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 3d9e_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDFKLSPSQL EARRHAQAFA NTVLTKASAE YSTQKDQLSR FQATRPFYRE DATA SEQUENCE AVRHGLIKAQ VPIPLGGTME SLVHESIILE ELFAVEPATS ITIVATALGL DATA SEQUENCE MPVILCDSPS LQEKFLKPFI SGEGEPLASL MHSEPNGTAN WLQKGGPGLQ DATA SEQUENCE TTARKVGNEW VISGEKLWPS NSGGWDYKGA DLACVVCRVS DDPSKPQDPN DATA SEQUENCE VDPATQIAVL LVTRETIANN KKDAYQILGE PELAGHITTS GPHTRFTEFH DATA SEQUENCE VPHENLLCTP GLKAQGLVET AFAMSAALVG AMAIGTARAA FEEALVFAKS DATA SEQUENCE DTRGGSKHII EHQSVADKLI DCKIRLETSR LLVWKAVTTL EDEALEWKVK DATA SEQUENCE LEMAMQTKIY TTDVAVECVI DAMKAVGMKS YAKDMSFPRL LNEVMCYPLF DATA SEQUENCE NGGNIGLRRR QMQRVMALED YEPWAATYGS S 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.989 176.094 -0.175 0.000 1.182 2 V CA 0.000 62.216 62.300 -0.139 0.000 1.235 2 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 3 D N 3.244 123.445 120.400 -0.331 0.000 2.947 3 D HA 0.672 5.311 4.640 -0.003 0.000 0.224 3 D C -0.439 175.622 176.300 -0.399 0.000 1.230 3 D CA -0.339 53.521 54.000 -0.233 0.000 0.871 3 D CB 1.945 42.680 40.800 -0.108 0.000 1.671 3 D HN 0.457 nan 8.370 nan 0.000 0.507 4 F N 1.075 121.071 119.950 0.076 0.000 2.706 4 F HA 0.339 4.864 4.527 -0.003 0.000 0.313 4 F C 0.983 176.865 175.800 0.137 0.000 1.096 4 F CA -0.514 57.567 58.000 0.134 0.000 1.219 4 F CB 0.532 39.605 39.000 0.120 0.000 1.051 4 F HN 0.005 nan 8.300 nan 0.000 0.568 5 K N 1.923 122.444 120.400 0.201 0.000 2.382 5 K HA 0.280 4.599 4.320 -0.003 0.000 0.275 5 K C -0.365 176.285 176.600 0.083 0.000 1.009 5 K CA 0.054 56.422 56.287 0.136 0.000 0.970 5 K CB 0.670 33.221 32.500 0.085 0.000 0.934 5 K HN 0.085 nan 8.250 nan 0.000 0.479 6 L N 2.272 123.537 121.223 0.070 0.000 2.325 6 L HA 0.212 4.550 4.340 -0.003 0.000 0.279 6 L C 0.590 177.453 176.870 -0.011 0.000 1.054 6 L CA -0.625 54.212 54.840 -0.005 0.000 0.804 6 L CB 1.610 43.671 42.059 0.004 0.000 1.200 6 L HN 0.744 nan 8.230 nan 0.000 0.436 7 S N 1.886 117.558 115.700 -0.046 0.000 2.603 7 S HA 0.265 4.733 4.470 -0.003 0.000 0.268 7 S C -1.874 172.727 174.600 0.000 0.000 1.317 7 S CA -1.066 57.126 58.200 -0.014 0.000 1.012 7 S CB 1.001 64.199 63.200 -0.004 0.000 0.926 7 S HN 0.415 nan 8.310 nan 0.000 0.539 8 P HA -0.176 nan 4.420 nan 0.000 0.216 8 P C 1.775 179.103 177.300 0.046 0.000 1.154 8 P CA 1.988 65.107 63.100 0.032 0.000 0.865 8 P CB -0.233 31.487 31.700 0.033 0.000 0.789 9 S N -1.619 114.124 115.700 0.072 0.000 2.406 9 S HA -0.148 4.320 4.470 -0.003 0.000 0.228 9 S C 2.037 176.725 174.600 0.147 0.000 1.020 9 S CA 0.736 59.014 58.200 0.130 0.000 0.965 9 S CB -1.016 62.288 63.200 0.174 0.000 0.798 9 S HN 0.172 nan 8.310 nan 0.000 0.488 10 Q N 0.931 120.721 119.800 -0.017 0.000 2.046 10 Q HA 0.131 4.469 4.340 -0.003 0.000 0.200 10 Q C 2.255 178.211 176.000 -0.073 0.000 0.975 10 Q CA 1.534 57.177 55.803 -0.267 0.000 0.836 10 Q CB -0.433 28.037 28.738 -0.448 0.000 0.896 10 Q HN 0.523 nan 8.270 nan 0.000 0.428 11 L N 0.492 121.705 121.223 -0.017 0.000 2.079 11 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 11 L C 2.442 179.350 176.870 0.064 0.000 1.081 11 L CA 1.245 56.105 54.840 0.034 0.000 0.752 11 L CB -0.343 41.740 42.059 0.041 0.000 0.896 11 L HN 0.271 nan 8.230 nan 0.000 0.433 12 E N 0.582 120.824 120.200 0.070 0.000 2.106 12 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 12 E C 2.098 178.773 176.600 0.125 0.000 0.984 12 E CA 1.399 57.856 56.400 0.095 0.000 0.806 12 E CB -0.089 29.660 29.700 0.081 0.000 0.750 12 E HN 0.341 nan 8.360 nan 0.000 0.458 13 A N 1.137 124.026 122.820 0.116 0.000 1.908 13 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 13 A C 2.337 180.016 177.584 0.158 0.000 1.181 13 A CA 1.815 53.931 52.037 0.131 0.000 0.627 13 A CB -0.671 18.429 19.000 0.167 0.000 0.818 13 A HN 0.289 nan 8.150 nan 0.000 0.445 14 R N -0.662 119.912 120.500 0.123 0.000 2.070 14 R HA -0.151 4.188 4.340 -0.003 0.000 0.233 14 R C 2.521 178.910 176.300 0.149 0.000 1.137 14 R CA 1.582 57.761 56.100 0.133 0.000 0.945 14 R CB -0.362 30.004 30.300 0.110 0.000 0.845 14 R HN 0.535 nan 8.270 nan 0.000 0.430 15 R N -0.423 120.160 120.500 0.138 0.000 2.096 15 R HA -0.249 4.089 4.340 -0.003 0.000 0.240 15 R C 2.271 178.670 176.300 0.164 0.000 1.139 15 R CA 2.373 58.552 56.100 0.131 0.000 0.952 15 R CB -0.598 29.771 30.300 0.115 0.000 0.854 15 R HN 0.475 nan 8.270 nan 0.000 0.436 16 H N -0.353 118.781 119.070 0.106 0.000 2.353 16 H HA -0.052 4.502 4.556 -0.003 0.000 0.300 16 H C 1.791 177.215 175.328 0.159 0.000 1.090 16 H CA 2.171 58.297 56.048 0.131 0.000 1.327 16 H CB -0.095 29.734 29.762 0.112 0.000 1.383 16 H HN 0.378 nan 8.280 nan 0.000 0.508 17 A N 0.388 123.383 122.820 0.292 0.000 1.930 17 A HA -0.169 4.150 4.320 -0.003 0.000 0.217 17 A C 2.304 180.000 177.584 0.188 0.000 1.175 17 A CA 1.516 53.705 52.037 0.253 0.000 0.627 17 A CB -0.481 18.661 19.000 0.238 0.000 0.815 17 A HN 0.639 nan 8.150 nan 0.000 0.443 18 Q N -0.561 119.324 119.800 0.141 0.000 2.050 18 Q HA -0.129 4.210 4.340 -0.003 0.000 0.202 18 Q C 2.506 178.540 176.000 0.057 0.000 0.980 18 Q CA 1.393 57.254 55.803 0.096 0.000 0.840 18 Q CB -0.420 28.369 28.738 0.085 0.000 0.898 18 Q HN 0.667 nan 8.270 nan 0.000 0.424 19 A N 0.894 123.743 122.820 0.048 0.000 1.873 19 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 19 A C 1.908 179.481 177.584 -0.018 0.000 1.193 19 A CA 1.612 53.657 52.037 0.014 0.000 0.629 19 A CB -0.991 18.020 19.000 0.018 0.000 0.826 19 A HN 0.476 nan 8.150 nan 0.000 0.447 20 F N 0.939 120.771 119.950 -0.196 0.000 2.095 20 F HA -0.084 4.441 4.527 -0.003 0.000 0.298 20 F C 2.531 178.240 175.800 -0.152 0.000 1.104 20 F CA 1.342 59.171 58.000 -0.284 0.000 1.232 20 F CB -0.546 38.231 39.000 -0.372 0.000 0.987 20 F HN 0.261 nan 8.300 nan 0.000 0.475 21 A N 0.451 123.226 122.820 -0.074 0.000 1.883 21 A HA -0.275 4.043 4.320 -0.003 0.000 0.217 21 A C 2.009 179.480 177.584 -0.188 0.000 1.186 21 A CA 2.301 54.258 52.037 -0.134 0.000 0.624 21 A CB -1.291 17.724 19.000 0.025 0.000 0.822 21 A HN 0.638 nan 8.150 nan 0.000 0.444 22 N N -1.163 117.468 118.700 -0.116 0.000 2.216 22 N HA -0.094 4.644 4.740 -0.003 0.000 0.183 22 N C 1.797 177.238 175.510 -0.115 0.000 1.017 22 N CA 1.657 54.651 53.050 -0.093 0.000 0.861 22 N CB -0.102 38.359 38.487 -0.043 0.000 0.986 22 N HN 0.704 nan 8.380 nan 0.000 0.428 23 T N -2.833 111.635 114.554 -0.144 0.000 3.040 23 T HA 0.152 4.500 4.350 -0.003 0.000 0.252 23 T C 1.691 176.293 174.700 -0.163 0.000 1.064 23 T CA 0.258 62.287 62.100 -0.118 0.000 1.110 23 T CB -0.009 68.820 68.868 -0.065 0.000 0.921 23 T HN -0.115 nan 8.240 nan 0.000 0.480 24 V N 0.322 120.033 119.914 -0.339 0.000 2.743 24 V HA 0.290 4.408 4.120 -0.003 0.000 0.237 24 V C 2.344 178.293 176.094 -0.242 0.000 1.113 24 V CA 0.272 62.369 62.300 -0.338 0.000 1.141 24 V CB -0.233 31.149 31.823 -0.735 0.000 0.873 24 V HN 0.245 nan 8.190 nan 0.000 0.486 25 L N 1.179 122.136 121.223 -0.445 0.000 2.156 25 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 25 L C 2.788 179.507 176.870 -0.252 0.000 1.095 25 L CA 2.530 57.172 54.840 -0.329 0.000 0.770 25 L CB -1.074 40.803 42.059 -0.304 0.000 0.914 25 L HN 0.632 nan 8.230 nan 0.000 0.439 26 T N -3.870 110.567 114.554 -0.196 0.000 2.946 26 T HA -0.220 4.128 4.350 -0.003 0.000 0.271 26 T C 1.725 176.330 174.700 -0.158 0.000 1.104 26 T CA 1.167 63.175 62.100 -0.152 0.000 1.114 26 T CB -0.319 68.482 68.868 -0.112 0.000 0.867 26 T HN 0.286 nan 8.240 nan 0.000 0.513 27 K N 0.651 120.965 120.400 -0.144 0.000 2.400 27 K HA 0.430 4.748 4.320 -0.003 0.000 0.194 27 K C 2.556 179.008 176.600 -0.247 0.000 1.033 27 K CA 0.501 56.742 56.287 -0.077 0.000 1.021 27 K CB -0.071 32.501 32.500 0.120 0.000 0.808 27 K HN 0.426 nan 8.250 nan 0.000 0.505 28 A N 0.883 123.314 122.820 -0.648 0.000 1.969 28 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 28 A C 2.184 179.362 177.584 -0.676 0.000 1.169 28 A CA 1.631 53.030 52.037 -1.064 0.000 0.635 28 A CB -0.465 17.937 19.000 -0.997 0.000 0.810 28 A HN 0.214 nan 8.150 nan 0.000 0.445 29 S N -0.167 115.140 115.700 -0.655 0.000 2.370 29 S HA -0.100 4.368 4.470 -0.003 0.000 0.226 29 S C 2.187 176.373 174.600 -0.689 0.000 1.033 29 S CA 1.542 59.163 58.200 -0.966 0.000 1.011 29 S CB -0.465 62.445 63.200 -0.484 0.000 0.852 29 S HN 0.842 nan 8.310 nan 0.000 0.457 30 A N 1.092 123.690 122.820 -0.369 0.000 2.024 30 A HA -0.118 4.200 4.320 -0.003 0.000 0.220 30 A C 2.052 179.535 177.584 -0.168 0.000 1.164 30 A CA 1.691 53.602 52.037 -0.210 0.000 0.643 30 A CB -0.377 18.557 19.000 -0.110 0.000 0.806 30 A HN 0.594 nan 8.150 nan 0.000 0.451 31 E N -1.145 118.951 120.200 -0.174 0.000 2.132 31 E HA -0.040 4.308 4.350 -0.003 0.000 0.193 31 E C 1.904 178.506 176.600 0.004 0.000 0.951 31 E CA 1.390 57.779 56.400 -0.018 0.000 0.843 31 E CB -0.653 29.149 29.700 0.171 0.000 0.807 31 E HN 0.958 nan 8.360 nan 0.000 0.467 32 Y N 0.045 120.343 120.300 -0.003 0.000 2.475 32 Y HA 0.254 4.803 4.550 -0.003 0.000 0.289 32 Y C 2.220 178.122 175.900 0.003 0.000 1.121 32 Y CA 0.593 58.699 58.100 0.011 0.000 1.257 32 Y CB -0.351 38.115 38.460 0.010 0.000 1.026 32 Y HN -0.222 nan 8.280 nan 0.000 0.555 33 S N 0.523 116.109 115.700 -0.190 0.000 2.440 33 S HA -0.171 4.297 4.470 -0.003 0.000 0.238 33 S C 1.873 176.474 174.600 0.001 0.000 1.010 33 S CA 1.846 59.998 58.200 -0.080 0.000 0.972 33 S CB -0.637 62.440 63.200 -0.204 0.000 0.774 33 S HN 0.817 nan 8.310 nan 0.000 0.501 34 T N -1.363 113.192 114.554 0.002 0.000 3.060 34 T HA 0.202 4.550 4.350 -0.003 0.000 0.249 34 T C 0.545 175.268 174.700 0.039 0.000 1.079 34 T CA -0.270 61.838 62.100 0.012 0.000 1.013 34 T CB 0.113 68.979 68.868 -0.003 0.000 0.975 34 T HN 0.050 nan 8.240 nan 0.000 0.518 35 Q N 1.839 121.682 119.800 0.071 0.000 2.368 35 Q HA 0.290 4.628 4.340 -0.003 0.000 0.237 35 Q C 1.190 177.232 176.000 0.070 0.000 0.987 35 Q CA -0.098 55.751 55.803 0.077 0.000 0.896 35 Q CB 1.453 30.256 28.738 0.107 0.000 1.241 35 Q HN 0.652 nan 8.270 nan 0.000 0.485 36 K N -0.519 119.916 120.400 0.059 0.000 2.284 36 K HA 0.022 4.340 4.320 -0.003 0.000 0.198 36 K C -0.091 176.541 176.600 0.053 0.000 1.048 36 K CA 0.743 57.060 56.287 0.049 0.000 0.987 36 K CB 0.400 32.922 32.500 0.038 0.000 0.800 36 K HN 0.549 nan 8.250 nan 0.000 0.486 37 D N -0.942 119.496 120.400 0.064 0.000 2.652 37 D HA 0.059 4.698 4.640 -0.003 0.000 0.285 37 D C 0.587 176.937 176.300 0.084 0.000 1.173 37 D CA -0.754 53.286 54.000 0.066 0.000 0.981 37 D CB 0.750 41.586 40.800 0.059 0.000 1.440 37 D HN -0.251 nan 8.370 nan 0.000 0.485 38 Q N -0.555 119.294 119.800 0.082 0.000 2.045 38 Q HA -0.123 4.215 4.340 -0.003 0.000 0.206 38 Q C 1.876 177.961 176.000 0.141 0.000 0.991 38 Q CA 1.341 57.201 55.803 0.095 0.000 0.851 38 Q CB -0.456 28.326 28.738 0.074 0.000 0.911 38 Q HN 0.553 nan 8.270 nan 0.000 0.418 39 L N 0.914 122.217 121.223 0.133 0.000 2.042 39 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 39 L C 2.206 179.184 176.870 0.180 0.000 1.076 39 L CA 1.901 56.835 54.840 0.158 0.000 0.749 39 L CB -0.695 41.380 42.059 0.027 0.000 0.893 39 L HN 0.051 nan 8.230 nan 0.000 0.432 40 S N -0.502 115.270 115.700 0.120 0.000 2.382 40 S HA -0.154 4.314 4.470 -0.003 0.000 0.228 40 S C 1.985 176.674 174.600 0.148 0.000 1.027 40 S CA 1.286 59.551 58.200 0.108 0.000 0.991 40 S CB -0.364 62.883 63.200 0.079 0.000 0.823 40 S HN 0.471 nan 8.310 nan 0.000 0.469 41 R N 0.024 120.625 120.500 0.169 0.000 2.066 41 R HA -0.030 4.308 4.340 -0.003 0.000 0.232 41 R C 2.098 178.531 176.300 0.222 0.000 1.131 41 R CA 1.369 57.582 56.100 0.189 0.000 0.955 41 R CB -0.535 29.844 30.300 0.130 0.000 0.851 41 R HN 0.387 nan 8.270 nan 0.000 0.432 42 F N 2.396 122.406 119.950 0.101 0.000 2.043 42 F HA -0.290 4.234 4.527 -0.004 0.000 0.297 42 F C 2.211 178.201 175.800 0.317 0.000 1.121 42 F CA 1.846 59.948 58.000 0.170 0.000 1.199 42 F CB -0.481 38.594 39.000 0.124 0.000 0.968 42 F HN -0.022 nan 8.300 nan 0.000 0.478 43 Q N -0.059 119.828 119.800 0.145 0.000 2.135 43 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 43 Q C 2.297 178.277 176.000 -0.033 0.000 0.981 43 Q CA 1.560 57.370 55.803 0.013 0.000 0.856 43 Q CB -0.594 28.173 28.738 0.049 0.000 0.902 43 Q HN 0.545 nan 8.270 nan 0.000 0.425 44 A N -0.004 122.863 122.820 0.079 0.000 2.178 44 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 44 A C 1.995 179.718 177.584 0.231 0.000 1.157 44 A CA 1.454 53.570 52.037 0.132 0.000 0.689 44 A CB -0.364 18.750 19.000 0.189 0.000 0.787 44 A HN 0.247 nan 8.150 nan 0.000 0.465 45 T N -1.518 113.155 114.554 0.197 0.000 3.057 45 T HA 0.030 4.378 4.350 -0.003 0.000 0.254 45 T C 1.904 176.768 174.700 0.274 0.000 1.094 45 T CA 0.636 62.943 62.100 0.344 0.000 1.088 45 T CB -0.179 68.853 68.868 0.273 0.000 0.934 45 T HN 0.602 nan 8.240 nan 0.000 0.497 46 R N 1.378 121.747 120.500 -0.218 0.000 2.113 46 R HA -0.122 4.216 4.340 -0.003 0.000 0.244 46 R C -0.981 175.153 176.300 -0.276 0.000 1.142 46 R CA 1.913 57.581 56.100 -0.720 0.000 0.953 46 R CB -0.920 28.617 30.300 -1.271 0.000 0.860 46 R HN 0.284 nan 8.270 nan 0.000 0.438 47 P HA -0.151 nan 4.420 nan 0.000 0.217 47 P C 0.531 177.604 177.300 -0.379 0.000 1.148 47 P CA 1.454 64.317 63.100 -0.394 0.000 0.828 47 P CB -0.062 31.254 31.700 -0.641 0.000 0.783 48 F N -3.384 116.618 119.950 0.086 0.000 2.270 48 F HA -0.032 4.493 4.527 -0.003 0.000 0.295 48 F C 2.444 178.418 175.800 0.289 0.000 1.087 48 F CA 0.673 58.768 58.000 0.158 0.000 1.365 48 F CB -1.395 37.682 39.000 0.127 0.000 1.056 48 F HN -0.145 nan 8.300 nan 0.000 0.506 49 Y N 1.235 121.741 120.300 0.343 0.000 2.181 49 Y HA -0.208 4.341 4.550 -0.002 0.000 0.288 49 Y C 2.750 178.788 175.900 0.229 0.000 1.146 49 Y CA 1.548 59.850 58.100 0.338 0.000 1.164 49 Y CB -0.349 38.407 38.460 0.494 0.000 0.982 49 Y HN -0.106 nan 8.280 nan 0.000 0.515 50 R N 0.167 120.800 120.500 0.223 0.000 2.096 50 R HA -0.200 4.138 4.340 -0.003 0.000 0.240 50 R C 2.110 178.457 176.300 0.078 0.000 1.139 50 R CA 1.910 58.063 56.100 0.088 0.000 0.952 50 R CB -0.193 30.098 30.300 -0.015 0.000 0.854 50 R HN 0.275 nan 8.270 nan 0.000 0.436 51 E N 0.028 120.307 120.200 0.132 0.000 2.153 51 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 51 E C 1.770 178.568 176.600 0.330 0.000 0.988 51 E CA 1.239 57.802 56.400 0.271 0.000 0.811 51 E CB -0.164 29.720 29.700 0.305 0.000 0.746 51 E HN 0.470 nan 8.360 nan 0.000 0.466 52 A N 0.711 123.627 122.820 0.159 0.000 1.873 52 A HA -0.121 4.197 4.320 -0.003 0.000 0.215 52 A C 2.609 180.086 177.584 -0.178 0.000 1.186 52 A CA 1.345 53.250 52.037 -0.221 0.000 0.616 52 A CB -0.667 18.195 19.000 -0.230 0.000 0.823 52 A HN 0.131 nan 8.150 nan 0.000 0.442 53 V N 0.143 119.959 119.914 -0.164 0.000 2.255 53 V HA -0.303 3.816 4.120 -0.003 0.000 0.247 53 V C 2.647 178.731 176.094 -0.017 0.000 1.051 53 V CA 2.421 64.660 62.300 -0.101 0.000 1.018 53 V CB -0.825 30.957 31.823 -0.068 0.000 0.641 53 V HN 0.633 nan 8.190 nan 0.000 0.445 54 R N -0.902 119.618 120.500 0.033 0.000 2.127 54 R HA -0.202 4.136 4.340 -0.003 0.000 0.238 54 R C 2.117 178.424 176.300 0.012 0.000 1.134 54 R CA 1.821 57.942 56.100 0.036 0.000 0.975 54 R CB -0.230 30.112 30.300 0.069 0.000 0.865 54 R HN 0.632 nan 8.270 nan 0.000 0.447 55 H N -1.825 117.241 119.070 -0.006 0.000 2.547 55 H HA 0.158 4.712 4.556 -0.003 0.000 0.266 55 H C 1.080 176.431 175.328 0.039 0.000 0.988 55 H CA 0.957 57.030 56.048 0.040 0.000 1.147 55 H CB 0.776 30.510 29.762 -0.047 0.000 1.365 55 H HN 0.544 nan 8.280 nan 0.000 0.589 56 G N -0.149 108.673 108.800 0.037 0.000 2.175 56 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.244 56 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.244 56 G C 1.114 175.983 174.900 -0.051 0.000 0.982 56 G CA 0.401 45.487 45.100 -0.022 0.000 0.641 56 G HN 0.401 nan 8.290 nan 0.000 0.527 57 L N 0.417 121.595 121.223 -0.074 0.000 2.217 57 L HA 0.096 4.434 4.340 -0.003 0.000 0.211 57 L C 2.703 179.538 176.870 -0.057 0.000 1.107 57 L CA 0.831 55.613 54.840 -0.097 0.000 0.783 57 L CB -0.321 41.606 42.059 -0.220 0.000 0.919 57 L HN 0.293 nan 8.230 nan 0.000 0.442 58 I N -0.327 120.211 120.570 -0.054 0.000 2.480 58 I HA -0.188 3.981 4.170 -0.003 0.000 0.251 58 I C 2.407 178.559 176.117 0.058 0.000 1.124 58 I CA 1.058 62.371 61.300 0.021 0.000 1.444 58 I CB -0.757 37.261 38.000 0.030 0.000 1.098 58 I HN 0.266 nan 8.210 nan 0.000 0.428 59 K N 1.636 122.053 120.400 0.029 0.000 2.148 59 K HA -0.065 4.254 4.320 -0.003 0.000 0.204 59 K C 1.923 178.525 176.600 0.003 0.000 1.050 59 K CA 1.248 57.553 56.287 0.030 0.000 0.942 59 K CB 0.083 32.587 32.500 0.006 0.000 0.724 59 K HN 0.239 nan 8.250 nan 0.000 0.446 60 A N 0.421 123.230 122.820 -0.018 0.000 2.235 60 A HA -0.034 4.284 4.320 -0.003 0.000 0.208 60 A C 1.374 178.949 177.584 -0.015 0.000 1.172 60 A CA 0.490 52.506 52.037 -0.035 0.000 0.786 60 A CB -0.020 18.945 19.000 -0.057 0.000 0.804 60 A HN 0.275 nan 8.150 nan 0.000 0.479 61 Q N -0.492 119.311 119.800 0.004 0.000 2.425 61 Q HA 0.131 4.469 4.340 -0.003 0.000 0.204 61 Q C -0.134 175.857 176.000 -0.014 0.000 0.933 61 Q CA 0.468 56.273 55.803 0.004 0.000 0.939 61 Q CB -0.006 28.744 28.738 0.020 0.000 1.044 61 Q HN 0.384 nan 8.270 nan 0.000 0.513 62 V N 2.473 122.382 119.914 -0.009 0.000 2.448 62 V HA 0.308 4.427 4.120 -0.003 0.000 0.295 62 V C -2.339 173.742 176.094 -0.021 0.000 1.025 62 V CA -2.318 59.974 62.300 -0.012 0.000 0.859 62 V CB 1.691 33.523 31.823 0.015 0.000 0.988 62 V HN -0.061 nan 8.190 nan 0.000 0.431 63 P HA 0.152 nan 4.420 nan 0.000 0.265 63 P C 1.185 178.467 177.300 -0.030 0.000 1.187 63 P CA 0.284 63.365 63.100 -0.032 0.000 0.766 63 P CB 0.650 32.333 31.700 -0.028 0.000 0.820 64 I N 4.888 125.433 120.570 -0.041 0.000 2.113 64 I HA -0.262 3.907 4.170 -0.003 0.000 0.242 64 I C -0.555 175.547 176.117 -0.025 0.000 1.064 64 I CA 2.147 63.425 61.300 -0.038 0.000 1.320 64 I CB -1.698 36.271 38.000 -0.051 0.000 1.028 64 I HN 0.481 nan 8.210 nan 0.000 0.406 65 P HA -0.158 nan 4.420 nan 0.000 0.218 65 P C 1.196 178.491 177.300 -0.008 0.000 1.146 65 P CA 1.201 64.292 63.100 -0.015 0.000 0.813 65 P CB 0.042 31.733 31.700 -0.015 0.000 0.778 66 L N -2.391 118.828 121.223 -0.007 0.000 2.653 66 L HA 0.377 4.716 4.340 -0.003 0.000 0.231 66 L C 1.641 178.518 176.870 0.012 0.000 1.153 66 L CA 0.795 55.637 54.840 0.004 0.000 0.933 66 L CB -1.090 40.970 42.059 0.002 0.000 1.175 66 L HN 0.143 nan 8.230 nan 0.000 0.473 67 G N -1.695 107.107 108.800 0.004 0.000 2.194 67 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.236 67 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.236 67 G C 0.780 175.683 174.900 0.005 0.000 0.987 67 G CA -0.004 45.101 45.100 0.007 0.000 0.635 67 G HN 0.631 nan 8.290 nan 0.000 0.520 68 G N -0.832 107.969 108.800 0.001 0.000 2.510 68 G HA2 0.585 4.544 3.960 -0.003 0.000 0.280 68 G HA3 0.585 4.544 3.960 -0.003 0.000 0.280 68 G C 1.009 175.893 174.900 -0.027 0.000 1.386 68 G CA 1.182 46.280 45.100 -0.004 0.000 1.047 68 G HN 1.232 nan 8.290 nan 0.000 0.527 69 T N -2.818 111.711 114.554 -0.041 0.000 3.091 69 T HA 0.300 4.648 4.350 -0.003 0.000 0.277 69 T C 0.936 175.578 174.700 -0.097 0.000 0.996 69 T CA -0.231 61.828 62.100 -0.069 0.000 0.897 69 T CB -0.166 68.658 68.868 -0.073 0.000 1.109 69 T HN 0.362 nan 8.240 nan 0.000 0.534 70 M N 2.494 122.045 119.600 -0.080 0.000 2.390 70 M HA 0.128 4.606 4.480 -0.003 0.000 0.353 70 M C 0.753 176.960 176.300 -0.155 0.000 1.623 70 M CA 0.602 55.843 55.300 -0.098 0.000 1.065 70 M CB 0.457 33.021 32.600 -0.059 0.000 2.025 70 M HN 0.229 nan 8.290 nan 0.000 0.461 71 E N 2.223 122.254 120.200 -0.282 0.000 2.170 71 E HA 0.017 4.365 4.350 -0.003 0.000 0.191 71 E C 0.138 176.562 176.600 -0.293 0.000 0.981 71 E CA 0.632 56.772 56.400 -0.434 0.000 0.830 71 E CB 0.309 29.443 29.700 -0.943 0.000 0.775 71 E HN 0.867 nan 8.360 nan 0.000 0.470 72 S N -1.498 114.111 115.700 -0.151 0.000 2.683 72 S HA 0.102 4.570 4.470 -0.003 0.000 0.264 72 S C -0.185 174.441 174.600 0.043 0.000 1.066 72 S CA -0.806 57.401 58.200 0.013 0.000 0.846 72 S CB 0.329 63.593 63.200 0.106 0.000 1.114 72 S HN -0.041 nan 8.310 nan 0.000 0.476 73 L N 1.275 122.506 121.223 0.014 0.000 2.270 73 L HA 0.281 4.619 4.340 -0.003 0.000 0.210 73 L C 2.529 179.374 176.870 -0.043 0.000 1.104 73 L CA 1.234 56.073 54.840 -0.002 0.000 0.804 73 L CB -1.054 41.005 42.059 0.000 0.000 0.937 73 L HN 0.717 nan 8.230 nan 0.000 0.450 74 V N -1.102 118.739 119.914 -0.121 0.000 2.307 74 V HA -0.289 3.829 4.120 -0.003 0.000 0.245 74 V C 2.404 178.323 176.094 -0.292 0.000 1.045 74 V CA 1.449 63.532 62.300 -0.363 0.000 1.024 74 V CB -0.638 30.840 31.823 -0.576 0.000 0.651 74 V HN 0.440 nan 8.190 nan 0.000 0.449 75 H N 0.088 119.041 119.070 -0.194 0.000 2.289 75 H HA -0.234 4.320 4.556 -0.003 0.000 0.296 75 H C 2.327 177.621 175.328 -0.057 0.000 1.091 75 H CA 2.209 58.188 56.048 -0.115 0.000 1.274 75 H CB -0.127 29.584 29.762 -0.085 0.000 1.364 75 H HN 0.438 nan 8.280 nan 0.000 0.490 76 E N 0.330 120.583 120.200 0.088 0.000 2.085 76 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 76 E C 2.288 178.932 176.600 0.074 0.000 0.994 76 E CA 1.714 58.154 56.400 0.067 0.000 0.801 76 E CB -0.218 29.507 29.700 0.042 0.000 0.743 76 E HN 0.305 nan 8.360 nan 0.000 0.453 77 S N -0.242 115.489 115.700 0.051 0.000 2.356 77 S HA -0.110 4.358 4.470 -0.003 0.000 0.223 77 S C 1.984 176.690 174.600 0.177 0.000 1.032 77 S CA 1.265 59.537 58.200 0.119 0.000 1.005 77 S CB -0.360 62.934 63.200 0.157 0.000 0.867 77 S HN 0.300 nan 8.310 nan 0.000 0.449 78 I N 1.295 121.940 120.570 0.126 0.000 2.163 78 I HA -0.226 3.942 4.170 -0.003 0.000 0.243 78 I C 2.077 178.293 176.117 0.165 0.000 1.085 78 I CA 1.314 62.712 61.300 0.164 0.000 1.347 78 I CB -0.431 37.603 38.000 0.057 0.000 1.044 78 I HN 0.253 nan 8.210 nan 0.000 0.408 79 I N 0.388 121.044 120.570 0.143 0.000 2.142 79 I HA -0.316 3.852 4.170 -0.003 0.000 0.240 79 I C 2.453 178.695 176.117 0.209 0.000 1.078 79 I CA 1.517 62.918 61.300 0.168 0.000 1.343 79 I CB -0.328 37.759 38.000 0.145 0.000 1.046 79 I HN 0.202 nan 8.210 nan 0.000 0.405 80 L N 0.223 121.571 121.223 0.210 0.000 2.083 80 L HA -0.229 4.109 4.340 -0.003 0.000 0.209 80 L C 2.589 179.653 176.870 0.324 0.000 1.083 80 L CA 1.443 56.455 54.840 0.287 0.000 0.752 80 L CB -0.679 41.483 42.059 0.171 0.000 0.899 80 L HN 0.379 nan 8.230 nan 0.000 0.433 81 E N 0.214 120.549 120.200 0.225 0.000 2.051 81 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 81 E C 2.005 178.742 176.600 0.230 0.000 0.991 81 E CA 1.068 57.592 56.400 0.206 0.000 0.799 81 E CB 0.211 30.019 29.700 0.180 0.000 0.748 81 E HN 0.367 nan 8.360 nan 0.000 0.449 82 E N 0.419 120.747 120.200 0.213 0.000 2.077 82 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 82 E C 2.142 178.854 176.600 0.187 0.000 0.989 82 E CA 0.591 57.101 56.400 0.184 0.000 0.800 82 E CB -0.204 29.599 29.700 0.172 0.000 0.746 82 E HN 0.248 nan 8.360 nan 0.000 0.452 83 L N -0.337 121.024 121.223 0.230 0.000 2.005 83 L HA -0.082 4.256 4.340 -0.003 0.000 0.207 83 L C 2.244 179.168 176.870 0.089 0.000 1.072 83 L CA 1.437 56.381 54.840 0.172 0.000 0.744 83 L CB -0.955 41.224 42.059 0.200 0.000 0.895 83 L HN 0.056 nan 8.230 nan 0.000 0.433 84 F N -0.567 119.463 119.950 0.133 0.000 2.407 84 F HA -0.043 4.482 4.527 -0.003 0.000 0.299 84 F C 2.326 178.190 175.800 0.107 0.000 1.097 84 F CA 0.778 58.858 58.000 0.133 0.000 1.422 84 F CB -0.730 38.351 39.000 0.134 0.000 1.067 84 F HN 0.055 nan 8.300 nan 0.000 0.539 85 A N -0.786 122.178 122.820 0.240 0.000 2.172 85 A HA -0.000 4.318 4.320 -0.003 0.000 0.216 85 A C 2.056 179.688 177.584 0.081 0.000 1.154 85 A CA 1.646 53.774 52.037 0.151 0.000 0.701 85 A CB -0.593 18.489 19.000 0.136 0.000 0.789 85 A HN 0.218 nan 8.150 nan 0.000 0.465 86 V N -1.569 118.377 119.914 0.054 0.000 2.950 86 V HA 0.208 4.326 4.120 -0.003 0.000 0.231 86 V C 0.201 176.275 176.094 -0.034 0.000 1.205 86 V CA 1.029 63.328 62.300 -0.002 0.000 1.239 86 V CB 0.489 32.304 31.823 -0.014 0.000 1.050 86 V HN 0.507 nan 8.190 nan 0.000 0.498 87 E N -0.297 119.865 120.200 -0.062 0.000 2.404 87 E HA 0.334 4.683 4.350 -0.003 0.000 0.298 87 E C -2.569 173.909 176.600 -0.204 0.000 0.908 87 E CA -1.550 54.794 56.400 -0.094 0.000 0.808 87 E CB 2.079 31.726 29.700 -0.089 0.000 1.380 87 E HN 0.060 nan 8.360 nan 0.000 0.392 88 P HA 0.067 nan 4.420 nan 0.000 0.226 88 P C -0.175 177.014 177.300 -0.186 0.000 1.153 88 P CA 0.589 63.468 63.100 -0.368 0.000 0.777 88 P CB 0.244 31.967 31.700 0.038 0.000 0.794 89 A N -0.593 122.158 122.820 -0.115 0.000 2.498 89 A HA 0.285 4.603 4.320 -0.003 0.000 0.239 89 A C 1.353 178.955 177.584 0.031 0.000 1.068 89 A CA 1.107 53.102 52.037 -0.071 0.000 0.766 89 A CB -0.895 17.998 19.000 -0.178 0.000 1.003 89 A HN 0.189 nan 8.150 nan 0.000 0.497 90 T N 1.471 116.125 114.554 0.167 0.000 12.209 90 T HA -0.298 4.050 4.350 -0.003 0.000 0.417 90 T C 1.913 176.790 174.700 0.296 0.000 1.458 90 T CA 2.378 64.675 62.100 0.328 0.000 2.409 90 T CB -1.801 67.305 68.868 0.397 0.000 2.842 90 T HN 0.911 nan 8.240 nan 0.000 0.841 91 S N 0.600 116.364 115.700 0.107 0.000 2.374 91 S HA -0.109 4.359 4.470 -0.003 0.000 0.227 91 S C 1.739 176.448 174.600 0.180 0.000 1.037 91 S CA 1.704 59.902 58.200 -0.004 0.000 1.024 91 S CB -0.374 62.487 63.200 -0.564 0.000 0.861 91 S HN 0.535 nan 8.310 nan 0.000 0.456 92 I N 1.857 122.543 120.570 0.194 0.000 2.454 92 I HA -0.136 4.032 4.170 -0.003 0.000 0.254 92 I C 1.992 178.306 176.117 0.329 0.000 1.156 92 I CA 1.409 62.957 61.300 0.413 0.000 1.433 92 I CB -0.766 37.454 38.000 0.367 0.000 1.082 92 I HN 0.200 nan 8.210 nan 0.000 0.432 93 T N 0.528 115.277 114.554 0.325 0.000 2.896 93 T HA 0.011 4.359 4.350 -0.003 0.000 0.263 93 T C 2.019 176.967 174.700 0.414 0.000 1.050 93 T CA 1.503 63.791 62.100 0.314 0.000 1.140 93 T CB -0.216 68.833 68.868 0.302 0.000 0.877 93 T HN 0.280 nan 8.240 nan 0.000 0.457 94 I N 2.012 122.871 120.570 0.482 0.000 2.127 94 I HA -0.202 3.967 4.170 -0.003 0.000 0.241 94 I C 2.740 179.016 176.117 0.264 0.000 1.075 94 I CA 1.369 62.898 61.300 0.382 0.000 1.334 94 I CB -0.751 37.399 38.000 0.251 0.000 1.040 94 I HN 0.172 nan 8.210 nan 0.000 0.405 95 V N -0.578 119.495 119.914 0.266 0.000 2.427 95 V HA -0.131 3.988 4.120 -0.003 0.000 0.248 95 V C 2.580 178.741 176.094 0.112 0.000 1.051 95 V CA 1.537 63.949 62.300 0.187 0.000 1.048 95 V CB -1.325 30.633 31.823 0.226 0.000 0.666 95 V HN 0.338 nan 8.190 nan 0.000 0.456 96 A N 0.575 123.479 122.820 0.139 0.000 1.930 96 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 96 A C 2.349 179.946 177.584 0.021 0.000 1.175 96 A CA 2.463 54.537 52.037 0.063 0.000 0.627 96 A CB -1.298 17.747 19.000 0.075 0.000 0.815 96 A HN 0.543 nan 8.150 nan 0.000 0.443 97 T N 0.356 114.958 114.554 0.081 0.000 2.684 97 T HA -0.094 4.254 4.350 -0.003 0.000 0.267 97 T C 2.245 176.912 174.700 -0.055 0.000 1.036 97 T CA 1.812 63.946 62.100 0.057 0.000 1.148 97 T CB -0.520 68.495 68.868 0.246 0.000 0.863 97 T HN 0.618 nan 8.240 nan 0.000 0.436 98 A N 1.177 123.991 122.820 -0.010 0.000 1.917 98 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 98 A C 2.244 179.754 177.584 -0.123 0.000 1.182 98 A CA 1.609 53.610 52.037 -0.059 0.000 0.633 98 A CB -0.849 18.146 19.000 -0.009 0.000 0.819 98 A HN 0.431 nan 8.150 nan 0.000 0.448 99 L N 0.014 121.156 121.223 -0.135 0.000 2.056 99 L HA 0.021 4.359 4.340 -0.003 0.000 0.207 99 L C 2.387 179.115 176.870 -0.237 0.000 1.078 99 L CA 2.291 56.995 54.840 -0.227 0.000 0.749 99 L CB -1.115 40.775 42.059 -0.283 0.000 0.901 99 L HN 0.290 nan 8.230 nan 0.000 0.433 100 G N -0.415 108.273 108.800 -0.187 0.000 2.442 100 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.219 100 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.219 100 G C 1.562 176.324 174.900 -0.231 0.000 1.141 100 G CA 1.076 46.066 45.100 -0.184 0.000 0.763 100 G HN 0.438 nan 8.290 nan 0.000 0.554 101 L N -0.502 120.556 121.223 -0.275 0.000 2.313 101 L HA 0.162 4.500 4.340 -0.003 0.000 0.214 101 L C 2.873 179.622 176.870 -0.201 0.000 1.119 101 L CA 0.195 54.858 54.840 -0.295 0.000 0.809 101 L CB -0.256 41.596 42.059 -0.345 0.000 0.933 101 L HN 0.239 nan 8.230 nan 0.000 0.449 102 M N 0.191 119.678 119.600 -0.188 0.000 2.108 102 M HA -0.156 4.322 4.480 -0.003 0.000 0.261 102 M C -0.489 175.723 176.300 -0.147 0.000 1.066 102 M CA 2.281 57.485 55.300 -0.160 0.000 1.107 102 M CB -0.813 31.683 32.600 -0.174 0.000 1.356 102 M HN 0.062 nan 8.290 nan 0.000 0.406 103 P HA -0.095 nan 4.420 nan 0.000 0.218 103 P C 1.467 178.690 177.300 -0.127 0.000 1.149 103 P CA 1.106 64.122 63.100 -0.140 0.000 0.817 103 P CB -0.058 31.556 31.700 -0.143 0.000 0.785 104 V N -0.134 119.700 119.914 -0.133 0.000 2.323 104 V HA -0.201 3.918 4.120 -0.003 0.000 0.244 104 V C 2.385 178.438 176.094 -0.069 0.000 1.041 104 V CA 1.425 63.665 62.300 -0.101 0.000 1.025 104 V CB -1.092 30.676 31.823 -0.092 0.000 0.656 104 V HN 0.026 nan 8.190 nan 0.000 0.451 105 I N -0.203 120.320 120.570 -0.078 0.000 2.236 105 I HA -0.313 3.855 4.170 -0.003 0.000 0.249 105 I C 2.066 178.147 176.117 -0.059 0.000 1.102 105 I CA 1.834 63.097 61.300 -0.062 0.000 1.365 105 I CB -0.257 37.699 38.000 -0.073 0.000 1.051 105 I HN 0.290 nan 8.210 nan 0.000 0.420 106 L N 0.029 121.206 121.223 -0.077 0.000 2.554 106 L HA 0.076 4.414 4.340 -0.003 0.000 0.225 106 L C 1.504 178.326 176.870 -0.081 0.000 1.104 106 L CA -0.477 54.314 54.840 -0.081 0.000 0.866 106 L CB -0.173 41.825 42.059 -0.102 0.000 1.047 106 L HN 0.449 nan 8.230 nan 0.000 0.468 107 C N -0.892 118.363 119.300 -0.074 0.000 2.705 107 C HA 0.108 4.566 4.460 -0.003 0.000 0.382 107 C C 0.810 175.771 174.990 -0.047 0.000 1.322 107 C CA -0.717 58.261 59.018 -0.067 0.000 2.290 107 C CB 0.309 28.009 27.740 -0.066 0.000 2.650 107 C HN 0.351 nan 8.230 nan 0.000 0.695 108 D N 1.323 121.699 120.400 -0.040 0.000 2.894 108 D HA 0.103 4.741 4.640 -0.003 0.000 0.273 108 D C -0.090 176.202 176.300 -0.013 0.000 1.328 108 D CA 0.363 54.347 54.000 -0.027 0.000 0.845 108 D CB 0.457 41.240 40.800 -0.029 0.000 1.072 108 D HN 0.613 nan 8.370 nan 0.000 0.484 109 S N 1.548 117.244 115.700 -0.007 0.000 2.488 109 S HA 0.298 4.766 4.470 -0.003 0.000 0.310 109 S C -1.688 172.925 174.600 0.022 0.000 1.093 109 S CA -1.607 56.598 58.200 0.009 0.000 1.129 109 S CB 1.335 64.543 63.200 0.014 0.000 0.989 109 S HN -0.172 nan 8.310 nan 0.000 0.479 110 P HA -0.163 nan 4.420 nan 0.000 0.216 110 P C 1.688 179.008 177.300 0.033 0.000 1.150 110 P CA 1.424 64.537 63.100 0.021 0.000 0.843 110 P CB 0.029 31.737 31.700 0.014 0.000 0.787 111 S N -1.272 114.449 115.700 0.036 0.000 2.371 111 S HA -0.117 4.352 4.470 -0.003 0.000 0.224 111 S C 1.916 176.556 174.600 0.066 0.000 1.029 111 S CA 0.817 59.041 58.200 0.039 0.000 0.978 111 S CB -1.545 61.675 63.200 0.034 0.000 0.833 111 S HN -0.024 nan 8.310 nan 0.000 0.466 112 L N 1.851 123.136 121.223 0.104 0.000 2.046 112 L HA -0.062 4.276 4.340 -0.003 0.000 0.208 112 L C 2.771 179.787 176.870 0.243 0.000 1.077 112 L CA 1.823 56.791 54.840 0.214 0.000 0.747 112 L CB -0.853 41.307 42.059 0.169 0.000 0.896 112 L HN 0.379 nan 8.230 nan 0.000 0.432 113 Q N -0.968 118.911 119.800 0.132 0.000 1.993 113 Q HA -0.258 4.080 4.340 -0.003 0.000 0.202 113 Q C 2.162 178.227 176.000 0.107 0.000 0.984 113 Q CA 1.728 57.598 55.803 0.110 0.000 0.837 113 Q CB -0.486 28.284 28.738 0.053 0.000 0.902 113 Q HN 0.500 nan 8.270 nan 0.000 0.423 114 E N 1.531 121.771 120.200 0.067 0.000 2.097 114 E HA -0.264 4.084 4.350 -0.003 0.000 0.196 114 E C 1.892 178.507 176.600 0.025 0.000 1.000 114 E CA 1.394 57.819 56.400 0.041 0.000 0.804 114 E CB 0.004 29.717 29.700 0.021 0.000 0.740 114 E HN 0.222 nan 8.360 nan 0.000 0.454 115 K N -0.746 119.652 120.400 -0.002 0.000 1.984 115 K HA -0.120 4.198 4.320 -0.003 0.000 0.209 115 K C 2.177 178.686 176.600 -0.153 0.000 1.046 115 K CA 1.467 57.669 56.287 -0.142 0.000 0.934 115 K CB -0.262 32.062 32.500 -0.293 0.000 0.717 115 K HN 0.063 nan 8.250 nan 0.000 0.438 116 F N 0.968 120.961 119.950 0.072 0.000 2.512 116 F HA 0.061 4.584 4.527 -0.006 0.000 0.296 116 F C 1.770 177.687 175.800 0.195 0.000 1.110 116 F CA 0.540 58.608 58.000 0.113 0.000 1.446 116 F CB 0.131 39.175 39.000 0.074 0.000 1.092 116 F HN -0.019 nan 8.300 nan 0.000 0.554 117 L N -0.431 120.971 121.223 0.298 0.000 2.509 117 L HA -0.013 4.325 4.340 -0.003 0.000 0.222 117 L C 2.287 179.340 176.870 0.304 0.000 1.123 117 L CA 0.378 55.399 54.840 0.302 0.000 0.856 117 L CB -0.420 41.733 42.059 0.157 0.000 0.985 117 L HN 0.051 nan 8.230 nan 0.000 0.456 118 K N 1.309 121.819 120.400 0.184 0.000 2.032 118 K HA -0.168 4.151 4.320 -0.003 0.000 0.209 118 K C -0.526 176.114 176.600 0.067 0.000 1.048 118 K CA 1.519 57.862 56.287 0.095 0.000 0.927 118 K CB -0.637 31.881 32.500 0.031 0.000 0.712 118 K HN 0.159 nan 8.250 nan 0.000 0.441 119 P HA -0.123 nan 4.420 nan 0.000 0.218 119 P C 0.639 177.820 177.300 -0.198 0.000 1.148 119 P CA 1.260 64.264 63.100 -0.160 0.000 0.822 119 P CB -0.015 31.471 31.700 -0.356 0.000 0.784 120 F N -0.775 119.220 119.950 0.075 0.000 2.456 120 F HA 0.061 4.586 4.527 -0.004 0.000 0.298 120 F C 1.983 177.809 175.800 0.043 0.000 1.104 120 F CA 0.588 58.633 58.000 0.074 0.000 1.435 120 F CB -0.864 38.185 39.000 0.082 0.000 1.078 120 F HN -0.110 nan 8.300 nan 0.000 0.546 121 I N -2.409 118.267 120.570 0.177 0.000 3.883 121 I HA 0.105 4.273 4.170 -0.003 0.000 0.326 121 I C 1.991 178.136 176.117 0.047 0.000 1.283 121 I CA 0.617 61.974 61.300 0.096 0.000 1.161 121 I CB -0.534 37.513 38.000 0.078 0.000 1.012 121 I HN 0.044 nan 8.210 nan 0.000 0.421 122 S N 1.312 117.031 115.700 0.032 0.000 2.453 122 S HA 0.120 4.589 4.470 -0.003 0.000 0.231 122 S C 1.870 176.471 174.600 0.001 0.000 1.005 122 S CA 0.703 58.907 58.200 0.007 0.000 0.949 122 S CB -0.581 62.612 63.200 -0.011 0.000 0.774 122 S HN 0.837 nan 8.310 nan 0.000 0.510 123 G N 1.339 110.142 108.800 0.004 0.000 2.143 123 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.249 123 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.249 123 G C -0.235 174.662 174.900 -0.005 0.000 0.981 123 G CA 0.403 45.502 45.100 -0.003 0.000 0.665 123 G HN 1.030 nan 8.290 nan 0.000 0.528 124 E N -1.163 119.034 120.200 -0.005 0.000 2.413 124 E HA 0.636 4.984 4.350 -0.003 0.000 0.277 124 E C 0.588 177.190 176.600 0.004 0.000 0.958 124 E CA -0.331 56.067 56.400 -0.003 0.000 0.779 124 E CB 1.687 31.381 29.700 -0.009 0.000 1.278 124 E HN 1.815 nan 8.360 nan 0.000 0.456 125 G N 1.430 110.240 108.800 0.016 0.000 2.693 125 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.226 125 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.226 125 G C -0.752 174.220 174.900 0.119 0.000 1.354 125 G CA 0.117 45.243 45.100 0.042 0.000 0.873 125 G HN 0.591 nan 8.290 nan 0.000 0.562 126 E N 1.258 121.590 120.200 0.219 0.000 3.568 126 E HA 0.411 4.759 4.350 -0.003 0.000 0.213 126 E C -2.426 174.519 176.600 0.574 0.000 1.197 126 E CA -1.254 55.462 56.400 0.526 0.000 1.126 126 E CB 1.459 31.497 29.700 0.565 0.000 1.285 126 E HN 0.499 nan 8.360 nan 0.000 0.418 127 P HA 0.144 nan 4.420 nan 0.000 0.280 127 P C -0.514 176.980 177.300 0.323 0.000 1.244 127 P CA -0.185 62.950 63.100 0.058 0.000 0.784 127 P CB 1.102 32.456 31.700 -0.576 0.000 0.913 128 L N 2.265 123.644 121.223 0.260 0.000 2.334 128 L HA 0.807 5.145 4.340 -0.003 0.000 0.273 128 L C 0.353 177.485 176.870 0.436 0.000 1.013 128 L CA -0.877 54.112 54.840 0.248 0.000 0.816 128 L CB 1.935 43.909 42.059 -0.142 0.000 1.278 128 L HN 0.381 nan 8.230 nan 0.000 0.431 129 A N 1.471 124.462 122.820 0.285 0.000 2.413 129 A HA 0.824 5.143 4.320 -0.003 0.000 0.307 129 A C -0.918 176.671 177.584 0.010 0.000 1.087 129 A CA -0.520 51.572 52.037 0.092 0.000 0.750 129 A CB 2.069 20.930 19.000 -0.231 0.000 1.296 129 A HN 0.506 nan 8.150 nan 0.000 0.423 130 S N 0.631 116.325 115.700 -0.010 0.000 2.619 130 S HA 0.501 4.969 4.470 -0.003 0.000 0.280 130 S C -1.625 172.952 174.600 -0.039 0.000 1.150 130 S CA -0.474 57.713 58.200 -0.022 0.000 0.978 130 S CB 1.017 64.219 63.200 0.004 0.000 1.041 130 S HN 1.373 nan 8.310 nan 0.000 0.485 131 L N 6.147 127.329 121.223 -0.068 0.000 2.268 131 L HA 0.567 4.905 4.340 -0.003 0.000 0.289 131 L C -0.466 176.419 176.870 0.025 0.000 1.064 131 L CA 0.284 55.085 54.840 -0.066 0.000 0.824 131 L CB 0.206 42.154 42.059 -0.185 0.000 1.202 131 L HN 0.792 nan 8.230 nan 0.000 0.433 132 M N 5.647 125.273 119.600 0.044 0.000 2.664 132 M HA 0.166 4.644 4.480 -0.003 0.000 0.332 132 M C 0.571 176.919 176.300 0.079 0.000 1.354 132 M CA -0.008 55.334 55.300 0.071 0.000 1.399 132 M CB 0.219 32.865 32.600 0.077 0.000 1.224 132 M HN 0.693 nan 8.290 nan 0.000 0.479 133 H N 0.287 119.359 119.070 0.004 0.000 2.393 133 H HA 0.254 4.808 4.556 -0.002 0.000 0.301 133 H C 0.206 175.455 175.328 -0.132 0.000 1.019 133 H CA 0.252 56.238 56.048 -0.104 0.000 1.311 133 H CB 0.754 30.442 29.762 -0.125 0.000 1.475 133 H HN 0.435 nan 8.280 nan 0.000 0.572 134 S N 1.468 117.137 115.700 -0.052 0.000 2.568 134 S HA 0.108 4.576 4.470 -0.003 0.000 0.282 134 S C -0.127 174.456 174.600 -0.030 0.000 1.338 134 S CA 0.022 58.202 58.200 -0.032 0.000 1.045 134 S CB 1.150 64.471 63.200 0.202 0.000 0.873 134 S HN 0.372 nan 8.310 nan 0.000 0.516 135 E N 1.392 121.578 120.200 -0.024 0.000 2.343 135 E HA 0.252 4.600 4.350 -0.003 0.000 0.270 135 E C -1.948 174.629 176.600 -0.038 0.000 0.895 135 E CA -2.235 54.131 56.400 -0.057 0.000 0.767 135 E CB 1.421 31.071 29.700 -0.083 0.000 1.248 135 E HN 0.243 nan 8.360 nan 0.000 0.440 136 P HA -0.179 nan 4.420 nan 0.000 0.216 136 P C 0.336 177.610 177.300 -0.044 0.000 1.150 136 P CA 1.485 64.481 63.100 -0.174 0.000 0.843 136 P CB 0.107 31.650 31.700 -0.261 0.000 0.787 137 N N -0.811 117.876 118.700 -0.022 0.000 2.515 137 N HA 0.172 4.910 4.740 -0.003 0.000 0.185 137 N C 0.764 176.287 175.510 0.023 0.000 1.109 137 N CA 0.331 53.384 53.050 0.004 0.000 0.903 137 N CB -0.003 38.487 38.487 0.005 0.000 0.969 137 N HN 0.183 nan 8.380 nan 0.000 0.450 138 G N 0.082 108.902 108.800 0.032 0.000 2.663 138 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.686 138 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.686 138 G C 0.214 175.117 174.900 0.005 0.000 1.288 138 G CA -0.174 44.947 45.100 0.035 0.000 0.836 138 G HN 0.163 nan 8.290 nan 0.000 0.584 139 T N -2.894 111.656 114.554 -0.007 0.000 3.130 139 T HA 0.599 4.947 4.350 -0.003 0.000 0.288 139 T C 2.180 176.956 174.700 0.125 0.000 0.936 139 T CA 1.382 63.474 62.100 -0.013 0.000 0.897 139 T CB 0.564 69.293 68.868 -0.232 0.000 1.178 139 T HN 2.085 nan 8.240 nan 0.000 0.543 140 A N 2.800 125.671 122.820 0.085 0.000 1.978 140 A HA -0.060 4.258 4.320 -0.003 0.000 0.220 140 A C 1.641 179.329 177.584 0.173 0.000 1.170 140 A CA 1.604 53.705 52.037 0.106 0.000 0.636 140 A CB -0.775 18.251 19.000 0.042 0.000 0.810 140 A HN 0.620 nan 8.150 nan 0.000 0.448 141 N N -0.271 118.524 118.700 0.158 0.000 2.321 141 N HA 0.082 4.821 4.740 -0.003 0.000 0.242 141 N C 0.961 176.564 175.510 0.155 0.000 1.141 141 N CA 0.158 53.278 53.050 0.117 0.000 0.864 141 N CB 0.163 38.687 38.487 0.061 0.000 1.100 141 N HN 0.834 nan 8.380 nan 0.000 0.510 142 W N 0.037 121.333 121.300 -0.008 0.000 2.374 142 W HA 0.013 4.671 4.660 -0.003 0.000 0.288 142 W C 0.104 176.624 176.519 0.001 0.000 1.218 142 W CA 0.450 57.792 57.345 -0.005 0.000 1.245 142 W CB -0.713 28.753 29.460 0.010 0.000 1.126 142 W HN 0.076 nan 8.180 nan 0.000 0.545 143 L N 1.287 122.200 121.223 -0.517 0.000 2.653 143 L HA 0.200 4.538 4.340 -0.003 0.000 0.231 143 L C 1.266 177.987 176.870 -0.249 0.000 1.153 143 L CA -0.003 54.513 54.840 -0.540 0.000 0.933 143 L CB -0.587 41.023 42.059 -0.749 0.000 1.175 143 L HN -0.089 nan 8.230 nan 0.000 0.473 144 Q N 2.592 122.312 119.800 -0.133 0.000 2.281 144 Q HA 0.033 4.371 4.340 -0.003 0.000 0.267 144 Q C 0.005 175.965 176.000 -0.067 0.000 1.053 144 Q CA 0.061 55.818 55.803 -0.077 0.000 0.905 144 Q CB 0.688 29.407 28.738 -0.033 0.000 1.195 144 Q HN 0.124 nan 8.270 nan 0.000 0.398 145 K N 2.633 122.993 120.400 -0.067 0.000 2.412 145 K HA 0.099 4.417 4.320 -0.003 0.000 0.281 145 K C 0.610 177.190 176.600 -0.033 0.000 1.027 145 K CA 1.113 57.368 56.287 -0.052 0.000 0.989 145 K CB 0.130 32.599 32.500 -0.051 0.000 0.935 145 K HN 0.913 nan 8.250 nan 0.000 0.475 146 G N 2.418 111.203 108.800 -0.025 0.000 2.176 146 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.253 146 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.253 146 G C 0.346 175.240 174.900 -0.009 0.000 0.979 146 G CA -0.048 45.042 45.100 -0.015 0.000 0.641 146 G HN 0.932 nan 8.290 nan 0.000 0.530 147 G N -0.085 108.709 108.800 -0.010 0.000 2.522 147 G HA2 0.677 4.635 3.960 -0.003 0.000 0.304 147 G HA3 0.677 4.635 3.960 -0.003 0.000 0.304 147 G C -0.389 174.516 174.900 0.008 0.000 1.210 147 G CA -0.236 44.865 45.100 0.001 0.000 0.960 147 G HN 0.096 nan 8.290 nan 0.000 0.497 148 P HA 0.073 nan 4.420 nan 0.000 0.223 148 P C 1.194 178.514 177.300 0.032 0.000 1.151 148 P CA 1.259 64.373 63.100 0.023 0.000 0.787 148 P CB 0.018 31.732 31.700 0.024 0.000 0.788 149 G N 0.579 109.405 108.800 0.043 0.000 2.804 149 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.230 149 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.230 149 G C -0.482 174.471 174.900 0.089 0.000 1.386 149 G CA -0.526 44.617 45.100 0.072 0.000 0.875 149 G HN 0.283 nan 8.290 nan 0.000 0.557 150 L N 0.515 121.812 121.223 0.123 0.000 2.514 150 L HA 0.050 4.388 4.340 -0.003 0.000 0.280 150 L C 1.770 178.662 176.870 0.036 0.000 1.223 150 L CA 0.130 55.011 54.840 0.069 0.000 0.864 150 L CB 0.497 42.598 42.059 0.070 0.000 1.118 150 L HN 0.605 nan 8.230 nan 0.000 0.494 151 Q N 0.656 120.464 119.800 0.013 0.000 2.408 151 Q HA 0.080 4.418 4.340 -0.003 0.000 0.205 151 Q C 0.170 176.183 176.000 0.021 0.000 0.919 151 Q CA 0.306 56.121 55.803 0.020 0.000 0.932 151 Q CB 0.308 29.057 28.738 0.019 0.000 1.058 151 Q HN 0.632 nan 8.270 nan 0.000 0.517 152 T N 2.740 117.296 114.554 0.004 0.000 2.739 152 T HA 0.257 4.605 4.350 -0.003 0.000 0.298 152 T C 0.329 175.021 174.700 -0.014 0.000 0.929 152 T CA -0.124 61.972 62.100 -0.007 0.000 1.014 152 T CB 0.575 69.418 68.868 -0.042 0.000 0.914 152 T HN 0.197 nan 8.240 nan 0.000 0.509 153 T N 0.325 114.882 114.554 0.005 0.000 2.950 153 T HA 0.852 5.200 4.350 -0.003 0.000 0.288 153 T C -0.478 174.241 174.700 0.033 0.000 1.035 153 T CA -1.097 61.018 62.100 0.026 0.000 1.028 153 T CB 1.944 70.839 68.868 0.045 0.000 1.109 153 T HN 0.599 nan 8.240 nan 0.000 0.514 154 A N 1.743 124.612 122.820 0.083 0.000 2.449 154 A HA 0.871 5.189 4.320 -0.003 0.000 0.302 154 A C -0.349 177.408 177.584 0.288 0.000 1.048 154 A CA -1.284 50.859 52.037 0.177 0.000 0.708 154 A CB 1.427 20.522 19.000 0.157 0.000 1.274 154 A HN 1.168 nan 8.150 nan 0.000 0.410 155 R N 1.114 121.777 120.500 0.272 0.000 2.771 155 R HA 0.661 4.999 4.340 -0.003 0.000 0.274 155 R C -1.072 175.143 176.300 -0.142 0.000 0.987 155 R CA -0.865 55.305 56.100 0.117 0.000 0.908 155 R CB 1.690 32.001 30.300 0.018 0.000 1.213 155 R HN 0.519 nan 8.270 nan 0.000 0.468 156 K N 1.700 121.766 120.400 -0.557 0.000 2.258 156 K HA 0.318 4.636 4.320 -0.003 0.000 0.284 156 K C -1.179 175.159 176.600 -0.437 0.000 1.051 156 K CA -0.543 55.201 56.287 -0.905 0.000 0.923 156 K CB 1.469 33.265 32.500 -1.174 0.000 1.046 156 K HN 0.405 nan 8.250 nan 0.000 0.474 157 V N 4.712 124.413 119.914 -0.355 0.000 2.380 157 V HA 0.345 4.463 4.120 -0.003 0.000 0.286 157 V C 0.705 176.702 176.094 -0.162 0.000 1.015 157 V CA 0.168 62.351 62.300 -0.195 0.000 0.834 157 V CB 0.558 32.310 31.823 -0.119 0.000 1.009 157 V HN 1.199 nan 8.190 nan 0.000 0.428 158 G N 4.774 113.484 108.800 -0.150 0.000 2.565 158 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.295 158 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.295 158 G C 0.672 175.474 174.900 -0.163 0.000 1.165 158 G CA 0.748 45.776 45.100 -0.119 0.000 0.977 158 G HN 0.750 nan 8.290 nan 0.000 0.546 159 N N 2.485 121.122 118.700 -0.105 0.000 2.380 159 N HA 0.219 4.957 4.740 -0.003 0.000 0.255 159 N C 0.074 175.584 175.510 -0.000 0.000 1.158 159 N CA 0.837 53.831 53.050 -0.094 0.000 0.878 159 N CB -0.046 38.416 38.487 -0.043 0.000 1.138 159 N HN 0.786 nan 8.380 nan 0.000 0.509 160 E N -0.982 119.181 120.200 -0.061 0.000 2.446 160 E HA 0.305 4.653 4.350 -0.003 0.000 0.276 160 E C -1.490 175.030 176.600 -0.133 0.000 0.969 160 E CA -0.993 55.434 56.400 0.045 0.000 0.800 160 E CB 0.726 30.498 29.700 0.120 0.000 1.341 160 E HN 0.001 nan 8.360 nan 0.000 0.460 161 W N 0.450 121.768 121.300 0.030 0.000 2.627 161 W HA 0.548 5.204 4.660 -0.007 0.000 0.339 161 W C -0.931 175.530 176.519 -0.096 0.000 1.058 161 W CA -0.651 56.687 57.345 -0.013 0.000 1.223 161 W CB 2.066 31.536 29.460 0.017 0.000 1.389 161 W HN 0.241 nan 8.180 nan 0.000 0.541 162 V N 5.122 125.091 119.914 0.092 0.000 2.357 162 V HA 0.303 4.422 4.120 -0.003 0.000 0.281 162 V C -0.040 176.093 176.094 0.064 0.000 1.015 162 V CA -0.956 61.305 62.300 -0.065 0.000 0.827 162 V CB 0.379 32.026 31.823 -0.293 0.000 1.018 162 V HN 0.378 nan 8.190 nan 0.000 0.432 163 I N 3.258 123.891 120.570 0.106 0.000 2.496 163 I HA 0.327 4.496 4.170 -0.003 0.000 0.285 163 I C 0.446 176.625 176.117 0.103 0.000 1.080 163 I CA 0.603 61.921 61.300 0.029 0.000 1.404 163 I CB 1.134 39.004 38.000 -0.217 0.000 1.403 163 I HN 0.505 nan 8.210 nan 0.000 0.539 164 S N 3.802 119.543 115.700 0.068 0.000 2.779 164 S HA 0.810 5.279 4.470 -0.003 0.000 0.293 164 S C 0.021 174.678 174.600 0.097 0.000 1.150 164 S CA -0.472 57.796 58.200 0.114 0.000 1.057 164 S CB 1.757 65.009 63.200 0.088 0.000 1.021 164 S HN 1.095 nan 8.310 nan 0.000 0.485 165 G N 2.753 111.645 108.800 0.153 0.000 2.320 165 G HA2 0.274 4.232 3.960 -0.003 0.000 0.274 165 G HA3 0.274 4.232 3.960 -0.003 0.000 0.274 165 G C -2.201 172.809 174.900 0.184 0.000 1.324 165 G CA -0.826 44.348 45.100 0.124 0.000 0.957 165 G HN 0.521 nan 8.290 nan 0.000 0.481 166 E N -0.040 120.237 120.200 0.127 0.000 2.266 166 E HA 0.588 4.936 4.350 -0.003 0.000 0.268 166 E C -0.840 175.810 176.600 0.084 0.000 0.879 166 E CA -1.019 55.452 56.400 0.117 0.000 0.762 166 E CB 2.225 32.008 29.700 0.137 0.000 1.199 166 E HN 0.253 nan 8.360 nan 0.000 0.422 167 K N 1.549 121.993 120.400 0.074 0.000 2.208 167 K HA 0.629 4.947 4.320 -0.003 0.000 0.247 167 K C -1.143 175.405 176.600 -0.086 0.000 0.953 167 K CA -1.045 55.246 56.287 0.008 0.000 0.837 167 K CB 1.787 34.324 32.500 0.061 0.000 1.131 167 K HN 0.323 nan 8.250 nan 0.000 0.431 168 L N 1.031 122.160 121.223 -0.157 0.000 2.482 168 L HA 0.404 4.742 4.340 -0.003 0.000 0.263 168 L C -1.013 175.736 176.870 -0.202 0.000 0.957 168 L CA 0.265 54.869 54.840 -0.394 0.000 0.836 168 L CB 1.222 42.838 42.059 -0.739 0.000 1.324 168 L HN 0.844 nan 8.230 nan 0.000 0.406 169 W N 1.433 122.683 121.300 -0.084 0.000 0.609 169 W HA -0.190 4.469 4.660 -0.000 0.000 0.221 169 W C -1.643 174.854 176.519 -0.036 0.000 0.934 169 W CA 0.229 57.543 57.345 -0.051 0.000 0.340 169 W CB -1.794 27.647 29.460 -0.032 0.000 1.930 169 W HN 0.427 nan 8.180 nan 0.000 1.091 170 P HA 0.186 nan 4.420 nan 0.000 0.265 170 P C 0.281 177.602 177.300 0.035 0.000 1.222 170 P CA 0.991 64.152 63.100 0.102 0.000 0.767 170 P CB 1.184 32.927 31.700 0.071 0.000 0.801 171 S N 3.840 119.562 115.700 0.036 0.000 2.549 171 S HA 0.025 4.493 4.470 -0.003 0.000 0.286 171 S C 1.032 175.581 174.600 -0.085 0.000 1.314 171 S CA 0.223 58.403 58.200 -0.032 0.000 1.062 171 S CB -0.478 62.734 63.200 0.020 0.000 0.865 171 S HN 0.514 nan 8.310 nan 0.000 0.498 172 N N 0.309 118.884 118.700 -0.209 0.000 2.965 172 N HA -0.202 4.537 4.740 -0.003 0.000 0.232 172 N C 1.257 176.708 175.510 -0.099 0.000 0.913 172 N CA 1.462 54.390 53.050 -0.203 0.000 0.981 172 N CB -1.994 36.425 38.487 -0.114 0.000 1.077 172 N HN 0.674 nan 8.380 nan 0.000 0.589 173 S N -0.932 114.729 115.700 -0.064 0.000 2.383 173 S HA -0.041 4.427 4.470 -0.003 0.000 0.229 173 S C 1.935 176.579 174.600 0.073 0.000 1.030 173 S CA 1.403 59.609 58.200 0.009 0.000 1.002 173 S CB -0.705 62.495 63.200 0.000 0.000 0.829 173 S HN 0.542 nan 8.310 nan 0.000 0.467 174 G N 0.706 109.542 108.800 0.059 0.000 2.920 174 G HA2 0.469 4.427 3.960 -0.003 0.000 0.208 174 G HA3 0.469 4.427 3.960 -0.003 0.000 0.208 174 G C 0.879 175.942 174.900 0.272 0.000 1.159 174 G CA 0.083 45.302 45.100 0.197 0.000 0.784 174 G HN 1.179 nan 8.290 nan 0.000 0.535 175 G N -1.013 107.874 108.800 0.144 0.000 2.804 175 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.230 175 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.230 175 G C 0.640 175.686 174.900 0.244 0.000 1.386 175 G CA -0.012 45.148 45.100 0.099 0.000 0.875 175 G HN 0.273 nan 8.290 nan 0.000 0.557 176 W N 0.005 121.463 121.300 0.263 0.000 2.468 176 W HA 0.147 4.804 4.660 -0.005 0.000 0.262 176 W C 2.078 178.650 176.519 0.089 0.000 1.241 176 W CA 1.148 58.583 57.345 0.151 0.000 1.232 176 W CB 0.120 29.567 29.460 -0.021 0.000 1.124 176 W HN 0.758 nan 8.180 nan 0.000 0.597 177 D N -4.326 116.258 120.400 0.307 0.000 2.530 177 D HA -0.078 4.560 4.640 -0.003 0.000 0.253 177 D C 0.225 176.651 176.300 0.211 0.000 1.338 177 D CA -0.507 53.589 54.000 0.161 0.000 0.806 177 D CB -0.896 40.005 40.800 0.168 0.000 1.160 177 D HN 0.079 nan 8.370 nan 0.000 0.514 178 Y N 0.409 120.815 120.300 0.177 0.000 4.729 178 Y HA -0.226 4.322 4.550 -0.004 0.000 0.239 178 Y C 0.642 176.665 175.900 0.206 0.000 1.043 178 Y CA 0.246 58.440 58.100 0.157 0.000 2.045 178 Y CB -2.471 36.050 38.460 0.103 0.000 1.599 178 Y HN 0.247 nan 8.280 nan 0.000 0.655 179 K N 0.383 120.969 120.400 0.311 0.000 2.397 179 K HA 0.483 4.801 4.320 -0.003 0.000 0.202 179 K C 1.049 177.703 176.600 0.091 0.000 1.022 179 K CA 0.576 56.977 56.287 0.189 0.000 1.141 179 K CB 0.567 33.152 32.500 0.141 0.000 0.857 179 K HN 0.445 nan 8.250 nan 0.000 0.514 180 G N 0.756 109.659 108.800 0.172 0.000 2.617 180 G HA2 0.032 3.990 3.960 -0.003 0.000 0.686 180 G HA3 0.032 3.990 3.960 -0.003 0.000 0.686 180 G C -0.665 174.308 174.900 0.120 0.000 1.214 180 G CA -0.754 44.411 45.100 0.110 0.000 0.796 180 G HN 0.207 nan 8.290 nan 0.000 0.654 181 A N 0.349 123.238 122.820 0.115 0.000 2.425 181 A HA 0.555 4.874 4.320 -0.003 0.000 0.242 181 A C 1.281 178.952 177.584 0.145 0.000 1.077 181 A CA 1.159 53.260 52.037 0.106 0.000 0.781 181 A CB 0.080 19.138 19.000 0.098 0.000 1.020 181 A HN 0.891 nan 8.150 nan 0.000 0.494 182 D N -0.775 119.733 120.400 0.181 0.000 2.149 182 D HA 0.006 4.645 4.640 -0.003 0.000 0.198 182 D C 0.177 176.655 176.300 0.296 0.000 0.990 182 D CA 1.606 55.728 54.000 0.203 0.000 0.839 182 D CB -0.050 40.823 40.800 0.122 0.000 0.948 182 D HN 0.284 nan 8.370 nan 0.000 0.460 183 L N -0.573 120.864 121.223 0.357 0.000 2.439 183 L HA 0.628 4.967 4.340 -0.003 0.000 0.270 183 L C -1.768 175.175 176.870 0.122 0.000 0.972 183 L CA -0.879 54.117 54.840 0.261 0.000 0.836 183 L CB 1.762 44.008 42.059 0.312 0.000 1.255 183 L HN -0.127 nan 8.230 nan 0.000 0.404 184 A N 4.222 127.087 122.820 0.075 0.000 2.319 184 A HA 0.658 4.976 4.320 -0.003 0.000 0.310 184 A C -0.753 176.816 177.584 -0.025 0.000 1.152 184 A CA -0.460 51.599 52.037 0.036 0.000 0.783 184 A CB 0.817 19.871 19.000 0.090 0.000 1.184 184 A HN 0.763 nan 8.150 nan 0.000 0.474 185 C N 3.155 122.416 119.300 -0.064 0.000 2.256 185 C HA 0.461 4.919 4.460 -0.003 0.000 0.333 185 C C 0.461 175.412 174.990 -0.065 0.000 1.183 185 C CA -0.585 58.373 59.018 -0.101 0.000 1.692 185 C CB -0.826 26.837 27.740 -0.127 0.000 2.274 185 C HN 0.554 nan 8.230 nan 0.000 0.509 186 V N 5.410 125.271 119.914 -0.088 0.000 2.348 186 V HA 0.225 4.343 4.120 -0.003 0.000 0.270 186 V C 0.212 176.235 176.094 -0.118 0.000 1.037 186 V CA -0.247 61.992 62.300 -0.102 0.000 0.872 186 V CB 0.961 32.663 31.823 -0.202 0.000 1.002 186 V HN 0.671 nan 8.190 nan 0.000 0.464 187 V N 4.748 124.624 119.914 -0.064 0.000 2.432 187 V HA 0.329 4.447 4.120 -0.003 0.000 0.271 187 V C 0.207 176.265 176.094 -0.060 0.000 1.046 187 V CA -0.158 62.128 62.300 -0.025 0.000 0.945 187 V CB 0.715 32.591 31.823 0.088 0.000 0.992 187 V HN 1.010 nan 8.190 nan 0.000 0.471 188 C N 4.645 123.917 119.300 -0.046 0.000 2.707 188 C HA 0.653 5.111 4.460 -0.003 0.000 0.313 188 C C 0.207 175.215 174.990 0.029 0.000 1.209 188 C CA -1.185 57.809 59.018 -0.040 0.000 1.635 188 C CB 1.706 29.393 27.740 -0.088 0.000 2.206 188 C HN 0.953 nan 8.230 nan 0.000 0.485 189 R N 1.138 121.667 120.500 0.049 0.000 2.221 189 R HA 0.549 4.888 4.340 -0.003 0.000 0.327 189 R C -0.935 175.401 176.300 0.060 0.000 1.033 189 R CA -0.204 55.937 56.100 0.068 0.000 0.887 189 R CB 0.628 30.974 30.300 0.077 0.000 1.057 189 R HN 0.659 nan 8.270 nan 0.000 0.455 190 V N 3.899 123.855 119.914 0.070 0.000 2.529 190 V HA 0.086 4.204 4.120 -0.003 0.000 0.292 190 V C 0.152 176.304 176.094 0.097 0.000 1.028 190 V CA 0.611 62.982 62.300 0.119 0.000 1.074 190 V CB 1.022 32.939 31.823 0.157 0.000 0.958 190 V HN 0.798 nan 8.190 nan 0.000 0.481 191 S N 2.856 118.617 115.700 0.101 0.000 2.649 191 S HA 0.311 4.780 4.470 -0.003 0.000 0.274 191 S C 0.375 175.011 174.600 0.060 0.000 1.176 191 S CA -0.720 57.520 58.200 0.067 0.000 0.988 191 S CB 1.567 64.799 63.200 0.052 0.000 1.071 191 S HN 0.776 nan 8.310 nan 0.000 0.478 192 D N 2.232 122.657 120.400 0.041 0.000 2.144 192 D HA 0.024 4.662 4.640 -0.003 0.000 0.200 192 D C 0.120 176.430 176.300 0.016 0.000 0.978 192 D CA 1.288 55.300 54.000 0.020 0.000 0.833 192 D CB 0.186 40.991 40.800 0.008 0.000 0.961 192 D HN 0.631 nan 8.370 nan 0.000 0.470 193 D N -0.892 119.521 120.400 0.020 0.000 2.420 193 D HA 0.143 4.781 4.640 -0.003 0.000 0.255 193 D C -1.950 174.365 176.300 0.025 0.000 1.185 193 D CA -1.944 52.068 54.000 0.019 0.000 0.904 193 D CB 1.700 42.508 40.800 0.014 0.000 1.102 193 D HN -0.151 nan 8.370 nan 0.000 0.534 194 P HA -0.126 nan 4.420 nan 0.000 0.223 194 P C 0.780 178.096 177.300 0.028 0.000 1.144 194 P CA 0.671 63.791 63.100 0.032 0.000 0.783 194 P CB 0.125 31.848 31.700 0.038 0.000 0.771 195 S N -2.242 113.472 115.700 0.024 0.000 2.593 195 S HA 0.126 4.594 4.470 -0.003 0.000 0.217 195 S C 0.770 175.381 174.600 0.018 0.000 0.966 195 S CA -0.134 58.078 58.200 0.021 0.000 0.914 195 S CB -0.314 62.898 63.200 0.019 0.000 0.776 195 S HN 0.121 nan 8.310 nan 0.000 0.523 196 K N 2.637 123.047 120.400 0.018 0.000 2.164 196 K HA 0.471 4.789 4.320 -0.003 0.000 0.258 196 K C -2.755 173.855 176.600 0.016 0.000 0.951 196 K CA -2.304 53.992 56.287 0.015 0.000 0.844 196 K CB 1.046 33.554 32.500 0.013 0.000 1.099 196 K HN 0.111 nan 8.250 nan 0.000 0.435 197 P HA -0.062 nan 4.420 nan 0.000 0.270 197 P C -0.790 176.518 177.300 0.014 0.000 1.223 197 P CA -0.267 62.842 63.100 0.014 0.000 0.785 197 P CB 0.568 32.275 31.700 0.011 0.000 0.923 198 Q N 1.117 120.926 119.800 0.015 0.000 2.286 198 Q HA -0.043 4.295 4.340 -0.003 0.000 0.290 198 Q C 0.093 176.097 176.000 0.006 0.000 1.049 198 Q CA -0.053 55.758 55.803 0.013 0.000 0.923 198 Q CB 0.148 28.893 28.738 0.012 0.000 1.183 198 Q HN 0.333 nan 8.270 nan 0.000 0.383 199 D N 5.748 126.151 120.400 0.005 0.000 2.451 199 D HA -0.017 4.621 4.640 -0.003 0.000 0.254 199 D C -1.670 174.628 176.300 -0.004 0.000 1.204 199 D CA -1.487 52.514 54.000 0.001 0.000 0.896 199 D CB 1.113 41.914 40.800 0.002 0.000 1.136 199 D HN 0.424 nan 8.370 nan 0.000 0.499 200 P HA -0.023 nan 4.420 nan 0.000 0.242 200 P C 0.245 177.538 177.300 -0.012 0.000 1.197 200 P CA 0.395 63.489 63.100 -0.009 0.000 0.765 200 P CB 0.432 32.128 31.700 -0.007 0.000 0.936 201 N N -0.257 118.437 118.700 -0.011 0.000 2.220 201 N HA 0.052 4.790 4.740 -0.003 0.000 0.195 201 N C 0.484 175.985 175.510 -0.014 0.000 1.123 201 N CA 0.206 53.249 53.050 -0.012 0.000 0.874 201 N CB 1.160 39.642 38.487 -0.008 0.000 0.995 201 N HN 0.147 nan 8.380 nan 0.000 0.498 202 V N -0.048 119.857 119.914 -0.015 0.000 2.427 202 V HA 0.374 4.492 4.120 -0.003 0.000 0.286 202 V C -0.289 175.786 176.094 -0.031 0.000 1.034 202 V CA -1.032 61.257 62.300 -0.018 0.000 0.893 202 V CB 1.635 33.452 31.823 -0.010 0.000 0.982 202 V HN -0.122 nan 8.190 nan 0.000 0.452 203 D N 6.187 126.564 120.400 -0.039 0.000 2.412 203 D HA 0.249 4.887 4.640 -0.003 0.000 0.257 203 D C -1.550 174.706 176.300 -0.074 0.000 1.217 203 D CA -1.508 52.457 54.000 -0.059 0.000 0.897 203 D CB 1.683 42.447 40.800 -0.060 0.000 1.132 203 D HN 0.439 nan 8.370 nan 0.000 0.493 204 P HA -0.161 nan 4.420 nan 0.000 0.217 204 P C 0.911 178.120 177.300 -0.152 0.000 1.148 204 P CA 1.607 64.638 63.100 -0.115 0.000 0.828 204 P CB 0.108 31.715 31.700 -0.155 0.000 0.783 205 A N -0.424 122.282 122.820 -0.190 0.000 2.019 205 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 205 A C 2.155 179.679 177.584 -0.100 0.000 1.164 205 A CA 2.192 54.112 52.037 -0.194 0.000 0.644 205 A CB -1.904 16.980 19.000 -0.193 0.000 0.805 205 A HN 0.355 nan 8.150 nan 0.000 0.449 206 T N -3.461 111.051 114.554 -0.070 0.000 3.072 206 T HA -0.034 4.314 4.350 -0.003 0.000 0.266 206 T C 1.181 175.872 174.700 -0.015 0.000 1.127 206 T CA 1.217 63.295 62.100 -0.036 0.000 1.107 206 T CB -0.077 68.775 68.868 -0.026 0.000 0.910 206 T HN 0.373 nan 8.240 nan 0.000 0.513 207 Q N 0.230 120.021 119.800 -0.015 0.000 2.179 207 Q HA 0.370 4.708 4.340 -0.003 0.000 0.213 207 Q C -0.158 175.857 176.000 0.024 0.000 0.833 207 Q CA -0.217 55.594 55.803 0.014 0.000 0.990 207 Q CB 0.537 29.286 28.738 0.019 0.000 1.132 207 Q HN 0.487 nan 8.270 nan 0.000 0.493 208 I N 1.352 121.933 120.570 0.019 0.000 2.441 208 I HA 0.411 4.580 4.170 -0.003 0.000 0.287 208 I C 0.269 176.388 176.117 0.003 0.000 1.049 208 I CA -0.602 60.736 61.300 0.062 0.000 1.381 208 I CB 0.694 38.773 38.000 0.131 0.000 1.409 208 I HN -0.106 nan 8.210 nan 0.000 0.523 209 A N 6.561 129.360 122.820 -0.035 0.000 2.413 209 A HA 0.823 5.142 4.320 -0.003 0.000 0.307 209 A C -1.012 176.479 177.584 -0.154 0.000 1.087 209 A CA -0.518 51.423 52.037 -0.160 0.000 0.750 209 A CB 1.813 20.624 19.000 -0.315 0.000 1.296 209 A HN 0.380 nan 8.150 nan 0.000 0.423 210 V N 2.226 122.015 119.914 -0.207 0.000 2.483 210 V HA 0.443 4.562 4.120 -0.003 0.000 0.297 210 V C -0.692 175.240 176.094 -0.269 0.000 1.027 210 V CA -0.168 62.019 62.300 -0.188 0.000 0.855 210 V CB 1.139 32.881 31.823 -0.136 0.000 0.995 210 V HN 0.728 nan 8.190 nan 0.000 0.424 211 L N 5.361 126.432 121.223 -0.254 0.000 2.313 211 L HA 0.534 4.872 4.340 -0.003 0.000 0.283 211 L C -0.767 175.992 176.870 -0.185 0.000 1.013 211 L CA -0.758 53.932 54.840 -0.251 0.000 0.816 211 L CB 1.771 43.691 42.059 -0.231 0.000 1.236 211 L HN 0.378 nan 8.230 nan 0.000 0.419 212 L N 4.472 125.565 121.223 -0.218 0.000 2.367 212 L HA 0.330 4.669 4.340 -0.003 0.000 0.275 212 L C -0.098 176.743 176.870 -0.047 0.000 1.129 212 L CA 0.229 54.930 54.840 -0.232 0.000 0.839 212 L CB 1.231 42.949 42.059 -0.568 0.000 1.133 212 L HN 0.226 nan 8.230 nan 0.000 0.453 213 V N 2.651 122.584 119.914 0.031 0.000 2.443 213 V HA 0.554 4.673 4.120 -0.003 0.000 0.293 213 V C 0.250 176.444 176.094 0.166 0.000 1.021 213 V CA -0.608 61.791 62.300 0.165 0.000 0.848 213 V CB 1.857 33.799 31.823 0.198 0.000 0.998 213 V HN 0.939 nan 8.190 nan 0.000 0.424 214 T N 1.948 116.627 114.554 0.207 0.000 2.922 214 T HA 0.461 4.810 4.350 -0.003 0.000 0.281 214 T C 1.062 175.841 174.700 0.132 0.000 1.005 214 T CA -0.642 61.574 62.100 0.193 0.000 0.982 214 T CB 1.458 70.475 68.868 0.250 0.000 1.158 214 T HN 0.430 nan 8.240 nan 0.000 0.566 215 R N -0.064 120.501 120.500 0.107 0.000 2.152 215 R HA -0.035 4.303 4.340 -0.003 0.000 0.232 215 R C 2.424 178.762 176.300 0.063 0.000 1.117 215 R CA 1.458 57.596 56.100 0.063 0.000 0.981 215 R CB -0.224 30.119 30.300 0.073 0.000 0.870 215 R HN 0.845 nan 8.270 nan 0.000 0.451 216 E N 0.219 120.469 120.200 0.083 0.000 2.047 216 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 216 E C 1.316 177.960 176.600 0.072 0.000 0.987 216 E CA 1.667 58.108 56.400 0.069 0.000 0.799 216 E CB 0.141 29.882 29.700 0.069 0.000 0.752 216 E HN 0.206 nan 8.360 nan 0.000 0.449 217 T N 1.329 115.953 114.554 0.116 0.000 2.699 217 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 217 T C 1.892 176.647 174.700 0.090 0.000 1.036 217 T CA 1.664 63.837 62.100 0.121 0.000 1.147 217 T CB -0.265 68.758 68.868 0.259 0.000 0.862 217 T HN 0.199 nan 8.240 nan 0.000 0.446 218 I N 1.359 122.039 120.570 0.183 0.000 2.233 218 I HA -0.070 4.098 4.170 -0.003 0.000 0.243 218 I C 2.987 179.143 176.117 0.064 0.000 1.093 218 I CA 0.959 62.360 61.300 0.169 0.000 1.380 218 I CB -0.547 37.362 38.000 -0.152 0.000 1.067 218 I HN 0.183 nan 8.210 nan 0.000 0.413 219 A N 1.020 123.863 122.820 0.037 0.000 1.986 219 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 219 A C 1.799 179.389 177.584 0.009 0.000 1.171 219 A CA 1.895 53.949 52.037 0.029 0.000 0.640 219 A CB -0.649 18.370 19.000 0.031 0.000 0.811 219 A HN 0.451 nan 8.150 nan 0.000 0.451 220 N N 0.515 119.207 118.700 -0.014 0.000 2.383 220 N HA 0.036 4.774 4.740 -0.003 0.000 0.192 220 N C -0.263 175.189 175.510 -0.096 0.000 1.141 220 N CA 0.162 53.184 53.050 -0.045 0.000 0.851 220 N CB -0.112 38.351 38.487 -0.040 0.000 0.976 220 N HN 0.504 nan 8.380 nan 0.000 0.465 221 N N 0.703 119.344 118.700 -0.098 0.000 2.404 221 N HA 0.204 4.942 4.740 -0.003 0.000 0.297 221 N C -0.221 175.288 175.510 -0.002 0.000 1.163 221 N CA -0.500 52.482 53.050 -0.114 0.000 0.864 221 N CB 1.769 40.107 38.487 -0.248 0.000 1.247 221 N HN -0.151 nan 8.380 nan 0.000 0.510 222 K N 1.108 121.515 120.400 0.012 0.000 2.527 222 K HA -0.074 4.244 4.320 -0.003 0.000 0.278 222 K C 1.307 177.969 176.600 0.103 0.000 0.981 222 K CA 0.194 56.511 56.287 0.049 0.000 1.009 222 K CB 0.763 33.292 32.500 0.048 0.000 0.895 222 K HN 0.360 nan 8.250 nan 0.000 0.493 223 K N 2.380 122.832 120.400 0.088 0.000 2.209 223 K HA -0.178 4.140 4.320 -0.003 0.000 0.204 223 K C 0.635 177.309 176.600 0.123 0.000 1.048 223 K CA 1.830 58.182 56.287 0.109 0.000 0.940 223 K CB 0.083 32.630 32.500 0.078 0.000 0.729 223 K HN 0.761 nan 8.250 nan 0.000 0.451 224 D N -1.156 119.305 120.400 0.101 0.000 2.339 224 D HA -0.002 4.636 4.640 -0.003 0.000 0.217 224 D C 1.228 177.598 176.300 0.115 0.000 1.050 224 D CA 0.270 54.318 54.000 0.080 0.000 0.856 224 D CB 0.260 41.090 40.800 0.051 0.000 0.922 224 D HN 0.083 nan 8.370 nan 0.000 0.518 225 A N -0.235 122.709 122.820 0.206 0.000 2.119 225 A HA -0.003 4.315 4.320 -0.003 0.000 0.216 225 A C 0.289 178.117 177.584 0.407 0.000 1.152 225 A CA 0.280 52.513 52.037 0.328 0.000 0.708 225 A CB -0.391 18.845 19.000 0.393 0.000 0.805 225 A HN 0.350 nan 8.150 nan 0.000 0.460 226 Y N 0.575 120.949 120.300 0.125 0.000 2.402 226 Y HA 0.490 5.034 4.550 -0.011 0.000 0.325 226 Y C -0.771 175.023 175.900 -0.177 0.000 1.009 226 Y CA -0.679 57.333 58.100 -0.147 0.000 1.278 226 Y CB 0.740 39.170 38.460 -0.051 0.000 1.105 226 Y HN 0.237 nan 8.280 nan 0.000 0.476 227 Q N 6.220 125.735 119.800 -0.476 0.000 2.331 227 Q HA 0.460 4.798 4.340 -0.003 0.000 0.267 227 Q C -1.018 174.622 176.000 -0.600 0.000 1.006 227 Q CA -1.101 54.463 55.803 -0.399 0.000 0.818 227 Q CB 2.331 30.911 28.738 -0.265 0.000 1.276 227 Q HN 0.538 nan 8.270 nan 0.000 0.450 228 I N 4.298 124.544 120.570 -0.541 0.000 2.363 228 I HA 0.016 4.184 4.170 -0.003 0.000 0.292 228 I C 0.882 176.736 176.117 -0.438 0.000 1.075 228 I CA 0.355 61.287 61.300 -0.614 0.000 1.333 228 I CB 0.257 37.706 38.000 -0.918 0.000 1.415 228 I HN 0.737 nan 8.210 nan 0.000 0.502 229 L N 5.400 126.352 121.223 -0.452 0.000 2.446 229 L HA 0.328 4.666 4.340 -0.003 0.000 0.219 229 L C 1.086 177.814 176.870 -0.237 0.000 1.116 229 L CA 0.187 54.799 54.840 -0.380 0.000 0.844 229 L CB -0.041 41.648 42.059 -0.617 0.000 0.970 229 L HN 0.792 nan 8.230 nan 0.000 0.457 230 G N -0.368 108.308 108.800 -0.206 0.000 2.451 230 G HA2 0.414 4.372 3.960 -0.003 0.000 0.292 230 G HA3 0.414 4.372 3.960 -0.003 0.000 0.292 230 G C -1.915 172.922 174.900 -0.104 0.000 1.427 230 G CA -0.387 44.652 45.100 -0.102 0.000 0.792 230 G HN -0.142 nan 8.290 nan 0.000 0.498 231 E N 0.498 120.672 120.200 -0.043 0.000 2.343 231 E HA 0.590 4.938 4.350 -0.003 0.000 0.260 231 E C -2.554 174.023 176.600 -0.040 0.000 0.908 231 E CA -1.426 54.959 56.400 -0.024 0.000 0.814 231 E CB 1.766 31.527 29.700 0.101 0.000 1.302 231 E HN 0.305 nan 8.360 nan 0.000 0.408 232 P HA 0.046 nan 4.420 nan 0.000 0.266 232 P C -0.804 176.503 177.300 0.012 0.000 1.195 232 P CA 0.055 63.106 63.100 -0.081 0.000 0.768 232 P CB 0.555 32.152 31.700 -0.171 0.000 0.838 233 E N 2.860 123.077 120.200 0.029 0.000 2.089 233 E HA 0.223 4.571 4.350 -0.003 0.000 0.284 233 E C -0.073 176.570 176.600 0.073 0.000 1.023 233 E CA -0.212 56.217 56.400 0.048 0.000 0.819 233 E CB 0.523 30.246 29.700 0.038 0.000 1.076 233 E HN 0.385 nan 8.360 nan 0.000 0.396 234 L N 1.217 122.491 121.223 0.085 0.000 2.379 234 L HA 0.337 4.675 4.340 -0.003 0.000 0.269 234 L C 1.599 178.502 176.870 0.055 0.000 1.084 234 L CA -0.582 54.318 54.840 0.100 0.000 0.802 234 L CB 1.053 43.188 42.059 0.126 0.000 1.175 234 L HN 0.510 nan 8.230 nan 0.000 0.448 235 A N 2.102 124.947 122.820 0.041 0.000 1.908 235 A HA 0.114 4.432 4.320 -0.003 0.000 0.218 235 A C 0.989 178.561 177.584 -0.021 0.000 1.181 235 A CA 1.694 53.734 52.037 0.006 0.000 0.627 235 A CB -0.487 18.509 19.000 -0.007 0.000 0.818 235 A HN 0.859 nan 8.150 nan 0.000 0.445 236 G N -4.739 104.049 108.800 -0.020 0.000 2.798 236 G HA2 0.475 4.434 3.960 -0.003 0.000 0.286 236 G HA3 0.475 4.434 3.960 -0.003 0.000 0.286 236 G C -0.517 174.373 174.900 -0.018 0.000 1.389 236 G CA -0.102 44.942 45.100 -0.094 0.000 0.894 236 G HN 0.440 nan 8.290 nan 0.000 0.488 237 H N -0.725 118.305 119.070 -0.066 0.000 2.677 237 H HA -0.171 4.383 4.556 -0.003 0.000 0.321 237 H C 1.581 176.884 175.328 -0.043 0.000 1.171 237 H CA 1.054 57.078 56.048 -0.041 0.000 1.139 237 H CB -1.346 28.412 29.762 -0.006 0.000 1.515 237 H HN 0.680 nan 8.280 nan 0.000 0.423 238 I N -2.135 118.413 120.570 -0.037 0.000 3.291 238 I HA -0.068 4.100 4.170 -0.003 0.000 0.279 238 I C 2.023 178.116 176.117 -0.040 0.000 1.294 238 I CA 1.438 62.725 61.300 -0.020 0.000 1.428 238 I CB -0.011 37.976 38.000 -0.021 0.000 1.070 238 I HN 0.233 nan 8.210 nan 0.000 0.478 239 T N -2.601 111.885 114.554 -0.113 0.000 3.086 239 T HA 0.103 4.452 4.350 -0.003 0.000 0.250 239 T C 0.837 175.636 174.700 0.165 0.000 1.074 239 T CA -0.050 62.010 62.100 -0.066 0.000 0.988 239 T CB -0.442 68.216 68.868 -0.350 0.000 0.988 239 T HN 0.299 nan 8.240 nan 0.000 0.530 240 T N 1.715 116.335 114.554 0.110 0.000 2.913 240 T HA 0.499 4.847 4.350 -0.003 0.000 0.287 240 T C -0.490 174.111 174.700 -0.165 0.000 1.008 240 T CA -0.414 61.714 62.100 0.048 0.000 1.067 240 T CB 1.160 70.071 68.868 0.072 0.000 0.996 240 T HN 0.323 nan 8.240 nan 0.000 0.513 241 S N 1.649 116.969 115.700 -0.633 0.000 2.478 241 S HA 0.689 5.157 4.470 -0.003 0.000 0.312 241 S C -0.152 174.231 174.600 -0.361 0.000 1.094 241 S CA -0.467 57.380 58.200 -0.589 0.000 1.081 241 S CB 0.702 63.264 63.200 -1.063 0.000 1.007 241 S HN 0.964 nan 8.310 nan 0.000 0.475 242 G N 5.590 114.299 108.800 -0.152 0.000 3.881 242 G HA2 0.450 4.408 3.960 -0.003 0.000 0.319 242 G HA3 0.450 4.408 3.960 -0.003 0.000 0.319 242 G C -3.062 171.769 174.900 -0.115 0.000 1.472 242 G CA -1.111 43.944 45.100 -0.075 0.000 0.851 242 G HN 0.556 nan 8.290 nan 0.000 0.495 243 P HA 0.068 nan 4.420 nan 0.000 0.274 243 P C -0.549 176.613 177.300 -0.229 0.000 1.256 243 P CA -0.234 62.736 63.100 -0.217 0.000 0.795 243 P CB 1.000 32.496 31.700 -0.340 0.000 1.038 244 H N -0.234 118.618 119.070 -0.364 0.000 2.800 244 H HA 0.255 4.811 4.556 0.000 0.000 0.291 244 H C -0.585 174.502 175.328 -0.401 0.000 1.076 244 H CA -0.262 55.570 56.048 -0.360 0.000 1.452 244 H CB 0.108 29.677 29.762 -0.322 0.000 1.461 244 H HN 0.214 nan 8.280 nan 0.000 0.488 245 T N 6.533 120.965 114.554 -0.204 0.000 2.807 245 T HA 0.242 4.590 4.350 -0.003 0.000 0.279 245 T C -0.269 174.152 174.700 -0.465 0.000 0.993 245 T CA -0.761 61.024 62.100 -0.525 0.000 0.970 245 T CB 1.258 69.729 68.868 -0.661 0.000 0.950 245 T HN 0.586 nan 8.240 nan 0.000 0.441 246 R N 2.711 122.862 120.500 -0.582 0.000 2.387 246 R HA 0.497 4.835 4.340 -0.003 0.000 0.314 246 R C -1.400 174.634 176.300 -0.443 0.000 0.958 246 R CA -0.623 55.251 56.100 -0.377 0.000 0.846 246 R CB 0.551 30.678 30.300 -0.287 0.000 1.147 246 R HN 0.469 nan 8.270 nan 0.000 0.447 247 F N 2.242 122.120 119.950 -0.120 0.000 2.405 247 F HA 0.303 4.825 4.527 -0.008 0.000 0.355 247 F C 0.172 176.005 175.800 0.054 0.000 1.121 247 F CA -0.233 57.752 58.000 -0.026 0.000 1.112 247 F CB 2.235 41.220 39.000 -0.024 0.000 1.126 247 F HN 0.318 nan 8.300 nan 0.000 0.481 248 T N 3.321 118.044 114.554 0.282 0.000 2.864 248 T HA 0.220 4.569 4.350 -0.003 0.000 0.299 248 T C -0.567 174.297 174.700 0.273 0.000 1.011 248 T CA -0.883 61.347 62.100 0.215 0.000 0.975 248 T CB 1.003 69.944 68.868 0.122 0.000 0.962 248 T HN 0.504 nan 8.240 nan 0.000 0.448 249 E N 1.245 121.590 120.200 0.241 0.000 2.183 249 E HA -0.216 4.133 4.350 -0.003 0.000 0.196 249 E C -0.657 176.161 176.600 0.364 0.000 1.364 249 E CA 0.383 56.924 56.400 0.235 0.000 0.700 249 E CB -1.098 28.733 29.700 0.217 0.000 1.106 249 E HN 0.722 nan 8.360 nan 0.000 0.347 250 F N 1.822 121.914 119.950 0.236 0.000 2.421 250 F HA 0.150 4.679 4.527 0.002 0.000 0.358 250 F C 0.963 176.888 175.800 0.208 0.000 1.115 250 F CA -0.432 57.754 58.000 0.310 0.000 1.160 250 F CB 0.530 39.817 39.000 0.477 0.000 1.123 250 F HN 0.026 nan 8.300 nan 0.000 0.508 251 H N 5.822 124.734 119.070 -0.264 0.000 2.562 251 H HA 0.438 5.005 4.556 0.018 0.000 0.314 251 H C -0.731 174.502 175.328 -0.159 0.000 1.079 251 H CA -0.587 55.384 56.048 -0.128 0.000 1.349 251 H CB 1.522 31.216 29.762 -0.113 0.000 1.432 251 H HN 0.325 nan 8.280 nan 0.000 0.479 252 V N 6.347 126.341 119.914 0.134 0.000 2.588 252 V HA 0.200 4.318 4.120 -0.003 0.000 0.304 252 V C -2.104 174.129 176.094 0.230 0.000 1.042 252 V CA -2.007 60.404 62.300 0.185 0.000 0.877 252 V CB 2.079 34.046 31.823 0.240 0.000 0.996 252 V HN 0.684 nan 8.190 nan 0.000 0.425 253 P HA 0.027 nan 4.420 nan 0.000 0.268 253 P C 0.413 177.893 177.300 0.300 0.000 1.204 253 P CA 0.257 63.489 63.100 0.221 0.000 0.768 253 P CB 0.687 32.489 31.700 0.171 0.000 0.842 254 H N 3.271 122.503 119.070 0.271 0.000 2.457 254 H HA -0.178 4.376 4.556 -0.005 0.000 0.297 254 H C 1.663 177.122 175.328 0.219 0.000 1.092 254 H CA 2.181 58.440 56.048 0.351 0.000 1.309 254 H CB 0.017 29.943 29.762 0.274 0.000 1.382 254 H HN 0.533 nan 8.280 nan 0.000 0.535 255 E N -0.758 119.541 120.200 0.165 0.000 2.515 255 E HA -0.130 4.218 4.350 -0.003 0.000 0.201 255 E C 0.949 177.607 176.600 0.097 0.000 1.071 255 E CA 0.780 57.244 56.400 0.107 0.000 0.880 255 E CB -0.152 29.638 29.700 0.150 0.000 0.828 255 E HN 0.623 nan 8.360 nan 0.000 0.540 256 N N 0.314 119.048 118.700 0.057 0.000 2.205 256 N HA 0.074 4.813 4.740 -0.003 0.000 0.201 256 N C -0.354 175.056 175.510 -0.166 0.000 1.128 256 N CA -0.365 52.688 53.050 0.006 0.000 0.867 256 N CB 0.447 38.979 38.487 0.075 0.000 0.996 256 N HN 0.111 nan 8.380 nan 0.000 0.503 257 L N 2.003 123.081 121.223 -0.241 0.000 2.410 257 L HA 0.046 4.384 4.340 -0.003 0.000 0.273 257 L C 1.084 177.795 176.870 -0.266 0.000 1.144 257 L CA 0.265 54.885 54.840 -0.367 0.000 0.863 257 L CB 0.884 42.635 42.059 -0.514 0.000 1.140 257 L HN 0.017 nan 8.230 nan 0.000 0.463 258 L N 5.859 126.928 121.223 -0.256 0.000 2.156 258 L HA 0.099 4.437 4.340 -0.003 0.000 0.208 258 L C 0.587 177.370 176.870 -0.144 0.000 1.095 258 L CA 1.319 56.041 54.840 -0.195 0.000 0.770 258 L CB -0.021 41.920 42.059 -0.196 0.000 0.914 258 L HN 0.921 nan 8.230 nan 0.000 0.439 259 C N -5.750 113.458 119.300 -0.152 0.000 3.249 259 C HA 0.415 4.874 4.460 -0.003 0.000 0.350 259 C C 0.242 175.177 174.990 -0.092 0.000 1.431 259 C CA -0.970 57.989 59.018 -0.099 0.000 1.209 259 C CB 0.351 28.043 27.740 -0.080 0.000 1.546 259 C HN 0.063 nan 8.230 nan 0.000 0.450 260 T N 3.558 118.092 114.554 -0.034 0.000 2.908 260 T HA 0.357 4.706 4.350 -0.003 0.000 0.301 260 T C -2.349 172.333 174.700 -0.029 0.000 1.019 260 T CA 0.682 62.785 62.100 0.004 0.000 1.152 260 T CB -0.077 68.812 68.868 0.035 0.000 0.966 260 T HN 0.700 nan 8.240 nan 0.000 0.540 261 P HA 0.409 nan 4.420 nan 0.000 0.266 261 P C 0.539 177.835 177.300 -0.006 0.000 1.195 261 P CA 0.442 63.517 63.100 -0.041 0.000 0.768 261 P CB 0.487 32.181 31.700 -0.009 0.000 0.838 262 G N 0.597 109.387 108.800 -0.016 0.000 2.291 262 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.249 262 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.249 262 G C 0.264 175.147 174.900 -0.028 0.000 1.340 262 G CA -0.587 44.504 45.100 -0.015 0.000 1.017 262 G HN 0.372 nan 8.290 nan 0.000 0.470 263 L N 0.356 121.558 121.223 -0.034 0.000 2.201 263 L HA 0.057 4.396 4.340 -0.003 0.000 0.212 263 L C 2.874 179.713 176.870 -0.051 0.000 1.105 263 L CA 1.455 56.268 54.840 -0.046 0.000 0.775 263 L CB -0.361 41.671 42.059 -0.045 0.000 0.913 263 L HN 0.493 nan 8.230 nan 0.000 0.440 264 K N 0.293 120.663 120.400 -0.050 0.000 2.097 264 K HA -0.083 4.235 4.320 -0.003 0.000 0.205 264 K C 2.302 178.865 176.600 -0.062 0.000 1.050 264 K CA 1.192 57.440 56.287 -0.064 0.000 0.938 264 K CB -0.136 32.330 32.500 -0.057 0.000 0.718 264 K HN 0.280 nan 8.250 nan 0.000 0.442 265 A N 1.154 123.947 122.820 -0.046 0.000 1.873 265 A HA -0.190 4.128 4.320 -0.003 0.000 0.215 265 A C 2.169 179.763 177.584 0.017 0.000 1.186 265 A CA 1.144 53.160 52.037 -0.034 0.000 0.616 265 A CB -0.430 18.545 19.000 -0.041 0.000 0.823 265 A HN 0.189 nan 8.150 nan 0.000 0.442 266 Q N -0.013 119.806 119.800 0.032 0.000 2.096 266 Q HA -0.163 4.175 4.340 -0.003 0.000 0.204 266 Q C 2.131 178.165 176.000 0.057 0.000 0.982 266 Q CA 2.103 57.958 55.803 0.087 0.000 0.850 266 Q CB -0.876 27.851 28.738 -0.019 0.000 0.901 266 Q HN 0.574 nan 8.270 nan 0.000 0.422 267 G N 0.977 109.758 108.800 -0.032 0.000 2.440 267 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 267 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 267 G C 1.626 176.448 174.900 -0.130 0.000 1.154 267 G CA 0.821 45.854 45.100 -0.113 0.000 0.767 267 G HN 0.357 nan 8.290 nan 0.000 0.552 268 L N 0.123 121.292 121.223 -0.091 0.000 2.046 268 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 268 L C 3.018 179.864 176.870 -0.040 0.000 1.077 268 L CA 0.514 55.297 54.840 -0.094 0.000 0.747 268 L CB -0.457 41.549 42.059 -0.088 0.000 0.896 268 L HN 0.105 nan 8.230 nan 0.000 0.432 269 V N -0.168 119.770 119.914 0.040 0.000 2.343 269 V HA -0.299 3.819 4.120 -0.003 0.000 0.247 269 V C 2.471 178.698 176.094 0.221 0.000 1.051 269 V CA 2.017 64.394 62.300 0.128 0.000 1.036 269 V CB -0.489 31.450 31.823 0.193 0.000 0.654 269 V HN 0.513 nan 8.190 nan 0.000 0.451 270 E N 0.062 120.379 120.200 0.194 0.000 2.077 270 E HA -0.219 4.130 4.350 -0.003 0.000 0.193 270 E C 2.214 178.980 176.600 0.277 0.000 0.989 270 E CA 1.899 58.449 56.400 0.250 0.000 0.800 270 E CB -0.099 29.733 29.700 0.221 0.000 0.746 270 E HN 0.630 nan 8.360 nan 0.000 0.452 271 T N 0.724 115.324 114.554 0.077 0.000 2.777 271 T HA -0.091 4.257 4.350 -0.003 0.000 0.266 271 T C 1.871 176.624 174.700 0.089 0.000 1.040 271 T CA 1.185 63.301 62.100 0.026 0.000 1.141 271 T CB -0.292 68.368 68.868 -0.346 0.000 0.868 271 T HN 0.328 nan 8.240 nan 0.000 0.444 272 A N 1.099 123.914 122.820 -0.009 0.000 1.865 272 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 272 A C 1.972 179.467 177.584 -0.149 0.000 1.191 272 A CA 1.455 53.416 52.037 -0.125 0.000 0.623 272 A CB -1.126 17.727 19.000 -0.245 0.000 0.826 272 A HN 0.503 nan 8.150 nan 0.000 0.444 273 F N -0.149 119.775 119.950 -0.044 0.000 2.365 273 F HA 0.009 4.533 4.527 -0.004 0.000 0.300 273 F C 2.599 178.391 175.800 -0.013 0.000 1.090 273 F CA 0.708 58.666 58.000 -0.069 0.000 1.408 273 F CB -0.008 38.920 39.000 -0.120 0.000 1.060 273 F HN 0.281 nan 8.300 nan 0.000 0.534 274 A N -0.187 122.774 122.820 0.236 0.000 1.930 274 A HA -0.104 4.215 4.320 -0.003 0.000 0.215 274 A C 2.226 179.876 177.584 0.111 0.000 1.176 274 A CA 0.971 53.118 52.037 0.185 0.000 0.632 274 A CB -0.437 18.750 19.000 0.311 0.000 0.819 274 A HN 0.229 nan 8.150 nan 0.000 0.445 275 M N 0.633 120.299 119.600 0.109 0.000 2.099 275 M HA -0.137 4.342 4.480 -0.003 0.000 0.262 275 M C 2.547 178.843 176.300 -0.007 0.000 1.067 275 M CA 1.928 57.257 55.300 0.049 0.000 1.124 275 M CB -0.889 31.727 32.600 0.026 0.000 1.353 275 M HN 0.635 nan 8.290 nan 0.000 0.410 276 S N 1.084 116.752 115.700 -0.054 0.000 2.368 276 S HA -0.069 4.399 4.470 -0.003 0.000 0.225 276 S C 2.174 176.731 174.600 -0.071 0.000 1.030 276 S CA 1.088 59.228 58.200 -0.100 0.000 0.999 276 S CB -0.766 62.314 63.200 -0.199 0.000 0.844 276 S HN 0.442 nan 8.310 nan 0.000 0.459 277 A N 2.296 125.103 122.820 -0.022 0.000 1.917 277 A HA 0.107 4.425 4.320 -0.003 0.000 0.219 277 A C 2.540 180.119 177.584 -0.010 0.000 1.182 277 A CA 2.159 54.188 52.037 -0.013 0.000 0.633 277 A CB -1.516 17.495 19.000 0.019 0.000 0.819 277 A HN 0.929 nan 8.150 nan 0.000 0.448 278 A N -0.778 122.043 122.820 0.001 0.000 1.897 278 A HA 0.091 4.409 4.320 -0.003 0.000 0.215 278 A C 2.155 179.746 177.584 0.012 0.000 1.181 278 A CA 1.368 53.415 52.037 0.016 0.000 0.620 278 A CB -0.469 18.547 19.000 0.027 0.000 0.821 278 A HN 0.454 nan 8.150 nan 0.000 0.443 279 L N -0.807 120.411 121.223 -0.010 0.000 2.179 279 L HA -0.066 4.273 4.340 -0.003 0.000 0.208 279 L C 2.391 179.220 176.870 -0.068 0.000 1.096 279 L CA 0.363 55.193 54.840 -0.017 0.000 0.779 279 L CB -0.258 41.790 42.059 -0.018 0.000 0.922 279 L HN 0.221 nan 8.230 nan 0.000 0.443 280 V N 0.483 120.341 119.914 -0.095 0.000 2.453 280 V HA -0.271 3.847 4.120 -0.003 0.000 0.252 280 V C 2.538 178.525 176.094 -0.177 0.000 1.068 280 V CA 2.023 64.242 62.300 -0.135 0.000 1.070 280 V CB -0.940 30.826 31.823 -0.095 0.000 0.664 280 V HN 0.607 nan 8.190 nan 0.000 0.461 281 G N -0.631 108.116 108.800 -0.090 0.000 2.442 281 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.219 281 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.219 281 G C 1.723 176.563 174.900 -0.100 0.000 1.141 281 G CA 1.005 46.063 45.100 -0.071 0.000 0.763 281 G HN 0.644 nan 8.290 nan 0.000 0.554 282 A N 0.321 123.093 122.820 -0.080 0.000 1.969 282 A HA 0.128 4.446 4.320 -0.003 0.000 0.218 282 A C 2.437 179.919 177.584 -0.170 0.000 1.169 282 A CA 1.602 53.611 52.037 -0.046 0.000 0.635 282 A CB -0.284 18.737 19.000 0.035 0.000 0.810 282 A HN 0.400 nan 8.150 nan 0.000 0.445 283 M N -0.507 118.841 119.600 -0.421 0.000 2.099 283 M HA -0.120 4.359 4.480 -0.003 0.000 0.262 283 M C 2.581 178.477 176.300 -0.673 0.000 1.067 283 M CA 1.488 56.282 55.300 -0.844 0.000 1.124 283 M CB -0.443 31.400 32.600 -1.261 0.000 1.353 283 M HN 0.446 nan 8.290 nan 0.000 0.410 284 A N 0.713 123.097 122.820 -0.727 0.000 1.883 284 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 284 A C 2.093 179.633 177.584 -0.073 0.000 1.186 284 A CA 1.764 53.561 52.037 -0.400 0.000 0.624 284 A CB -1.067 17.800 19.000 -0.223 0.000 0.822 284 A HN 0.471 nan 8.150 nan 0.000 0.444 285 I N -0.376 120.149 120.570 -0.075 0.000 2.226 285 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 285 I C 2.711 178.862 176.117 0.056 0.000 1.100 285 I CA 1.119 62.415 61.300 -0.007 0.000 1.374 285 I CB -0.660 37.333 38.000 -0.013 0.000 1.057 285 I HN 0.406 nan 8.210 nan 0.000 0.413 286 G N 0.222 109.070 108.800 0.081 0.000 2.480 286 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.216 286 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.216 286 G C 1.641 176.657 174.900 0.193 0.000 1.200 286 G CA 1.536 46.739 45.100 0.171 0.000 0.782 286 G HN 0.281 nan 8.290 nan 0.000 0.554 287 T N 1.730 116.431 114.554 0.244 0.000 2.635 287 T HA -0.095 4.254 4.350 -0.003 0.000 0.267 287 T C 2.749 177.559 174.700 0.183 0.000 1.040 287 T CA 1.927 64.183 62.100 0.259 0.000 1.156 287 T CB -0.460 68.668 68.868 0.433 0.000 0.863 287 T HN 0.394 nan 8.240 nan 0.000 0.430 288 A N 0.945 123.866 122.820 0.169 0.000 2.014 288 A HA 0.017 4.335 4.320 -0.003 0.000 0.218 288 A C 2.268 179.952 177.584 0.167 0.000 1.163 288 A CA 1.331 53.455 52.037 0.146 0.000 0.652 288 A CB -0.484 18.573 19.000 0.096 0.000 0.808 288 A HN 0.403 nan 8.150 nan 0.000 0.449 289 R N -0.321 120.271 120.500 0.153 0.000 2.075 289 R HA -0.053 4.285 4.340 -0.003 0.000 0.232 289 R C 2.337 178.768 176.300 0.217 0.000 1.126 289 R CA 1.270 57.493 56.100 0.205 0.000 0.963 289 R CB -0.380 30.012 30.300 0.154 0.000 0.858 289 R HN 0.422 nan 8.270 nan 0.000 0.435 290 A N 0.964 123.866 122.820 0.137 0.000 1.892 290 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 290 A C 2.371 179.969 177.584 0.022 0.000 1.188 290 A CA 2.005 54.078 52.037 0.059 0.000 0.631 290 A CB -0.962 18.055 19.000 0.028 0.000 0.822 290 A HN 0.546 nan 8.150 nan 0.000 0.447 291 A N -1.142 121.730 122.820 0.086 0.000 1.883 291 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 291 A C 2.104 179.870 177.584 0.303 0.000 1.186 291 A CA 1.784 53.923 52.037 0.171 0.000 0.624 291 A CB -0.786 18.393 19.000 0.298 0.000 0.822 291 A HN 0.882 nan 8.150 nan 0.000 0.444 292 F N 0.913 120.942 119.950 0.132 0.000 2.146 292 F HA -0.116 4.409 4.527 -0.003 0.000 0.298 292 F C 2.087 177.951 175.800 0.107 0.000 1.096 292 F CA 2.125 60.196 58.000 0.120 0.000 1.275 292 F CB -0.311 38.734 39.000 0.076 0.000 1.008 292 F HN 0.357 nan 8.300 nan 0.000 0.480 293 E N 0.034 120.158 120.200 -0.127 0.000 2.072 293 E HA -0.236 4.112 4.350 -0.003 0.000 0.191 293 E C 2.132 178.636 176.600 -0.160 0.000 0.985 293 E CA 1.257 57.504 56.400 -0.255 0.000 0.801 293 E CB -0.284 29.391 29.700 -0.042 0.000 0.750 293 E HN 0.599 nan 8.360 nan 0.000 0.452 294 E N 0.842 120.997 120.200 -0.076 0.000 2.023 294 E HA -0.249 4.099 4.350 -0.003 0.000 0.196 294 E C 2.061 178.737 176.600 0.126 0.000 1.003 294 E CA 1.293 57.671 56.400 -0.036 0.000 0.809 294 E CB -0.117 29.432 29.700 -0.252 0.000 0.755 294 E HN 0.219 nan 8.360 nan 0.000 0.449 295 A N 0.860 123.835 122.820 0.259 0.000 1.892 295 A HA -0.221 4.098 4.320 -0.003 0.000 0.218 295 A C 2.200 179.835 177.584 0.085 0.000 1.188 295 A CA 1.705 53.878 52.037 0.227 0.000 0.631 295 A CB -0.863 18.252 19.000 0.192 0.000 0.822 295 A HN 0.419 nan 8.150 nan 0.000 0.447 296 L N -0.231 120.903 121.223 -0.149 0.000 2.046 296 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 296 L C 2.395 179.201 176.870 -0.107 0.000 1.077 296 L CA 1.956 56.660 54.840 -0.227 0.000 0.747 296 L CB -0.465 41.241 42.059 -0.588 0.000 0.896 296 L HN 0.153 nan 8.230 nan 0.000 0.432 297 V N -0.602 119.265 119.914 -0.079 0.000 2.295 297 V HA -0.310 3.808 4.120 -0.003 0.000 0.246 297 V C 2.306 178.396 176.094 -0.007 0.000 1.049 297 V CA 2.122 64.393 62.300 -0.050 0.000 1.024 297 V CB -0.862 30.941 31.823 -0.034 0.000 0.648 297 V HN 0.535 nan 8.190 nan 0.000 0.447 298 F N 1.552 121.470 119.950 -0.053 0.000 2.065 298 F HA -0.296 4.229 4.527 -0.003 0.000 0.298 298 F C 2.307 178.079 175.800 -0.047 0.000 1.112 298 F CA 1.999 59.985 58.000 -0.023 0.000 1.212 298 F CB -0.532 38.493 39.000 0.041 0.000 0.975 298 F HN 0.089 nan 8.300 nan 0.000 0.476 299 A N -0.416 122.473 122.820 0.114 0.000 2.019 299 A HA -0.191 4.128 4.320 -0.003 0.000 0.219 299 A C 2.073 179.577 177.584 -0.134 0.000 1.164 299 A CA 1.755 53.807 52.037 0.024 0.000 0.644 299 A CB -0.609 18.441 19.000 0.083 0.000 0.805 299 A HN 0.520 nan 8.150 nan 0.000 0.449 300 K N -0.217 120.057 120.400 -0.209 0.000 2.426 300 K HA 0.031 4.349 4.320 -0.003 0.000 0.193 300 K C 1.357 177.492 176.600 -0.773 0.000 1.028 300 K CA 0.887 56.962 56.287 -0.354 0.000 1.047 300 K CB 0.199 32.569 32.500 -0.215 0.000 0.821 300 K HN 0.588 nan 8.250 nan 0.000 0.513 301 S N -0.906 114.424 115.700 -0.617 0.000 2.733 301 S HA 0.118 4.586 4.470 -0.003 0.000 0.247 301 S C -0.215 174.182 174.600 -0.338 0.000 1.043 301 S CA -0.588 57.276 58.200 -0.559 0.000 1.066 301 S CB 0.558 63.583 63.200 -0.291 0.000 1.045 301 S HN -0.001 nan 8.310 nan 0.000 0.586 302 D N 1.605 121.791 120.400 -0.356 0.000 2.787 302 D HA 0.331 4.969 4.640 -0.003 0.000 0.246 302 D C 0.419 176.667 176.300 -0.087 0.000 1.150 302 D CA -0.044 53.757 54.000 -0.332 0.000 0.864 302 D CB 2.521 42.716 40.800 -1.008 0.000 1.481 302 D HN 0.189 nan 8.370 nan 0.000 0.509 303 T N 0.098 114.645 114.554 -0.012 0.000 3.060 303 T HA 0.065 4.413 4.350 -0.003 0.000 0.249 303 T C 0.859 175.583 174.700 0.040 0.000 1.079 303 T CA -0.165 61.942 62.100 0.012 0.000 1.013 303 T CB 0.149 68.992 68.868 -0.043 0.000 0.975 303 T HN 0.468 nan 8.240 nan 0.000 0.518 304 R N 0.995 121.511 120.500 0.026 0.000 3.322 304 R HA -0.171 4.168 4.340 -0.003 0.000 0.253 304 R C 1.273 177.610 176.300 0.062 0.000 0.987 304 R CA 0.746 56.892 56.100 0.078 0.000 0.666 304 R CB -2.587 27.795 30.300 0.136 0.000 1.072 304 R HN 1.116 nan 8.270 nan 0.000 0.447 305 G N -2.134 106.688 108.800 0.037 0.000 2.155 305 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.257 305 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.257 305 G C 0.583 175.498 174.900 0.025 0.000 0.983 305 G CA 0.855 45.971 45.100 0.026 0.000 0.676 305 G HN 0.882 nan 8.290 nan 0.000 0.528 306 G N -0.900 107.920 108.800 0.035 0.000 2.671 306 G HA2 0.667 4.626 3.960 -0.003 0.000 0.275 306 G HA3 0.667 4.626 3.960 -0.003 0.000 0.275 306 G C 1.228 176.128 174.900 -0.000 0.000 1.368 306 G CA 0.812 45.936 45.100 0.040 0.000 1.044 306 G HN 1.140 nan 8.290 nan 0.000 0.543 307 S N -1.510 114.187 115.700 -0.006 0.000 2.470 307 S HA 0.141 4.609 4.470 -0.003 0.000 0.222 307 S C 0.805 175.340 174.600 -0.109 0.000 1.024 307 S CA 0.539 58.711 58.200 -0.048 0.000 0.931 307 S CB -0.216 62.966 63.200 -0.031 0.000 0.791 307 S HN 0.715 nan 8.310 nan 0.000 0.513 308 K N 0.186 120.517 120.400 -0.115 0.000 2.400 308 K HA 0.452 4.770 4.320 -0.003 0.000 0.246 308 K C -1.184 175.291 176.600 -0.208 0.000 0.995 308 K CA -0.961 55.201 56.287 -0.208 0.000 0.840 308 K CB 0.632 33.024 32.500 -0.179 0.000 1.293 308 K HN -0.014 nan 8.250 nan 0.000 0.445 309 H N 1.579 120.568 119.070 -0.135 0.000 2.897 309 H HA 0.007 4.561 4.556 -0.003 0.000 0.347 309 H C 1.335 176.551 175.328 -0.185 0.000 1.068 309 H CA 0.213 56.176 56.048 -0.141 0.000 1.426 309 H CB 0.701 30.391 29.762 -0.119 0.000 1.410 309 H HN 0.752 nan 8.280 nan 0.000 0.597 310 I N 0.369 120.954 120.570 0.025 0.000 2.614 310 I HA -0.129 4.039 4.170 -0.003 0.000 0.258 310 I C 2.226 178.348 176.117 0.007 0.000 1.189 310 I CA 1.033 62.355 61.300 0.038 0.000 1.462 310 I CB -0.235 37.887 38.000 0.204 0.000 1.092 310 I HN 0.446 nan 8.210 nan 0.000 0.442 311 I N 1.605 122.179 120.570 0.006 0.000 2.530 311 I HA -0.233 3.935 4.170 -0.003 0.000 0.257 311 I C 2.115 178.217 176.117 -0.025 0.000 1.179 311 I CA 1.346 62.652 61.300 0.010 0.000 1.440 311 I CB -0.160 37.842 38.000 0.004 0.000 1.087 311 I HN 0.261 nan 8.210 nan 0.000 0.440 312 E N -0.081 120.047 120.200 -0.121 0.000 2.427 312 E HA -0.053 4.295 4.350 -0.003 0.000 0.196 312 E C 0.205 176.716 176.600 -0.147 0.000 1.028 312 E CA 0.460 56.769 56.400 -0.152 0.000 0.864 312 E CB -0.292 29.288 29.700 -0.200 0.000 0.813 312 E HN 0.531 nan 8.360 nan 0.000 0.514 313 H N 1.405 120.496 119.070 0.034 0.000 2.742 313 H HA 0.145 4.699 4.556 -0.003 0.000 0.302 313 H C 1.274 176.620 175.328 0.029 0.000 1.069 313 H CA 0.021 56.086 56.048 0.028 0.000 1.446 313 H CB 0.858 30.638 29.762 0.029 0.000 1.462 313 H HN 0.119 nan 8.280 nan 0.000 0.499 314 Q N 2.009 121.895 119.800 0.143 0.000 2.133 314 Q HA -0.155 4.183 4.340 -0.003 0.000 0.208 314 Q C 1.805 177.853 176.000 0.079 0.000 0.991 314 Q CA 1.903 57.758 55.803 0.086 0.000 0.867 314 Q CB 0.097 28.872 28.738 0.063 0.000 0.911 314 Q HN 0.527 nan 8.270 nan 0.000 0.417 315 S N 0.019 115.767 115.700 0.079 0.000 2.382 315 S HA -0.103 4.365 4.470 -0.003 0.000 0.228 315 S C 2.105 176.745 174.600 0.067 0.000 1.027 315 S CA 1.087 59.321 58.200 0.056 0.000 0.991 315 S CB -0.092 63.127 63.200 0.032 0.000 0.823 315 S HN 0.163 nan 8.310 nan 0.000 0.469 316 V N 1.970 121.944 119.914 0.100 0.000 2.283 316 V HA -0.135 3.983 4.120 -0.003 0.000 0.243 316 V C 2.681 178.831 176.094 0.094 0.000 1.039 316 V CA 1.594 63.955 62.300 0.103 0.000 1.016 316 V CB -1.300 30.610 31.823 0.145 0.000 0.650 316 V HN 0.520 nan 8.190 nan 0.000 0.449 317 A N 0.023 122.898 122.820 0.091 0.000 1.948 317 A HA -0.297 4.021 4.320 -0.003 0.000 0.220 317 A C 1.973 179.604 177.584 0.079 0.000 1.177 317 A CA 2.213 54.299 52.037 0.081 0.000 0.636 317 A CB -0.710 18.330 19.000 0.066 0.000 0.815 317 A HN 0.546 nan 8.150 nan 0.000 0.449 318 D N -0.120 120.320 120.400 0.066 0.000 2.123 318 D HA -0.130 4.508 4.640 -0.003 0.000 0.196 318 D C 1.945 178.280 176.300 0.058 0.000 0.992 318 D CA 1.185 55.217 54.000 0.054 0.000 0.833 318 D CB -0.160 40.665 40.800 0.041 0.000 0.954 318 D HN 0.267 nan 8.370 nan 0.000 0.455 319 K N 0.461 120.900 120.400 0.064 0.000 2.032 319 K HA -0.081 4.238 4.320 -0.003 0.000 0.209 319 K C 2.431 179.097 176.600 0.111 0.000 1.048 319 K CA 0.517 56.845 56.287 0.069 0.000 0.927 319 K CB -0.710 31.826 32.500 0.060 0.000 0.712 319 K HN 0.270 nan 8.250 nan 0.000 0.441 320 L N 0.498 121.811 121.223 0.149 0.000 2.056 320 L HA -0.119 4.220 4.340 -0.003 0.000 0.207 320 L C 2.517 179.528 176.870 0.234 0.000 1.078 320 L CA 0.843 55.845 54.840 0.269 0.000 0.749 320 L CB -0.455 41.751 42.059 0.245 0.000 0.901 320 L HN 0.066 nan 8.230 nan 0.000 0.433 321 I N 0.103 120.753 120.570 0.134 0.000 2.151 321 I HA -0.345 3.823 4.170 -0.003 0.000 0.243 321 I C 2.165 178.294 176.117 0.019 0.000 1.080 321 I CA 1.438 62.779 61.300 0.069 0.000 1.339 321 I CB -0.403 37.627 38.000 0.051 0.000 1.039 321 I HN 0.301 nan 8.210 nan 0.000 0.409 322 D N 0.380 120.797 120.400 0.029 0.000 2.097 322 D HA -0.163 4.476 4.640 -0.003 0.000 0.195 322 D C 2.285 178.568 176.300 -0.029 0.000 0.989 322 D CA 1.294 55.297 54.000 0.005 0.000 0.827 322 D CB -0.545 40.266 40.800 0.018 0.000 0.966 322 D HN 0.383 nan 8.370 nan 0.000 0.456 323 C N 0.681 119.975 119.300 -0.010 0.000 2.413 323 C HA -0.128 4.330 4.460 -0.003 0.000 0.276 323 C C 2.538 177.325 174.990 -0.338 0.000 1.236 323 C CA 0.520 59.489 59.018 -0.082 0.000 1.735 323 C CB -0.609 27.199 27.740 0.114 0.000 2.031 323 C HN 0.238 nan 8.230 nan 0.000 0.474 324 K N 1.363 121.502 120.400 -0.434 0.000 2.009 324 K HA -0.063 4.255 4.320 -0.003 0.000 0.210 324 K C 1.613 178.037 176.600 -0.294 0.000 1.049 324 K CA 1.654 57.604 56.287 -0.562 0.000 0.929 324 K CB -0.751 31.571 32.500 -0.296 0.000 0.714 324 K HN 0.513 nan 8.250 nan 0.000 0.440 325 I N 0.297 120.771 120.570 -0.160 0.000 2.208 325 I HA -0.324 3.845 4.170 -0.003 0.000 0.245 325 I C 2.333 178.412 176.117 -0.063 0.000 1.097 325 I CA 1.432 62.677 61.300 -0.091 0.000 1.363 325 I CB -0.203 37.773 38.000 -0.041 0.000 1.051 325 I HN 0.173 nan 8.210 nan 0.000 0.413 326 R N 0.463 120.921 120.500 -0.070 0.000 2.081 326 R HA -0.123 4.216 4.340 -0.003 0.000 0.235 326 R C 2.316 178.580 176.300 -0.061 0.000 1.131 326 R CA 1.245 57.321 56.100 -0.040 0.000 0.960 326 R CB -0.398 29.844 30.300 -0.096 0.000 0.856 326 R HN 0.316 nan 8.270 nan 0.000 0.436 327 L N 0.239 121.375 121.223 -0.146 0.000 2.017 327 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 327 L C 2.478 179.259 176.870 -0.147 0.000 1.073 327 L CA 1.283 56.029 54.840 -0.156 0.000 0.745 327 L CB -0.318 41.591 42.059 -0.251 0.000 0.894 327 L HN 0.147 nan 8.230 nan 0.000 0.432 328 E N 0.022 120.121 120.200 -0.168 0.000 2.031 328 E HA -0.206 4.143 4.350 -0.003 0.000 0.193 328 E C 2.161 178.669 176.600 -0.153 0.000 0.994 328 E CA 2.095 58.387 56.400 -0.180 0.000 0.800 328 E CB -0.121 29.477 29.700 -0.171 0.000 0.752 328 E HN 0.527 nan 8.360 nan 0.000 0.447 329 T N -2.170 112.342 114.554 -0.069 0.000 2.788 329 T HA -0.097 4.251 4.350 -0.003 0.000 0.268 329 T C 2.171 176.888 174.700 0.029 0.000 1.044 329 T CA 1.374 63.454 62.100 -0.034 0.000 1.139 329 T CB -0.485 68.391 68.868 0.014 0.000 0.867 329 T HN -0.028 nan 8.240 nan 0.000 0.454 330 S N 1.313 117.092 115.700 0.131 0.000 2.353 330 S HA -0.086 4.382 4.470 -0.003 0.000 0.222 330 S C 2.160 176.746 174.600 -0.023 0.000 1.035 330 S CA 1.443 59.724 58.200 0.136 0.000 1.025 330 S CB -0.404 62.830 63.200 0.057 0.000 0.902 330 S HN 0.586 nan 8.310 nan 0.000 0.440 331 R N 0.410 120.816 120.500 -0.156 0.000 2.075 331 R HA -0.044 4.294 4.340 -0.003 0.000 0.232 331 R C 1.993 177.984 176.300 -0.515 0.000 1.126 331 R CA 0.972 56.860 56.100 -0.353 0.000 0.963 331 R CB -0.363 29.641 30.300 -0.492 0.000 0.858 331 R HN 0.221 nan 8.270 nan 0.000 0.435 332 L N 0.866 121.855 121.223 -0.391 0.000 2.013 332 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 332 L C 2.271 179.123 176.870 -0.029 0.000 1.073 332 L CA 1.470 56.184 54.840 -0.211 0.000 0.753 332 L CB -1.110 40.848 42.059 -0.168 0.000 0.890 332 L HN 0.296 nan 8.230 nan 0.000 0.432 333 L N -1.247 119.955 121.223 -0.035 0.000 2.056 333 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 333 L C 2.440 179.358 176.870 0.080 0.000 1.078 333 L CA 1.343 56.194 54.840 0.017 0.000 0.749 333 L CB -0.491 41.563 42.059 -0.007 0.000 0.901 333 L HN 0.021 nan 8.230 nan 0.000 0.433 334 V N -1.326 118.643 119.914 0.093 0.000 2.287 334 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 334 V C 2.254 178.542 176.094 0.322 0.000 1.053 334 V CA 1.983 64.389 62.300 0.176 0.000 1.027 334 V CB -0.900 31.033 31.823 0.183 0.000 0.646 334 V HN 0.544 nan 8.190 nan 0.000 0.447 335 W N 0.532 121.857 121.300 0.042 0.000 2.388 335 W HA -0.085 4.573 4.660 -0.003 0.000 0.294 335 W C 2.502 179.041 176.519 0.032 0.000 1.212 335 W CA 1.266 58.639 57.345 0.046 0.000 1.271 335 W CB -0.986 28.522 29.460 0.081 0.000 1.126 335 W HN 0.200 nan 8.180 nan 0.000 0.535 336 K N 0.910 121.468 120.400 0.263 0.000 2.026 336 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 336 K C 2.097 178.751 176.600 0.090 0.000 1.048 336 K CA 2.222 58.593 56.287 0.139 0.000 0.929 336 K CB -0.806 31.753 32.500 0.097 0.000 0.713 336 K HN -0.066 nan 8.250 nan 0.000 0.439 337 A N 0.253 123.128 122.820 0.092 0.000 1.929 337 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 337 A C 2.281 179.894 177.584 0.047 0.000 1.176 337 A CA 1.723 53.791 52.037 0.052 0.000 0.628 337 A CB -0.871 18.156 19.000 0.046 0.000 0.816 337 A HN 0.261 nan 8.150 nan 0.000 0.444 338 V N -3.235 116.722 119.914 0.072 0.000 2.453 338 V HA -0.118 4.000 4.120 -0.003 0.000 0.247 338 V C 2.142 178.254 176.094 0.030 0.000 1.048 338 V CA 2.544 64.873 62.300 0.048 0.000 1.049 338 V CB -1.672 30.177 31.823 0.043 0.000 0.672 338 V HN 0.351 nan 8.190 nan 0.000 0.457 339 T N 0.710 115.283 114.554 0.031 0.000 2.821 339 T HA -0.126 4.222 4.350 -0.003 0.000 0.267 339 T C 1.929 176.636 174.700 0.013 0.000 1.046 339 T CA 2.238 64.344 62.100 0.011 0.000 1.139 339 T CB -0.507 68.365 68.868 0.008 0.000 0.871 339 T HN 0.683 nan 8.240 nan 0.000 0.454 340 T N 2.239 116.803 114.554 0.017 0.000 2.746 340 T HA 0.048 4.396 4.350 -0.003 0.000 0.267 340 T C 1.928 176.638 174.700 0.017 0.000 1.039 340 T CA 0.830 62.935 62.100 0.007 0.000 1.142 340 T CB -0.392 68.473 68.868 -0.005 0.000 0.866 340 T HN 0.247 nan 8.240 nan 0.000 0.444 341 L N 0.645 121.884 121.223 0.026 0.000 2.131 341 L HA -0.076 4.263 4.340 -0.003 0.000 0.210 341 L C 2.440 179.357 176.870 0.078 0.000 1.092 341 L CA 1.328 56.206 54.840 0.064 0.000 0.759 341 L CB -0.408 41.695 42.059 0.072 0.000 0.903 341 L HN 0.332 nan 8.230 nan 0.000 0.435 342 E N -1.110 119.117 120.200 0.046 0.000 2.481 342 E HA -0.086 4.263 4.350 -0.003 0.000 0.195 342 E C 0.230 176.848 176.600 0.031 0.000 1.047 342 E CA -0.120 56.301 56.400 0.035 0.000 0.867 342 E CB 0.119 29.828 29.700 0.015 0.000 0.858 342 E HN 0.233 nan 8.360 nan 0.000 0.513 343 D N 1.467 121.887 120.400 0.033 0.000 2.352 343 D HA -0.002 4.636 4.640 -0.003 0.000 0.245 343 D C 0.474 176.798 176.300 0.041 0.000 1.224 343 D CA 0.169 54.185 54.000 0.027 0.000 0.879 343 D CB 0.763 41.574 40.800 0.018 0.000 1.057 343 D HN 0.020 nan 8.370 nan 0.000 0.491 344 E N 2.205 122.425 120.200 0.034 0.000 2.265 344 E HA -0.148 4.201 4.350 -0.003 0.000 0.196 344 E C 1.427 178.050 176.600 0.039 0.000 0.996 344 E CA 0.620 57.043 56.400 0.038 0.000 0.832 344 E CB 0.209 29.924 29.700 0.024 0.000 0.756 344 E HN 0.553 nan 8.360 nan 0.000 0.491 345 A N 0.495 123.334 122.820 0.032 0.000 2.208 345 A HA 0.077 4.395 4.320 -0.003 0.000 0.209 345 A C 0.833 178.439 177.584 0.036 0.000 1.161 345 A CA 0.193 52.248 52.037 0.030 0.000 0.782 345 A CB 0.012 19.025 19.000 0.022 0.000 0.816 345 A HN 0.043 nan 8.150 nan 0.000 0.477 346 L N 0.477 121.727 121.223 0.045 0.000 2.322 346 L HA 0.317 4.655 4.340 -0.003 0.000 0.279 346 L C 0.022 176.936 176.870 0.073 0.000 1.036 346 L CA -0.740 54.127 54.840 0.045 0.000 0.807 346 L CB 1.332 43.408 42.059 0.028 0.000 1.226 346 L HN 0.233 nan 8.230 nan 0.000 0.433 347 E N 1.453 121.692 120.200 0.065 0.000 2.418 347 E HA -0.135 4.213 4.350 -0.003 0.000 0.261 347 E C 0.305 176.988 176.600 0.138 0.000 1.070 347 E CA 0.135 56.597 56.400 0.102 0.000 0.931 347 E CB 0.973 30.716 29.700 0.072 0.000 0.954 347 E HN 0.646 nan 8.360 nan 0.000 0.439 348 W N 4.277 125.582 121.300 0.009 0.000 2.335 348 W HA -0.292 4.367 4.660 -0.003 0.000 0.311 348 W C 1.635 178.163 176.519 0.015 0.000 1.213 348 W CA 1.897 59.248 57.345 0.010 0.000 1.274 348 W CB 0.035 29.498 29.460 0.006 0.000 1.148 348 W HN 0.589 nan 8.180 nan 0.000 0.498 349 K N -0.057 120.271 120.400 -0.120 0.000 2.209 349 K HA -0.165 4.153 4.320 -0.003 0.000 0.204 349 K C 1.606 178.075 176.600 -0.218 0.000 1.048 349 K CA 1.869 58.029 56.287 -0.212 0.000 0.940 349 K CB -0.998 31.489 32.500 -0.022 0.000 0.729 349 K HN 0.086 nan 8.250 nan 0.000 0.451 350 V N 1.677 121.502 119.914 -0.148 0.000 2.379 350 V HA -0.186 3.932 4.120 -0.003 0.000 0.245 350 V C 2.203 178.182 176.094 -0.191 0.000 1.044 350 V CA 1.812 64.041 62.300 -0.117 0.000 1.036 350 V CB -0.418 31.369 31.823 -0.060 0.000 0.664 350 V HN 0.346 nan 8.190 nan 0.000 0.453 351 K N -0.216 120.011 120.400 -0.288 0.000 2.057 351 K HA -0.149 4.170 4.320 -0.003 0.000 0.206 351 K C 2.099 178.368 176.600 -0.552 0.000 1.050 351 K CA 1.347 57.415 56.287 -0.365 0.000 0.935 351 K CB -0.386 31.905 32.500 -0.348 0.000 0.715 351 K HN 0.254 nan 8.250 nan 0.000 0.439 352 L N 1.851 122.534 121.223 -0.901 0.000 2.012 352 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 352 L C 2.376 179.049 176.870 -0.328 0.000 1.073 352 L CA 1.812 56.220 54.840 -0.720 0.000 0.748 352 L CB -0.333 41.255 42.059 -0.785 0.000 0.891 352 L HN 0.206 nan 8.230 nan 0.000 0.431 353 E N -0.740 119.307 120.200 -0.254 0.000 2.051 353 E HA -0.299 4.049 4.350 -0.003 0.000 0.192 353 E C 2.183 178.724 176.600 -0.097 0.000 0.991 353 E CA 1.886 58.205 56.400 -0.134 0.000 0.799 353 E CB -0.162 29.504 29.700 -0.057 0.000 0.748 353 E HN 0.464 nan 8.360 nan 0.000 0.449 354 M N 0.871 120.410 119.600 -0.103 0.000 2.117 354 M HA -0.110 4.368 4.480 -0.003 0.000 0.262 354 M C 2.053 178.323 176.300 -0.051 0.000 1.065 354 M CA 1.928 57.192 55.300 -0.060 0.000 1.114 354 M CB -0.571 31.996 32.600 -0.054 0.000 1.361 354 M HN 0.125 nan 8.290 nan 0.000 0.408 355 A N -0.181 122.587 122.820 -0.086 0.000 1.902 355 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 355 A C 2.076 179.641 177.584 -0.031 0.000 1.181 355 A CA 1.947 53.951 52.037 -0.055 0.000 0.623 355 A CB -0.599 18.352 19.000 -0.082 0.000 0.818 355 A HN 0.546 nan 8.150 nan 0.000 0.443 356 M N -0.649 118.922 119.600 -0.049 0.000 2.099 356 M HA -0.145 4.333 4.480 -0.003 0.000 0.262 356 M C 2.237 178.537 176.300 -0.000 0.000 1.067 356 M CA 1.433 56.717 55.300 -0.027 0.000 1.124 356 M CB -1.654 30.918 32.600 -0.047 0.000 1.353 356 M HN 0.524 nan 8.290 nan 0.000 0.410 357 Q N -0.489 119.310 119.800 -0.002 0.000 2.077 357 Q HA -0.176 4.163 4.340 -0.003 0.000 0.206 357 Q C 1.997 178.039 176.000 0.069 0.000 0.989 357 Q CA 2.321 58.139 55.803 0.026 0.000 0.853 357 Q CB -0.247 28.496 28.738 0.008 0.000 0.907 357 Q HN 0.525 nan 8.270 nan 0.000 0.418 358 T N 0.735 115.322 114.554 0.054 0.000 2.737 358 T HA -0.131 4.217 4.350 -0.003 0.000 0.265 358 T C 1.715 176.470 174.700 0.092 0.000 1.038 358 T CA 0.975 63.124 62.100 0.082 0.000 1.144 358 T CB -0.070 68.830 68.868 0.053 0.000 0.866 358 T HN 0.103 nan 8.240 nan 0.000 0.434 359 K N 1.070 121.504 120.400 0.056 0.000 2.026 359 K HA 0.012 4.331 4.320 -0.003 0.000 0.208 359 K C 2.270 178.909 176.600 0.064 0.000 1.048 359 K CA 1.186 57.501 56.287 0.047 0.000 0.929 359 K CB -0.608 31.906 32.500 0.024 0.000 0.713 359 K HN 0.361 nan 8.250 nan 0.000 0.439 360 I N -0.001 120.610 120.570 0.068 0.000 2.127 360 I HA -0.326 3.843 4.170 -0.003 0.000 0.241 360 I C 2.492 178.667 176.117 0.097 0.000 1.075 360 I CA 1.601 62.944 61.300 0.072 0.000 1.334 360 I CB -0.474 37.565 38.000 0.066 0.000 1.040 360 I HN 0.157 nan 8.210 nan 0.000 0.405 361 Y N 1.808 122.114 120.300 0.010 0.000 2.109 361 Y HA -0.308 4.240 4.550 -0.003 0.000 0.285 361 Y C 2.991 178.897 175.900 0.010 0.000 1.131 361 Y CA 2.333 60.438 58.100 0.008 0.000 1.121 361 Y CB -0.779 37.684 38.460 0.003 0.000 0.987 361 Y HN 0.298 nan 8.280 nan 0.000 0.495 362 T N -2.692 111.885 114.554 0.038 0.000 2.759 362 T HA -0.224 4.125 4.350 -0.003 0.000 0.269 362 T C 1.839 176.483 174.700 -0.092 0.000 1.042 362 T CA 2.112 64.172 62.100 -0.066 0.000 1.140 362 T CB -1.378 67.510 68.868 0.032 0.000 0.864 362 T HN 0.591 nan 8.240 nan 0.000 0.455 363 T N -0.288 114.254 114.554 -0.019 0.000 2.851 363 T HA -0.061 4.287 4.350 -0.003 0.000 0.262 363 T C 1.709 176.415 174.700 0.011 0.000 1.043 363 T CA 1.120 63.250 62.100 0.050 0.000 1.140 363 T CB -0.555 68.393 68.868 0.134 0.000 0.872 363 T HN 0.213 nan 8.240 nan 0.000 0.446 364 D N 0.969 121.341 120.400 -0.047 0.000 2.117 364 D HA -0.017 4.621 4.640 -0.003 0.000 0.197 364 D C 2.261 178.489 176.300 -0.120 0.000 0.987 364 D CA 0.709 54.669 54.000 -0.067 0.000 0.829 364 D CB -0.528 40.233 40.800 -0.064 0.000 0.961 364 D HN 0.269 nan 8.370 nan 0.000 0.460 365 V N 0.886 120.649 119.914 -0.251 0.000 2.667 365 V HA -0.136 3.982 4.120 -0.003 0.000 0.252 365 V C 2.316 178.317 176.094 -0.154 0.000 1.065 365 V CA 1.461 63.582 62.300 -0.298 0.000 1.083 365 V CB -0.354 31.042 31.823 -0.711 0.000 0.692 365 V HN 0.163 nan 8.190 nan 0.000 0.468 366 A N -0.359 122.404 122.820 -0.094 0.000 1.933 366 A HA -0.147 4.172 4.320 -0.003 0.000 0.218 366 A C 2.341 179.944 177.584 0.031 0.000 1.175 366 A CA 1.946 53.984 52.037 0.002 0.000 0.628 366 A CB -0.536 18.515 19.000 0.084 0.000 0.814 366 A HN 0.352 nan 8.150 nan 0.000 0.444 367 V N 0.294 120.217 119.914 0.015 0.000 2.295 367 V HA -0.306 3.812 4.120 -0.003 0.000 0.246 367 V C 2.395 178.491 176.094 0.005 0.000 1.049 367 V CA 2.382 64.688 62.300 0.009 0.000 1.024 367 V CB -0.988 30.831 31.823 -0.006 0.000 0.648 367 V HN 0.668 nan 8.190 nan 0.000 0.447 368 E N -0.811 119.380 120.200 -0.016 0.000 2.085 368 E HA -0.278 4.070 4.350 -0.003 0.000 0.194 368 E C 2.290 178.893 176.600 0.006 0.000 0.994 368 E CA 1.655 58.047 56.400 -0.013 0.000 0.801 368 E CB -0.481 29.200 29.700 -0.032 0.000 0.743 368 E HN 0.670 nan 8.360 nan 0.000 0.453 369 C N 0.633 119.938 119.300 0.007 0.000 2.413 369 C HA -0.133 4.325 4.460 -0.003 0.000 0.276 369 C C 2.708 177.754 174.990 0.093 0.000 1.236 369 C CA 0.820 59.861 59.018 0.039 0.000 1.735 369 C CB -0.773 26.978 27.740 0.019 0.000 2.031 369 C HN 0.224 nan 8.230 nan 0.000 0.474 370 V N 1.035 121.008 119.914 0.099 0.000 2.358 370 V HA -0.186 3.933 4.120 -0.003 0.000 0.246 370 V C 2.318 178.467 176.094 0.092 0.000 1.047 370 V CA 2.384 64.772 62.300 0.145 0.000 1.035 370 V CB -0.598 31.305 31.823 0.133 0.000 0.658 370 V HN 0.576 nan 8.190 nan 0.000 0.452 371 I N 0.025 120.621 120.570 0.043 0.000 2.226 371 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 371 I C 2.285 178.388 176.117 -0.023 0.000 1.100 371 I CA 1.593 62.895 61.300 0.004 0.000 1.374 371 I CB -0.430 37.570 38.000 0.001 0.000 1.057 371 I HN 0.318 nan 8.210 nan 0.000 0.413 372 D N 0.962 121.363 120.400 0.002 0.000 2.117 372 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 372 D C 2.260 178.555 176.300 -0.009 0.000 0.982 372 D CA 1.468 55.469 54.000 0.002 0.000 0.828 372 D CB -0.167 40.649 40.800 0.028 0.000 0.967 372 D HN 0.308 nan 8.370 nan 0.000 0.464 373 A N 0.649 123.485 122.820 0.026 0.000 1.883 373 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 373 A C 2.276 179.682 177.584 -0.297 0.000 1.186 373 A CA 1.651 53.691 52.037 0.005 0.000 0.624 373 A CB -0.614 18.516 19.000 0.216 0.000 0.822 373 A HN 0.185 nan 8.150 nan 0.000 0.444 374 M N -0.845 118.517 119.600 -0.398 0.000 2.117 374 M HA -0.174 4.305 4.480 -0.003 0.000 0.262 374 M C 2.114 178.207 176.300 -0.345 0.000 1.065 374 M CA 1.796 56.746 55.300 -0.584 0.000 1.114 374 M CB -0.344 32.050 32.600 -0.343 0.000 1.361 374 M HN 0.336 nan 8.290 nan 0.000 0.408 375 K N 0.216 120.501 120.400 -0.191 0.000 2.097 375 K HA -0.070 4.248 4.320 -0.003 0.000 0.206 375 K C 2.078 178.615 176.600 -0.105 0.000 1.049 375 K CA 1.375 57.587 56.287 -0.125 0.000 0.933 375 K CB -0.230 32.226 32.500 -0.073 0.000 0.717 375 K HN 0.297 nan 8.250 nan 0.000 0.442 376 A N 0.892 123.654 122.820 -0.097 0.000 1.929 376 A HA -0.073 4.245 4.320 -0.003 0.000 0.216 376 A C 2.318 179.876 177.584 -0.045 0.000 1.176 376 A CA 1.051 53.068 52.037 -0.033 0.000 0.628 376 A CB -0.393 18.613 19.000 0.011 0.000 0.816 376 A HN 0.056 nan 8.150 nan 0.000 0.444 377 V N -1.008 118.779 119.914 -0.211 0.000 2.453 377 V HA 0.229 4.347 4.120 -0.003 0.000 0.247 377 V C 1.725 177.649 176.094 -0.283 0.000 1.048 377 V CA 1.346 63.413 62.300 -0.388 0.000 1.049 377 V CB -1.361 30.032 31.823 -0.717 0.000 0.672 377 V HN 1.168 nan 8.190 nan 0.000 0.457 378 G N -0.840 107.825 108.800 -0.225 0.000 2.508 378 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.220 378 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.220 378 G C 0.351 175.164 174.900 -0.146 0.000 1.287 378 G CA 0.228 45.247 45.100 -0.135 0.000 0.916 378 G HN 0.163 nan 8.290 nan 0.000 0.574 379 M N 0.606 120.156 119.600 -0.083 0.000 2.195 379 M HA 0.044 4.522 4.480 -0.003 0.000 0.260 379 M C 2.278 178.570 176.300 -0.014 0.000 1.066 379 M CA 2.831 58.100 55.300 -0.052 0.000 1.089 379 M CB -0.650 31.934 32.600 -0.027 0.000 1.377 379 M HN 0.555 nan 8.290 nan 0.000 0.411 380 K N -0.559 119.808 120.400 -0.054 0.000 2.280 380 K HA -0.093 4.226 4.320 -0.003 0.000 0.202 380 K C 1.827 178.403 176.600 -0.040 0.000 1.047 380 K CA 1.415 57.676 56.287 -0.043 0.000 0.942 380 K CB -0.345 32.102 32.500 -0.087 0.000 0.739 380 K HN 0.603 nan 8.250 nan 0.000 0.457 381 S N -0.335 115.291 115.700 -0.123 0.000 2.481 381 S HA -0.146 4.322 4.470 -0.003 0.000 0.231 381 S C 1.663 176.321 174.600 0.098 0.000 0.996 381 S CA 0.477 58.613 58.200 -0.106 0.000 0.942 381 S CB -0.264 62.571 63.200 -0.608 0.000 0.768 381 S HN 0.352 nan 8.310 nan 0.000 0.520 382 Y N 2.430 122.700 120.300 -0.050 0.000 2.511 382 Y HA 0.562 5.110 4.550 -0.003 0.000 0.279 382 Y C 0.958 176.861 175.900 0.006 0.000 1.157 382 Y CA -0.539 57.548 58.100 -0.021 0.000 1.300 382 Y CB -0.296 38.141 38.460 -0.039 0.000 1.052 382 Y HN 0.432 nan 8.280 nan 0.000 0.529 383 A N 0.188 123.026 122.820 0.029 0.000 2.312 383 A HA 0.358 4.676 4.320 -0.003 0.000 0.328 383 A C 0.717 178.285 177.584 -0.025 0.000 1.158 383 A CA -0.720 51.304 52.037 -0.022 0.000 0.821 383 A CB 0.821 19.836 19.000 0.026 0.000 1.170 383 A HN 0.350 nan 8.150 nan 0.000 0.490 384 K N 0.836 121.205 120.400 -0.051 0.000 2.589 384 K HA -0.050 4.268 4.320 -0.003 0.000 0.192 384 K C 0.131 176.713 176.600 -0.031 0.000 1.029 384 K CA 0.853 57.111 56.287 -0.047 0.000 1.031 384 K CB 0.149 32.613 32.500 -0.060 0.000 0.821 384 K HN 0.800 nan 8.250 nan 0.000 0.502 385 D N -0.006 120.386 120.400 -0.013 0.000 2.340 385 D HA -0.048 4.590 4.640 -0.003 0.000 0.220 385 D C 0.593 176.892 176.300 -0.003 0.000 1.039 385 D CA 0.293 54.289 54.000 -0.008 0.000 0.866 385 D CB 0.209 41.013 40.800 0.005 0.000 0.913 385 D HN 0.098 nan 8.370 nan 0.000 0.523 386 M N -0.393 119.211 119.600 0.007 0.000 2.762 386 M HA 0.262 4.740 4.480 -0.003 0.000 0.306 386 M C 0.894 177.144 176.300 -0.082 0.000 1.223 386 M CA -0.796 54.498 55.300 -0.009 0.000 0.896 386 M CB 2.159 34.837 32.600 0.131 0.000 1.684 386 M HN -0.322 nan 8.290 nan 0.000 0.491 387 S N 0.079 115.625 115.700 -0.257 0.000 2.461 387 S HA 0.003 4.472 4.470 -0.003 0.000 0.228 387 S C 1.393 175.860 174.600 -0.223 0.000 1.005 387 S CA 0.881 58.918 58.200 -0.271 0.000 0.942 387 S CB -0.233 62.751 63.200 -0.361 0.000 0.776 387 S HN 0.496 nan 8.310 nan 0.000 0.514 388 F N 2.007 121.930 119.950 -0.045 0.000 2.087 388 F HA -0.090 4.435 4.527 -0.003 0.000 0.299 388 F C -0.504 175.265 175.800 -0.053 0.000 1.100 388 F CA 1.072 59.048 58.000 -0.040 0.000 1.226 388 F CB -2.242 36.736 39.000 -0.037 0.000 0.983 388 F HN 0.204 nan 8.300 nan 0.000 0.479 389 P HA -0.179 nan 4.420 nan 0.000 0.216 389 P C 1.543 178.822 177.300 -0.036 0.000 1.150 389 P CA 1.645 64.735 63.100 -0.016 0.000 0.837 389 P CB -0.145 31.497 31.700 -0.098 0.000 0.786 390 R N -0.015 120.458 120.500 -0.046 0.000 2.066 390 R HA -0.065 4.273 4.340 -0.003 0.000 0.232 390 R C 2.220 178.474 176.300 -0.077 0.000 1.131 390 R CA 1.269 57.328 56.100 -0.069 0.000 0.955 390 R CB -0.896 29.363 30.300 -0.068 0.000 0.851 390 R HN 0.138 nan 8.270 nan 0.000 0.432 391 L N 0.822 122.018 121.223 -0.045 0.000 2.083 391 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 391 L C 2.515 179.380 176.870 -0.008 0.000 1.083 391 L CA 0.673 55.502 54.840 -0.019 0.000 0.752 391 L CB -0.544 41.521 42.059 0.010 0.000 0.899 391 L HN 0.285 nan 8.230 nan 0.000 0.433 392 L N 0.077 121.311 121.223 0.020 0.000 2.017 392 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 392 L C 2.257 179.095 176.870 -0.054 0.000 1.073 392 L CA 1.842 56.687 54.840 0.008 0.000 0.745 392 L CB -0.733 41.347 42.059 0.035 0.000 0.894 392 L HN 0.249 nan 8.230 nan 0.000 0.432 393 N N -0.439 118.214 118.700 -0.078 0.000 2.216 393 N HA -0.155 4.583 4.740 -0.003 0.000 0.183 393 N C 1.668 177.068 175.510 -0.183 0.000 1.017 393 N CA 1.504 54.490 53.050 -0.106 0.000 0.861 393 N CB -0.007 38.426 38.487 -0.091 0.000 0.986 393 N HN 0.574 nan 8.380 nan 0.000 0.428 394 E N 0.565 120.610 120.200 -0.259 0.000 2.072 394 E HA -0.066 4.283 4.350 -0.003 0.000 0.190 394 E C 1.972 178.259 176.600 -0.523 0.000 0.982 394 E CA 0.420 56.547 56.400 -0.456 0.000 0.803 394 E CB 0.026 29.410 29.700 -0.527 0.000 0.755 394 E HN -0.005 nan 8.360 nan 0.000 0.453 395 V N 1.111 120.806 119.914 -0.365 0.000 2.407 395 V HA -0.207 3.911 4.120 -0.003 0.000 0.248 395 V C 1.953 177.816 176.094 -0.385 0.000 1.055 395 V CA 1.249 63.327 62.300 -0.370 0.000 1.049 395 V CB -0.139 31.665 31.823 -0.031 0.000 0.662 395 V HN 0.334 nan 8.190 nan 0.000 0.455 396 M N -1.410 118.034 119.600 -0.261 0.000 2.632 396 M HA -0.113 4.365 4.480 -0.003 0.000 0.256 396 M C 2.147 178.306 176.300 -0.235 0.000 1.080 396 M CA 1.187 56.378 55.300 -0.181 0.000 1.084 396 M CB -2.015 30.518 32.600 -0.111 0.000 1.439 396 M HN 0.625 nan 8.290 nan 0.000 0.509 397 C N -0.191 118.856 119.300 -0.423 0.000 2.457 397 C HA -0.159 4.299 4.460 -0.003 0.000 0.278 397 C C 2.534 177.248 174.990 -0.460 0.000 1.309 397 C CA 0.499 59.224 59.018 -0.489 0.000 1.735 397 C CB -0.873 26.452 27.740 -0.691 0.000 1.992 397 C HN 0.492 nan 8.230 nan 0.000 0.493 398 Y N 2.042 122.148 120.300 -0.323 0.000 2.145 398 Y HA 0.025 4.573 4.550 -0.003 0.000 0.286 398 Y C -0.023 175.943 175.900 0.111 0.000 1.145 398 Y CA 1.096 59.090 58.100 -0.176 0.000 1.148 398 Y CB -2.492 35.913 38.460 -0.091 0.000 0.981 398 Y HN 0.350 nan 8.280 nan 0.000 0.507 399 P HA -0.106 nan 4.420 nan 0.000 0.222 399 P C 1.320 178.677 177.300 0.094 0.000 1.147 399 P CA 1.554 64.719 63.100 0.108 0.000 0.790 399 P CB -0.096 31.628 31.700 0.039 0.000 0.780 400 L N -2.471 118.800 121.223 0.081 0.000 2.298 400 L HA 0.159 4.497 4.340 -0.003 0.000 0.209 400 L C 1.617 178.529 176.870 0.070 0.000 1.084 400 L CA 0.043 54.894 54.840 0.018 0.000 0.816 400 L CB -0.545 41.469 42.059 -0.075 0.000 0.967 400 L HN -0.015 nan 8.230 nan 0.000 0.460 401 F N -0.886 118.996 119.950 -0.114 0.000 2.364 401 F HA 0.281 4.806 4.527 -0.003 0.000 0.316 401 F C 0.983 176.750 175.800 -0.055 0.000 1.133 401 F CA -0.923 56.999 58.000 -0.130 0.000 1.051 401 F CB 0.363 39.292 39.000 -0.119 0.000 1.342 401 F HN -0.018 nan 8.300 nan 0.000 0.507 402 N N 1.186 119.589 118.700 -0.494 0.000 2.714 402 N HA -0.179 4.559 4.740 -0.003 0.000 0.252 402 N C 0.031 175.429 175.510 -0.188 0.000 1.014 402 N CA 0.783 53.574 53.050 -0.432 0.000 0.735 402 N CB -1.302 36.695 38.487 -0.818 0.000 0.924 402 N HN 1.545 nan 8.380 nan 0.000 0.540 403 G N -0.661 108.030 108.800 -0.182 0.000 3.316 403 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.445 403 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.445 403 G C 0.474 175.325 174.900 -0.080 0.000 1.002 403 G CA 0.056 45.058 45.100 -0.163 0.000 0.818 403 G HN 0.721 nan 8.290 nan 0.000 0.404 404 G N 1.529 110.288 108.800 -0.068 0.000 2.554 404 G HA2 0.365 4.324 3.960 -0.003 0.000 0.238 404 G HA3 0.365 4.324 3.960 -0.003 0.000 0.238 404 G C 1.025 175.916 174.900 -0.014 0.000 1.259 404 G CA 0.286 45.369 45.100 -0.027 0.000 0.843 404 G HN 0.657 nan 8.290 nan 0.000 0.582 405 N N 0.590 119.293 118.700 0.005 0.000 2.120 405 N HA -0.131 4.608 4.740 -0.003 0.000 0.188 405 N C 2.198 177.707 175.510 -0.002 0.000 1.024 405 N CA 0.745 53.800 53.050 0.007 0.000 0.852 405 N CB -0.103 38.395 38.487 0.019 0.000 1.003 405 N HN 0.402 nan 8.380 nan 0.000 0.424 406 I N 0.096 120.663 120.570 -0.005 0.000 2.286 406 I HA -0.034 4.134 4.170 -0.003 0.000 0.245 406 I C 2.261 178.373 176.117 -0.008 0.000 1.104 406 I CA 1.131 62.427 61.300 -0.006 0.000 1.397 406 I CB -1.618 36.378 38.000 -0.007 0.000 1.072 406 I HN 0.102 nan 8.210 nan 0.000 0.417 407 G N -0.387 108.407 108.800 -0.011 0.000 2.492 407 G HA2 0.109 4.067 3.960 -0.003 0.000 0.214 407 G HA3 0.109 4.067 3.960 -0.003 0.000 0.214 407 G C 1.713 176.613 174.900 -0.001 0.000 1.147 407 G CA 0.133 45.230 45.100 -0.006 0.000 0.809 407 G HN 0.252 nan 8.290 nan 0.000 0.533 408 L N -1.396 119.820 121.223 -0.011 0.000 2.590 408 L HA 0.346 4.684 4.340 -0.003 0.000 0.181 408 L C 2.804 179.667 176.870 -0.012 0.000 1.134 408 L CA -0.176 54.659 54.840 -0.008 0.000 0.850 408 L CB 0.027 42.064 42.059 -0.038 0.000 1.172 408 L HN -0.116 nan 8.230 nan 0.000 0.498 409 R N 0.542 121.031 120.500 -0.018 0.000 2.081 409 R HA -0.060 4.278 4.340 -0.003 0.000 0.235 409 R C 2.206 178.495 176.300 -0.019 0.000 1.131 409 R CA 1.369 57.460 56.100 -0.015 0.000 0.960 409 R CB -0.503 29.792 30.300 -0.008 0.000 0.856 409 R HN 0.189 nan 8.270 nan 0.000 0.436 410 R N -0.511 119.980 120.500 -0.016 0.000 2.148 410 R HA -0.018 4.320 4.340 -0.003 0.000 0.227 410 R C 2.007 178.286 176.300 -0.036 0.000 1.103 410 R CA 1.012 57.098 56.100 -0.023 0.000 0.983 410 R CB -0.085 30.206 30.300 -0.015 0.000 0.874 410 R HN -0.029 nan 8.270 nan 0.000 0.451 411 R N 0.613 121.096 120.500 -0.029 0.000 2.075 411 R HA -0.000 4.338 4.340 -0.003 0.000 0.226 411 R C 2.137 178.411 176.300 -0.042 0.000 1.114 411 R CA 1.226 57.306 56.100 -0.033 0.000 0.972 411 R CB -0.253 30.036 30.300 -0.019 0.000 0.869 411 R HN 0.265 nan 8.270 nan 0.000 0.437 412 Q N -0.396 119.385 119.800 -0.031 0.000 2.096 412 Q HA -0.174 4.164 4.340 -0.003 0.000 0.204 412 Q C 2.069 178.026 176.000 -0.071 0.000 0.982 412 Q CA 1.844 57.626 55.803 -0.035 0.000 0.850 412 Q CB -0.186 28.545 28.738 -0.012 0.000 0.901 412 Q HN 0.310 nan 8.270 nan 0.000 0.422 413 M N 0.450 120.003 119.600 -0.078 0.000 2.132 413 M HA -0.241 4.238 4.480 -0.003 0.000 0.263 413 M C 2.322 178.524 176.300 -0.163 0.000 1.065 413 M CA 1.568 56.799 55.300 -0.115 0.000 1.122 413 M CB -0.016 32.531 32.600 -0.089 0.000 1.365 413 M HN 0.157 nan 8.290 nan 0.000 0.411 414 Q N 0.328 120.051 119.800 -0.129 0.000 2.096 414 Q HA -0.266 4.073 4.340 -0.003 0.000 0.204 414 Q C 2.055 177.958 176.000 -0.161 0.000 0.982 414 Q CA 2.703 58.420 55.803 -0.142 0.000 0.850 414 Q CB -0.151 28.531 28.738 -0.093 0.000 0.901 414 Q HN 0.618 nan 8.270 nan 0.000 0.422 415 R N -0.068 120.356 120.500 -0.126 0.000 2.092 415 R HA -0.050 4.288 4.340 -0.003 0.000 0.231 415 R C 2.217 178.430 176.300 -0.145 0.000 1.119 415 R CA 1.547 57.580 56.100 -0.111 0.000 0.970 415 R CB -1.459 28.797 30.300 -0.075 0.000 0.864 415 R HN 0.249 nan 8.270 nan 0.000 0.440 416 V N 1.089 120.895 119.914 -0.181 0.000 2.358 416 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 416 V C 2.672 178.497 176.094 -0.447 0.000 1.047 416 V CA 2.190 64.359 62.300 -0.218 0.000 1.035 416 V CB -0.467 31.245 31.823 -0.184 0.000 0.658 416 V HN 0.563 nan 8.190 nan 0.000 0.452 417 M N -0.083 119.117 119.600 -0.666 0.000 2.213 417 M HA -0.105 4.373 4.480 -0.003 0.000 0.263 417 M C 2.223 178.210 176.300 -0.521 0.000 1.062 417 M CA 1.855 56.503 55.300 -1.086 0.000 1.105 417 M CB -0.492 31.659 32.600 -0.749 0.000 1.385 417 M HN 0.385 nan 8.290 nan 0.000 0.417 418 A N 0.462 123.112 122.820 -0.284 0.000 2.066 418 A HA 0.123 4.441 4.320 -0.003 0.000 0.218 418 A C 1.103 178.637 177.584 -0.082 0.000 1.157 418 A CA 0.231 52.182 52.037 -0.143 0.000 0.670 418 A CB -0.585 18.351 19.000 -0.108 0.000 0.804 418 A HN 0.351 nan 8.150 nan 0.000 0.453 419 L N 0.088 121.264 121.223 -0.078 0.000 2.514 419 L HA -0.019 4.320 4.340 -0.003 0.000 0.280 419 L C 1.525 178.413 176.870 0.031 0.000 1.223 419 L CA -0.132 54.700 54.840 -0.012 0.000 0.864 419 L CB 0.286 42.350 42.059 0.008 0.000 1.118 419 L HN 0.427 nan 8.230 nan 0.000 0.494 420 E N 1.021 121.236 120.200 0.025 0.000 2.153 420 E HA -0.215 4.134 4.350 -0.003 0.000 0.194 420 E C 0.758 177.385 176.600 0.044 0.000 0.988 420 E CA 1.430 57.848 56.400 0.029 0.000 0.811 420 E CB 0.189 29.899 29.700 0.016 0.000 0.746 420 E HN 0.763 nan 8.360 nan 0.000 0.466 421 D N -0.816 119.614 120.400 0.051 0.000 2.388 421 D HA -0.110 4.529 4.640 -0.003 0.000 0.221 421 D C -0.237 176.101 176.300 0.063 0.000 1.133 421 D CA -0.485 53.541 54.000 0.044 0.000 0.831 421 D CB -0.908 39.910 40.800 0.030 0.000 0.962 421 D HN 0.202 nan 8.370 nan 0.000 0.502 422 Y N 1.912 122.181 120.300 -0.052 0.000 2.650 422 Y HA 0.091 4.639 4.550 -0.003 0.000 0.331 422 Y C -0.187 175.657 175.900 -0.094 0.000 1.165 422 Y CA 0.052 58.104 58.100 -0.080 0.000 1.473 422 Y CB 0.495 38.897 38.460 -0.095 0.000 1.224 422 Y HN -0.113 nan 8.280 nan 0.000 0.533 423 E N 9.195 129.078 120.200 -0.528 0.000 2.121 423 E HA 0.137 4.485 4.350 -0.003 0.000 0.255 423 E C -1.859 174.203 176.600 -0.897 0.000 0.906 423 E CA -2.014 54.044 56.400 -0.571 0.000 0.745 423 E CB 1.087 30.645 29.700 -0.237 0.000 1.155 423 E HN 0.616 nan 8.360 nan 0.000 0.424 424 P HA -0.195 nan 4.420 nan 0.000 0.216 424 P C 0.129 176.836 177.300 -0.989 0.000 1.154 424 P CA 1.488 63.761 63.100 -1.379 0.000 0.865 424 P CB 0.071 30.836 31.700 -1.557 0.000 0.789 425 W N -1.553 119.655 121.300 -0.152 0.000 3.102 425 W HA 0.570 5.229 4.660 -0.003 0.000 0.401 425 W C 1.897 178.381 176.519 -0.059 0.000 1.070 425 W CA -0.229 57.077 57.345 -0.064 0.000 1.921 425 W CB -0.471 29.039 29.460 0.083 0.000 1.118 425 W HN -0.106 nan 8.180 nan 0.000 0.647 426 A N 1.007 123.846 122.820 0.032 0.000 1.972 426 A HA -0.047 4.271 4.320 -0.003 0.000 0.219 426 A C 2.164 179.767 177.584 0.032 0.000 1.169 426 A CA 1.944 54.000 52.037 0.032 0.000 0.635 426 A CB -0.620 18.362 19.000 -0.029 0.000 0.810 426 A HN 0.262 nan 8.150 nan 0.000 0.446 427 A N -1.624 121.206 122.820 0.016 0.000 2.168 427 A HA 0.103 4.422 4.320 -0.003 0.000 0.215 427 A C 2.039 179.606 177.584 -0.029 0.000 1.152 427 A CA 1.901 53.936 52.037 -0.002 0.000 0.716 427 A CB -0.450 18.546 19.000 -0.006 0.000 0.794 427 A HN 0.410 nan 8.150 nan 0.000 0.465 428 T N -2.741 111.779 114.554 -0.057 0.000 3.071 428 T HA 0.143 4.491 4.350 -0.003 0.000 0.239 428 T C 1.035 175.562 174.700 -0.288 0.000 0.997 428 T CA 0.716 62.655 62.100 -0.268 0.000 1.134 428 T CB -0.110 68.451 68.868 -0.513 0.000 0.928 428 T HN 0.530 nan 8.240 nan 0.000 0.453 429 Y N 1.093 121.432 120.300 0.065 0.000 2.531 429 Y HA 0.460 5.008 4.550 -0.003 0.000 0.249 429 Y C 1.357 177.275 175.900 0.031 0.000 1.168 429 Y CA -0.304 57.818 58.100 0.037 0.000 1.226 429 Y CB 0.757 39.241 38.460 0.039 0.000 1.177 429 Y HN 0.393 nan 8.280 nan 0.000 0.527 430 G N 1.166 110.049 108.800 0.139 0.000 2.814 430 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.677 430 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.677 430 G C -0.289 174.660 174.900 0.081 0.000 1.429 430 G CA -0.390 44.763 45.100 0.088 0.000 0.868 430 G HN 0.374 nan 8.290 nan 0.000 0.553 431 S N -0.177 115.551 115.700 0.047 0.000 2.654 431 S HA 0.929 5.397 4.470 -0.003 0.000 0.283 431 S C 0.726 175.342 174.600 0.027 0.000 1.180 431 S CA 0.703 58.922 58.200 0.030 0.000 1.021 431 S CB 1.708 64.916 63.200 0.014 0.000 1.018 431 S HN 2.431 nan 8.310 nan 0.000 0.532 432 S N 0.000 115.710 115.700 0.017 0.000 2.498 432 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 432 S CA 0.000 58.208 58.200 0.013 0.000 1.107 432 S CB 0.000 63.206 63.200 0.009 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517