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 2i9g_1_A DATA FIRST_RESID 9 DATA SEQUENCE ETLNGGITDM LTELANFEKN VSQAIHKYNA YRKAASVIAK YPHKIKSGAE DATA SEQUENCE AKKLPGVGTK IAEKIDEFLA TGKLRKLEKI RQDDTSSSIN FLTRVSGIGP DATA SEQUENCE SAARKFVDEG IKTLEDLRKN EDKLNHHQRI GLKYFGDFEK RIPREEMLQM DATA SEQUENCE QDIVLNEVKK VDSEYIATVC GSFRRGAESS GDMDVLLTHP SFTSESXXQP DATA SEQUENCE KLLHQVVEQL QKVHFITDTL SKGETKFMGV CQLPSKNDEK EYPHRRIDIR DATA SEQUENCE LIPKDQYYCG VLYFTGSDIF NKNMRAHALE KGFTINEYTI RPLGVTGVAG DATA SEQUENCE EPLPVDSEKD IFDYIQWKYR EPKDRSE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.620 176.600 0.034 0.000 1.382 9 E CA 0.000 56.415 56.400 0.024 0.000 0.976 9 E CB 0.000 29.712 29.700 0.021 0.000 0.812 10 T N 1.469 116.043 114.554 0.032 0.000 2.915 10 T HA 0.092 4.343 4.350 -0.165 0.000 0.269 10 T C 2.157 176.889 174.700 0.053 0.000 1.071 10 T CA 1.188 63.313 62.100 0.042 0.000 1.132 10 T CB -0.211 68.677 68.868 0.033 0.000 0.878 10 T HN 0.107 nan 8.240 nan 0.000 0.479 11 L N 0.907 122.157 121.223 0.046 0.000 1.956 11 L HA -0.071 4.170 4.340 -0.165 0.000 0.216 11 L C 1.468 178.390 176.870 0.088 0.000 1.073 11 L CA 1.467 56.342 54.840 0.058 0.000 0.762 11 L CB -0.217 41.865 42.059 0.039 0.000 0.889 11 L HN 0.328 nan 8.230 nan 0.000 0.433 12 N N -1.128 117.621 118.700 0.083 0.000 2.377 12 N HA 0.096 4.737 4.740 -0.165 0.000 0.259 12 N C 1.171 176.707 175.510 0.044 0.000 1.332 12 N CA 0.591 53.692 53.050 0.085 0.000 0.877 12 N CB 1.061 39.609 38.487 0.102 0.000 1.299 12 N HN 0.200 nan 8.380 nan 0.000 0.501 13 G N 0.852 109.683 108.800 0.051 0.000 2.442 13 G HA2 -0.218 3.643 3.960 -0.165 0.000 0.219 13 G HA3 -0.218 3.643 3.960 -0.165 0.000 0.219 13 G C 1.483 176.389 174.900 0.010 0.000 1.141 13 G CA 1.205 46.325 45.100 0.033 0.000 0.763 13 G HN 0.361 nan 8.290 nan 0.000 0.554 14 G N 1.014 109.850 108.800 0.060 0.000 2.446 14 G HA2 -0.186 3.675 3.960 -0.165 0.000 0.217 14 G HA3 -0.186 3.675 3.960 -0.165 0.000 0.217 14 G C 1.774 176.388 174.900 -0.476 0.000 1.168 14 G CA 0.892 46.018 45.100 0.043 0.000 0.771 14 G HN 0.448 nan 8.290 nan 0.000 0.551 15 I N 1.372 121.678 120.570 -0.440 0.000 2.142 15 I HA -0.179 3.892 4.170 -0.165 0.000 0.240 15 I C 3.275 179.235 176.117 -0.262 0.000 1.078 15 I CA 1.831 62.845 61.300 -0.477 0.000 1.343 15 I CB -0.596 37.280 38.000 -0.207 0.000 1.046 15 I HN 0.335 nan 8.210 nan 0.000 0.405 16 T N -2.158 112.318 114.554 -0.131 0.000 2.788 16 T HA -0.184 4.067 4.350 -0.165 0.000 0.268 16 T C 1.570 176.228 174.700 -0.071 0.000 1.044 16 T CA 1.429 63.486 62.100 -0.071 0.000 1.139 16 T CB -0.441 68.412 68.868 -0.025 0.000 0.867 16 T HN 0.201 nan 8.240 nan 0.000 0.454 17 D N 0.880 121.233 120.400 -0.078 0.000 2.117 17 D HA -0.043 4.498 4.640 -0.165 0.000 0.197 17 D C 1.999 178.258 176.300 -0.067 0.000 0.987 17 D CA 1.150 55.122 54.000 -0.046 0.000 0.829 17 D CB -0.422 40.370 40.800 -0.014 0.000 0.961 17 D HN 0.442 nan 8.370 nan 0.000 0.460 18 M N 0.200 119.712 119.600 -0.147 0.000 2.080 18 M HA -0.172 4.210 4.480 -0.165 0.000 0.260 18 M C 1.992 178.215 176.300 -0.129 0.000 1.068 18 M CA 1.376 56.585 55.300 -0.152 0.000 1.109 18 M CB -0.059 32.350 32.600 -0.318 0.000 1.342 18 M HN -0.034 nan 8.290 nan 0.000 0.405 19 L N -0.623 120.530 121.223 -0.118 0.000 2.046 19 L HA -0.190 4.051 4.340 -0.165 0.000 0.208 19 L C 2.342 179.154 176.870 -0.097 0.000 1.077 19 L CA 1.636 56.431 54.840 -0.076 0.000 0.747 19 L CB -1.192 40.888 42.059 0.035 0.000 0.896 19 L HN 0.360 nan 8.230 nan 0.000 0.432 20 T N -1.062 113.460 114.554 -0.053 0.000 2.821 20 T HA -0.216 4.035 4.350 -0.165 0.000 0.267 20 T C 1.786 176.473 174.700 -0.022 0.000 1.046 20 T CA 1.406 63.491 62.100 -0.026 0.000 1.139 20 T CB -0.066 68.797 68.868 -0.009 0.000 0.871 20 T HN 0.372 nan 8.240 nan 0.000 0.454 21 E N 0.625 120.811 120.200 -0.022 0.000 2.072 21 E HA -0.055 4.197 4.350 -0.165 0.000 0.191 21 E C 2.088 178.733 176.600 0.075 0.000 0.985 21 E CA 0.685 57.104 56.400 0.032 0.000 0.801 21 E CB -0.181 29.576 29.700 0.095 0.000 0.750 21 E HN 0.419 nan 8.360 nan 0.000 0.452 22 L N 0.389 121.557 121.223 -0.092 0.000 2.046 22 L HA -0.154 4.087 4.340 -0.165 0.000 0.208 22 L C 2.665 179.385 176.870 -0.250 0.000 1.077 22 L CA 1.001 55.671 54.840 -0.284 0.000 0.747 22 L CB -0.490 41.042 42.059 -0.878 0.000 0.896 22 L HN 0.233 nan 8.230 nan 0.000 0.432 23 A N 0.452 123.156 122.820 -0.194 0.000 1.883 23 A HA -0.248 3.974 4.320 -0.165 0.000 0.217 23 A C 2.054 179.819 177.584 0.301 0.000 1.186 23 A CA 2.148 54.261 52.037 0.125 0.000 0.624 23 A CB -0.631 18.413 19.000 0.073 0.000 0.822 23 A HN 0.454 nan 8.150 nan 0.000 0.444 24 N N -0.730 118.053 118.700 0.137 0.000 2.120 24 N HA -0.119 4.523 4.740 -0.165 0.000 0.188 24 N C 1.376 176.840 175.510 -0.076 0.000 1.024 24 N CA 1.422 54.475 53.050 0.006 0.000 0.852 24 N CB -0.660 37.736 38.487 -0.150 0.000 1.003 24 N HN 0.483 nan 8.380 nan 0.000 0.424 25 F N 1.981 121.952 119.950 0.035 0.000 2.171 25 F HA -0.077 4.352 4.527 -0.164 0.000 0.300 25 F C 2.337 178.163 175.800 0.044 0.000 1.090 25 F CA 0.924 58.939 58.000 0.025 0.000 1.293 25 F CB -0.215 38.786 39.000 0.002 0.000 1.013 25 F HN -0.013 nan 8.300 nan 0.000 0.486 26 E N 0.319 120.669 120.200 0.249 0.000 2.077 26 E HA -0.230 4.021 4.350 -0.165 0.000 0.193 26 E C 2.163 178.847 176.600 0.140 0.000 0.989 26 E CA 1.159 57.692 56.400 0.222 0.000 0.800 26 E CB -0.443 29.444 29.700 0.312 0.000 0.746 26 E HN 0.414 nan 8.360 nan 0.000 0.452 27 K N 0.579 121.031 120.400 0.087 0.000 1.991 27 K HA -0.085 4.136 4.320 -0.165 0.000 0.207 27 K C 1.747 178.288 176.600 -0.098 0.000 1.045 27 K CA 1.295 57.519 56.287 -0.106 0.000 0.937 27 K CB 0.091 32.298 32.500 -0.488 0.000 0.720 27 K HN -0.032 nan 8.250 nan 0.000 0.438 28 N N 0.055 118.705 118.700 -0.084 0.000 2.300 28 N HA -0.083 4.558 4.740 -0.165 0.000 0.179 28 N C 1.729 177.244 175.510 0.009 0.000 1.016 28 N CA 1.054 54.066 53.050 -0.064 0.000 0.876 28 N CB 0.157 38.582 38.487 -0.103 0.000 0.979 28 N HN 0.068 nan 8.380 nan 0.000 0.432 29 V N -0.115 119.846 119.914 0.079 0.000 2.627 29 V HA 0.089 4.110 4.120 -0.165 0.000 0.239 29 V C 1.852 178.002 176.094 0.094 0.000 1.077 29 V CA 0.904 63.279 62.300 0.125 0.000 1.103 29 V CB -0.220 31.756 31.823 0.256 0.000 0.802 29 V HN 0.130 nan 8.190 nan 0.000 0.482 30 S N -0.946 114.818 115.700 0.106 0.000 2.496 30 S HA -0.008 4.363 4.470 -0.165 0.000 0.224 30 S C 0.654 175.287 174.600 0.055 0.000 0.996 30 S CA 0.077 58.326 58.200 0.082 0.000 0.927 30 S CB -0.142 63.120 63.200 0.103 0.000 0.774 30 S HN 0.661 nan 8.310 nan 0.000 0.524 31 Q N -0.358 119.464 119.800 0.037 0.000 2.452 31 Q HA -0.206 4.035 4.340 -0.165 0.000 0.318 31 Q C -0.271 175.735 176.000 0.011 0.000 1.386 31 Q CA 0.458 56.263 55.803 0.003 0.000 0.872 31 Q CB -1.724 27.011 28.738 -0.006 0.000 1.151 31 Q HN 0.518 nan 8.270 nan 0.000 0.417 32 A N 0.527 123.371 122.820 0.040 0.000 2.923 32 A HA 0.424 4.646 4.320 -0.165 0.000 0.343 32 A C 0.631 178.249 177.584 0.057 0.000 1.199 32 A CA -0.415 51.658 52.037 0.060 0.000 0.878 32 A CB 0.240 19.308 19.000 0.112 0.000 1.104 32 A HN 0.408 nan 8.150 nan 0.000 0.483 33 I N 0.961 121.492 120.570 -0.064 0.000 2.335 33 I HA -0.235 3.836 4.170 -0.165 0.000 0.251 33 I C 1.970 178.077 176.117 -0.016 0.000 1.129 33 I CA 1.888 63.137 61.300 -0.086 0.000 1.402 33 I CB -0.171 37.680 38.000 -0.248 0.000 1.069 33 I HN 0.701 nan 8.210 nan 0.000 0.424 34 H N 0.459 119.603 119.070 0.124 0.000 2.428 34 H HA -0.021 4.435 4.556 -0.166 0.000 0.296 34 H C 2.125 177.498 175.328 0.075 0.000 1.062 34 H CA 1.120 57.220 56.048 0.087 0.000 1.350 34 H CB -0.187 29.603 29.762 0.047 0.000 1.403 34 H HN 0.408 nan 8.280 nan 0.000 0.533 35 K N 0.240 120.758 120.400 0.197 0.000 2.103 35 K HA -0.123 4.098 4.320 -0.165 0.000 0.204 35 K C 2.090 178.836 176.600 0.242 0.000 1.052 35 K CA 0.720 57.094 56.287 0.145 0.000 0.945 35 K CB -0.129 32.486 32.500 0.192 0.000 0.722 35 K HN 0.200 nan 8.250 nan 0.000 0.443 36 Y N 2.836 123.234 120.300 0.163 0.000 2.097 36 Y HA -0.266 4.185 4.550 -0.166 0.000 0.282 36 Y C 1.749 177.732 175.900 0.138 0.000 1.152 36 Y CA 1.641 59.840 58.100 0.165 0.000 1.136 36 Y CB -0.415 38.090 38.460 0.075 0.000 0.975 36 Y HN 0.050 nan 8.280 nan 0.000 0.498 37 N N 0.762 119.427 118.700 -0.059 0.000 2.166 37 N HA -0.181 4.461 4.740 -0.165 0.000 0.186 37 N C 2.002 177.444 175.510 -0.114 0.000 1.019 37 N CA 1.406 54.357 53.050 -0.166 0.000 0.856 37 N CB -0.722 37.790 38.487 0.041 0.000 0.993 37 N HN 0.578 nan 8.380 nan 0.000 0.426 38 A N 0.704 123.489 122.820 -0.058 0.000 1.858 38 A HA -0.166 4.056 4.320 -0.165 0.000 0.216 38 A C 1.951 179.452 177.584 -0.137 0.000 1.190 38 A CA 1.150 53.116 52.037 -0.118 0.000 0.617 38 A CB -1.037 17.852 19.000 -0.185 0.000 0.827 38 A HN 0.243 nan 8.150 nan 0.000 0.443 39 Y N 0.059 120.315 120.300 -0.073 0.000 2.165 39 Y HA -0.188 4.263 4.550 -0.166 0.000 0.286 39 Y C 2.712 178.538 175.900 -0.124 0.000 1.155 39 Y CA 1.713 59.768 58.100 -0.076 0.000 1.164 39 Y CB -0.309 38.126 38.460 -0.041 0.000 0.978 39 Y HN 0.222 nan 8.280 nan 0.000 0.513 40 R N 0.141 120.600 120.500 -0.067 0.000 2.073 40 R HA -0.202 4.040 4.340 -0.165 0.000 0.234 40 R C 2.292 178.545 176.300 -0.078 0.000 1.134 40 R CA 1.621 57.636 56.100 -0.142 0.000 0.952 40 R CB -0.386 29.716 30.300 -0.330 0.000 0.850 40 R HN 0.312 nan 8.270 nan 0.000 0.433 41 K N 0.585 120.938 120.400 -0.078 0.000 2.057 41 K HA -0.124 4.097 4.320 -0.165 0.000 0.207 41 K C 2.064 178.642 176.600 -0.037 0.000 1.049 41 K CA 1.448 57.703 56.287 -0.052 0.000 0.931 41 K CB -0.087 32.381 32.500 -0.054 0.000 0.714 41 K HN 0.141 nan 8.250 nan 0.000 0.440 42 A N 0.986 123.786 122.820 -0.034 0.000 1.902 42 A HA -0.093 4.128 4.320 -0.165 0.000 0.217 42 A C 2.319 179.897 177.584 -0.009 0.000 1.181 42 A CA 1.834 53.857 52.037 -0.024 0.000 0.623 42 A CB -0.789 18.203 19.000 -0.013 0.000 0.818 42 A HN 0.484 nan 8.150 nan 0.000 0.443 43 A N -0.680 122.143 122.820 0.004 0.000 1.902 43 A HA -0.061 4.160 4.320 -0.165 0.000 0.217 43 A C 2.457 180.040 177.584 -0.003 0.000 1.181 43 A CA 2.073 54.109 52.037 -0.001 0.000 0.623 43 A CB -0.844 18.154 19.000 -0.004 0.000 0.818 43 A HN 0.443 nan 8.150 nan 0.000 0.443 44 S N -0.879 114.816 115.700 -0.008 0.000 2.343 44 S HA -0.156 4.215 4.470 -0.165 0.000 0.219 44 S C 1.958 176.565 174.600 0.012 0.000 1.033 44 S CA 1.350 59.550 58.200 -0.001 0.000 1.014 44 S CB -0.713 62.483 63.200 -0.008 0.000 0.915 44 S HN 0.441 nan 8.310 nan 0.000 0.435 45 V N 2.007 121.923 119.914 0.003 0.000 2.380 45 V HA -0.171 3.850 4.120 -0.165 0.000 0.251 45 V C 1.798 177.908 176.094 0.028 0.000 1.063 45 V CA 1.674 63.981 62.300 0.010 0.000 1.055 45 V CB -0.446 31.368 31.823 -0.016 0.000 0.657 45 V HN 0.486 nan 8.190 nan 0.000 0.455 46 I N -0.024 120.554 120.570 0.013 0.000 2.353 46 I HA -0.113 3.958 4.170 -0.165 0.000 0.248 46 I C 2.647 178.820 176.117 0.094 0.000 1.119 46 I CA 1.170 62.493 61.300 0.039 0.000 1.417 46 I CB -0.598 37.404 38.000 0.003 0.000 1.078 46 I HN 0.369 nan 8.210 nan 0.000 0.421 47 A N 1.054 123.907 122.820 0.056 0.000 1.978 47 A HA -0.232 3.989 4.320 -0.165 0.000 0.220 47 A C 2.238 179.861 177.584 0.065 0.000 1.170 47 A CA 1.717 53.785 52.037 0.051 0.000 0.636 47 A CB -0.381 18.637 19.000 0.028 0.000 0.810 47 A HN 0.373 nan 8.150 nan 0.000 0.448 48 K N -2.105 118.342 120.400 0.078 0.000 2.314 48 K HA 0.046 4.267 4.320 -0.165 0.000 0.198 48 K C 0.203 176.874 176.600 0.117 0.000 1.045 48 K CA -0.020 56.312 56.287 0.076 0.000 0.988 48 K CB -0.088 32.452 32.500 0.066 0.000 0.783 48 K HN 0.571 nan 8.250 nan 0.000 0.484 49 Y N 4.603 124.910 120.300 0.011 0.000 2.804 49 Y HA -0.038 4.412 4.550 -0.166 0.000 0.338 49 Y C -1.680 174.217 175.900 -0.005 0.000 1.252 49 Y CA -1.648 56.468 58.100 0.028 0.000 1.576 49 Y CB 0.631 39.123 38.460 0.054 0.000 1.223 49 Y HN 0.036 nan 8.280 nan 0.000 0.536 50 P HA 0.071 nan 4.420 nan 0.000 0.235 50 P C -1.183 175.609 177.300 -0.846 0.000 1.725 50 P CA 0.807 63.618 63.100 -0.482 0.000 0.894 50 P CB 0.030 31.467 31.700 -0.438 0.000 1.704 51 H N -0.788 117.974 119.070 -0.513 0.000 3.046 51 H HA 0.264 4.721 4.556 -0.164 0.000 0.361 51 H C -0.562 174.701 175.328 -0.108 0.000 1.235 51 H CA -0.778 55.046 56.048 -0.374 0.000 1.146 51 H CB 2.235 31.656 29.762 -0.568 0.000 1.859 51 H HN -0.037 nan 8.280 nan 0.000 0.548 52 K N 2.737 123.216 120.400 0.131 0.000 2.285 52 K HA 0.281 4.502 4.320 -0.165 0.000 0.286 52 K C -0.050 176.672 176.600 0.203 0.000 1.072 52 K CA -0.416 55.962 56.287 0.151 0.000 0.913 52 K CB 0.216 32.779 32.500 0.104 0.000 1.067 52 K HN 0.405 nan 8.250 nan 0.000 0.479 53 I N 5.179 125.900 120.570 0.252 0.000 2.683 53 I HA -0.115 3.956 4.170 -0.165 0.000 0.286 53 I C 1.068 177.274 176.117 0.149 0.000 1.175 53 I CA 0.620 62.055 61.300 0.225 0.000 1.429 53 I CB 0.626 38.729 38.000 0.171 0.000 1.371 53 I HN 0.697 nan 8.210 nan 0.000 0.569 54 K N 3.509 123.979 120.400 0.118 0.000 2.367 54 K HA 0.134 4.355 4.320 -0.165 0.000 0.195 54 K C 0.105 176.748 176.600 0.072 0.000 1.060 54 K CA 0.183 56.521 56.287 0.085 0.000 1.022 54 K CB 0.463 33.001 32.500 0.064 0.000 0.894 54 K HN 0.806 nan 8.250 nan 0.000 0.540 55 S N -2.494 113.247 115.700 0.069 0.000 2.611 55 S HA 0.312 4.683 4.470 -0.165 0.000 0.268 55 S C 0.819 175.444 174.600 0.041 0.000 1.156 55 S CA -0.543 57.689 58.200 0.054 0.000 0.817 55 S CB 0.976 64.199 63.200 0.038 0.000 1.122 55 S HN 0.040 nan 8.310 nan 0.000 0.466 56 G N 0.718 109.540 108.800 0.037 0.000 2.422 56 G HA2 0.124 3.986 3.960 -0.165 0.000 0.218 56 G HA3 0.124 3.986 3.960 -0.165 0.000 0.218 56 G C 1.498 176.398 174.900 -0.001 0.000 1.146 56 G CA 1.033 46.145 45.100 0.020 0.000 0.769 56 G HN 1.372 nan 8.290 nan 0.000 0.547 57 A N 0.771 123.593 122.820 0.004 0.000 1.908 57 A HA -0.090 4.131 4.320 -0.165 0.000 0.218 57 A C 2.144 179.717 177.584 -0.017 0.000 1.181 57 A CA 2.079 54.113 52.037 -0.005 0.000 0.627 57 A CB -0.476 18.526 19.000 0.002 0.000 0.818 57 A HN 0.491 nan 8.150 nan 0.000 0.445 58 E N -0.241 119.953 120.200 -0.010 0.000 2.051 58 E HA -0.126 4.125 4.350 -0.165 0.000 0.192 58 E C 2.136 178.677 176.600 -0.099 0.000 0.991 58 E CA 1.047 57.434 56.400 -0.021 0.000 0.799 58 E CB -0.254 29.463 29.700 0.028 0.000 0.748 58 E HN 0.538 nan 8.360 nan 0.000 0.449 59 A N 1.296 124.056 122.820 -0.099 0.000 1.930 59 A HA -0.171 4.050 4.320 -0.165 0.000 0.217 59 A C 2.085 179.588 177.584 -0.134 0.000 1.175 59 A CA 1.476 53.416 52.037 -0.162 0.000 0.627 59 A CB -0.422 18.521 19.000 -0.095 0.000 0.815 59 A HN 0.171 nan 8.150 nan 0.000 0.443 60 K N 0.081 120.434 120.400 -0.079 0.000 2.281 60 K HA -0.138 4.083 4.320 -0.165 0.000 0.203 60 K C 1.623 178.182 176.600 -0.067 0.000 1.046 60 K CA 1.361 57.611 56.287 -0.062 0.000 0.938 60 K CB -0.121 32.356 32.500 -0.038 0.000 0.737 60 K HN 0.478 nan 8.250 nan 0.000 0.458 61 K N 0.270 120.622 120.400 -0.079 0.000 2.283 61 K HA -0.022 4.200 4.320 -0.165 0.000 0.202 61 K C 0.323 176.877 176.600 -0.076 0.000 1.048 61 K CA 0.401 56.649 56.287 -0.065 0.000 0.948 61 K CB -0.012 32.456 32.500 -0.053 0.000 0.742 61 K HN 0.139 nan 8.250 nan 0.000 0.458 62 L N 3.236 124.387 121.223 -0.120 0.000 2.371 62 L HA 0.170 4.411 4.340 -0.165 0.000 0.272 62 L C -2.064 174.764 176.870 -0.070 0.000 1.124 62 L CA -2.202 52.572 54.840 -0.109 0.000 0.816 62 L CB 0.197 42.152 42.059 -0.173 0.000 1.129 62 L HN -0.097 nan 8.230 nan 0.000 0.448 63 P HA 0.090 nan 4.420 nan 0.000 0.271 63 P C 0.631 177.905 177.300 -0.043 0.000 1.233 63 P CA 0.446 63.523 63.100 -0.037 0.000 0.764 63 P CB 1.282 32.968 31.700 -0.022 0.000 0.825 64 G N 2.065 110.835 108.800 -0.049 0.000 2.231 64 G HA2 -0.168 3.693 3.960 -0.165 0.000 0.206 64 G HA3 -0.168 3.693 3.960 -0.165 0.000 0.206 64 G C -0.259 174.599 174.900 -0.069 0.000 0.996 64 G CA -0.310 44.756 45.100 -0.057 0.000 0.645 64 G HN 0.507 nan 8.290 nan 0.000 0.498 65 V N 1.966 121.840 119.914 -0.067 0.000 2.333 65 V HA 0.727 4.748 4.120 -0.165 0.000 0.274 65 V C 1.035 177.092 176.094 -0.061 0.000 1.028 65 V CA 0.287 62.547 62.300 -0.067 0.000 0.851 65 V CB 0.904 32.683 31.823 -0.073 0.000 1.000 65 V HN 0.685 nan 8.190 nan 0.000 0.456 66 G N 2.932 111.695 108.800 -0.063 0.000 2.828 66 G HA2 0.377 4.238 3.960 -0.165 0.000 0.244 66 G HA3 0.377 4.238 3.960 -0.165 0.000 0.244 66 G C 0.926 175.804 174.900 -0.037 0.000 1.365 66 G CA 0.249 45.317 45.100 -0.052 0.000 1.041 66 G HN 0.489 nan 8.290 nan 0.000 0.560 67 T N 0.489 115.026 114.554 -0.029 0.000 2.746 67 T HA -0.087 4.164 4.350 -0.165 0.000 0.267 67 T C 2.448 177.145 174.700 -0.006 0.000 1.039 67 T CA 1.212 63.303 62.100 -0.015 0.000 1.142 67 T CB -0.112 68.749 68.868 -0.012 0.000 0.866 67 T HN 0.217 nan 8.240 nan 0.000 0.444 68 K N 0.949 121.342 120.400 -0.011 0.000 2.026 68 K HA 0.091 4.312 4.320 -0.165 0.000 0.208 68 K C 2.241 178.859 176.600 0.030 0.000 1.048 68 K CA 1.082 57.375 56.287 0.009 0.000 0.929 68 K CB -0.698 31.800 32.500 -0.003 0.000 0.713 68 K HN 0.388 nan 8.250 nan 0.000 0.439 69 I N 1.002 121.579 120.570 0.011 0.000 2.394 69 I HA -0.234 3.837 4.170 -0.165 0.000 0.251 69 I C 2.352 178.489 176.117 0.033 0.000 1.136 69 I CA 0.832 62.157 61.300 0.043 0.000 1.425 69 I CB -0.280 37.728 38.000 0.013 0.000 1.079 69 I HN 0.051 nan 8.210 nan 0.000 0.425 70 A N 0.639 123.467 122.820 0.013 0.000 1.902 70 A HA -0.219 4.002 4.320 -0.165 0.000 0.217 70 A C 2.206 179.810 177.584 0.033 0.000 1.181 70 A CA 1.617 53.662 52.037 0.014 0.000 0.623 70 A CB -0.515 18.486 19.000 0.001 0.000 0.818 70 A HN 0.427 nan 8.150 nan 0.000 0.443 71 E N -0.179 120.042 120.200 0.035 0.000 2.077 71 E HA -0.193 4.058 4.350 -0.165 0.000 0.193 71 E C 2.055 178.693 176.600 0.064 0.000 0.989 71 E CA 1.363 57.789 56.400 0.044 0.000 0.800 71 E CB -0.162 29.561 29.700 0.039 0.000 0.746 71 E HN 0.583 nan 8.360 nan 0.000 0.452 72 K N 0.523 120.967 120.400 0.074 0.000 2.097 72 K HA -0.095 4.126 4.320 -0.165 0.000 0.206 72 K C 2.126 178.796 176.600 0.117 0.000 1.049 72 K CA 0.897 57.241 56.287 0.095 0.000 0.933 72 K CB -0.051 32.511 32.500 0.103 0.000 0.717 72 K HN 0.115 nan 8.250 nan 0.000 0.442 73 I N 1.357 121.983 120.570 0.094 0.000 2.226 73 I HA -0.284 3.787 4.170 -0.165 0.000 0.245 73 I C 1.751 177.964 176.117 0.159 0.000 1.100 73 I CA 1.158 62.529 61.300 0.118 0.000 1.374 73 I CB -0.258 37.782 38.000 0.067 0.000 1.057 73 I HN 0.175 nan 8.210 nan 0.000 0.413 74 D N 0.579 121.042 120.400 0.105 0.000 2.104 74 D HA -0.253 4.289 4.640 -0.165 0.000 0.194 74 D C 1.976 178.333 176.300 0.095 0.000 0.994 74 D CA 1.414 55.467 54.000 0.087 0.000 0.830 74 D CB -0.243 40.592 40.800 0.057 0.000 0.959 74 D HN 0.438 nan 8.370 nan 0.000 0.452 75 E N -0.238 120.024 120.200 0.103 0.000 2.058 75 E HA -0.200 4.051 4.350 -0.165 0.000 0.194 75 E C 2.151 178.818 176.600 0.112 0.000 0.997 75 E CA 0.691 57.146 56.400 0.091 0.000 0.801 75 E CB -0.266 29.488 29.700 0.091 0.000 0.746 75 E HN 0.220 nan 8.360 nan 0.000 0.450 76 F N 1.237 121.201 119.950 0.023 0.000 2.095 76 F HA -0.181 4.248 4.527 -0.164 0.000 0.298 76 F C 1.992 177.806 175.800 0.024 0.000 1.104 76 F CA 1.408 59.422 58.000 0.024 0.000 1.232 76 F CB -0.114 38.903 39.000 0.029 0.000 0.987 76 F HN 0.015 nan 8.300 nan 0.000 0.475 77 L N -0.222 121.086 121.223 0.141 0.000 2.083 77 L HA -0.192 4.049 4.340 -0.165 0.000 0.209 77 L C 2.609 179.445 176.870 -0.058 0.000 1.083 77 L CA 1.203 56.065 54.840 0.037 0.000 0.752 77 L CB -0.979 41.149 42.059 0.116 0.000 0.899 77 L HN 0.283 nan 8.230 nan 0.000 0.433 78 A N -0.985 121.815 122.820 -0.034 0.000 2.132 78 A HA -0.049 4.172 4.320 -0.165 0.000 0.213 78 A C 2.050 179.591 177.584 -0.072 0.000 1.154 78 A CA 1.369 53.382 52.037 -0.040 0.000 0.753 78 A CB -0.285 18.710 19.000 -0.009 0.000 0.826 78 A HN 0.467 nan 8.150 nan 0.000 0.469 79 T N -6.571 107.916 114.554 -0.112 0.000 3.016 79 T HA 0.415 4.667 4.350 -0.165 0.000 0.271 79 T C 1.341 175.919 174.700 -0.203 0.000 0.968 79 T CA 1.104 63.134 62.100 -0.116 0.000 0.891 79 T CB 0.243 69.075 68.868 -0.059 0.000 1.149 79 T HN 1.610 nan 8.240 nan 0.000 0.524 80 G N 2.393 110.946 108.800 -0.413 0.000 2.168 80 G HA2 -0.270 3.591 3.960 -0.165 0.000 0.263 80 G HA3 -0.270 3.591 3.960 -0.165 0.000 0.263 80 G C -0.079 174.545 174.900 -0.460 0.000 0.977 80 G CA 0.865 45.583 45.100 -0.637 0.000 0.659 80 G HN 1.044 nan 8.290 nan 0.000 0.533 81 K N -2.109 118.170 120.400 -0.203 0.000 2.507 81 K HA 0.834 5.055 4.320 -0.165 0.000 0.284 81 K C -1.851 174.850 176.600 0.168 0.000 1.038 81 K CA -1.379 54.953 56.287 0.076 0.000 0.903 81 K CB 1.387 33.905 32.500 0.029 0.000 1.531 81 K HN 0.511 nan 8.250 nan 0.000 0.430 82 L N 1.843 123.160 121.223 0.157 0.000 2.404 82 L HA 0.448 4.689 4.340 -0.165 0.000 0.272 82 L C 0.972 177.876 176.870 0.056 0.000 0.980 82 L CA -0.330 54.580 54.840 0.116 0.000 0.836 82 L CB 1.692 43.822 42.059 0.118 0.000 1.238 82 L HN 0.747 nan 8.230 nan 0.000 0.408 83 R N 2.340 122.862 120.500 0.037 0.000 2.096 83 R HA -0.189 4.052 4.340 -0.165 0.000 0.240 83 R C 1.272 177.568 176.300 -0.006 0.000 1.139 83 R CA 2.083 58.191 56.100 0.014 0.000 0.952 83 R CB -0.070 30.237 30.300 0.011 0.000 0.854 83 R HN 0.602 nan 8.270 nan 0.000 0.436 84 K N 0.162 120.556 120.400 -0.009 0.000 2.147 84 K HA -0.141 4.081 4.320 -0.165 0.000 0.205 84 K C 2.009 178.556 176.600 -0.089 0.000 1.049 84 K CA 0.881 57.142 56.287 -0.043 0.000 0.936 84 K CB -0.133 32.349 32.500 -0.030 0.000 0.722 84 K HN 0.025 nan 8.250 nan 0.000 0.446 85 L N 1.614 122.801 121.223 -0.060 0.000 2.095 85 L HA -0.103 4.138 4.340 -0.165 0.000 0.204 85 L C 2.057 178.891 176.870 -0.060 0.000 1.080 85 L CA 1.733 56.526 54.840 -0.078 0.000 0.759 85 L CB -0.357 41.701 42.059 -0.001 0.000 0.914 85 L HN 0.080 nan 8.230 nan 0.000 0.439 86 E N -0.254 119.936 120.200 -0.016 0.000 2.058 86 E HA -0.284 3.968 4.350 -0.165 0.000 0.194 86 E C 2.173 178.754 176.600 -0.032 0.000 0.997 86 E CA 1.163 57.560 56.400 -0.005 0.000 0.801 86 E CB -0.174 29.531 29.700 0.007 0.000 0.746 86 E HN 0.259 nan 8.360 nan 0.000 0.450 87 K N 1.047 121.416 120.400 -0.052 0.000 2.026 87 K HA -0.109 4.112 4.320 -0.165 0.000 0.208 87 K C 2.054 178.591 176.600 -0.105 0.000 1.048 87 K CA 0.644 56.893 56.287 -0.063 0.000 0.929 87 K CB -0.575 31.890 32.500 -0.058 0.000 0.713 87 K HN 0.044 nan 8.250 nan 0.000 0.439 88 I N 1.030 121.482 120.570 -0.198 0.000 2.361 88 I HA -0.187 3.884 4.170 -0.165 0.000 0.251 88 I C 1.806 177.773 176.117 -0.251 0.000 1.133 88 I CA 1.331 62.422 61.300 -0.348 0.000 1.413 88 I CB -0.108 37.442 38.000 -0.750 0.000 1.073 88 I HN 0.131 nan 8.210 nan 0.000 0.424 89 R N 0.066 120.489 120.500 -0.129 0.000 2.096 89 R HA -0.193 4.049 4.340 -0.165 0.000 0.235 89 R C 2.017 178.341 176.300 0.040 0.000 1.127 89 R CA 1.661 57.785 56.100 0.040 0.000 0.968 89 R CB -0.401 29.937 30.300 0.064 0.000 0.861 89 R HN 0.642 nan 8.270 nan 0.000 0.440 90 Q N 0.469 120.270 119.800 0.001 0.000 2.444 90 Q HA 0.021 4.263 4.340 -0.165 0.000 0.206 90 Q C -0.096 175.907 176.000 0.006 0.000 0.948 90 Q CA 0.335 56.141 55.803 0.006 0.000 0.946 90 Q CB 0.246 28.983 28.738 -0.002 0.000 1.027 90 Q HN 0.087 nan 8.270 nan 0.000 0.513 91 D N 1.285 121.684 120.400 -0.001 0.000 2.338 91 D HA -0.037 4.504 4.640 -0.165 0.000 0.255 91 D C -0.098 176.226 176.300 0.040 0.000 1.237 91 D CA 0.036 54.041 54.000 0.007 0.000 0.883 91 D CB 1.120 41.910 40.800 -0.017 0.000 1.087 91 D HN 0.196 nan 8.370 nan 0.000 0.485 92 D N 2.594 123.013 120.400 0.032 0.000 2.103 92 D HA -0.208 4.333 4.640 -0.165 0.000 0.190 92 D C 1.485 177.821 176.300 0.060 0.000 0.997 92 D CA 1.919 55.942 54.000 0.038 0.000 0.833 92 D CB 0.353 41.167 40.800 0.024 0.000 0.961 92 D HN 0.346 nan 8.370 nan 0.000 0.447 93 T N -0.988 113.600 114.554 0.058 0.000 2.674 93 T HA -0.114 4.137 4.350 -0.165 0.000 0.265 93 T C 2.170 176.935 174.700 0.109 0.000 1.039 93 T CA 1.612 63.756 62.100 0.072 0.000 1.150 93 T CB -0.473 68.429 68.868 0.056 0.000 0.864 93 T HN 0.069 nan 8.240 nan 0.000 0.427 94 S N 1.656 117.428 115.700 0.120 0.000 2.368 94 S HA -0.126 4.245 4.470 -0.165 0.000 0.225 94 S C 2.520 177.318 174.600 0.329 0.000 1.030 94 S CA 1.429 59.750 58.200 0.202 0.000 0.999 94 S CB -0.440 62.847 63.200 0.146 0.000 0.844 94 S HN 0.739 nan 8.310 nan 0.000 0.459 95 S N 1.469 117.338 115.700 0.282 0.000 2.383 95 S HA -0.021 4.350 4.470 -0.165 0.000 0.227 95 S C 1.923 176.654 174.600 0.217 0.000 1.026 95 S CA 1.211 59.593 58.200 0.303 0.000 0.981 95 S CB -0.498 62.831 63.200 0.215 0.000 0.818 95 S HN 0.348 nan 8.310 nan 0.000 0.472 96 S N 2.015 117.818 115.700 0.172 0.000 2.368 96 S HA 0.148 4.520 4.470 -0.165 0.000 0.224 96 S C 1.800 176.522 174.600 0.202 0.000 1.029 96 S CA 1.231 59.539 58.200 0.180 0.000 0.988 96 S CB -0.518 62.755 63.200 0.121 0.000 0.838 96 S HN 0.507 nan 8.310 nan 0.000 0.462 97 I N 2.311 122.976 120.570 0.159 0.000 2.163 97 I HA -0.244 3.827 4.170 -0.165 0.000 0.243 97 I C 2.577 178.747 176.117 0.088 0.000 1.085 97 I CA 1.152 62.527 61.300 0.124 0.000 1.347 97 I CB -0.514 37.553 38.000 0.111 0.000 1.044 97 I HN 0.406 nan 8.210 nan 0.000 0.408 98 N N 0.948 119.695 118.700 0.078 0.000 2.104 98 N HA -0.256 4.385 4.740 -0.165 0.000 0.190 98 N C 2.112 177.619 175.510 -0.006 0.000 1.024 98 N CA 1.568 54.582 53.050 -0.061 0.000 0.853 98 N CB -0.076 38.223 38.487 -0.314 0.000 1.008 98 N HN 0.249 nan 8.380 nan 0.000 0.424 99 F N 1.993 121.931 119.950 -0.020 0.000 2.113 99 F HA -0.036 4.393 4.527 -0.164 0.000 0.297 99 F C 2.204 178.040 175.800 0.061 0.000 1.103 99 F CA 1.005 59.019 58.000 0.022 0.000 1.248 99 F CB -0.561 38.454 39.000 0.026 0.000 0.999 99 F HN -0.025 nan 8.300 nan 0.000 0.475 100 L N 0.289 121.438 121.223 -0.124 0.000 2.129 100 L HA -0.251 3.990 4.340 -0.165 0.000 0.212 100 L C 2.464 179.243 176.870 -0.152 0.000 1.087 100 L CA 1.857 56.584 54.840 -0.189 0.000 0.757 100 L CB -1.465 40.622 42.059 0.047 0.000 0.896 100 L HN 0.384 nan 8.230 nan 0.000 0.434 101 T N -3.261 111.231 114.554 -0.103 0.000 3.025 101 T HA -0.174 4.078 4.350 -0.165 0.000 0.270 101 T C 1.809 176.457 174.700 -0.087 0.000 1.126 101 T CA 0.633 62.687 62.100 -0.077 0.000 1.105 101 T CB -0.307 68.510 68.868 -0.084 0.000 0.884 101 T HN 0.308 nan 8.240 nan 0.000 0.522 102 R N 0.536 120.957 120.500 -0.132 0.000 2.285 102 R HA 0.141 4.382 4.340 -0.165 0.000 0.213 102 R C 0.123 176.432 176.300 0.014 0.000 1.068 102 R CA 0.113 56.156 56.100 -0.095 0.000 1.004 102 R CB -0.169 30.054 30.300 -0.128 0.000 0.873 102 R HN 0.329 nan 8.270 nan 0.000 0.467 103 V N 1.390 121.371 119.914 0.113 0.000 2.455 103 V HA 0.013 4.034 4.120 -0.165 0.000 0.273 103 V C 0.504 176.663 176.094 0.108 0.000 1.045 103 V CA -0.281 62.136 62.300 0.195 0.000 0.976 103 V CB 1.452 33.343 31.823 0.113 0.000 0.993 103 V HN 0.111 nan 8.190 nan 0.000 0.475 104 S N 4.157 119.967 115.700 0.183 0.000 2.537 104 S HA 0.414 4.785 4.470 -0.165 0.000 0.286 104 S C 1.324 175.967 174.600 0.072 0.000 1.299 104 S CA 0.768 59.092 58.200 0.206 0.000 1.067 104 S CB 0.099 63.576 63.200 0.462 0.000 0.864 104 S HN 1.697 nan 8.310 nan 0.000 0.494 105 G N 4.041 112.662 108.800 -0.300 0.000 2.258 105 G HA2 -0.198 3.663 3.960 -0.165 0.000 0.233 105 G HA3 -0.198 3.663 3.960 -0.165 0.000 0.233 105 G C 0.150 174.927 174.900 -0.204 0.000 1.006 105 G CA 0.063 44.793 45.100 -0.617 0.000 0.620 105 G HN 0.737 nan 8.290 nan 0.000 0.511 106 I N 2.701 123.232 120.570 -0.066 0.000 2.306 106 I HA 0.532 4.603 4.170 -0.165 0.000 0.288 106 I C 1.215 177.311 176.117 -0.036 0.000 1.036 106 I CA -0.072 61.234 61.300 0.010 0.000 1.221 106 I CB 0.948 39.008 38.000 0.101 0.000 1.385 106 I HN 0.214 nan 8.210 nan 0.000 0.472 107 G N 6.377 115.139 108.800 -0.063 0.000 2.568 107 G HA2 0.361 4.222 3.960 -0.165 0.000 0.293 107 G HA3 0.361 4.222 3.960 -0.165 0.000 0.293 107 G C -2.018 172.843 174.900 -0.065 0.000 1.347 107 G CA -1.031 44.022 45.100 -0.078 0.000 1.039 107 G HN 0.312 nan 8.290 nan 0.000 0.523 108 P HA -0.110 nan 4.420 nan 0.000 0.216 108 P C 2.215 179.483 177.300 -0.054 0.000 1.150 108 P CA 1.779 64.844 63.100 -0.058 0.000 0.837 108 P CB 0.195 31.855 31.700 -0.066 0.000 0.786 109 S N -0.969 114.688 115.700 -0.072 0.000 2.345 109 S HA -0.145 4.226 4.470 -0.165 0.000 0.220 109 S C 1.991 176.508 174.600 -0.139 0.000 1.031 109 S CA 1.421 59.568 58.200 -0.088 0.000 0.996 109 S CB -1.046 62.102 63.200 -0.087 0.000 0.882 109 S HN 0.067 nan 8.310 nan 0.000 0.445 110 A N 1.210 123.928 122.820 -0.170 0.000 1.930 110 A HA 0.227 4.448 4.320 -0.165 0.000 0.217 110 A C 2.411 179.831 177.584 -0.273 0.000 1.175 110 A CA 1.790 53.627 52.037 -0.333 0.000 0.627 110 A CB -1.262 17.593 19.000 -0.241 0.000 0.815 110 A HN 0.721 nan 8.150 nan 0.000 0.443 111 A N -0.246 122.559 122.820 -0.025 0.000 1.933 111 A HA -0.152 4.069 4.320 -0.165 0.000 0.218 111 A C 2.231 179.858 177.584 0.071 0.000 1.175 111 A CA 1.745 53.849 52.037 0.112 0.000 0.628 111 A CB -0.453 18.591 19.000 0.074 0.000 0.814 111 A HN 0.570 nan 8.150 nan 0.000 0.444 112 R N 0.038 120.535 120.500 -0.004 0.000 2.075 112 R HA -0.135 4.106 4.340 -0.165 0.000 0.232 112 R C 2.289 178.577 176.300 -0.020 0.000 1.126 112 R CA 1.802 57.904 56.100 0.003 0.000 0.963 112 R CB -0.279 30.014 30.300 -0.012 0.000 0.858 112 R HN 0.544 nan 8.270 nan 0.000 0.435 113 K N -0.289 120.042 120.400 -0.115 0.000 2.032 113 K HA -0.184 4.037 4.320 -0.165 0.000 0.209 113 K C 1.805 178.362 176.600 -0.073 0.000 1.048 113 K CA 1.753 57.944 56.287 -0.161 0.000 0.927 113 K CB -0.237 32.065 32.500 -0.330 0.000 0.712 113 K HN 0.080 nan 8.250 nan 0.000 0.441 114 F N 1.251 121.200 119.950 -0.001 0.000 2.069 114 F HA -0.179 4.249 4.527 -0.165 0.000 0.298 114 F C 2.426 178.231 175.800 0.008 0.000 1.113 114 F CA 0.899 58.900 58.000 0.001 0.000 1.214 114 F CB -0.958 38.041 39.000 -0.002 0.000 0.978 114 F HN -0.157 nan 8.300 nan 0.000 0.474 115 V N -0.041 120.001 119.914 0.213 0.000 2.490 115 V HA -0.256 3.765 4.120 -0.165 0.000 0.250 115 V C 1.889 178.036 176.094 0.089 0.000 1.061 115 V CA 1.912 64.291 62.300 0.131 0.000 1.064 115 V CB -0.592 31.299 31.823 0.112 0.000 0.670 115 V HN 0.245 nan 8.190 nan 0.000 0.461 116 D N 0.516 120.958 120.400 0.071 0.000 2.264 116 D HA -0.132 4.409 4.640 -0.165 0.000 0.208 116 D C 1.869 178.198 176.300 0.048 0.000 0.966 116 D CA 1.248 55.275 54.000 0.045 0.000 0.864 116 D CB -0.051 40.763 40.800 0.023 0.000 0.933 116 D HN 0.788 nan 8.370 nan 0.000 0.499 117 E N -0.850 119.393 120.200 0.071 0.000 2.451 117 E HA 0.320 4.571 4.350 -0.165 0.000 0.194 117 E C 1.015 177.654 176.600 0.064 0.000 1.027 117 E CA 0.322 56.763 56.400 0.067 0.000 0.914 117 E CB 0.268 30.018 29.700 0.083 0.000 1.054 117 E HN 0.051 nan 8.360 nan 0.000 0.461 118 G N 1.581 110.418 108.800 0.061 0.000 2.176 118 G HA2 -0.277 3.584 3.960 -0.165 0.000 0.253 118 G HA3 -0.277 3.584 3.960 -0.165 0.000 0.253 118 G C 0.180 175.102 174.900 0.038 0.000 0.979 118 G CA 0.141 45.267 45.100 0.043 0.000 0.641 118 G HN 0.377 nan 8.290 nan 0.000 0.530 119 I N 0.741 121.349 120.570 0.063 0.000 2.291 119 I HA 0.315 4.386 4.170 -0.165 0.000 0.292 119 I C 1.080 177.217 176.117 0.033 0.000 1.064 119 I CA -0.120 61.188 61.300 0.014 0.000 1.269 119 I CB 1.104 39.089 38.000 -0.025 0.000 1.418 119 I HN 0.056 nan 8.210 nan 0.000 0.485 120 K N 3.230 123.637 120.400 0.012 0.000 2.440 120 K HA 0.165 4.386 4.320 -0.165 0.000 0.207 120 K C 0.307 176.940 176.600 0.055 0.000 1.112 120 K CA 0.133 56.449 56.287 0.047 0.000 1.036 120 K CB 1.033 33.556 32.500 0.038 0.000 0.935 120 K HN 0.703 nan 8.250 nan 0.000 0.564 121 T N -3.085 111.469 114.554 0.000 0.000 2.864 121 T HA 0.373 4.624 4.350 -0.165 0.000 0.289 121 T C 1.042 175.720 174.700 -0.037 0.000 1.082 121 T CA -0.886 61.215 62.100 0.002 0.000 1.009 121 T CB 1.162 69.981 68.868 -0.083 0.000 1.234 121 T HN -0.153 nan 8.240 nan 0.000 0.526 122 L N 0.678 121.876 121.223 -0.042 0.000 2.083 122 L HA -0.084 4.157 4.340 -0.165 0.000 0.209 122 L C 2.904 179.683 176.870 -0.153 0.000 1.083 122 L CA 1.426 56.168 54.840 -0.163 0.000 0.752 122 L CB -0.619 41.287 42.059 -0.256 0.000 0.899 122 L HN 0.764 nan 8.230 nan 0.000 0.433 123 E N -0.034 120.094 120.200 -0.121 0.000 2.110 123 E HA -0.223 4.028 4.350 -0.165 0.000 0.193 123 E C 1.465 178.003 176.600 -0.105 0.000 0.988 123 E CA 1.270 57.607 56.400 -0.105 0.000 0.804 123 E CB -0.565 29.083 29.700 -0.086 0.000 0.745 123 E HN 0.509 nan 8.360 nan 0.000 0.458 124 D N 1.173 121.510 120.400 -0.105 0.000 2.144 124 D HA -0.045 4.496 4.640 -0.165 0.000 0.200 124 D C 2.329 178.535 176.300 -0.157 0.000 0.978 124 D CA 0.575 54.510 54.000 -0.108 0.000 0.833 124 D CB -0.232 40.513 40.800 -0.091 0.000 0.961 124 D HN 0.173 nan 8.370 nan 0.000 0.470 125 L N 0.490 121.589 121.223 -0.207 0.000 2.046 125 L HA -0.113 4.128 4.340 -0.165 0.000 0.208 125 L C 2.598 179.349 176.870 -0.198 0.000 1.077 125 L CA 1.011 55.683 54.840 -0.280 0.000 0.747 125 L CB -0.234 41.637 42.059 -0.314 0.000 0.896 125 L HN -0.064 nan 8.230 nan 0.000 0.432 126 R N 0.778 121.182 120.500 -0.160 0.000 2.127 126 R HA -0.168 4.073 4.340 -0.165 0.000 0.238 126 R C 1.766 178.005 176.300 -0.101 0.000 1.134 126 R CA 1.404 57.427 56.100 -0.127 0.000 0.975 126 R CB -0.175 30.056 30.300 -0.115 0.000 0.865 126 R HN 0.482 nan 8.270 nan 0.000 0.447 127 K N -0.551 119.792 120.400 -0.095 0.000 2.410 127 K HA 0.122 4.343 4.320 -0.165 0.000 0.200 127 K C 0.240 176.801 176.600 -0.065 0.000 1.023 127 K CA 0.184 56.429 56.287 -0.071 0.000 1.149 127 K CB 0.451 32.915 32.500 -0.059 0.000 0.859 127 K HN -0.023 nan 8.250 nan 0.000 0.514 128 N N 1.993 120.642 118.700 -0.085 0.000 2.588 128 N HA -0.017 4.624 4.740 -0.165 0.000 0.298 128 N C -0.015 175.457 175.510 -0.062 0.000 1.718 128 N CA 0.051 53.061 53.050 -0.067 0.000 0.888 128 N CB 1.144 39.580 38.487 -0.084 0.000 1.389 128 N HN 0.375 nan 8.380 nan 0.000 0.491 129 E N 1.683 121.851 120.200 -0.054 0.000 2.130 129 E HA -0.225 4.026 4.350 -0.165 0.000 0.196 129 E C 1.162 177.762 176.600 -0.000 0.000 0.998 129 E CA 1.715 58.092 56.400 -0.038 0.000 0.806 129 E CB 0.188 29.866 29.700 -0.036 0.000 0.738 129 E HN 0.343 nan 8.360 nan 0.000 0.459 130 D N 0.497 120.902 120.400 0.008 0.000 2.265 130 D HA -0.215 4.326 4.640 -0.165 0.000 0.208 130 D C 1.251 177.583 176.300 0.053 0.000 0.977 130 D CA 1.008 55.024 54.000 0.027 0.000 0.871 130 D CB -0.203 40.609 40.800 0.021 0.000 0.925 130 D HN 0.253 nan 8.370 nan 0.000 0.485 131 K N -0.297 120.146 120.400 0.071 0.000 2.404 131 K HA 0.234 4.455 4.320 -0.165 0.000 0.194 131 K C 0.466 177.196 176.600 0.218 0.000 1.023 131 K CA -0.080 56.297 56.287 0.150 0.000 1.094 131 K CB 0.719 33.349 32.500 0.216 0.000 0.841 131 K HN 0.178 nan 8.250 nan 0.000 0.523 132 L N 2.656 123.960 121.223 0.135 0.000 2.309 132 L HA 0.205 4.446 4.340 -0.165 0.000 0.282 132 L C 0.100 177.040 176.870 0.117 0.000 1.036 132 L CA -1.104 53.826 54.840 0.150 0.000 0.806 132 L CB 1.011 43.101 42.059 0.052 0.000 1.220 132 L HN 0.152 nan 8.230 nan 0.000 0.429 133 N N -0.217 118.559 118.700 0.127 0.000 2.327 133 N HA -0.065 4.576 4.740 -0.165 0.000 0.257 133 N C 0.831 176.429 175.510 0.147 0.000 1.281 133 N CA -0.124 53.001 53.050 0.125 0.000 0.942 133 N CB 0.239 38.794 38.487 0.113 0.000 1.199 133 N HN 0.561 nan 8.380 nan 0.000 0.532 134 H N -1.439 117.679 119.070 0.080 0.000 2.319 134 H HA -0.185 4.272 4.556 -0.165 0.000 0.299 134 H C 1.937 177.335 175.328 0.116 0.000 1.092 134 H CA 2.451 58.544 56.048 0.075 0.000 1.302 134 H CB -0.501 29.296 29.762 0.057 0.000 1.373 134 H HN 0.817 nan 8.280 nan 0.000 0.497 135 H N -0.433 118.620 119.070 -0.028 0.000 2.319 135 H HA -0.140 4.317 4.556 -0.165 0.000 0.299 135 H C 2.278 177.575 175.328 -0.051 0.000 1.092 135 H CA 1.662 57.672 56.048 -0.064 0.000 1.302 135 H CB 0.178 29.952 29.762 0.020 0.000 1.373 135 H HN 0.505 nan 8.280 nan 0.000 0.497 136 Q N 0.003 119.921 119.800 0.196 0.000 2.124 136 Q HA -0.149 4.092 4.340 -0.165 0.000 0.202 136 Q C 2.459 178.480 176.000 0.036 0.000 0.977 136 Q CA 1.388 57.262 55.803 0.119 0.000 0.850 136 Q CB 0.026 28.828 28.738 0.107 0.000 0.901 136 Q HN 0.491 nan 8.270 nan 0.000 0.429 137 R N 0.177 120.663 120.500 -0.023 0.000 2.081 137 R HA -0.094 4.147 4.340 -0.165 0.000 0.235 137 R C 2.203 178.404 176.300 -0.165 0.000 1.131 137 R CA 1.237 57.280 56.100 -0.096 0.000 0.960 137 R CB -0.264 29.982 30.300 -0.089 0.000 0.856 137 R HN 0.277 nan 8.270 nan 0.000 0.436 138 I N -0.142 120.320 120.570 -0.180 0.000 2.252 138 I HA -0.144 3.928 4.170 -0.165 0.000 0.245 138 I C 2.559 178.595 176.117 -0.136 0.000 1.102 138 I CA 1.368 62.554 61.300 -0.189 0.000 1.385 138 I CB -0.639 37.286 38.000 -0.125 0.000 1.064 138 I HN 0.291 nan 8.210 nan 0.000 0.414 139 G N 1.181 110.010 108.800 0.048 0.000 2.442 139 G HA2 -0.263 3.598 3.960 -0.165 0.000 0.219 139 G HA3 -0.263 3.598 3.960 -0.165 0.000 0.219 139 G C 1.642 176.523 174.900 -0.032 0.000 1.141 139 G CA 0.718 45.882 45.100 0.107 0.000 0.763 139 G HN 0.248 nan 8.290 nan 0.000 0.554 140 L N 0.757 121.941 121.223 -0.064 0.000 2.005 140 L HA 0.137 4.378 4.340 -0.165 0.000 0.207 140 L C 2.621 179.373 176.870 -0.197 0.000 1.072 140 L CA 2.454 57.237 54.840 -0.095 0.000 0.744 140 L CB -0.740 41.237 42.059 -0.137 0.000 0.895 140 L HN 0.232 nan 8.230 nan 0.000 0.433 141 K N -1.325 118.860 120.400 -0.359 0.000 2.074 141 K HA -0.233 3.988 4.320 -0.165 0.000 0.209 141 K C 0.797 176.969 176.600 -0.713 0.000 1.048 141 K CA 1.950 57.881 56.287 -0.593 0.000 0.926 141 K CB -0.216 31.769 32.500 -0.859 0.000 0.713 141 K HN 0.441 nan 8.250 nan 0.000 0.444 142 Y N -0.567 119.458 120.300 -0.458 0.000 2.708 142 Y HA 0.122 4.573 4.550 -0.164 0.000 0.287 142 Y C 0.939 176.512 175.900 -0.545 0.000 1.145 142 Y CA -0.970 56.744 58.100 -0.643 0.000 1.249 142 Y CB -0.441 37.290 38.460 -1.214 0.000 1.152 142 Y HN 0.034 nan 8.280 nan 0.000 0.532 143 F N 1.150 120.927 119.950 -0.289 0.000 2.045 143 F HA -0.280 4.150 4.527 -0.163 0.000 0.297 143 F C 2.265 178.044 175.800 -0.035 0.000 1.114 143 F CA 2.361 60.278 58.000 -0.140 0.000 1.207 143 F CB -0.534 38.409 39.000 -0.095 0.000 0.964 143 F HN 0.202 nan 8.300 nan 0.000 0.486 144 G N -0.849 108.019 108.800 0.113 0.000 2.404 144 G HA2 -0.240 3.621 3.960 -0.165 0.000 0.215 144 G HA3 -0.240 3.621 3.960 -0.165 0.000 0.215 144 G C 1.349 176.274 174.900 0.042 0.000 1.174 144 G CA 0.938 46.077 45.100 0.064 0.000 0.780 144 G HN 0.343 nan 8.290 nan 0.000 0.537 145 D N 0.518 120.967 120.400 0.081 0.000 2.123 145 D HA -0.092 4.449 4.640 -0.165 0.000 0.196 145 D C 2.137 178.587 176.300 0.249 0.000 0.992 145 D CA 0.594 54.685 54.000 0.152 0.000 0.833 145 D CB -0.346 40.570 40.800 0.193 0.000 0.954 145 D HN 0.233 nan 8.370 nan 0.000 0.455 146 F N 1.312 121.258 119.950 -0.008 0.000 2.333 146 F HA -0.022 4.408 4.527 -0.162 0.000 0.300 146 F C 2.142 177.879 175.800 -0.105 0.000 1.083 146 F CA 0.533 58.498 58.000 -0.059 0.000 1.395 146 F CB -0.642 38.324 39.000 -0.058 0.000 1.056 146 F HN 0.094 nan 8.300 nan 0.000 0.529 147 E N -0.115 120.107 120.200 0.036 0.000 2.442 147 E HA -0.037 4.214 4.350 -0.165 0.000 0.195 147 E C 0.552 177.153 176.600 0.001 0.000 1.030 147 E CA 0.141 56.513 56.400 -0.046 0.000 0.869 147 E CB 0.164 29.771 29.700 -0.156 0.000 0.857 147 E HN 0.302 nan 8.360 nan 0.000 0.505 148 K N 1.385 121.808 120.400 0.038 0.000 2.237 148 K HA 0.249 4.470 4.320 -0.165 0.000 0.270 148 K C 0.282 176.903 176.600 0.034 0.000 1.015 148 K CA -0.173 56.139 56.287 0.042 0.000 0.949 148 K CB 1.143 33.681 32.500 0.063 0.000 0.976 148 K HN -0.102 nan 8.250 nan 0.000 0.472 149 R N 1.342 121.860 120.500 0.030 0.000 2.546 149 R HA 0.406 4.647 4.340 -0.165 0.000 0.266 149 R C -0.016 176.301 176.300 0.029 0.000 1.086 149 R CA -0.618 55.496 56.100 0.024 0.000 1.160 149 R CB 0.616 30.930 30.300 0.024 0.000 1.138 149 R HN 0.473 nan 8.270 nan 0.000 0.567 150 I N 2.535 123.117 120.570 0.020 0.000 2.330 150 I HA 0.281 4.352 4.170 -0.165 0.000 0.289 150 I C -2.216 173.922 176.117 0.034 0.000 1.001 150 I CA -2.562 58.748 61.300 0.017 0.000 1.193 150 I CB 1.728 39.718 38.000 -0.018 0.000 1.345 150 I HN 0.193 nan 8.210 nan 0.000 0.461 151 P HA 0.109 nan 4.420 nan 0.000 0.268 151 P C 0.580 177.920 177.300 0.067 0.000 1.205 151 P CA -0.344 62.791 63.100 0.058 0.000 0.771 151 P CB 0.721 32.461 31.700 0.066 0.000 0.858 152 R N 2.501 123.059 120.500 0.097 0.000 2.139 152 R HA -0.254 3.987 4.340 -0.165 0.000 0.243 152 R C 1.688 178.076 176.300 0.147 0.000 1.145 152 R CA 1.701 57.899 56.100 0.164 0.000 0.976 152 R CB -0.213 30.178 30.300 0.151 0.000 0.866 152 R HN 0.423 nan 8.270 nan 0.000 0.449 153 E N 0.865 121.119 120.200 0.090 0.000 2.110 153 E HA -0.182 4.069 4.350 -0.165 0.000 0.193 153 E C 1.399 178.017 176.600 0.031 0.000 0.988 153 E CA 1.708 58.149 56.400 0.068 0.000 0.804 153 E CB 0.025 29.761 29.700 0.061 0.000 0.745 153 E HN 0.459 nan 8.360 nan 0.000 0.458 154 E N -0.859 119.343 120.200 0.004 0.000 2.107 154 E HA -0.097 4.154 4.350 -0.165 0.000 0.191 154 E C 1.942 178.478 176.600 -0.107 0.000 0.982 154 E CA 0.843 57.191 56.400 -0.088 0.000 0.809 154 E CB -0.046 29.588 29.700 -0.111 0.000 0.756 154 E HN 0.293 nan 8.360 nan 0.000 0.459 155 M N 0.377 119.927 119.600 -0.084 0.000 2.159 155 M HA -0.143 4.238 4.480 -0.165 0.000 0.263 155 M C 2.273 178.431 176.300 -0.236 0.000 1.063 155 M CA 1.316 56.476 55.300 -0.234 0.000 1.110 155 M CB -0.695 31.728 32.600 -0.295 0.000 1.374 155 M HN 0.184 nan 8.290 nan 0.000 0.411 156 L N -0.490 120.737 121.223 0.007 0.000 2.017 156 L HA -0.250 3.991 4.340 -0.165 0.000 0.208 156 L C 2.534 179.389 176.870 -0.024 0.000 1.073 156 L CA 1.316 56.206 54.840 0.082 0.000 0.745 156 L CB -0.712 41.427 42.059 0.134 0.000 0.894 156 L HN 0.368 nan 8.230 nan 0.000 0.432 157 Q N -0.628 119.139 119.800 -0.054 0.000 2.124 157 Q HA -0.199 4.042 4.340 -0.165 0.000 0.202 157 Q C 2.295 178.214 176.000 -0.134 0.000 0.977 157 Q CA 1.472 57.224 55.803 -0.085 0.000 0.850 157 Q CB -0.143 28.534 28.738 -0.101 0.000 0.901 157 Q HN 0.513 nan 8.270 nan 0.000 0.429 158 M N 0.165 119.682 119.600 -0.139 0.000 2.132 158 M HA -0.230 4.151 4.480 -0.165 0.000 0.263 158 M C 2.359 178.499 176.300 -0.266 0.000 1.065 158 M CA 1.519 56.737 55.300 -0.136 0.000 1.122 158 M CB -0.180 32.403 32.600 -0.029 0.000 1.365 158 M HN 0.213 nan 8.290 nan 0.000 0.411 159 Q N 0.679 120.345 119.800 -0.223 0.000 2.050 159 Q HA -0.231 4.011 4.340 -0.165 0.000 0.202 159 Q C 1.343 177.246 176.000 -0.162 0.000 0.980 159 Q CA 1.905 57.597 55.803 -0.185 0.000 0.840 159 Q CB -0.012 28.667 28.738 -0.098 0.000 0.898 159 Q HN 0.407 nan 8.270 nan 0.000 0.424 160 D N 0.647 120.968 120.400 -0.131 0.000 2.126 160 D HA -0.216 4.325 4.640 -0.165 0.000 0.190 160 D C 1.923 178.111 176.300 -0.186 0.000 1.001 160 D CA 1.602 55.531 54.000 -0.117 0.000 0.841 160 D CB -0.357 40.389 40.800 -0.090 0.000 0.949 160 D HN 0.397 nan 8.370 nan 0.000 0.446 161 I N 0.382 120.774 120.570 -0.296 0.000 2.179 161 I HA -0.234 3.837 4.170 -0.165 0.000 0.242 161 I C 2.464 178.315 176.117 -0.443 0.000 1.088 161 I CA 0.647 61.696 61.300 -0.418 0.000 1.357 161 I CB -0.262 37.313 38.000 -0.708 0.000 1.051 161 I HN -0.087 nan 8.210 nan 0.000 0.409 162 V N 1.194 120.823 119.914 -0.475 0.000 2.295 162 V HA -0.263 3.758 4.120 -0.165 0.000 0.246 162 V C 2.406 178.376 176.094 -0.207 0.000 1.049 162 V CA 1.713 63.807 62.300 -0.344 0.000 1.024 162 V CB -0.537 31.127 31.823 -0.265 0.000 0.648 162 V HN 0.358 nan 8.190 nan 0.000 0.447 163 L N 0.294 121.427 121.223 -0.151 0.000 2.046 163 L HA -0.199 4.042 4.340 -0.165 0.000 0.208 163 L C 2.528 179.349 176.870 -0.081 0.000 1.077 163 L CA 2.009 56.798 54.840 -0.085 0.000 0.747 163 L CB -0.878 41.154 42.059 -0.044 0.000 0.896 163 L HN 0.494 nan 8.230 nan 0.000 0.432 164 N N 0.109 118.748 118.700 -0.102 0.000 2.058 164 N HA -0.208 4.433 4.740 -0.165 0.000 0.191 164 N C 1.705 177.164 175.510 -0.085 0.000 1.037 164 N CA 1.422 54.422 53.050 -0.083 0.000 0.848 164 N CB 0.165 38.595 38.487 -0.094 0.000 1.021 164 N HN 0.300 nan 8.380 nan 0.000 0.422 165 E N 0.644 120.767 120.200 -0.127 0.000 2.106 165 E HA -0.077 4.174 4.350 -0.165 0.000 0.192 165 E C 2.238 178.775 176.600 -0.105 0.000 0.984 165 E CA 0.405 56.734 56.400 -0.119 0.000 0.806 165 E CB -0.430 29.175 29.700 -0.159 0.000 0.750 165 E HN 0.243 nan 8.360 nan 0.000 0.458 166 V N 1.706 121.542 119.914 -0.130 0.000 2.295 166 V HA -0.253 3.768 4.120 -0.165 0.000 0.246 166 V C 2.556 178.657 176.094 0.012 0.000 1.049 166 V CA 2.003 64.214 62.300 -0.148 0.000 1.024 166 V CB -0.413 31.303 31.823 -0.179 0.000 0.648 166 V HN 0.223 nan 8.190 nan 0.000 0.447 167 K N 0.141 120.552 120.400 0.018 0.000 2.147 167 K HA -0.233 3.989 4.320 -0.165 0.000 0.205 167 K C 2.272 178.906 176.600 0.057 0.000 1.049 167 K CA 1.650 57.972 56.287 0.058 0.000 0.936 167 K CB -0.151 32.362 32.500 0.023 0.000 0.722 167 K HN 0.360 nan 8.250 nan 0.000 0.446 168 K N 0.350 120.763 120.400 0.021 0.000 2.097 168 K HA -0.109 4.112 4.320 -0.165 0.000 0.206 168 K C 1.815 178.441 176.600 0.043 0.000 1.049 168 K CA 1.325 57.621 56.287 0.015 0.000 0.933 168 K CB 0.097 32.588 32.500 -0.015 0.000 0.717 168 K HN 0.011 nan 8.250 nan 0.000 0.442 169 V N 0.657 120.614 119.914 0.072 0.000 2.307 169 V HA -0.141 3.880 4.120 -0.165 0.000 0.245 169 V C 0.754 176.956 176.094 0.180 0.000 1.045 169 V CA 1.554 63.929 62.300 0.126 0.000 1.024 169 V CB -0.230 31.694 31.823 0.168 0.000 0.651 169 V HN 0.433 nan 8.190 nan 0.000 0.449 170 D N -1.739 118.818 120.400 0.262 0.000 2.688 170 D HA 0.120 4.661 4.640 -0.165 0.000 0.210 170 D C 0.762 177.145 176.300 0.139 0.000 1.333 170 D CA 0.503 54.587 54.000 0.139 0.000 0.920 170 D CB 1.823 42.602 40.800 -0.034 0.000 1.554 170 D HN 0.141 nan 8.370 nan 0.000 0.579 171 S N 2.376 118.107 115.700 0.052 0.000 2.500 171 S HA -0.094 4.277 4.470 -0.165 0.000 0.239 171 S C 1.066 175.652 174.600 -0.022 0.000 0.989 171 S CA 0.713 58.930 58.200 0.028 0.000 0.951 171 S CB -0.026 63.178 63.200 0.008 0.000 0.759 171 S HN 0.559 nan 8.310 nan 0.000 0.523 172 E N -0.327 119.806 120.200 -0.112 0.000 2.442 172 E HA 0.100 4.351 4.350 -0.165 0.000 0.195 172 E C -0.485 175.922 176.600 -0.322 0.000 1.030 172 E CA -0.141 56.092 56.400 -0.278 0.000 0.869 172 E CB 0.030 29.449 29.700 -0.468 0.000 0.857 172 E HN 0.595 nan 8.360 nan 0.000 0.505 173 Y N 0.648 120.880 120.300 -0.112 0.000 2.511 173 Y HA 0.062 4.512 4.550 -0.167 0.000 0.347 173 Y C 0.661 176.506 175.900 -0.092 0.000 1.257 173 Y CA 0.432 58.505 58.100 -0.045 0.000 1.469 173 Y CB 0.457 38.940 38.460 0.038 0.000 1.353 173 Y HN -0.123 nan 8.280 nan 0.000 0.617 174 I N 2.251 122.870 120.570 0.082 0.000 2.468 174 I HA 0.512 4.583 4.170 -0.165 0.000 0.285 174 I C -0.798 175.323 176.117 0.007 0.000 1.039 174 I CA -0.760 60.525 61.300 -0.025 0.000 1.074 174 I CB 1.359 39.242 38.000 -0.196 0.000 1.228 174 I HN 0.586 nan 8.210 nan 0.000 0.436 175 A N 4.182 127.052 122.820 0.084 0.000 2.342 175 A HA 0.897 5.118 4.320 -0.165 0.000 0.323 175 A C -0.493 177.192 177.584 0.169 0.000 1.125 175 A CA -0.459 51.648 52.037 0.116 0.000 0.785 175 A CB 1.366 20.378 19.000 0.020 0.000 1.221 175 A HN 0.582 nan 8.150 nan 0.000 0.463 176 T N 1.791 116.471 114.554 0.211 0.000 2.881 176 T HA 0.394 4.645 4.350 -0.165 0.000 0.291 176 T C -0.644 174.132 174.700 0.127 0.000 0.990 176 T CA -0.350 61.856 62.100 0.178 0.000 0.976 176 T CB 1.291 70.275 68.868 0.194 0.000 0.970 176 T HN 0.437 nan 8.240 nan 0.000 0.438 177 V N 3.775 123.770 119.914 0.136 0.000 2.387 177 V HA 0.153 4.174 4.120 -0.165 0.000 0.260 177 V C 0.794 177.014 176.094 0.210 0.000 1.054 177 V CA -0.287 62.087 62.300 0.124 0.000 0.967 177 V CB -0.631 31.240 31.823 0.079 0.000 1.036 177 V HN 1.075 nan 8.190 nan 0.000 0.481 178 C N 3.621 123.007 119.300 0.144 0.000 1.735 178 C HA 0.924 5.285 4.460 -0.165 0.000 0.301 178 C C 1.348 176.443 174.990 0.175 0.000 3.001 178 C CA 0.362 59.475 59.018 0.159 0.000 1.848 178 C CB -0.070 27.758 27.740 0.145 0.000 2.299 178 C HN 1.247 nan 8.230 nan 0.000 0.308 179 G N 0.395 109.280 108.800 0.142 0.000 2.741 179 G HA2 -0.184 3.677 3.960 -0.165 0.000 0.222 179 G HA3 -0.184 3.677 3.960 -0.165 0.000 0.222 179 G C 0.755 175.720 174.900 0.107 0.000 1.364 179 G CA 0.601 45.773 45.100 0.120 0.000 0.866 179 G HN 1.563 nan 8.290 nan 0.000 0.555 180 S N -0.999 114.754 115.700 0.088 0.000 2.419 180 S HA -0.143 4.229 4.470 -0.165 0.000 0.235 180 S C 2.123 176.772 174.600 0.081 0.000 1.019 180 S CA 2.228 60.464 58.200 0.059 0.000 0.982 180 S CB -0.346 62.883 63.200 0.049 0.000 0.789 180 S HN 1.641 nan 8.310 nan 0.000 0.490 181 F N 2.967 122.913 119.950 -0.005 0.000 2.095 181 F HA -0.071 4.361 4.527 -0.160 0.000 0.298 181 F C 2.606 178.403 175.800 -0.006 0.000 1.104 181 F CA 1.817 59.813 58.000 -0.005 0.000 1.232 181 F CB -0.431 38.568 39.000 -0.002 0.000 0.987 181 F HN 0.137 nan 8.300 nan 0.000 0.475 182 R N 0.365 120.868 120.500 0.005 0.000 2.152 182 R HA -0.070 4.171 4.340 -0.165 0.000 0.232 182 R C 2.073 178.274 176.300 -0.166 0.000 1.117 182 R CA 1.191 57.222 56.100 -0.115 0.000 0.981 182 R CB -0.168 30.164 30.300 0.052 0.000 0.870 182 R HN 0.290 nan 8.270 nan 0.000 0.451 183 R N -0.960 119.468 120.500 -0.121 0.000 2.313 183 R HA 0.092 4.333 4.340 -0.165 0.000 0.199 183 R C 0.734 176.946 176.300 -0.148 0.000 0.958 183 R CA 0.655 56.678 56.100 -0.127 0.000 1.047 183 R CB 0.553 30.794 30.300 -0.098 0.000 0.955 183 R HN 0.468 nan 8.270 nan 0.000 0.481 184 G N 0.654 109.329 108.800 -0.210 0.000 2.131 184 G HA2 -0.279 3.582 3.960 -0.165 0.000 0.223 184 G HA3 -0.279 3.582 3.960 -0.165 0.000 0.223 184 G C 0.267 175.095 174.900 -0.120 0.000 0.990 184 G CA -0.082 44.893 45.100 -0.207 0.000 0.671 184 G HN 0.508 nan 8.290 nan 0.000 0.521 185 A N 0.013 122.791 122.820 -0.069 0.000 2.555 185 A HA 0.495 4.716 4.320 -0.165 0.000 0.233 185 A C 1.243 178.839 177.584 0.021 0.000 1.060 185 A CA 1.212 53.245 52.037 -0.006 0.000 0.759 185 A CB 0.195 19.213 19.000 0.031 0.000 0.995 185 A HN 0.538 nan 8.150 nan 0.000 0.506 186 E N 0.185 120.399 120.200 0.023 0.000 2.274 186 E HA -0.018 4.233 4.350 -0.165 0.000 0.194 186 E C 0.393 177.029 176.600 0.060 0.000 0.996 186 E CA 1.112 57.532 56.400 0.035 0.000 0.840 186 E CB -0.050 29.664 29.700 0.022 0.000 0.772 186 E HN 0.767 nan 8.360 nan 0.000 0.491 187 S N -1.013 114.726 115.700 0.066 0.000 2.565 187 S HA 0.570 4.941 4.470 -0.165 0.000 0.269 187 S C -0.675 173.969 174.600 0.072 0.000 1.153 187 S CA -1.025 57.216 58.200 0.069 0.000 0.835 187 S CB 2.355 65.583 63.200 0.047 0.000 1.122 187 S HN -0.084 nan 8.310 nan 0.000 0.462 188 S N -0.356 115.380 115.700 0.060 0.000 2.634 188 S HA 0.759 5.130 4.470 -0.165 0.000 0.296 188 S C 0.974 175.581 174.600 0.011 0.000 1.104 188 S CA -0.420 57.807 58.200 0.045 0.000 0.920 188 S CB 1.594 64.824 63.200 0.050 0.000 1.111 188 S HN 1.120 nan 8.310 nan 0.000 0.493 189 G N 0.223 109.022 108.800 -0.002 0.000 2.595 189 G HA2 0.302 4.163 3.960 -0.165 0.000 0.213 189 G HA3 0.302 4.163 3.960 -0.165 0.000 0.213 189 G C -0.165 174.698 174.900 -0.062 0.000 1.141 189 G CA 0.410 45.495 45.100 -0.025 0.000 0.806 189 G HN 0.755 nan 8.290 nan 0.000 0.530 190 D N -2.075 118.287 120.400 -0.063 0.000 2.851 190 D HA 0.364 4.905 4.640 -0.165 0.000 0.339 190 D C -0.812 175.435 176.300 -0.088 0.000 1.347 190 D CA -0.809 53.131 54.000 -0.100 0.000 0.888 190 D CB 0.662 41.387 40.800 -0.125 0.000 1.431 190 D HN -0.009 nan 8.370 nan 0.000 0.509 191 M N 0.530 120.072 119.600 -0.097 0.000 2.190 191 M HA 0.415 4.797 4.480 -0.165 0.000 0.312 191 M C -1.899 174.364 176.300 -0.063 0.000 0.990 191 M CA -0.538 54.705 55.300 -0.095 0.000 0.927 191 M CB 1.585 34.127 32.600 -0.097 0.000 1.571 191 M HN 0.368 nan 8.290 nan 0.000 0.427 192 D N 4.411 124.781 120.400 -0.051 0.000 2.381 192 D HA 0.470 5.011 4.640 -0.165 0.000 0.235 192 D C -1.574 174.702 176.300 -0.041 0.000 1.068 192 D CA -0.167 53.801 54.000 -0.054 0.000 0.832 192 D CB 1.643 42.414 40.800 -0.048 0.000 1.101 192 D HN 0.395 nan 8.370 nan 0.000 0.515 193 V N 4.482 124.372 119.914 -0.040 0.000 2.417 193 V HA 0.408 4.429 4.120 -0.165 0.000 0.291 193 V C -0.164 175.926 176.094 -0.005 0.000 1.024 193 V CA -0.818 61.475 62.300 -0.012 0.000 0.861 193 V CB 1.444 33.261 31.823 -0.010 0.000 0.985 193 V HN 0.424 nan 8.190 nan 0.000 0.436 194 L N 5.634 126.884 121.223 0.045 0.000 2.282 194 L HA 0.604 4.845 4.340 -0.165 0.000 0.288 194 L C -0.474 176.587 176.870 0.318 0.000 1.033 194 L CA 0.057 54.970 54.840 0.121 0.000 0.807 194 L CB 1.423 43.492 42.059 0.017 0.000 1.209 194 L HN 0.550 nan 8.230 nan 0.000 0.423 195 L N 2.827 124.233 121.223 0.304 0.000 2.354 195 L HA 0.857 5.098 4.340 -0.165 0.000 0.269 195 L C -0.201 176.789 176.870 0.200 0.000 1.005 195 L CA 0.253 55.218 54.840 0.209 0.000 0.819 195 L CB 2.275 44.367 42.059 0.055 0.000 1.311 195 L HN 0.629 nan 8.230 nan 0.000 0.423 196 T N 2.068 116.604 114.554 -0.030 0.000 2.787 196 T HA 0.516 4.767 4.350 -0.165 0.000 0.297 196 T C -2.068 172.716 174.700 0.141 0.000 1.221 196 T CA -0.412 61.666 62.100 -0.037 0.000 1.006 196 T CB 0.895 69.427 68.868 -0.561 0.000 1.328 196 T HN 0.745 nan 8.240 nan 0.000 0.509 197 H N 1.225 120.324 119.070 0.049 0.000 3.086 197 H HA 0.323 4.780 4.556 -0.165 0.000 0.353 197 H C -2.325 173.007 175.328 0.006 0.000 1.134 197 H CA -1.441 54.597 56.048 -0.017 0.000 1.248 197 H CB 2.687 32.398 29.762 -0.086 0.000 1.878 197 H HN 0.376 nan 8.280 nan 0.000 0.527 198 P HA -0.181 nan 4.420 nan 0.000 0.217 198 P C 1.157 178.549 177.300 0.153 0.000 1.148 198 P CA 1.715 64.819 63.100 0.006 0.000 0.828 198 P CB 0.145 31.786 31.700 -0.099 0.000 0.783 199 S N -2.084 113.831 115.700 0.358 0.000 2.555 199 S HA -0.049 4.322 4.470 -0.165 0.000 0.230 199 S C 0.507 175.260 174.600 0.256 0.000 0.978 199 S CA -0.170 58.175 58.200 0.243 0.000 0.934 199 S CB -0.949 62.349 63.200 0.162 0.000 0.766 199 S HN -0.001 nan 8.310 nan 0.000 0.533 200 F N 1.840 121.845 119.950 0.092 0.000 2.402 200 F HA 0.703 5.131 4.527 -0.165 0.000 0.355 200 F C -0.120 175.719 175.800 0.065 0.000 1.123 200 F CA -0.769 57.267 58.000 0.061 0.000 1.021 200 F CB 1.657 40.697 39.000 0.068 0.000 1.160 200 F HN 0.028 nan 8.300 nan 0.000 0.451 201 T N 2.758 117.144 114.554 -0.280 0.000 2.816 201 T HA 0.300 4.551 4.350 -0.165 0.000 0.299 201 T C 0.831 175.317 174.700 -0.357 0.000 1.230 201 T CA -0.104 61.802 62.100 -0.322 0.000 1.007 201 T CB 1.654 70.467 68.868 -0.093 0.000 1.289 201 T HN 0.496 nan 8.240 nan 0.000 0.508 202 S N 1.231 116.781 115.700 -0.251 0.000 2.378 202 S HA -0.151 4.220 4.470 -0.165 0.000 0.229 202 S C 0.416 174.963 174.600 -0.089 0.000 1.052 202 S CA 1.944 60.042 58.200 -0.170 0.000 1.084 202 S CB -0.368 62.770 63.200 -0.103 0.000 0.950 202 S HN 0.784 nan 8.310 nan 0.000 0.440 203 E N 1.172 121.340 120.200 -0.053 0.000 2.546 203 E HA 0.579 4.830 4.350 -0.165 0.000 0.227 203 E C -0.421 176.183 176.600 0.006 0.000 1.009 203 E CA -0.527 55.864 56.400 -0.015 0.000 0.813 203 E CB 0.678 30.370 29.700 -0.012 0.000 1.269 203 E HN 0.284 nan 8.360 nan 0.000 0.432 208 P HA -0.095 nan 4.420 nan 0.000 0.219 208 P C 0.490 177.744 177.300 -0.078 0.000 1.150 208 P CA 1.031 64.069 63.100 -0.103 0.000 0.814 208 P CB 0.353 32.007 31.700 -0.076 0.000 0.787 209 K N -0.770 119.586 120.400 -0.073 0.000 2.432 209 K HA 0.072 4.293 4.320 -0.165 0.000 0.196 209 K C 1.869 178.483 176.600 0.023 0.000 1.038 209 K CA 0.333 56.614 56.287 -0.011 0.000 0.986 209 K CB -0.365 32.121 32.500 -0.023 0.000 0.782 209 K HN 0.173 nan 8.250 nan 0.000 0.485 210 L N 0.528 121.720 121.223 -0.052 0.000 2.012 210 L HA -0.235 4.006 4.340 -0.165 0.000 0.210 210 L C 2.295 179.206 176.870 0.069 0.000 1.073 210 L CA 0.994 55.840 54.840 0.010 0.000 0.748 210 L CB -0.360 41.633 42.059 -0.110 0.000 0.891 210 L HN 0.226 nan 8.230 nan 0.000 0.431 211 L N -1.059 120.158 121.223 -0.009 0.000 2.068 211 L HA -0.196 4.045 4.340 -0.165 0.000 0.204 211 L C 2.668 179.514 176.870 -0.041 0.000 1.076 211 L CA 1.678 56.498 54.840 -0.032 0.000 0.753 211 L CB -0.973 41.080 42.059 -0.009 0.000 0.910 211 L HN 0.258 nan 8.230 nan 0.000 0.439 212 H N -0.112 118.918 119.070 -0.068 0.000 2.319 212 H HA -0.232 4.225 4.556 -0.165 0.000 0.297 212 H C 1.951 177.229 175.328 -0.083 0.000 1.097 212 H CA 2.449 58.457 56.048 -0.067 0.000 1.285 212 H CB 0.043 29.780 29.762 -0.041 0.000 1.368 212 H HN 0.543 nan 8.280 nan 0.000 0.495 213 Q N -0.151 119.643 119.800 -0.010 0.000 2.135 213 Q HA -0.100 4.141 4.340 -0.165 0.000 0.204 213 Q C 2.715 178.618 176.000 -0.161 0.000 0.981 213 Q CA 1.554 57.325 55.803 -0.054 0.000 0.856 213 Q CB 0.160 28.949 28.738 0.084 0.000 0.902 213 Q HN 0.307 nan 8.270 nan 0.000 0.425 214 V N -0.132 119.660 119.914 -0.204 0.000 2.323 214 V HA -0.204 3.817 4.120 -0.165 0.000 0.244 214 V C 2.211 178.114 176.094 -0.317 0.000 1.041 214 V CA 1.261 63.386 62.300 -0.292 0.000 1.025 214 V CB -0.363 31.214 31.823 -0.411 0.000 0.656 214 V HN 0.172 nan 8.190 nan 0.000 0.451 215 V N -0.190 119.490 119.914 -0.390 0.000 2.332 215 V HA -0.272 3.749 4.120 -0.165 0.000 0.248 215 V C 2.574 178.431 176.094 -0.396 0.000 1.055 215 V CA 2.034 64.023 62.300 -0.518 0.000 1.038 215 V CB -0.627 30.815 31.823 -0.634 0.000 0.651 215 V HN 0.584 nan 8.190 nan 0.000 0.450 216 E N -0.303 119.648 120.200 -0.414 0.000 2.058 216 E HA -0.309 3.942 4.350 -0.165 0.000 0.194 216 E C 2.285 178.753 176.600 -0.219 0.000 0.997 216 E CA 1.822 58.020 56.400 -0.337 0.000 0.801 216 E CB -0.156 29.297 29.700 -0.411 0.000 0.746 216 E HN 0.583 nan 8.360 nan 0.000 0.450 217 Q N 0.879 120.561 119.800 -0.196 0.000 2.124 217 Q HA -0.085 4.156 4.340 -0.165 0.000 0.202 217 Q C 2.166 178.081 176.000 -0.142 0.000 0.977 217 Q CA 1.096 56.812 55.803 -0.146 0.000 0.850 217 Q CB -0.300 28.363 28.738 -0.125 0.000 0.901 217 Q HN 0.263 nan 8.270 nan 0.000 0.429 218 L N -0.118 121.014 121.223 -0.152 0.000 2.201 218 L HA -0.183 4.058 4.340 -0.165 0.000 0.212 218 L C 2.365 179.207 176.870 -0.047 0.000 1.105 218 L CA 1.240 56.038 54.840 -0.072 0.000 0.775 218 L CB -0.278 41.751 42.059 -0.049 0.000 0.913 218 L HN 0.339 nan 8.230 nan 0.000 0.440 219 Q N -0.394 119.334 119.800 -0.121 0.000 2.187 219 Q HA -0.127 4.115 4.340 -0.165 0.000 0.199 219 Q C 2.098 177.960 176.000 -0.230 0.000 0.957 219 Q CA 0.811 56.545 55.803 -0.115 0.000 0.857 219 Q CB 0.103 28.782 28.738 -0.100 0.000 0.929 219 Q HN 0.423 nan 8.270 nan 0.000 0.453 220 K N 0.533 120.795 120.400 -0.231 0.000 2.097 220 K HA -0.093 4.128 4.320 -0.165 0.000 0.206 220 K C 1.804 178.138 176.600 -0.442 0.000 1.049 220 K CA 1.553 57.660 56.287 -0.301 0.000 0.933 220 K CB -0.013 32.387 32.500 -0.167 0.000 0.717 220 K HN 0.178 nan 8.250 nan 0.000 0.442 221 V N -1.481 118.277 119.914 -0.261 0.000 3.499 221 V HA 0.079 4.100 4.120 -0.165 0.000 0.308 221 V C -0.202 175.877 176.094 -0.025 0.000 1.319 221 V CA -0.194 62.029 62.300 -0.129 0.000 1.194 221 V CB -1.221 30.579 31.823 -0.038 0.000 1.072 221 V HN 0.350 nan 8.190 nan 0.000 0.426 222 H N -1.716 117.388 119.070 0.057 0.000 2.713 222 H HA -0.253 4.204 4.556 -0.165 0.000 0.311 222 H C 0.701 176.084 175.328 0.092 0.000 1.175 222 H CA 1.343 57.428 56.048 0.061 0.000 1.143 222 H CB -1.793 27.998 29.762 0.048 0.000 1.434 222 H HN 0.690 nan 8.280 nan 0.000 0.418 223 F N 0.556 120.501 119.950 -0.008 0.000 2.274 223 F HA 0.249 4.676 4.527 -0.166 0.000 0.288 223 F C 1.317 177.104 175.800 -0.021 0.000 1.069 223 F CA 0.245 58.226 58.000 -0.031 0.000 1.343 223 F CB 0.461 39.416 39.000 -0.075 0.000 1.089 223 F HN 0.075 nan 8.300 nan 0.000 0.517 224 I N 1.571 122.111 120.570 -0.049 0.000 2.371 224 I HA 0.091 4.163 4.170 -0.165 0.000 0.290 224 I C 1.151 177.271 176.117 0.005 0.000 1.028 224 I CA 0.328 61.575 61.300 -0.088 0.000 1.345 224 I CB 1.426 39.414 38.000 -0.020 0.000 1.407 224 I HN 0.234 nan 8.210 nan 0.000 0.501 225 T N 0.352 114.924 114.554 0.030 0.000 2.990 225 T HA 0.241 4.492 4.350 -0.165 0.000 0.249 225 T C 0.363 175.163 174.700 0.166 0.000 1.039 225 T CA -0.009 62.166 62.100 0.124 0.000 1.036 225 T CB 0.371 69.355 68.868 0.194 0.000 0.994 225 T HN 0.481 nan 8.240 nan 0.000 0.489 226 D N 0.412 120.915 120.400 0.171 0.000 2.609 226 D HA 0.376 4.917 4.640 -0.165 0.000 0.239 226 D C -1.376 175.045 176.300 0.201 0.000 1.229 226 D CA -0.417 53.701 54.000 0.197 0.000 0.808 226 D CB 2.456 43.384 40.800 0.214 0.000 1.448 226 D HN 0.003 nan 8.370 nan 0.000 0.433 227 T N 1.196 115.873 114.554 0.204 0.000 2.809 227 T HA 0.316 4.567 4.350 -0.165 0.000 0.284 227 T C 1.349 176.072 174.700 0.038 0.000 0.992 227 T CA -0.423 61.740 62.100 0.106 0.000 0.957 227 T CB 1.419 70.424 68.868 0.229 0.000 0.942 227 T HN 0.193 nan 8.240 nan 0.000 0.439 228 L N 1.916 123.009 121.223 -0.217 0.000 2.221 228 L HA 0.256 4.497 4.340 -0.165 0.000 0.202 228 L C 1.024 177.826 176.870 -0.114 0.000 1.074 228 L CA 0.216 54.905 54.840 -0.251 0.000 0.795 228 L CB 0.155 41.912 42.059 -0.504 0.000 0.960 228 L HN 0.720 nan 8.230 nan 0.000 0.458 229 S N -0.834 114.739 115.700 -0.211 0.000 2.543 229 S HA 0.504 4.875 4.470 -0.165 0.000 0.274 229 S C -0.965 173.547 174.600 -0.147 0.000 1.149 229 S CA -0.923 57.216 58.200 -0.101 0.000 0.866 229 S CB 2.484 65.655 63.200 -0.048 0.000 1.111 229 S HN 0.118 nan 8.310 nan 0.000 0.457 230 K N 1.095 121.501 120.400 0.009 0.000 2.588 230 K HA 0.625 4.846 4.320 -0.165 0.000 0.250 230 K C -0.235 176.429 176.600 0.108 0.000 0.972 230 K CA -0.379 55.984 56.287 0.126 0.000 0.821 230 K CB 1.342 34.005 32.500 0.272 0.000 1.249 230 K HN 1.029 nan 8.250 nan 0.000 0.442 231 G N 1.823 110.688 108.800 0.108 0.000 3.251 231 G HA2 0.220 4.082 3.960 -0.165 0.000 0.248 231 G HA3 0.220 4.082 3.960 -0.165 0.000 0.248 231 G C -0.232 174.712 174.900 0.074 0.000 1.320 231 G CA -0.496 44.651 45.100 0.077 0.000 0.982 231 G HN 0.649 nan 8.290 nan 0.000 0.575 232 E N -0.893 119.334 120.200 0.044 0.000 2.285 232 E HA -0.024 4.227 4.350 -0.165 0.000 0.194 232 E C 2.021 178.622 176.600 0.002 0.000 0.997 232 E CA 1.508 57.913 56.400 0.009 0.000 0.845 232 E CB 0.205 29.896 29.700 -0.015 0.000 0.782 232 E HN 0.503 nan 8.360 nan 0.000 0.491 233 T N -2.217 112.370 114.554 0.054 0.000 2.958 233 T HA 0.177 4.428 4.350 -0.165 0.000 0.256 233 T C 0.455 175.218 174.700 0.105 0.000 0.983 233 T CA -0.377 61.776 62.100 0.088 0.000 0.924 233 T CB 0.519 69.476 68.868 0.149 0.000 1.136 233 T HN -0.155 nan 8.240 nan 0.000 0.506 234 K N 0.227 120.688 120.400 0.101 0.000 2.482 234 K HA 0.575 4.796 4.320 -0.165 0.000 0.251 234 K C -2.185 174.496 176.600 0.135 0.000 0.936 234 K CA -1.051 55.297 56.287 0.101 0.000 0.791 234 K CB 2.057 34.598 32.500 0.069 0.000 1.213 234 K HN 0.172 nan 8.250 nan 0.000 0.428 235 F N 4.871 124.815 119.950 -0.010 0.000 2.495 235 F HA 0.572 4.998 4.527 -0.167 0.000 0.327 235 F C -1.221 174.562 175.800 -0.027 0.000 1.103 235 F CA -0.683 57.309 58.000 -0.014 0.000 0.949 235 F CB 1.461 40.446 39.000 -0.024 0.000 1.142 235 F HN 0.394 nan 8.300 nan 0.000 0.457 236 M N 5.950 124.974 119.600 -0.960 0.000 2.204 236 M HA 0.588 4.970 4.480 -0.165 0.000 0.293 236 M C -0.342 175.321 176.300 -1.061 0.000 0.994 236 M CA -0.452 54.422 55.300 -0.710 0.000 0.925 236 M CB 1.813 34.206 32.600 -0.346 0.000 1.577 236 M HN 0.839 nan 8.290 nan 0.000 0.439 237 G N 1.718 110.105 108.800 -0.689 0.000 2.846 237 G HA2 0.785 4.646 3.960 -0.165 0.000 0.299 237 G HA3 0.785 4.646 3.960 -0.165 0.000 0.299 237 G C -1.827 173.005 174.900 -0.113 0.000 1.242 237 G CA -0.483 44.398 45.100 -0.365 0.000 0.800 237 G HN 0.457 nan 8.290 nan 0.000 0.538 238 V N -0.131 119.789 119.914 0.010 0.000 2.735 238 V HA 0.649 4.670 4.120 -0.165 0.000 0.310 238 V C 0.057 176.085 176.094 -0.109 0.000 1.061 238 V CA -0.566 61.710 62.300 -0.039 0.000 0.913 238 V CB 0.960 32.794 31.823 0.020 0.000 1.005 238 V HN 1.372 nan 8.190 nan 0.000 0.428 239 C N 2.655 121.790 119.300 -0.275 0.000 3.154 239 C HA 0.951 5.313 4.460 -0.165 0.000 0.312 239 C C -0.922 173.716 174.990 -0.587 0.000 1.349 239 C CA -0.657 57.997 59.018 -0.607 0.000 1.518 239 C CB 1.629 28.663 27.740 -1.178 0.000 1.934 239 C HN 1.021 nan 8.230 nan 0.000 0.462 240 Q N 0.888 120.269 119.800 -0.698 0.000 2.327 240 Q HA 0.543 4.784 4.340 -0.165 0.000 0.265 240 Q C -1.777 174.072 176.000 -0.251 0.000 0.993 240 Q CA -0.510 55.011 55.803 -0.470 0.000 0.885 240 Q CB 1.682 30.069 28.738 -0.585 0.000 1.379 240 Q HN 0.892 nan 8.270 nan 0.000 0.408 241 L N 5.219 126.348 121.223 -0.157 0.000 2.456 241 L HA 0.352 4.593 4.340 -0.165 0.000 0.272 241 L C -1.809 175.100 176.870 0.066 0.000 1.189 241 L CA -1.482 53.322 54.840 -0.061 0.000 0.846 241 L CB 0.280 42.067 42.059 -0.453 0.000 1.111 241 L HN 0.532 nan 8.230 nan 0.000 0.475 242 P HA 0.051 nan 4.420 nan 0.000 0.271 242 P C -0.786 176.643 177.300 0.215 0.000 1.218 242 P CA -0.455 62.724 63.100 0.131 0.000 0.780 242 P CB 0.959 32.721 31.700 0.104 0.000 0.901 243 S N 2.074 117.868 115.700 0.158 0.000 2.565 243 S HA 0.292 4.663 4.470 -0.165 0.000 0.274 243 S C 0.243 174.889 174.600 0.077 0.000 1.309 243 S CA -0.700 57.570 58.200 0.117 0.000 1.043 243 S CB 0.756 63.968 63.200 0.019 0.000 0.939 243 S HN 0.274 nan 8.310 nan 0.000 0.504 244 K N 1.548 121.982 120.400 0.057 0.000 2.149 244 K HA 0.152 4.373 4.320 -0.165 0.000 0.245 244 K C -0.227 176.381 176.600 0.012 0.000 1.024 244 K CA -0.510 55.801 56.287 0.041 0.000 0.899 244 K CB 0.044 32.565 32.500 0.036 0.000 1.038 244 K HN 0.587 nan 8.250 nan 0.000 0.496 245 N N 2.644 121.352 118.700 0.013 0.000 2.411 245 N HA -0.058 4.584 4.740 -0.165 0.000 0.265 245 N C -0.747 174.760 175.510 -0.005 0.000 1.266 245 N CA 0.742 53.795 53.050 0.005 0.000 0.889 245 N CB 0.032 38.523 38.487 0.007 0.000 1.069 245 N HN 0.517 nan 8.380 nan 0.000 0.476 246 D N -0.631 119.764 120.400 -0.008 0.000 3.059 246 D HA -0.176 4.365 4.640 -0.165 0.000 0.220 246 D C -0.496 175.788 176.300 -0.026 0.000 1.169 246 D CA 1.076 55.067 54.000 -0.014 0.000 0.902 246 D CB -0.329 40.465 40.800 -0.010 0.000 1.116 246 D HN 0.564 nan 8.370 nan 0.000 0.417 247 E N 0.576 120.754 120.200 -0.037 0.000 2.250 247 E HA 0.297 4.548 4.350 -0.165 0.000 0.269 247 E C 0.570 177.116 176.600 -0.090 0.000 1.018 247 E CA -0.549 55.810 56.400 -0.069 0.000 0.873 247 E CB 1.423 31.069 29.700 -0.090 0.000 1.134 247 E HN 0.099 nan 8.360 nan 0.000 0.403 248 K N 1.289 121.618 120.400 -0.120 0.000 2.355 248 K HA -0.018 4.203 4.320 -0.165 0.000 0.270 248 K C 0.145 176.639 176.600 -0.176 0.000 1.003 248 K CA 0.037 56.253 56.287 -0.118 0.000 0.957 248 K CB 0.573 33.008 32.500 -0.110 0.000 0.939 248 K HN 0.409 nan 8.250 nan 0.000 0.482 249 E N 2.583 122.723 120.200 -0.099 0.000 2.384 249 E HA -0.041 4.210 4.350 -0.165 0.000 0.266 249 E C -0.908 175.639 176.600 -0.088 0.000 1.012 249 E CA -0.163 56.196 56.400 -0.068 0.000 0.901 249 E CB 0.421 30.126 29.700 0.010 0.000 0.967 249 E HN 0.327 nan 8.360 nan 0.000 0.435 250 Y N 4.455 124.734 120.300 -0.035 0.000 2.379 250 Y HA 0.116 4.568 4.550 -0.163 0.000 0.337 250 Y C -1.589 174.272 175.900 -0.065 0.000 1.238 250 Y CA -1.702 56.371 58.100 -0.045 0.000 1.405 250 Y CB 0.255 38.677 38.460 -0.063 0.000 1.310 250 Y HN 0.484 nan 8.280 nan 0.000 0.569 251 P HA 0.093 nan 4.420 nan 0.000 0.277 251 P C -1.169 176.138 177.300 0.012 0.000 1.240 251 P CA -0.249 62.921 63.100 0.116 0.000 0.798 251 P CB 0.723 32.500 31.700 0.128 0.000 0.979 252 H N 1.405 120.440 119.070 -0.058 0.000 2.732 252 H HA 0.277 4.735 4.556 -0.165 0.000 0.351 252 H C 0.834 176.112 175.328 -0.083 0.000 1.090 252 H CA 0.629 56.545 56.048 -0.221 0.000 1.431 252 H CB 0.400 29.728 29.762 -0.723 0.000 1.447 252 H HN 0.149 nan 8.280 nan 0.000 0.582 253 R N 2.183 122.650 120.500 -0.054 0.000 2.854 253 R HA 0.458 4.699 4.340 -0.165 0.000 0.271 253 R C -0.239 175.939 176.300 -0.204 0.000 0.994 253 R CA -1.131 54.915 56.100 -0.090 0.000 0.945 253 R CB 1.587 31.809 30.300 -0.131 0.000 1.194 253 R HN 0.541 nan 8.270 nan 0.000 0.476 254 R N 1.333 121.634 120.500 -0.333 0.000 2.308 254 R HA 0.451 4.692 4.340 -0.165 0.000 0.305 254 R C -0.076 176.093 176.300 -0.218 0.000 1.053 254 R CA -0.364 55.494 56.100 -0.403 0.000 0.957 254 R CB 0.721 30.684 30.300 -0.561 0.000 1.022 254 R HN 0.609 nan 8.270 nan 0.000 0.461 255 I N 2.132 122.612 120.570 -0.150 0.000 2.619 255 I HA 0.293 4.364 4.170 -0.165 0.000 0.292 255 I C -1.357 174.763 176.117 0.005 0.000 1.100 255 I CA -0.678 60.596 61.300 -0.043 0.000 1.043 255 I CB 2.387 40.407 38.000 0.033 0.000 1.239 255 I HN 0.420 nan 8.210 nan 0.000 0.420 256 D N 7.913 128.318 120.400 0.009 0.000 2.481 256 D HA 0.593 5.134 4.640 -0.165 0.000 0.244 256 D C -0.798 175.547 176.300 0.074 0.000 1.057 256 D CA 0.019 54.034 54.000 0.025 0.000 0.848 256 D CB 2.838 43.603 40.800 -0.059 0.000 1.388 256 D HN 0.351 nan 8.370 nan 0.000 0.475 257 I N 1.551 122.213 120.570 0.153 0.000 2.478 257 I HA 0.336 4.407 4.170 -0.165 0.000 0.287 257 I C -0.151 176.008 176.117 0.070 0.000 1.042 257 I CA -0.701 60.653 61.300 0.090 0.000 1.067 257 I CB 1.720 39.764 38.000 0.073 0.000 1.233 257 I HN -0.053 nan 8.210 nan 0.000 0.431 258 R N 5.251 125.761 120.500 0.018 0.000 2.445 258 R HA 0.581 4.822 4.340 -0.165 0.000 0.308 258 R C -1.156 175.211 176.300 0.112 0.000 0.961 258 R CA -1.039 55.083 56.100 0.037 0.000 0.862 258 R CB 2.580 32.841 30.300 -0.065 0.000 1.144 258 R HN 0.371 nan 8.270 nan 0.000 0.447 259 L N 4.877 126.190 121.223 0.150 0.000 2.264 259 L HA 0.497 4.738 4.340 -0.165 0.000 0.289 259 L C -0.956 176.146 176.870 0.387 0.000 1.044 259 L CA -0.054 54.920 54.840 0.223 0.000 0.807 259 L CB 0.818 42.940 42.059 0.105 0.000 1.192 259 L HN 0.545 nan 8.230 nan 0.000 0.425 260 I N 6.337 127.186 120.570 0.466 0.000 2.608 260 I HA 0.444 4.515 4.170 -0.165 0.000 0.295 260 I C -2.222 174.075 176.117 0.300 0.000 1.049 260 I CA -2.243 59.318 61.300 0.435 0.000 1.063 260 I CB 2.152 40.387 38.000 0.393 0.000 1.248 260 I HN 0.476 nan 8.210 nan 0.000 0.424 261 P HA -0.010 nan 4.420 nan 0.000 0.265 261 P C 0.245 177.476 177.300 -0.115 0.000 1.193 261 P CA -0.077 62.668 63.100 -0.592 0.000 0.765 261 P CB 0.700 32.075 31.700 -0.542 0.000 0.823 262 K N 4.417 124.764 120.400 -0.088 0.000 2.059 262 K HA -0.229 3.992 4.320 -0.165 0.000 0.212 262 K C 1.268 177.924 176.600 0.093 0.000 1.050 262 K CA 2.249 58.545 56.287 0.014 0.000 0.927 262 K CB -0.785 31.722 32.500 0.012 0.000 0.714 262 K HN 0.523 nan 8.250 nan 0.000 0.447 263 D N -0.514 119.915 120.400 0.048 0.000 2.392 263 D HA -0.160 4.381 4.640 -0.165 0.000 0.228 263 D C 0.812 177.186 176.300 0.123 0.000 1.003 263 D CA 0.899 54.955 54.000 0.093 0.000 0.917 263 D CB 0.040 40.866 40.800 0.043 0.000 0.890 263 D HN 0.494 nan 8.370 nan 0.000 0.532 264 Q N -1.550 118.324 119.800 0.123 0.000 2.164 264 Q HA 0.048 4.289 4.340 -0.165 0.000 0.226 264 Q C 0.858 176.971 176.000 0.187 0.000 0.813 264 Q CA -0.436 55.461 55.803 0.156 0.000 0.978 264 Q CB 0.285 29.114 28.738 0.153 0.000 1.149 264 Q HN 0.184 nan 8.270 nan 0.000 0.489 265 Y N 0.255 120.566 120.300 0.019 0.000 2.128 265 Y HA -0.309 4.152 4.550 -0.149 0.000 0.284 265 Y C 1.379 177.197 175.900 -0.136 0.000 1.154 265 Y CA 1.899 59.943 58.100 -0.093 0.000 1.149 265 Y CB -0.104 38.204 38.460 -0.254 0.000 0.976 265 Y HN 0.108 nan 8.280 nan 0.000 0.505 266 Y N -1.907 118.495 120.300 0.170 0.000 2.352 266 Y HA -0.214 4.222 4.550 -0.189 0.000 0.292 266 Y C 2.757 178.700 175.900 0.071 0.000 1.136 266 Y CA 1.127 59.281 58.100 0.090 0.000 1.227 266 Y CB -0.794 37.773 38.460 0.179 0.000 0.991 266 Y HN 0.183 nan 8.280 nan 0.000 0.545 267 C N -0.442 118.967 119.300 0.181 0.000 2.440 267 C HA -0.085 4.276 4.460 -0.165 0.000 0.278 267 C C 3.002 178.034 174.990 0.070 0.000 1.295 267 C CA 1.280 60.365 59.018 0.112 0.000 1.738 267 C CB -1.425 26.358 27.740 0.073 0.000 1.987 267 C HN 0.764 nan 8.230 nan 0.000 0.492 268 G N 0.337 109.168 108.800 0.052 0.000 2.421 268 G HA2 -0.153 3.708 3.960 -0.165 0.000 0.216 268 G HA3 -0.153 3.708 3.960 -0.165 0.000 0.216 268 G C 1.695 176.709 174.900 0.190 0.000 1.171 268 G CA 1.275 46.457 45.100 0.138 0.000 0.775 268 G HN 0.372 nan 8.290 nan 0.000 0.543 269 V N 0.844 120.729 119.914 -0.048 0.000 2.287 269 V HA -0.170 3.851 4.120 -0.165 0.000 0.248 269 V C 2.707 178.872 176.094 0.118 0.000 1.053 269 V CA 1.790 64.077 62.300 -0.021 0.000 1.027 269 V CB -0.529 31.204 31.823 -0.151 0.000 0.646 269 V HN 0.372 nan 8.190 nan 0.000 0.447 270 L N -0.546 120.765 121.223 0.147 0.000 1.989 270 L HA -0.226 4.016 4.340 -0.165 0.000 0.211 270 L C 2.340 179.286 176.870 0.127 0.000 1.071 270 L CA 2.332 57.275 54.840 0.172 0.000 0.749 270 L CB -0.885 41.287 42.059 0.189 0.000 0.890 270 L HN 0.432 nan 8.230 nan 0.000 0.431 271 Y N -0.459 119.804 120.300 -0.061 0.000 2.097 271 Y HA -0.288 4.161 4.550 -0.169 0.000 0.282 271 Y C 2.006 177.737 175.900 -0.282 0.000 1.152 271 Y CA 2.051 60.010 58.100 -0.235 0.000 1.136 271 Y CB -0.500 37.681 38.460 -0.465 0.000 0.975 271 Y HN 0.231 nan 8.280 nan 0.000 0.498 272 F N -0.722 119.248 119.950 0.034 0.000 2.802 272 F HA -0.030 4.394 4.527 -0.173 0.000 0.300 272 F C 2.119 177.890 175.800 -0.048 0.000 1.168 272 F CA 1.181 59.156 58.000 -0.042 0.000 1.433 272 F CB -0.494 38.535 39.000 0.048 0.000 1.115 272 F HN -0.021 nan 8.300 nan 0.000 0.582 273 T N -1.285 113.317 114.554 0.081 0.000 3.031 273 T HA 0.327 4.578 4.350 -0.165 0.000 0.254 273 T C 1.517 176.207 174.700 -0.016 0.000 1.060 273 T CA 0.784 62.913 62.100 0.047 0.000 1.135 273 T CB -0.481 68.409 68.868 0.035 0.000 0.896 273 T HN 0.433 nan 8.240 nan 0.000 0.472 274 G N 1.812 110.585 108.800 -0.045 0.000 2.569 274 G HA2 -0.267 3.594 3.960 -0.165 0.000 0.259 274 G HA3 -0.267 3.594 3.960 -0.165 0.000 0.259 274 G C 0.391 175.282 174.900 -0.015 0.000 1.263 274 G CA -0.056 45.028 45.100 -0.027 0.000 0.928 274 G HN 0.974 nan 8.290 nan 0.000 0.572 275 S N -0.450 115.267 115.700 0.028 0.000 2.633 275 S HA 0.379 4.750 4.470 -0.165 0.000 0.257 275 S C 1.126 175.762 174.600 0.061 0.000 1.265 275 S CA 0.842 59.065 58.200 0.038 0.000 0.980 275 S CB 0.783 64.008 63.200 0.042 0.000 1.017 275 S HN 0.624 nan 8.310 nan 0.000 0.577 276 D N 0.424 120.827 120.400 0.006 0.000 2.117 276 D HA -0.032 4.509 4.640 -0.165 0.000 0.198 276 D C 1.894 178.206 176.300 0.019 0.000 0.982 276 D CA 1.202 55.189 54.000 -0.022 0.000 0.828 276 D CB -0.292 40.491 40.800 -0.029 0.000 0.967 276 D HN 0.520 nan 8.370 nan 0.000 0.464 277 I N 0.314 120.915 120.570 0.053 0.000 2.315 277 I HA -0.233 3.838 4.170 -0.165 0.000 0.248 277 I C 2.329 178.497 176.117 0.086 0.000 1.117 277 I CA 0.591 61.926 61.300 0.059 0.000 1.404 277 I CB -0.240 37.800 38.000 0.066 0.000 1.071 277 I HN -0.091 nan 8.210 nan 0.000 0.419 278 F N 2.191 122.151 119.950 0.017 0.000 2.102 278 F HA -0.233 4.259 4.527 -0.058 0.000 0.298 278 F C 2.151 177.984 175.800 0.054 0.000 1.105 278 F CA 1.989 60.024 58.000 0.058 0.000 1.239 278 F CB -0.537 38.493 39.000 0.050 0.000 0.991 278 F HN 0.062 nan 8.300 nan 0.000 0.474 279 N N 0.134 118.842 118.700 0.013 0.000 2.149 279 N HA -0.247 4.394 4.740 -0.165 0.000 0.188 279 N C 1.864 177.280 175.510 -0.156 0.000 1.019 279 N CA 1.303 54.297 53.050 -0.094 0.000 0.857 279 N CB -0.247 38.221 38.487 -0.032 0.000 0.997 279 N HN 0.317 nan 8.380 nan 0.000 0.426 280 K N 1.381 121.720 120.400 -0.102 0.000 2.057 280 K HA -0.047 4.174 4.320 -0.165 0.000 0.206 280 K C 1.373 177.896 176.600 -0.128 0.000 1.050 280 K CA 1.205 57.439 56.287 -0.087 0.000 0.935 280 K CB 0.020 32.495 32.500 -0.042 0.000 0.715 280 K HN 0.240 nan 8.250 nan 0.000 0.439 281 N N 0.176 118.790 118.700 -0.143 0.000 2.289 281 N HA -0.149 4.493 4.740 -0.165 0.000 0.184 281 N C 1.815 177.156 175.510 -0.281 0.000 1.016 281 N CA 1.025 53.999 53.050 -0.127 0.000 0.872 281 N CB -0.006 38.469 38.487 -0.019 0.000 0.973 281 N HN 0.231 nan 8.380 nan 0.000 0.433 282 M N 0.600 119.925 119.600 -0.458 0.000 2.287 282 M HA 0.013 4.394 4.480 -0.165 0.000 0.266 282 M C 1.852 177.903 176.300 -0.416 0.000 1.079 282 M CA 1.081 56.004 55.300 -0.628 0.000 1.146 282 M CB 0.263 32.450 32.600 -0.688 0.000 1.374 282 M HN 0.002 nan 8.290 nan 0.000 0.435 283 R N -0.097 120.242 120.500 -0.269 0.000 2.115 283 R HA -0.040 4.201 4.340 -0.165 0.000 0.230 283 R C 2.174 178.378 176.300 -0.160 0.000 1.111 283 R CA 1.226 57.219 56.100 -0.178 0.000 0.976 283 R CB -0.430 29.802 30.300 -0.112 0.000 0.870 283 R HN 0.414 nan 8.270 nan 0.000 0.445 284 A N 0.590 123.316 122.820 -0.156 0.000 1.841 284 A HA -0.224 3.997 4.320 -0.165 0.000 0.214 284 A C 1.928 179.432 177.584 -0.133 0.000 1.195 284 A CA 1.688 53.656 52.037 -0.114 0.000 0.611 284 A CB -0.788 18.165 19.000 -0.078 0.000 0.835 284 A HN 0.356 nan 8.150 nan 0.000 0.443 285 H N 0.114 118.994 119.070 -0.317 0.000 2.422 285 H HA 0.025 4.481 4.556 -0.167 0.000 0.298 285 H C 2.080 177.225 175.328 -0.305 0.000 1.098 285 H CA 1.560 57.378 56.048 -0.383 0.000 1.315 285 H CB -0.239 29.052 29.762 -0.784 0.000 1.382 285 H HN 0.399 nan 8.280 nan 0.000 0.523 286 A N 0.460 123.090 122.820 -0.317 0.000 1.877 286 A HA -0.115 4.107 4.320 -0.165 0.000 0.216 286 A C 2.509 180.031 177.584 -0.103 0.000 1.186 286 A CA 1.561 53.481 52.037 -0.196 0.000 0.620 286 A CB -0.844 18.068 19.000 -0.147 0.000 0.822 286 A HN 0.474 nan 8.150 nan 0.000 0.443 287 L N -0.735 120.413 121.223 -0.126 0.000 2.093 287 L HA -0.187 4.054 4.340 -0.165 0.000 0.208 287 L C 2.539 179.325 176.870 -0.140 0.000 1.085 287 L CA 1.429 56.202 54.840 -0.111 0.000 0.755 287 L CB -0.695 41.308 42.059 -0.094 0.000 0.904 287 L HN 0.485 nan 8.230 nan 0.000 0.435 288 E N 0.188 120.284 120.200 -0.173 0.000 2.118 288 E HA -0.200 4.051 4.350 -0.165 0.000 0.195 288 E C 1.554 178.043 176.600 -0.185 0.000 0.992 288 E CA 0.907 57.205 56.400 -0.171 0.000 0.804 288 E CB 0.077 29.666 29.700 -0.184 0.000 0.741 288 E HN 0.263 nan 8.360 nan 0.000 0.458 289 K N -0.540 119.729 120.400 -0.217 0.000 2.404 289 K HA 0.089 4.310 4.320 -0.165 0.000 0.194 289 K C 0.681 177.135 176.600 -0.244 0.000 1.023 289 K CA 0.566 56.777 56.287 -0.127 0.000 1.094 289 K CB 0.918 33.419 32.500 0.002 0.000 0.841 289 K HN 0.248 nan 8.250 nan 0.000 0.523 290 G N 1.489 110.114 108.800 -0.291 0.000 2.248 290 G HA2 -0.233 3.628 3.960 -0.165 0.000 0.252 290 G HA3 -0.233 3.628 3.960 -0.165 0.000 0.252 290 G C -0.513 173.941 174.900 -0.743 0.000 1.085 290 G CA -0.403 44.423 45.100 -0.457 0.000 0.845 290 G HN 0.158 nan 8.290 nan 0.000 0.494 291 F N -0.557 119.312 119.950 -0.135 0.000 2.588 291 F HA 0.678 5.113 4.527 -0.153 0.000 0.310 291 F C 0.338 176.055 175.800 -0.139 0.000 1.082 291 F CA -0.768 57.148 58.000 -0.141 0.000 0.929 291 F CB 2.434 41.342 39.000 -0.153 0.000 1.254 291 F HN -0.018 nan 8.300 nan 0.000 0.455 292 T N 4.246 118.847 114.554 0.079 0.000 2.809 292 T HA 0.585 4.836 4.350 -0.165 0.000 0.296 292 T C -0.330 174.363 174.700 -0.012 0.000 1.015 292 T CA -0.298 61.804 62.100 0.002 0.000 0.954 292 T CB 0.277 69.134 68.868 -0.018 0.000 0.950 292 T HN 0.285 nan 8.240 nan 0.000 0.450 293 I N 5.056 125.600 120.570 -0.043 0.000 2.354 293 I HA 0.416 4.487 4.170 -0.165 0.000 0.292 293 I C 0.087 176.163 176.117 -0.069 0.000 0.989 293 I CA -0.770 60.491 61.300 -0.064 0.000 1.188 293 I CB 1.165 39.106 38.000 -0.098 0.000 1.342 293 I HN 0.637 nan 8.210 nan 0.000 0.457 294 N N 3.778 122.429 118.700 -0.082 0.000 3.038 294 N HA 0.184 4.825 4.740 -0.165 0.000 0.307 294 N C 0.457 175.789 175.510 -0.296 0.000 1.441 294 N CA -0.890 52.067 53.050 -0.155 0.000 0.772 294 N CB 0.454 38.878 38.487 -0.106 0.000 1.651 294 N HN 0.521 nan 8.380 nan 0.000 0.593 295 E N -1.059 118.734 120.200 -0.678 0.000 2.130 295 E HA -0.259 3.992 4.350 -0.165 0.000 0.196 295 E C 0.440 176.643 176.600 -0.662 0.000 0.998 295 E CA 1.650 57.399 56.400 -1.085 0.000 0.806 295 E CB -0.137 28.516 29.700 -1.746 0.000 0.738 295 E HN 0.636 nan 8.360 nan 0.000 0.459 296 Y N 0.180 120.382 120.300 -0.164 0.000 2.301 296 Y HA 0.119 4.574 4.550 -0.159 0.000 0.295 296 Y C 1.469 177.350 175.900 -0.031 0.000 1.126 296 Y CA 0.891 58.952 58.100 -0.065 0.000 1.154 296 Y CB -0.025 38.403 38.460 -0.053 0.000 1.075 296 Y HN 0.041 nan 8.280 nan 0.000 0.534 297 T N -2.259 112.359 114.554 0.107 0.000 2.778 297 T HA 0.550 4.801 4.350 -0.165 0.000 0.293 297 T C -1.258 173.438 174.700 -0.006 0.000 1.144 297 T CA -0.822 61.309 62.100 0.052 0.000 1.010 297 T CB 1.743 70.640 68.868 0.048 0.000 1.325 297 T HN 0.058 nan 8.240 nan 0.000 0.515 298 I N 0.468 121.010 120.570 -0.047 0.000 2.447 298 I HA 0.619 4.690 4.170 -0.165 0.000 0.287 298 I C -0.942 175.119 176.117 -0.093 0.000 1.023 298 I CA -0.950 60.289 61.300 -0.101 0.000 1.083 298 I CB 1.176 39.043 38.000 -0.222 0.000 1.245 298 I HN 0.626 nan 8.210 nan 0.000 0.434 299 R N 7.910 128.404 120.500 -0.009 0.000 2.740 299 R HA 0.576 4.817 4.340 -0.165 0.000 0.282 299 R C -2.706 173.643 176.300 0.081 0.000 0.969 299 R CA -1.806 54.302 56.100 0.015 0.000 0.918 299 R CB 1.964 32.259 30.300 -0.008 0.000 1.175 299 R HN 0.393 nan 8.270 nan 0.000 0.464 300 P HA 0.150 nan 4.420 nan 0.000 0.279 300 P C -0.809 176.398 177.300 -0.155 0.000 1.239 300 P CA -0.170 62.853 63.100 -0.129 0.000 0.789 300 P CB 0.978 32.621 31.700 -0.094 0.000 0.933 301 L N 2.706 123.784 121.223 -0.242 0.000 2.282 301 L HA 0.465 4.707 4.340 -0.165 0.000 0.288 301 L C 1.393 178.165 176.870 -0.163 0.000 1.033 301 L CA -0.533 54.206 54.840 -0.168 0.000 0.807 301 L CB 1.299 43.260 42.059 -0.164 0.000 1.209 301 L HN 0.456 nan 8.230 nan 0.000 0.423 302 G N 1.134 109.868 108.800 -0.111 0.000 2.634 302 G HA2 0.221 4.082 3.960 -0.165 0.000 0.255 302 G HA3 0.221 4.082 3.960 -0.165 0.000 0.255 302 G C 0.969 175.816 174.900 -0.088 0.000 1.205 302 G CA -0.383 44.661 45.100 -0.093 0.000 0.884 302 G HN 0.475 nan 8.290 nan 0.000 0.549 303 V N 0.187 120.056 119.914 -0.074 0.000 2.469 303 V HA -0.149 3.872 4.120 -0.165 0.000 0.251 303 V C 2.704 178.764 176.094 -0.055 0.000 1.064 303 V CA 3.047 65.308 62.300 -0.065 0.000 1.066 303 V CB -0.651 31.140 31.823 -0.052 0.000 0.667 303 V HN 0.937 nan 8.190 nan 0.000 0.461 304 T N -3.231 111.293 114.554 -0.050 0.000 3.107 304 T HA 0.385 4.636 4.350 -0.165 0.000 0.249 304 T C 1.473 176.146 174.700 -0.044 0.000 1.096 304 T CA 0.768 62.843 62.100 -0.042 0.000 1.012 304 T CB 0.366 69.213 68.868 -0.034 0.000 0.977 304 T HN 1.390 nan 8.240 nan 0.000 0.527 305 G N 0.681 109.448 108.800 -0.055 0.000 2.175 305 G HA2 -0.222 3.639 3.960 -0.165 0.000 0.244 305 G HA3 -0.222 3.639 3.960 -0.165 0.000 0.244 305 G C 0.008 174.877 174.900 -0.052 0.000 0.982 305 G CA -0.177 44.889 45.100 -0.056 0.000 0.641 305 G HN 0.675 nan 8.290 nan 0.000 0.527 306 V N 1.874 121.759 119.914 -0.049 0.000 2.405 306 V HA 0.591 4.612 4.120 -0.165 0.000 0.264 306 V C 1.125 177.190 176.094 -0.049 0.000 1.048 306 V CA -0.075 62.199 62.300 -0.043 0.000 0.966 306 V CB 0.808 32.610 31.823 -0.036 0.000 1.015 306 V HN 1.098 nan 8.190 nan 0.000 0.477 307 A N 5.004 127.797 122.820 -0.044 0.000 2.492 307 A HA 0.595 4.816 4.320 -0.165 0.000 0.254 307 A C 0.969 178.531 177.584 -0.037 0.000 1.091 307 A CA 0.437 52.447 52.037 -0.045 0.000 0.768 307 A CB 0.109 19.088 19.000 -0.035 0.000 1.028 307 A HN 0.978 nan 8.150 nan 0.000 0.498 308 G N 1.142 109.918 108.800 -0.040 0.000 2.508 308 G HA2 0.449 4.310 3.960 -0.165 0.000 0.278 308 G HA3 0.449 4.310 3.960 -0.165 0.000 0.278 308 G C -0.012 174.876 174.900 -0.021 0.000 1.389 308 G CA -0.375 44.707 45.100 -0.029 0.000 1.050 308 G HN 0.768 nan 8.290 nan 0.000 0.522 309 E N 0.095 120.286 120.200 -0.014 0.000 2.418 309 E HA 0.270 4.521 4.350 -0.165 0.000 0.261 309 E C -2.074 174.518 176.600 -0.012 0.000 1.070 309 E CA -0.975 55.419 56.400 -0.010 0.000 0.931 309 E CB 0.485 30.183 29.700 -0.003 0.000 0.954 309 E HN 0.043 nan 8.360 nan 0.000 0.439 310 P HA 0.041 nan 4.420 nan 0.000 0.267 310 P C -0.798 176.488 177.300 -0.024 0.000 1.205 310 P CA 0.267 63.356 63.100 -0.019 0.000 0.765 310 P CB 0.410 32.107 31.700 -0.004 0.000 0.828 311 L N 6.006 127.180 121.223 -0.083 0.000 2.395 311 L HA 0.322 4.564 4.340 -0.165 0.000 0.269 311 L C -1.855 175.028 176.870 0.021 0.000 1.133 311 L CA -2.110 52.667 54.840 -0.104 0.000 0.812 311 L CB 0.097 41.859 42.059 -0.495 0.000 1.125 311 L HN 0.206 nan 8.230 nan 0.000 0.452 312 P HA 0.048 nan 4.420 nan 0.000 0.262 312 P C -1.088 176.363 177.300 0.251 0.000 1.199 312 P CA 0.088 63.291 63.100 0.173 0.000 0.763 312 P CB 0.519 32.315 31.700 0.160 0.000 0.790 313 V N 3.908 123.945 119.914 0.206 0.000 2.443 313 V HA 0.215 4.236 4.120 -0.165 0.000 0.293 313 V C 0.053 176.275 176.094 0.213 0.000 1.021 313 V CA -0.099 62.341 62.300 0.232 0.000 0.848 313 V CB 1.823 33.797 31.823 0.252 0.000 0.998 313 V HN 0.416 nan 8.190 nan 0.000 0.424 314 D N 2.070 122.530 120.400 0.100 0.000 2.503 314 D HA 0.283 4.824 4.640 -0.165 0.000 0.218 314 D C 0.366 176.437 176.300 -0.380 0.000 1.183 314 D CA 0.397 54.414 54.000 0.030 0.000 0.827 314 D CB 0.891 41.700 40.800 0.016 0.000 1.034 314 D HN 0.677 nan 8.370 nan 0.000 0.510 315 S N -1.850 113.532 115.700 -0.529 0.000 2.611 315 S HA 0.211 4.582 4.470 -0.165 0.000 0.270 315 S C 0.335 174.779 174.600 -0.261 0.000 1.131 315 S CA -0.863 56.797 58.200 -0.900 0.000 0.826 315 S CB 1.576 64.510 63.200 -0.445 0.000 1.095 315 S HN -0.137 nan 8.310 nan 0.000 0.461 316 E N 0.793 120.979 120.200 -0.023 0.000 2.077 316 E HA -0.150 4.101 4.350 -0.165 0.000 0.193 316 E C 1.812 178.731 176.600 0.532 0.000 0.989 316 E CA 1.282 57.915 56.400 0.388 0.000 0.800 316 E CB -0.132 29.908 29.700 0.567 0.000 0.746 316 E HN 0.635 nan 8.360 nan 0.000 0.452 317 K N 0.826 121.454 120.400 0.380 0.000 2.063 317 K HA -0.230 3.991 4.320 -0.165 0.000 0.208 317 K C 1.573 178.350 176.600 0.295 0.000 1.048 317 K CA 1.997 58.523 56.287 0.398 0.000 0.928 317 K CB -0.020 32.445 32.500 -0.058 0.000 0.713 317 K HN -0.012 nan 8.250 nan 0.000 0.442 318 D N 0.733 121.195 120.400 0.103 0.000 2.172 318 D HA -0.203 4.338 4.640 -0.165 0.000 0.196 318 D C 1.761 178.096 176.300 0.059 0.000 0.999 318 D CA 1.410 55.402 54.000 -0.013 0.000 0.856 318 D CB -0.125 40.667 40.800 -0.012 0.000 0.934 318 D HN 0.347 nan 8.370 nan 0.000 0.453 319 I N -0.537 120.172 120.570 0.231 0.000 2.202 319 I HA -0.247 3.824 4.170 -0.165 0.000 0.242 319 I C 1.983 178.177 176.117 0.128 0.000 1.091 319 I CA 0.733 62.159 61.300 0.210 0.000 1.368 319 I CB -0.301 37.756 38.000 0.095 0.000 1.058 319 I HN -0.068 nan 8.210 nan 0.000 0.410 320 F N 1.351 121.419 119.950 0.197 0.000 2.171 320 F HA -0.230 4.092 4.527 -0.342 0.000 0.300 320 F C 2.244 178.144 175.800 0.167 0.000 1.090 320 F CA 1.440 59.589 58.000 0.247 0.000 1.293 320 F CB -0.498 38.690 39.000 0.313 0.000 1.013 320 F HN 0.107 nan 8.300 nan 0.000 0.486 321 D N -0.858 119.678 120.400 0.228 0.000 2.117 321 D HA -0.201 4.341 4.640 -0.165 0.000 0.197 321 D C 2.114 178.395 176.300 -0.032 0.000 0.987 321 D CA 1.384 55.414 54.000 0.050 0.000 0.829 321 D CB -0.735 39.998 40.800 -0.111 0.000 0.961 321 D HN 0.218 nan 8.370 nan 0.000 0.460 322 Y N 1.106 121.340 120.300 -0.110 0.000 2.114 322 Y HA -0.140 4.306 4.550 -0.173 0.000 0.282 322 Y C 2.243 177.881 175.900 -0.436 0.000 1.165 322 Y CA 0.912 58.771 58.100 -0.401 0.000 1.148 322 Y CB -0.652 37.383 38.460 -0.708 0.000 0.972 322 Y HN 0.098 nan 8.280 nan 0.000 0.504 323 I N -1.663 118.840 120.570 -0.111 0.000 3.810 323 I HA 0.137 4.208 4.170 -0.165 0.000 0.322 323 I C -0.216 176.001 176.117 0.165 0.000 1.288 323 I CA 0.031 61.311 61.300 -0.033 0.000 1.143 323 I CB -0.767 37.143 38.000 -0.150 0.000 1.012 323 I HN 0.114 nan 8.210 nan 0.000 0.423 324 Q N 0.615 120.547 119.800 0.220 0.000 2.447 324 Q HA -0.201 4.040 4.340 -0.165 0.000 0.348 324 Q C -1.248 175.054 176.000 0.504 0.000 1.421 324 Q CA 0.602 56.584 55.803 0.298 0.000 0.978 324 Q CB -1.300 27.584 28.738 0.243 0.000 1.191 324 Q HN 0.704 nan 8.270 nan 0.000 0.371 325 W N 1.113 122.566 121.300 0.256 0.000 2.936 325 W HA 0.407 4.950 4.660 -0.195 0.000 0.338 325 W C -0.359 176.313 176.519 0.256 0.000 1.121 325 W CA -1.202 56.300 57.345 0.261 0.000 1.209 325 W CB 1.147 30.814 29.460 0.346 0.000 1.420 325 W HN -0.110 nan 8.180 nan 0.000 0.516 326 K N 3.327 123.800 120.400 0.122 0.000 2.379 326 K HA 0.005 4.226 4.320 -0.165 0.000 0.284 326 K C -0.559 175.919 176.600 -0.204 0.000 1.044 326 K CA -0.605 55.667 56.287 -0.026 0.000 0.974 326 K CB 0.014 32.433 32.500 -0.134 0.000 0.962 326 K HN 0.513 nan 8.250 nan 0.000 0.474 327 Y N 3.135 123.201 120.300 -0.390 0.000 2.804 327 Y HA -0.127 4.489 4.550 0.110 0.000 0.338 327 Y C 0.512 175.975 175.900 -0.729 0.000 1.252 327 Y CA 0.547 58.102 58.100 -0.908 0.000 1.576 327 Y CB 0.275 38.423 38.460 -0.520 0.000 1.223 327 Y HN 0.439 nan 8.280 nan 0.000 0.536 328 R N 5.806 125.405 120.500 -1.502 0.000 2.407 328 R HA 0.264 4.505 4.340 -0.165 0.000 0.303 328 R C -0.682 175.060 176.300 -0.930 0.000 0.981 328 R CA -0.661 54.945 56.100 -0.824 0.000 0.905 328 R CB 0.799 30.832 30.300 -0.446 0.000 1.099 328 R HN 0.749 nan 8.270 nan 0.000 0.459 329 E N 5.221 125.133 120.200 -0.479 0.000 2.331 329 E HA 0.094 4.345 4.350 -0.165 0.000 0.272 329 E C -1.610 174.820 176.600 -0.284 0.000 1.036 329 E CA -1.875 54.356 56.400 -0.282 0.000 0.864 329 E CB 1.201 30.846 29.700 -0.093 0.000 1.035 329 E HN 0.491 nan 8.360 nan 0.000 0.408 330 P HA -0.301 nan 4.420 nan 0.000 0.218 330 P C 0.989 178.167 177.300 -0.204 0.000 1.147 330 P CA 1.770 64.737 63.100 -0.222 0.000 0.827 330 P CB 0.069 31.693 31.700 -0.127 0.000 0.778 331 K N -0.636 119.664 120.400 -0.166 0.000 2.211 331 K HA -0.101 4.120 4.320 -0.165 0.000 0.203 331 K C 0.961 177.477 176.600 -0.141 0.000 1.050 331 K CA 1.409 57.612 56.287 -0.139 0.000 0.945 331 K CB -0.513 31.917 32.500 -0.116 0.000 0.732 331 K HN 0.031 nan 8.250 nan 0.000 0.451 332 D N 0.950 121.244 120.400 -0.176 0.000 2.363 332 D HA 0.048 4.589 4.640 -0.165 0.000 0.214 332 D C 0.442 176.625 176.300 -0.195 0.000 1.093 332 D CA 0.154 54.058 54.000 -0.161 0.000 0.837 332 D CB 0.360 41.063 40.800 -0.162 0.000 0.948 332 D HN 0.218 nan 8.370 nan 0.000 0.507 333 R N 0.683 121.000 120.500 -0.304 0.000 2.788 333 R HA 0.080 4.321 4.340 -0.165 0.000 0.264 333 R C 1.541 177.738 176.300 -0.172 0.000 1.267 333 R CA -0.020 55.785 56.100 -0.492 0.000 1.213 333 R CB -0.025 29.696 30.300 -0.965 0.000 1.256 333 R HN 0.029 nan 8.270 nan 0.000 0.556 334 S N -0.626 115.040 115.700 -0.058 0.000 2.428 334 S HA -0.041 4.330 4.470 -0.165 0.000 0.230 334 S C 0.613 175.266 174.600 0.088 0.000 1.014 334 S CA 0.562 58.766 58.200 0.006 0.000 0.957 334 S CB 0.283 63.478 63.200 -0.009 0.000 0.784 334 S HN 0.322 nan 8.310 nan 0.000 0.499 335 E N 0.000 120.292 120.200 0.153 0.000 2.725 335 E HA 0.000 4.251 4.350 -0.165 0.000 0.291 335 E CA 0.000 56.520 56.400 0.200 0.000 0.976 335 E CB 0.000 29.764 29.700 0.106 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440