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 2nu6_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNAPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.664 174.600 0.107 0.000 1.055 1 S CA 0.000 58.279 58.200 0.132 0.000 1.107 1 S CB 0.000 63.258 63.200 0.096 0.000 0.593 2 I N -0.502 120.124 120.570 0.094 0.000 3.067 2 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 2 I C 1.066 177.165 176.117 -0.031 0.000 1.073 2 I CA -1.506 59.790 61.300 -0.007 0.000 1.016 2 I CB 1.176 39.094 38.000 -0.137 0.000 1.227 2 I HN 0.893 nan 8.210 nan 0.000 0.456 3 L N 0.574 121.761 121.223 -0.060 0.000 3.832 3 L HA -0.296 4.044 4.340 -0.000 0.000 0.359 3 L C 0.329 177.180 176.870 -0.032 0.000 2.750 3 L CA 2.238 57.043 54.840 -0.058 0.000 2.342 3 L CB -1.377 40.635 42.059 -0.078 0.000 2.206 3 L HN 0.845 nan 8.230 nan 0.000 0.725 4 I N -2.865 117.698 120.570 -0.012 0.000 3.095 4 I HA 0.809 4.979 4.170 -0.000 0.000 0.310 4 I C -1.182 174.946 176.117 0.019 0.000 1.196 4 I CA -0.561 60.738 61.300 -0.001 0.000 0.985 4 I CB 2.310 40.307 38.000 -0.006 0.000 1.250 4 I HN 0.210 nan 8.210 nan 0.000 0.446 5 D N 1.167 121.581 120.400 0.024 0.000 2.838 5 D HA 0.213 4.852 4.640 -0.000 0.000 0.334 5 D C 0.144 176.467 176.300 0.039 0.000 1.315 5 D CA -0.613 53.409 54.000 0.036 0.000 0.917 5 D CB 0.727 41.546 40.800 0.031 0.000 1.435 5 D HN 0.693 nan 8.370 nan 0.000 0.517 6 K N -0.670 119.754 120.400 0.040 0.000 2.281 6 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 6 K C 0.572 177.188 176.600 0.027 0.000 1.046 6 K CA 1.145 57.454 56.287 0.037 0.000 0.938 6 K CB -0.440 32.076 32.500 0.028 0.000 0.737 6 K HN 0.188 nan 8.250 nan 0.000 0.458 7 N N 0.718 119.430 118.700 0.020 0.000 2.392 7 N HA -0.011 4.728 4.740 -0.000 0.000 0.177 7 N C -0.222 175.293 175.510 0.008 0.000 1.066 7 N CA 0.427 53.484 53.050 0.013 0.000 0.895 7 N CB 0.231 38.723 38.487 0.009 0.000 0.988 7 N HN 0.122 nan 8.380 nan 0.000 0.457 8 T N 2.097 116.657 114.554 0.009 0.000 2.831 8 T HA 0.024 4.374 4.350 -0.000 0.000 0.291 8 T C 0.470 175.170 174.700 0.000 0.000 0.981 8 T CA 0.514 62.615 62.100 0.001 0.000 1.174 8 T CB 0.412 69.281 68.868 0.001 0.000 0.929 8 T HN -0.030 nan 8.240 nan 0.000 0.532 9 K N 2.931 123.325 120.400 -0.010 0.000 2.234 9 K HA 0.496 4.815 4.320 -0.000 0.000 0.277 9 K C -0.674 175.911 176.600 -0.025 0.000 1.038 9 K CA -0.496 55.783 56.287 -0.014 0.000 0.888 9 K CB 1.066 33.555 32.500 -0.018 0.000 1.091 9 K HN 0.318 nan 8.250 nan 0.000 0.467 10 V N 5.348 125.249 119.914 -0.023 0.000 2.555 10 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 10 V C -0.004 176.055 176.094 -0.059 0.000 1.038 10 V CA -0.977 61.304 62.300 -0.032 0.000 0.887 10 V CB 1.251 33.068 31.823 -0.011 0.000 0.991 10 V HN 0.653 nan 8.190 nan 0.000 0.434 11 I N 1.036 121.561 120.570 -0.074 0.000 2.797 11 I HA 0.826 4.996 4.170 -0.000 0.000 0.307 11 I C -0.533 175.524 176.117 -0.099 0.000 1.033 11 I CA -0.589 60.638 61.300 -0.123 0.000 1.071 11 I CB 2.059 39.994 38.000 -0.109 0.000 1.255 11 I HN 0.683 nan 8.210 nan 0.000 0.445 12 C N 3.702 122.902 119.300 -0.166 0.000 2.369 12 C HA 0.490 4.949 4.460 -0.000 0.000 0.322 12 C C -0.320 174.738 174.990 0.114 0.000 1.258 12 C CA -0.152 58.882 59.018 0.025 0.000 1.487 12 C CB 1.180 29.010 27.740 0.151 0.000 2.165 12 C HN 0.913 nan 8.230 nan 0.000 0.483 13 Q N 3.159 123.048 119.800 0.148 0.000 2.256 13 Q HA 0.493 4.833 4.340 -0.000 0.000 0.254 13 Q C 0.978 177.124 176.000 0.243 0.000 0.916 13 Q CA 0.587 56.484 55.803 0.157 0.000 0.932 13 Q CB 1.534 30.326 28.738 0.091 0.000 1.207 13 Q HN 1.329 nan 8.270 nan 0.000 0.426 14 G N 1.988 110.927 108.800 0.232 0.000 2.132 14 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.234 14 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.234 14 G C 0.246 175.307 174.900 0.269 0.000 0.989 14 G CA 0.141 45.375 45.100 0.225 0.000 0.676 14 G HN 0.709 nan 8.290 nan 0.000 0.522 15 F N 2.445 122.460 119.950 0.108 0.000 2.147 15 F HA -0.137 4.390 4.527 -0.000 0.000 0.301 15 F C 2.579 178.373 175.800 -0.011 0.000 1.084 15 F CA 2.849 60.909 58.000 0.099 0.000 1.268 15 F CB -0.462 38.610 39.000 0.120 0.000 1.009 15 F HN 0.455 nan 8.300 nan 0.000 0.486 16 T N -1.846 112.567 114.554 -0.235 0.000 3.235 16 T HA 0.432 4.782 4.350 -0.000 0.000 0.251 16 T C 0.941 175.485 174.700 -0.261 0.000 1.060 16 T CA 0.114 61.841 62.100 -0.622 0.000 0.949 16 T CB -0.835 67.704 68.868 -0.548 0.000 1.020 16 T HN 0.310 nan 8.240 nan 0.000 0.564 17 G N 0.529 109.278 108.800 -0.085 0.000 2.531 17 G HA2 0.468 4.428 3.960 -0.000 0.000 0.313 17 G HA3 0.468 4.428 3.960 -0.000 0.000 0.313 17 G C 0.756 175.658 174.900 0.004 0.000 1.238 17 G CA -0.398 44.694 45.100 -0.013 0.000 0.994 17 G HN 0.192 nan 8.290 nan 0.000 0.493 18 S N -0.133 115.584 115.700 0.028 0.000 2.354 18 S HA -0.163 4.306 4.470 -0.000 0.000 0.219 18 S C 2.397 177.036 174.600 0.064 0.000 1.035 18 S CA 1.301 59.525 58.200 0.041 0.000 1.037 18 S CB -0.292 62.928 63.200 0.034 0.000 0.956 18 S HN 0.551 nan 8.310 nan 0.000 0.428 19 Q N 0.767 120.609 119.800 0.069 0.000 2.167 19 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 19 Q C 2.430 178.288 176.000 -0.237 0.000 0.970 19 Q CA 1.451 57.304 55.803 0.083 0.000 0.855 19 Q CB -1.214 27.622 28.738 0.164 0.000 0.911 19 Q HN 0.626 nan 8.270 nan 0.000 0.438 20 G N 0.079 108.734 108.800 -0.242 0.000 2.422 20 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 20 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 20 G C 1.458 176.319 174.900 -0.065 0.000 1.146 20 G CA 1.377 46.308 45.100 -0.281 0.000 0.769 20 G HN 0.333 nan 8.290 nan 0.000 0.547 21 T N 0.574 115.123 114.554 -0.009 0.000 2.698 21 T HA -0.044 4.305 4.350 -0.000 0.000 0.260 21 T C 1.922 176.597 174.700 -0.041 0.000 1.044 21 T CA 0.980 63.095 62.100 0.025 0.000 1.149 21 T CB -0.332 68.591 68.868 0.093 0.000 0.864 21 T HN 0.193 nan 8.240 nan 0.000 0.419 22 F N 2.044 121.913 119.950 -0.136 0.000 2.065 22 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 22 F C 2.462 178.100 175.800 -0.271 0.000 1.112 22 F CA 1.654 59.527 58.000 -0.212 0.000 1.212 22 F CB -0.481 38.355 39.000 -0.272 0.000 0.975 22 F HN 0.306 nan 8.300 nan 0.000 0.476 23 H N -1.210 117.707 119.070 -0.255 0.000 2.524 23 H HA 0.006 4.562 4.556 -0.000 0.000 0.282 23 H C 2.400 177.633 175.328 -0.159 0.000 1.016 23 H CA 1.171 57.061 56.048 -0.263 0.000 1.270 23 H CB -0.140 29.546 29.762 -0.127 0.000 1.394 23 H HN 0.293 nan 8.280 nan 0.000 0.568 24 S N 0.273 115.966 115.700 -0.012 0.000 2.395 24 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 24 S C 1.957 176.561 174.600 0.006 0.000 1.027 24 S CA 0.487 58.761 58.200 0.124 0.000 0.965 24 S CB 0.225 63.656 63.200 0.385 0.000 0.812 24 S HN 0.504 nan 8.310 nan 0.000 0.482 25 E N 1.077 121.192 120.200 -0.141 0.000 2.077 25 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 25 E C 2.313 178.802 176.600 -0.185 0.000 0.989 25 E CA 0.987 57.282 56.400 -0.176 0.000 0.800 25 E CB -0.073 29.473 29.700 -0.258 0.000 0.746 25 E HN 0.336 nan 8.360 nan 0.000 0.452 26 Q N 0.212 119.820 119.800 -0.319 0.000 2.061 26 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 26 Q C 2.270 178.254 176.000 -0.027 0.000 0.984 26 Q CA 1.552 57.228 55.803 -0.210 0.000 0.846 26 Q CB -0.562 28.005 28.738 -0.286 0.000 0.902 26 Q HN 0.296 nan 8.270 nan 0.000 0.421 27 A N 0.977 123.797 122.820 0.001 0.000 1.883 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 27 A C 2.245 179.889 177.584 0.101 0.000 1.186 27 A CA 1.345 53.420 52.037 0.064 0.000 0.624 27 A CB -0.777 18.273 19.000 0.083 0.000 0.822 27 A HN 0.316 nan 8.150 nan 0.000 0.444 28 I N -0.269 120.340 120.570 0.065 0.000 2.226 28 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 28 I C 2.910 179.060 176.117 0.054 0.000 1.100 28 I CA 1.122 62.458 61.300 0.059 0.000 1.374 28 I CB -0.272 37.752 38.000 0.041 0.000 1.057 28 I HN 0.367 nan 8.210 nan 0.000 0.413 29 A N -0.520 122.325 122.820 0.041 0.000 2.019 29 A HA -0.259 4.060 4.320 -0.000 0.000 0.219 29 A C 2.171 179.804 177.584 0.081 0.000 1.164 29 A CA 1.277 53.337 52.037 0.038 0.000 0.644 29 A CB -0.802 18.207 19.000 0.015 0.000 0.805 29 A HN 0.560 nan 8.150 nan 0.000 0.449 30 Y N -0.417 119.878 120.300 -0.007 0.000 2.544 30 Y HA 0.294 4.844 4.550 -0.000 0.000 0.286 30 Y C 1.584 177.488 175.900 0.006 0.000 1.141 30 Y CA 0.762 58.865 58.100 0.005 0.000 1.299 30 Y CB 0.167 38.631 38.460 0.007 0.000 1.030 30 Y HN 0.455 nan 8.280 nan 0.000 0.543 31 G N 0.037 108.901 108.800 0.107 0.000 2.159 31 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.227 31 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.227 31 G C 0.244 175.208 174.900 0.108 0.000 0.986 31 G CA 0.224 45.358 45.100 0.055 0.000 0.651 31 G HN 0.304 nan 8.290 nan 0.000 0.523 32 T N 1.470 116.123 114.554 0.164 0.000 2.916 32 T HA 0.305 4.654 4.350 -0.000 0.000 0.303 32 T C 0.912 175.655 174.700 0.072 0.000 1.025 32 T CA 0.294 62.466 62.100 0.121 0.000 1.142 32 T CB 0.713 69.643 68.868 0.105 0.000 0.947 32 T HN 0.285 nan 8.240 nan 0.000 0.544 33 K N 3.981 124.412 120.400 0.051 0.000 2.243 33 K HA 0.131 4.450 4.320 -0.000 0.000 0.232 33 K C 0.130 176.743 176.600 0.023 0.000 1.237 33 K CA -0.211 56.096 56.287 0.033 0.000 1.161 33 K CB -0.052 32.462 32.500 0.023 0.000 1.505 33 K HN 0.361 nan 8.250 nan 0.000 0.271 34 M N 2.088 121.706 119.600 0.031 0.000 2.246 34 M HA -0.018 4.462 4.480 -0.000 0.000 0.350 34 M C 1.128 177.428 176.300 0.000 0.000 1.406 34 M CA 0.338 55.643 55.300 0.009 0.000 1.089 34 M CB 0.836 33.460 32.600 0.039 0.000 1.782 34 M HN 0.290 nan 8.290 nan 0.000 0.457 35 V N 0.618 120.515 119.914 -0.028 0.000 3.432 35 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 35 V C 0.478 176.586 176.094 0.022 0.000 1.464 35 V CA 0.524 62.828 62.300 0.005 0.000 1.046 35 V CB 0.141 31.970 31.823 0.009 0.000 0.887 35 V HN 0.953 nan 8.190 nan 0.000 0.441 36 G N -1.323 107.419 108.800 -0.097 0.000 2.324 36 G HA2 0.582 4.542 3.960 -0.000 0.000 0.293 36 G HA3 0.582 4.542 3.960 -0.000 0.000 0.293 36 G C -0.667 173.929 174.900 -0.508 0.000 1.297 36 G CA 0.117 45.156 45.100 -0.102 0.000 0.853 36 G HN 1.119 nan 8.290 nan 0.000 0.535 37 G N -1.936 106.683 108.800 -0.302 0.000 2.692 37 G HA2 0.747 4.707 3.960 -0.000 0.000 0.291 37 G HA3 0.747 4.707 3.960 -0.000 0.000 0.291 37 G C -1.745 173.282 174.900 0.213 0.000 1.423 37 G CA -0.251 44.652 45.100 -0.329 0.000 0.843 37 G HN 1.385 nan 8.290 nan 0.000 0.486 38 V N 0.104 120.140 119.914 0.203 0.000 2.588 38 V HA 0.799 4.918 4.120 -0.000 0.000 0.304 38 V C -0.369 175.829 176.094 0.173 0.000 1.042 38 V CA -0.571 61.852 62.300 0.205 0.000 0.877 38 V CB 1.957 33.859 31.823 0.132 0.000 0.996 38 V HN 0.822 nan 8.190 nan 0.000 0.425 39 T N 5.976 120.607 114.554 0.129 0.000 3.355 39 T HA 0.343 4.692 4.350 -0.000 0.000 0.324 39 T C -2.900 171.821 174.700 0.034 0.000 0.932 39 T CA -0.957 61.184 62.100 0.068 0.000 1.032 39 T CB 1.979 70.869 68.868 0.036 0.000 1.027 39 T HN 0.344 nan 8.240 nan 0.000 0.456 40 P HA 0.276 nan 4.420 nan 0.000 0.261 40 P C 1.076 178.366 177.300 -0.018 0.000 1.183 40 P CA 1.242 64.340 63.100 -0.003 0.000 0.761 40 P CB 0.403 32.084 31.700 -0.031 0.000 0.785 41 G N 3.117 111.912 108.800 -0.008 0.000 2.238 41 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 41 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 41 G C 0.597 175.486 174.900 -0.018 0.000 0.996 41 G CA -0.219 44.871 45.100 -0.017 0.000 0.632 41 G HN 0.534 nan 8.290 nan 0.000 0.503 42 K N 0.897 121.288 120.400 -0.014 0.000 2.537 42 K HA 0.412 4.732 4.320 -0.000 0.000 0.206 42 K C 1.167 177.752 176.600 -0.026 0.000 1.041 42 K CA 0.081 56.352 56.287 -0.026 0.000 1.090 42 K CB 1.180 33.654 32.500 -0.042 0.000 0.833 42 K HN 0.390 nan 8.250 nan 0.000 0.493 43 G N -0.106 108.688 108.800 -0.010 0.000 2.432 43 G HA2 0.321 4.280 3.960 -0.000 0.000 0.239 43 G HA3 0.321 4.280 3.960 -0.000 0.000 0.239 43 G C 0.946 175.809 174.900 -0.061 0.000 1.291 43 G CA 0.525 45.611 45.100 -0.024 0.000 0.863 43 G HN 0.350 nan 8.290 nan 0.000 0.560 44 G N 0.338 109.058 108.800 -0.133 0.000 2.176 44 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.253 44 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.253 44 G C 0.642 175.485 174.900 -0.094 0.000 0.979 44 G CA 1.254 46.291 45.100 -0.106 0.000 0.641 44 G HN 1.798 nan 8.290 nan 0.000 0.530 45 T N -1.630 112.866 114.554 -0.095 0.000 2.919 45 T HA 0.816 5.166 4.350 -0.000 0.000 0.282 45 T C 0.090 174.761 174.700 -0.048 0.000 1.020 45 T CA 0.480 62.547 62.100 -0.055 0.000 0.994 45 T CB 2.217 71.064 68.868 -0.035 0.000 1.180 45 T HN 1.092 nan 8.240 nan 0.000 0.566 46 T N -0.773 113.782 114.554 0.003 0.000 2.907 46 T HA 0.683 5.033 4.350 -0.000 0.000 0.292 46 T C -1.230 173.541 174.700 0.118 0.000 1.043 46 T CA -0.766 61.363 62.100 0.049 0.000 1.003 46 T CB 1.434 70.314 68.868 0.021 0.000 1.084 46 T HN 1.149 nan 8.240 nan 0.000 0.483 47 H N 0.910 119.985 119.070 0.007 0.000 3.099 47 H HA 0.420 4.975 4.556 -0.000 0.000 0.342 47 H C 0.006 175.300 175.328 -0.057 0.000 1.054 47 H CA -0.969 55.015 56.048 -0.107 0.000 1.328 47 H CB 0.514 30.114 29.762 -0.270 0.000 1.876 47 H HN 0.823 nan 8.280 nan 0.000 0.495 48 L N 4.365 125.335 121.223 -0.422 0.000 4.040 48 L HA -0.268 4.072 4.340 -0.000 0.000 0.410 48 L C 1.232 178.089 176.870 -0.021 0.000 1.187 48 L CA 0.906 55.601 54.840 -0.241 0.000 0.956 48 L CB -1.694 40.237 42.059 -0.213 0.000 2.022 48 L HN 1.179 nan 8.230 nan 0.000 0.897 49 G N -0.618 108.177 108.800 -0.009 0.000 2.166 49 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.260 49 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.260 49 G C 0.169 175.116 174.900 0.078 0.000 0.986 49 G CA 0.839 45.956 45.100 0.028 0.000 0.683 49 G HN 0.382 nan 8.290 nan 0.000 0.527 50 L N 0.930 122.248 121.223 0.158 0.000 2.322 50 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 50 L C -1.872 175.097 176.870 0.165 0.000 1.012 50 L CA -2.584 52.368 54.840 0.185 0.000 0.815 50 L CB 2.153 44.368 42.059 0.259 0.000 1.295 50 L HN -0.116 nan 8.230 nan 0.000 0.438 51 P HA 0.145 nan 4.420 nan 0.000 0.279 51 P C -0.965 176.174 177.300 -0.269 0.000 1.239 51 P CA -0.238 62.758 63.100 -0.172 0.000 0.789 51 P CB 1.622 33.154 31.700 -0.280 0.000 0.933 52 V N 4.446 124.170 119.914 -0.316 0.000 2.435 52 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 52 V C 0.101 175.905 176.094 -0.482 0.000 1.030 52 V CA -0.216 61.993 62.300 -0.150 0.000 0.881 52 V CB 0.429 32.278 31.823 0.043 0.000 0.983 52 V HN 0.378 nan 8.190 nan 0.000 0.445 53 F N 2.086 122.076 119.950 0.066 0.000 2.556 53 F HA 0.528 5.055 4.527 -0.000 0.000 0.327 53 F C 1.305 177.122 175.800 0.028 0.000 1.059 53 F CA -0.930 57.090 58.000 0.034 0.000 0.953 53 F CB 1.208 40.216 39.000 0.014 0.000 1.227 53 F HN 0.298 nan 8.300 nan 0.000 0.478 54 N N -0.443 118.382 118.700 0.209 0.000 2.376 54 N HA -0.020 4.720 4.740 -0.000 0.000 0.177 54 N C 0.306 175.877 175.510 0.102 0.000 1.024 54 N CA 0.916 54.034 53.050 0.113 0.000 0.893 54 N CB 0.184 38.715 38.487 0.074 0.000 0.980 54 N HN 0.762 nan 8.380 nan 0.000 0.439 55 T N -3.978 110.649 114.554 0.121 0.000 2.883 55 T HA 0.367 4.716 4.350 -0.000 0.000 0.301 55 T C 1.138 175.849 174.700 0.020 0.000 1.158 55 T CA -0.768 61.365 62.100 0.056 0.000 1.007 55 T CB 1.520 70.406 68.868 0.029 0.000 1.186 55 T HN -0.263 nan 8.240 nan 0.000 0.499 56 V N 1.504 121.411 119.914 -0.012 0.000 2.515 56 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 56 V C 2.977 179.000 176.094 -0.119 0.000 1.058 56 V CA 1.579 63.843 62.300 -0.062 0.000 1.064 56 V CB -0.900 30.897 31.823 -0.043 0.000 0.675 56 V HN 0.864 nan 8.190 nan 0.000 0.461 57 R N -0.050 120.400 120.500 -0.083 0.000 2.073 57 R HA -0.181 4.158 4.340 -0.000 0.000 0.234 57 R C 2.397 178.612 176.300 -0.142 0.000 1.134 57 R CA 1.884 57.928 56.100 -0.093 0.000 0.952 57 R CB -0.216 30.053 30.300 -0.053 0.000 0.850 57 R HN 0.638 nan 8.270 nan 0.000 0.433 58 E N -0.080 120.045 120.200 -0.125 0.000 2.077 58 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 58 E C 1.982 178.250 176.600 -0.553 0.000 0.989 58 E CA 1.184 57.492 56.400 -0.154 0.000 0.800 58 E CB -0.132 29.602 29.700 0.057 0.000 0.746 58 E HN 0.358 nan 8.360 nan 0.000 0.452 59 A N 1.002 123.338 122.820 -0.807 0.000 1.933 59 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 59 A C 2.496 179.651 177.584 -0.716 0.000 1.175 59 A CA 1.238 52.420 52.037 -1.424 0.000 0.628 59 A CB -0.586 17.972 19.000 -0.736 0.000 0.814 59 A HN 0.120 nan 8.150 nan 0.000 0.444 60 V N -0.348 119.334 119.914 -0.388 0.000 2.379 60 V HA -0.182 3.937 4.120 -0.000 0.000 0.245 60 V C 3.037 179.014 176.094 -0.196 0.000 1.044 60 V CA 1.723 63.882 62.300 -0.235 0.000 1.036 60 V CB -1.172 30.559 31.823 -0.152 0.000 0.664 60 V HN 0.610 nan 8.190 nan 0.000 0.453 61 A N 0.185 122.890 122.820 -0.191 0.000 1.908 61 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 61 A C 2.408 179.924 177.584 -0.114 0.000 1.181 61 A CA 2.229 54.193 52.037 -0.122 0.000 0.627 61 A CB -0.776 18.168 19.000 -0.093 0.000 0.818 61 A HN 0.563 nan 8.150 nan 0.000 0.445 62 A N -0.940 121.771 122.820 -0.182 0.000 1.930 62 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 62 A C 2.321 179.874 177.584 -0.052 0.000 1.175 62 A CA 2.461 54.447 52.037 -0.085 0.000 0.627 62 A CB -0.792 18.177 19.000 -0.051 0.000 0.815 62 A HN 0.822 nan 8.150 nan 0.000 0.443 63 T N -6.113 108.367 114.554 -0.123 0.000 2.969 63 T HA 0.421 4.771 4.350 -0.000 0.000 0.250 63 T C 1.397 176.062 174.700 -0.058 0.000 1.021 63 T CA 1.124 63.190 62.100 -0.057 0.000 1.003 63 T CB 0.255 69.091 68.868 -0.054 0.000 1.040 63 T HN 1.725 nan 8.240 nan 0.000 0.492 64 G N 1.924 110.675 108.800 -0.083 0.000 2.153 64 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.252 64 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.252 64 G C 0.359 175.222 174.900 -0.061 0.000 0.994 64 G CA 0.062 45.125 45.100 -0.063 0.000 0.698 64 G HN 1.269 nan 8.290 nan 0.000 0.521 65 A N -0.080 122.694 122.820 -0.077 0.000 2.531 65 A HA 0.598 4.918 4.320 -0.000 0.000 0.236 65 A C 1.564 179.111 177.584 -0.062 0.000 1.062 65 A CA 1.644 53.642 52.037 -0.066 0.000 0.760 65 A CB 0.267 19.219 19.000 -0.081 0.000 0.995 65 A HN 1.606 nan 8.150 nan 0.000 0.501 66 T N -1.268 113.256 114.554 -0.049 0.000 3.010 66 T HA 0.558 4.908 4.350 -0.000 0.000 0.257 66 T C 0.404 175.076 174.700 -0.047 0.000 1.020 66 T CA 0.581 62.653 62.100 -0.047 0.000 0.938 66 T CB 0.002 68.847 68.868 -0.038 0.000 1.049 66 T HN 1.475 nan 8.240 nan 0.000 0.522 67 A N 0.589 123.381 122.820 -0.047 0.000 2.401 67 A HA 0.826 5.146 4.320 -0.000 0.000 0.310 67 A C -0.550 177.004 177.584 -0.050 0.000 1.075 67 A CA -0.777 51.231 52.037 -0.047 0.000 0.746 67 A CB 2.034 21.010 19.000 -0.040 0.000 1.277 67 A HN 0.236 nan 8.150 nan 0.000 0.425 68 S N 0.214 115.883 115.700 -0.051 0.000 2.571 68 S HA 0.590 5.059 4.470 -0.000 0.000 0.284 68 S C -1.460 173.106 174.600 -0.057 0.000 1.128 68 S CA -0.419 57.753 58.200 -0.047 0.000 0.970 68 S CB 1.444 64.617 63.200 -0.045 0.000 1.039 68 S HN 1.655 nan 8.310 nan 0.000 0.485 69 V N 6.655 126.542 119.914 -0.044 0.000 2.435 69 V HA 0.647 4.767 4.120 -0.000 0.000 0.290 69 V C -0.868 175.151 176.094 -0.125 0.000 1.030 69 V CA -0.687 61.545 62.300 -0.113 0.000 0.881 69 V CB 1.229 33.020 31.823 -0.052 0.000 0.983 69 V HN 0.882 nan 8.190 nan 0.000 0.445 70 I N 7.165 127.587 120.570 -0.246 0.000 2.362 70 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 70 I C -1.119 174.843 176.117 -0.259 0.000 0.994 70 I CA -0.381 60.832 61.300 -0.144 0.000 1.158 70 I CB 1.540 39.495 38.000 -0.075 0.000 1.315 70 I HN 0.646 nan 8.210 nan 0.000 0.451 71 Y N 5.406 125.755 120.300 0.082 0.000 2.669 71 Y HA 0.339 4.889 4.550 -0.000 0.000 0.302 71 Y C -0.046 175.917 175.900 0.104 0.000 1.000 71 Y CA -0.419 57.736 58.100 0.092 0.000 1.222 71 Y CB 0.766 39.304 38.460 0.131 0.000 1.209 71 Y HN 0.201 nan 8.280 nan 0.000 0.571 72 V N 2.100 122.132 119.914 0.196 0.000 2.481 72 V HA 0.360 4.479 4.120 -0.000 0.000 0.286 72 V C -2.077 174.125 176.094 0.180 0.000 1.042 72 V CA -2.472 59.950 62.300 0.203 0.000 0.928 72 V CB 1.546 33.483 31.823 0.190 0.000 0.986 72 V HN 0.142 nan 8.190 nan 0.000 0.462 73 P HA 0.078 nan 4.420 nan 0.000 0.268 73 P C 0.676 177.974 177.300 -0.002 0.000 1.208 73 P CA 0.229 63.397 63.100 0.114 0.000 0.777 73 P CB 0.604 32.392 31.700 0.148 0.000 0.875 74 A N 5.234 128.015 122.820 -0.065 0.000 1.915 74 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 74 A C -0.388 177.061 177.584 -0.225 0.000 1.198 74 A CA 2.163 54.133 52.037 -0.111 0.000 0.647 74 A CB -2.639 16.304 19.000 -0.094 0.000 0.825 74 A HN 0.527 nan 8.150 nan 0.000 0.456 75 P HA -0.129 nan 4.420 nan 0.000 0.220 75 P C 0.383 177.246 177.300 -0.729 0.000 1.144 75 P CA 1.069 63.761 63.100 -0.680 0.000 0.800 75 P CB -0.117 30.957 31.700 -1.042 0.000 0.772 76 F N -4.119 115.837 119.950 0.011 0.000 2.688 76 F HA 0.230 4.757 4.527 -0.000 0.000 0.310 76 F C 1.870 177.675 175.800 0.008 0.000 1.098 76 F CA -0.623 57.384 58.000 0.012 0.000 1.228 76 F CB -1.315 37.696 39.000 0.019 0.000 1.042 76 F HN -0.085 nan 8.300 nan 0.000 0.557 77 C N 0.554 119.896 119.300 0.070 0.000 2.453 77 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 77 C C 2.989 178.001 174.990 0.037 0.000 1.262 77 C CA 1.271 60.320 59.018 0.052 0.000 1.718 77 C CB -0.570 27.173 27.740 0.005 0.000 2.031 77 C HN 0.560 nan 8.230 nan 0.000 0.480 78 K N 0.768 121.179 120.400 0.019 0.000 2.044 78 K HA -0.257 4.062 4.320 -0.000 0.000 0.210 78 K C 1.631 178.250 176.600 0.032 0.000 1.049 78 K CA 2.474 58.769 56.287 0.012 0.000 0.927 78 K CB -0.452 32.050 32.500 0.005 0.000 0.713 78 K HN 0.460 nan 8.250 nan 0.000 0.443 79 D N -0.266 120.173 120.400 0.064 0.000 2.116 79 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 79 D C 1.750 178.084 176.300 0.056 0.000 0.998 79 D CA 1.719 55.762 54.000 0.071 0.000 0.836 79 D CB -0.066 40.805 40.800 0.119 0.000 0.951 79 D HN 0.157 nan 8.370 nan 0.000 0.449 80 S N -0.854 114.888 115.700 0.070 0.000 2.368 80 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 80 S C 2.101 176.714 174.600 0.021 0.000 1.029 80 S CA 0.734 58.965 58.200 0.051 0.000 0.988 80 S CB -0.220 63.023 63.200 0.070 0.000 0.838 80 S HN 0.322 nan 8.310 nan 0.000 0.462 81 I N 1.333 121.910 120.570 0.011 0.000 2.252 81 I HA -0.161 4.008 4.170 -0.000 0.000 0.245 81 I C 2.023 178.133 176.117 -0.010 0.000 1.102 81 I CA 1.030 62.325 61.300 -0.009 0.000 1.385 81 I CB -0.357 37.632 38.000 -0.018 0.000 1.064 81 I HN 0.222 nan 8.210 nan 0.000 0.414 82 L N 0.378 121.600 121.223 -0.002 0.000 2.083 82 L HA -0.221 4.118 4.340 -0.000 0.000 0.209 82 L C 2.630 179.497 176.870 -0.005 0.000 1.083 82 L CA 1.482 56.319 54.840 -0.005 0.000 0.752 82 L CB -0.602 41.457 42.059 0.001 0.000 0.899 82 L HN 0.347 nan 8.230 nan 0.000 0.433 83 E N 0.603 120.804 120.200 0.002 0.000 2.051 83 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 83 E C 2.223 178.815 176.600 -0.013 0.000 0.991 83 E CA 1.288 57.687 56.400 -0.002 0.000 0.799 83 E CB -0.009 29.695 29.700 0.007 0.000 0.748 83 E HN 0.426 nan 8.360 nan 0.000 0.449 84 A N 1.230 124.041 122.820 -0.015 0.000 1.902 84 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 84 A C 2.213 179.778 177.584 -0.032 0.000 1.181 84 A CA 1.475 53.496 52.037 -0.027 0.000 0.623 84 A CB -0.685 18.298 19.000 -0.029 0.000 0.818 84 A HN 0.379 nan 8.150 nan 0.000 0.443 85 I N -0.345 120.208 120.570 -0.028 0.000 2.208 85 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 85 I C 2.242 178.342 176.117 -0.029 0.000 1.097 85 I CA 2.011 63.293 61.300 -0.030 0.000 1.363 85 I CB -0.438 37.545 38.000 -0.027 0.000 1.051 85 I HN 0.410 nan 8.210 nan 0.000 0.413 86 D N 0.970 121.355 120.400 -0.024 0.000 2.219 86 D HA -0.109 4.530 4.640 -0.000 0.000 0.205 86 D C 1.899 178.182 176.300 -0.028 0.000 0.970 86 D CA 1.062 55.048 54.000 -0.023 0.000 0.851 86 D CB 0.155 40.945 40.800 -0.017 0.000 0.943 86 D HN 0.299 nan 8.370 nan 0.000 0.488 87 A N -1.073 121.727 122.820 -0.034 0.000 2.251 87 A HA 0.498 4.818 4.320 -0.000 0.000 0.209 87 A C 1.838 179.393 177.584 -0.049 0.000 1.187 87 A CA 0.791 52.801 52.037 -0.044 0.000 0.823 87 A CB -0.383 18.585 19.000 -0.054 0.000 0.846 87 A HN 0.417 nan 8.150 nan 0.000 0.486 88 G N -0.878 107.896 108.800 -0.043 0.000 2.175 88 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 88 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 88 G C 0.141 175.013 174.900 -0.047 0.000 0.982 88 G CA -0.002 45.072 45.100 -0.043 0.000 0.641 88 G HN 0.303 nan 8.290 nan 0.000 0.527 89 I N 0.954 121.493 120.570 -0.050 0.000 2.826 89 I HA 0.058 4.227 4.170 -0.000 0.000 0.295 89 I C 1.408 177.497 176.117 -0.047 0.000 1.213 89 I CA 0.715 61.984 61.300 -0.052 0.000 1.436 89 I CB 1.040 39.009 38.000 -0.052 0.000 1.348 89 I HN 0.015 nan 8.210 nan 0.000 0.570 90 K N 4.876 125.248 120.400 -0.047 0.000 2.361 90 K HA 0.195 4.514 4.320 -0.000 0.000 0.194 90 K C -0.169 176.401 176.600 -0.050 0.000 1.032 90 K CA 0.155 56.414 56.287 -0.046 0.000 1.048 90 K CB 0.226 32.701 32.500 -0.042 0.000 0.842 90 K HN 0.420 nan 8.250 nan 0.000 0.526 91 L N 0.725 121.916 121.223 -0.053 0.000 2.470 91 L HA 0.483 4.822 4.340 -0.000 0.000 0.268 91 L C -1.555 175.278 176.870 -0.061 0.000 0.964 91 L CA -0.462 54.343 54.840 -0.058 0.000 0.839 91 L CB 1.554 43.579 42.059 -0.056 0.000 1.276 91 L HN -0.093 nan 8.230 nan 0.000 0.403 92 I N 5.887 126.416 120.570 -0.068 0.000 2.466 92 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 92 I C -1.023 175.041 176.117 -0.088 0.000 1.026 92 I CA -0.593 60.664 61.300 -0.072 0.000 1.078 92 I CB 1.976 39.937 38.000 -0.066 0.000 1.249 92 I HN 0.432 nan 8.210 nan 0.000 0.429 93 I N 5.308 125.817 120.570 -0.103 0.000 2.355 93 I HA 0.273 4.442 4.170 -0.000 0.000 0.288 93 I C -0.015 176.002 176.117 -0.166 0.000 0.999 93 I CA 0.025 61.250 61.300 -0.125 0.000 1.163 93 I CB 1.744 39.669 38.000 -0.124 0.000 1.316 93 I HN 0.438 nan 8.210 nan 0.000 0.454 94 T N 7.027 121.490 114.554 -0.152 0.000 2.788 94 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 94 T C 1.465 176.058 174.700 -0.178 0.000 1.009 94 T CA -0.307 61.693 62.100 -0.166 0.000 0.949 94 T CB 1.010 69.812 68.868 -0.109 0.000 0.946 94 T HN 0.233 nan 8.240 nan 0.000 0.453 95 I N 1.635 122.046 120.570 -0.265 0.000 2.406 95 I HA -0.021 4.149 4.170 -0.000 0.000 0.249 95 I C 1.540 177.600 176.117 -0.094 0.000 1.122 95 I CA 0.609 61.781 61.300 -0.213 0.000 1.431 95 I CB -1.436 36.347 38.000 -0.362 0.000 1.087 95 I HN 0.507 nan 8.210 nan 0.000 0.424 96 T N 3.551 118.062 114.554 -0.071 0.000 2.872 96 T HA -0.102 4.248 4.350 -0.000 0.000 0.292 96 T C 0.509 175.195 174.700 -0.023 0.000 1.036 96 T CA 0.484 62.575 62.100 -0.014 0.000 1.136 96 T CB 0.665 69.528 68.868 -0.008 0.000 1.052 96 T HN 0.198 nan 8.240 nan 0.000 0.512 97 E N 0.960 121.156 120.200 -0.007 0.000 2.227 97 E HA 0.489 4.839 4.350 -0.000 0.000 0.268 97 E C 0.760 177.348 176.600 -0.020 0.000 0.907 97 E CA -0.039 56.351 56.400 -0.016 0.000 0.786 97 E CB 1.397 31.094 29.700 -0.005 0.000 1.191 97 E HN 0.862 nan 8.360 nan 0.000 0.411 98 G N 3.799 112.582 108.800 -0.029 0.000 2.163 98 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.213 98 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.213 98 G C 0.313 175.185 174.900 -0.047 0.000 0.991 98 G CA 0.065 45.144 45.100 -0.035 0.000 0.653 98 G HN 0.483 nan 8.290 nan 0.000 0.518 99 I N 2.116 122.658 120.570 -0.046 0.000 2.618 99 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 99 I C -1.469 174.619 176.117 -0.048 0.000 1.146 99 I CA -1.673 59.596 61.300 -0.052 0.000 1.425 99 I CB 0.641 38.613 38.000 -0.047 0.000 1.383 99 I HN -0.104 nan 8.210 nan 0.000 0.562 100 P HA -0.016 nan 4.420 nan 0.000 0.264 100 P C 0.702 177.980 177.300 -0.037 0.000 1.183 100 P CA 0.252 63.326 63.100 -0.042 0.000 0.763 100 P CB 0.505 32.178 31.700 -0.044 0.000 0.807 101 T N 2.518 117.052 114.554 -0.033 0.000 2.720 101 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 101 T C 1.673 176.356 174.700 -0.029 0.000 1.037 101 T CA 1.293 63.374 62.100 -0.031 0.000 1.144 101 T CB -0.560 68.291 68.868 -0.027 0.000 0.864 101 T HN 0.348 nan 8.240 nan 0.000 0.444 102 L N 0.728 121.936 121.223 -0.026 0.000 2.265 102 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 102 L C 2.221 179.077 176.870 -0.024 0.000 1.117 102 L CA 0.975 55.801 54.840 -0.023 0.000 0.782 102 L CB -0.554 41.492 42.059 -0.021 0.000 0.914 102 L HN 0.183 nan 8.230 nan 0.000 0.441 103 D N -0.539 119.845 120.400 -0.027 0.000 2.137 103 D HA -0.117 4.522 4.640 -0.000 0.000 0.202 103 D C 2.245 178.528 176.300 -0.028 0.000 0.970 103 D CA 0.964 54.948 54.000 -0.026 0.000 0.837 103 D CB 0.019 40.800 40.800 -0.031 0.000 0.981 103 D HN 0.094 nan 8.370 nan 0.000 0.475 104 M N 0.315 119.895 119.600 -0.033 0.000 2.394 104 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 104 M C 2.116 178.395 176.300 -0.035 0.000 1.073 104 M CA 0.501 55.779 55.300 -0.037 0.000 1.111 104 M CB -0.633 31.942 32.600 -0.042 0.000 1.401 104 M HN 0.094 nan 8.290 nan 0.000 0.448 105 L N -0.364 120.841 121.223 -0.031 0.000 2.027 105 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 105 L C 2.156 179.010 176.870 -0.026 0.000 1.074 105 L CA 1.412 56.235 54.840 -0.028 0.000 0.745 105 L CB -0.360 41.684 42.059 -0.024 0.000 0.898 105 L HN 0.223 nan 8.230 nan 0.000 0.433 106 T N -0.905 113.635 114.554 -0.023 0.000 2.737 106 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 106 T C 1.894 176.580 174.700 -0.023 0.000 1.038 106 T CA 1.497 63.585 62.100 -0.021 0.000 1.144 106 T CB -0.269 68.589 68.868 -0.017 0.000 0.866 106 T HN 0.149 nan 8.240 nan 0.000 0.434 107 V N 1.717 121.615 119.914 -0.026 0.000 2.332 107 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 107 V C 2.545 178.619 176.094 -0.034 0.000 1.055 107 V CA 1.767 64.050 62.300 -0.029 0.000 1.038 107 V CB -0.496 31.309 31.823 -0.031 0.000 0.651 107 V HN 0.332 nan 8.190 nan 0.000 0.450 108 K N 0.263 120.640 120.400 -0.038 0.000 2.057 108 K HA -0.112 4.207 4.320 -0.000 0.000 0.207 108 K C 1.848 178.425 176.600 -0.038 0.000 1.049 108 K CA 1.701 57.962 56.287 -0.043 0.000 0.931 108 K CB -0.784 31.689 32.500 -0.045 0.000 0.714 108 K HN 0.276 nan 8.250 nan 0.000 0.440 109 V N 0.964 120.859 119.914 -0.031 0.000 2.343 109 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 109 V C 2.359 178.437 176.094 -0.028 0.000 1.051 109 V CA 2.102 64.385 62.300 -0.028 0.000 1.036 109 V CB -0.493 31.316 31.823 -0.023 0.000 0.654 109 V HN 0.358 nan 8.190 nan 0.000 0.451 110 K N 0.350 120.733 120.400 -0.027 0.000 2.001 110 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 110 K C 1.940 178.522 176.600 -0.031 0.000 1.048 110 K CA 1.610 57.881 56.287 -0.026 0.000 0.932 110 K CB -0.653 31.833 32.500 -0.023 0.000 0.715 110 K HN 0.358 nan 8.250 nan 0.000 0.437 111 L N 0.885 122.087 121.223 -0.036 0.000 2.051 111 L HA -0.285 4.055 4.340 -0.000 0.000 0.214 111 L C 1.894 178.739 176.870 -0.042 0.000 1.076 111 L CA 1.713 56.528 54.840 -0.041 0.000 0.758 111 L CB -0.567 41.462 42.059 -0.049 0.000 0.890 111 L HN 0.291 nan 8.230 nan 0.000 0.433 112 D N -0.485 119.891 120.400 -0.041 0.000 2.117 112 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 112 D C 2.167 178.446 176.300 -0.034 0.000 0.982 112 D CA 1.078 55.054 54.000 -0.040 0.000 0.828 112 D CB -0.028 40.748 40.800 -0.039 0.000 0.967 112 D HN 0.356 nan 8.370 nan 0.000 0.464 113 E N 0.253 120.436 120.200 -0.029 0.000 2.107 113 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 113 E C 1.817 178.401 176.600 -0.026 0.000 0.982 113 E CA 0.890 57.274 56.400 -0.025 0.000 0.809 113 E CB 0.006 29.693 29.700 -0.022 0.000 0.756 113 E HN 0.166 nan 8.360 nan 0.000 0.459 114 A N -0.038 122.766 122.820 -0.028 0.000 2.235 114 A HA 0.224 4.543 4.320 -0.000 0.000 0.208 114 A C 1.598 179.163 177.584 -0.031 0.000 1.172 114 A CA 0.739 52.759 52.037 -0.028 0.000 0.786 114 A CB -0.587 18.396 19.000 -0.028 0.000 0.804 114 A HN 0.316 nan 8.150 nan 0.000 0.479 115 G N -0.941 107.839 108.800 -0.034 0.000 2.249 115 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.273 115 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.273 115 G C 0.063 174.938 174.900 -0.042 0.000 1.036 115 G CA 0.404 45.481 45.100 -0.037 0.000 0.824 115 G HN 0.777 nan 8.290 nan 0.000 0.504 116 V N -0.157 119.730 119.914 -0.044 0.000 2.532 116 V HA 0.634 4.753 4.120 -0.000 0.000 0.295 116 V C 0.730 176.790 176.094 -0.056 0.000 1.041 116 V CA -0.747 61.524 62.300 -0.048 0.000 0.926 116 V CB 1.745 33.541 31.823 -0.045 0.000 0.992 116 V HN 0.571 nan 8.190 nan 0.000 0.457 117 R N 4.423 124.886 120.500 -0.061 0.000 2.312 117 R HA 0.678 5.017 4.340 -0.000 0.000 0.311 117 R C -0.708 175.546 176.300 -0.076 0.000 1.004 117 R CA -0.277 55.780 56.100 -0.073 0.000 0.902 117 R CB 0.998 31.252 30.300 -0.078 0.000 1.073 117 R HN 0.792 nan 8.270 nan 0.000 0.457 118 M N 6.065 125.615 119.600 -0.083 0.000 2.259 118 M HA 0.415 4.895 4.480 -0.000 0.000 0.304 118 M C -1.457 174.783 176.300 -0.100 0.000 1.019 118 M CA -0.921 54.328 55.300 -0.086 0.000 0.922 118 M CB 1.366 33.919 32.600 -0.077 0.000 1.600 118 M HN 0.543 nan 8.290 nan 0.000 0.433 119 I N 4.826 125.334 120.570 -0.103 0.000 2.312 119 I HA 0.756 4.925 4.170 -0.000 0.000 0.290 119 I C 0.670 176.720 176.117 -0.111 0.000 1.008 119 I CA 0.097 61.329 61.300 -0.113 0.000 1.226 119 I CB -0.041 37.896 38.000 -0.106 0.000 1.371 119 I HN 0.956 nan 8.210 nan 0.000 0.468 120 G N 8.903 117.634 108.800 -0.115 0.000 2.318 120 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.367 120 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.367 120 G C -3.239 171.602 174.900 -0.098 0.000 1.260 120 G CA -0.794 44.242 45.100 -0.106 0.000 1.055 120 G HN 0.378 nan 8.290 nan 0.000 0.484 121 P HA 0.248 nan 4.420 nan 0.000 0.307 121 P C 0.370 177.624 177.300 -0.076 0.000 1.306 121 P CA 0.483 63.535 63.100 -0.081 0.000 0.742 121 P CB 0.315 31.975 31.700 -0.067 0.000 1.349 122 N N -2.730 115.930 118.700 -0.065 0.000 2.727 122 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 122 N C -1.159 174.316 175.510 -0.059 0.000 1.048 122 N CA 0.925 53.943 53.050 -0.052 0.000 0.714 122 N CB -1.659 36.800 38.487 -0.047 0.000 0.959 122 N HN 0.641 nan 8.380 nan 0.000 0.544 123 A N -0.248 122.531 122.820 -0.069 0.000 2.384 123 A HA 0.790 5.110 4.320 -0.000 0.000 0.312 123 A C -1.568 175.987 177.584 -0.049 0.000 1.113 123 A CA -0.832 51.165 52.037 -0.066 0.000 0.779 123 A CB 1.557 20.507 19.000 -0.084 0.000 1.307 123 A HN 0.117 nan 8.150 nan 0.000 0.436 124 P HA 0.221 nan 4.420 nan 0.000 0.230 124 P C 0.827 178.138 177.300 0.019 0.000 1.168 124 P CA 1.529 64.652 63.100 0.038 0.000 0.793 124 P CB 0.562 32.332 31.700 0.115 0.000 0.851 125 G N -1.240 107.550 108.800 -0.015 0.000 2.297 125 G HA2 0.072 4.032 3.960 -0.000 0.000 0.209 125 G HA3 0.072 4.032 3.960 -0.000 0.000 0.209 125 G C -1.763 173.122 174.900 -0.026 0.000 1.267 125 G CA -0.374 44.703 45.100 -0.039 0.000 1.127 125 G HN 0.060 nan 8.290 nan 0.000 0.498 126 V N 0.535 120.424 119.914 -0.042 0.000 2.888 126 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 126 V C -0.416 175.632 176.094 -0.076 0.000 1.114 126 V CA -0.430 61.847 62.300 -0.038 0.000 0.940 126 V CB 1.854 33.651 31.823 -0.044 0.000 1.021 126 V HN 1.141 nan 8.190 nan 0.000 0.426 127 I N 2.222 122.741 120.570 -0.085 0.000 2.607 127 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 127 I C -0.759 175.316 176.117 -0.071 0.000 1.129 127 I CA 0.060 61.258 61.300 -0.170 0.000 1.042 127 I CB 2.501 40.242 38.000 -0.431 0.000 1.242 127 I HN 0.658 nan 8.210 nan 0.000 0.421 128 T N 8.170 122.715 114.554 -0.014 0.000 3.053 128 T HA 0.377 4.727 4.350 -0.000 0.000 0.363 128 T C -2.578 172.184 174.700 0.103 0.000 1.239 128 T CA -1.082 61.055 62.100 0.061 0.000 1.071 128 T CB 0.773 69.684 68.868 0.072 0.000 1.089 128 T HN 0.338 nan 8.240 nan 0.000 0.527 129 P HA 0.079 nan 4.420 nan 0.000 0.259 129 P C 1.147 178.565 177.300 0.196 0.000 1.163 129 P CA 1.254 64.477 63.100 0.205 0.000 0.760 129 P CB 0.210 32.032 31.700 0.203 0.000 0.762 130 G N 2.717 111.651 108.800 0.223 0.000 2.225 130 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 130 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 130 G C 0.846 175.771 174.900 0.041 0.000 0.988 130 G CA 0.378 45.500 45.100 0.037 0.000 0.625 130 G HN 0.555 nan 8.290 nan 0.000 0.527 131 E N -1.755 118.534 120.200 0.148 0.000 2.378 131 E HA 0.361 4.710 4.350 -0.000 0.000 0.200 131 E C 0.418 177.121 176.600 0.171 0.000 0.882 131 E CA 0.649 57.117 56.400 0.114 0.000 1.061 131 E CB 1.071 30.822 29.700 0.085 0.000 1.049 131 E HN 0.394 nan 8.360 nan 0.000 0.494 132 C N 1.172 120.600 119.300 0.213 0.000 2.880 132 C HA 0.492 4.952 4.460 -0.000 0.000 0.320 132 C C -1.735 173.281 174.990 0.043 0.000 1.176 132 C CA -0.635 58.479 59.018 0.159 0.000 1.390 132 C CB 1.226 29.009 27.740 0.071 0.000 1.846 132 C HN 0.219 nan 8.230 nan 0.000 0.478 133 K N 5.563 125.938 120.400 -0.042 0.000 2.578 133 K HA 0.722 5.042 4.320 -0.000 0.000 0.250 133 K C -1.706 174.826 176.600 -0.112 0.000 0.955 133 K CA -0.386 55.741 56.287 -0.267 0.000 0.825 133 K CB 0.849 32.887 32.500 -0.769 0.000 1.151 133 K HN 0.756 nan 8.250 nan 0.000 0.432 134 I N 4.030 124.550 120.570 -0.084 0.000 2.439 134 I HA 0.587 4.757 4.170 -0.000 0.000 0.285 134 I C 0.196 176.301 176.117 -0.020 0.000 1.021 134 I CA -0.457 60.831 61.300 -0.020 0.000 1.091 134 I CB 1.801 39.784 38.000 -0.028 0.000 1.242 134 I HN 0.979 nan 8.210 nan 0.000 0.439 135 G N 5.397 114.228 108.800 0.051 0.000 2.315 135 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.296 135 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.296 135 G C -0.206 174.754 174.900 0.101 0.000 1.289 135 G CA -0.311 44.813 45.100 0.040 0.000 0.996 135 G HN 0.767 nan 8.290 nan 0.000 0.487 136 I N -1.350 119.241 120.570 0.036 0.000 3.976 136 I HA 0.346 4.516 4.170 -0.000 0.000 0.337 136 I C 0.872 177.118 176.117 0.215 0.000 1.359 136 I CA -0.166 61.161 61.300 0.045 0.000 1.098 136 I CB 0.432 38.319 38.000 -0.189 0.000 1.027 136 I HN 0.555 nan 8.210 nan 0.000 0.394 137 Q N 3.664 123.552 119.800 0.148 0.000 2.392 137 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 137 Q C -2.438 173.541 176.000 -0.035 0.000 1.003 137 Q CA -1.804 54.030 55.803 0.051 0.000 0.888 137 Q CB -0.141 28.650 28.738 0.089 0.000 1.260 137 Q HN 0.175 nan 8.270 nan 0.000 0.435 138 P HA 0.079 nan 4.420 nan 0.000 0.279 138 P C 0.633 177.933 177.300 0.000 0.000 1.318 138 P CA 0.066 63.138 63.100 -0.047 0.000 0.819 138 P CB 0.479 32.093 31.700 -0.142 0.000 0.927 139 G N 3.587 112.446 108.800 0.099 0.000 2.450 139 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 139 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 139 G C 1.190 176.291 174.900 0.336 0.000 1.130 139 G CA 0.987 46.200 45.100 0.189 0.000 0.760 139 G HN 0.703 nan 8.290 nan 0.000 0.557 140 H N 0.229 119.418 119.070 0.199 0.000 2.543 140 H HA 0.102 4.657 4.556 -0.000 0.000 0.286 140 H C 2.087 177.461 175.328 0.077 0.000 1.037 140 H CA 1.064 57.194 56.048 0.137 0.000 1.250 140 H CB -0.378 29.434 29.762 0.083 0.000 1.373 140 H HN 0.517 nan 8.280 nan 0.000 0.580 141 I N -2.255 118.034 120.570 -0.469 0.000 3.860 141 I HA 0.226 4.396 4.170 -0.000 0.000 0.319 141 I C -0.154 175.783 176.117 -0.300 0.000 1.279 141 I CA -0.421 60.640 61.300 -0.400 0.000 1.220 141 I CB -0.212 37.472 38.000 -0.527 0.000 1.027 141 I HN 0.080 nan 8.210 nan 0.000 0.428 142 H N 2.437 121.480 119.070 -0.045 0.000 2.508 142 H HA 0.588 5.143 4.556 -0.000 0.000 0.358 142 H C -0.387 174.980 175.328 0.065 0.000 1.212 142 H CA -0.316 55.749 56.048 0.029 0.000 1.356 142 H CB 0.979 30.776 29.762 0.058 0.000 1.525 142 H HN 0.091 nan 8.280 nan 0.000 0.578 143 K N 1.500 122.014 120.400 0.190 0.000 2.553 143 K HA 0.361 4.681 4.320 -0.000 0.000 0.250 143 K C -3.196 173.489 176.600 0.141 0.000 0.953 143 K CA -2.001 54.367 56.287 0.135 0.000 0.800 143 K CB 1.613 34.166 32.500 0.088 0.000 1.243 143 K HN 0.253 nan 8.250 nan 0.000 0.435 144 P HA 0.121 nan 4.420 nan 0.000 0.261 144 P C -0.508 176.852 177.300 0.100 0.000 1.183 144 P CA 0.228 63.393 63.100 0.108 0.000 0.761 144 P CB 1.098 32.847 31.700 0.082 0.000 0.785 145 G N 2.685 111.546 108.800 0.102 0.000 2.664 145 G HA2 0.340 4.299 3.960 -0.000 0.000 0.303 145 G HA3 0.340 4.299 3.960 -0.000 0.000 0.303 145 G C -0.436 174.511 174.900 0.077 0.000 1.243 145 G CA -0.692 44.468 45.100 0.100 0.000 0.826 145 G HN 0.400 nan 8.290 nan 0.000 0.498 146 K N -0.949 119.491 120.400 0.068 0.000 2.358 146 K HA 0.490 4.810 4.320 -0.000 0.000 0.200 146 K C -0.197 176.372 176.600 -0.053 0.000 1.030 146 K CA -0.010 56.286 56.287 0.015 0.000 1.097 146 K CB 1.062 33.568 32.500 0.011 0.000 0.862 146 K HN 0.160 nan 8.250 nan 0.000 0.534 147 V N 1.875 121.762 119.914 -0.045 0.000 2.394 147 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 147 V C 0.349 176.320 176.094 -0.205 0.000 1.031 147 V CA -0.871 61.346 62.300 -0.137 0.000 0.881 147 V CB 1.378 33.151 31.823 -0.084 0.000 0.982 147 V HN 0.343 nan 8.190 nan 0.000 0.451 148 G N 5.012 113.514 108.800 -0.496 0.000 2.348 148 G HA2 0.719 4.679 3.960 -0.000 0.000 0.312 148 G HA3 0.719 4.679 3.960 -0.000 0.000 0.312 148 G C -0.745 173.773 174.900 -0.636 0.000 1.126 148 G CA -0.473 44.051 45.100 -0.960 0.000 0.865 148 G HN 0.627 nan 8.290 nan 0.000 0.474 149 I N 1.472 121.976 120.570 -0.110 0.000 2.509 149 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 149 I C -0.577 175.741 176.117 0.335 0.000 1.020 149 I CA -1.144 60.221 61.300 0.108 0.000 1.088 149 I CB 2.295 40.368 38.000 0.123 0.000 1.267 149 I HN 0.170 nan 8.210 nan 0.000 0.430 150 V N 2.715 122.832 119.914 0.339 0.000 2.656 150 V HA 0.743 4.863 4.120 -0.000 0.000 0.307 150 V C -0.326 175.945 176.094 0.296 0.000 1.051 150 V CA -0.519 61.972 62.300 0.319 0.000 0.893 150 V CB 1.568 33.634 31.823 0.405 0.000 0.999 150 V HN 0.821 nan 8.190 nan 0.000 0.426 151 S N 2.395 118.189 115.700 0.157 0.000 2.550 151 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 151 S C 0.173 174.767 174.600 -0.009 0.000 1.145 151 S CA -0.736 57.556 58.200 0.153 0.000 0.852 151 S CB 2.335 65.603 63.200 0.115 0.000 1.119 151 S HN 0.757 nan 8.310 nan 0.000 0.465 152 R N 0.880 121.395 120.500 0.025 0.000 2.300 152 R HA 0.230 4.570 4.340 -0.000 0.000 0.199 152 R C 0.249 176.527 176.300 -0.036 0.000 0.920 152 R CA 0.183 56.249 56.100 -0.057 0.000 1.046 152 R CB 0.475 30.776 30.300 0.001 0.000 0.984 152 R HN 0.434 nan 8.270 nan 0.000 0.493 153 S N -1.180 114.511 115.700 -0.017 0.000 2.500 153 S HA 0.442 4.912 4.470 -0.000 0.000 0.301 153 S C 0.886 175.412 174.600 -0.124 0.000 1.092 153 S CA -0.745 57.423 58.200 -0.053 0.000 1.030 153 S CB 1.840 65.025 63.200 -0.026 0.000 1.031 153 S HN 0.204 nan 8.310 nan 0.000 0.483 154 G N 2.123 110.809 108.800 -0.190 0.000 2.496 154 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 154 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 154 G C 1.449 175.849 174.900 -0.833 0.000 1.234 154 G CA 1.318 46.180 45.100 -0.397 0.000 0.807 154 G HN 0.914 nan 8.290 nan 0.000 0.543 155 T N 0.543 114.732 114.554 -0.609 0.000 2.737 155 T HA -0.072 4.277 4.350 -0.000 0.000 0.269 155 T C 2.421 176.949 174.700 -0.286 0.000 1.040 155 T CA 1.205 62.996 62.100 -0.515 0.000 1.142 155 T CB -0.392 68.383 68.868 -0.155 0.000 0.861 155 T HN 0.122 nan 8.240 nan 0.000 0.456 156 L N 0.793 121.919 121.223 -0.161 0.000 2.191 156 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 156 L C 3.042 179.900 176.870 -0.019 0.000 1.103 156 L CA 1.360 56.179 54.840 -0.035 0.000 0.769 156 L CB -0.940 41.149 42.059 0.050 0.000 0.908 156 L HN 0.362 nan 8.230 nan 0.000 0.438 157 T N -1.345 113.159 114.554 -0.083 0.000 2.821 157 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 157 T C 1.689 176.497 174.700 0.180 0.000 1.046 157 T CA 1.066 63.195 62.100 0.049 0.000 1.139 157 T CB -0.207 68.704 68.868 0.072 0.000 0.871 157 T HN 0.199 nan 8.240 nan 0.000 0.454 158 Y N 2.000 122.315 120.300 0.026 0.000 2.224 158 Y HA -0.018 4.532 4.550 -0.000 0.000 0.289 158 Y C 2.511 178.387 175.900 -0.040 0.000 1.146 158 Y CA -0.121 57.965 58.100 -0.023 0.000 1.182 158 Y CB -0.874 37.581 38.460 -0.008 0.000 0.983 158 Y HN 0.270 nan 8.280 nan 0.000 0.524 159 E N -0.022 120.257 120.200 0.132 0.000 2.051 159 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 159 E C 2.454 179.072 176.600 0.029 0.000 0.991 159 E CA 1.232 57.664 56.400 0.054 0.000 0.799 159 E CB -0.413 29.292 29.700 0.009 0.000 0.748 159 E HN 0.401 nan 8.360 nan 0.000 0.449 160 A N 1.051 123.893 122.820 0.037 0.000 1.969 160 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 160 A C 2.583 180.186 177.584 0.032 0.000 1.169 160 A CA 1.040 53.093 52.037 0.026 0.000 0.635 160 A CB -0.493 18.535 19.000 0.047 0.000 0.810 160 A HN 0.105 nan 8.150 nan 0.000 0.445 161 V N 0.316 120.254 119.914 0.040 0.000 2.270 161 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 161 V C 2.537 178.599 176.094 -0.052 0.000 1.043 161 V CA 2.294 64.579 62.300 -0.024 0.000 1.014 161 V CB -0.607 31.118 31.823 -0.163 0.000 0.645 161 V HN 0.666 nan 8.190 nan 0.000 0.447 162 K N -0.222 120.150 120.400 -0.047 0.000 2.020 162 K HA -0.313 4.006 4.320 -0.000 0.000 0.212 162 K C 2.263 178.873 176.600 0.018 0.000 1.050 162 K CA 2.317 58.585 56.287 -0.032 0.000 0.929 162 K CB -0.198 32.298 32.500 -0.007 0.000 0.714 162 K HN 0.504 nan 8.250 nan 0.000 0.443 163 Q N -0.443 119.374 119.800 0.028 0.000 2.096 163 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 163 Q C 2.014 178.057 176.000 0.072 0.000 0.982 163 Q CA 2.555 58.389 55.803 0.052 0.000 0.850 163 Q CB -0.162 28.555 28.738 -0.035 0.000 0.901 163 Q HN 0.595 nan 8.270 nan 0.000 0.422 164 T N -3.125 111.467 114.554 0.064 0.000 3.035 164 T HA -0.041 4.308 4.350 -0.000 0.000 0.268 164 T C 1.752 176.523 174.700 0.119 0.000 1.109 164 T CA 1.366 63.557 62.100 0.151 0.000 1.119 164 T CB -0.181 68.787 68.868 0.166 0.000 0.900 164 T HN 0.089 nan 8.240 nan 0.000 0.503 165 T N 1.888 116.481 114.554 0.066 0.000 2.937 165 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 165 T C 1.340 176.053 174.700 0.020 0.000 1.051 165 T CA 0.920 63.043 62.100 0.039 0.000 1.141 165 T CB -0.319 68.552 68.868 0.005 0.000 0.879 165 T HN 0.365 nan 8.240 nan 0.000 0.459 166 D N 0.188 120.619 120.400 0.052 0.000 2.363 166 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 166 D C 0.413 176.701 176.300 -0.021 0.000 1.020 166 D CA 0.601 54.620 54.000 0.031 0.000 0.892 166 D CB 0.007 40.850 40.800 0.071 0.000 0.900 166 D HN 0.433 nan 8.370 nan 0.000 0.531 167 Y N -0.606 119.513 120.300 -0.301 0.000 2.481 167 Y HA 0.302 4.851 4.550 -0.000 0.000 0.247 167 Y C 1.808 177.276 175.900 -0.719 0.000 1.151 167 Y CA -0.104 57.642 58.100 -0.590 0.000 1.238 167 Y CB 0.794 38.702 38.460 -0.921 0.000 1.179 167 Y HN 0.003 nan 8.280 nan 0.000 0.524 168 G N -0.287 108.369 108.800 -0.239 0.000 2.168 168 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 168 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 168 G C 0.863 175.758 174.900 -0.008 0.000 0.977 168 G CA 0.767 45.792 45.100 -0.124 0.000 0.659 168 G HN 0.306 nan 8.290 nan 0.000 0.533 169 F N 1.129 121.134 119.950 0.091 0.000 2.186 169 F HA 0.351 4.878 4.527 -0.000 0.000 0.299 169 F C 2.234 178.059 175.800 0.042 0.000 1.090 169 F CA 1.460 59.495 58.000 0.058 0.000 1.307 169 F CB -0.924 38.100 39.000 0.040 0.000 1.019 169 F HN 1.094 nan 8.300 nan 0.000 0.489 170 G N 0.128 109.069 108.800 0.235 0.000 2.855 170 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.352 170 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.352 170 G C -0.888 174.100 174.900 0.147 0.000 1.415 170 G CA -0.778 44.417 45.100 0.159 0.000 0.871 170 G HN 0.335 nan 8.290 nan 0.000 0.543 171 Q N -0.583 119.297 119.800 0.134 0.000 2.353 171 Q HA 0.666 5.006 4.340 -0.000 0.000 0.268 171 Q C 1.141 177.204 176.000 0.105 0.000 1.045 171 Q CA -0.138 55.735 55.803 0.116 0.000 0.811 171 Q CB 1.979 30.822 28.738 0.175 0.000 1.305 171 Q HN 0.964 nan 8.270 nan 0.000 0.447 172 S N 0.663 116.404 115.700 0.067 0.000 2.325 172 S HA 0.104 4.574 4.470 -0.000 0.000 0.214 172 S C 0.496 175.183 174.600 0.146 0.000 1.031 172 S CA 0.672 58.929 58.200 0.095 0.000 0.972 172 S CB 0.139 63.387 63.200 0.080 0.000 0.908 172 S HN 0.542 nan 8.310 nan 0.000 0.453 173 T N 0.404 115.082 114.554 0.207 0.000 2.923 173 T HA 0.557 4.907 4.350 -0.000 0.000 0.311 173 T C -1.455 173.422 174.700 0.295 0.000 1.183 173 T CA -0.636 61.609 62.100 0.242 0.000 1.020 173 T CB 1.617 70.656 68.868 0.284 0.000 1.165 173 T HN 0.439 nan 8.240 nan 0.000 0.482 174 C N 2.750 122.172 119.300 0.203 0.000 2.345 174 C HA 0.748 5.208 4.460 -0.000 0.000 0.323 174 C C -0.008 175.079 174.990 0.161 0.000 1.276 174 C CA -0.731 58.418 59.018 0.219 0.000 1.543 174 C CB 0.278 28.147 27.740 0.215 0.000 2.211 174 C HN 0.706 nan 8.230 nan 0.000 0.493 175 V N 3.150 123.172 119.914 0.179 0.000 2.350 175 V HA 0.609 4.729 4.120 -0.000 0.000 0.285 175 V C 0.651 176.770 176.094 0.040 0.000 1.014 175 V CA -0.084 62.255 62.300 0.066 0.000 0.831 175 V CB 1.441 33.263 31.823 -0.003 0.000 1.000 175 V HN 1.067 nan 8.190 nan 0.000 0.433 176 G N 4.274 113.080 108.800 0.010 0.000 2.475 176 G HA2 0.462 4.422 3.960 -0.000 0.000 0.322 176 G HA3 0.462 4.422 3.960 -0.000 0.000 0.322 176 G C 0.750 175.601 174.900 -0.082 0.000 1.044 176 G CA -0.443 44.646 45.100 -0.018 0.000 1.047 176 G HN 0.944 nan 8.290 nan 0.000 0.436 177 I N 1.182 121.665 120.570 -0.144 0.000 3.444 177 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 177 I C 1.032 177.044 176.117 -0.175 0.000 1.302 177 I CA 0.346 61.526 61.300 -0.200 0.000 1.368 177 I CB -0.538 37.257 38.000 -0.341 0.000 1.048 177 I HN 0.640 nan 8.210 nan 0.000 0.487 178 G N 0.770 109.488 108.800 -0.136 0.000 2.730 178 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 178 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 178 G C 0.211 175.050 174.900 -0.101 0.000 1.343 178 G CA -0.499 44.536 45.100 -0.107 0.000 0.826 178 G HN 0.560 nan 8.290 nan 0.000 0.582 179 G N -0.231 108.525 108.800 -0.072 0.000 3.523 179 G HA2 0.457 4.417 3.960 -0.000 0.000 0.270 179 G HA3 0.457 4.417 3.960 -0.000 0.000 0.270 179 G C 0.029 174.898 174.900 -0.052 0.000 1.134 179 G CA 0.594 45.660 45.100 -0.057 0.000 0.825 179 G HN 0.660 nan 8.290 nan 0.000 0.534 180 D N 0.405 120.768 120.400 -0.062 0.000 2.294 180 D HA 0.259 4.899 4.640 -0.000 0.000 0.250 180 D C -0.983 175.286 176.300 -0.053 0.000 1.058 180 D CA -1.952 52.016 54.000 -0.053 0.000 0.950 180 D CB 2.261 43.028 40.800 -0.055 0.000 1.158 180 D HN -0.070 nan 8.370 nan 0.000 0.453 181 P HA -0.014 nan 4.420 nan 0.000 0.217 181 P C 0.315 177.589 177.300 -0.043 0.000 1.151 181 P CA 0.943 64.021 63.100 -0.037 0.000 0.828 181 P CB 0.746 32.428 31.700 -0.029 0.000 0.788 182 I N 2.282 122.824 120.570 -0.048 0.000 2.460 182 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 182 I C -2.304 173.773 176.117 -0.065 0.000 1.057 182 I CA -2.506 58.763 61.300 -0.052 0.000 1.179 182 I CB 1.783 39.758 38.000 -0.043 0.000 1.329 182 I HN -0.112 nan 8.210 nan 0.000 0.478 183 P HA 0.165 nan 4.420 nan 0.000 0.276 183 P C 0.780 178.022 177.300 -0.098 0.000 1.261 183 P CA -0.205 62.834 63.100 -0.102 0.000 0.800 183 P CB 1.528 33.144 31.700 -0.141 0.000 1.066 184 G N 0.289 109.028 108.800 -0.102 0.000 2.408 184 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.215 184 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.215 184 G C 0.289 175.124 174.900 -0.107 0.000 1.156 184 G CA 0.421 45.465 45.100 -0.094 0.000 0.793 184 G HN 0.542 nan 8.290 nan 0.000 0.535 185 S N -0.328 115.292 115.700 -0.133 0.000 2.548 185 S HA 0.588 5.057 4.470 -0.000 0.000 0.286 185 S C -0.795 173.688 174.600 -0.195 0.000 1.098 185 S CA -0.775 57.334 58.200 -0.152 0.000 0.930 185 S CB 2.362 65.468 63.200 -0.157 0.000 1.070 185 S HN 0.220 nan 8.310 nan 0.000 0.480 186 N N -0.329 118.257 118.700 -0.190 0.000 2.890 186 N HA 0.524 5.264 4.740 -0.000 0.000 0.317 186 N C 0.475 175.858 175.510 -0.211 0.000 1.355 186 N CA -0.920 51.991 53.050 -0.232 0.000 0.803 186 N CB 0.471 38.878 38.487 -0.133 0.000 1.465 186 N HN 0.391 nan 8.380 nan 0.000 0.591 187 F N 0.983 120.880 119.950 -0.088 0.000 2.069 187 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 187 F C 2.324 178.043 175.800 -0.135 0.000 1.113 187 F CA 1.056 59.012 58.000 -0.074 0.000 1.214 187 F CB -0.451 38.524 39.000 -0.041 0.000 0.978 187 F HN 0.414 nan 8.300 nan 0.000 0.474 188 I N -0.067 120.491 120.570 -0.020 0.000 2.151 188 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 188 I C 2.157 178.047 176.117 -0.377 0.000 1.080 188 I CA 1.531 62.609 61.300 -0.370 0.000 1.339 188 I CB -0.506 37.224 38.000 -0.451 0.000 1.039 188 I HN 0.148 nan 8.210 nan 0.000 0.409 189 D N 0.803 121.061 120.400 -0.238 0.000 2.092 189 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 189 D C 2.202 178.386 176.300 -0.194 0.000 0.994 189 D CA 1.470 55.347 54.000 -0.206 0.000 0.828 189 D CB -0.134 40.564 40.800 -0.170 0.000 0.963 189 D HN 0.252 nan 8.370 nan 0.000 0.450 190 I N 0.932 121.391 120.570 -0.185 0.000 2.286 190 I HA -0.147 4.022 4.170 -0.000 0.000 0.245 190 I C 2.716 178.699 176.117 -0.223 0.000 1.104 190 I CA 0.541 61.681 61.300 -0.267 0.000 1.397 190 I CB -1.112 36.746 38.000 -0.237 0.000 1.072 190 I HN 0.035 nan 8.210 nan 0.000 0.417 191 L N 0.710 121.936 121.223 0.006 0.000 2.013 191 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 191 L C 2.643 179.627 176.870 0.190 0.000 1.073 191 L CA 2.014 56.975 54.840 0.201 0.000 0.753 191 L CB -0.610 41.589 42.059 0.232 0.000 0.890 191 L HN 0.317 nan 8.230 nan 0.000 0.432 192 E N 0.270 120.522 120.200 0.087 0.000 2.130 192 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 192 E C 2.202 178.843 176.600 0.069 0.000 0.998 192 E CA 1.606 58.098 56.400 0.153 0.000 0.806 192 E CB -0.152 29.580 29.700 0.052 0.000 0.738 192 E HN 0.433 nan 8.360 nan 0.000 0.459 193 M N -0.620 118.946 119.600 -0.057 0.000 2.296 193 M HA -0.038 4.441 4.480 -0.000 0.000 0.265 193 M C 1.407 177.700 176.300 -0.012 0.000 1.064 193 M CA 0.876 56.115 55.300 -0.102 0.000 1.109 193 M CB -0.037 32.407 32.600 -0.260 0.000 1.396 193 M HN 0.137 nan 8.290 nan 0.000 0.430 194 F N 0.509 120.490 119.950 0.053 0.000 2.234 194 F HA -0.091 4.436 4.527 -0.000 0.000 0.296 194 F C 2.482 178.315 175.800 0.054 0.000 1.089 194 F CA 1.195 59.226 58.000 0.052 0.000 1.343 194 F CB -0.785 38.250 39.000 0.058 0.000 1.040 194 F HN 0.121 nan 8.300 nan 0.000 0.498 195 E N 1.004 121.366 120.200 0.270 0.000 2.077 195 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 195 E C 1.650 178.326 176.600 0.128 0.000 0.989 195 E CA 1.569 58.074 56.400 0.176 0.000 0.800 195 E CB -0.226 29.579 29.700 0.175 0.000 0.746 195 E HN 0.235 nan 8.360 nan 0.000 0.452 196 K N 0.155 120.625 120.400 0.116 0.000 2.487 196 K HA 0.001 4.321 4.320 -0.000 0.000 0.192 196 K C -0.227 176.420 176.600 0.080 0.000 1.027 196 K CA 0.469 56.804 56.287 0.079 0.000 1.054 196 K CB 0.084 32.618 32.500 0.056 0.000 0.824 196 K HN 0.079 nan 8.250 nan 0.000 0.510 197 D N 1.212 121.681 120.400 0.115 0.000 2.373 197 D HA 0.072 4.712 4.640 -0.000 0.000 0.227 197 D C -1.459 174.897 176.300 0.094 0.000 1.091 197 D CA -2.614 51.454 54.000 0.113 0.000 0.840 197 D CB 1.356 42.258 40.800 0.171 0.000 1.060 197 D HN -0.165 nan 8.370 nan 0.000 0.502 198 P HA -0.277 nan 4.420 nan 0.000 0.216 198 P C 1.307 178.637 177.300 0.050 0.000 1.157 198 P CA 1.233 64.363 63.100 0.050 0.000 0.880 198 P CB 0.257 31.982 31.700 0.041 0.000 0.791 199 Q N -0.096 119.740 119.800 0.059 0.000 2.297 199 Q HA -0.075 4.265 4.340 -0.000 0.000 0.208 199 Q C 0.022 176.049 176.000 0.045 0.000 0.981 199 Q CA 0.957 56.793 55.803 0.055 0.000 0.876 199 Q CB -0.396 28.381 28.738 0.066 0.000 0.921 199 Q HN 0.154 nan 8.270 nan 0.000 0.446 200 T N 1.075 115.661 114.554 0.054 0.000 2.729 200 T HA 0.119 4.469 4.350 -0.000 0.000 0.296 200 T C -0.055 174.629 174.700 -0.026 0.000 0.928 200 T CA -0.246 61.853 62.100 -0.002 0.000 1.045 200 T CB 1.254 70.130 68.868 0.013 0.000 0.902 200 T HN 0.262 nan 8.240 nan 0.000 0.500 201 E N 1.580 121.742 120.200 -0.063 0.000 2.364 201 E HA 0.356 4.706 4.350 -0.000 0.000 0.196 201 E C 0.636 177.173 176.600 -0.105 0.000 0.990 201 E CA -0.118 56.242 56.400 -0.067 0.000 0.886 201 E CB 0.555 30.217 29.700 -0.064 0.000 0.866 201 E HN 0.678 nan 8.360 nan 0.000 0.493 202 A N 0.717 123.443 122.820 -0.157 0.000 2.587 202 A HA 0.685 5.005 4.320 -0.000 0.000 0.293 202 A C -1.403 176.046 177.584 -0.226 0.000 1.087 202 A CA -0.659 51.274 52.037 -0.175 0.000 0.692 202 A CB 1.222 20.089 19.000 -0.223 0.000 1.291 202 A HN 0.061 nan 8.150 nan 0.000 0.407 203 I N 0.773 121.233 120.570 -0.183 0.000 2.465 203 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 203 I C -0.935 175.112 176.117 -0.115 0.000 1.014 203 I CA -1.018 60.155 61.300 -0.213 0.000 1.093 203 I CB 2.173 40.105 38.000 -0.114 0.000 1.267 203 I HN 0.297 nan 8.210 nan 0.000 0.431 204 V N 6.618 126.471 119.914 -0.101 0.000 2.347 204 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 204 V C -0.107 176.022 176.094 0.058 0.000 1.021 204 V CA -0.470 61.821 62.300 -0.016 0.000 0.847 204 V CB 1.544 33.366 31.823 -0.002 0.000 0.990 204 V HN 0.703 nan 8.190 nan 0.000 0.444 205 M N 7.205 126.838 119.600 0.055 0.000 2.114 205 M HA 0.610 5.090 4.480 -0.000 0.000 0.332 205 M C -1.520 174.801 176.300 0.035 0.000 1.014 205 M CA -0.268 55.075 55.300 0.071 0.000 0.956 205 M CB 0.866 33.425 32.600 -0.068 0.000 1.551 205 M HN 0.520 nan 8.290 nan 0.000 0.427 206 I N 4.896 125.563 120.570 0.161 0.000 2.362 206 I HA 0.613 4.783 4.170 -0.000 0.000 0.289 206 I C 0.363 176.587 176.117 0.178 0.000 0.994 206 I CA -0.576 60.805 61.300 0.135 0.000 1.158 206 I CB 1.703 39.815 38.000 0.186 0.000 1.315 206 I HN 0.861 nan 8.210 nan 0.000 0.451 207 G N 4.967 113.747 108.800 -0.033 0.000 3.211 207 G HA2 0.844 4.803 3.960 -0.000 0.000 0.262 207 G HA3 0.844 4.803 3.960 -0.000 0.000 0.262 207 G C -1.131 173.703 174.900 -0.110 0.000 1.352 207 G CA -0.284 44.824 45.100 0.014 0.000 1.004 207 G HN 0.649 nan 8.290 nan 0.000 0.559 208 E N -1.983 118.161 120.200 -0.093 0.000 2.377 208 E HA 0.360 4.709 4.350 -0.000 0.000 0.266 208 E C -0.504 176.038 176.600 -0.096 0.000 1.111 208 E CA -0.950 55.378 56.400 -0.119 0.000 0.889 208 E CB 0.846 30.515 29.700 -0.052 0.000 1.644 208 E HN 0.727 nan 8.360 nan 0.000 0.464 209 I N -1.102 119.425 120.570 -0.073 0.000 2.938 209 I HA 0.587 4.757 4.170 -0.000 0.000 0.285 209 I C 0.649 176.749 176.117 -0.029 0.000 1.182 209 I CA 0.540 61.810 61.300 -0.051 0.000 1.388 209 I CB 0.103 38.083 38.000 -0.034 0.000 1.390 209 I HN 0.842 nan 8.210 nan 0.000 0.600 210 G N 1.988 110.775 108.800 -0.023 0.000 2.785 210 G HA2 0.437 4.397 3.960 -0.000 0.000 0.686 210 G HA3 0.437 4.397 3.960 -0.000 0.000 0.686 210 G C 0.023 174.920 174.900 -0.005 0.000 1.155 210 G CA -0.365 44.727 45.100 -0.013 0.000 0.760 210 G HN 2.438 nan 8.290 nan 0.000 0.624 211 G N 0.414 109.212 108.800 -0.004 0.000 2.562 211 G HA2 0.333 4.293 3.960 -0.000 0.000 0.250 211 G HA3 0.333 4.293 3.960 -0.000 0.000 0.250 211 G C 0.849 175.752 174.900 0.004 0.000 1.269 211 G CA 1.379 46.481 45.100 0.002 0.000 0.919 211 G HN 2.706 nan 8.290 nan 0.000 0.574 212 S N -2.498 113.211 115.700 0.016 0.000 3.041 212 S HA 0.612 5.082 4.470 -0.000 0.000 0.244 212 S C 1.411 176.030 174.600 0.032 0.000 0.837 212 S CA 1.097 59.304 58.200 0.012 0.000 1.206 212 S CB 0.286 63.490 63.200 0.007 0.000 1.218 212 S HN 2.222 nan 8.310 nan 0.000 0.591 213 A N 2.029 124.893 122.820 0.073 0.000 1.969 213 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 213 A C 1.941 179.604 177.584 0.131 0.000 1.169 213 A CA 1.698 53.824 52.037 0.149 0.000 0.635 213 A CB -0.496 18.654 19.000 0.250 0.000 0.810 213 A HN 0.498 nan 8.150 nan 0.000 0.445 214 E N 0.005 120.213 120.200 0.013 0.000 2.072 214 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 214 E C 1.916 178.441 176.600 -0.125 0.000 0.982 214 E CA 1.383 57.657 56.400 -0.210 0.000 0.803 214 E CB -0.199 29.326 29.700 -0.292 0.000 0.755 214 E HN 0.687 nan 8.360 nan 0.000 0.453 215 E N 0.772 120.936 120.200 -0.060 0.000 2.110 215 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 215 E C 1.779 178.380 176.600 0.002 0.000 0.988 215 E CA 1.208 57.589 56.400 -0.031 0.000 0.804 215 E CB -0.020 29.670 29.700 -0.016 0.000 0.745 215 E HN 0.317 nan 8.360 nan 0.000 0.458 216 E N 0.166 120.379 120.200 0.021 0.000 2.152 216 E HA -0.075 4.274 4.350 -0.000 0.000 0.192 216 E C 2.018 178.666 176.600 0.080 0.000 0.983 216 E CA 0.755 57.185 56.400 0.050 0.000 0.818 216 E CB -0.081 29.647 29.700 0.047 0.000 0.758 216 E HN 0.263 nan 8.360 nan 0.000 0.467 217 A N 1.574 124.426 122.820 0.053 0.000 1.933 217 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 217 A C 2.345 179.990 177.584 0.102 0.000 1.175 217 A CA 1.515 53.598 52.037 0.077 0.000 0.628 217 A CB -0.537 18.453 19.000 -0.016 0.000 0.814 217 A HN 0.285 nan 8.150 nan 0.000 0.444 218 A N 0.168 123.004 122.820 0.026 0.000 1.835 218 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 218 A C 2.572 180.194 177.584 0.063 0.000 1.199 218 A CA 2.383 54.433 52.037 0.021 0.000 0.615 218 A CB -1.376 17.616 19.000 -0.013 0.000 0.838 218 A HN 1.200 nan 8.150 nan 0.000 0.444 219 A N -1.505 121.354 122.820 0.066 0.000 1.940 219 A HA -0.264 4.055 4.320 -0.000 0.000 0.221 219 A C 2.188 179.842 177.584 0.116 0.000 1.190 219 A CA 2.175 54.255 52.037 0.072 0.000 0.647 219 A CB -1.022 18.023 19.000 0.075 0.000 0.821 219 A HN 0.865 nan 8.150 nan 0.000 0.457 220 Y N 0.106 120.439 120.300 0.055 0.000 2.145 220 Y HA -0.161 4.389 4.550 -0.001 0.000 0.286 220 Y C 2.078 178.041 175.900 0.104 0.000 1.145 220 Y CA 1.770 59.937 58.100 0.112 0.000 1.148 220 Y CB -0.264 38.257 38.460 0.101 0.000 0.981 220 Y HN 0.277 nan 8.280 nan 0.000 0.507 221 I N 0.508 121.194 120.570 0.193 0.000 2.163 221 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 221 I C 2.644 178.733 176.117 -0.047 0.000 1.085 221 I CA 1.886 63.231 61.300 0.076 0.000 1.347 221 I CB -0.503 37.553 38.000 0.094 0.000 1.044 221 I HN 0.199 nan 8.210 nan 0.000 0.408 222 K N 0.904 121.280 120.400 -0.039 0.000 2.020 222 K HA -0.312 4.008 4.320 -0.000 0.000 0.212 222 K C 2.101 178.612 176.600 -0.149 0.000 1.050 222 K CA 2.397 58.641 56.287 -0.071 0.000 0.929 222 K CB -0.141 32.328 32.500 -0.050 0.000 0.714 222 K HN 0.317 nan 8.250 nan 0.000 0.443 223 E N -1.063 119.004 120.200 -0.221 0.000 2.107 223 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 223 E C 1.158 177.321 176.600 -0.727 0.000 0.982 223 E CA 1.098 57.232 56.400 -0.443 0.000 0.809 223 E CB 0.228 29.652 29.700 -0.460 0.000 0.756 223 E HN 0.460 nan 8.360 nan 0.000 0.459 224 H N -1.361 117.462 119.070 -0.411 0.000 3.233 224 H HA 0.256 4.811 4.556 -0.000 0.000 0.263 224 H C -0.624 174.541 175.328 -0.273 0.000 1.168 224 H CA -0.054 55.742 56.048 -0.420 0.000 1.159 224 H CB 1.211 30.542 29.762 -0.719 0.000 1.593 224 H HN -0.037 nan 8.280 nan 0.000 0.580 225 V N 2.637 122.487 119.914 -0.106 0.000 2.398 225 V HA 0.104 4.224 4.120 -0.000 0.000 0.286 225 V C 1.423 177.514 176.094 -0.005 0.000 1.026 225 V CA 0.121 62.428 62.300 0.012 0.000 0.868 225 V CB 1.797 33.672 31.823 0.087 0.000 0.982 225 V HN 0.426 nan 8.190 nan 0.000 0.443 226 T N 1.387 115.947 114.554 0.011 0.000 3.023 226 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 226 T C 0.714 175.414 174.700 -0.000 0.000 1.050 226 T CA -0.074 62.024 62.100 -0.004 0.000 1.088 226 T CB 0.119 68.986 68.868 -0.002 0.000 0.946 226 T HN 0.496 nan 8.240 nan 0.000 0.480 227 K N 3.014 123.422 120.400 0.013 0.000 2.276 227 K HA 0.285 4.605 4.320 -0.000 0.000 0.259 227 K C -2.479 174.112 176.600 -0.015 0.000 1.001 227 K CA -1.582 54.702 56.287 -0.004 0.000 0.927 227 K CB -0.082 32.418 32.500 0.001 0.000 0.969 227 K HN 0.270 nan 8.250 nan 0.000 0.490 228 P HA 0.078 nan 4.420 nan 0.000 0.275 228 P C -0.791 176.480 177.300 -0.047 0.000 1.227 228 P CA -0.259 62.816 63.100 -0.043 0.000 0.781 228 P CB 0.813 32.476 31.700 -0.062 0.000 0.906 229 V N 4.130 124.027 119.914 -0.029 0.000 2.407 229 V HA 0.200 4.320 4.120 -0.000 0.000 0.291 229 V C 0.354 176.436 176.094 -0.021 0.000 1.018 229 V CA -0.785 61.501 62.300 -0.024 0.000 0.842 229 V CB 2.024 33.850 31.823 0.004 0.000 0.996 229 V HN 0.286 nan 8.190 nan 0.000 0.426 230 V N 4.118 124.015 119.914 -0.028 0.000 2.439 230 V HA 0.810 4.929 4.120 -0.000 0.000 0.282 230 V C 0.758 176.864 176.094 0.020 0.000 1.039 230 V CA 0.055 62.353 62.300 -0.003 0.000 0.913 230 V CB 1.676 33.487 31.823 -0.019 0.000 0.983 230 V HN 0.970 nan 8.190 nan 0.000 0.460 231 G N 3.192 112.022 108.800 0.050 0.000 2.481 231 G HA2 0.640 4.600 3.960 -0.000 0.000 0.315 231 G HA3 0.640 4.600 3.960 -0.000 0.000 0.315 231 G C -2.077 172.909 174.900 0.143 0.000 1.231 231 G CA -0.486 44.636 45.100 0.038 0.000 0.968 231 G HN 0.574 nan 8.290 nan 0.000 0.482 232 Y N 1.100 121.358 120.300 -0.071 0.000 2.441 232 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 232 Y C -1.711 174.026 175.900 -0.272 0.000 1.061 232 Y CA -1.293 56.770 58.100 -0.061 0.000 1.032 232 Y CB 1.687 40.169 38.460 0.036 0.000 1.266 232 Y HN 0.439 nan 8.280 nan 0.000 0.441 233 I N 5.342 124.997 120.570 -1.525 0.000 2.433 233 I HA 0.756 4.926 4.170 -0.000 0.000 0.292 233 I C -0.308 175.103 176.117 -1.176 0.000 1.001 233 I CA -0.498 60.059 61.300 -1.239 0.000 1.119 233 I CB 1.773 39.002 38.000 -1.284 0.000 1.289 233 I HN 0.761 nan 8.210 nan 0.000 0.438 234 A N 3.858 126.303 122.820 -0.625 0.000 2.306 234 A HA 0.778 5.098 4.320 -0.000 0.000 0.330 234 A C 0.722 178.235 177.584 -0.118 0.000 1.146 234 A CA 0.264 52.160 52.037 -0.234 0.000 0.827 234 A CB 0.773 19.777 19.000 0.007 0.000 1.178 234 A HN 1.331 nan 8.150 nan 0.000 0.490 235 G N 0.052 108.844 108.800 -0.014 0.000 2.159 235 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.170 235 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.170 235 G C 0.669 175.583 174.900 0.023 0.000 1.007 235 G CA 0.251 45.350 45.100 -0.002 0.000 0.672 235 G HN 1.082 nan 8.290 nan 0.000 0.507 236 V N 1.395 121.347 119.914 0.064 0.000 2.392 236 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 236 V C 2.729 178.857 176.094 0.057 0.000 1.059 236 V CA 3.016 65.369 62.300 0.089 0.000 1.051 236 V CB -0.598 31.307 31.823 0.136 0.000 0.658 236 V HN 1.009 nan 8.190 nan 0.000 0.455 237 T N -1.890 112.696 114.554 0.054 0.000 3.244 237 T HA 0.549 4.899 4.350 -0.000 0.000 0.254 237 T C 0.271 174.988 174.700 0.029 0.000 1.024 237 T CA 0.352 62.475 62.100 0.039 0.000 0.920 237 T CB -0.137 68.756 68.868 0.042 0.000 1.042 237 T HN 0.406 nan 8.240 nan 0.000 0.572 238 A N 3.293 126.128 122.820 0.025 0.000 2.301 238 A HA 0.683 5.003 4.320 -0.000 0.000 0.298 238 A C -1.700 175.891 177.584 0.012 0.000 1.185 238 A CA -1.690 50.357 52.037 0.016 0.000 0.830 238 A CB 0.301 19.307 19.000 0.010 0.000 1.112 238 A HN 0.437 nan 8.150 nan 0.000 0.508 239 P HA 0.180 nan 4.420 nan 0.000 0.271 239 P C -0.647 176.656 177.300 0.005 0.000 1.244 239 P CA -0.097 63.008 63.100 0.008 0.000 0.793 239 P CB 0.604 32.308 31.700 0.007 0.000 0.984 240 K N -0.731 119.671 120.400 0.004 0.000 2.098 240 K HA 0.438 4.757 4.320 -0.000 0.000 0.261 240 K C 0.853 177.453 176.600 0.000 0.000 0.987 240 K CA 0.016 56.304 56.287 0.002 0.000 0.916 240 K CB 0.332 32.833 32.500 0.002 0.000 1.039 240 K HN 0.783 nan 8.250 nan 0.000 0.455 241 G N 1.631 110.430 108.800 -0.001 0.000 2.283 241 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 241 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 241 G C -0.224 174.675 174.900 -0.002 0.000 1.029 241 G CA 0.346 45.445 45.100 -0.002 0.000 0.840 241 G HN 0.298 nan 8.290 nan 0.000 0.505 242 K N -0.219 120.180 120.400 -0.002 0.000 2.471 242 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 242 K C 0.245 176.843 176.600 -0.002 0.000 0.938 242 K CA -1.001 55.285 56.287 -0.001 0.000 0.796 242 K CB 1.374 33.875 32.500 0.001 0.000 1.161 242 K HN 0.363 nan 8.250 nan 0.000 0.425 243 R N 4.199 124.697 120.500 -0.004 0.000 2.449 243 R HA 0.109 4.448 4.340 -0.000 0.000 0.296 243 R C -0.163 176.136 176.300 -0.003 0.000 1.047 243 R CA 0.012 56.109 56.100 -0.005 0.000 1.018 243 R CB 0.419 30.715 30.300 -0.007 0.000 0.962 243 R HN 0.349 nan 8.270 nan 0.000 0.428 244 M N 4.760 124.358 119.600 -0.003 0.000 3.266 244 M HA 0.223 4.703 4.480 -0.000 0.000 0.260 244 M C 0.471 176.771 176.300 -0.001 0.000 1.319 244 M CA 0.041 55.341 55.300 0.000 0.000 1.412 244 M CB -0.241 32.360 32.600 0.002 0.000 1.113 244 M HN 0.956 nan 8.290 nan 0.000 0.588 248 G N 0.441 109.226 108.800 -0.025 0.000 2.813 248 G HA2 0.385 4.345 3.960 -0.000 0.000 0.209 248 G HA3 0.385 4.345 3.960 -0.000 0.000 0.209 248 G C 0.774 175.663 174.900 -0.018 0.000 1.150 248 G CA 1.130 46.216 45.100 -0.023 0.000 0.785 248 G HN 1.344 nan 8.290 nan 0.000 0.535 249 A N 0.681 123.491 122.820 -0.016 0.000 3.037 249 A HA 0.631 4.950 4.320 -0.000 0.000 0.272 249 A C -0.347 177.230 177.584 -0.012 0.000 1.723 249 A CA -0.202 51.826 52.037 -0.014 0.000 1.413 249 A CB -0.606 18.386 19.000 -0.012 0.000 1.112 249 A HN 0.480 nan 8.150 nan 0.000 0.606 250 I N 1.195 121.758 120.570 -0.012 0.000 2.649 250 I HA 0.379 4.548 4.170 -0.000 0.000 0.289 250 I C -1.256 174.856 176.117 -0.009 0.000 1.222 250 I CA -1.006 60.288 61.300 -0.009 0.000 1.046 250 I CB 1.551 39.545 38.000 -0.009 0.000 1.272 250 I HN 0.295 nan 8.210 nan 0.000 0.425 251 I N 7.728 128.293 120.570 -0.008 0.000 2.329 251 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 251 I C 0.615 176.729 176.117 -0.006 0.000 1.109 251 I CA 0.032 61.328 61.300 -0.007 0.000 1.297 251 I CB 0.770 38.767 38.000 -0.005 0.000 1.433 251 I HN 0.617 nan 8.210 nan 0.000 0.509 252 A N 4.972 127.788 122.820 -0.006 0.000 2.260 252 A HA 0.596 4.915 4.320 -0.000 0.000 0.308 252 A C 1.085 178.666 177.584 -0.004 0.000 1.254 252 A CA 0.126 52.160 52.037 -0.006 0.000 0.874 252 A CB 0.525 19.521 19.000 -0.007 0.000 1.153 252 A HN 1.059 nan 8.150 nan 0.000 0.527 253 G N 1.457 110.255 108.800 -0.003 0.000 2.198 253 G HA2 0.130 4.089 3.960 -0.000 0.000 0.260 253 G HA3 0.130 4.089 3.960 -0.000 0.000 0.260 253 G C 1.550 176.449 174.900 -0.002 0.000 1.025 253 G CA 1.015 46.113 45.100 -0.002 0.000 0.769 253 G HN 2.735 nan 8.290 nan 0.000 0.507 254 G N -1.821 106.978 108.800 -0.001 0.000 2.168 254 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 254 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 254 G C 0.392 175.291 174.900 -0.001 0.000 0.977 254 G CA 1.523 46.623 45.100 -0.000 0.000 0.659 254 G HN 1.089 nan 8.290 nan 0.000 0.533 255 K N -0.394 120.004 120.400 -0.002 0.000 2.123 255 K HA 0.653 4.973 4.320 -0.000 0.000 0.259 255 K C 0.926 177.522 176.600 -0.007 0.000 0.960 255 K CA 0.317 56.602 56.287 -0.003 0.000 0.872 255 K CB 1.482 33.980 32.500 -0.003 0.000 1.079 255 K HN 1.362 nan 8.250 nan 0.000 0.440 256 G N 1.109 109.904 108.800 -0.010 0.000 2.248 256 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 256 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 256 G C 0.090 174.976 174.900 -0.023 0.000 1.085 256 G CA 0.250 45.339 45.100 -0.017 0.000 0.845 256 G HN 0.738 nan 8.290 nan 0.000 0.494 257 T N -3.045 111.500 114.554 -0.015 0.000 2.874 257 T HA 0.761 5.111 4.350 -0.000 0.000 0.281 257 T C 1.802 176.488 174.700 -0.023 0.000 0.994 257 T CA 0.371 62.465 62.100 -0.011 0.000 1.015 257 T CB 1.836 70.708 68.868 0.007 0.000 1.028 257 T HN 1.457 nan 8.240 nan 0.000 0.523 258 A N 1.264 124.072 122.820 -0.021 0.000 1.883 258 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 258 A C 2.052 179.677 177.584 0.069 0.000 1.186 258 A CA 1.840 53.847 52.037 -0.051 0.000 0.624 258 A CB -1.069 17.929 19.000 -0.003 0.000 0.822 258 A HN 0.925 nan 8.150 nan 0.000 0.444 259 D N -0.289 120.196 120.400 0.140 0.000 2.123 259 D HA -0.144 4.495 4.640 -0.000 0.000 0.196 259 D C 1.949 178.323 176.300 0.124 0.000 0.992 259 D CA 1.545 55.657 54.000 0.186 0.000 0.833 259 D CB -0.423 40.436 40.800 0.099 0.000 0.954 259 D HN 0.686 nan 8.370 nan 0.000 0.455 260 E N 0.852 121.083 120.200 0.052 0.000 2.058 260 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 260 E C 2.078 178.683 176.600 0.008 0.000 0.997 260 E CA 0.901 57.316 56.400 0.025 0.000 0.801 260 E CB -0.021 29.681 29.700 0.004 0.000 0.746 260 E HN 0.305 nan 8.360 nan 0.000 0.450 261 K N 0.224 120.598 120.400 -0.042 0.000 2.026 261 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 261 K C 2.044 178.588 176.600 -0.093 0.000 1.048 261 K CA 1.129 57.345 56.287 -0.119 0.000 0.929 261 K CB -0.282 32.078 32.500 -0.232 0.000 0.713 261 K HN 0.003 nan 8.250 nan 0.000 0.439 262 F N 1.591 121.491 119.950 -0.083 0.000 2.043 262 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 262 F C 2.649 178.419 175.800 -0.050 0.000 1.121 262 F CA 1.607 59.563 58.000 -0.072 0.000 1.199 262 F CB -0.953 38.010 39.000 -0.061 0.000 0.968 262 F HN 0.053 nan 8.300 nan 0.000 0.478 263 A N -0.286 122.643 122.820 0.181 0.000 1.917 263 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 263 A C 2.376 179.990 177.584 0.049 0.000 1.182 263 A CA 2.125 54.213 52.037 0.086 0.000 0.633 263 A CB -1.420 17.614 19.000 0.057 0.000 0.819 263 A HN 0.365 nan 8.150 nan 0.000 0.448 264 A N -0.826 122.011 122.820 0.030 0.000 1.969 264 A HA 0.077 4.396 4.320 -0.000 0.000 0.218 264 A C 2.156 179.740 177.584 0.001 0.000 1.169 264 A CA 1.325 53.365 52.037 0.006 0.000 0.635 264 A CB -0.426 18.567 19.000 -0.011 0.000 0.810 264 A HN 0.474 nan 8.150 nan 0.000 0.445 265 L N -1.136 120.087 121.223 0.000 0.000 2.095 265 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 265 L C 2.567 179.450 176.870 0.022 0.000 1.080 265 L CA 1.287 56.123 54.840 -0.007 0.000 0.759 265 L CB -0.417 41.624 42.059 -0.031 0.000 0.914 265 L HN 0.438 nan 8.230 nan 0.000 0.439 266 E N 0.172 120.403 120.200 0.051 0.000 2.051 266 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 266 E C 2.258 178.870 176.600 0.020 0.000 0.991 266 E CA 1.340 57.766 56.400 0.043 0.000 0.799 266 E CB -0.206 29.524 29.700 0.050 0.000 0.748 266 E HN 0.474 nan 8.360 nan 0.000 0.449 267 A N 1.112 123.942 122.820 0.017 0.000 1.978 267 A HA -0.127 4.192 4.320 -0.000 0.000 0.220 267 A C 2.221 179.805 177.584 0.001 0.000 1.170 267 A CA 1.667 53.708 52.037 0.007 0.000 0.636 267 A CB -0.530 18.474 19.000 0.006 0.000 0.810 267 A HN 0.283 nan 8.150 nan 0.000 0.448 268 A N -1.808 121.013 122.820 0.001 0.000 2.259 268 A HA 0.424 4.744 4.320 -0.000 0.000 0.208 268 A C 1.665 179.245 177.584 -0.007 0.000 1.201 268 A CA 1.097 53.131 52.037 -0.005 0.000 0.824 268 A CB -1.048 17.951 19.000 -0.000 0.000 0.838 268 A HN 1.916 nan 8.150 nan 0.000 0.485 269 G N -1.482 107.317 108.800 -0.003 0.000 2.132 269 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.234 269 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.234 269 G C 0.125 175.025 174.900 0.000 0.000 0.989 269 G CA 0.107 45.205 45.100 -0.004 0.000 0.676 269 G HN 0.746 nan 8.290 nan 0.000 0.522 270 V N 1.094 121.011 119.914 0.006 0.000 2.583 270 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 270 V C 0.955 177.063 176.094 0.023 0.000 1.051 270 V CA -0.826 61.480 62.300 0.009 0.000 1.010 270 V CB 1.741 33.566 31.823 0.004 0.000 0.988 270 V HN 0.195 nan 8.190 nan 0.000 0.478 271 K N 4.419 124.830 120.400 0.019 0.000 2.228 271 K HA 0.151 4.471 4.320 -0.000 0.000 0.284 271 K C 0.243 176.881 176.600 0.064 0.000 1.088 271 K CA 0.063 56.367 56.287 0.028 0.000 0.941 271 K CB 0.157 32.663 32.500 0.009 0.000 1.158 271 K HN 0.971 nan 8.250 nan 0.000 0.438 272 T N -0.334 114.279 114.554 0.098 0.000 2.909 272 T HA 0.394 4.743 4.350 -0.000 0.000 0.286 272 T C -0.050 174.750 174.700 0.168 0.000 1.002 272 T CA -0.871 61.347 62.100 0.198 0.000 1.074 272 T CB 1.848 70.921 68.868 0.342 0.000 0.984 272 T HN 0.155 nan 8.240 nan 0.000 0.495 273 V N 3.882 123.958 119.914 0.269 0.000 2.487 273 V HA 0.447 4.566 4.120 -0.000 0.000 0.298 273 V C 0.827 177.108 176.094 0.312 0.000 1.028 273 V CA -0.978 61.436 62.300 0.189 0.000 0.860 273 V CB 1.622 33.525 31.823 0.132 0.000 0.991 273 V HN 0.886 nan 8.190 nan 0.000 0.427 274 R N 2.917 123.470 120.500 0.089 0.000 2.148 274 R HA 0.092 4.431 4.340 -0.000 0.000 0.223 274 R C 0.961 177.404 176.300 0.238 0.000 1.088 274 R CA 0.924 57.066 56.100 0.069 0.000 0.985 274 R CB -0.078 30.156 30.300 -0.111 0.000 0.880 274 R HN 0.640 nan 8.270 nan 0.000 0.451 275 S N 0.744 116.496 115.700 0.087 0.000 2.437 275 S HA 0.221 4.691 4.470 -0.000 0.000 0.305 275 S C 1.275 175.723 174.600 -0.254 0.000 1.109 275 S CA -0.723 57.461 58.200 -0.027 0.000 1.099 275 S CB 1.112 64.298 63.200 -0.023 0.000 1.004 275 S HN 0.239 nan 8.310 nan 0.000 0.475 276 L N 3.687 124.561 121.223 -0.581 0.000 2.450 276 L HA 0.248 4.588 4.340 -0.000 0.000 0.224 276 L C 2.084 178.773 176.870 -0.302 0.000 1.149 276 L CA 1.443 55.832 54.840 -0.752 0.000 0.816 276 L CB -0.664 40.916 42.059 -0.799 0.000 0.932 276 L HN 0.649 nan 8.230 nan 0.000 0.449 277 A N 0.385 123.100 122.820 -0.175 0.000 2.066 277 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 277 A C 1.414 178.964 177.584 -0.057 0.000 1.157 277 A CA 1.273 53.260 52.037 -0.082 0.000 0.670 277 A CB -0.388 18.588 19.000 -0.040 0.000 0.804 277 A HN 0.579 nan 8.150 nan 0.000 0.453 278 D N -0.373 119.986 120.400 -0.068 0.000 2.395 278 D HA 0.192 4.832 4.640 -0.000 0.000 0.226 278 D C 1.229 177.487 176.300 -0.070 0.000 1.146 278 D CA -0.091 53.884 54.000 -0.041 0.000 0.830 278 D CB 0.022 40.816 40.800 -0.011 0.000 0.958 278 D HN 0.477 nan 8.370 nan 0.000 0.501 279 I N 1.185 121.695 120.570 -0.101 0.000 2.163 279 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 279 I C 2.649 178.667 176.117 -0.166 0.000 1.081 279 I CA 1.335 62.581 61.300 -0.091 0.000 1.353 279 I CB -0.355 37.600 38.000 -0.074 0.000 1.054 279 I HN 0.085 nan 8.210 nan 0.000 0.407 280 G N 0.422 109.036 108.800 -0.311 0.000 2.491 280 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.218 280 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.218 280 G C 1.550 175.991 174.900 -0.766 0.000 1.180 280 G CA 0.729 45.356 45.100 -0.789 0.000 0.774 280 G HN 0.261 nan 8.290 nan 0.000 0.562 281 E N 0.831 120.794 120.200 -0.395 0.000 2.049 281 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 281 E C 3.005 179.614 176.600 0.015 0.000 1.007 281 E CA 1.282 57.687 56.400 0.009 0.000 0.809 281 E CB -0.826 28.931 29.700 0.095 0.000 0.749 281 E HN 0.338 nan 8.360 nan 0.000 0.450 282 A N 0.897 123.701 122.820 -0.026 0.000 1.948 282 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 282 A C 2.442 180.008 177.584 -0.031 0.000 1.177 282 A CA 1.314 53.344 52.037 -0.012 0.000 0.636 282 A CB -0.686 18.308 19.000 -0.009 0.000 0.815 282 A HN 0.209 nan 8.150 nan 0.000 0.449 283 L N -0.894 120.289 121.223 -0.067 0.000 2.027 283 L HA -0.187 4.152 4.340 -0.000 0.000 0.206 283 L C 2.610 179.406 176.870 -0.124 0.000 1.074 283 L CA 1.874 56.620 54.840 -0.157 0.000 0.745 283 L CB -0.426 41.482 42.059 -0.252 0.000 0.898 283 L HN 0.468 nan 8.230 nan 0.000 0.433 284 K N -0.371 120.130 120.400 0.169 0.000 2.059 284 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 284 K C 1.988 178.674 176.600 0.143 0.000 1.050 284 K CA 2.193 58.703 56.287 0.372 0.000 0.927 284 K CB -0.160 32.621 32.500 0.469 0.000 0.714 284 K HN 0.226 nan 8.250 nan 0.000 0.447 285 T N 0.789 115.395 114.554 0.087 0.000 2.555 285 T HA -0.156 4.194 4.350 -0.000 0.000 0.264 285 T C 1.533 176.238 174.700 0.008 0.000 1.083 285 T CA 2.131 64.258 62.100 0.045 0.000 1.179 285 T CB -0.262 68.624 68.868 0.030 0.000 0.863 285 T HN 0.303 nan 8.240 nan 0.000 0.412 286 V N -0.411 119.487 119.914 -0.028 0.000 3.602 286 V HA 0.352 4.472 4.120 -0.000 0.000 0.289 286 V C 0.460 176.505 176.094 -0.081 0.000 1.265 286 V CA -0.048 62.224 62.300 -0.047 0.000 1.202 286 V CB -1.137 30.654 31.823 -0.054 0.000 1.012 286 V HN 0.103 nan 8.190 nan 0.000 0.431 287 L N 0.000 121.169 121.223 -0.090 0.000 2.949 287 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 287 L CA 0.000 54.762 54.840 -0.129 0.000 0.813 287 L CB 0.000 41.858 42.059 -0.336 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502