0.616 262 A CB -0.624 18.346 19.000 -0.051 0.000 0.823 262 A HN 0.471 nan 8.150 nan 0.000 0.442 263 L N -0.899 120.290 121.223 -0.056 0.000 2.275 263 L HA -0.127 4.213 4.340 0.001 0.000 0.215 263 L C 2.744 179.596 176.870 -0.031 0.000 1.119 263 L CA 0.811 55.615 54.840 -0.059 0.000 0.790 263 L CB -0.367 41.673 42.059 -0.032 0.000 0.919 263 L HN 0.437 nan 8.230 nan 0.000 0.443 264 A N -1.352 121.459 122.820 -0.015 0.000 2.132 264 A HA 0.006 4.326 4.320 0.001 0.000 0.213 264 A C 2.359 179.897 177.584 -0.076 0.000 1.154 264 A CA 0.932 52.953 52.037 -0.027 0.000 0.753 264 A CB -0.073 18.927 19.000 0.001 0.000 0.826 264 A HN 0.306 nan 8.150 nan 0.000 0.469 265 S N -1.694 113.949 115.700 -0.095 0.000 2.441 265 S HA 0.184 4.655 4.470 0.001 0.000 0.224 265 S C -0.303 174.035 174.600 -0.437 0.000 1.043 265 S CA 0.450 58.515 58.200 -0.226 0.000 0.948 265 S CB -0.142 62.968 63.200 -0.151 0.000 0.810 265 S HN 0.528 nan 8.310 nan 0.000 0.504 266 Y N 0.640 120.899 120.300 -0.069 0.000 2.332 266 Y HA 0.490 5.041 4.550 0.001 0.000 0.326 266 Y C 1.195 177.066 175.900 -0.049 0.000 0.978 266 Y CA -0.949 57.138 58.100 -0.022 0.000 1.205 266 Y CB 1.143 39.650 38.460 0.079 0.000 1.131 266 Y HN 0.128 nan 8.280 nan 0.000 0.462 267 G N 1.865 110.704 108.800 0.065 0.000 2.450 267 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 267 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 267 G C 1.346 176.275 174.900 0.048 0.000 1.130 267 G CA 0.930 46.049 45.100 0.031 0.000 0.760 267 G HN 0.728 nan 8.290 nan 0.000 0.557 268 E N 0.727 120.986 120.200 0.100 0.000 2.409 268 E HA -0.028 4.322 4.350 0.001 0.000 0.198 268 E C 2.052 178.676 176.600 0.040 0.000 1.024 268 E CA 0.328 56.776 56.400 0.080 0.000 0.861 268 E CB -0.360 29.408 29.700 0.114 0.000 0.788 268 E HN 0.478 nan 8.360 nan 0.000 0.521 269 L N 0.688 121.909 121.223 -0.004 0.000 2.554 269 L HA 0.094 4.434 4.340 0.001 0.000 0.226 269 L C 0.650 177.473 176.870 -0.079 0.000 1.137 269 L CA 0.098 54.870 54.840 -0.115 0.000 0.863 269 L CB -0.293 41.589 42.059 -0.295 0.000 0.985 269 L HN 0.020 nan 8.230 nan 0.000 0.451 270 N N -0.232 118.447 118.700 -0.034 0.000 2.417 270 N HA 0.223 4.963 4.740 0.001 0.000 0.300 270 N C -1.876 173.630 175.510 -0.007 0.000 1.102 270 N CA -1.349 51.688 53.050 -0.023 0.000 0.886 270 N CB 1.795 40.272 38.487 -0.016 0.000 1.203 270 N HN -0.301 nan 8.380 nan 0.000 0.496 271 P HA -0.162 nan 4.420 nan 0.000 0.216 271 P C 0.547 177.850 177.300 0.005 0.000 1.150 271 P CA 1.443 64.546 63.100 0.005 0.000 0.843 271 P CB 0.162 31.865 31.700 0.004 0.000 0.787 272 D N -2.256 118.145 120.400 0.001 0.000 2.340 272 D HA 0.095 4.735 4.640 0.001 0.000 0.220 272 D C 1.397 177.698 176.300 0.002 0.000 1.039 272 D CA 0.524 54.525 54.000 0.001 0.000 0.866 272 D CB -1.042 39.756 40.800 -0.003 0.000 0.913 272 D HN 0.215 nan 8.370 nan 0.000 0.523 273 G N 0.123 108.926 108.800 0.005 0.000 2.189 273 G HA2 -0.344 3.616 3.960 0.001 0.000 0.267 273 G HA3 -0.344 3.616 3.960 0.001 0.000 0.267 273 G C 0.163 175.066 174.900 0.005 0.000 0.975 273 G CA 0.499 45.605 45.100 0.010 0.000 0.644 273 G HN 0.497 nan 8.290 nan 0.000 0.537 274 K N 0.308 120.706 120.400 -0.003 0.000 2.138 274 K HA 0.520 4.841 4.320 0.001 0.000 0.263 274 K C 0.735 177.326 176.600 -0.016 0.000 0.965 274 K CA -0.897 55.383 56.287 -0.011 0.000 0.868 274 K CB 1.131 33.623 32.500 -0.014 0.000 1.083 274 K HN 0.207 nan 8.250 nan 0.000 0.443 275 R N 2.107 122.591 120.500 -0.027 0.000 2.570 275 R HA 0.043 4.383 4.340 0.001 0.000 0.277 275 R C 0.154 176.438 176.300 -0.027 0.000 1.039 275 R CA -0.036 56.043 56.100 -0.036 0.000 1.065 275 R CB 0.360 30.623 30.300 -0.060 0.000 0.964 275 R HN 0.252 nan 8.270 nan 0.000 0.428 276 K N 1.557 121.945 120.400 -0.019 0.000 2.319 276 K HA 0.109 4.429 4.320 0.001 0.000 0.265 276 K C 0.108 176.700 176.600 -0.015 0.000 1.000 276 K CA -0.085 56.197 56.287 -0.009 0.000 0.943 276 K CB 0.881 33.390 32.500 0.015 0.000 0.950 276 K HN 0.668 nan 8.250 nan 0.000 0.485 277 A N 3.382 126.192 122.820 -0.017 0.000 2.445 277 A HA 0.141 4.462 4.320 0.001 0.000 0.242 277 A C 0.570 178.151 177.584 -0.005 0.000 1.075 277 A CA -0.260 51.765 52.037 -0.020 0.000 0.777 277 A CB 0.070 19.052 19.000 -0.029 0.000 1.013 277 A HN 0.592 nan 8.150 nan 0.000 0.493 278 M N 1.830 121.427 119.600 -0.004 0.000 2.248 278 M HA 0.161 4.641 4.480 0.001 0.000 0.337 278 M C 0.378 176.685 176.300 0.012 0.000 1.121 278 M CA 0.616 55.924 55.300 0.013 0.000 1.155 278 M CB 0.064 32.668 32.600 0.006 0.000 1.514 278 M HN 0.572 nan 8.290 nan 0.000 0.452 279 R N 1.553 122.075 120.500 0.038 0.000 2.445 279 R HA 0.368 4.708 4.340 0.001 0.000 0.308 279 R C 0.631 176.948 176.300 0.029 0.000 0.961 279 R CA -0.122 55.996 56.100 0.029 0.000 0.862 279 R CB 1.117 31.467 30.300 0.083 0.000 1.144 279 R HN 0.807 nan 8.270 nan 0.000 0.447 280 T N -3.247 111.310 114.554 0.005 0.000 3.091 280 T HA 0.049 4.399 4.350 0.001 0.000 0.277 280 T C 0.421 175.121 174.700 -0.001 0.000 0.996 280 T CA -0.492 61.608 62.100 -0.001 0.000 0.897 280 T CB 0.088 68.954 68.868 -0.003 0.000 1.109 280 T HN 0.532 nan 8.240 nan 0.000 0.534 281 D N 1.892 122.292 120.400 -0.001 0.000 2.440 281 D HA 0.152 4.792 4.640 0.001 0.000 0.269 281 D C 0.855 177.165 176.300 0.017 0.000 1.249 281 D CA 0.059 54.057 54.000 -0.002 0.000 1.055 281 D CB 0.662 41.444 40.800 -0.029 0.000 1.104 281 D HN 0.200 nan 8.370 nan 0.000 0.561 282 T N -4.436 110.125 114.554 0.011 0.000 3.129 282 T HA 0.535 4.885 4.350 0.001 0.000 0.267 282 T C 0.736 175.442 174.700 0.010 0.000 1.018 282 T CA -0.293 61.815 62.100 0.013 0.000 0.903 282 T CB -0.344 68.525 68.868 0.002 0.000 1.067 282 T HN 0.641 nan 8.240 nan 0.000 0.549 283 A N 1.728 124.569 122.820 0.035 0.000 2.425 283 A HA 0.638 4.958 4.320 0.001 0.000 0.242 283 A C 0.523 178.180 177.584 0.121 0.000 1.077 283 A CA -0.249 51.822 52.037 0.056 0.000 0.781 283 A CB 0.117 19.136 19.000 0.032 0.000 1.020 283 A HN 1.120 nan 8.150 nan 0.000 0.494 284 V N -1.097 118.819 119.914 0.004 0.000 3.074 284 V HA 0.918 5.038 4.120 0.001 0.000 0.314 284 V C 0.761 176.725 176.094 -0.217 0.000 1.117 284 V CA 0.040 62.227 62.300 -0.188 0.000 1.014 284 V CB 0.957 32.657 31.823 -0.204 0.000 1.057 284 V HN 2.562 nan 8.190 nan 0.000 0.438 285 G N 1.349 109.848 108.800 -0.500 0.000 2.213 285 G HA2 -0.310 3.651 3.960 0.001 0.000 0.236 285 G HA3 -0.310 3.651 3.960 0.001 0.000 0.236 285 G C 0.329 175.077 174.900 -0.253 0.000 0.991 285 G CA 1.089 45.991 45.100 -0.331 0.000 0.629 285 G HN 2.061 nan 8.290 nan 0.000 0.517 286 Y N 1.771 121.955 120.300 -0.194 0.000 2.490 286 Y HA 0.553 5.104 4.550 0.001 0.000 0.285 286 Y C 1.504 177.337 175.900 -0.112 0.000 1.117 286 Y CA 0.255 58.277 58.100 -0.130 0.000 1.262 286 Y CB -0.546 37.847 38.460 -0.111 0.000 1.043 286 Y HN 0.582 nan 8.280 nan 0.000 0.553 287 S N 0.152 115.532 115.700 -0.534 0.000 2.616 287 S HA 0.616 5.086 4.470 0.001 0.000 0.277 287 S C -0.167 174.323 174.600 -0.183 0.000 1.234 287 S CA -0.191 57.840 58.200 -0.280 0.000 1.028 287 S CB 1.935 64.895 63.200 -0.400 0.000 0.988 287 S HN 0.349 nan 8.310 nan 0.000 0.522 288 T N 1.517 116.007 114.554 -0.106 0.000 3.097 288 T HA 0.392 4.742 4.350 0.001 0.000 0.332 288 T C -0.705 173.930 174.700 -0.108 0.000 1.269 288 T CA -0.768 61.266 62.100 -0.109 0.000 1.076 288 T CB 0.440 69.260 68.868 -0.080 0.000 1.209 288 T HN 0.680 nan 8.240 nan 0.000 0.474 289 L N 3.929 125.057 121.223 -0.158 0.000 2.473 289 L HA 0.409 4.750 4.340 0.001 0.000 0.268 289 L C 0.991 177.796 176.870 -0.108 0.000 1.215 289 L CA -0.397 54.354 54.840 -0.149 0.000 0.823 289 L CB 0.332 42.290 42.059 -0.169 0.000 1.099 289 L HN 0.583 nan 8.230 nan 0.000 0.483 290 M N 2.899 122.461 119.600 -0.063 0.000 2.266 290 M HA 0.118 4.598 4.480 0.001 0.000 0.340 290 M C -1.587 174.753 176.300 0.067 0.000 1.486 290 M CA -1.491 53.809 55.300 -0.000 0.000 1.209 290 M CB 0.708 33.312 32.600 0.007 0.000 1.714 290 M HN 0.282 nan 8.290 nan 0.000 0.459 291 P HA -0.063 nan 4.420 nan 0.000 0.223 291 P C 0.611 178.218 177.300 0.512 0.000 1.151 291 P CA 0.996 64.318 63.100 0.371 0.000 0.787 291 P CB 0.254 32.150 31.700 0.327 0.000 0.788 292 R N -0.969 119.707 120.500 0.293 0.000 2.546 292 R HA 0.465 4.806 4.340 0.001 0.000 0.320 292 R C 0.239 176.682 176.300 0.238 0.000 1.021 292 R CA -0.315 55.934 56.100 0.248 0.000 1.088 292 R CB 0.297 30.640 30.300 0.071 0.000 1.278 292 R HN 0.047 nan 8.270 nan 0.000 0.557 293 A N 1.009 123.975 122.820 0.243 0.000 2.288 293 A HA 0.376 4.696 4.320 0.001 0.000 0.320 293 A C 0.880 178.616 177.584 0.254 0.000 1.217 293 A CA -0.507 51.639 52.037 0.182 0.000 0.840 293 A CB 1.176 20.234 19.000 0.097 0.000 1.179 293 A HN -0.051 nan 8.150 nan 0.000 0.504 294 E N 1.679 122.028 120.200 0.249 0.000 2.153 294 E HA -0.174 4.177 4.350 0.001 0.000 0.194 294 E C 1.562 178.299 176.600 0.229 0.000 0.988 294 E CA 0.909 57.484 56.400 0.292 0.000 0.811 294 E CB -0.193 29.627 29.700 0.199 0.000 0.746 294 E HN 0.787 nan 8.360 nan 0.000 0.466 295 I N 1.411 122.076 120.570 0.158 0.000 2.248 295 I HA -0.271 3.899 4.170 0.001 0.000 0.248 295 I C 1.908 178.087 176.117 0.103 0.000 1.107 295 I CA 1.532 62.922 61.300 0.149 0.000 1.373 295 I CB -0.506 37.571 38.000 0.128 0.000 1.055 295 I HN -0.017 nan 8.210 nan 0.000 0.418 296 T N -0.132 114.418 114.554 -0.007 0.000 2.684 296 T HA -0.214 4.137 4.350 0.001 0.000 0.267 296 T C 1.659 176.238 174.700 -0.202 0.000 1.036 296 T CA 2.182 64.183 62.100 -0.166 0.000 1.148 296 T CB -0.494 68.163 68.868 -0.352 0.000 0.863 296 T HN 0.400 nan 8.240 nan 0.000 0.436 297 Y N 0.935 121.309 120.300 0.123 0.000 2.395 297 Y HA 0.065 4.616 4.550 0.001 0.000 0.293 297 Y C 2.670 178.594 175.900 0.039 0.000 1.123 297 Y CA 0.239 58.363 58.100 0.039 0.000 1.227 297 Y CB -0.455 38.001 38.460 -0.008 0.000 1.012 297 Y HN 0.108 nan 8.280 nan 0.000 0.552 298 Q N 0.319 120.239 119.800 0.200 0.000 2.046 298 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 298 Q C 2.086 178.175 176.000 0.149 0.000 0.975 298 Q CA 1.798 57.714 55.803 0.189 0.000 0.836 298 Q CB -0.870 28.012 28.738 0.241 0.000 0.896 298 Q HN 0.440 nan 8.270 nan 0.000 0.428 299 F N -0.201 119.691 119.950 -0.096 0.000 2.065 299 F HA -0.240 4.288 4.527 0.001 0.000 0.298 299 F C 1.898 177.449 175.800 -0.413 0.000 1.112 299 F CA 1.841 59.505 58.000 -0.560 0.000 1.212 299 F CB -0.651 37.840 39.000 -0.848 0.000 0.975 299 F HN -0.010 nan 8.300 nan 0.000 0.476 300 V N 0.552 120.296 119.914 -0.283 0.000 2.332 300 V HA -0.336 3.784 4.120 0.001 0.000 0.248 300 V C 2.407 178.317 176.094 -0.306 0.000 1.055 300 V CA 2.307 64.420 62.300 -0.312 0.000 1.038 300 V CB -0.869 30.889 31.823 -0.109 0.000 0.651 300 V HN 0.511 nan 8.190 nan 0.000 0.450 301 E N 0.009 120.101 120.200 -0.180 0.000 2.077 301 E HA -0.259 4.092 4.350 0.001 0.000 0.193 301 E C 1.863 178.297 176.600 -0.276 0.000 0.989 301 E CA 1.587 57.880 56.400 -0.178 0.000 0.800 301 E CB -0.109 29.588 29.700 -0.004 0.000 0.746 301 E HN 0.597 nan 8.360 nan 0.000 0.452 302 D N 0.053 120.336 120.400 -0.195 0.000 2.117 302 D HA -0.148 4.492 4.640 0.001 0.000 0.197 302 D C 2.084 178.230 176.300 -0.256 0.000 0.987 302 D CA 1.166 55.084 54.000 -0.135 0.000 0.829 302 D CB -0.251 40.620 40.800 0.117 0.000 0.961 302 D HN 0.125 nan 8.370 nan 0.000 0.460 303 V N 1.363 121.013 119.914 -0.440 0.000 2.261 303 V HA -0.226 3.894 4.120 0.001 0.000 0.246 303 V C 2.591 178.519 176.094 -0.276 0.000 1.047 303 V CA 1.206 63.288 62.300 -0.363 0.000 1.015 303 V CB -0.401 31.138 31.823 -0.474 0.000 0.642 303 V HN 0.184 nan 8.190 nan 0.000 0.446 304 I N 0.032 120.403 120.570 -0.331 0.000 2.208 304 I HA -0.271 3.899 4.170 0.001 0.000 0.245 304 I C 2.756 178.609 176.117 -0.441 0.000 1.097 304 I CA 1.882 62.982 61.300 -0.334 0.000 1.363 304 I CB -0.495 37.307 38.000 -0.331 0.000 1.051 304 I HN 0.363 nan 8.210 nan 0.000 0.413 305 S N 0.530 115.837 115.700 -0.655 0.000 2.359 305 S HA -0.241 4.230 4.470 0.001 0.000 0.224 305 S C 1.926 176.393 174.600 -0.222 0.000 1.035 305 S CA 1.755 59.572 58.200 -0.639 0.000 1.018 305 S CB -0.224 62.676 63.200 -0.501 0.000 0.876 305 S HN 0.441 nan 8.310 nan 0.000 0.448 306 E N -0.055 120.049 120.200 -0.160 0.000 2.107 306 E HA -0.085 4.265 4.350 0.001 0.000 0.191 306 E C 2.063 178.625 176.600 -0.063 0.000 0.982 306 E CA 0.959 57.321 56.400 -0.064 0.000 0.809 306 E CB -0.223 29.460 29.700 -0.027 0.000 0.756 306 E HN 0.375 nan 8.360 nan 0.000 0.459 307 L N 1.017 122.172 121.223 -0.113 0.000 2.056 307 L HA -0.054 4.286 4.340 0.001 0.000 0.207 307 L C 2.226 179.063 176.870 -0.055 0.000 1.078 307 L CA 1.749 56.510 54.840 -0.131 0.000 0.749 307 L CB -0.626 41.331 42.059 -0.170 0.000 0.901 307 L HN 0.001 nan 8.230 nan 0.000 0.433 308 A N -0.601 122.189 122.820 -0.051 0.000 1.933 308 A HA -0.123 4.198 4.320 0.001 0.000 0.218 308 A C 2.424 180.042 177.584 0.057 0.000 1.175 308 A CA 1.651 53.699 52.037 0.018 0.000 0.628 308 A CB -1.064 17.959 19.000 0.038 0.000 0.814 308 A HN 0.520 nan 8.150 nan 0.000 0.444 309 A N 0.239 123.088 122.820 0.047 0.000 2.019 309 A HA -0.029 4.292 4.320 0.001 0.000 0.219 309 A C 1.923 179.560 177.584 0.088 0.000 1.164 309 A CA 1.517 53.595 52.037 0.069 0.000 0.644 309 A CB -0.655 18.381 19.000 0.060 0.000 0.805 309 A HN 1.077 nan 8.150 nan 0.000 0.449 310 I N -5.117 115.518 120.570 0.109 0.000 4.082 310 I HA 0.338 4.508 4.170 0.001 0.000 0.337 310 I C 0.493 176.788 176.117 0.298 0.000 1.352 310 I CA 0.154 61.566 61.300 0.187 0.000 1.097 310 I CB 0.620 38.750 38.000 0.216 0.000 1.048 310 I HN 0.089 nan 8.210 nan 0.000 0.393 311 S N 3.227 119.073 115.700 0.243 0.000 2.667 311 S HA 0.497 4.968 4.470 0.001 0.000 0.304 311 S C -1.603 173.094 174.600 0.162 0.000 1.135 311 S CA -1.241 57.138 58.200 0.298 0.000 1.125 311 S CB 0.979 64.371 63.200 0.321 0.000 0.996 311 S HN 0.103 nan 8.310 nan 0.000 0.474 312 P HA 0.003 nan 4.420 nan 0.000 0.229 312 P C 0.587 177.929 177.300 0.071 0.000 1.160 312 P CA 0.202 63.346 63.100 0.074 0.000 0.777 312 P CB -0.063 31.664 31.700 0.045 0.000 0.814 313 S N 2.203 117.964 115.700 0.103 0.000 2.558 313 S HA 0.042 4.513 4.470 0.001 0.000 0.293 313 S C -1.064 173.575 174.600 0.066 0.000 1.292 313 S CA -0.887 57.385 58.200 0.120 0.000 1.063 313 S CB 0.042 63.357 63.200 0.191 0.000 0.831 313 S HN 0.036 nan 8.310 nan 0.000 0.499 314 P HA 0.011 nan 4.420 nan 0.000 0.234 314 P C -0.624 176.491 177.300 -0.309 0.000 1.167 314 P CA 0.873 63.862 63.100 -0.184 0.000 0.763 314 P CB -0.139 31.379 31.700 -0.304 0.000 0.835 315 Y N -0.188 120.149 120.300 0.063 0.000 2.409 315 Y HA 0.521 5.071 4.550 0.001 0.000 0.339 315 Y C 0.502 176.425 175.900 0.038 0.000 1.033 315 Y CA -1.310 56.815 58.100 0.042 0.000 1.094 315 Y CB 1.545 40.040 38.460 0.058 0.000 1.210 315 Y HN -0.276 nan 8.280 nan 0.000 0.456 316 I N 2.241 122.921 120.570 0.183 0.000 2.608 316 I HA 0.342 4.513 4.170 0.001 0.000 0.295 316 I C -1.291 174.878 176.117 0.087 0.000 1.049 316 I CA -0.495 60.870 61.300 0.108 0.000 1.063 316 I CB 1.227 39.252 38.000 0.042 0.000 1.248 316 I HN 0.613 nan 8.210 nan 0.000 0.424 317 H N 7.834 126.876 119.070 -0.047 0.000 2.594 317 H HA 0.418 4.975 4.556 0.001 0.000 0.304 317 H C -0.377 174.944 175.328 -0.011 0.000 1.068 317 H CA -0.149 55.833 56.048 -0.111 0.000 1.308 317 H CB 1.405 30.965 29.762 -0.337 0.000 1.409 317 H HN 0.709 nan 8.280 nan 0.000 0.460 318 L N 4.725 126.088 121.223 0.234 0.000 2.741 318 L HA 0.188 4.529 4.340 0.001 0.000 0.237 318 L C 1.640 178.829 176.870 0.532 0.000 1.178 318 L CA 0.312 55.315 54.840 0.271 0.000 0.973 318 L CB 0.007 42.073 42.059 0.012 0.000 1.255 318 L HN 0.948 nan 8.230 nan 0.000 0.498 319 G N 1.144 110.357 108.800 0.690 0.000 2.565 319 G HA2 -0.236 3.725 3.960 0.001 0.000 0.295 319 G HA3 -0.236 3.725 3.960 0.001 0.000 0.295 319 G C 0.821 176.208 174.900 0.812 0.000 1.165 319 G CA 0.146 45.737 45.100 0.817 0.000 0.977 319 G HN 0.829 nan 8.290 nan 0.000 0.546 320 G N -0.647 108.591 108.800 0.730 0.000 2.163 320 G HA2 0.083 4.043 3.960 0.001 0.000 0.213 320 G HA3 0.083 4.043 3.960 0.001 0.000 0.213 320 G C 0.069 175.308 174.900 0.565 0.000 0.991 320 G CA 1.190 46.649 45.100 0.598 0.000 0.653 320 G HN 2.022 nan 8.290 nan 0.000 0.518 321 D N 0.542 121.219 120.400 0.461 0.000 2.283 321 D HA 0.412 5.052 4.640 0.001 0.000 0.248 321 D C 0.574 176.997 176.300 0.204 0.000 1.072 321 D CA -0.035 54.100 54.000 0.225 0.000 0.929 321 D CB 0.566 41.083 40.800 -0.471 0.000 1.182 321 D HN 0.456 nan 8.370 nan 0.000 0.433 322 E N -0.074 120.231 120.200 0.175 0.000 2.269 322 E HA -0.164 4.186 4.350 0.001 0.000 0.223 322 E C -0.608 175.983 176.600 -0.015 0.000 1.244 322 E CA 0.384 56.821 56.400 0.061 0.000 0.713 322 E CB -1.591 28.131 29.700 0.038 0.000 1.178 322 E HN 0.353 nan 8.360 nan 0.000 0.370 323 S N 0.793 116.501 115.700 0.013 0.000 3.697 323 S HA 0.096 4.566 4.470 0.001 0.000 0.207 323 S C 0.903 175.474 174.600 -0.050 0.000 1.459 323 S CA -0.484 57.721 58.200 0.009 0.000 1.122 323 S CB 0.063 63.363 63.200 0.167 0.000 1.311 323 S HN 0.281 nan 8.310 nan 0.000 0.487 324 N N 1.988 120.639 118.700 -0.082 0.000 2.550 324 N HA 0.018 4.758 4.740 0.001 0.000 0.186 324 N C 1.105 176.585 175.510 -0.049 0.000 1.110 324 N CA 0.365 53.372 53.050 -0.072 0.000 0.912 324 N CB 0.004 38.442 38.487 -0.081 0.000 0.968 324 N HN 0.575 nan 8.380 nan 0.000 0.448 325 A N -0.309 122.483 122.820 -0.047 0.000 2.423 325 A HA 0.230 4.550 4.320 0.001 0.000 0.246 325 A C 0.219 177.798 177.584 -0.008 0.000 1.278 325 A CA -0.109 51.913 52.037 -0.025 0.000 0.903 325 A CB 0.119 19.103 19.000 -0.026 0.000 0.997 325 A HN 0.019 nan 8.150 nan 0.000 0.510 326 T N 1.242 115.800 114.554 0.007 0.000 2.812 326 T HA 0.448 4.799 4.350 0.001 0.000 0.282 326 T C 0.256 174.996 174.700 0.066 0.000 0.990 326 T CA -0.142 61.991 62.100 0.054 0.000 0.960 326 T CB 1.452 70.386 68.868 0.110 0.000 0.948 326 T HN 0.437 nan 8.240 nan 0.000 0.438 327 S N 2.229 117.976 115.700 0.078 0.000 2.573 327 S HA 0.386 4.856 4.470 0.001 0.000 0.277 327 S C 1.820 176.491 174.600 0.119 0.000 1.346 327 S CA -0.253 57.991 58.200 0.072 0.000 1.034 327 S CB 0.616 63.855 63.200 0.066 0.000 0.879 327 S HN 0.848 nan 8.310 nan 0.000 0.528 328 A N 3.131 126.001 122.820 0.082 0.000 1.892 328 A HA 0.001 4.321 4.320 0.001 0.000 0.218 328 A C 2.474 180.174 177.584 0.194 0.000 1.188 328 A CA 2.246 54.351 52.037 0.113 0.000 0.631 328 A CB -1.767 17.269 19.000 0.060 0.000 0.822 328 A HN 1.485 nan 8.150 nan 0.000 0.447 329 A N -0.394 122.514 122.820 0.148 0.000 1.902 329 A HA -0.180 4.140 4.320 0.001 0.000 0.217 329 A C 1.785 179.502 177.584 0.222 0.000 1.181 329 A CA 1.973 54.105 52.037 0.157 0.000 0.623 329 A CB -0.575 18.482 19.000 0.094 0.000 0.818 329 A HN 0.472 nan 8.150 nan 0.000 0.443 330 D N -2.003 118.529 120.400 0.220 0.000 2.149 330 D HA -0.099 4.541 4.640 0.001 0.000 0.201 330 D C 1.642 178.198 176.300 0.426 0.000 0.972 330 D CA 1.213 55.385 54.000 0.287 0.000 0.835 330 D CB -0.404 40.521 40.800 0.209 0.000 0.966 330 D HN 0.613 nan 8.370 nan 0.000 0.476 331 Y N 1.478 121.927 120.300 0.249 0.000 2.145 331 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 331 Y C 1.973 178.095 175.900 0.370 0.000 1.145 331 Y CA 1.962 60.238 58.100 0.293 0.000 1.148 331 Y CB -0.163 38.405 38.460 0.180 0.000 0.981 331 Y HN -0.117 nan 8.280 nan 0.000 0.507 332 D N -1.226 119.432 120.400 0.430 0.000 2.104 332 D HA -0.303 4.338 4.640 0.001 0.000 0.194 332 D C 2.094 178.556 176.300 0.269 0.000 0.994 332 D CA 1.803 55.991 54.000 0.313 0.000 0.830 332 D CB -0.571 40.393 40.800 0.273 0.000 0.959 332 D HN 0.489 nan 8.370 nan 0.000 0.452 333 Y N -0.280 120.129 120.300 0.182 0.000 2.114 333 Y HA -0.206 4.344 4.550 0.001 0.000 0.284 333 Y C 1.991 177.985 175.900 0.157 0.000 1.143 333 Y CA 1.958 60.140 58.100 0.137 0.000 1.135 333 Y CB -0.778 37.766 38.460 0.140 0.000 0.980 333 Y HN 0.122 nan 8.280 nan 0.000 0.499 334 F N -0.366 119.729 119.950 0.242 0.000 2.091 334 F HA -0.298 4.229 4.527 0.001 0.000 0.299 334 F C 2.051 177.866 175.800 0.025 0.000 1.103 334 F CA 2.094 60.213 58.000 0.199 0.000 1.228 334 F CB -0.905 38.255 39.000 0.267 0.000 0.984 334 F HN 0.141 nan 8.300 nan 0.000 0.477 335 F N 0.746 120.700 119.950 0.006 0.000 2.234 335 F HA 0.032 4.560 4.527 0.001 0.000 0.299 335 F C 2.431 178.115 175.800 -0.194 0.000 1.087 335 F CA 1.446 59.365 58.000 -0.135 0.000 1.340 335 F CB -0.854 38.013 39.000 -0.222 0.000 1.031 335 F HN 0.047 nan 8.300 nan 0.000 0.500 336 G N -0.248 108.513 108.800 -0.065 0.000 2.402 336 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 336 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 336 G C 1.832 176.552 174.900 -0.301 0.000 1.162 336 G CA 0.397 45.416 45.100 -0.134 0.000 0.777 336 G HN 0.214 nan 8.290 nan 0.000 0.539 337 R N 0.040 120.256 120.500 -0.474 0.000 2.081 337 R HA -0.075 4.266 4.340 0.001 0.000 0.235 337 R C 2.832 178.861 176.300 -0.453 0.000 1.131 337 R CA 1.655 57.414 56.100 -0.568 0.000 0.960 337 R CB -0.615 29.113 30.300 -0.954 0.000 0.856 337 R HN 0.466 nan 8.270 nan 0.000 0.436 338 V N -1.847 117.732 119.914 -0.557 0.000 2.667 338 V HA -0.097 4.023 4.120 0.001 0.000 0.252 338 V C 1.842 177.694 176.094 -0.403 0.000 1.065 338 V CA 1.864 63.862 62.300 -0.502 0.000 1.083 338 V CB -0.631 30.764 31.823 -0.714 0.000 0.692 338 V HN 0.129 nan 8.190 nan 0.000 0.468 339 T N 1.281 115.583 114.554 -0.419 0.000 2.777 339 T HA 0.002 4.353 4.350 0.001 0.000 0.266 339 T C 2.195 176.796 174.700 -0.164 0.000 1.040 339 T CA 1.879 63.823 62.100 -0.259 0.000 1.141 339 T CB -0.503 68.266 68.868 -0.165 0.000 0.868 339 T HN 0.751 nan 8.240 nan 0.000 0.444 340 A N 1.238 123.952 122.820 -0.176 0.000 1.902 340 A HA -0.027 4.294 4.320 0.001 0.000 0.217 340 A C 2.266 179.795 177.584 -0.091 0.000 1.181 340 A CA 1.201 53.159 52.037 -0.131 0.000 0.623 340 A CB -0.773 18.134 19.000 -0.156 0.000 0.818 340 A HN 0.523 nan 8.150 nan 0.000 0.443 341 I N -0.209 120.303 120.570 -0.097 0.000 2.142 341 I HA -0.297 3.873 4.170 0.001 0.000 0.240 341 I C 3.013 179.184 176.117 0.089 0.000 1.078 341 I CA 1.149 62.454 61.300 0.009 0.000 1.343 341 I CB -0.483 37.505 38.000 -0.021 0.000 1.046 341 I HN 0.354 nan 8.210 nan 0.000 0.405 342 A N 1.034 123.845 122.820 -0.016 0.000 1.883 342 A HA -0.273 4.047 4.320 0.001 0.000 0.217 342 A C 2.057 179.664 177.584 0.038 0.000 1.186 342 A CA 2.393 54.435 52.037 0.009 0.000 0.624 342 A CB -1.207 17.757 19.000 -0.060 0.000 0.822 342 A HN 0.543 nan 8.150 nan 0.000 0.444 343 N N -0.206 118.486 118.700 -0.014 0.000 2.166 343 N HA -0.107 4.633 4.740 0.001 0.000 0.186 343 N C 1.771 177.257 175.510 -0.040 0.000 1.019 343 N CA 1.199 54.230 53.050 -0.032 0.000 0.856 343 N CB -0.126 38.330 38.487 -0.051 0.000 0.993 343 N HN 0.426 nan 8.380 nan 0.000 0.426 344 S N -0.045 115.630 115.700 -0.043 0.000 2.423 344 S HA -0.068 4.403 4.470 0.001 0.000 0.231 344 S C 0.856 175.288 174.600 -0.281 0.000 1.014 344 S CA 0.834 58.944 58.200 -0.149 0.000 0.965 344 S CB -0.140 62.958 63.200 -0.170 0.000 0.785 344 S HN 0.397 nan 8.310 nan 0.000 0.495 345 Y N 0.934 121.202 120.300 -0.054 0.000 2.495 345 Y HA 0.331 4.881 4.550 0.001 0.000 0.293 345 Y C 1.626 177.500 175.900 -0.043 0.000 1.186 345 Y CA -0.074 58.000 58.100 -0.043 0.000 1.266 345 Y CB -0.089 38.345 38.460 -0.043 0.000 1.101 345 Y HN 0.301 nan 8.280 nan 0.000 0.517 346 G N 0.201 109.009 108.800 0.014 0.000 2.143 346 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 346 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 346 G C -0.075 174.811 174.900 -0.022 0.000 0.991 346 G CA -0.235 44.856 45.100 -0.015 0.000 0.689 346 G HN 0.086 nan 8.290 nan 0.000 0.522 347 K N 0.389 120.784 120.400 -0.007 0.000 2.270 347 K HA 0.499 4.819 4.320 0.001 0.000 0.255 347 K C 0.389 176.955 176.600 -0.056 0.000 0.936 347 K CA -0.652 55.614 56.287 -0.036 0.000 0.809 347 K CB 1.798 34.302 32.500 0.007 0.000 1.131 347 K HN 0.315 nan 8.250 nan 0.000 0.427 348 K N 0.797 121.127 120.400 -0.117 0.000 2.118 348 K HA 0.389 4.710 4.320 0.001 0.000 0.264 348 K C -0.190 176.470 176.600 0.100 0.000 1.000 348 K CA -0.754 55.501 56.287 -0.053 0.000 0.929 348 K CB 1.097 33.490 32.500 -0.179 0.000 1.021 348 K HN 0.146 nan 8.250 nan 0.000 0.463 349 V N 2.766 122.746 119.914 0.109 0.000 2.435 349 V HA 0.219 4.339 4.120 0.001 0.000 0.290 349 V C -0.273 175.857 176.094 0.060 0.000 1.030 349 V CA -0.861 61.486 62.300 0.078 0.000 0.881 349 V CB 1.617 33.454 31.823 0.023 0.000 0.983 349 V HN 0.444 nan 8.190 nan 0.000 0.445 350 V N 3.579 123.439 119.914 -0.090 0.000 2.532 350 V HA 0.932 5.053 4.120 0.001 0.000 0.295 350 V C 0.593 176.361 176.094 -0.544 0.000 1.041 350 V CA -0.155 61.910 62.300 -0.390 0.000 0.926 350 V CB 1.610 33.039 31.823 -0.656 0.000 0.992 350 V HN 1.019 nan 8.190 nan 0.000 0.457 351 G N 1.845 110.375 108.800 -0.451 0.000 2.706 351 G HA2 0.536 4.496 3.960 0.001 0.000 0.297 351 G HA3 0.536 4.496 3.960 0.001 0.000 0.297 351 G C -1.584 173.229 174.900 -0.146 0.000 1.403 351 G CA -0.789 44.175 45.100 -0.226 0.000 0.954 351 G HN 0.592 nan 8.290 nan 0.000 0.500 352 W N 0.792 122.219 121.300 0.213 0.000 2.137 352 W HA 0.341 5.002 4.660 0.001 0.000 0.344 352 W C 0.927 177.637 176.519 0.318 0.000 1.286 352 W CA -0.076 57.461 57.345 0.320 0.000 1.240 352 W CB 0.588 30.196 29.460 0.246 0.000 1.141 352 W HN 0.746 nan 8.180 nan 0.000 0.579 353 D N 1.976 122.788 120.400 0.686 0.000 2.423 353 D HA 0.004 4.644 4.640 0.001 0.000 0.238 353 D C -1.781 174.772 176.300 0.421 0.000 1.142 353 D CA -1.041 53.186 54.000 0.379 0.000 0.884 353 D CB 0.709 41.615 40.800 0.177 0.000 1.199 353 D HN 0.113 nan 8.370 nan 0.000 0.438 354 P HA 0.022 nan 4.420 nan 0.000 0.249 354 P C 0.519 177.916 177.300 0.160 0.000 1.583 354 P CA -0.194 62.968 63.100 0.102 0.000 0.988 354 P CB -0.019 31.666 31.700 -0.025 0.000 1.530 355 S N 0.353 116.115 115.700 0.103 0.000 2.442 355 S HA -0.185 4.286 4.470 0.001 0.000 0.236 355 S C 1.578 176.114 174.600 -0.107 0.000 1.007 355 S CA 1.263 59.312 58.200 -0.252 0.000 0.965 355 S CB -1.098 61.558 63.200 -0.907 0.000 0.773 355 S HN 0.267 nan 8.310 nan 0.000 0.504 356 D N 2.378 122.783 120.400 0.008 0.000 2.263 356 D HA -0.149 4.492 4.640 0.001 0.000 0.208 356 D C 1.881 178.221 176.300 0.068 0.000 0.971 356 D CA 1.562 55.589 54.000 0.044 0.000 0.867 356 D CB -1.245 39.581 40.800 0.044 0.000 0.929 356 D HN 0.665 nan 8.370 nan 0.000 0.492 357 T N -2.429 112.178 114.554 0.088 0.000 3.085 357 T HA -0.030 4.320 4.350 0.001 0.000 0.263 357 T C 1.113 175.892 174.700 0.132 0.000 1.127 357 T CA 0.117 62.279 62.100 0.103 0.000 1.103 357 T CB -0.373 68.559 68.868 0.106 0.000 0.921 357 T HN 0.093 nan 8.240 nan 0.000 0.510 358 S N 1.843 117.632 115.700 0.147 0.000 2.537 358 S HA 0.148 4.619 4.470 0.001 0.000 0.286 358 S C 1.549 176.222 174.600 0.120 0.000 1.299 358 S CA -0.019 58.278 58.200 0.161 0.000 1.067 358 S CB 0.345 63.667 63.200 0.203 0.000 0.864 358 S HN 0.621 nan 8.310 nan 0.000 0.494 359 S N 3.616 119.380 115.700 0.107 0.000 2.507 359 S HA 0.028 4.499 4.470 0.001 0.000 0.235 359 S C 1.609 176.240 174.600 0.052 0.000 0.988 359 S CA 0.520 58.765 58.200 0.075 0.000 0.944 359 S CB -0.320 62.924 63.200 0.072 0.000 0.762 359 S HN 0.858 nan 8.310 nan 0.000 0.526 360 G N 0.715 109.546 108.800 0.052 0.000 2.939 360 G HA2 0.508 4.468 3.960 0.001 0.000 0.210 360 G HA3 0.508 4.468 3.960 0.001 0.000 0.210 360 G C 0.474 175.394 174.900 0.033 0.000 1.160 360 G CA 0.061 45.169 45.100 0.013 0.000 0.770 360 G HN 0.742 nan 8.290 nan 0.000 0.543 361 A N 0.659 123.528 122.820 0.082 0.000 2.507 361 A HA 0.533 4.854 4.320 0.001 0.000 0.235 361 A C 0.931 178.541 177.584 0.045 0.000 1.070 361 A CA 0.822 52.911 52.037 0.087 0.000 0.768 361 A CB 0.091 19.155 19.000 0.105 0.000 1.011 361 A HN 0.616 nan 8.150 nan 0.000 0.502 362 T N -2.111 112.464 114.554 0.035 0.000 2.910 362 T HA 0.493 4.843 4.350 0.001 0.000 0.287 362 T C 1.140 175.852 174.700 0.020 0.000 1.050 362 T CA 0.138 62.249 62.100 0.018 0.000 1.011 362 T CB 1.045 69.915 68.868 0.003 0.000 1.195 362 T HN 1.344 nan 8.240 nan 0.000 0.540 363 S N -0.546 115.159 115.700 0.010 0.000 2.507 363 S HA -0.080 4.391 4.470 0.001 0.000 0.235 363 S C 0.975 175.578 174.600 0.004 0.000 0.988 363 S CA 0.936 59.139 58.200 0.006 0.000 0.944 363 S CB -0.668 62.532 63.200 0.000 0.000 0.762 363 S HN 0.692 nan 8.310 nan 0.000 0.526 364 D N 1.596 122.000 120.400 0.008 0.000 2.323 364 D HA 0.203 4.843 4.640 0.001 0.000 0.209 364 D C 0.474 176.811 176.300 0.062 0.000 0.973 364 D CA 0.256 54.266 54.000 0.017 0.000 0.874 364 D CB -0.034 40.761 40.800 -0.008 0.000 0.930 364 D HN 0.355 nan 8.370 nan 0.000 0.521 365 S N -0.254 115.477 115.700 0.052 0.000 2.584 365 S HA 0.257 4.728 4.470 0.001 0.000 0.270 365 S C 0.198 174.819 174.600 0.035 0.000 1.346 365 S CA -0.422 57.820 58.200 0.070 0.000 1.018 365 S CB 1.698 64.943 63.200 0.076 0.000 0.899 365 S HN -0.133 nan 8.310 nan 0.000 0.542 366 V N 2.682 122.592 119.914 -0.006 0.000 2.604 366 V HA 0.433 4.553 4.120 0.001 0.000 0.305 366 V C -0.564 175.464 176.094 -0.109 0.000 1.043 366 V CA -0.818 61.422 62.300 -0.099 0.000 0.888 366 V CB 1.672 33.346 31.823 -0.248 0.000 0.995 366 V HN 0.683 nan 8.190 nan 0.000 0.429 367 L N 4.015 125.195 121.223 -0.072 0.000 2.275 367 L HA 0.531 4.871 4.340 0.001 0.000 0.288 367 L C -0.057 176.786 176.870 -0.044 0.000 1.046 367 L CA 0.265 55.083 54.840 -0.036 0.000 0.805 367 L CB 1.374 43.447 42.059 0.023 0.000 1.193 367 L HN 0.809 nan 8.230 nan 0.000 0.426 368 Q N 4.500 124.278 119.800 -0.036 0.000 2.390 368 Q HA 0.227 4.568 4.340 0.001 0.000 0.249 368 Q C -0.661 175.561 176.000 0.371 0.000 0.996 368 Q CA 0.072 55.911 55.803 0.060 0.000 0.899 368 Q CB 0.373 29.019 28.738 -0.153 0.000 1.216 368 Q HN 0.779 nan 8.270 nan 0.000 0.465 369 N N 4.768 123.649 118.700 0.302 0.000 2.521 369 N HA 0.062 4.802 4.740 0.001 0.000 0.236 369 N C 0.515 176.274 175.510 0.415 0.000 1.067 369 N CA -0.340 52.891 53.050 0.301 0.000 0.939 369 N CB 0.420 38.994 38.487 0.145 0.000 1.201 369 N HN 0.738 nan 8.380 nan 0.000 0.511 370 W N 3.050 124.536 121.300 0.310 0.000 2.683 370 W HA 0.154 4.814 4.660 0.001 0.000 0.267 370 W C 0.711 177.267 176.519 0.062 0.000 1.243 370 W CA 0.222 57.736 57.345 0.282 0.000 1.380 370 W CB -0.987 28.744 29.460 0.452 0.000 1.063 370 W HN 0.232 nan 8.180 nan 0.000 0.599 371 T N 1.901 116.147 114.554 -0.513 0.000 2.777 371 T HA -0.139 4.212 4.350 0.001 0.000 0.266 371 T C 0.999 175.533 174.700 -0.277 0.000 1.040 371 T CA 2.297 64.054 62.100 -0.571 0.000 1.141 371 T CB -0.733 67.742 68.868 -0.655 0.000 0.868 371 T HN 0.247 nan 8.240 nan 0.000 0.444 372 C N 3.631 122.835 119.300 -0.161 0.000 4.167 372 C HA -0.101 4.359 4.460 0.001 0.000 0.302 372 C C 1.100 176.022 174.990 -0.113 0.000 1.384 372 C CA 0.035 58.992 59.018 -0.101 0.000 2.041 372 C CB -2.959 24.724 27.740 -0.095 0.000 1.303 372 C HN 0.783 nan 8.230 nan 0.000 0.718 373 S N -0.298 115.332 115.700 -0.118 0.000 2.745 373 S HA 0.803 5.273 4.470 0.001 0.000 0.292 373 S C 1.171 175.731 174.600 -0.067 0.000 1.133 373 S CA 0.033 58.172 58.200 -0.101 0.000 0.998 373 S CB 1.669 64.798 63.200 -0.119 0.000 1.087 373 S HN 1.397 nan 8.310 nan 0.000 0.551 374 A N 1.204 123.991 122.820 -0.055 0.000 1.948 374 A HA -0.061 4.259 4.320 0.001 0.000 0.220 374 A C 2.273 179.838 177.584 -0.033 0.000 1.177 374 A CA 2.227 54.242 52.037 -0.037 0.000 0.636 374 A CB -1.422 17.558 19.000 -0.034 0.000 0.815 374 A HN 1.396 nan 8.150 nan 0.000 0.449 375 S N -1.738 113.937 115.700 -0.042 0.000 2.517 375 S HA 0.090 4.560 4.470 0.001 0.000 0.214 375 S C 0.689 175.269 174.600 -0.033 0.000 0.991 375 S CA 0.434 58.614 58.200 -0.033 0.000 0.906 375 S CB -0.638 62.540 63.200 -0.036 0.000 0.789 375 S HN 0.338 nan 8.310 nan 0.000 0.513 376 T N 2.619 117.145 114.554 -0.047 0.000 2.934 376 T HA 0.452 4.802 4.350 0.001 0.000 0.306 376 T C 1.306 176.000 174.700 -0.009 0.000 1.042 376 T CA 0.730 62.805 62.100 -0.041 0.000 1.145 376 T CB 0.302 69.128 68.868 -0.070 0.000 0.982 376 T HN 0.980 nan 8.240 nan 0.000 0.544 377 G N 2.868 111.673 108.800 0.008 0.000 2.153 377 G HA2 -0.325 3.635 3.960 0.001 0.000 0.252 377 G HA3 -0.325 3.635 3.960 0.001 0.000 0.252 377 G C 1.011 175.921 174.900 0.018 0.000 0.994 377 G CA 0.521 45.634 45.100 0.022 0.000 0.698 377 G HN 0.767 nan 8.290 nan 0.000 0.521 378 T N 0.571 115.131 114.554 0.011 0.000 2.684 378 T HA 0.062 4.412 4.350 0.001 0.000 0.267 378 T C 2.844 177.555 174.700 0.018 0.000 1.036 378 T CA 2.471 64.578 62.100 0.011 0.000 1.148 378 T CB -0.400 68.471 68.868 0.006 0.000 0.863 378 T HN 1.206 nan 8.240 nan 0.000 0.436 379 A N 1.662 124.496 122.820 0.023 0.000 1.865 379 A HA 0.069 4.389 4.320 0.001 0.000 0.217 379 A C 2.695 180.296 177.584 0.029 0.000 1.191 379 A CA 2.114 54.169 52.037 0.030 0.000 0.623 379 A CB -1.339 17.685 19.000 0.040 0.000 0.826 379 A HN 0.517 nan 8.150 nan 0.000 0.444 380 A N -0.280 122.558 122.820 0.029 0.000 1.892 380 A HA -0.239 4.081 4.320 0.001 0.000 0.218 380 A C 2.131 179.728 177.584 0.021 0.000 1.188 380 A CA 2.091 54.144 52.037 0.026 0.000 0.631 380 A CB -0.539 18.477 19.000 0.027 0.000 0.822 380 A HN 0.579 nan 8.150 nan 0.000 0.447 381 K N -0.546 119.867 120.400 0.021 0.000 2.026 381 K HA -0.079 4.241 4.320 0.001 0.000 0.208 381 K C 2.314 178.923 176.600 0.016 0.000 1.048 381 K CA 1.184 57.482 56.287 0.019 0.000 0.929 381 K CB -0.366 32.146 32.500 0.019 0.000 0.713 381 K HN 0.450 nan 8.250 nan 0.000 0.439 382 A N 1.704 124.534 122.820 0.017 0.000 1.972 382 A HA -0.178 4.142 4.320 0.001 0.000 0.219 382 A C 1.676 179.269 177.584 0.015 0.000 1.169 382 A CA 1.508 53.554 52.037 0.015 0.000 0.635 382 A CB -0.202 18.808 19.000 0.017 0.000 0.810 382 A HN 0.218 nan 8.150 nan 0.000 0.446 383 K N -1.646 118.764 120.400 0.017 0.000 2.404 383 K HA 0.255 4.575 4.320 0.001 0.000 0.194 383 K C 0.931 177.537 176.600 0.011 0.000 1.023 383 K CA 0.432 56.729 56.287 0.016 0.000 1.094 383 K CB 0.100 32.614 32.500 0.022 0.000 0.841 383 K HN 0.618 nan 8.250 nan 0.000 0.523 384 G N 2.130 110.936 108.800 0.009 0.000 2.176 384 G HA2 -0.291 3.670 3.960 0.001 0.000 0.252 384 G HA3 -0.291 3.670 3.960 0.001 0.000 0.252 384 G C -0.020 174.880 174.900 -0.001 0.000 1.024 384 G CA 0.031 45.134 45.100 0.004 0.000 0.755 384 G HN 0.159 nan 8.290 nan 0.000 0.507 385 M N 0.454 120.056 119.600 0.003 0.000 2.211 385 M HA 0.308 4.789 4.480 0.001 0.000 0.356 385 M C 0.992 177.283 176.300 -0.015 0.000 1.216 385 M CA -0.085 55.211 55.300 -0.006 0.000 1.134 385 M CB 0.807 33.409 32.600 0.004 0.000 1.564 385 M HN 0.041 nan 8.290 nan 0.000 0.463 386 K N 1.691 122.061 120.400 -0.050 0.000 2.414 386 K HA 0.264 4.584 4.320 0.001 0.000 0.272 386 K C -0.934 175.654 176.600 -0.020 0.000 0.993 386 K CA -0.035 56.217 56.287 -0.059 0.000 0.964 386 K CB 0.561 32.924 32.500 -0.228 0.000 0.925 386 K HN 0.408 nan 8.250 nan 0.000 0.487 387 V N 4.664 124.601 119.914 0.040 0.000 2.531 387 V HA 0.351 4.471 4.120 0.001 0.000 0.301 387 V C -0.182 175.937 176.094 0.041 0.000 1.034 387 V CA -0.799 61.522 62.300 0.036 0.000 0.865 387 V CB 1.489 33.342 31.823 0.051 0.000 0.995 387 V HN 0.573 nan 8.190 nan 0.000 0.424 388 I N 5.256 125.805 120.570 -0.034 0.000 2.336 388 I HA 0.470 4.640 4.170 0.001 0.000 0.292 388 I C -0.024 176.109 176.117 0.028 0.000 0.991 388 I CA -0.853 60.387 61.300 -0.099 0.000 1.227 388 I CB 1.882 39.672 38.000 -0.351 0.000 1.366 388 I HN 0.538 nan 8.210 nan 0.000 0.466 389 V N 2.339 122.294 119.914 0.068 0.000 2.439 389 V HA 0.567 4.688 4.120 0.001 0.000 0.282 389 V C 0.084 176.297 176.094 0.197 0.000 1.039 389 V CA -0.116 62.269 62.300 0.142 0.000 0.913 389 V CB 1.453 33.363 31.823 0.144 0.000 0.983 389 V HN 0.737 nan 8.190 nan 0.000 0.460 390 S N 6.918 122.769 115.700 0.251 0.000 2.204 390 S HA 0.436 4.906 4.470 0.001 0.000 0.147 390 S C -2.414 172.341 174.600 0.258 0.000 1.711 390 S CA -0.699 57.691 58.200 0.315 0.000 1.274 390 S CB 0.820 64.358 63.200 0.563 0.000 1.257 390 S HN 0.885 nan 8.310 nan 0.000 0.404 391 P HA 0.297 nan 4.420 nan 0.000 0.289 391 P C 0.931 178.066 177.300 -0.275 0.000 1.299 391 P CA -0.335 62.626 63.100 -0.232 0.000 0.766 391 P CB 0.681 32.120 31.700 -0.435 0.000 1.226 392 A N 0.917 123.505 122.820 -0.386 0.000 1.927 392 A HA -0.274 4.046 4.320 0.001 0.000 0.220 392 A C 1.808 179.199 177.584 -0.323 0.000 1.185 392 A CA 2.547 54.346 52.037 -0.398 0.000 0.639 392 A CB -2.003 16.751 19.000 -0.410 0.000 0.820 392 A HN 0.635 nan 8.150 nan 0.000 0.451 393 N N 0.048 118.434 118.700 -0.523 0.000 2.443 393 N HA 0.070 4.811 4.740 0.001 0.000 0.184 393 N C 1.155 176.401 175.510 -0.440 0.000 1.037 393 N CA 1.174 53.849 53.050 -0.624 0.000 0.896 393 N CB -0.189 37.498 38.487 -1.333 0.000 0.959 393 N HN 0.530 nan 8.380 nan 0.000 0.442 394 A N -1.066 121.555 122.820 -0.331 0.000 2.431 394 A HA 0.187 4.507 4.320 0.001 0.000 0.239 394 A C -0.372 177.243 177.584 0.052 0.000 1.230 394 A CA -0.367 51.631 52.037 -0.065 0.000 0.928 394 A CB -0.029 18.958 19.000 -0.022 0.000 1.006 394 A HN 0.174 nan 8.150 nan 0.000 0.520 395 Y N 1.332 121.567 120.300 -0.108 0.000 2.568 395 Y HA 0.255 4.805 4.550 0.001 0.000 0.338 395 Y C 1.080 176.963 175.900 -0.029 0.000 1.245 395 Y CA -0.479 57.611 58.100 -0.016 0.000 1.667 395 Y CB -0.000 38.414 38.460 -0.075 0.000 1.568 395 Y HN 0.211 nan 8.280 nan 0.000 0.471 396 L N 1.445 122.664 121.223 -0.007 0.000 2.552 396 L HA -0.098 4.242 4.340 0.001 0.000 0.227 396 L C 1.613 178.516 176.870 0.055 0.000 1.146 396 L CA 0.629 55.446 54.840 -0.039 0.000 0.858 396 L CB -0.096 41.913 42.059 -0.083 0.000 0.969 396 L HN 0.549 nan 8.230 nan 0.000 0.451 397 D N -0.969 119.553 120.400 0.203 0.000 2.355 397 D HA -0.084 4.556 4.640 0.001 0.000 0.218 397 D C 0.953 177.431 176.300 0.296 0.000 1.004 397 D CA 0.162 54.423 54.000 0.435 0.000 0.880 397 D CB 0.103 41.147 40.800 0.407 0.000 0.911 397 D HN 0.109 nan 8.370 nan 0.000 0.528 398 M N 1.553 121.238 119.600 0.142 0.000 2.238 398 M HA 0.093 4.574 4.480 0.001 0.000 0.350 398 M C 0.576 176.914 176.300 0.063 0.000 1.321 398 M CA -0.167 55.175 55.300 0.070 0.000 1.097 398 M CB 0.366 32.946 32.600 -0.034 0.000 1.713 398 M HN -0.151 nan 8.290 nan 0.000 0.455 399 K N 2.410 122.897 120.400 0.144 0.000 2.586 399 K HA -0.160 4.160 4.320 0.001 0.000 0.280 399 K C 0.557 177.172 176.600 0.025 0.000 0.972 399 K CA 0.495 56.863 56.287 0.135 0.000 1.040 399 K CB 0.229 32.830 32.500 0.168 0.000 0.870 399 K HN 0.476 nan 8.250 nan 0.000 0.497 400 Y N 1.165 121.418 120.300 -0.078 0.000 2.181 400 Y HA -0.171 4.379 4.550 0.001 0.000 0.288 400 Y C 0.317 175.772 175.900 -0.741 0.000 1.146 400 Y CA 1.253 59.172 58.100 -0.300 0.000 1.164 400 Y CB 0.107 38.486 38.460 -0.136 0.000 0.982 400 Y HN 0.482 nan 8.280 nan 0.000 0.515 401 Y N -3.422 116.846 120.300 -0.053 0.000 2.625 401 Y HA 0.221 4.771 4.550 0.001 0.000 0.338 401 Y C 1.149 176.492 175.900 -0.929 0.000 1.123 401 Y CA -0.989 56.836 58.100 -0.460 0.000 1.046 401 Y CB 1.067 39.434 38.460 -0.154 0.000 1.299 401 Y HN -0.366 nan 8.280 nan 0.000 0.464 402 S N 0.599 115.544 115.700 -1.259 0.000 2.399 402 S HA -0.256 4.214 4.470 0.001 0.000 0.235 402 S C 1.257 175.714 174.600 -0.239 0.000 1.063 402 S CA 2.554 60.288 58.200 -0.777 0.000 1.070 402 S CB -0.397 62.641 63.200 -0.270 0.000 0.904 402 S HN 0.856 nan 8.310 nan 0.000 0.456 403 D N 0.278 120.601 120.400 -0.128 0.000 2.328 403 D HA 0.174 4.815 4.640 0.001 0.000 0.221 403 D C 0.137 176.427 176.300 -0.016 0.000 1.072 403 D CA -0.073 53.904 54.000 -0.039 0.000 0.850 403 D CB -0.493 40.295 40.800 -0.020 0.000 0.922 403 D HN 0.159 nan 8.370 nan 0.000 0.516 404 S N 2.420 118.114 115.700 -0.010 0.000 2.552 404 S HA 0.077 4.547 4.470 0.001 0.000 0.289 404 S C -1.225 173.367 174.600 -0.012 0.000 1.304 404 S CA -0.660 57.548 58.200 0.012 0.000 1.063 404 S CB 1.185 64.438 63.200 0.088 0.000 0.848 404 S HN 0.281 nan 8.310 nan 0.000 0.499 405 P HA 0.096 nan 4.420 nan 0.000 0.233 405 P C 0.167 177.406 177.300 -0.101 0.000 1.167 405 P CA 0.671 63.712 63.100 -0.098 0.000 0.770 405 P CB -0.213 31.390 31.700 -0.161 0.000 0.837 406 I N -5.619 114.908 120.570 -0.072 0.000 3.191 406 I HA 0.834 5.004 4.170 0.001 0.000 0.313 406 I C -0.365 175.877 176.117 0.208 0.000 1.193 406 I CA -0.993 60.322 61.300 0.025 0.000 0.968 406 I CB 1.962 39.936 38.000 -0.042 0.000 1.262 406 I HN 0.040 nan 8.210 nan 0.000 0.456 407 G N 1.652 110.610 108.800 0.262 0.000 2.555 407 G HA2 0.046 4.006 3.960 0.001 0.000 0.686 407 G HA3 0.046 4.006 3.960 0.001 0.000 0.686 407 G C -1.431 173.534 174.900 0.109 0.000 1.275 407 G CA -0.745 44.501 45.100 0.245 0.000 0.871 407 G HN 0.751 nan 8.290 nan 0.000 0.603 408 L N -0.176 121.119 121.223 0.120 0.000 2.347 408 L HA 0.752 5.092 4.340 0.001 0.000 0.268 408 L C 1.329 178.292 176.870 0.155 0.000 1.019 408 L CA -0.451 54.477 54.840 0.146 0.000 0.806 408 L CB 1.702 43.887 42.059 0.210 0.000 1.339 408 L HN 0.945 nan 8.230 nan 0.000 0.463 409 Q N -0.605 119.286 119.800 0.152 0.000 1.983 409 Q HA 0.008 4.349 4.340 0.001 0.000 0.204 409 Q C 0.653 176.646 176.000 -0.012 0.000 0.789 409 Q CA -0.323 55.525 55.803 0.075 0.000 1.007 409 Q CB -0.171 28.688 28.738 0.202 0.000 1.229 409 Q HN 0.869 nan 8.270 nan 0.000 0.431 410 W N 1.394 122.667 121.300 -0.045 0.000 2.611 410 W HA 0.123 4.783 4.660 0.001 0.000 0.251 410 W C 0.200 176.644 176.519 -0.126 0.000 1.265 410 W CA 0.079 57.374 57.345 -0.084 0.000 1.295 410 W CB -0.141 29.274 29.460 -0.075 0.000 1.129 410 W HN 0.057 nan 8.180 nan 0.000 0.630 411 R N 1.019 121.066 120.500 -0.754 0.000 2.586 411 R HA 0.337 4.677 4.340 0.001 0.000 0.336 411 R C 0.966 176.987 176.300 -0.465 0.000 1.060 411 R CA 0.459 56.115 56.100 -0.740 0.000 1.079 411 R CB 0.265 29.934 30.300 -1.050 0.000 1.317 411 R HN 0.167 nan 8.270 nan 0.000 0.568 412 G N 1.259 109.813 108.800 -0.410 0.000 2.681 412 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 412 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 412 G C -0.613 174.031 174.900 -0.427 0.000 1.353 412 G CA -0.790 43.992 45.100 -0.531 0.000 0.872 412 G HN 0.108 nan 8.290 nan 0.000 0.557 413 F N -0.673 119.208 119.950 -0.116 0.000 2.379 413 F HA 0.630 5.157 4.527 0.001 0.000 0.332 413 F C 0.821 176.512 175.800 -0.182 0.000 1.096 413 F CA -1.235 56.685 58.000 -0.132 0.000 1.105 413 F CB 1.958 40.895 39.000 -0.105 0.000 1.189 413 F HN 0.319 nan 8.300 nan 0.000 0.515 414 V N 3.353 123.253 119.914 -0.024 0.000 2.340 414 V HA 0.234 4.355 4.120 0.001 0.000 0.277 414 V C -0.141 175.830 176.094 -0.205 0.000 1.017 414 V CA -1.055 61.168 62.300 -0.129 0.000 0.820 414 V CB 0.465 32.195 31.823 -0.154 0.000 1.028 414 V HN 0.891 nan 8.190 nan 0.000 0.436 415 N N 2.093 120.703 118.700 -0.150 0.000 2.418 415 N HA 0.207 4.948 4.740 0.001 0.000 0.283 415 N C 0.821 176.387 175.510 0.094 0.000 1.267 415 N CA -0.278 52.756 53.050 -0.027 0.000 0.975 415 N CB 1.038 39.428 38.487 -0.161 0.000 1.167 415 N HN 0.251 nan 8.380 nan 0.000 0.581 416 T N -0.180 114.554 114.554 0.301 0.000 2.833 416 T HA -0.191 4.159 4.350 0.001 0.000 0.269 416 T C 1.636 176.456 174.700 0.200 0.000 1.054 416 T CA 1.683 63.992 62.100 0.348 0.000 1.135 416 T CB -0.650 68.522 68.868 0.507 0.000 0.869 416 T HN 0.647 nan 8.240 nan 0.000 0.466 417 N N 0.884 119.468 118.700 -0.194 0.000 2.106 417 N HA -0.091 4.650 4.740 0.001 0.000 0.188 417 N C 2.024 177.386 175.510 -0.248 0.000 1.029 417 N CA 1.050 53.620 53.050 -0.800 0.000 0.848 417 N CB -0.091 37.776 38.487 -1.034 0.000 1.007 417 N HN 0.219 nan 8.380 nan 0.000 0.423 418 R N -0.227 120.202 120.500 -0.118 0.000 2.096 418 R HA -0.048 4.293 4.340 0.001 0.000 0.235 418 R C 1.899 178.248 176.300 0.080 0.000 1.127 418 R CA 1.340 57.420 56.100 -0.033 0.000 0.968 418 R CB -0.365 29.890 30.300 -0.074 0.000 0.861 418 R HN 0.355 nan 8.270 nan 0.000 0.440 419 A N -0.690 122.196 122.820 0.111 0.000 2.070 419 A HA -0.184 4.136 4.320 0.001 0.000 0.220 419 A C 1.727 179.581 177.584 0.450 0.000 1.159 419 A CA 1.011 53.181 52.037 0.222 0.000 0.656 419 A CB -0.420 18.678 19.000 0.164 0.000 0.800 419 A HN 0.588 nan 8.150 nan 0.000 0.453 420 Y N -0.168 120.256 120.300 0.207 0.000 2.396 420 Y HA 0.206 4.756 4.550 0.001 0.000 0.292 420 Y C 0.388 176.331 175.900 0.071 0.000 1.128 420 Y CA 0.453 58.595 58.100 0.071 0.000 1.194 420 Y CB 0.314 38.842 38.460 0.114 0.000 1.124 420 Y HN 0.202 nan 8.280 nan 0.000 0.543 421 N N 2.570 121.415 118.700 0.242 0.000 3.245 421 N HA 0.081 4.821 4.740 0.001 0.000 0.296 421 N C -1.321 174.315 175.510 0.209 0.000 1.254 421 N CA 0.105 53.239 53.050 0.141 0.000 1.190 421 N CB -0.696 37.854 38.487 0.105 0.000 1.460 421 N HN 0.469 nan 8.380 nan 0.000 0.538 422 W N -0.500 120.715 121.300 -0.142 0.000 2.937 422 W HA 0.493 5.153 4.660 0.001 0.000 0.360 422 W C -1.749 174.694 176.519 -0.125 0.000 1.215 422 W CA -0.846 56.432 57.345 -0.111 0.000 1.183 422 W CB 0.498 29.902 29.460 -0.094 0.000 1.458 422 W HN -0.011 nan 8.180 nan 0.000 0.574 423 D N 0.124 120.529 120.400 0.008 0.000 2.857 423 D HA 0.489 5.130 4.640 0.001 0.000 0.227 423 D C -2.007 174.320 176.300 0.044 0.000 1.192 423 D CA -1.744 52.137 54.000 -0.198 0.000 0.857 423 D CB 3.438 44.182 40.800 -0.093 0.000 1.645 423 D HN -0.167 nan 8.370 nan 0.000 0.482 424 P HA -0.151 nan 4.420 nan 0.000 0.217 424 P C 1.125 178.488 177.300 0.104 0.000 1.148 424 P CA 1.596 64.728 63.100 0.054 0.000 0.828 424 P CB -0.014 31.506 31.700 -0.300 0.000 0.783 425 T N -4.421 110.189 114.554 0.093 0.000 3.007 425 T HA -0.116 4.234 4.350 0.001 0.000 0.270 425 T C 1.320 176.066 174.700 0.077 0.000 1.107 425 T CA 1.030 63.183 62.100 0.088 0.000 1.118 425 T CB -0.878 68.036 68.868 0.078 0.000 0.889 425 T HN 0.023 nan 8.240 nan 0.000 0.506 426 D N 1.045 121.504 120.400 0.097 0.000 2.144 426 D HA -0.033 4.607 4.640 0.001 0.000 0.199 426 D C 2.192 178.535 176.300 0.071 0.000 0.984 426 D CA 0.928 54.980 54.000 0.088 0.000 0.834 426 D CB -0.606 40.271 40.800 0.128 0.000 0.955 426 D HN 0.532 nan 8.370 nan 0.000 0.465 427 C N 0.372 119.729 119.300 0.096 0.000 2.475 427 C HA 0.272 4.733 4.460 0.001 0.000 0.279 427 C C 1.273 176.283 174.990 0.034 0.000 1.322 427 C CA -0.482 58.570 59.018 0.056 0.000 1.734 427 C CB 0.031 27.820 27.740 0.082 0.000 2.005 427 C HN 0.224 nan 8.230 nan 0.000 0.495 428 I N 0.314 120.913 120.570 0.048 0.000 2.722 428 I HA 0.345 4.516 4.170 0.001 0.000 0.292 428 I C -1.639 174.503 176.117 0.041 0.000 1.267 428 I CA -0.355 60.967 61.300 0.036 0.000 1.036 428 I CB 1.332 39.357 38.000 0.041 0.000 1.281 428 I HN -0.065 nan 8.210 nan 0.000 0.423 429 K N 4.678 125.096 120.400 0.029 0.000 2.156 429 K HA 0.571 4.892 4.320 0.001 0.000 0.254 429 K C 0.458 177.074 176.600 0.027 0.000 0.950 429 K CA -0.050 56.254 56.287 0.029 0.000 0.849 429 K CB 1.614 34.126 32.500 0.019 0.000 1.100 429 K HN 0.927 nan 8.250 nan 0.000 0.434 430 G N 0.443 109.260 108.800 0.029 0.000 2.160 430 G HA2 -0.254 3.706 3.960 0.001 0.000 0.251 430 G HA3 -0.254 3.706 3.960 0.001 0.000 0.251 430 G C 0.090 175.007 174.900 0.029 0.000 1.008 430 G CA 0.485 45.600 45.100 0.025 0.000 0.724 430 G HN 0.825 nan 8.290 nan 0.000 0.514 431 A N -0.659 122.185 122.820 0.041 0.000 2.330 431 A HA 0.761 5.082 4.320 0.001 0.000 0.329 431 A C 0.227 177.845 177.584 0.058 0.000 1.135 431 A CA -0.069 51.995 52.037 0.045 0.000 0.817 431 A CB 0.764 19.795 19.000 0.050 0.000 1.269 431 A HN 0.646 nan 8.150 nan 0.000 0.469 432 N N 1.373 120.106 118.700 0.054 0.000 2.448 432 N HA 0.278 5.018 4.740 0.001 0.000 0.250 432 N C -0.943 174.631 175.510 0.108 0.000 1.136 432 N CA -0.245 52.846 53.050 0.068 0.000 0.953 432 N CB -0.103 38.406 38.487 0.038 0.000 1.251 432 N HN 0.518 nan 8.380 nan 0.000 0.502 433 I N 4.431 125.098 120.570 0.161 0.000 2.322 433 I HA -0.034 4.137 4.170 0.001 0.000 0.292 433 I C 0.943 177.258 176.117 0.330 0.000 1.060 433 I CA -0.401 61.027 61.300 0.212 0.000 1.309 433 I CB 0.543 38.679 38.000 0.227 0.000 1.415 433 I HN 0.666 nan 8.210 nan 0.000 0.492 434 Y N 6.769 127.128 120.300 0.099 0.000 2.220 434 Y HA 0.097 4.648 4.550 0.001 0.000 0.291 434 Y C 1.370 177.399 175.900 0.215 0.000 1.129 434 Y CA 0.759 58.929 58.100 0.117 0.000 1.161 434 Y CB 0.495 38.943 38.460 -0.020 0.000 0.997 434 Y HN 0.677 nan 8.280 nan 0.000 0.522 435 G N -0.600 108.254 108.800 0.090 0.000 2.399 435 G HA2 0.290 4.250 3.960 0.001 0.000 0.256 435 G HA3 0.290 4.250 3.960 0.001 0.000 0.256 435 G C -2.079 172.767 174.900 -0.091 0.000 1.236 435 G CA -0.353 44.721 45.100 -0.043 0.000 0.914 435 G HN -0.043 nan 8.290 nan 0.000 0.482 436 V N 0.510 120.444 119.914 0.034 0.000 2.769 436 V HA 0.773 4.893 4.120 0.001 0.000 0.312 436 V C -0.482 175.768 176.094 0.259 0.000 1.061 436 V CA -0.546 61.836 62.300 0.135 0.000 0.931 436 V CB 1.792 33.690 31.823 0.125 0.000 1.010 436 V HN 0.831 nan 8.190 nan 0.000 0.433 437 E N 1.686 122.034 120.200 0.247 0.000 2.263 437 E HA 0.453 4.803 4.350 0.001 0.000 0.268 437 E C -1.161 175.540 176.600 0.168 0.000 0.884 437 E CA -0.420 56.129 56.400 0.248 0.000 0.766 437 E CB 1.839 31.711 29.700 0.286 0.000 1.196 437 E HN 0.670 nan 8.360 nan 0.000 0.416 438 S N 2.533 118.297 115.700 0.108 0.000 2.499 438 S HA 0.206 4.676 4.470 0.001 0.000 0.275 438 S C -0.202 174.334 174.600 -0.107 0.000 1.257 438 S CA -0.463 57.750 58.200 0.021 0.000 1.050 438 S CB 0.829 64.039 63.200 0.017 0.000 0.937 438 S HN 0.543 nan 8.310 nan 0.000 0.490 439 T N 1.373 115.780 114.554 -0.245 0.000 2.756 439 T HA 0.535 4.886 4.350 0.001 0.000 0.290 439 T C -0.512 173.850 174.700 -0.563 0.000 0.985 439 T CA -0.763 61.009 62.100 -0.548 0.000 0.955 439 T CB 0.563 68.963 68.868 -0.780 0.000 0.930 439 T HN 0.304 nan 8.240 nan 0.000 0.451 440 L N 5.039 125.950 121.223 -0.519 0.000 2.360 440 L HA 0.526 4.866 4.340 0.001 0.000 0.265 440 L C -0.907 175.785 176.870 -0.297 0.000 1.066 440 L CA -0.836 53.852 54.840 -0.253 0.000 0.929 440 L CB -0.129 41.869 42.059 -0.100 0.000 1.306 440 L HN 0.748 nan 8.230 nan 0.000 0.434 441 W N 2.458 123.722 121.300 -0.059 0.000 2.170 441 W HA 0.350 5.010 4.660 0.001 0.000 0.336 441 W C 1.157 177.679 176.519 0.005 0.000 1.283 441 W CA -0.079 57.216 57.345 -0.083 0.000 1.224 441 W CB 0.801 30.177 29.460 -0.141 0.000 1.132 441 W HN 0.563 nan 8.180 nan 0.000 0.571 442 T N -2.073 112.653 114.554 0.286 0.000 3.380 442 T HA 0.173 4.524 4.350 0.001 0.000 0.289 442 T C 0.708 175.543 174.700 0.224 0.000 1.012 442 T CA -0.407 61.851 62.100 0.263 0.000 0.944 442 T CB -0.020 69.198 68.868 0.582 0.000 1.172 442 T HN 0.290 nan 8.240 nan 0.000 0.502 443 E N 2.226 122.458 120.200 0.054 0.000 2.130 443 E HA -0.123 4.228 4.350 0.001 0.000 0.196 443 E C 2.049 178.700 176.600 0.084 0.000 0.998 443 E CA 2.153 58.591 56.400 0.063 0.000 0.806 443 E CB -0.121 29.571 29.700 -0.012 0.000 0.738 443 E HN 0.795 nan 8.360 nan 0.000 0.459 444 T N -2.802 111.611 114.554 -0.236 0.000 3.084 444 T HA 0.238 4.589 4.350 0.001 0.000 0.270 444 T C 0.033 174.654 174.700 -0.131 0.000 1.008 444 T CA -0.466 61.511 62.100 -0.206 0.000 0.900 444 T CB -0.218 68.511 68.868 -0.232 0.000 1.084 444 T HN -0.044 nan 8.240 nan 0.000 0.538 445 F N 0.771 120.784 119.950 0.104 0.000 2.426 445 F HA 0.582 5.110 4.527 0.001 0.000 0.348 445 F C 0.802 176.675 175.800 0.120 0.000 1.124 445 F CA -1.392 56.721 58.000 0.188 0.000 1.008 445 F CB 2.142 41.305 39.000 0.271 0.000 1.139 445 F HN -0.198 nan 8.300 nan 0.000 0.452 446 V N 0.420 120.595 119.914 0.436 0.000 3.151 446 V HA 0.024 4.144 4.120 0.001 0.000 0.241 446 V C 0.759 176.923 176.094 0.117 0.000 1.173 446 V CA 0.789 63.068 62.300 -0.034 0.000 1.154 446 V CB 0.811 32.597 31.823 -0.062 0.000 0.898 446 V HN 0.830 nan 8.190 nan 0.000 0.473 447 T N -3.193 111.424 114.554 0.104 0.000 2.940 447 T HA 0.314 4.665 4.350 0.001 0.000 0.288 447 T C 0.693 175.528 174.700 0.225 0.000 1.045 447 T CA -0.182 61.952 62.100 0.057 0.000 1.018 447 T CB 2.214 70.926 68.868 -0.261 0.000 1.151 447 T HN 0.108 nan 8.240 nan 0.000 0.529 448 Q N 0.037 119.949 119.800 0.186 0.000 2.135 448 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 448 Q C 1.164 177.191 176.000 0.045 0.000 0.981 448 Q CA 2.194 58.059 55.803 0.103 0.000 0.856 448 Q CB -0.321 28.468 28.738 0.084 0.000 0.902 448 Q HN 0.750 nan 8.270 nan 0.000 0.425 449 D N -0.572 119.828 120.400 0.000 0.000 2.149 449 D HA -0.162 4.478 4.640 0.001 0.000 0.198 449 D C 1.556 177.922 176.300 0.110 0.000 0.990 449 D CA 1.411 55.427 54.000 0.027 0.000 0.839 449 D CB -0.301 40.484 40.800 -0.024 0.000 0.948 449 D HN 0.545 nan 8.370 nan 0.000 0.460 450 H N -0.153 118.937 119.070 0.034 0.000 2.321 450 H HA 0.002 4.558 4.556 0.001 0.000 0.300 450 H C 2.272 177.478 175.328 -0.204 0.000 1.087 450 H CA 0.410 56.424 56.048 -0.058 0.000 1.319 450 H CB 0.056 29.845 29.762 0.046 0.000 1.379 450 H HN 0.075 nan 8.280 nan 0.000 0.501 451 L N 0.598 121.803 121.223 -0.030 0.000 1.989 451 L HA -0.233 4.108 4.340 0.001 0.000 0.211 451 L C 2.036 178.910 176.870 0.006 0.000 1.071 451 L CA 1.208 55.958 54.840 -0.149 0.000 0.749 451 L CB -0.419 41.517 42.059 -0.205 0.000 0.890 451 L HN 0.297 nan 8.230 nan 0.000 0.431 452 D N -0.742 119.734 120.400 0.127 0.000 2.104 452 D HA -0.248 4.393 4.640 0.001 0.000 0.194 452 D C 1.946 178.458 176.300 0.353 0.000 0.994 452 D CA 1.357 55.524 54.000 0.278 0.000 0.830 452 D CB -0.355 40.571 40.800 0.209 0.000 0.959 452 D HN 0.322 nan 8.370 nan 0.000 0.452 453 Y N 0.348 120.740 120.300 0.152 0.000 2.207 453 Y HA -0.229 4.321 4.550 0.001 0.000 0.287 453 Y C 2.088 178.158 175.900 0.283 0.000 1.156 453 Y CA 1.456 59.678 58.100 0.203 0.000 1.182 453 Y CB 0.062 38.591 38.460 0.115 0.000 0.979 453 Y HN -0.103 nan 8.280 nan 0.000 0.521 454 M N -0.934 118.811 119.600 0.242 0.000 2.394 454 M HA -0.021 4.460 4.480 0.001 0.000 0.266 454 M C 2.043 178.341 176.300 -0.003 0.000 1.098 454 M CA 1.054 56.406 55.300 0.087 0.000 1.149 454 M CB -0.792 31.642 32.600 -0.276 0.000 1.369 454 M HN 0.341 nan 8.290 nan 0.000 0.450 455 L N -1.538 119.660 121.223 -0.041 0.000 2.240 455 L HA -0.057 4.284 4.340 0.001 0.000 0.211 455 L C -0.088 176.491 176.870 -0.484 0.000 1.106 455 L CA 0.593 55.268 54.840 -0.276 0.000 0.793 455 L CB -0.069 41.781 42.059 -0.349 0.000 0.927 455 L HN 0.140 nan 8.230 nan 0.000 0.446 456 Y N -0.705 119.688 120.300 0.155 0.000 2.338 456 Y HA 0.293 4.843 4.550 0.001 0.000 0.333 456 Y C -1.818 174.238 175.900 0.259 0.000 0.968 456 Y CA -2.085 56.108 58.100 0.156 0.000 1.123 456 Y CB 1.170 39.713 38.460 0.138 0.000 1.165 456 Y HN -0.173 nan 8.280 nan 0.000 0.452 457 P HA 0.061 nan 4.420 nan 0.000 0.255 457 P C 0.649 178.045 177.300 0.159 0.000 1.248 457 P CA 0.413 63.637 63.100 0.206 0.000 0.807 457 P CB 0.500 32.290 31.700 0.150 0.000 1.150 458 K N 0.161 120.661 120.400 0.166 0.000 2.074 458 K HA -0.127 4.194 4.320 0.001 0.000 0.209 458 K C 1.970 178.574 176.600 0.007 0.000 1.048 458 K CA 1.098 57.433 56.287 0.081 0.000 0.926 458 K CB -0.662 31.800 32.500 -0.063 0.000 0.713 458 K HN 0.208 nan 8.250 nan 0.000 0.444 459 L N 1.346 122.468 121.223 -0.168 0.000 2.141 459 L HA -0.163 4.178 4.340 0.001 0.000 0.209 459 L C 2.098 178.909 176.870 -0.098 0.000 1.094 459 L CA 1.049 55.775 54.840 -0.191 0.000 0.763 459 L CB -0.205 41.583 42.059 -0.451 0.000 0.908 459 L HN 0.246 nan 8.230 nan 0.000 0.437 460 L N -1.163 119.994 121.223 -0.110 0.000 2.042 460 L HA -0.227 4.114 4.340 0.001 0.000 0.210 460 L C 2.612 179.604 176.870 0.204 0.000 1.076 460 L CA 1.216 56.043 54.840 -0.021 0.000 0.749 460 L CB -0.736 41.285 42.059 -0.063 0.000 0.893 460 L HN 0.191 nan 8.230 nan 0.000 0.432 461 S N -0.037 115.815 115.700 0.255 0.000 2.348 461 S HA -0.177 4.294 4.470 0.001 0.000 0.221 461 S C 1.733 176.377 174.600 0.073 0.000 1.033 461 S CA 1.584 59.874 58.200 0.151 0.000 1.010 461 S CB -0.496 62.895 63.200 0.319 0.000 0.891 461 S HN 0.468 nan 8.310 nan 0.000 0.442 462 N N 1.244 120.025 118.700 0.135 0.000 2.104 462 N HA -0.109 4.631 4.740 0.001 0.000 0.190 462 N C 2.003 177.558 175.510 0.074 0.000 1.024 462 N CA 1.002 54.149 53.050 0.161 0.000 0.853 462 N CB -0.250 38.356 38.487 0.199 0.000 1.008 462 N HN 0.401 nan 8.380 nan 0.000 0.424 463 A N 1.300 124.170 122.820 0.083 0.000 1.940 463 A HA -0.230 4.090 4.320 0.001 0.000 0.219 463 A C 2.040 179.701 177.584 0.129 0.000 1.176 463 A CA 1.571 53.679 52.037 0.117 0.000 0.631 463 A CB -0.552 18.529 19.000 0.135 0.000 0.814 463 A HN 0.404 nan 8.150 nan 0.000 0.446 464 E N -0.348 119.900 120.200 0.080 0.000 2.106 464 E HA -0.104 4.246 4.350 0.001 0.000 0.192 464 E C 1.783 178.346 176.600 -0.061 0.000 0.984 464 E CA 1.187 57.634 56.400 0.077 0.000 0.806 464 E CB -0.143 29.615 29.700 0.096 0.000 0.750 464 E HN 0.287 nan 8.360 nan 0.000 0.458 465 V N 0.588 120.340 119.914 -0.269 0.000 2.380 465 V HA -0.244 3.876 4.120 0.001 0.000 0.251 465 V C 2.293 178.242 176.094 -0.241 0.000 1.063 465 V CA 1.965 63.981 62.300 -0.472 0.000 1.055 465 V CB -0.863 30.401 31.823 -0.931 0.000 0.657 465 V HN 0.529 nan 8.190 nan 0.000 0.455 466 G N -1.882 106.881 108.800 -0.062 0.000 2.408 466 G HA2 -0.227 3.733 3.960 0.001 0.000 0.215 466 G HA3 -0.227 3.733 3.960 0.001 0.000 0.215 466 G C 1.471 176.510 174.900 0.233 0.000 1.156 466 G CA 0.546 45.700 45.100 0.089 0.000 0.793 466 G HN 0.578 nan 8.290 nan 0.000 0.535 467 W N 1.523 122.851 121.300 0.046 0.000 2.601 467 W HA 0.166 4.827 4.660 0.001 0.000 0.292 467 W C -0.206 176.327 176.519 0.023 0.000 1.153 467 W CA 0.970 58.347 57.345 0.053 0.000 1.448 467 W CB -0.177 29.320 29.460 0.060 0.000 1.113 467 W HN -0.053 nan 8.180 nan 0.000 0.548 468 T N 2.382 117.086 114.554 0.250 0.000 2.869 468 T HA 0.435 4.786 4.350 0.001 0.000 0.295 468 T C 0.197 174.896 174.700 -0.001 0.000 0.987 468 T CA -0.255 61.935 62.100 0.150 0.000 1.109 468 T CB 1.421 70.408 68.868 0.198 0.000 0.932 468 T HN 0.174 nan 8.240 nan 0.000 0.518 469 A N 2.971 125.767 122.820 -0.041 0.000 2.498 469 A HA 0.171 4.492 4.320 0.001 0.000 0.239 469 A C 1.738 179.290 177.584 -0.053 0.000 1.068 469 A CA -0.261 51.732 52.037 -0.073 0.000 0.766 469 A CB 0.010 18.962 19.000 -0.080 0.000 1.003 469 A HN 1.006 nan 8.150 nan 0.000 0.497 470 R N 1.883 122.343 120.500 -0.066 0.000 2.091 470 R HA -0.165 4.175 4.340 0.001 0.000 0.238 470 R C 1.950 178.225 176.300 -0.042 0.000 1.136 470 R CA 1.962 58.018 56.100 -0.074 0.000 0.959 470 R CB -0.620 29.640 30.300 -0.066 0.000 0.856 470 R HN 0.879 nan 8.270 nan 0.000 0.437 471 G N -0.257 108.526 108.800 -0.029 0.000 2.470 471 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 471 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 471 G C 0.954 175.860 174.900 0.010 0.000 1.121 471 G CA 0.802 45.895 45.100 -0.011 0.000 0.766 471 G HN 0.335 nan 8.290 nan 0.000 0.553 472 D N -0.478 119.932 120.400 0.017 0.000 2.369 472 D HA 0.109 4.749 4.640 0.001 0.000 0.211 472 D C 0.871 177.223 176.300 0.087 0.000 1.077 472 D CA -0.196 53.834 54.000 0.050 0.000 0.842 472 D CB 0.178 41.011 40.800 0.055 0.000 0.947 472 D HN 0.140 nan 8.370 nan 0.000 0.509 473 R N 0.566 121.108 120.500 0.070 0.000 2.368 473 R HA 0.495 4.836 4.340 0.001 0.000 0.302 473 R C -0.602 175.821 176.300 0.206 0.000 1.002 473 R CA -0.435 55.748 56.100 0.137 0.000 0.929 473 R CB 1.210 31.470 30.300 -0.067 0.000 1.073 473 R HN -0.056 nan 8.270 nan 0.000 0.464 474 N N 1.528 120.452 118.700 0.373 0.000 2.600 474 N HA -0.012 4.728 4.740 0.001 0.000 0.272 474 N C 0.175 175.888 175.510 0.339 0.000 1.095 474 N CA -0.579 52.657 53.050 0.310 0.000 0.993 474 N CB 0.801 39.385 38.487 0.162 0.000 1.603 474 N HN 0.721 nan 8.380 nan 0.000 0.526 475 W N 4.307 125.744 121.300 0.228 0.000 2.338 475 W HA -0.168 4.493 4.660 0.001 0.000 0.304 475 W C 0.191 176.729 176.519 0.032 0.000 1.212 475 W CA 1.673 59.059 57.345 0.070 0.000 1.264 475 W CB 0.058 29.609 29.460 0.152 0.000 1.142 475 W HN 0.636 nan 8.180 nan 0.000 0.512 476 D N 0.556 120.902 120.400 -0.090 0.000 2.123 476 D HA -0.230 4.410 4.640 0.001 0.000 0.196 476 D C 1.573 177.722 176.300 -0.253 0.000 0.992 476 D CA 2.182 56.067 54.000 -0.192 0.000 0.833 476 D CB -0.813 39.998 40.800 0.018 0.000 0.954 476 D HN 0.271 nan 8.370 nan 0.000 0.455 477 D N -0.386 119.931 120.400 -0.138 0.000 2.078 477 D HA -0.184 4.457 4.640 0.001 0.000 0.193 477 D C 1.939 178.113 176.300 -0.210 0.000 0.990 477 D CA 0.676 54.609 54.000 -0.112 0.000 0.827 477 D CB -0.385 40.417 40.800 0.003 0.000 0.975 477 D HN 0.103 nan 8.370 nan 0.000 0.451 478 F N 1.339 121.026 119.950 -0.438 0.000 2.126 478 F HA -0.121 4.407 4.527 0.001 0.000 0.299 478 F C 2.212 177.598 175.800 -0.691 0.000 1.096 478 F CA 1.785 59.440 58.000 -0.575 0.000 1.255 478 F CB -0.339 38.068 39.000 -0.989 0.000 0.997 478 F HN -0.105 nan 8.300 nan 0.000 0.479 479 K N 0.103 119.883 120.400 -1.033 0.000 2.044 479 K HA -0.310 4.011 4.320 0.001 0.000 0.210 479 K C 2.164 178.393 176.600 -0.618 0.000 1.049 479 K CA 2.091 57.735 56.287 -1.072 0.000 0.927 479 K CB -0.380 31.374 32.500 -1.244 0.000 0.713 479 K HN 0.294 nan 8.250 nan 0.000 0.443 480 E N 0.632 120.551 120.200 -0.468 0.000 2.072 480 E HA -0.123 4.227 4.350 0.001 0.000 0.191 480 E C 1.986 178.399 176.600 -0.310 0.000 0.985 480 E CA 1.326 57.530 56.400 -0.326 0.000 0.801 480 E CB 0.054 29.615 29.700 -0.231 0.000 0.750 480 E HN 0.243 nan 8.360 nan 0.000 0.452 481 R N -0.358 119.936 120.500 -0.344 0.000 2.081 481 R HA -0.135 4.205 4.340 0.001 0.000 0.235 481 R C 2.309 178.390 176.300 -0.365 0.000 1.131 481 R CA 1.265 57.181 56.100 -0.306 0.000 0.960 481 R CB -0.487 29.643 30.300 -0.282 0.000 0.856 481 R HN 0.224 nan 8.270 nan 0.000 0.436 482 L N 1.282 122.149 121.223 -0.593 0.000 2.046 482 L HA -0.129 4.212 4.340 0.001 0.000 0.208 482 L C 1.964 178.660 176.870 -0.289 0.000 1.077 482 L CA 1.559 56.078 54.840 -0.534 0.000 0.747 482 L CB -0.314 41.296 42.059 -0.749 0.000 0.896 482 L HN 0.122 nan 8.230 nan 0.000 0.432 483 I N -0.567 119.841 120.570 -0.270 0.000 2.163 483 I HA -0.333 3.837 4.170 0.001 0.000 0.243 483 I C 2.331 178.360 176.117 -0.148 0.000 1.085 483 I CA 1.651 62.841 61.300 -0.184 0.000 1.347 483 I CB -0.501 37.369 38.000 -0.218 0.000 1.044 483 I HN 0.336 nan 8.210 nan 0.000 0.408 484 E N -0.313 119.798 120.200 -0.148 0.000 2.153 484 E HA -0.283 4.067 4.350 0.001 0.000 0.194 484 E C 1.979 178.527 176.600 -0.087 0.000 0.988 484 E CA 1.291 57.627 56.400 -0.106 0.000 0.811 484 E CB -0.222 29.421 29.700 -0.094 0.000 0.746 484 E HN 0.536 nan 8.360 nan 0.000 0.466 485 H N -0.084 118.877 119.070 -0.182 0.000 2.529 485 H HA 0.013 4.570 4.556 0.001 0.000 0.277 485 H C 1.793 177.011 175.328 -0.184 0.000 0.999 485 H CA 1.403 57.354 56.048 -0.161 0.000 1.256 485 H CB 0.154 29.808 29.762 -0.181 0.000 1.402 485 H HN 0.001 nan 8.280 nan 0.000 0.566 486 T N 1.236 115.695 114.554 -0.158 0.000 2.665 486 T HA -0.134 4.216 4.350 0.001 0.000 0.268 486 T C -0.639 173.928 174.700 -0.223 0.000 1.035 486 T CA 1.701 63.639 62.100 -0.271 0.000 1.151 486 T CB -0.952 67.784 68.868 -0.221 0.000 0.862 486 T HN 0.411 nan 8.240 nan 0.000 0.438 487 P HA -0.036 nan 4.420 nan 0.000 0.219 487 P C 1.378 178.605 177.300 -0.121 0.000 1.146 487 P CA 1.053 64.101 63.100 -0.088 0.000 0.808 487 P CB -0.065 31.588 31.700 -0.078 0.000 0.779 488 R N -0.876 119.478 120.500 -0.243 0.000 2.090 488 R HA 0.026 4.367 4.340 0.001 0.000 0.228 488 R C 2.298 178.500 176.300 -0.164 0.000 1.110 488 R CA 0.921 56.861 56.100 -0.267 0.000 0.973 488 R CB -0.923 29.048 30.300 -0.548 0.000 0.869 488 R HN 0.249 nan 8.270 nan 0.000 0.440 489 L N 0.877 121.999 121.223 -0.168 0.000 2.017 489 L HA -0.236 4.104 4.340 0.001 0.000 0.208 489 L C 2.514 179.424 176.870 0.067 0.000 1.073 489 L CA 1.577 56.359 54.840 -0.098 0.000 0.745 489 L CB -0.644 41.192 42.059 -0.372 0.000 0.894 489 L HN 0.239 nan 8.230 nan 0.000 0.432 490 Q N 0.325 120.204 119.800 0.132 0.000 2.045 490 Q HA -0.259 4.082 4.340 0.001 0.000 0.206 490 Q C 1.977 178.024 176.000 0.078 0.000 0.991 490 Q CA 2.266 58.188 55.803 0.198 0.000 0.851 490 Q CB -0.360 28.474 28.738 0.160 0.000 0.911 490 Q HN 0.593 nan 8.270 nan 0.000 0.418 491 N N 0.207 118.919 118.700 0.020 0.000 2.223 491 N HA -0.146 4.595 4.740 0.001 0.000 0.185 491 N C 1.250 176.754 175.510 -0.009 0.000 1.016 491 N CA 0.791 53.840 53.050 -0.001 0.000 0.863 491 N CB 0.017 38.490 38.487 -0.023 0.000 0.983 491 N HN 0.147 nan 8.380 nan 0.000 0.429 492 K N 0.046 120.436 120.400 -0.017 0.000 2.486 492 K HA 0.053 4.374 4.320 0.001 0.000 0.194 492 K C 0.907 177.499 176.600 -0.014 0.000 1.033 492 K CA 0.423 56.693 56.287 -0.029 0.000 1.004 492 K CB 0.328 32.799 32.500 -0.049 0.000 0.798 492 K HN 0.260 nan 8.250 nan 0.000 0.495 493 G N 1.967 110.775 108.800 0.014 0.000 2.147 493 G HA2 -0.259 3.702 3.960 0.001 0.000 0.244 493 G HA3 -0.259 3.702 3.960 0.001 0.000 0.244 493 G C 0.061 174.979 174.900 0.031 0.000 1.005 493 G CA -0.238 44.875 45.100 0.022 0.000 0.713 493 G HN 0.246 nan 8.290 nan 0.000 0.515 494 I N 0.836 121.437 120.570 0.052 0.000 2.396 494 I HA 0.191 4.361 4.170 0.001 0.000 0.289 494 I C 0.543 176.760 176.117 0.167 0.000 1.056 494 I CA -0.427 60.913 61.300 0.066 0.000 1.365 494 I CB 0.911 38.880 38.000 -0.052 0.000 1.407 494 I HN -0.163 nan 8.210 nan 0.000 0.509 495 K N 8.205 128.669 120.400 0.107 0.000 2.502 495 K HA 0.180 4.500 4.320 0.001 0.000 0.244 495 K C -0.342 176.317 176.600 0.099 0.000 1.249 495 K CA -0.188 56.121 56.287 0.037 0.000 1.193 495 K CB -0.877 31.658 32.500 0.060 0.000 1.674 495 K HN 0.404 nan 8.250 nan 0.000 0.302 496 F N -0.428 119.599 119.950 0.128 0.000 2.440 496 F HA 0.322 4.850 4.527 0.001 0.000 0.323 496 F C 0.331 176.166 175.800 0.059 0.000 1.192 496 F CA -1.480 56.599 58.000 0.131 0.000 1.252 496 F CB 0.217 39.281 39.000 0.106 0.000 1.214 496 F HN 0.104 nan 8.300 nan 0.000 0.578 497 F N 2.541 122.394 119.950 -0.161 0.000 2.420 497 F HA 0.566 5.093 4.527 0.001 0.000 0.352 497 F C 0.151 175.898 175.800 -0.089 0.000 1.108 497 F CA -1.919 55.748 58.000 -0.554 0.000 1.162 497 F CB 0.428 38.570 39.000 -1.431 0.000 1.118 497 F HN 0.747 nan 8.300 nan 0.000 0.510 498 A N 5.629 128.130 122.820 -0.530 0.000 2.915 498 A HA 0.129 4.450 4.320 0.001 0.000 0.292 498 A C -0.069 176.898 177.584 -1.028 0.000 1.632 498 A CA -0.460 51.324 52.037 -0.423 0.000 1.337 498 A CB -1.063 17.837 19.000 -0.166 0.000 1.111 498 A HN 0.697 nan 8.150 nan 0.000 0.569 499 D N 3.862 123.676 120.400 -0.976 0.000 2.401 499 D HA 0.077 4.718 4.640 0.001 0.000 0.254 499 D C -1.234 174.894 176.300 -0.286 0.000 1.192 499 D CA -1.682 51.840 54.000 -0.796 0.000 0.885 499 D CB 1.178 41.866 40.800 -0.187 0.000 1.147 499 D HN 0.260 nan 8.370 nan 0.000 0.478 500 P HA -0.126 nan 4.420 nan 0.000 0.228 500 P C 1.441 178.761 177.300 0.034 0.000 1.151 500 P CA 0.161 63.199 63.100 -0.103 0.000 0.770 500 P CB 0.476 32.081 31.700 -0.159 0.000 0.786 501 I N -0.633 120.044 120.570 0.178 0.000 3.251 501 I HA 0.023 4.193 4.170 0.001 0.000 0.277 501 I C 0.899 177.238 176.117 0.370 0.000 1.268 501 I CA 0.234 61.708 61.300 0.290 0.000 1.449 501 I CB -0.023 38.191 38.000 0.356 0.000 1.083 501 I HN -0.248 nan 8.210 nan 0.000 0.464 502 V N 0.000 120.066 119.914 0.253 0.000 2.409 502 V HA 0.000 4.120 4.120 0.001 0.000 0.244 502 V CA 0.000 62.427 62.300 0.211 0.000 1.235 502 V CB 0.000 31.890 31.823 0.111 0.000 1.184 502 V HN 0.000 nan 8.190 nan 0.000 0.556