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 2d5n_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEEYYMKLAL DLAKQGEGQT ESNPLVGAVV VKDGQIVGMG AHLKYGEAHA DATA SEQUENCE EVHAIHMAGA HAEGADIYVT LEPcSHYGKT PPcAELIINS GIKRVFVAMR DATA SEQUENCE DPNPLVAGRG ISMMKEAGIE VREGILADQA ERLNEKFLHF MRTGLPYVTL DATA SEQUENCE KAAASLDGKI ATSTGDSKWI TSEAARQDAQ QYRKTHQSIL VGVGTVKADN DATA SEQUENCE PSLTCRLPNV TKQPVRVILD TVLSIPEDAK VICDQIAPTW IFTTARADEE DATA SEQUENCE KKKRLSAFGV NIFTLETERI QIPDVLKILA EEGIMSVYVE GGSAVHGSFV DATA SEQUENCE KEGCFQEIIF YFAPKLIGGT HAPSLISGEG FQSMKDVPLL QFTDITQIGR DATA SEQUENCE DIKLTAKPT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.173 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.429 32.600 -0.286 0.000 1.302 2 E N 0.966 121.166 120.200 -0.000 0.000 2.385 2 E HA 0.016 4.366 4.350 0.000 0.000 0.194 2 E C 1.276 177.973 176.600 0.162 0.000 1.013 2 E CA 0.833 57.316 56.400 0.137 0.000 0.866 2 E CB 0.574 30.359 29.700 0.140 0.000 0.832 2 E HN 0.531 nan 8.360 nan 0.000 0.500 3 E N -0.738 119.508 120.200 0.077 0.000 2.340 3 E HA -0.098 4.252 4.350 0.000 0.000 0.194 3 E C 1.289 177.898 176.600 0.016 0.000 0.996 3 E CA 0.056 56.495 56.400 0.066 0.000 0.869 3 E CB 0.071 29.796 29.700 0.043 0.000 0.835 3 E HN 0.277 nan 8.360 nan 0.000 0.493 4 Y N 0.700 120.913 120.300 -0.144 0.000 2.070 4 Y HA -0.341 4.209 4.550 0.000 0.000 0.279 4 Y C 1.811 177.621 175.900 -0.150 0.000 1.134 4 Y CA 1.781 59.764 58.100 -0.196 0.000 1.113 4 Y CB -0.416 37.831 38.460 -0.355 0.000 0.981 4 Y HN 0.001 nan 8.280 nan 0.000 0.487 5 Y N -0.650 119.671 120.300 0.034 0.000 2.102 5 Y HA -0.358 4.192 4.550 -0.000 0.000 0.280 5 Y C 2.626 178.402 175.900 -0.207 0.000 1.178 5 Y CA 1.975 59.923 58.100 -0.253 0.000 1.146 5 Y CB -1.225 36.674 38.460 -0.935 0.000 0.968 5 Y HN 0.310 nan 8.280 nan 0.000 0.504 6 M N 0.377 120.052 119.600 0.125 0.000 2.132 6 M HA -0.103 4.377 4.480 0.000 0.000 0.263 6 M C 2.085 178.403 176.300 0.030 0.000 1.065 6 M CA 1.710 57.105 55.300 0.158 0.000 1.122 6 M CB -0.384 32.342 32.600 0.211 0.000 1.365 6 M HN 0.012 nan 8.290 nan 0.000 0.411 7 K N 0.380 120.749 120.400 -0.052 0.000 2.057 7 K HA -0.109 4.212 4.320 0.000 0.000 0.207 7 K C 1.923 178.430 176.600 -0.156 0.000 1.049 7 K CA 1.530 57.748 56.287 -0.114 0.000 0.931 7 K CB -1.178 31.212 32.500 -0.182 0.000 0.714 7 K HN 0.437 nan 8.250 nan 0.000 0.440 8 L N 0.531 121.612 121.223 -0.236 0.000 1.989 8 L HA -0.088 4.252 4.340 0.000 0.000 0.211 8 L C 2.053 178.879 176.870 -0.074 0.000 1.071 8 L CA 2.513 57.236 54.840 -0.196 0.000 0.749 8 L CB -1.550 40.400 42.059 -0.182 0.000 0.890 8 L HN 0.285 nan 8.230 nan 0.000 0.431 9 A N 0.082 122.886 122.820 -0.028 0.000 2.032 9 A HA -0.199 4.121 4.320 0.000 0.000 0.221 9 A C 2.332 179.919 177.584 0.005 0.000 1.165 9 A CA 1.754 53.798 52.037 0.012 0.000 0.645 9 A CB -0.606 18.433 19.000 0.065 0.000 0.807 9 A HN 0.592 nan 8.150 nan 0.000 0.453 10 L N -0.828 120.388 121.223 -0.012 0.000 2.044 10 L HA -0.143 4.197 4.340 0.000 0.000 0.205 10 L C 2.146 179.000 176.870 -0.028 0.000 1.075 10 L CA 1.347 56.178 54.840 -0.015 0.000 0.747 10 L CB -0.655 41.391 42.059 -0.021 0.000 0.903 10 L HN 0.336 nan 8.230 nan 0.000 0.435 11 D N 0.254 120.627 120.400 -0.045 0.000 2.084 11 D HA -0.175 4.465 4.640 0.000 0.000 0.194 11 D C 2.217 178.497 176.300 -0.033 0.000 0.990 11 D CA 1.214 55.187 54.000 -0.045 0.000 0.826 11 D CB -0.176 40.587 40.800 -0.061 0.000 0.971 11 D HN 0.120 nan 8.370 nan 0.000 0.453 12 L N 1.189 122.395 121.223 -0.028 0.000 2.129 12 L HA -0.163 4.177 4.340 0.000 0.000 0.212 12 L C 2.471 179.333 176.870 -0.012 0.000 1.087 12 L CA 1.319 56.147 54.840 -0.020 0.000 0.757 12 L CB -0.878 41.173 42.059 -0.012 0.000 0.896 12 L HN -0.035 nan 8.230 nan 0.000 0.434 13 A N -1.111 121.705 122.820 -0.007 0.000 1.930 13 A HA -0.201 4.119 4.320 0.000 0.000 0.217 13 A C 2.309 179.886 177.584 -0.013 0.000 1.175 13 A CA 1.453 53.489 52.037 -0.002 0.000 0.627 13 A CB -0.400 18.597 19.000 -0.005 0.000 0.815 13 A HN 0.237 nan 8.150 nan 0.000 0.443 14 K N 0.055 120.442 120.400 -0.021 0.000 2.442 14 K HA -0.051 4.269 4.320 0.000 0.000 0.198 14 K C 1.639 178.224 176.600 -0.025 0.000 1.042 14 K CA 0.876 57.147 56.287 -0.027 0.000 0.958 14 K CB -0.113 32.369 32.500 -0.030 0.000 0.766 14 K HN 0.423 nan 8.250 nan 0.000 0.474 15 Q N -1.367 118.420 119.800 -0.021 0.000 2.482 15 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 15 Q C 1.459 177.451 176.000 -0.014 0.000 0.961 15 Q CA 1.020 56.810 55.803 -0.022 0.000 0.945 15 Q CB 0.552 29.273 28.738 -0.027 0.000 1.012 15 Q HN 0.406 nan 8.270 nan 0.000 0.515 16 G N 0.070 108.868 108.800 -0.003 0.000 2.921 16 G HA2 -0.050 3.910 3.960 0.000 0.000 0.213 16 G HA3 -0.050 3.910 3.960 0.000 0.000 0.213 16 G C 0.379 175.283 174.900 0.007 0.000 1.143 16 G CA -0.365 44.746 45.100 0.018 0.000 0.764 16 G HN 0.243 nan 8.290 nan 0.000 0.542 17 E N 0.863 121.053 120.200 -0.016 0.000 2.829 17 E HA 0.154 4.504 4.350 0.000 0.000 0.264 17 E C 1.290 177.873 176.600 -0.029 0.000 0.922 17 E CA 0.688 57.069 56.400 -0.032 0.000 0.960 17 E CB -0.081 29.594 29.700 -0.042 0.000 0.918 17 E HN 0.395 nan 8.360 nan 0.000 0.497 18 G N 3.917 112.694 108.800 -0.038 0.000 2.273 18 G HA2 -0.302 3.659 3.960 0.000 0.000 0.280 18 G HA3 -0.302 3.659 3.960 0.000 0.000 0.280 18 G C 0.394 175.287 174.900 -0.011 0.000 1.047 18 G CA 0.815 45.893 45.100 -0.036 0.000 0.869 18 G HN 0.689 nan 8.290 nan 0.000 0.502 19 Q N -2.315 117.493 119.800 0.013 0.000 2.106 19 Q HA 0.039 4.379 4.340 0.000 0.000 0.230 19 Q C 2.340 178.400 176.000 0.100 0.000 0.720 19 Q CA 0.717 56.549 55.803 0.047 0.000 0.899 19 Q CB 0.197 28.965 28.738 0.049 0.000 1.232 19 Q HN 0.667 nan 8.270 nan 0.000 0.461 20 T N -0.882 113.725 114.554 0.089 0.000 3.067 20 T HA -0.034 4.316 4.350 0.000 0.000 0.261 20 T C 1.177 175.929 174.700 0.088 0.000 1.110 20 T CA 0.964 63.135 62.100 0.117 0.000 1.113 20 T CB -0.008 68.850 68.868 -0.018 0.000 0.917 20 T HN 0.521 nan 8.240 nan 0.000 0.499 21 E N 1.059 121.269 120.200 0.017 0.000 3.671 21 E HA -0.447 3.903 4.350 0.000 0.000 0.402 21 E C 1.559 178.139 176.600 -0.033 0.000 1.493 21 E CA 1.867 58.247 56.400 -0.035 0.000 1.548 21 E CB -1.962 27.689 29.700 -0.081 0.000 1.459 21 E HN 0.393 nan 8.360 nan 0.000 0.351 22 S N 1.445 117.123 115.700 -0.036 0.000 2.428 22 S HA -0.015 4.455 4.470 0.000 0.000 0.230 22 S C 0.566 175.246 174.600 0.132 0.000 1.014 22 S CA 0.783 59.000 58.200 0.028 0.000 0.957 22 S CB -0.657 62.534 63.200 -0.016 0.000 0.784 22 S HN 0.387 nan 8.310 nan 0.000 0.499 23 N N 1.910 120.664 118.700 0.091 0.000 2.515 23 N HA 0.310 5.050 4.740 0.000 0.000 0.279 23 N C -2.740 172.557 175.510 -0.356 0.000 1.164 23 N CA -1.566 51.401 53.050 -0.138 0.000 0.982 23 N CB 0.906 39.204 38.487 -0.314 0.000 1.170 23 N HN 0.299 nan 8.380 nan 0.000 0.474 24 P HA 0.137 nan 4.420 nan 0.000 0.276 24 P C -0.967 176.057 177.300 -0.460 0.000 1.261 24 P CA -0.412 62.227 63.100 -0.768 0.000 0.800 24 P CB 0.860 31.723 31.700 -1.396 0.000 1.066 25 L N 1.164 122.208 121.223 -0.297 0.000 2.261 25 L HA 0.257 4.597 4.340 0.000 0.000 0.289 25 L C 0.053 176.853 176.870 -0.118 0.000 1.059 25 L CA -0.108 54.638 54.840 -0.156 0.000 0.816 25 L CB 0.570 42.571 42.059 -0.096 0.000 1.191 25 L HN 0.108 nan 8.230 nan 0.000 0.431 26 V N 1.926 121.803 119.914 -0.062 0.000 2.815 26 V HA 0.902 5.022 4.120 0.000 0.000 0.314 26 V C 0.342 176.454 176.094 0.031 0.000 1.064 26 V CA -0.779 61.507 62.300 -0.023 0.000 0.952 26 V CB 1.950 33.754 31.823 -0.031 0.000 1.020 26 V HN 0.748 nan 8.190 nan 0.000 0.439 27 G N 1.407 110.229 108.800 0.037 0.000 2.845 27 G HA2 0.649 4.609 3.960 0.000 0.000 0.282 27 G HA3 0.649 4.609 3.960 0.000 0.000 0.282 27 G C -0.657 174.284 174.900 0.068 0.000 1.546 27 G CA -0.042 45.086 45.100 0.047 0.000 1.089 27 G HN 1.079 nan 8.290 nan 0.000 0.558 28 A N 1.895 124.763 122.820 0.080 0.000 2.252 28 A HA 0.723 5.043 4.320 0.000 0.000 0.309 28 A C -0.353 177.276 177.584 0.074 0.000 1.285 28 A CA -0.754 51.339 52.037 0.094 0.000 0.900 28 A CB 1.516 20.577 19.000 0.102 0.000 1.157 28 A HN 1.552 nan 8.150 nan 0.000 0.536 29 V N 4.945 124.899 119.914 0.067 0.000 2.407 29 V HA 0.545 4.665 4.120 0.000 0.000 0.291 29 V C -0.815 175.257 176.094 -0.037 0.000 1.018 29 V CA -0.413 61.880 62.300 -0.010 0.000 0.842 29 V CB 1.549 33.327 31.823 -0.076 0.000 0.996 29 V HN 0.627 nan 8.190 nan 0.000 0.426 30 V N 7.474 127.366 119.914 -0.036 0.000 2.383 30 V HA 0.468 4.588 4.120 0.000 0.000 0.275 30 V C 0.090 176.102 176.094 -0.136 0.000 1.036 30 V CA -0.240 62.043 62.300 -0.029 0.000 0.889 30 V CB 1.480 33.320 31.823 0.028 0.000 0.985 30 V HN 0.747 nan 8.190 nan 0.000 0.459 31 V N 6.073 125.864 119.914 -0.206 0.000 2.628 31 V HA 0.742 4.862 4.120 0.000 0.000 0.306 31 V C -0.462 175.577 176.094 -0.091 0.000 1.045 31 V CA -0.538 61.595 62.300 -0.277 0.000 0.905 31 V CB 1.834 33.220 31.823 -0.728 0.000 0.997 31 V HN 0.951 nan 8.190 nan 0.000 0.436 32 K N 3.627 123.993 120.400 -0.056 0.000 2.464 32 K HA 0.436 4.756 4.320 0.000 0.000 0.253 32 K C -0.532 176.070 176.600 0.003 0.000 0.933 32 K CA -0.375 55.913 56.287 0.002 0.000 0.801 32 K CB 1.529 34.046 32.500 0.028 0.000 1.271 32 K HN 0.774 nan 8.250 nan 0.000 0.430 33 D N 2.499 122.915 120.400 0.027 0.000 2.782 33 D HA -0.217 4.423 4.640 0.000 0.000 0.231 33 D C 0.636 176.949 176.300 0.022 0.000 1.163 33 D CA 1.971 55.986 54.000 0.026 0.000 0.680 33 D CB -1.368 39.441 40.800 0.017 0.000 1.062 33 D HN 1.036 nan 8.370 nan 0.000 0.425 34 G N -0.652 108.174 108.800 0.042 0.000 2.141 34 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 34 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 34 G C -0.038 174.893 174.900 0.052 0.000 0.982 34 G CA 0.447 45.582 45.100 0.058 0.000 0.662 34 G HN 0.760 nan 8.290 nan 0.000 0.527 35 Q N -0.523 119.290 119.800 0.022 0.000 2.315 35 Q HA 0.700 5.040 4.340 0.000 0.000 0.273 35 Q C -0.523 175.454 176.000 -0.038 0.000 1.053 35 Q CA -1.412 54.391 55.803 0.001 0.000 0.817 35 Q CB 1.653 30.369 28.738 -0.036 0.000 1.326 35 Q HN 0.202 nan 8.270 nan 0.000 0.423 36 I N 1.805 122.366 120.570 -0.014 0.000 2.683 36 I HA -0.027 4.143 4.170 0.000 0.000 0.286 36 I C 0.647 176.725 176.117 -0.065 0.000 1.175 36 I CA 0.162 61.428 61.300 -0.058 0.000 1.429 36 I CB 0.927 38.929 38.000 0.004 0.000 1.371 36 I HN 0.679 nan 8.210 nan 0.000 0.569 37 V N 4.676 124.548 119.914 -0.071 0.000 3.392 37 V HA 0.567 4.687 4.120 0.000 0.000 0.294 37 V C 0.380 176.476 176.094 0.003 0.000 1.561 37 V CA 0.523 62.789 62.300 -0.056 0.000 1.056 37 V CB 0.333 32.092 31.823 -0.108 0.000 0.882 37 V HN 0.851 nan 8.190 nan 0.000 0.440 38 G N 1.130 109.925 108.800 -0.007 0.000 2.701 38 G HA2 0.716 4.676 3.960 0.000 0.000 0.300 38 G HA3 0.716 4.676 3.960 0.000 0.000 0.300 38 G C -1.295 173.610 174.900 0.009 0.000 1.410 38 G CA -0.534 44.580 45.100 0.023 0.000 1.014 38 G HN 0.118 nan 8.290 nan 0.000 0.509 39 M N 0.914 120.532 119.600 0.030 0.000 2.365 39 M HA 0.604 5.084 4.480 0.000 0.000 0.288 39 M C -0.344 175.976 176.300 0.033 0.000 1.152 39 M CA -0.568 54.745 55.300 0.021 0.000 0.948 39 M CB 2.748 35.353 32.600 0.008 0.000 1.729 39 M HN 0.950 nan 8.290 nan 0.000 0.487 40 G N 1.325 110.147 108.800 0.037 0.000 2.646 40 G HA2 0.904 4.864 3.960 0.000 0.000 0.291 40 G HA3 0.904 4.864 3.960 0.000 0.000 0.291 40 G C -2.391 172.531 174.900 0.038 0.000 1.445 40 G CA -0.395 44.731 45.100 0.043 0.000 0.814 40 G HN 0.952 nan 8.290 nan 0.000 0.495 41 A N -0.051 122.783 122.820 0.024 0.000 2.589 41 A HA 0.657 4.977 4.320 0.000 0.000 0.296 41 A C -1.172 176.465 177.584 0.089 0.000 1.062 41 A CA -0.693 51.373 52.037 0.048 0.000 0.686 41 A CB 1.426 20.428 19.000 0.003 0.000 1.282 41 A HN 1.023 nan 8.150 nan 0.000 0.404 42 H N 2.972 122.071 119.070 0.048 0.000 3.086 42 H HA 0.298 4.854 4.556 0.000 0.000 0.265 42 H C 0.177 175.528 175.328 0.038 0.000 1.092 42 H CA 0.424 56.511 56.048 0.064 0.000 1.487 42 H CB 0.487 30.246 29.762 -0.004 0.000 1.514 42 H HN 0.571 nan 8.280 nan 0.000 0.497 43 L N 3.523 124.767 121.223 0.036 0.000 2.357 43 L HA 0.155 4.495 4.340 0.000 0.000 0.211 43 L C 0.676 177.615 176.870 0.116 0.000 1.075 43 L CA 0.522 55.398 54.840 0.061 0.000 0.830 43 L CB 0.169 42.212 42.059 -0.027 0.000 0.996 43 L HN 0.240 nan 8.230 nan 0.000 0.467 44 K N 0.113 120.584 120.400 0.117 0.000 2.535 44 K HA 0.225 4.545 4.320 0.000 0.000 0.250 44 K C -1.379 175.391 176.600 0.285 0.000 0.948 44 K CA -0.777 55.614 56.287 0.172 0.000 0.796 44 K CB 2.198 34.754 32.500 0.093 0.000 1.216 44 K HN -0.176 nan 8.250 nan 0.000 0.432 45 Y N 1.313 121.738 120.300 0.208 0.000 2.903 45 Y HA 0.088 4.638 4.550 0.000 0.000 0.338 45 Y C 1.257 177.262 175.900 0.175 0.000 1.265 45 Y CA 2.068 60.292 58.100 0.207 0.000 1.532 45 Y CB 0.409 38.929 38.460 0.100 0.000 1.293 45 Y HN 0.947 nan 8.280 nan 0.000 0.609 46 G N 3.511 111.835 108.800 -0.792 0.000 2.160 46 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 46 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 46 G C -0.131 174.655 174.900 -0.190 0.000 1.008 46 G CA 0.465 45.208 45.100 -0.595 0.000 0.724 46 G HN 0.735 nan 8.290 nan 0.000 0.514 47 E N -0.984 119.162 120.200 -0.090 0.000 2.442 47 E HA 0.714 5.064 4.350 0.000 0.000 0.261 47 E C 0.625 177.115 176.600 -0.184 0.000 0.935 47 E CA -0.795 55.538 56.400 -0.111 0.000 0.856 47 E CB 0.817 30.475 29.700 -0.070 0.000 1.571 47 E HN 0.836 nan 8.360 nan 0.000 0.431 48 A N 0.705 123.378 122.820 -0.246 0.000 2.586 48 A HA -0.025 4.295 4.320 0.000 0.000 0.231 48 A C -0.497 176.897 177.584 -0.317 0.000 1.055 48 A CA 0.810 52.626 52.037 -0.369 0.000 0.756 48 A CB -0.394 18.244 19.000 -0.604 0.000 0.988 48 A HN 0.500 nan 8.150 nan 0.000 0.509 49 H N 0.568 119.466 119.070 -0.286 0.000 2.495 49 H HA 0.394 4.950 4.556 0.000 0.000 0.350 49 H C 1.569 176.872 175.328 -0.043 0.000 1.202 49 H CA -0.406 55.578 56.048 -0.105 0.000 1.322 49 H CB 1.281 31.049 29.762 0.009 0.000 1.544 49 H HN 0.801 nan 8.280 nan 0.000 0.565 50 A N 1.898 124.836 122.820 0.197 0.000 1.948 50 A HA -0.256 4.064 4.320 0.000 0.000 0.220 50 A C 1.939 179.609 177.584 0.143 0.000 1.177 50 A CA 2.060 54.198 52.037 0.168 0.000 0.636 50 A CB -0.460 18.613 19.000 0.122 0.000 0.815 50 A HN 0.815 nan 8.150 nan 0.000 0.449 51 E N -0.398 119.874 120.200 0.119 0.000 2.015 51 E HA -0.080 4.270 4.350 0.000 0.000 0.191 51 E C 1.882 178.517 176.600 0.058 0.000 0.991 51 E CA 1.093 57.549 56.400 0.092 0.000 0.802 51 E CB -0.666 29.085 29.700 0.086 0.000 0.759 51 E HN 0.242 nan 8.360 nan 0.000 0.447 52 V N 1.732 121.644 119.914 -0.003 0.000 2.311 52 V HA -0.352 3.768 4.120 0.000 0.000 0.256 52 V C 2.202 178.240 176.094 -0.093 0.000 1.077 52 V CA 2.273 64.512 62.300 -0.101 0.000 1.067 52 V CB -0.692 30.979 31.823 -0.254 0.000 0.659 52 V HN 0.404 nan 8.190 nan 0.000 0.451 53 H N -0.434 118.634 119.070 -0.003 0.000 2.363 53 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 53 H C 2.332 177.681 175.328 0.035 0.000 1.074 53 H CA 1.703 57.742 56.048 -0.015 0.000 1.354 53 H CB -0.393 29.348 29.762 -0.034 0.000 1.397 53 H HN 0.494 nan 8.280 nan 0.000 0.516 54 A N 1.235 124.156 122.820 0.170 0.000 1.968 54 A HA -0.065 4.255 4.320 0.000 0.000 0.217 54 A C 2.411 180.063 177.584 0.112 0.000 1.169 54 A CA 0.616 52.725 52.037 0.119 0.000 0.638 54 A CB -0.310 18.744 19.000 0.091 0.000 0.812 54 A HN 0.124 nan 8.150 nan 0.000 0.446 55 I N -0.252 120.381 120.570 0.105 0.000 2.060 55 I HA -0.228 3.942 4.170 0.000 0.000 0.233 55 I C 2.437 178.623 176.117 0.115 0.000 1.054 55 I CA 1.966 63.320 61.300 0.089 0.000 1.318 55 I CB -1.620 36.419 38.000 0.064 0.000 1.054 55 I HN 0.580 nan 8.210 nan 0.000 0.395 56 H N 1.040 120.120 119.070 0.017 0.000 2.472 56 H HA -0.237 4.319 4.556 0.000 0.000 0.296 56 H C 1.993 177.342 175.328 0.036 0.000 1.120 56 H CA 1.869 57.926 56.048 0.015 0.000 1.250 56 H CB -0.207 29.557 29.762 0.005 0.000 1.366 56 H HN 0.315 nan 8.280 nan 0.000 0.524 57 M N -0.694 119.083 119.600 0.296 0.000 2.558 57 M HA 0.095 4.575 4.480 0.000 0.000 0.255 57 M C 1.829 178.207 176.300 0.131 0.000 1.113 57 M CA 0.945 56.379 55.300 0.223 0.000 1.097 57 M CB 0.093 32.795 32.600 0.170 0.000 1.426 57 M HN 0.342 nan 8.290 nan 0.000 0.488 58 A N -0.474 122.412 122.820 0.109 0.000 2.108 58 A HA 0.464 4.784 4.320 0.000 0.000 0.206 58 A C 1.564 179.202 177.584 0.090 0.000 1.212 58 A CA 0.777 52.893 52.037 0.132 0.000 0.843 58 A CB -0.531 18.531 19.000 0.104 0.000 0.902 58 A HN 0.571 nan 8.150 nan 0.000 0.477 59 G N 0.137 108.929 108.800 -0.014 0.000 2.665 59 G HA2 -0.233 3.727 3.960 0.000 0.000 0.326 59 G HA3 -0.233 3.727 3.960 0.000 0.000 0.326 59 G C 1.495 176.326 174.900 -0.116 0.000 1.231 59 G CA 1.675 46.709 45.100 -0.109 0.000 0.992 59 G HN 1.547 nan 8.290 nan 0.000 0.549 60 A N -1.076 121.609 122.820 -0.225 0.000 2.167 60 A HA 0.209 4.529 4.320 0.000 0.000 0.214 60 A C 1.766 179.234 177.584 -0.193 0.000 1.151 60 A CA 1.734 53.640 52.037 -0.218 0.000 0.735 60 A CB -0.429 18.416 19.000 -0.258 0.000 0.802 60 A HN 0.715 nan 8.150 nan 0.000 0.467 61 H N -0.642 118.420 119.070 -0.014 0.000 2.556 61 H HA 0.221 4.777 4.556 -0.000 0.000 0.268 61 H C 2.004 177.332 175.328 0.000 0.000 0.996 61 H CA 0.749 56.794 56.048 -0.006 0.000 1.157 61 H CB -0.092 29.666 29.762 -0.007 0.000 1.355 61 H HN 0.545 nan 8.280 nan 0.000 0.597 62 A N 0.730 123.593 122.820 0.072 0.000 2.132 62 A HA -0.034 4.286 4.320 0.000 0.000 0.213 62 A C 1.106 178.714 177.584 0.039 0.000 1.154 62 A CA -0.026 52.044 52.037 0.055 0.000 0.753 62 A CB 0.047 19.067 19.000 0.034 0.000 0.826 62 A HN 0.208 nan 8.150 nan 0.000 0.469 63 E N -0.061 120.153 120.200 0.023 0.000 2.104 63 E HA 0.414 4.764 4.350 0.000 0.000 0.278 63 E C 0.860 177.479 176.600 0.032 0.000 1.127 63 E CA 0.753 57.163 56.400 0.017 0.000 0.897 63 E CB -0.219 29.480 29.700 -0.002 0.000 1.043 63 E HN 0.635 nan 8.360 nan 0.000 0.410 64 G N 2.772 111.593 108.800 0.035 0.000 2.149 64 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 64 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 64 G C 0.146 175.080 174.900 0.057 0.000 1.018 64 G CA 0.020 45.145 45.100 0.042 0.000 0.728 64 G HN 0.775 nan 8.290 nan 0.000 0.508 65 A N -0.935 121.923 122.820 0.064 0.000 2.312 65 A HA 0.868 5.188 4.320 0.000 0.000 0.310 65 A C 0.159 177.804 177.584 0.103 0.000 1.139 65 A CA -0.063 52.020 52.037 0.077 0.000 0.886 65 A CB 1.104 20.147 19.000 0.071 0.000 1.350 65 A HN 0.133 nan 8.150 nan 0.000 0.479 66 D N -0.911 119.568 120.400 0.131 0.000 2.496 66 D HA 0.670 5.311 4.640 0.000 0.000 0.283 66 D C -0.397 176.023 176.300 0.201 0.000 1.214 66 D CA 0.181 54.316 54.000 0.224 0.000 1.089 66 D CB 1.005 42.001 40.800 0.327 0.000 1.141 66 D HN 0.552 nan 8.370 nan 0.000 0.580 67 I N -0.336 120.420 120.570 0.310 0.000 2.710 67 I HA 0.050 4.220 4.170 0.000 0.000 0.288 67 I C -1.963 174.382 176.117 0.380 0.000 1.683 67 I CA -0.359 61.111 61.300 0.283 0.000 1.107 67 I CB 0.320 38.416 38.000 0.159 0.000 1.590 67 I HN 0.291 nan 8.210 nan 0.000 0.448 68 Y N 6.655 126.978 120.300 0.038 0.000 2.331 68 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 68 Y C 0.258 176.201 175.900 0.073 0.000 0.992 68 Y CA -1.085 57.062 58.100 0.078 0.000 1.121 68 Y CB 1.787 40.243 38.460 -0.005 0.000 1.184 68 Y HN 0.336 nan 8.280 nan 0.000 0.469 69 V N -1.063 118.973 119.914 0.203 0.000 2.919 69 V HA 0.471 4.591 4.120 0.000 0.000 0.316 69 V C 0.414 176.575 176.094 0.113 0.000 1.077 69 V CA -0.510 61.868 62.300 0.130 0.000 0.977 69 V CB 1.466 33.342 31.823 0.088 0.000 1.039 69 V HN 0.873 nan 8.190 nan 0.000 0.441 70 T N -0.538 114.060 114.554 0.074 0.000 3.040 70 T HA 0.327 4.677 4.350 0.000 0.000 0.252 70 T C 0.203 174.923 174.700 0.034 0.000 1.064 70 T CA 0.503 62.636 62.100 0.056 0.000 1.110 70 T CB 0.096 68.983 68.868 0.032 0.000 0.921 70 T HN 0.561 nan 8.240 nan 0.000 0.480 71 L N 1.961 123.194 121.223 0.016 0.000 2.409 71 L HA 0.453 4.793 4.340 0.000 0.000 0.272 71 L C -0.352 176.520 176.870 0.004 0.000 0.980 71 L CA -1.108 53.731 54.840 -0.001 0.000 0.826 71 L CB 2.003 44.031 42.059 -0.053 0.000 1.268 71 L HN 0.288 nan 8.230 nan 0.000 0.407 72 E N 6.239 126.448 120.200 0.015 0.000 3.250 72 E HA -0.096 4.254 4.350 0.000 0.000 0.244 72 E C -1.974 174.634 176.600 0.012 0.000 0.931 72 E CA -0.700 55.710 56.400 0.016 0.000 0.954 72 E CB 0.211 29.923 29.700 0.020 0.000 0.894 72 E HN 0.392 nan 8.360 nan 0.000 0.560 73 P HA -0.157 nan 4.420 nan 0.000 0.259 73 P C -0.053 177.274 177.300 0.044 0.000 1.155 73 P CA -0.029 63.093 63.100 0.037 0.000 0.759 73 P CB 0.041 31.766 31.700 0.043 0.000 0.753 74 c N 2.140 120.778 118.600 0.062 0.000 2.674 74 c HA 0.165 4.735 4.570 0.000 0.000 0.405 74 c C 1.597 175.750 174.090 0.106 0.000 1.285 74 c CA 0.836 57.218 56.329 0.088 0.000 1.845 74 c CB -0.572 42.073 42.510 0.224 0.000 2.689 74 c HN 0.630 nan 8.230 nan 0.000 0.643 75 S N -0.386 115.389 115.700 0.125 0.000 2.820 75 S HA 0.210 4.680 4.470 0.000 0.000 0.265 75 S C 0.332 175.078 174.600 0.243 0.000 1.043 75 S CA -0.219 58.073 58.200 0.154 0.000 1.245 75 S CB -0.673 62.606 63.200 0.132 0.000 1.187 75 S HN 0.947 nan 8.310 nan 0.000 0.673 76 H N 1.722 120.864 119.070 0.120 0.000 3.342 76 H HA -0.035 4.521 4.556 0.000 0.000 0.233 76 H C -0.904 174.501 175.328 0.129 0.000 0.967 76 H CA 0.186 56.311 56.048 0.128 0.000 1.404 76 H CB -0.019 29.818 29.762 0.124 0.000 1.560 76 H HN 0.326 nan 8.280 nan 0.000 0.510 77 Y N 4.310 124.664 120.300 0.089 0.000 2.486 77 Y HA 0.271 4.821 4.550 0.000 0.000 0.348 77 Y C 0.471 176.368 175.900 -0.005 0.000 1.000 77 Y CA 0.546 58.668 58.100 0.037 0.000 1.253 77 Y CB 0.237 38.712 38.460 0.025 0.000 1.140 77 Y HN 0.774 nan 8.280 nan 0.000 0.526 78 G N 3.881 112.756 108.800 0.125 0.000 2.795 78 G HA2 0.042 4.002 3.960 0.000 0.000 0.127 78 G HA3 0.042 4.002 3.960 0.000 0.000 0.127 78 G C 0.317 175.226 174.900 0.015 0.000 1.203 78 G CA -0.487 44.676 45.100 0.105 0.000 1.145 78 G HN 0.337 nan 8.290 nan 0.000 0.580 79 K N -0.257 120.145 120.400 0.005 0.000 2.159 79 K HA -0.215 4.105 4.320 0.000 0.000 0.217 79 K C 1.320 177.887 176.600 -0.056 0.000 1.048 79 K CA 2.497 58.773 56.287 -0.019 0.000 0.941 79 K CB -0.549 31.937 32.500 -0.023 0.000 0.738 79 K HN 0.696 nan 8.250 nan 0.000 0.469 80 T N -2.855 111.640 114.554 -0.098 0.000 2.831 80 T HA 0.432 4.782 4.350 0.000 0.000 0.287 80 T C -2.981 171.580 174.700 -0.232 0.000 1.070 80 T CA -2.143 59.872 62.100 -0.141 0.000 1.010 80 T CB 2.194 70.977 68.868 -0.141 0.000 1.264 80 T HN -0.292 nan 8.240 nan 0.000 0.532 81 P HA 0.390 nan 4.420 nan 0.000 0.276 81 P C -2.592 174.561 177.300 -0.246 0.000 1.230 81 P CA -1.145 61.752 63.100 -0.338 0.000 0.776 81 P CB -0.405 31.163 31.700 -0.220 0.000 0.888 82 P HA -0.038 nan 4.420 nan 0.000 0.264 82 P C 0.470 177.751 177.300 -0.031 0.000 1.193 82 P CA 0.192 63.249 63.100 -0.073 0.000 0.763 82 P CB 0.123 31.823 31.700 0.001 0.000 0.810 83 c N 2.899 121.512 118.600 0.022 0.000 2.397 83 c HA -0.204 4.366 4.570 0.000 0.000 0.286 83 c C 2.588 176.699 174.090 0.034 0.000 1.308 83 c CA 1.368 57.721 56.329 0.039 0.000 1.805 83 c CB -1.955 40.630 42.510 0.125 0.000 1.952 83 c HN 0.647 nan 8.230 nan 0.000 0.518 84 A N 0.866 123.710 122.820 0.040 0.000 1.908 84 A HA -0.226 4.094 4.320 0.000 0.000 0.218 84 A C 2.076 179.674 177.584 0.024 0.000 1.181 84 A CA 1.949 54.009 52.037 0.038 0.000 0.627 84 A CB -0.477 18.555 19.000 0.053 0.000 0.818 84 A HN 0.724 nan 8.150 nan 0.000 0.445 85 E N -0.310 119.895 120.200 0.009 0.000 2.015 85 E HA -0.116 4.234 4.350 0.000 0.000 0.191 85 E C 1.942 178.538 176.600 -0.006 0.000 0.991 85 E CA 1.039 57.438 56.400 -0.002 0.000 0.802 85 E CB -0.338 29.343 29.700 -0.032 0.000 0.759 85 E HN 0.563 nan 8.360 nan 0.000 0.447 86 L N 0.944 122.156 121.223 -0.017 0.000 2.197 86 L HA -0.254 4.086 4.340 0.000 0.000 0.215 86 L C 2.288 179.162 176.870 0.007 0.000 1.095 86 L CA 1.004 55.837 54.840 -0.011 0.000 0.764 86 L CB -0.333 41.716 42.059 -0.017 0.000 0.897 86 L HN 0.229 nan 8.230 nan 0.000 0.436 87 I N -0.570 120.010 120.570 0.015 0.000 2.500 87 I HA -0.230 3.940 4.170 0.000 0.000 0.252 87 I C 2.310 178.438 176.117 0.018 0.000 1.142 87 I CA 1.006 62.321 61.300 0.024 0.000 1.451 87 I CB -0.105 37.913 38.000 0.029 0.000 1.093 87 I HN 0.297 nan 8.210 nan 0.000 0.430 88 I N -1.170 119.408 120.570 0.013 0.000 2.429 88 I HA -0.046 4.124 4.170 0.000 0.000 0.247 88 I C 2.060 178.182 176.117 0.008 0.000 1.099 88 I CA 1.087 62.394 61.300 0.011 0.000 1.422 88 I CB -0.575 37.433 38.000 0.013 0.000 1.112 88 I HN 0.060 nan 8.210 nan 0.000 0.430 89 N N 2.260 120.962 118.700 0.004 0.000 2.149 89 N HA -0.181 4.559 4.740 0.000 0.000 0.188 89 N C 2.066 177.575 175.510 -0.002 0.000 1.019 89 N CA 2.054 55.103 53.050 -0.000 0.000 0.857 89 N CB -0.542 37.941 38.487 -0.007 0.000 0.997 89 N HN 0.634 nan 8.380 nan 0.000 0.426 90 S N -0.284 115.417 115.700 0.001 0.000 2.555 90 S HA 0.129 4.599 4.470 0.000 0.000 0.230 90 S C 1.207 175.810 174.600 0.005 0.000 0.978 90 S CA 0.466 58.666 58.200 0.001 0.000 0.934 90 S CB -0.432 62.774 63.200 0.010 0.000 0.766 90 S HN 0.473 nan 8.310 nan 0.000 0.533 91 G N 1.256 110.061 108.800 0.008 0.000 2.417 91 G HA2 -0.205 3.755 3.960 0.000 0.000 0.291 91 G HA3 -0.205 3.755 3.960 0.000 0.000 0.291 91 G C -0.307 174.605 174.900 0.020 0.000 1.094 91 G CA -0.032 45.074 45.100 0.011 0.000 1.146 91 G HN 0.607 nan 8.290 nan 0.000 0.519 92 I N 0.587 121.171 120.570 0.024 0.000 2.304 92 I HA 0.214 4.384 4.170 0.000 0.000 0.291 92 I C 1.521 177.655 176.117 0.029 0.000 1.018 92 I CA -0.628 60.694 61.300 0.035 0.000 1.260 92 I CB 1.450 39.475 38.000 0.041 0.000 1.390 92 I HN 0.343 nan 8.210 nan 0.000 0.475 93 K N 7.409 127.833 120.400 0.039 0.000 1.978 93 K HA -0.086 4.234 4.320 0.000 0.000 0.214 93 K C 0.607 177.215 176.600 0.013 0.000 1.049 93 K CA 1.340 57.646 56.287 0.031 0.000 0.939 93 K CB 0.274 32.804 32.500 0.050 0.000 0.721 93 K HN 0.659 nan 8.250 nan 0.000 0.441 94 R N -0.526 119.997 120.500 0.037 0.000 2.892 94 R HA 0.610 4.950 4.340 0.000 0.000 0.265 94 R C -1.393 174.891 176.300 -0.026 0.000 1.025 94 R CA -1.025 55.050 56.100 -0.041 0.000 0.982 94 R CB 1.999 32.295 30.300 -0.005 0.000 1.185 94 R HN -0.016 nan 8.270 nan 0.000 0.484 95 V N 2.140 121.912 119.914 -0.238 0.000 2.808 95 V HA 0.566 4.686 4.120 0.000 0.000 0.308 95 V C -1.819 174.042 176.094 -0.389 0.000 1.099 95 V CA -0.699 61.530 62.300 -0.118 0.000 0.920 95 V CB 1.924 33.709 31.823 -0.063 0.000 1.014 95 V HN 0.719 nan 8.190 nan 0.000 0.425 96 F N 5.132 124.932 119.950 -0.250 0.000 2.493 96 F HA 0.739 5.266 4.527 -0.000 0.000 0.329 96 F C -0.063 175.657 175.800 -0.134 0.000 1.126 96 F CA -0.976 56.862 58.000 -0.269 0.000 0.937 96 F CB 2.172 40.822 39.000 -0.585 0.000 1.146 96 F HN 0.228 nan 8.300 nan 0.000 0.442 97 V N 2.486 122.432 119.914 0.054 0.000 2.628 97 V HA 0.512 4.632 4.120 0.000 0.000 0.306 97 V C 0.526 176.663 176.094 0.071 0.000 1.045 97 V CA -0.556 61.778 62.300 0.057 0.000 0.905 97 V CB 1.548 33.383 31.823 0.021 0.000 0.997 97 V HN 0.971 nan 8.190 nan 0.000 0.436 98 A N 4.700 127.566 122.820 0.075 0.000 2.021 98 A HA 0.398 4.718 4.320 0.000 0.000 0.216 98 A C 0.681 178.296 177.584 0.052 0.000 1.163 98 A CA 1.219 53.299 52.037 0.072 0.000 0.676 98 A CB -0.026 19.016 19.000 0.071 0.000 0.818 98 A HN 0.974 nan 8.150 nan 0.000 0.453 99 M N -2.853 116.774 119.600 0.044 0.000 2.732 99 M HA 0.531 5.011 4.480 0.000 0.000 0.272 99 M C -1.540 174.781 176.300 0.035 0.000 1.203 99 M CA -0.863 54.461 55.300 0.039 0.000 0.841 99 M CB 1.344 33.970 32.600 0.044 0.000 1.685 99 M HN -0.051 nan 8.290 nan 0.000 0.492 100 R N 0.527 121.046 120.500 0.032 0.000 2.500 100 R HA 0.331 4.671 4.340 0.000 0.000 0.275 100 R C -0.583 175.744 176.300 0.045 0.000 1.051 100 R CA -0.873 55.245 56.100 0.030 0.000 1.088 100 R CB 0.563 30.876 30.300 0.021 0.000 1.063 100 R HN 0.655 nan 8.270 nan 0.000 0.511 101 D N 3.695 124.123 120.400 0.047 0.000 2.502 101 D HA -0.039 4.601 4.640 0.000 0.000 0.249 101 D C -1.195 175.146 176.300 0.069 0.000 1.188 101 D CA -1.341 52.703 54.000 0.074 0.000 0.890 101 D CB 0.934 41.769 40.800 0.058 0.000 1.140 101 D HN 0.301 nan 8.370 nan 0.000 0.505 102 P HA -0.157 nan 4.420 nan 0.000 0.223 102 P C 0.292 177.575 177.300 -0.028 0.000 1.144 102 P CA 0.381 63.500 63.100 0.032 0.000 0.783 102 P CB -0.027 31.700 31.700 0.045 0.000 0.771 103 N N 1.002 119.696 118.700 -0.010 0.000 2.427 103 N HA 0.017 4.757 4.740 0.000 0.000 0.269 103 N C -1.424 174.066 175.510 -0.033 0.000 1.235 103 N CA -1.421 51.600 53.050 -0.047 0.000 0.934 103 N CB 0.656 39.141 38.487 -0.004 0.000 1.121 103 N HN -0.118 nan 8.380 nan 0.000 0.480 104 P HA -0.294 nan 4.420 nan 0.000 0.221 104 P C 1.299 178.589 177.300 -0.017 0.000 1.160 104 P CA 1.743 64.817 63.100 -0.042 0.000 0.933 104 P CB 0.055 31.718 31.700 -0.061 0.000 0.793 105 L N -2.176 119.042 121.223 -0.008 0.000 1.994 105 L HA -0.071 4.269 4.340 0.000 0.000 0.208 105 L C 1.890 178.776 176.870 0.027 0.000 1.071 105 L CA 1.814 56.662 54.840 0.012 0.000 0.745 105 L CB -2.081 39.993 42.059 0.024 0.000 0.892 105 L HN -0.113 nan 8.230 nan 0.000 0.431 106 V N -2.321 117.617 119.914 0.039 0.000 3.337 106 V HA 0.498 4.618 4.120 0.000 0.000 0.343 106 V C 1.483 177.599 176.094 0.037 0.000 1.302 106 V CA 0.190 62.521 62.300 0.051 0.000 1.268 106 V CB -0.739 31.129 31.823 0.075 0.000 1.185 106 V HN 0.362 nan 8.190 nan 0.000 0.447 107 A N 0.080 122.914 122.820 0.023 0.000 2.412 107 A HA 0.710 5.030 4.320 0.000 0.000 0.253 107 A C 1.543 179.138 177.584 0.017 0.000 1.334 107 A CA 0.651 52.699 52.037 0.019 0.000 0.929 107 A CB -0.646 18.358 19.000 0.008 0.000 0.983 107 A HN 0.924 nan 8.150 nan 0.000 0.508 108 G N -1.398 107.415 108.800 0.022 0.000 2.593 108 G HA2 0.032 3.992 3.960 0.000 0.000 0.189 108 G HA3 0.032 3.992 3.960 0.000 0.000 0.189 108 G C 1.268 176.182 174.900 0.023 0.000 1.560 108 G CA -0.082 45.029 45.100 0.017 0.000 0.648 108 G HN 0.181 nan 8.290 nan 0.000 1.097 109 R N 1.298 121.818 120.500 0.034 0.000 2.159 109 R HA -0.142 4.198 4.340 0.000 0.000 0.252 109 R C 2.551 178.879 176.300 0.046 0.000 1.144 109 R CA 1.988 58.115 56.100 0.044 0.000 0.961 109 R CB -1.311 29.027 30.300 0.064 0.000 0.877 109 R HN 0.374 nan 8.270 nan 0.000 0.444 110 G N 1.296 110.123 108.800 0.045 0.000 2.404 110 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 110 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 110 G C 1.505 176.419 174.900 0.024 0.000 1.174 110 G CA 0.377 45.501 45.100 0.041 0.000 0.780 110 G HN 0.138 nan 8.290 nan 0.000 0.537 111 I N 1.411 121.990 120.570 0.014 0.000 2.264 111 I HA -0.152 4.018 4.170 0.000 0.000 0.248 111 I C 2.839 178.953 176.117 -0.005 0.000 1.111 111 I CA 1.628 62.926 61.300 -0.003 0.000 1.382 111 I CB -1.001 36.995 38.000 -0.006 0.000 1.060 111 I HN 0.285 nan 8.210 nan 0.000 0.418 112 S N 0.566 116.269 115.700 0.005 0.000 2.325 112 S HA -0.168 4.302 4.470 0.000 0.000 0.214 112 S C 2.187 176.793 174.600 0.011 0.000 1.031 112 S CA 1.134 59.337 58.200 0.005 0.000 0.972 112 S CB -0.290 62.916 63.200 0.010 0.000 0.908 112 S HN 0.362 nan 8.310 nan 0.000 0.453 113 M N 0.452 120.067 119.600 0.024 0.000 2.164 113 M HA -0.256 4.224 4.480 0.000 0.000 0.251 113 M C 1.801 178.116 176.300 0.024 0.000 1.087 113 M CA 2.177 57.497 55.300 0.034 0.000 1.071 113 M CB -0.267 32.366 32.600 0.055 0.000 1.347 113 M HN 0.469 nan 8.290 nan 0.000 0.399 114 M N -1.639 117.970 119.600 0.014 0.000 2.447 114 M HA -0.037 4.443 4.480 0.000 0.000 0.266 114 M C 2.070 178.365 176.300 -0.009 0.000 1.120 114 M CA 0.853 56.155 55.300 0.004 0.000 1.166 114 M CB -0.324 32.275 32.600 -0.001 0.000 1.349 114 M HN 0.136 nan 8.290 nan 0.000 0.463 115 K N 1.466 121.857 120.400 -0.015 0.000 2.103 115 K HA -0.200 4.120 4.320 0.000 0.000 0.207 115 K C 1.781 178.372 176.600 -0.016 0.000 1.048 115 K CA 1.840 58.113 56.287 -0.024 0.000 0.930 115 K CB 0.071 32.556 32.500 -0.025 0.000 0.716 115 K HN 0.530 nan 8.250 nan 0.000 0.444 116 E N -0.811 119.386 120.200 -0.006 0.000 2.318 116 E HA -0.021 4.329 4.350 0.000 0.000 0.193 116 E C 1.482 178.083 176.600 0.000 0.000 0.998 116 E CA 0.601 57.000 56.400 -0.002 0.000 0.859 116 E CB 0.026 29.728 29.700 0.003 0.000 0.812 116 E HN 0.226 nan 8.360 nan 0.000 0.492 117 A N 1.273 124.095 122.820 0.002 0.000 2.239 117 A HA 0.258 4.578 4.320 0.000 0.000 0.209 117 A C 1.899 179.483 177.584 -0.001 0.000 1.171 117 A CA 0.910 52.950 52.037 0.005 0.000 0.768 117 A CB -0.648 18.358 19.000 0.009 0.000 0.790 117 A HN 0.534 nan 8.150 nan 0.000 0.478 118 G N -1.190 107.606 108.800 -0.007 0.000 2.213 118 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 118 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 118 G C 0.201 175.090 174.900 -0.019 0.000 0.992 118 G CA 0.002 45.095 45.100 -0.011 0.000 0.632 118 G HN 0.479 nan 8.290 nan 0.000 0.511 119 I N 1.908 122.464 120.570 -0.024 0.000 2.648 119 I HA 0.213 4.383 4.170 0.000 0.000 0.284 119 I C 0.987 177.065 176.117 -0.066 0.000 1.153 119 I CA -0.167 61.111 61.300 -0.038 0.000 1.426 119 I CB 0.923 38.902 38.000 -0.035 0.000 1.381 119 I HN 0.297 nan 8.210 nan 0.000 0.571 120 E N 5.904 126.052 120.200 -0.087 0.000 2.344 120 E HA 0.203 4.553 4.350 0.000 0.000 0.270 120 E C -1.321 175.154 176.600 -0.209 0.000 1.021 120 E CA -0.377 55.946 56.400 -0.128 0.000 0.887 120 E CB 1.037 30.659 29.700 -0.129 0.000 0.997 120 E HN 0.385 nan 8.360 nan 0.000 0.429 121 V N 6.737 126.529 119.914 -0.203 0.000 2.305 121 V HA 0.276 4.396 4.120 0.000 0.000 0.275 121 V C -0.175 175.756 176.094 -0.271 0.000 1.020 121 V CA -0.755 61.398 62.300 -0.246 0.000 0.811 121 V CB 1.021 32.760 31.823 -0.140 0.000 1.031 121 V HN 0.612 nan 8.190 nan 0.000 0.439 122 R N 4.261 124.482 120.500 -0.464 0.000 2.202 122 R HA 0.470 4.810 4.340 0.000 0.000 0.334 122 R C 0.083 176.273 176.300 -0.184 0.000 1.036 122 R CA -0.154 55.740 56.100 -0.343 0.000 0.878 122 R CB 1.552 31.557 30.300 -0.493 0.000 1.067 122 R HN 0.947 nan 8.270 nan 0.000 0.457 123 E N 0.301 120.460 120.200 -0.068 0.000 2.312 123 E HA 0.638 4.988 4.350 0.000 0.000 0.267 123 E C 0.227 176.843 176.600 0.026 0.000 0.894 123 E CA -0.882 55.514 56.400 -0.008 0.000 0.773 123 E CB 1.920 31.609 29.700 -0.018 0.000 1.241 123 E HN 0.480 nan 8.360 nan 0.000 0.432 124 G N 1.541 110.368 108.800 0.046 0.000 2.229 124 G HA2 -0.166 3.794 3.960 0.000 0.000 0.189 124 G HA3 -0.166 3.794 3.960 0.000 0.000 0.189 124 G C 0.125 175.064 174.900 0.065 0.000 1.000 124 G CA -0.137 44.991 45.100 0.048 0.000 0.663 124 G HN 0.489 nan 8.290 nan 0.000 0.493 125 I N 1.989 122.614 120.570 0.092 0.000 2.742 125 I HA 0.201 4.371 4.170 0.000 0.000 0.287 125 I C 1.751 177.921 176.117 0.088 0.000 1.186 125 I CA 0.169 61.533 61.300 0.107 0.000 1.417 125 I CB -0.810 37.284 38.000 0.156 0.000 1.377 125 I HN 0.404 nan 8.210 nan 0.000 0.556 126 L N 3.998 125.263 121.223 0.070 0.000 3.795 126 L HA -0.285 4.055 4.340 0.000 0.000 0.489 126 L C 1.611 178.509 176.870 0.047 0.000 1.259 126 L CA 0.524 55.395 54.840 0.052 0.000 0.765 126 L CB -1.173 40.916 42.059 0.050 0.000 1.519 126 L HN 0.864 nan 8.230 nan 0.000 0.842 127 A N -0.904 121.943 122.820 0.045 0.000 2.119 127 A HA -0.081 4.239 4.320 0.000 0.000 0.216 127 A C 1.643 179.249 177.584 0.036 0.000 1.152 127 A CA 1.581 53.643 52.037 0.042 0.000 0.708 127 A CB -0.130 18.894 19.000 0.040 0.000 0.805 127 A HN 0.658 nan 8.150 nan 0.000 0.460 128 D N -0.622 119.797 120.400 0.031 0.000 2.213 128 D HA -0.026 4.614 4.640 0.000 0.000 0.205 128 D C 1.926 178.240 176.300 0.024 0.000 0.961 128 D CA 0.976 54.993 54.000 0.028 0.000 0.853 128 D CB -0.158 40.657 40.800 0.024 0.000 0.967 128 D HN 0.347 nan 8.370 nan 0.000 0.496 129 Q N 0.557 120.369 119.800 0.020 0.000 2.137 129 Q HA 0.182 4.522 4.340 0.000 0.000 0.198 129 Q C 1.961 177.969 176.000 0.013 0.000 0.960 129 Q CA 1.251 57.062 55.803 0.012 0.000 0.847 129 Q CB -0.394 28.349 28.738 0.007 0.000 0.915 129 Q HN 0.285 nan 8.270 nan 0.000 0.448 130 A N 0.065 122.898 122.820 0.022 0.000 2.167 130 A HA -0.079 4.241 4.320 0.000 0.000 0.214 130 A C 1.898 179.499 177.584 0.028 0.000 1.151 130 A CA 1.167 53.218 52.037 0.023 0.000 0.735 130 A CB -0.153 18.866 19.000 0.032 0.000 0.802 130 A HN 0.252 nan 8.150 nan 0.000 0.467 131 E N -0.034 120.186 120.200 0.033 0.000 2.060 131 E HA -0.029 4.321 4.350 0.000 0.000 0.189 131 E C 2.138 178.761 176.600 0.037 0.000 0.974 131 E CA 0.687 57.113 56.400 0.044 0.000 0.808 131 E CB -0.134 29.592 29.700 0.044 0.000 0.768 131 E HN 0.253 nan 8.360 nan 0.000 0.453 132 R N 0.245 120.759 120.500 0.023 0.000 2.152 132 R HA -0.078 4.262 4.340 0.000 0.000 0.232 132 R C 2.208 178.504 176.300 -0.007 0.000 1.117 132 R CA 0.602 56.708 56.100 0.011 0.000 0.981 132 R CB -0.705 29.600 30.300 0.009 0.000 0.870 132 R HN 0.282 nan 8.270 nan 0.000 0.451 133 L N 0.996 122.216 121.223 -0.005 0.000 2.201 133 L HA -0.046 4.294 4.340 0.000 0.000 0.212 133 L C 0.275 177.127 176.870 -0.031 0.000 1.105 133 L CA 1.718 56.544 54.840 -0.022 0.000 0.775 133 L CB -0.030 42.017 42.059 -0.020 0.000 0.913 133 L HN 0.018 nan 8.230 nan 0.000 0.440 134 N N -0.536 118.163 118.700 -0.002 0.000 2.622 134 N HA 0.029 4.769 4.740 0.000 0.000 0.304 134 N C 0.716 176.260 175.510 0.057 0.000 1.844 134 N CA 0.082 53.149 53.050 0.028 0.000 0.886 134 N CB 0.564 39.092 38.487 0.069 0.000 1.366 134 N HN 0.363 nan 8.380 nan 0.000 0.491 135 E N 1.142 121.328 120.200 -0.024 0.000 2.108 135 E HA -0.229 4.121 4.350 0.000 0.000 0.203 135 E C 1.167 177.724 176.600 -0.071 0.000 1.022 135 E CA 1.612 57.991 56.400 -0.035 0.000 0.823 135 E CB 0.364 30.001 29.700 -0.104 0.000 0.744 135 E HN 0.290 nan 8.360 nan 0.000 0.456 136 K N -0.473 119.751 120.400 -0.293 0.000 2.031 136 K HA -0.126 4.194 4.320 0.000 0.000 0.205 136 K C 2.109 178.787 176.600 0.130 0.000 1.049 136 K CA 1.248 57.374 56.287 -0.268 0.000 0.939 136 K CB -0.370 31.861 32.500 -0.447 0.000 0.717 136 K HN 0.151 nan 8.250 nan 0.000 0.438 137 F N 2.083 122.039 119.950 0.010 0.000 2.069 137 F HA -0.265 4.262 4.527 0.000 0.000 0.298 137 F C 1.843 177.748 175.800 0.174 0.000 1.113 137 F CA 1.185 59.245 58.000 0.101 0.000 1.214 137 F CB -0.269 38.748 39.000 0.029 0.000 0.978 137 F HN -0.149 nan 8.300 nan 0.000 0.474 138 L N 0.684 122.062 121.223 0.258 0.000 1.991 138 L HA -0.316 4.024 4.340 0.000 0.000 0.221 138 L C 2.479 179.389 176.870 0.067 0.000 1.079 138 L CA 2.475 57.404 54.840 0.148 0.000 0.778 138 L CB -1.873 40.291 42.059 0.175 0.000 0.893 138 L HN 0.365 nan 8.230 nan 0.000 0.437 139 H N -1.292 117.833 119.070 0.093 0.000 2.252 139 H HA -0.314 4.242 4.556 0.000 0.000 0.292 139 H C 2.112 177.481 175.328 0.069 0.000 1.082 139 H CA 2.457 58.575 56.048 0.116 0.000 1.229 139 H CB -0.565 29.360 29.762 0.272 0.000 1.353 139 H HN 0.234 nan 8.280 nan 0.000 0.488 140 F N 0.361 120.302 119.950 -0.016 0.000 2.045 140 F HA -0.333 4.194 4.527 -0.000 0.000 0.297 140 F C 2.486 178.139 175.800 -0.245 0.000 1.114 140 F CA 2.252 60.178 58.000 -0.124 0.000 1.207 140 F CB -0.821 38.115 39.000 -0.108 0.000 0.964 140 F HN 0.302 nan 8.300 nan 0.000 0.486 141 M N 0.016 119.327 119.600 -0.482 0.000 2.202 141 M HA -0.156 4.324 4.480 0.000 0.000 0.262 141 M C 2.219 178.288 176.300 -0.385 0.000 1.063 141 M CA 1.551 56.511 55.300 -0.566 0.000 1.097 141 M CB -0.485 31.798 32.600 -0.530 0.000 1.382 141 M HN 0.104 nan 8.290 nan 0.000 0.413 142 R N -1.384 118.937 120.500 -0.297 0.000 2.066 142 R HA 0.001 4.341 4.340 0.000 0.000 0.224 142 R C 2.145 178.290 176.300 -0.259 0.000 1.122 142 R CA 1.801 57.767 56.100 -0.223 0.000 0.974 142 R CB -0.314 29.895 30.300 -0.152 0.000 0.871 142 R HN 0.540 nan 8.270 nan 0.000 0.435 143 T N -3.970 110.368 114.554 -0.359 0.000 3.051 143 T HA 0.191 4.541 4.350 0.000 0.000 0.255 143 T C 1.360 175.892 174.700 -0.280 0.000 1.085 143 T CA 0.595 62.499 62.100 -0.327 0.000 1.109 143 T CB 0.595 69.184 68.868 -0.465 0.000 0.921 143 T HN 0.360 nan 8.240 nan 0.000 0.488 144 G N 1.118 109.687 108.800 -0.385 0.000 2.159 144 G HA2 -0.177 3.783 3.960 0.000 0.000 0.256 144 G HA3 -0.177 3.783 3.960 0.000 0.000 0.256 144 G C -0.145 174.669 174.900 -0.142 0.000 0.977 144 G CA 0.384 45.256 45.100 -0.380 0.000 0.652 144 G HN 0.648 nan 8.290 nan 0.000 0.531 145 L N 0.142 121.349 121.223 -0.027 0.000 2.354 145 L HA 0.509 4.849 4.340 0.000 0.000 0.269 145 L C -2.161 174.959 176.870 0.417 0.000 1.005 145 L CA -2.545 52.408 54.840 0.188 0.000 0.819 145 L CB 2.301 44.437 42.059 0.129 0.000 1.311 145 L HN -0.165 nan 8.230 nan 0.000 0.423 146 P HA -0.056 nan 4.420 nan 0.000 0.271 146 P C -1.299 176.235 177.300 0.389 0.000 1.233 146 P CA -0.058 63.264 63.100 0.370 0.000 0.789 146 P CB 0.308 32.133 31.700 0.208 0.000 0.951 147 Y N 1.342 121.761 120.300 0.199 0.000 2.436 147 Y HA 0.274 4.824 4.550 0.000 0.000 0.343 147 Y C -0.471 175.460 175.900 0.051 0.000 1.008 147 Y CA 0.060 58.182 58.100 0.037 0.000 1.241 147 Y CB 0.179 38.649 38.460 0.017 0.000 1.153 147 Y HN -0.026 nan 8.280 nan 0.000 0.521 148 V N 6.463 126.201 119.914 -0.293 0.000 2.350 148 V HA 0.295 4.415 4.120 0.000 0.000 0.276 148 V C -0.155 175.807 176.094 -0.219 0.000 1.028 148 V CA -0.537 61.668 62.300 -0.159 0.000 0.860 148 V CB 1.260 33.037 31.823 -0.076 0.000 0.990 148 V HN 0.811 nan 8.190 nan 0.000 0.453 149 T N 6.912 121.412 114.554 -0.090 0.000 2.770 149 T HA 0.595 4.945 4.350 0.000 0.000 0.283 149 T C -0.269 174.288 174.700 -0.239 0.000 0.988 149 T CA -0.317 61.725 62.100 -0.097 0.000 0.957 149 T CB 0.824 69.719 68.868 0.044 0.000 0.930 149 T HN 0.336 nan 8.240 nan 0.000 0.443 150 L N 3.339 124.363 121.223 -0.332 0.000 2.325 150 L HA 0.666 5.006 4.340 0.000 0.000 0.279 150 L C 0.271 176.860 176.870 -0.469 0.000 1.054 150 L CA -0.875 53.671 54.840 -0.491 0.000 0.804 150 L CB 1.025 42.697 42.059 -0.646 0.000 1.200 150 L HN 0.278 nan 8.230 nan 0.000 0.436 151 K N 2.386 122.532 120.400 -0.422 0.000 2.464 151 K HA 0.876 5.196 4.320 0.000 0.000 0.253 151 K C -1.858 174.716 176.600 -0.043 0.000 0.933 151 K CA -0.452 55.693 56.287 -0.237 0.000 0.801 151 K CB 2.480 34.893 32.500 -0.146 0.000 1.271 151 K HN 0.727 nan 8.250 nan 0.000 0.430 152 A N 1.457 124.349 122.820 0.121 0.000 2.589 152 A HA 0.779 5.099 4.320 0.000 0.000 0.296 152 A C -1.769 175.889 177.584 0.122 0.000 1.062 152 A CA -0.419 51.735 52.037 0.196 0.000 0.686 152 A CB 1.543 20.684 19.000 0.235 0.000 1.282 152 A HN 0.699 nan 8.150 nan 0.000 0.404 153 A N 0.357 123.229 122.820 0.088 0.000 2.355 153 A HA 1.011 5.331 4.320 0.000 0.000 0.317 153 A C -0.098 177.497 177.584 0.019 0.000 1.094 153 A CA 0.111 52.206 52.037 0.097 0.000 0.764 153 A CB 1.160 20.251 19.000 0.151 0.000 1.230 153 A HN 2.648 nan 8.150 nan 0.000 0.448 154 A N 0.968 123.816 122.820 0.047 0.000 2.602 154 A HA 0.827 5.147 4.320 0.000 0.000 0.290 154 A C 0.123 177.855 177.584 0.246 0.000 1.114 154 A CA 0.083 52.186 52.037 0.111 0.000 0.683 154 A CB 0.443 19.478 19.000 0.058 0.000 1.281 154 A HN 2.046 nan 8.150 nan 0.000 0.416 155 S N -0.345 115.446 115.700 0.150 0.000 2.608 155 S HA 0.327 4.797 4.470 0.000 0.000 0.261 155 S C 1.019 175.646 174.600 0.045 0.000 1.314 155 S CA 0.200 58.461 58.200 0.103 0.000 0.992 155 S CB 0.457 63.683 63.200 0.044 0.000 0.935 155 S HN 1.629 nan 8.310 nan 0.000 0.564 156 L N 0.662 121.848 121.223 -0.062 0.000 2.191 156 L HA -0.037 4.303 4.340 0.000 0.000 0.212 156 L C 1.424 178.106 176.870 -0.313 0.000 1.103 156 L CA 1.838 56.508 54.840 -0.282 0.000 0.769 156 L CB -0.754 41.199 42.059 -0.177 0.000 0.908 156 L HN 0.882 nan 8.230 nan 0.000 0.438 157 D N -1.274 119.033 120.400 -0.155 0.000 2.413 157 D HA 0.101 4.741 4.640 0.000 0.000 0.237 157 D C 1.352 177.595 176.300 -0.096 0.000 1.171 157 D CA 0.462 54.389 54.000 -0.122 0.000 0.839 157 D CB -0.659 40.099 40.800 -0.069 0.000 0.950 157 D HN 0.338 nan 8.370 nan 0.000 0.499 158 G N 0.738 109.471 108.800 -0.113 0.000 2.203 158 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 158 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 158 G C 0.150 175.044 174.900 -0.009 0.000 1.012 158 G CA 0.172 45.258 45.100 -0.022 0.000 0.749 158 G HN 0.346 nan 8.290 nan 0.000 0.512 159 K N -0.123 120.278 120.400 0.002 0.000 2.118 159 K HA 0.636 4.957 4.320 0.000 0.000 0.254 159 K C 1.468 178.074 176.600 0.011 0.000 0.961 159 K CA -0.541 55.746 56.287 0.002 0.000 0.876 159 K CB 1.416 33.918 32.500 0.004 0.000 1.077 159 K HN 0.468 nan 8.250 nan 0.000 0.440 160 I N -2.352 118.219 120.570 0.002 0.000 4.154 160 I HA 0.455 4.625 4.170 0.000 0.000 0.334 160 I C 0.163 176.282 176.117 0.003 0.000 1.371 160 I CA -0.400 60.901 61.300 0.002 0.000 1.110 160 I CB 0.795 38.788 38.000 -0.011 0.000 1.085 160 I HN 0.376 nan 8.210 nan 0.000 0.398 161 A N 0.982 123.807 122.820 0.008 0.000 2.522 161 A HA 0.550 4.870 4.320 0.000 0.000 0.291 161 A C -0.058 177.536 177.584 0.017 0.000 1.039 161 A CA -0.014 52.028 52.037 0.008 0.000 0.643 161 A CB 0.339 19.337 19.000 -0.003 0.000 1.310 161 A HN 0.300 nan 8.150 nan 0.000 0.436 162 T N -1.087 113.479 114.554 0.020 0.000 2.770 162 T HA 0.476 4.826 4.350 0.000 0.000 0.281 162 T C 1.443 176.160 174.700 0.029 0.000 0.981 162 T CA 0.521 62.638 62.100 0.027 0.000 0.955 162 T CB 0.601 69.489 68.868 0.032 0.000 1.060 162 T HN 1.798 nan 8.240 nan 0.000 0.531 163 S N -0.604 115.119 115.700 0.039 0.000 2.474 163 S HA -0.069 4.401 4.470 0.000 0.000 0.235 163 S C 1.699 176.320 174.600 0.035 0.000 0.997 163 S CA 0.877 59.111 58.200 0.056 0.000 0.949 163 S CB -1.163 62.086 63.200 0.081 0.000 0.766 163 S HN 1.051 nan 8.310 nan 0.000 0.517 164 T N -2.674 111.894 114.554 0.023 0.000 3.186 164 T HA 0.548 4.899 4.350 0.000 0.000 0.257 164 T C 1.366 176.067 174.700 0.001 0.000 1.029 164 T CA 0.306 62.412 62.100 0.010 0.000 0.916 164 T CB -0.228 68.647 68.868 0.011 0.000 1.041 164 T HN 0.945 nan 8.240 nan 0.000 0.562 165 G N 1.286 110.087 108.800 0.002 0.000 2.168 165 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 165 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 165 G C -0.153 174.737 174.900 -0.017 0.000 0.977 165 G CA 0.170 45.265 45.100 -0.009 0.000 0.659 165 G HN 0.706 nan 8.290 nan 0.000 0.533 166 D N 0.748 121.142 120.400 -0.009 0.000 2.382 166 D HA 0.499 5.139 4.640 0.000 0.000 0.245 166 D C 0.795 177.081 176.300 -0.022 0.000 1.120 166 D CA 0.876 54.863 54.000 -0.021 0.000 0.890 166 D CB 0.866 41.667 40.800 0.001 0.000 1.201 166 D HN 0.670 nan 8.370 nan 0.000 0.433 167 S N 1.657 117.321 115.700 -0.060 0.000 2.645 167 S HA 0.201 4.671 4.470 0.000 0.000 0.168 167 S C 0.377 174.896 174.600 -0.135 0.000 0.988 167 S CA -0.788 57.378 58.200 -0.057 0.000 1.132 167 S CB 0.172 63.348 63.200 -0.041 0.000 1.691 167 S HN 0.450 nan 8.310 nan 0.000 0.457 168 K N 0.374 120.630 120.400 -0.239 0.000 2.166 168 K HA 0.182 4.502 4.320 0.000 0.000 0.201 168 K C -0.035 176.200 176.600 -0.609 0.000 1.052 168 K CA 0.355 56.306 56.287 -0.559 0.000 0.969 168 K CB 0.189 32.071 32.500 -1.029 0.000 0.761 168 K HN 0.566 nan 8.250 nan 0.000 0.459 169 W N 1.445 122.746 121.300 0.002 0.000 1.710 169 W HA 0.272 4.932 4.660 0.000 0.000 0.326 169 W C 0.554 177.077 176.519 0.007 0.000 0.801 169 W CA -0.870 56.476 57.345 0.002 0.000 2.715 169 W CB 0.118 29.579 29.460 0.002 0.000 1.934 169 W HN -0.049 nan 8.180 nan 0.000 0.609 170 I N 0.961 121.612 120.570 0.135 0.000 2.186 170 I HA -0.084 4.086 4.170 0.000 0.000 0.228 170 I C 1.461 177.643 176.117 0.108 0.000 1.062 170 I CA 1.531 62.898 61.300 0.112 0.000 1.347 170 I CB -1.324 36.718 38.000 0.071 0.000 1.122 170 I HN -0.192 nan 8.210 nan 0.000 0.402 171 T N 0.876 115.474 114.554 0.073 0.000 2.856 171 T HA 0.369 4.719 4.350 0.000 0.000 0.292 171 T C 0.334 175.054 174.700 0.033 0.000 0.980 171 T CA -0.733 61.394 62.100 0.044 0.000 1.091 171 T CB 1.179 70.043 68.868 -0.007 0.000 0.936 171 T HN 0.362 nan 8.240 nan 0.000 0.503 172 S N 1.988 117.703 115.700 0.026 0.000 2.600 172 S HA 0.153 4.623 4.470 0.000 0.000 0.265 172 S C 1.102 175.696 174.600 -0.010 0.000 1.325 172 S CA -0.800 57.420 58.200 0.033 0.000 1.002 172 S CB 0.526 63.743 63.200 0.028 0.000 0.921 172 S HN 0.702 nan 8.310 nan 0.000 0.554 173 E N 0.725 120.930 120.200 0.009 0.000 2.333 173 E HA -0.144 4.206 4.350 0.000 0.000 0.200 173 E C 1.998 178.573 176.600 -0.041 0.000 1.010 173 E CA 1.147 57.540 56.400 -0.012 0.000 0.841 173 E CB -0.706 28.999 29.700 0.008 0.000 0.757 173 E HN 0.743 nan 8.360 nan 0.000 0.508 174 A N 1.063 123.854 122.820 -0.049 0.000 1.840 174 A HA 0.011 4.331 4.320 0.000 0.000 0.214 174 A C 2.434 179.935 177.584 -0.138 0.000 1.198 174 A CA 1.659 53.657 52.037 -0.065 0.000 0.608 174 A CB -0.722 18.253 19.000 -0.041 0.000 0.839 174 A HN 0.271 nan 8.150 nan 0.000 0.443 175 A N 0.078 122.767 122.820 -0.219 0.000 1.917 175 A HA -0.227 4.093 4.320 0.000 0.000 0.219 175 A C 2.215 179.485 177.584 -0.523 0.000 1.182 175 A CA 1.872 53.585 52.037 -0.541 0.000 0.633 175 A CB -0.509 18.134 19.000 -0.596 0.000 0.819 175 A HN 0.573 nan 8.150 nan 0.000 0.448 176 R N -1.229 119.120 120.500 -0.252 0.000 2.092 176 R HA -0.096 4.244 4.340 0.000 0.000 0.231 176 R C 2.428 178.684 176.300 -0.074 0.000 1.119 176 R CA 1.270 57.294 56.100 -0.126 0.000 0.970 176 R CB -0.244 30.018 30.300 -0.064 0.000 0.864 176 R HN 0.509 nan 8.270 nan 0.000 0.440 177 Q N 0.698 120.449 119.800 -0.083 0.000 2.187 177 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 177 Q C 1.449 177.415 176.000 -0.056 0.000 0.957 177 Q CA 1.283 57.055 55.803 -0.052 0.000 0.857 177 Q CB -0.005 28.705 28.738 -0.046 0.000 0.929 177 Q HN 0.274 nan 8.270 nan 0.000 0.453 178 D N -0.105 120.244 120.400 -0.084 0.000 2.103 178 D HA -0.072 4.568 4.640 0.000 0.000 0.199 178 D C 1.637 177.952 176.300 0.026 0.000 0.978 178 D CA 1.242 55.217 54.000 -0.042 0.000 0.829 178 D CB 0.150 40.947 40.800 -0.005 0.000 0.981 178 D HN 0.199 nan 8.370 nan 0.000 0.464 179 A N 1.196 124.078 122.820 0.104 0.000 1.927 179 A HA -0.256 4.064 4.320 0.000 0.000 0.220 179 A C 2.158 179.881 177.584 0.232 0.000 1.185 179 A CA 1.749 54.002 52.037 0.360 0.000 0.639 179 A CB -0.669 18.520 19.000 0.314 0.000 0.820 179 A HN 0.265 nan 8.150 nan 0.000 0.451 180 Q N -0.324 119.531 119.800 0.093 0.000 2.062 180 Q HA -0.333 4.007 4.340 0.000 0.000 0.209 180 Q C 2.271 178.254 176.000 -0.027 0.000 0.996 180 Q CA 2.354 58.188 55.803 0.051 0.000 0.859 180 Q CB -0.734 28.011 28.738 0.011 0.000 0.920 180 Q HN 1.021 nan 8.270 nan 0.000 0.415 181 Q N -0.318 119.403 119.800 -0.131 0.000 2.124 181 Q HA -0.267 4.073 4.340 0.000 0.000 0.215 181 Q C 1.903 177.751 176.000 -0.253 0.000 1.015 181 Q CA 2.474 58.136 55.803 -0.234 0.000 0.890 181 Q CB -1.182 27.335 28.738 -0.370 0.000 0.966 181 Q HN 0.495 nan 8.270 nan 0.000 0.412 182 Y N 0.603 120.805 120.300 -0.162 0.000 2.151 182 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 182 Y C 2.516 178.278 175.900 -0.230 0.000 1.166 182 Y CA 1.385 59.294 58.100 -0.317 0.000 1.163 182 Y CB -0.162 37.700 38.460 -0.995 0.000 0.974 182 Y HN 0.083 nan 8.280 nan 0.000 0.511 183 R N 0.749 121.227 120.500 -0.036 0.000 2.226 183 R HA -0.194 4.146 4.340 0.000 0.000 0.246 183 R C 1.854 178.187 176.300 0.056 0.000 1.161 183 R CA 1.895 58.040 56.100 0.074 0.000 0.997 183 R CB -0.207 30.156 30.300 0.105 0.000 0.870 183 R HN 0.504 nan 8.270 nan 0.000 0.465 184 K N -1.247 119.161 120.400 0.013 0.000 2.367 184 K HA 0.067 4.387 4.320 0.000 0.000 0.195 184 K C 1.053 177.637 176.600 -0.026 0.000 1.060 184 K CA 0.971 57.254 56.287 -0.008 0.000 1.022 184 K CB 0.531 33.013 32.500 -0.030 0.000 0.894 184 K HN 0.031 nan 8.250 nan 0.000 0.540 185 T N -1.120 113.417 114.554 -0.027 0.000 3.235 185 T HA 0.140 4.490 4.350 0.000 0.000 0.251 185 T C -0.006 174.520 174.700 -0.290 0.000 1.060 185 T CA -0.504 61.520 62.100 -0.127 0.000 0.949 185 T CB -0.376 68.411 68.868 -0.135 0.000 1.020 185 T HN 0.158 nan 8.240 nan 0.000 0.564 186 H N 0.160 119.206 119.070 -0.041 0.000 2.865 186 H HA 0.365 4.921 4.556 0.000 0.000 0.372 186 H C 0.180 175.488 175.328 -0.033 0.000 1.173 186 H CA -0.680 55.358 56.048 -0.017 0.000 1.147 186 H CB 2.164 31.941 29.762 0.026 0.000 1.805 186 H HN 0.123 nan 8.280 nan 0.000 0.553 187 Q N 0.494 120.335 119.800 0.067 0.000 2.424 187 Q HA 0.089 4.429 4.340 0.000 0.000 0.204 187 Q C -0.127 175.846 176.000 -0.045 0.000 0.933 187 Q CA 0.292 56.081 55.803 -0.024 0.000 0.929 187 Q CB 0.660 29.356 28.738 -0.069 0.000 1.037 187 Q HN 0.568 nan 8.270 nan 0.000 0.511 188 S N -0.555 115.157 115.700 0.020 0.000 2.567 188 S HA 0.528 4.998 4.470 0.000 0.000 0.270 188 S C -1.153 173.461 174.600 0.024 0.000 1.152 188 S CA -1.046 57.133 58.200 -0.036 0.000 0.835 188 S CB 1.408 64.548 63.200 -0.099 0.000 1.115 188 S HN 0.047 nan 8.310 nan 0.000 0.459 189 I N 2.140 122.704 120.570 -0.009 0.000 2.406 189 I HA 0.510 4.680 4.170 0.000 0.000 0.290 189 I C -0.702 175.388 176.117 -0.046 0.000 0.999 189 I CA -0.934 60.362 61.300 -0.006 0.000 1.124 189 I CB 1.294 39.305 38.000 0.019 0.000 1.289 189 I HN 0.684 nan 8.210 nan 0.000 0.441 190 L N 6.962 128.128 121.223 -0.093 0.000 2.317 190 L HA 0.758 5.098 4.340 0.000 0.000 0.281 190 L C -0.858 175.954 176.870 -0.097 0.000 1.024 190 L CA -0.464 54.334 54.840 -0.069 0.000 0.810 190 L CB 1.911 43.929 42.059 -0.068 0.000 1.240 190 L HN 0.506 nan 8.230 nan 0.000 0.427 191 V N 3.293 123.181 119.914 -0.044 0.000 3.167 191 V HA 0.709 4.829 4.120 0.000 0.000 0.293 191 V C -0.011 176.071 176.094 -0.020 0.000 1.379 191 V CA -0.351 61.912 62.300 -0.062 0.000 1.019 191 V CB 2.388 34.171 31.823 -0.067 0.000 1.115 191 V HN 0.923 nan 8.190 nan 0.000 0.442 192 G N 1.600 110.377 108.800 -0.037 0.000 2.451 192 G HA2 0.486 4.446 3.960 0.000 0.000 0.303 192 G HA3 0.486 4.446 3.960 0.000 0.000 0.303 192 G C 1.123 176.014 174.900 -0.014 0.000 1.166 192 G CA 0.152 45.243 45.100 -0.015 0.000 0.884 192 G HN 1.451 nan 8.290 nan 0.000 0.514 193 V N 0.631 120.546 119.914 0.002 0.000 2.453 193 V HA -0.152 3.968 4.120 0.000 0.000 0.252 193 V C 2.776 178.860 176.094 -0.017 0.000 1.068 193 V CA 2.195 64.494 62.300 -0.001 0.000 1.070 193 V CB -1.522 30.305 31.823 0.005 0.000 0.664 193 V HN 0.780 nan 8.190 nan 0.000 0.461 194 G N 0.053 108.839 108.800 -0.025 0.000 2.476 194 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 194 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 194 G C 1.580 176.457 174.900 -0.038 0.000 1.164 194 G CA 1.770 46.850 45.100 -0.033 0.000 0.768 194 G HN 0.485 nan 8.290 nan 0.000 0.560 195 T N 0.361 114.887 114.554 -0.046 0.000 2.720 195 T HA -0.104 4.246 4.350 0.000 0.000 0.268 195 T C 2.563 177.242 174.700 -0.036 0.000 1.037 195 T CA 1.292 63.363 62.100 -0.049 0.000 1.144 195 T CB -0.207 68.624 68.868 -0.061 0.000 0.864 195 T HN 0.076 nan 8.240 nan 0.000 0.444 196 V N 1.286 121.184 119.914 -0.028 0.000 2.270 196 V HA -0.126 3.994 4.120 0.000 0.000 0.245 196 V C 2.306 178.386 176.094 -0.024 0.000 1.043 196 V CA 1.577 63.864 62.300 -0.022 0.000 1.014 196 V CB -0.416 31.399 31.823 -0.013 0.000 0.645 196 V HN 0.468 nan 8.190 nan 0.000 0.447 197 K N 0.252 120.638 120.400 -0.023 0.000 2.360 197 K HA -0.046 4.274 4.320 0.000 0.000 0.201 197 K C 2.032 178.616 176.600 -0.027 0.000 1.046 197 K CA 1.266 57.539 56.287 -0.024 0.000 0.945 197 K CB -0.223 32.264 32.500 -0.022 0.000 0.750 197 K HN 0.511 nan 8.250 nan 0.000 0.464 198 A N 1.311 124.113 122.820 -0.031 0.000 1.887 198 A HA -0.042 4.278 4.320 0.000 0.000 0.210 198 A C 1.305 178.867 177.584 -0.036 0.000 1.221 198 A CA 0.968 52.985 52.037 -0.034 0.000 0.635 198 A CB 0.185 19.162 19.000 -0.039 0.000 0.881 198 A HN 0.093 nan 8.150 nan 0.000 0.456 199 D N -1.147 119.231 120.400 -0.036 0.000 2.433 199 D HA 0.041 4.681 4.640 0.000 0.000 0.211 199 D C -0.151 176.131 176.300 -0.030 0.000 1.114 199 D CA 0.126 54.104 54.000 -0.037 0.000 0.837 199 D CB -0.116 40.660 40.800 -0.040 0.000 0.984 199 D HN 0.326 nan 8.370 nan 0.000 0.505 200 N N 2.208 120.892 118.700 -0.026 0.000 2.678 200 N HA -0.122 4.618 4.740 0.000 0.000 0.268 200 N C -2.422 173.078 175.510 -0.017 0.000 1.010 200 N CA 0.186 53.223 53.050 -0.021 0.000 0.784 200 N CB -0.366 38.108 38.487 -0.020 0.000 0.905 200 N HN 0.158 nan 8.380 nan 0.000 0.552 201 P HA 0.100 nan 4.420 nan 0.000 0.275 201 P C 0.250 177.549 177.300 -0.003 0.000 1.266 201 P CA -0.344 62.749 63.100 -0.011 0.000 0.793 201 P CB 1.184 32.877 31.700 -0.013 0.000 1.074 202 S N -0.708 114.994 115.700 0.002 0.000 2.497 202 S HA 0.109 4.579 4.470 0.000 0.000 0.221 202 S C 0.975 175.581 174.600 0.010 0.000 1.037 202 S CA -0.218 57.986 58.200 0.008 0.000 0.920 202 S CB -0.944 62.261 63.200 0.009 0.000 0.800 202 S HN 0.419 nan 8.310 nan 0.000 0.505 203 L N 2.328 123.557 121.223 0.011 0.000 3.823 203 L HA -0.155 4.185 4.340 0.000 0.000 0.525 203 L C -0.456 176.425 176.870 0.019 0.000 1.247 203 L CA 0.453 55.303 54.840 0.016 0.000 0.776 203 L CB -2.260 39.803 42.059 0.007 0.000 1.443 203 L HN 0.525 nan 8.230 nan 0.000 0.831 204 T N -2.990 111.578 114.554 0.023 0.000 2.956 204 T HA 0.531 4.881 4.350 0.000 0.000 0.312 204 T C 0.047 174.762 174.700 0.025 0.000 1.151 204 T CA -0.506 61.605 62.100 0.019 0.000 1.024 204 T CB 1.571 70.447 68.868 0.012 0.000 1.140 204 T HN 0.312 nan 8.240 nan 0.000 0.473 205 C N 2.967 122.281 119.300 0.023 0.000 2.416 205 C HA 0.492 4.952 4.460 0.000 0.000 0.355 205 C C 1.841 176.836 174.990 0.009 0.000 1.211 205 C CA -0.952 58.078 59.018 0.020 0.000 1.699 205 C CB -1.384 26.364 27.740 0.015 0.000 2.310 205 C HN 1.066 nan 8.230 nan 0.000 0.539 206 R N 1.254 121.759 120.500 0.009 0.000 2.127 206 R HA -0.048 4.292 4.340 0.000 0.000 0.238 206 R C 0.382 176.681 176.300 -0.001 0.000 1.134 206 R CA 0.679 56.781 56.100 0.004 0.000 0.975 206 R CB -0.422 29.881 30.300 0.004 0.000 0.865 206 R HN 0.688 nan 8.270 nan 0.000 0.447 207 L N 2.697 123.917 121.223 -0.005 0.000 2.737 207 L HA -0.015 4.325 4.340 0.000 0.000 0.279 207 L C -2.071 174.793 176.870 -0.010 0.000 1.200 207 L CA -0.432 54.401 54.840 -0.011 0.000 0.952 207 L CB -0.519 41.529 42.059 -0.019 0.000 1.240 207 L HN -0.155 nan 8.230 nan 0.000 0.486 208 P HA 0.108 nan 4.420 nan 0.000 0.267 208 P C 0.104 177.398 177.300 -0.009 0.000 1.328 208 P CA 0.296 63.392 63.100 -0.007 0.000 0.990 208 P CB 0.159 31.855 31.700 -0.005 0.000 1.168 209 N N 1.717 120.411 118.700 -0.009 0.000 3.608 209 N HA 0.011 4.751 4.740 0.000 0.000 0.134 209 N C -1.211 174.292 175.510 -0.010 0.000 0.977 209 N CA -0.077 52.967 53.050 -0.010 0.000 3.004 209 N CB 0.125 38.603 38.487 -0.015 0.000 1.225 209 N HN 0.086 nan 8.380 nan 0.000 0.796 210 V N -0.870 119.039 119.914 -0.008 0.000 2.444 210 V HA 0.653 4.773 4.120 0.000 0.000 0.294 210 V C 0.188 176.279 176.094 -0.004 0.000 1.022 210 V CA -0.259 62.036 62.300 -0.008 0.000 0.850 210 V CB 1.226 33.043 31.823 -0.009 0.000 0.992 210 V HN 0.077 nan 8.190 nan 0.000 0.426 211 T N 3.744 118.296 114.554 -0.003 0.000 3.393 211 T HA 0.504 4.854 4.350 0.000 0.000 0.255 211 T C -0.076 174.621 174.700 -0.004 0.000 1.008 211 T CA -0.192 61.909 62.100 0.002 0.000 1.053 211 T CB -0.419 68.455 68.868 0.010 0.000 1.120 211 T HN 0.808 nan 8.240 nan 0.000 0.538 212 K N 2.062 122.454 120.400 -0.014 0.000 2.393 212 K HA 0.040 4.360 4.320 0.000 0.000 0.257 212 K C -0.804 175.775 176.600 -0.035 0.000 1.657 212 K CA -0.145 56.124 56.287 -0.029 0.000 0.811 212 K CB -0.145 32.328 32.500 -0.045 0.000 1.403 212 K HN -0.022 nan 8.250 nan 0.000 0.424 213 Q N 3.095 122.878 119.800 -0.027 0.000 2.304 213 Q HA 0.093 4.433 4.340 0.000 0.000 0.301 213 Q C -1.918 174.050 176.000 -0.053 0.000 1.063 213 Q CA -0.730 55.056 55.803 -0.029 0.000 0.947 213 Q CB 0.226 28.952 28.738 -0.020 0.000 1.201 213 Q HN 0.431 nan 8.270 nan 0.000 0.389 214 P HA 0.056 nan 4.420 nan 0.000 0.272 214 P C -0.429 176.796 177.300 -0.126 0.000 1.230 214 P CA -0.261 62.796 63.100 -0.071 0.000 0.788 214 P CB 0.611 32.302 31.700 -0.016 0.000 0.949 215 V N 3.333 123.116 119.914 -0.218 0.000 2.572 215 V HA 0.088 4.208 4.120 0.000 0.000 0.291 215 V C 1.169 177.118 176.094 -0.240 0.000 1.039 215 V CA -0.019 62.056 62.300 -0.375 0.000 1.055 215 V CB -0.469 30.908 31.823 -0.745 0.000 0.969 215 V HN 0.462 nan 8.190 nan 0.000 0.482 216 R N 3.639 124.026 120.500 -0.189 0.000 2.196 216 R HA 0.549 4.889 4.340 0.000 0.000 0.340 216 R C -1.024 175.268 176.300 -0.013 0.000 1.043 216 R CA -0.353 55.707 56.100 -0.067 0.000 0.883 216 R CB 1.089 31.377 30.300 -0.021 0.000 1.078 216 R HN 0.536 nan 8.270 nan 0.000 0.462 217 V N 5.481 125.412 119.914 0.028 0.000 2.384 217 V HA 0.383 4.504 4.120 0.000 0.000 0.287 217 V C -0.152 176.020 176.094 0.130 0.000 1.020 217 V CA -0.790 61.598 62.300 0.146 0.000 0.850 217 V CB 1.553 33.455 31.823 0.132 0.000 0.987 217 V HN 0.591 nan 8.190 nan 0.000 0.436 218 I N 5.817 126.504 120.570 0.196 0.000 2.378 218 I HA 0.443 4.613 4.170 0.000 0.000 0.291 218 I C -0.199 176.028 176.117 0.184 0.000 0.992 218 I CA -0.725 60.660 61.300 0.141 0.000 1.154 218 I CB 1.698 39.767 38.000 0.115 0.000 1.315 218 I HN 0.392 nan 8.210 nan 0.000 0.448 219 L N 5.508 126.799 121.223 0.112 0.000 2.260 219 L HA 0.370 4.710 4.340 0.000 0.000 0.289 219 L C -0.374 176.549 176.870 0.088 0.000 1.057 219 L CA -0.069 54.836 54.840 0.108 0.000 0.811 219 L CB 0.663 42.745 42.059 0.038 0.000 1.184 219 L HN 0.518 nan 8.230 nan 0.000 0.429 220 D N 1.698 122.165 120.400 0.111 0.000 2.364 220 D HA 0.142 4.782 4.640 0.000 0.000 0.251 220 D C 0.952 177.292 176.300 0.067 0.000 1.282 220 D CA -0.348 53.695 54.000 0.072 0.000 0.927 220 D CB 1.261 42.102 40.800 0.068 0.000 1.267 220 D HN 0.395 nan 8.370 nan 0.000 0.531 221 T N 0.992 115.575 114.554 0.049 0.000 2.649 221 T HA -0.164 4.186 4.350 0.000 0.000 0.268 221 T C 1.533 176.253 174.700 0.034 0.000 1.036 221 T CA 2.172 64.297 62.100 0.041 0.000 1.157 221 T CB -0.025 68.857 68.868 0.023 0.000 0.861 221 T HN 0.456 nan 8.240 nan 0.000 0.445 222 V N -1.070 118.859 119.914 0.025 0.000 3.085 222 V HA 0.488 4.608 4.120 0.000 0.000 0.345 222 V C 0.457 176.561 176.094 0.016 0.000 1.397 222 V CA -0.709 61.602 62.300 0.018 0.000 1.165 222 V CB -0.239 31.591 31.823 0.010 0.000 1.153 222 V HN 0.334 nan 8.190 nan 0.000 0.495 223 L N 2.663 123.900 121.223 0.023 0.000 3.823 223 L HA -0.177 4.163 4.340 0.000 0.000 0.525 223 L C 1.110 177.983 176.870 0.006 0.000 1.247 223 L CA 1.368 56.219 54.840 0.018 0.000 0.776 223 L CB -1.550 40.518 42.059 0.015 0.000 1.443 223 L HN 0.999 nan 8.230 nan 0.000 0.831 224 S N 0.068 115.771 115.700 0.005 0.000 2.554 224 S HA 0.243 4.713 4.470 0.000 0.000 0.226 224 S C 0.844 175.438 174.600 -0.010 0.000 0.980 224 S CA -0.312 57.886 58.200 -0.004 0.000 0.939 224 S CB 0.243 63.441 63.200 -0.004 0.000 0.832 224 S HN 0.498 nan 8.310 nan 0.000 0.486 225 I N 2.962 123.527 120.570 -0.008 0.000 2.815 225 I HA 0.197 4.367 4.170 0.000 0.000 0.291 225 I C -2.524 173.572 176.117 -0.034 0.000 1.209 225 I CA -2.017 59.273 61.300 -0.016 0.000 1.431 225 I CB 0.899 38.894 38.000 -0.008 0.000 1.351 225 I HN 0.051 nan 8.210 nan 0.000 0.585 226 P HA 0.063 nan 4.420 nan 0.000 0.267 226 P C -0.293 176.956 177.300 -0.085 0.000 1.209 226 P CA 0.100 63.170 63.100 -0.051 0.000 0.763 226 P CB 0.553 32.229 31.700 -0.041 0.000 0.816 227 E N 1.795 121.932 120.200 -0.105 0.000 2.268 227 E HA -0.177 4.174 4.350 0.000 0.000 0.195 227 E C 0.490 176.945 176.600 -0.242 0.000 0.995 227 E CA 1.164 57.449 56.400 -0.191 0.000 0.836 227 E CB -0.052 29.549 29.700 -0.165 0.000 0.763 227 E HN 0.629 nan 8.360 nan 0.000 0.491 228 D N -0.196 120.126 120.400 -0.131 0.000 2.342 228 D HA 0.129 4.769 4.640 0.000 0.000 0.221 228 D C 0.045 176.308 176.300 -0.060 0.000 1.101 228 D CA -0.220 53.728 54.000 -0.087 0.000 0.837 228 D CB 0.190 40.971 40.800 -0.030 0.000 0.938 228 D HN 0.007 nan 8.370 nan 0.000 0.508 229 A N 0.877 123.652 122.820 -0.075 0.000 2.425 229 A HA 0.168 4.488 4.320 0.000 0.000 0.249 229 A C 1.309 178.875 177.584 -0.029 0.000 1.084 229 A CA -0.478 51.533 52.037 -0.045 0.000 0.781 229 A CB 0.506 19.480 19.000 -0.043 0.000 1.019 229 A HN 0.091 nan 8.150 nan 0.000 0.490 230 K N 1.575 121.970 120.400 -0.009 0.000 2.052 230 K HA -0.192 4.128 4.320 0.000 0.000 0.215 230 K C 1.562 178.170 176.600 0.014 0.000 1.053 230 K CA 1.770 58.062 56.287 0.008 0.000 0.934 230 K CB -0.484 32.020 32.500 0.008 0.000 0.717 230 K HN 0.493 nan 8.250 nan 0.000 0.450 231 V N 1.262 121.179 119.914 0.006 0.000 3.099 231 V HA -0.202 3.918 4.120 0.000 0.000 0.269 231 V C 1.513 177.621 176.094 0.024 0.000 1.150 231 V CA 1.496 63.806 62.300 0.016 0.000 1.165 231 V CB -0.335 31.496 31.823 0.013 0.000 0.756 231 V HN 0.293 nan 8.190 nan 0.000 0.527 232 I N -2.883 117.688 120.570 0.002 0.000 3.673 232 I HA -0.019 4.151 4.170 0.000 0.000 0.281 232 I C 2.084 178.245 176.117 0.073 0.000 1.182 232 I CA 0.669 61.962 61.300 -0.012 0.000 1.391 232 I CB 0.150 38.055 38.000 -0.158 0.000 1.383 232 I HN 0.249 nan 8.210 nan 0.000 0.456 233 C N 1.355 120.694 119.300 0.066 0.000 2.505 233 C HA -0.059 4.401 4.460 0.000 0.000 0.279 233 C C 2.314 177.403 174.990 0.165 0.000 1.316 233 C CA 0.727 59.874 59.018 0.214 0.000 1.720 233 C CB -0.895 26.947 27.740 0.169 0.000 2.050 233 C HN 0.616 nan 8.230 nan 0.000 0.493 234 D N 0.599 121.056 120.400 0.096 0.000 2.384 234 D HA -0.152 4.488 4.640 0.000 0.000 0.222 234 D C 0.782 177.125 176.300 0.072 0.000 0.976 234 D CA 0.624 54.667 54.000 0.071 0.000 0.915 234 D CB -0.929 39.899 40.800 0.046 0.000 0.896 234 D HN 0.306 nan 8.370 nan 0.000 0.523 235 Q N -0.190 119.668 119.800 0.096 0.000 2.345 235 Q HA -0.195 4.145 4.340 0.000 0.000 0.372 235 Q C 1.035 177.071 176.000 0.059 0.000 1.273 235 Q CA 0.359 56.215 55.803 0.089 0.000 1.201 235 Q CB -1.479 27.323 28.738 0.107 0.000 1.409 235 Q HN 0.605 nan 8.270 nan 0.000 0.332 236 I N -1.697 118.900 120.570 0.046 0.000 3.265 236 I HA 0.077 4.247 4.170 0.000 0.000 0.282 236 I C 0.950 177.081 176.117 0.023 0.000 1.207 236 I CA 0.677 61.996 61.300 0.031 0.000 1.449 236 I CB 0.393 38.408 38.000 0.025 0.000 1.121 236 I HN 0.343 nan 8.210 nan 0.000 0.442 237 A N 0.162 122.997 122.820 0.025 0.000 2.583 237 A HA 0.704 5.024 4.320 0.000 0.000 0.289 237 A C -2.717 174.875 177.584 0.014 0.000 1.151 237 A CA -1.154 50.886 52.037 0.006 0.000 0.695 237 A CB 0.550 19.541 19.000 -0.014 0.000 1.290 237 A HN -0.212 nan 8.150 nan 0.000 0.419 238 P HA 0.433 nan 4.420 nan 0.000 0.275 238 P C -0.798 176.484 177.300 -0.030 0.000 1.227 238 P CA 0.260 63.352 63.100 -0.013 0.000 0.781 238 P CB 0.958 32.576 31.700 -0.137 0.000 0.906 239 T N 2.914 117.546 114.554 0.128 0.000 2.906 239 T HA 0.309 4.659 4.350 0.000 0.000 0.302 239 T C -1.209 173.758 174.700 0.446 0.000 1.002 239 T CA -0.325 61.881 62.100 0.176 0.000 0.988 239 T CB 0.205 69.159 68.868 0.143 0.000 0.972 239 T HN 0.221 nan 8.240 nan 0.000 0.447 240 W N 3.535 124.916 121.300 0.135 0.000 2.429 240 W HA 0.634 5.294 4.660 0.000 0.000 0.314 240 W C -0.350 176.282 176.519 0.189 0.000 1.062 240 W CA -1.751 55.700 57.345 0.176 0.000 1.211 240 W CB 0.226 29.785 29.460 0.165 0.000 1.305 240 W HN 0.453 nan 8.180 nan 0.000 0.476 241 I N 3.851 124.628 120.570 0.345 0.000 2.404 241 I HA 0.328 4.498 4.170 0.000 0.000 0.293 241 I C -0.898 175.323 176.117 0.173 0.000 0.992 241 I CA -0.939 60.519 61.300 0.264 0.000 1.149 241 I CB 1.167 39.263 38.000 0.161 0.000 1.315 241 I HN 0.016 nan 8.210 nan 0.000 0.446 242 F N 4.258 124.282 119.950 0.123 0.000 2.388 242 F HA 0.492 5.019 4.527 0.000 0.000 0.358 242 F C 0.553 176.399 175.800 0.077 0.000 1.122 242 F CA -0.210 57.854 58.000 0.105 0.000 1.056 242 F CB 1.792 40.822 39.000 0.051 0.000 1.155 242 F HN 0.315 nan 8.300 nan 0.000 0.461 243 T N 1.162 115.814 114.554 0.163 0.000 2.742 243 T HA 0.688 5.038 4.350 0.000 0.000 0.282 243 T C -0.134 174.617 174.700 0.086 0.000 1.025 243 T CA -0.281 61.884 62.100 0.109 0.000 1.020 243 T CB 1.443 70.350 68.868 0.065 0.000 1.317 243 T HN 0.658 nan 8.240 nan 0.000 0.538 244 T N -1.157 113.431 114.554 0.057 0.000 2.804 244 T HA 0.701 5.051 4.350 0.000 0.000 0.272 244 T C 1.344 176.058 174.700 0.025 0.000 0.986 244 T CA -0.016 62.109 62.100 0.043 0.000 0.999 244 T CB 0.596 69.487 68.868 0.038 0.000 1.307 244 T HN 0.652 nan 8.240 nan 0.000 0.586 245 A N -0.528 122.303 122.820 0.018 0.000 2.239 245 A HA 0.155 4.475 4.320 0.000 0.000 0.209 245 A C 2.206 179.795 177.584 0.008 0.000 1.171 245 A CA 0.429 52.471 52.037 0.009 0.000 0.768 245 A CB -0.797 18.207 19.000 0.007 0.000 0.790 245 A HN 0.756 nan 8.150 nan 0.000 0.478 246 R N -0.561 119.946 120.500 0.012 0.000 2.297 246 R HA 0.228 4.568 4.340 0.000 0.000 0.197 246 R C 0.709 177.014 176.300 0.009 0.000 0.943 246 R CA 0.399 56.505 56.100 0.009 0.000 1.038 246 R CB -0.006 30.300 30.300 0.010 0.000 0.957 246 R HN 0.443 nan 8.270 nan 0.000 0.484 247 A N 1.927 124.754 122.820 0.011 0.000 2.492 247 A HA -0.044 4.276 4.320 0.000 0.000 0.254 247 A C -0.245 177.342 177.584 0.004 0.000 1.091 247 A CA -0.176 51.867 52.037 0.009 0.000 0.768 247 A CB 0.099 19.106 19.000 0.012 0.000 1.028 247 A HN 0.216 nan 8.150 nan 0.000 0.498 248 D N 2.740 123.142 120.400 0.003 0.000 2.389 248 D HA -0.061 4.579 4.640 0.000 0.000 0.263 248 D C 1.044 177.344 176.300 0.000 0.000 1.255 248 D CA 0.372 54.373 54.000 0.001 0.000 0.914 248 D CB 0.492 41.293 40.800 0.001 0.000 1.116 248 D HN 0.774 nan 8.370 nan 0.000 0.502 249 E N 3.308 123.507 120.200 -0.001 0.000 2.055 249 E HA -0.279 4.071 4.350 0.000 0.000 0.209 249 E C 1.292 177.892 176.600 0.001 0.000 1.036 249 E CA 1.459 57.857 56.400 -0.003 0.000 0.849 249 E CB 0.195 29.892 29.700 -0.004 0.000 0.767 249 E HN 0.541 nan 8.360 nan 0.000 0.461 250 E N 0.267 120.469 120.200 0.003 0.000 2.136 250 E HA -0.271 4.079 4.350 0.000 0.000 0.202 250 E C 2.028 178.635 176.600 0.013 0.000 1.019 250 E CA 1.347 57.752 56.400 0.009 0.000 0.819 250 E CB -0.284 29.422 29.700 0.009 0.000 0.739 250 E HN 0.290 nan 8.360 nan 0.000 0.458 251 K N 0.976 121.381 120.400 0.008 0.000 2.148 251 K HA -0.112 4.208 4.320 0.000 0.000 0.204 251 K C 2.000 178.605 176.600 0.008 0.000 1.050 251 K CA 0.906 57.197 56.287 0.006 0.000 0.942 251 K CB 0.145 32.644 32.500 -0.002 0.000 0.724 251 K HN -0.030 nan 8.250 nan 0.000 0.446 252 K N 0.811 121.215 120.400 0.006 0.000 2.032 252 K HA -0.177 4.143 4.320 0.000 0.000 0.209 252 K C 2.069 178.679 176.600 0.015 0.000 1.048 252 K CA 1.621 57.910 56.287 0.004 0.000 0.927 252 K CB -0.107 32.388 32.500 -0.008 0.000 0.712 252 K HN 0.163 nan 8.250 nan 0.000 0.441 253 K N 0.885 121.296 120.400 0.018 0.000 1.985 253 K HA -0.117 4.203 4.320 0.000 0.000 0.210 253 K C 2.279 178.919 176.600 0.067 0.000 1.047 253 K CA 1.234 57.540 56.287 0.031 0.000 0.932 253 K CB -0.204 32.310 32.500 0.022 0.000 0.716 253 K HN 0.095 nan 8.250 nan 0.000 0.439 254 R N 0.837 121.379 120.500 0.071 0.000 2.134 254 R HA -0.194 4.146 4.340 0.000 0.000 0.248 254 R C 2.397 178.809 176.300 0.185 0.000 1.143 254 R CA 1.669 57.842 56.100 0.122 0.000 0.957 254 R CB -0.628 29.718 30.300 0.078 0.000 0.867 254 R HN 0.225 nan 8.270 nan 0.000 0.441 255 L N 0.156 121.427 121.223 0.081 0.000 2.044 255 L HA -0.125 4.215 4.340 0.000 0.000 0.205 255 L C 2.645 179.606 176.870 0.153 0.000 1.075 255 L CA 1.403 56.273 54.840 0.050 0.000 0.747 255 L CB -0.579 41.471 42.059 -0.015 0.000 0.903 255 L HN 0.286 nan 8.230 nan 0.000 0.435 256 S N 0.419 116.182 115.700 0.104 0.000 2.419 256 S HA -0.173 4.297 4.470 0.000 0.000 0.235 256 S C 2.084 176.756 174.600 0.120 0.000 1.019 256 S CA 0.903 59.157 58.200 0.090 0.000 0.982 256 S CB -0.502 62.716 63.200 0.030 0.000 0.789 256 S HN 0.370 nan 8.310 nan 0.000 0.490 257 A N 0.704 123.616 122.820 0.153 0.000 2.015 257 A HA 0.208 4.528 4.320 0.000 0.000 0.219 257 A C 1.585 179.240 177.584 0.118 0.000 1.163 257 A CA 0.749 52.855 52.037 0.115 0.000 0.646 257 A CB -0.876 18.188 19.000 0.106 0.000 0.806 257 A HN 0.523 nan 8.150 nan 0.000 0.448 258 F N -0.233 119.731 119.950 0.024 0.000 2.802 258 F HA 0.290 4.817 4.527 0.000 0.000 0.300 258 F C 1.769 177.594 175.800 0.042 0.000 1.168 258 F CA 0.614 58.633 58.000 0.031 0.000 1.433 258 F CB -0.134 38.887 39.000 0.034 0.000 1.115 258 F HN 0.363 nan 8.300 nan 0.000 0.582 259 G N 0.497 109.409 108.800 0.186 0.000 2.142 259 G HA2 -0.204 3.756 3.960 0.000 0.000 0.225 259 G HA3 -0.204 3.756 3.960 0.000 0.000 0.225 259 G C -0.344 174.661 174.900 0.174 0.000 1.015 259 G CA 0.005 45.191 45.100 0.143 0.000 0.716 259 G HN 0.123 nan 8.290 nan 0.000 0.508 260 V N 0.526 120.547 119.914 0.178 0.000 2.370 260 V HA 0.406 4.526 4.120 0.000 0.000 0.279 260 V C 0.324 176.503 176.094 0.141 0.000 1.029 260 V CA -1.123 61.288 62.300 0.184 0.000 0.870 260 V CB 1.489 33.404 31.823 0.152 0.000 0.984 260 V HN 0.331 nan 8.190 nan 0.000 0.451 261 N N 4.634 123.449 118.700 0.193 0.000 2.420 261 N HA 0.367 5.107 4.740 0.000 0.000 0.262 261 N C -0.579 174.944 175.510 0.022 0.000 1.144 261 N CA 0.094 53.154 53.050 0.018 0.000 0.952 261 N CB 0.526 38.940 38.487 -0.121 0.000 1.081 261 N HN 0.581 nan 8.380 nan 0.000 0.480 262 I N 3.428 123.936 120.570 -0.104 0.000 2.328 262 I HA 0.243 4.413 4.170 0.000 0.000 0.287 262 I C -0.592 175.391 176.117 -0.223 0.000 1.012 262 I CA -0.632 60.625 61.300 -0.072 0.000 1.195 262 I CB 0.400 38.370 38.000 -0.050 0.000 1.350 262 I HN 0.258 nan 8.210 nan 0.000 0.464 263 F N 4.003 123.676 119.950 -0.463 0.000 2.390 263 F HA 0.232 4.759 4.527 0.000 0.000 0.361 263 F C 0.850 176.448 175.800 -0.337 0.000 1.124 263 F CA -0.463 57.207 58.000 -0.550 0.000 1.149 263 F CB 0.979 39.293 39.000 -1.142 0.000 1.160 263 F HN 0.283 nan 8.300 nan 0.000 0.501 264 T N 5.775 120.284 114.554 -0.076 0.000 2.794 264 T HA 0.358 4.708 4.350 0.000 0.000 0.304 264 T C 0.445 175.164 174.700 0.031 0.000 0.973 264 T CA -0.516 61.576 62.100 -0.013 0.000 0.972 264 T CB -0.182 68.667 68.868 -0.032 0.000 0.952 264 T HN 0.274 nan 8.240 nan 0.000 0.509 265 L N 2.994 124.270 121.223 0.089 0.000 2.485 265 L HA 0.136 4.476 4.340 0.000 0.000 0.275 265 L C 1.700 178.608 176.870 0.063 0.000 1.207 265 L CA -0.075 54.831 54.840 0.110 0.000 0.855 265 L CB 0.477 42.630 42.059 0.155 0.000 1.114 265 L HN 0.676 nan 8.230 nan 0.000 0.485 266 E N 0.778 121.010 120.200 0.054 0.000 2.511 266 E HA -0.012 4.338 4.350 0.000 0.000 0.196 266 E C 0.209 176.827 176.600 0.030 0.000 1.066 266 E CA 0.229 56.650 56.400 0.034 0.000 0.871 266 E CB 0.140 29.857 29.700 0.028 0.000 0.863 266 E HN 0.716 nan 8.360 nan 0.000 0.520 267 T N 0.031 114.607 114.554 0.037 0.000 2.814 267 T HA 0.069 4.419 4.350 0.000 0.000 0.284 267 T C 1.113 175.828 174.700 0.025 0.000 0.998 267 T CA -0.593 61.523 62.100 0.027 0.000 0.935 267 T CB 1.522 70.406 68.868 0.026 0.000 1.167 267 T HN 0.034 nan 8.240 nan 0.000 0.545 268 E N -0.390 119.821 120.200 0.018 0.000 2.140 268 E HA 0.042 4.392 4.350 0.000 0.000 0.191 268 E C 0.286 176.896 176.600 0.017 0.000 0.973 268 E CA 0.421 56.831 56.400 0.015 0.000 0.829 268 E CB 0.374 30.080 29.700 0.010 0.000 0.781 268 E HN 0.332 nan 8.360 nan 0.000 0.466 269 R N 0.427 120.935 120.500 0.014 0.000 2.711 269 R HA 0.431 4.771 4.340 0.000 0.000 0.284 269 R C -0.531 175.777 176.300 0.013 0.000 0.968 269 R CA -0.795 55.312 56.100 0.011 0.000 0.924 269 R CB 1.822 32.122 30.300 0.000 0.000 1.162 269 R HN 0.050 nan 8.270 nan 0.000 0.465 270 I N 3.499 124.077 120.570 0.013 0.000 2.581 270 I HA -0.070 4.100 4.170 0.000 0.000 0.285 270 I C 0.263 176.357 176.117 -0.038 0.000 1.129 270 I CA 0.499 61.805 61.300 0.010 0.000 1.397 270 I CB 0.283 38.291 38.000 0.013 0.000 1.399 270 I HN 0.220 nan 8.210 nan 0.000 0.537 271 Q N 6.820 126.597 119.800 -0.038 0.000 2.368 271 Q HA 0.216 4.556 4.340 0.000 0.000 0.256 271 Q C 0.857 176.775 176.000 -0.137 0.000 0.980 271 Q CA -0.664 55.094 55.803 -0.074 0.000 0.887 271 Q CB 1.960 30.675 28.738 -0.038 0.000 1.221 271 Q HN 0.588 nan 8.270 nan 0.000 0.458 272 I N 4.428 124.853 120.570 -0.243 0.000 2.185 272 I HA -0.259 3.911 4.170 0.000 0.000 0.246 272 I C -0.768 175.208 176.117 -0.235 0.000 1.088 272 I CA 1.460 62.525 61.300 -0.392 0.000 1.347 272 I CB -1.439 36.110 38.000 -0.752 0.000 1.041 272 I HN 0.529 nan 8.210 nan 0.000 0.415 273 P HA -0.141 nan 4.420 nan 0.000 0.216 273 P C 1.112 178.392 177.300 -0.034 0.000 1.153 273 P CA 1.600 64.660 63.100 -0.067 0.000 0.858 273 P CB -0.011 31.662 31.700 -0.044 0.000 0.789 274 D N -1.300 119.083 120.400 -0.029 0.000 2.097 274 D HA -0.107 4.533 4.640 0.000 0.000 0.197 274 D C 1.987 178.303 176.300 0.028 0.000 0.984 274 D CA 0.856 54.867 54.000 0.019 0.000 0.826 274 D CB -1.029 39.794 40.800 0.039 0.000 0.973 274 D HN -0.100 nan 8.370 nan 0.000 0.460 275 V N 0.857 120.739 119.914 -0.055 0.000 2.282 275 V HA -0.255 3.865 4.120 0.000 0.000 0.249 275 V C 2.527 178.525 176.094 -0.160 0.000 1.057 275 V CA 1.359 63.533 62.300 -0.210 0.000 1.032 275 V CB -0.589 30.938 31.823 -0.493 0.000 0.645 275 V HN 0.237 nan 8.190 nan 0.000 0.447 276 L N -0.233 120.937 121.223 -0.089 0.000 1.989 276 L HA -0.248 4.092 4.340 0.000 0.000 0.211 276 L C 2.674 179.590 176.870 0.078 0.000 1.071 276 L CA 2.214 57.064 54.840 0.017 0.000 0.749 276 L CB -0.709 41.385 42.059 0.059 0.000 0.890 276 L HN 0.340 nan 8.230 nan 0.000 0.431 277 K N 0.861 121.303 120.400 0.070 0.000 2.020 277 K HA -0.246 4.074 4.320 0.000 0.000 0.212 277 K C 2.086 178.767 176.600 0.135 0.000 1.050 277 K CA 1.911 58.255 56.287 0.094 0.000 0.929 277 K CB -0.260 32.282 32.500 0.069 0.000 0.714 277 K HN 0.250 nan 8.250 nan 0.000 0.443 278 I N 1.290 121.952 120.570 0.153 0.000 2.208 278 I HA -0.323 3.847 4.170 0.000 0.000 0.245 278 I C 2.379 178.626 176.117 0.217 0.000 1.097 278 I CA 1.126 62.555 61.300 0.215 0.000 1.363 278 I CB -0.241 37.958 38.000 0.332 0.000 1.051 278 I HN 0.257 nan 8.210 nan 0.000 0.413 279 L N 0.404 121.743 121.223 0.193 0.000 2.046 279 L HA -0.209 4.131 4.340 0.000 0.000 0.208 279 L C 2.852 179.877 176.870 0.258 0.000 1.077 279 L CA 1.395 56.374 54.840 0.231 0.000 0.747 279 L CB -0.670 41.488 42.059 0.164 0.000 0.896 279 L HN 0.248 nan 8.230 nan 0.000 0.432 280 A N -0.210 122.768 122.820 0.263 0.000 1.933 280 A HA -0.201 4.119 4.320 0.000 0.000 0.218 280 A C 1.980 179.771 177.584 0.346 0.000 1.175 280 A CA 1.339 53.609 52.037 0.388 0.000 0.628 280 A CB -0.429 18.853 19.000 0.469 0.000 0.814 280 A HN 0.449 nan 8.150 nan 0.000 0.444 281 E N -0.165 120.186 120.200 0.252 0.000 2.515 281 E HA -0.088 4.262 4.350 0.000 0.000 0.201 281 E C 0.536 177.268 176.600 0.220 0.000 1.071 281 E CA 0.517 57.043 56.400 0.210 0.000 0.880 281 E CB 0.082 29.883 29.700 0.168 0.000 0.828 281 E HN 0.585 nan 8.360 nan 0.000 0.540 282 E N -1.198 119.159 120.200 0.260 0.000 2.601 282 E HA 0.127 4.477 4.350 0.000 0.000 0.219 282 E C 1.096 177.876 176.600 0.300 0.000 0.964 282 E CA 0.429 56.997 56.400 0.279 0.000 1.050 282 E CB 1.612 31.498 29.700 0.309 0.000 1.068 282 E HN 0.300 nan 8.360 nan 0.000 0.496 283 G N 1.422 110.374 108.800 0.253 0.000 2.339 283 G HA2 -0.213 3.747 3.960 0.000 0.000 0.209 283 G HA3 -0.213 3.747 3.960 0.000 0.000 0.209 283 G C 0.361 175.262 174.900 0.001 0.000 1.015 283 G CA -0.229 44.971 45.100 0.166 0.000 0.635 283 G HN 0.157 nan 8.290 nan 0.000 0.499 284 I N 2.396 123.001 120.570 0.058 0.000 2.828 284 I HA 0.131 4.301 4.170 0.000 0.000 0.292 284 I C 1.756 177.700 176.117 -0.289 0.000 1.206 284 I CA 0.962 62.229 61.300 -0.055 0.000 1.420 284 I CB 0.253 38.293 38.000 0.067 0.000 1.368 284 I HN 0.299 nan 8.210 nan 0.000 0.556 285 M N 3.971 123.309 119.600 -0.436 0.000 2.491 285 M HA 0.048 4.528 4.480 0.000 0.000 0.259 285 M C 0.452 176.649 176.300 -0.171 0.000 1.163 285 M CA 0.311 55.162 55.300 -0.748 0.000 1.109 285 M CB 0.214 32.322 32.600 -0.821 0.000 1.353 285 M HN 0.714 nan 8.290 nan 0.000 0.500 286 S N -0.338 115.340 115.700 -0.037 0.000 2.599 286 S HA 0.773 5.243 4.470 0.000 0.000 0.287 286 S C -0.852 173.864 174.600 0.194 0.000 1.105 286 S CA -0.855 57.436 58.200 0.152 0.000 0.899 286 S CB 2.951 66.214 63.200 0.104 0.000 1.100 286 S HN 0.020 nan 8.310 nan 0.000 0.482 287 V N 1.834 121.920 119.914 0.286 0.000 2.851 287 V HA 0.633 4.753 4.120 0.000 0.000 0.307 287 V C -2.413 173.703 176.094 0.037 0.000 1.129 287 V CA -0.630 61.754 62.300 0.138 0.000 0.932 287 V CB 2.096 33.953 31.823 0.056 0.000 1.024 287 V HN 1.024 nan 8.190 nan 0.000 0.426 288 Y N 6.261 126.382 120.300 -0.297 0.000 2.388 288 Y HA 0.667 5.217 4.550 0.000 0.000 0.328 288 Y C -0.520 175.189 175.900 -0.318 0.000 0.963 288 Y CA -1.079 56.699 58.100 -0.537 0.000 1.240 288 Y CB 1.567 39.625 38.460 -0.671 0.000 1.118 288 Y HN 0.452 nan 8.280 nan 0.000 0.484 289 V N 7.721 127.312 119.914 -0.539 0.000 2.353 289 V HA 0.245 4.365 4.120 0.000 0.000 0.264 289 V C 0.373 176.174 176.094 -0.489 0.000 1.049 289 V CA -0.098 61.894 62.300 -0.513 0.000 0.896 289 V CB 0.823 32.243 31.823 -0.671 0.000 1.025 289 V HN 0.857 nan 8.190 nan 0.000 0.475 290 E N 3.616 123.548 120.200 -0.447 0.000 2.611 290 E HA 0.280 4.630 4.350 0.000 0.000 0.284 290 E C 1.372 177.839 176.600 -0.221 0.000 0.800 290 E CA 0.149 56.356 56.400 -0.322 0.000 1.264 290 E CB -0.072 29.433 29.700 -0.325 0.000 1.735 290 E HN 0.755 nan 8.360 nan 0.000 0.526 291 G N -0.058 108.612 108.800 -0.217 0.000 2.321 291 G HA2 0.328 4.288 3.960 0.000 0.000 0.237 291 G HA3 0.328 4.288 3.960 0.000 0.000 0.237 291 G C 0.193 174.886 174.900 -0.345 0.000 1.282 291 G CA 0.496 45.454 45.100 -0.236 0.000 0.886 291 G HN 0.510 nan 8.290 nan 0.000 0.528 292 G N 0.673 109.244 108.800 -0.381 0.000 2.673 292 G HA2 0.235 4.195 3.960 0.000 0.000 0.566 292 G HA3 0.235 4.195 3.960 0.000 0.000 0.566 292 G C 0.693 175.327 174.900 -0.443 0.000 1.170 292 G CA 0.507 45.400 45.100 -0.344 0.000 1.242 292 G HN 1.708 nan 8.290 nan 0.000 0.568 293 S N 0.192 115.762 115.700 -0.217 0.000 2.428 293 S HA 0.230 4.700 4.470 0.000 0.000 0.230 293 S C 2.579 177.152 174.600 -0.045 0.000 1.014 293 S CA 1.557 59.711 58.200 -0.078 0.000 0.957 293 S CB 0.144 63.327 63.200 -0.029 0.000 0.784 293 S HN 1.974 nan 8.310 nan 0.000 0.499 294 A N 1.671 124.448 122.820 -0.072 0.000 1.854 294 A HA 0.136 4.456 4.320 0.000 0.000 0.214 294 A C 2.408 179.978 177.584 -0.022 0.000 1.192 294 A CA 1.525 53.537 52.037 -0.042 0.000 0.611 294 A CB -1.127 17.846 19.000 -0.046 0.000 0.832 294 A HN 0.440 nan 8.150 nan 0.000 0.442 295 V N -0.124 119.764 119.914 -0.043 0.000 2.295 295 V HA -0.296 3.824 4.120 0.000 0.000 0.246 295 V C 2.299 178.523 176.094 0.217 0.000 1.049 295 V CA 2.309 64.643 62.300 0.056 0.000 1.024 295 V CB -1.303 30.537 31.823 0.028 0.000 0.648 295 V HN 0.726 nan 8.190 nan 0.000 0.447 296 H N 0.060 119.177 119.070 0.079 0.000 2.319 296 H HA -0.141 4.415 4.556 0.000 0.000 0.299 296 H C 2.392 177.737 175.328 0.028 0.000 1.092 296 H CA 1.031 57.102 56.048 0.038 0.000 1.302 296 H CB -0.437 29.305 29.762 -0.034 0.000 1.373 296 H HN 0.505 nan 8.280 nan 0.000 0.497 297 G N 0.331 109.201 108.800 0.118 0.000 2.553 297 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 297 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 297 G C 1.867 176.769 174.900 0.004 0.000 1.195 297 G CA 1.365 46.469 45.100 0.006 0.000 0.779 297 G HN 0.333 nan 8.290 nan 0.000 0.577 298 S N 0.914 116.622 115.700 0.015 0.000 2.392 298 S HA -0.161 4.309 4.470 0.000 0.000 0.225 298 S C 1.999 176.584 174.600 -0.024 0.000 1.041 298 S CA 1.628 59.799 58.200 -0.049 0.000 1.100 298 S CB -0.657 62.458 63.200 -0.142 0.000 1.029 298 S HN 0.306 nan 8.310 nan 0.000 0.424 299 F N 1.331 121.287 119.950 0.011 0.000 2.141 299 F HA -0.192 4.335 4.527 0.000 0.000 0.300 299 F C 2.376 178.246 175.800 0.117 0.000 1.079 299 F CA 1.083 59.114 58.000 0.052 0.000 1.264 299 F CB -0.798 38.218 39.000 0.027 0.000 1.011 299 F HN 0.031 nan 8.300 nan 0.000 0.487 300 V N -0.685 119.335 119.914 0.177 0.000 2.346 300 V HA -0.236 3.884 4.120 0.000 0.000 0.244 300 V C 2.304 178.543 176.094 0.242 0.000 1.037 300 V CA 1.805 64.178 62.300 0.123 0.000 1.029 300 V CB -0.527 31.210 31.823 -0.144 0.000 0.663 300 V HN 0.124 nan 8.190 nan 0.000 0.454 301 K N 0.483 120.933 120.400 0.083 0.000 2.152 301 K HA -0.173 4.147 4.320 0.000 0.000 0.206 301 K C 1.911 178.645 176.600 0.224 0.000 1.048 301 K CA 1.458 57.830 56.287 0.142 0.000 0.933 301 K CB -0.162 32.347 32.500 0.015 0.000 0.721 301 K HN 0.417 nan 8.250 nan 0.000 0.447 302 E N -1.020 119.269 120.200 0.148 0.000 2.400 302 E HA 0.106 4.456 4.350 0.000 0.000 0.195 302 E C 0.489 177.170 176.600 0.136 0.000 1.012 302 E CA 0.766 57.226 56.400 0.100 0.000 0.875 302 E CB 0.215 29.919 29.700 0.008 0.000 0.859 302 E HN 0.401 nan 8.360 nan 0.000 0.498 303 G N 1.644 110.592 108.800 0.245 0.000 2.353 303 G HA2 -0.266 3.694 3.960 0.000 0.000 0.294 303 G HA3 -0.266 3.694 3.960 0.000 0.000 0.294 303 G C 0.297 175.252 174.900 0.092 0.000 1.077 303 G CA 0.269 45.489 45.100 0.200 0.000 1.098 303 G HN 0.285 nan 8.290 nan 0.000 0.511 304 C N 0.862 120.314 119.300 0.252 0.000 2.667 304 C HA 0.618 5.078 4.460 0.000 0.000 0.261 304 C C 0.061 175.234 174.990 0.305 0.000 1.590 304 C CA -0.721 58.424 59.018 0.212 0.000 1.668 304 C CB -1.913 25.959 27.740 0.220 0.000 2.962 304 C HN 0.853 nan 8.230 nan 0.000 0.525 305 F N -1.185 118.760 119.950 -0.009 0.000 2.585 305 F HA 0.632 5.159 4.527 0.000 0.000 0.319 305 F C 0.271 175.915 175.800 -0.259 0.000 1.165 305 F CA -0.980 56.931 58.000 -0.149 0.000 0.949 305 F CB 0.954 39.860 39.000 -0.156 0.000 1.218 305 F HN -0.192 nan 8.300 nan 0.000 0.453 306 Q N 1.188 120.688 119.800 -0.500 0.000 2.425 306 Q HA 0.237 4.577 4.340 0.000 0.000 0.204 306 Q C -0.342 175.406 176.000 -0.419 0.000 0.933 306 Q CA 0.686 56.094 55.803 -0.658 0.000 0.939 306 Q CB 0.353 28.374 28.738 -1.196 0.000 1.044 306 Q HN 0.834 nan 8.270 nan 0.000 0.513 307 E N -0.494 119.577 120.200 -0.215 0.000 2.388 307 E HA 0.404 4.754 4.350 0.000 0.000 0.282 307 E C -1.729 174.835 176.600 -0.060 0.000 1.026 307 E CA -0.470 55.889 56.400 -0.069 0.000 0.820 307 E CB 1.335 31.022 29.700 -0.021 0.000 1.226 307 E HN 0.112 nan 8.360 nan 0.000 0.432 308 I N 4.608 125.088 120.570 -0.151 0.000 2.533 308 I HA 0.464 4.634 4.170 0.000 0.000 0.290 308 I C -1.621 174.214 176.117 -0.471 0.000 1.056 308 I CA -0.960 60.096 61.300 -0.407 0.000 1.057 308 I CB 1.159 38.791 38.000 -0.613 0.000 1.240 308 I HN 0.461 nan 8.210 nan 0.000 0.423 309 I N 7.707 127.960 120.570 -0.529 0.000 2.406 309 I HA 0.420 4.590 4.170 0.000 0.000 0.290 309 I C -1.130 174.733 176.117 -0.423 0.000 0.999 309 I CA -0.431 60.592 61.300 -0.462 0.000 1.124 309 I CB 1.456 39.199 38.000 -0.429 0.000 1.289 309 I HN 0.374 nan 8.210 nan 0.000 0.441 310 F N 5.795 125.458 119.950 -0.478 0.000 2.477 310 F HA 0.411 4.938 4.527 0.000 0.000 0.335 310 F C -0.376 175.026 175.800 -0.662 0.000 1.130 310 F CA -1.232 56.417 58.000 -0.585 0.000 0.948 310 F CB 1.258 39.862 39.000 -0.659 0.000 1.154 310 F HN 0.212 nan 8.300 nan 0.000 0.439 311 Y N 3.817 124.013 120.300 -0.173 0.000 2.367 311 Y HA 0.435 4.985 4.550 0.000 0.000 0.342 311 Y C -0.366 175.417 175.900 -0.195 0.000 0.979 311 Y CA -0.778 57.245 58.100 -0.128 0.000 1.161 311 Y CB 0.506 38.966 38.460 0.000 0.000 1.155 311 Y HN 0.263 nan 8.280 nan 0.000 0.503 312 F N 1.723 121.797 119.950 0.207 0.000 2.432 312 F HA 0.752 5.280 4.527 0.000 0.000 0.329 312 F C 0.330 176.184 175.800 0.091 0.000 1.076 312 F CA -1.477 56.584 58.000 0.102 0.000 1.018 312 F CB 1.332 40.370 39.000 0.064 0.000 1.201 312 F HN 0.459 nan 8.300 nan 0.000 0.489 313 A N 2.606 125.602 122.820 0.294 0.000 2.355 313 A HA 0.743 5.063 4.320 0.000 0.000 0.324 313 A C -2.600 175.048 177.584 0.106 0.000 1.117 313 A CA -1.841 50.294 52.037 0.164 0.000 0.785 313 A CB 1.031 20.111 19.000 0.133 0.000 1.254 313 A HN 0.504 nan 8.150 nan 0.000 0.453 314 P HA 0.223 nan 4.420 nan 0.000 0.225 314 P C -0.969 176.345 177.300 0.024 0.000 1.768 314 P CA 0.551 63.673 63.100 0.036 0.000 0.943 314 P CB -0.545 31.173 31.700 0.030 0.000 1.936 315 K N 0.456 120.871 120.400 0.026 0.000 2.532 315 K HA 0.534 4.854 4.320 0.000 0.000 0.265 315 K C -1.024 175.580 176.600 0.007 0.000 0.948 315 K CA -0.760 55.540 56.287 0.021 0.000 0.842 315 K CB 2.354 34.881 32.500 0.045 0.000 1.392 315 K HN -0.021 nan 8.250 nan 0.000 0.436 316 L N 4.037 125.260 121.223 0.000 0.000 2.318 316 L HA 0.339 4.679 4.340 0.000 0.000 0.277 316 L C 0.788 177.659 176.870 0.002 0.000 1.008 316 L CA -0.577 54.257 54.840 -0.010 0.000 0.846 316 L CB 0.913 42.960 42.059 -0.020 0.000 1.220 316 L HN 0.645 nan 8.230 nan 0.000 0.423 317 I N 1.664 122.238 120.570 0.007 0.000 2.188 317 I HA 0.087 4.257 4.170 0.000 0.000 0.237 317 I C 1.337 177.458 176.117 0.006 0.000 1.073 317 I CA 1.312 62.622 61.300 0.016 0.000 1.359 317 I CB -0.884 37.129 38.000 0.021 0.000 1.083 317 I HN 0.799 nan 8.210 nan 0.000 0.412 318 G N 0.151 108.948 108.800 -0.005 0.000 2.814 318 G HA2 0.214 4.175 3.960 0.000 0.000 0.677 318 G HA3 0.214 4.175 3.960 0.000 0.000 0.677 318 G C 0.117 175.012 174.900 -0.008 0.000 1.429 318 G CA -0.235 44.858 45.100 -0.012 0.000 0.868 318 G HN 1.247 nan 8.290 nan 0.000 0.553 319 G N -1.641 107.146 108.800 -0.022 0.000 3.239 319 G HA2 0.434 4.394 3.960 0.000 0.000 0.666 319 G HA3 0.434 4.394 3.960 0.000 0.000 0.666 319 G C 0.433 175.295 174.900 -0.063 0.000 1.313 319 G CA 0.424 45.509 45.100 -0.025 0.000 1.001 319 G HN 1.763 nan 8.290 nan 0.000 0.573 320 T N 1.468 115.935 114.554 -0.145 0.000 2.962 320 T HA -0.021 4.329 4.350 0.000 0.000 0.270 320 T C 1.443 175.963 174.700 -0.300 0.000 1.088 320 T CA 1.616 63.564 62.100 -0.254 0.000 1.127 320 T CB -0.112 68.521 68.868 -0.392 0.000 0.883 320 T HN 0.644 nan 8.240 nan 0.000 0.493 321 H N -0.008 119.059 119.070 -0.006 0.000 2.592 321 H HA 0.588 5.144 4.556 0.000 0.000 0.279 321 H C 0.676 176.000 175.328 -0.008 0.000 1.089 321 H CA -0.637 55.407 56.048 -0.007 0.000 1.150 321 H CB -0.006 29.753 29.762 -0.006 0.000 1.575 321 H HN 0.277 nan 8.280 nan 0.000 0.547 322 A N 3.340 126.202 122.820 0.071 0.000 2.366 322 A HA 0.305 4.625 4.320 0.000 0.000 0.272 322 A C -1.991 175.609 177.584 0.027 0.000 1.135 322 A CA -1.302 50.761 52.037 0.043 0.000 0.804 322 A CB 0.185 19.198 19.000 0.022 0.000 1.064 322 A HN -0.016 nan 8.150 nan 0.000 0.499 323 P HA 0.030 nan 4.420 nan 0.000 0.260 323 P C -0.045 177.254 177.300 -0.002 0.000 1.185 323 P CA 0.433 63.537 63.100 0.007 0.000 0.763 323 P CB 0.502 32.201 31.700 -0.001 0.000 0.776 324 S N 2.621 118.318 115.700 -0.005 0.000 2.634 324 S HA 0.176 4.646 4.470 0.000 0.000 0.261 324 S C 1.800 176.388 174.600 -0.020 0.000 1.271 324 S CA -0.690 57.501 58.200 -0.014 0.000 0.985 324 S CB 0.392 63.585 63.200 -0.012 0.000 0.968 324 S HN 0.410 nan 8.310 nan 0.000 0.568 325 L N 0.550 121.748 121.223 -0.041 0.000 1.994 325 L HA 0.020 4.360 4.340 0.000 0.000 0.208 325 L C 0.139 177.027 176.870 0.029 0.000 1.071 325 L CA 1.079 55.880 54.840 -0.065 0.000 0.745 325 L CB 0.007 41.926 42.059 -0.234 0.000 0.892 325 L HN 0.453 nan 8.230 nan 0.000 0.431 326 I N -0.438 120.146 120.570 0.023 0.000 2.355 326 I HA 0.193 4.363 4.170 0.000 0.000 0.288 326 I C 0.298 176.410 176.117 -0.009 0.000 0.999 326 I CA -0.015 61.304 61.300 0.032 0.000 1.163 326 I CB 1.087 39.089 38.000 0.003 0.000 1.316 326 I HN 0.090 nan 8.210 nan 0.000 0.454 327 S N 4.304 119.999 115.700 -0.008 0.000 2.748 327 S HA 0.989 5.459 4.470 0.000 0.000 0.299 327 S C 0.281 174.859 174.600 -0.037 0.000 1.119 327 S CA 0.066 58.252 58.200 -0.023 0.000 0.997 327 S CB 2.150 65.339 63.200 -0.018 0.000 1.223 327 S HN 1.264 nan 8.310 nan 0.000 0.541 328 G N 0.375 109.155 108.800 -0.033 0.000 2.545 328 G HA2 -0.162 3.799 3.960 0.000 0.000 0.216 328 G HA3 -0.162 3.799 3.960 0.000 0.000 0.216 328 G C 0.256 175.129 174.900 -0.045 0.000 1.314 328 G CA 0.154 45.231 45.100 -0.037 0.000 0.906 328 G HN 0.729 nan 8.290 nan 0.000 0.563 329 E N 0.421 120.592 120.200 -0.047 0.000 2.012 329 E HA 0.222 4.572 4.350 0.000 0.000 0.197 329 E C 1.578 178.136 176.600 -0.070 0.000 1.007 329 E CA 1.483 57.859 56.400 -0.040 0.000 0.816 329 E CB -0.396 29.292 29.700 -0.020 0.000 0.762 329 E HN 2.183 nan 8.360 nan 0.000 0.451 330 G N 0.438 109.144 108.800 -0.157 0.000 2.781 330 G HA2 -0.256 3.704 3.960 0.000 0.000 0.683 330 G HA3 -0.256 3.704 3.960 0.000 0.000 0.683 330 G C -0.561 174.238 174.900 -0.168 0.000 1.390 330 G CA -0.422 44.511 45.100 -0.278 0.000 0.850 330 G HN 0.189 nan 8.290 nan 0.000 0.557 331 F N 0.880 120.844 119.950 0.024 0.000 2.427 331 F HA 0.299 4.826 4.527 0.000 0.000 0.352 331 F C 1.854 177.664 175.800 0.018 0.000 1.100 331 F CA -0.829 57.184 58.000 0.021 0.000 1.191 331 F CB 1.325 40.340 39.000 0.025 0.000 1.128 331 F HN 0.374 nan 8.300 nan 0.000 0.533 332 Q N 1.027 120.954 119.800 0.213 0.000 2.137 332 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 332 Q C 0.570 176.627 176.000 0.096 0.000 0.960 332 Q CA 0.643 56.516 55.803 0.116 0.000 0.847 332 Q CB 0.078 28.865 28.738 0.082 0.000 0.915 332 Q HN 0.506 nan 8.270 nan 0.000 0.448 333 S N -0.309 115.447 115.700 0.093 0.000 2.521 333 S HA 0.318 4.788 4.470 0.000 0.000 0.295 333 S C 0.910 175.539 174.600 0.048 0.000 1.098 333 S CA -0.524 57.710 58.200 0.057 0.000 0.999 333 S CB 0.660 63.876 63.200 0.028 0.000 1.034 333 S HN -0.045 nan 8.310 nan 0.000 0.483 334 M N 3.760 123.388 119.600 0.046 0.000 2.260 334 M HA -0.115 4.365 4.480 0.000 0.000 0.261 334 M C 1.729 178.030 176.300 0.001 0.000 1.066 334 M CA 1.541 56.864 55.300 0.038 0.000 1.082 334 M CB -1.324 31.297 32.600 0.037 0.000 1.388 334 M HN 0.794 nan 8.290 nan 0.000 0.419 335 K N -0.669 119.725 120.400 -0.011 0.000 2.551 335 K HA -0.037 4.283 4.320 0.000 0.000 0.192 335 K C -0.025 176.534 176.600 -0.069 0.000 1.027 335 K CA 0.784 57.053 56.287 -0.031 0.000 1.059 335 K CB -0.021 32.466 32.500 -0.022 0.000 0.831 335 K HN 0.299 nan 8.250 nan 0.000 0.508 336 D N 1.464 121.804 120.400 -0.100 0.000 2.527 336 D HA 0.012 4.652 4.640 0.000 0.000 0.224 336 D C -0.042 175.991 176.300 -0.446 0.000 1.217 336 D CA -0.071 53.799 54.000 -0.216 0.000 0.819 336 D CB 1.293 41.984 40.800 -0.181 0.000 1.061 336 D HN 0.164 nan 8.370 nan 0.000 0.515 337 V N 0.240 119.992 119.914 -0.269 0.000 2.385 337 V HA 0.488 4.608 4.120 0.000 0.000 0.269 337 V C -2.489 173.512 176.094 -0.155 0.000 1.043 337 V CA -1.718 60.426 62.300 -0.260 0.000 0.906 337 V CB 0.696 32.618 31.823 0.165 0.000 0.995 337 V HN -0.261 nan 8.190 nan 0.000 0.467 338 P HA 0.167 nan 4.420 nan 0.000 0.267 338 P C -0.726 176.573 177.300 -0.001 0.000 1.195 338 P CA -0.101 62.959 63.100 -0.066 0.000 0.773 338 P CB 0.358 32.059 31.700 0.002 0.000 0.837 339 L N 3.094 124.301 121.223 -0.026 0.000 2.272 339 L HA 0.348 4.688 4.340 0.000 0.000 0.289 339 L C -0.664 176.177 176.870 -0.048 0.000 1.032 339 L CA -0.240 54.582 54.840 -0.029 0.000 0.810 339 L CB 0.402 42.440 42.059 -0.035 0.000 1.205 339 L HN 0.159 nan 8.230 nan 0.000 0.422 340 L N 3.546 124.724 121.223 -0.076 0.000 2.751 340 L HA 0.613 4.953 4.340 0.000 0.000 0.241 340 L C -0.233 176.523 176.870 -0.189 0.000 1.146 340 L CA -0.180 54.588 54.840 -0.121 0.000 0.879 340 L CB 0.566 42.542 42.059 -0.139 0.000 1.687 340 L HN 0.710 nan 8.230 nan 0.000 0.527 341 Q N -0.545 119.113 119.800 -0.236 0.000 2.295 341 Q HA 0.374 4.714 4.340 0.000 0.000 0.268 341 Q C -1.772 174.097 176.000 -0.218 0.000 1.010 341 Q CA -0.580 55.100 55.803 -0.205 0.000 0.856 341 Q CB 1.329 30.021 28.738 -0.076 0.000 1.349 341 Q HN 0.258 nan 8.270 nan 0.000 0.412 342 F N 1.687 121.651 119.950 0.022 0.000 2.495 342 F HA 0.162 4.689 4.527 0.000 0.000 0.365 342 F C 1.340 177.151 175.800 0.017 0.000 1.090 342 F CA 0.594 58.606 58.000 0.020 0.000 1.235 342 F CB 1.338 40.358 39.000 0.033 0.000 1.119 342 F HN 0.598 nan 8.300 nan 0.000 0.562 343 T N 0.222 114.903 114.554 0.212 0.000 2.978 343 T HA 0.084 4.434 4.350 0.000 0.000 0.248 343 T C -0.527 174.241 174.700 0.114 0.000 1.018 343 T CA 0.245 62.420 62.100 0.124 0.000 1.026 343 T CB 0.047 68.963 68.868 0.081 0.000 1.032 343 T HN 0.573 nan 8.240 nan 0.000 0.485 344 D N -0.434 120.044 120.400 0.129 0.000 2.769 344 D HA 0.384 5.024 4.640 0.000 0.000 0.219 344 D C -1.673 174.670 176.300 0.072 0.000 1.245 344 D CA -0.544 53.509 54.000 0.088 0.000 0.801 344 D CB 1.328 42.176 40.800 0.079 0.000 1.598 344 D HN 0.011 nan 8.370 nan 0.000 0.485 345 I N 2.799 123.394 120.570 0.042 0.000 2.948 345 I HA 0.212 4.382 4.170 0.000 0.000 0.308 345 I C -0.227 175.912 176.117 0.036 0.000 1.478 345 I CA -0.546 60.765 61.300 0.018 0.000 0.843 345 I CB 1.085 39.064 38.000 -0.035 0.000 2.100 345 I HN 0.314 nan 8.210 nan 0.000 0.625 346 T N -1.039 113.551 114.554 0.060 0.000 2.799 346 T HA 0.385 4.735 4.350 0.000 0.000 0.286 346 T C -0.282 174.471 174.700 0.090 0.000 0.973 346 T CA -0.585 61.554 62.100 0.066 0.000 1.035 346 T CB 2.133 71.041 68.868 0.067 0.000 0.932 346 T HN 0.418 nan 8.240 nan 0.000 0.469 347 Q N 2.127 121.972 119.800 0.074 0.000 2.340 347 Q HA 0.362 4.702 4.340 0.000 0.000 0.249 347 Q C -0.965 175.084 176.000 0.082 0.000 0.957 347 Q CA -0.609 55.244 55.803 0.083 0.000 0.882 347 Q CB 0.473 29.246 28.738 0.059 0.000 1.235 347 Q HN 0.647 nan 8.270 nan 0.000 0.439 348 I N 4.162 124.784 120.570 0.087 0.000 2.542 348 I HA 0.312 4.482 4.170 0.000 0.000 0.278 348 I C 0.653 176.787 176.117 0.029 0.000 1.069 348 I CA 0.450 61.782 61.300 0.054 0.000 1.100 348 I CB 0.002 38.032 38.000 0.051 0.000 1.204 348 I HN 0.985 nan 8.210 nan 0.000 0.470 349 G N 7.294 116.108 108.800 0.022 0.000 2.527 349 G HA2 -0.311 3.649 3.960 0.000 0.000 0.268 349 G HA3 -0.311 3.649 3.960 0.000 0.000 0.268 349 G C 0.962 175.878 174.900 0.027 0.000 1.175 349 G CA 0.397 45.507 45.100 0.016 0.000 0.962 349 G HN 0.739 nan 8.290 nan 0.000 0.560 350 R N 1.220 121.737 120.500 0.028 0.000 2.275 350 R HA 0.160 4.500 4.340 0.000 0.000 0.199 350 R C 0.097 176.432 176.300 0.057 0.000 0.989 350 R CA 1.282 57.403 56.100 0.035 0.000 1.016 350 R CB -0.267 30.050 30.300 0.028 0.000 0.918 350 R HN 0.496 nan 8.270 nan 0.000 0.473 351 D N 0.664 121.105 120.400 0.068 0.000 2.411 351 D HA 0.301 4.941 4.640 0.000 0.000 0.251 351 D C -0.187 176.195 176.300 0.137 0.000 1.201 351 D CA -0.085 53.981 54.000 0.111 0.000 0.996 351 D CB 0.801 41.661 40.800 0.100 0.000 1.101 351 D HN -0.083 nan 8.370 nan 0.000 0.504 352 I N 0.445 121.135 120.570 0.199 0.000 2.582 352 I HA 0.214 4.384 4.170 0.000 0.000 0.292 352 I C -0.434 175.826 176.117 0.238 0.000 1.066 352 I CA -0.691 60.726 61.300 0.195 0.000 1.053 352 I CB 1.880 39.998 38.000 0.197 0.000 1.241 352 I HN 0.292 nan 8.210 nan 0.000 0.421 353 K N 7.453 127.973 120.400 0.200 0.000 2.414 353 K HA 0.519 4.839 4.320 0.000 0.000 0.251 353 K C -1.384 175.240 176.600 0.040 0.000 1.037 353 K CA -0.455 55.922 56.287 0.149 0.000 0.980 353 K CB 0.664 33.320 32.500 0.260 0.000 1.280 353 K HN 0.532 nan 8.250 nan 0.000 0.451 354 L N 3.337 124.559 121.223 -0.001 0.000 2.290 354 L HA 0.293 4.633 4.340 0.000 0.000 0.284 354 L C 0.296 177.180 176.870 0.023 0.000 1.078 354 L CA -0.353 54.522 54.840 0.058 0.000 0.815 354 L CB 1.543 43.704 42.059 0.170 0.000 1.162 354 L HN 0.622 nan 8.230 nan 0.000 0.435 355 T N 2.267 116.884 114.554 0.105 0.000 2.928 355 T HA 0.806 5.156 4.350 0.000 0.000 0.296 355 T C -0.855 173.919 174.700 0.123 0.000 1.000 355 T CA -0.375 61.744 62.100 0.032 0.000 0.989 355 T CB 1.589 70.461 68.868 0.007 0.000 1.005 355 T HN 0.733 nan 8.240 nan 0.000 0.442 356 A N 4.078 126.888 122.820 -0.018 0.000 2.527 356 A HA 0.944 5.264 4.320 0.000 0.000 0.293 356 A C -1.007 176.527 177.584 -0.082 0.000 1.117 356 A CA -0.967 51.017 52.037 -0.088 0.000 0.723 356 A CB 1.660 20.459 19.000 -0.334 0.000 1.313 356 A HN 0.843 nan 8.150 nan 0.000 0.411 357 K N 0.340 120.693 120.400 -0.079 0.000 2.444 357 K HA 0.598 4.918 4.320 0.000 0.000 0.252 357 K C -2.853 173.692 176.600 -0.091 0.000 0.993 357 K CA -1.944 54.305 56.287 -0.064 0.000 0.847 357 K CB 1.883 34.353 32.500 -0.049 0.000 1.340 357 K HN 0.378 nan 8.250 nan 0.000 0.446 358 P HA -0.125 nan 4.420 nan 0.000 0.272 358 P C -0.126 177.097 177.300 -0.128 0.000 1.248 358 P CA 0.114 63.091 63.100 -0.205 0.000 0.799 358 P CB 0.253 31.738 31.700 -0.357 0.000 0.997 359 T N 0.000 114.484 114.554 -0.117 0.000 3.816 359 T HA 0.000 4.350 4.350 0.000 0.000 0.228 359 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 359 T CB 0.000 68.824 68.868 -0.074 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658