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 3bzu_1_B DATA FIRST_RESID 22 DATA SEQUENCE PLNEEFRPEM LQGKKVIVTG ASKGIGREMA YHLAKMGAHV VVTARSKETL DATA SEQUENCE QKVVSHCLEL GAASAHYIAG TMEDMTFAEQ FVAQAGKLMG GLDMLILNHI DATA SEQUENCE TNTSLNLFHD DIHHVRKSME VNFLSYVVLT VAALPMLKQS NGSIVVVSSL DATA SEQUENCE AGKVAYPMVA AYSASKFALD GFFSSIRKEY SVSRVNVSIT LCVLGLIDTE DATA SEQUENCE TAMKAVSGIV HMQAAPKEEC ALEIIKGGAL RQEEVYYDSS LWTTLLIRNP DATA SEQUENCE SRKILEFLYS TS 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.320 177.300 0.033 0.000 1.155 22 P CA 0.000 63.119 63.100 0.032 0.000 0.800 22 P CB 0.000 31.721 31.700 0.034 0.000 0.726 23 L N 1.224 122.470 121.223 0.038 0.000 2.264 23 L HA 0.401 4.693 4.340 -0.080 0.000 0.289 23 L C 0.514 177.409 176.870 0.042 0.000 1.044 23 L CA -0.610 54.254 54.840 0.040 0.000 0.807 23 L CB 0.634 42.721 42.059 0.047 0.000 1.192 23 L HN 0.358 nan 8.230 nan 0.000 0.425 24 N N 4.703 123.424 118.700 0.035 0.000 2.895 24 N HA 0.096 4.788 4.740 -0.080 0.000 0.277 24 N C -0.900 174.631 175.510 0.035 0.000 1.185 24 N CA -0.012 53.059 53.050 0.035 0.000 1.106 24 N CB -0.016 38.488 38.487 0.029 0.000 1.422 24 N HN 0.757 nan 8.380 nan 0.000 0.521 25 E N -0.542 119.684 120.200 0.043 0.000 2.392 25 E HA 0.239 4.541 4.350 -0.080 0.000 0.281 25 E C -1.269 175.368 176.600 0.062 0.000 1.088 25 E CA -0.925 55.500 56.400 0.043 0.000 0.850 25 E CB 0.605 30.324 29.700 0.033 0.000 1.267 25 E HN 0.089 nan 8.360 nan 0.000 0.438 26 E N 0.539 120.773 120.200 0.056 0.000 2.373 26 E HA 0.222 4.524 4.350 -0.080 0.000 0.263 26 E C -0.956 175.710 176.600 0.110 0.000 1.073 26 E CA -0.595 55.854 56.400 0.082 0.000 0.894 26 E CB 0.736 30.470 29.700 0.055 0.000 1.008 26 E HN 0.320 nan 8.360 nan 0.000 0.420 27 F N 3.585 123.537 119.950 0.003 0.000 2.495 27 F HA 0.101 4.581 4.527 -0.080 0.000 0.365 27 F C 0.186 175.985 175.800 -0.001 0.000 1.090 27 F CA -0.029 57.970 58.000 -0.002 0.000 1.235 27 F CB 0.337 39.331 39.000 -0.010 0.000 1.119 27 F HN 0.309 nan 8.300 nan 0.000 0.562 28 R N 6.684 126.681 120.500 -0.840 0.000 2.628 28 R HA 0.483 4.775 4.340 -0.080 0.000 0.288 28 R C -2.775 172.888 176.300 -1.062 0.000 0.980 28 R CA -1.829 53.818 56.100 -0.756 0.000 0.891 28 R CB 1.554 31.660 30.300 -0.324 0.000 1.188 28 R HN 0.287 nan 8.270 nan 0.000 0.450 29 P HA -0.179 nan 4.420 nan 0.000 0.216 29 P C 0.301 177.460 177.300 -0.235 0.000 1.150 29 P CA 1.249 64.108 63.100 -0.402 0.000 0.843 29 P CB 0.241 31.859 31.700 -0.137 0.000 0.787 30 E N -1.272 118.803 120.200 -0.208 0.000 2.273 30 E HA -0.177 4.125 4.350 -0.080 0.000 0.198 30 E C 1.854 178.398 176.600 -0.093 0.000 1.002 30 E CA 1.071 57.401 56.400 -0.117 0.000 0.828 30 E CB -1.001 28.639 29.700 -0.100 0.000 0.747 30 E HN 0.318 nan 8.360 nan 0.000 0.491 31 M N -0.638 118.873 119.600 -0.148 0.000 2.267 31 M HA -0.146 4.287 4.480 -0.080 0.000 0.263 31 M C 1.010 177.330 176.300 0.033 0.000 1.063 31 M CA 0.918 56.190 55.300 -0.047 0.000 1.090 31 M CB 0.099 32.687 32.600 -0.021 0.000 1.392 31 M HN 0.104 nan 8.290 nan 0.000 0.422 32 L N -0.601 120.651 121.223 0.048 0.000 2.616 32 L HA 0.160 4.452 4.340 -0.080 0.000 0.229 32 L C 0.939 177.847 176.870 0.063 0.000 1.110 32 L CA 0.475 55.367 54.840 0.086 0.000 0.884 32 L CB -0.698 41.444 42.059 0.138 0.000 1.115 32 L HN 0.339 nan 8.230 nan 0.000 0.481 33 Q N 0.383 120.202 119.800 0.032 0.000 2.274 33 Q HA 0.212 4.504 4.340 -0.080 0.000 0.280 33 Q C 1.176 177.206 176.000 0.051 0.000 1.047 33 Q CA 0.996 56.815 55.803 0.027 0.000 0.907 33 Q CB 0.418 29.157 28.738 0.002 0.000 1.171 33 Q HN 0.480 nan 8.270 nan 0.000 0.381 34 G N 3.327 112.172 108.800 0.074 0.000 2.189 34 G HA2 -0.247 3.665 3.960 -0.080 0.000 0.267 34 G HA3 -0.247 3.665 3.960 -0.080 0.000 0.267 34 G C -0.123 174.894 174.900 0.194 0.000 0.975 34 G CA 0.256 45.450 45.100 0.157 0.000 0.644 34 G HN 0.531 nan 8.290 nan 0.000 0.537 35 K N 0.520 121.003 120.400 0.139 0.000 2.295 35 K HA 0.402 4.675 4.320 -0.080 0.000 0.270 35 K C 0.441 177.125 176.600 0.139 0.000 1.011 35 K CA -0.007 56.345 56.287 0.108 0.000 0.953 35 K CB 0.801 33.352 32.500 0.084 0.000 0.956 35 K HN 0.340 nan 8.250 nan 0.000 0.477 36 K N 1.353 121.796 120.400 0.071 0.000 2.316 36 K HA 0.350 4.622 4.320 -0.080 0.000 0.267 36 K C -0.749 175.883 176.600 0.054 0.000 1.025 36 K CA -0.514 55.808 56.287 0.058 0.000 0.896 36 K CB 1.307 33.778 32.500 -0.049 0.000 1.124 36 K HN 0.144 nan 8.250 nan 0.000 0.451 37 V N 4.627 124.592 119.914 0.084 0.000 2.604 37 V HA 0.448 4.520 4.120 -0.080 0.000 0.305 37 V C -0.207 175.936 176.094 0.082 0.000 1.043 37 V CA -0.925 61.418 62.300 0.071 0.000 0.888 37 V CB 1.713 33.582 31.823 0.077 0.000 0.995 37 V HN 0.655 nan 8.190 nan 0.000 0.429 38 I N 3.997 124.612 120.570 0.075 0.000 2.392 38 I HA 0.536 4.658 4.170 -0.080 0.000 0.295 38 I C -0.753 175.434 176.117 0.116 0.000 0.985 38 I CA -0.680 60.698 61.300 0.130 0.000 1.221 38 I CB 1.942 40.031 38.000 0.149 0.000 1.366 38 I HN 0.313 nan 8.210 nan 0.000 0.467 39 V N 4.406 124.402 119.914 0.137 0.000 2.483 39 V HA 0.379 4.451 4.120 -0.080 0.000 0.297 39 V C 0.177 176.312 176.094 0.068 0.000 1.027 39 V CA -0.643 61.700 62.300 0.072 0.000 0.855 39 V CB 1.703 33.554 31.823 0.046 0.000 0.995 39 V HN 0.861 nan 8.190 nan 0.000 0.424 40 T N 0.374 114.947 114.554 0.033 0.000 2.944 40 T HA 0.625 4.927 4.350 -0.080 0.000 0.284 40 T C 0.938 175.670 174.700 0.053 0.000 1.010 40 T CA 0.106 62.216 62.100 0.017 0.000 1.025 40 T CB 1.526 70.456 68.868 0.104 0.000 1.079 40 T HN 1.978 nan 8.240 nan 0.000 0.516 41 G N 0.234 109.065 108.800 0.052 0.000 2.412 41 G HA2 0.035 3.947 3.960 -0.080 0.000 0.297 41 G HA3 0.035 3.947 3.960 -0.080 0.000 0.297 41 G C 0.542 175.446 174.900 0.008 0.000 0.965 41 G CA 0.065 45.203 45.100 0.063 0.000 1.134 41 G HN 1.551 nan 8.290 nan 0.000 0.511 42 A N -0.089 122.719 122.820 -0.019 0.000 2.545 42 A HA 0.638 4.910 4.320 -0.080 0.000 0.277 42 A C 1.965 179.504 177.584 -0.075 0.000 1.301 42 A CA 1.192 53.201 52.037 -0.047 0.000 0.935 42 A CB -0.006 18.980 19.000 -0.023 0.000 1.093 42 A HN 1.538 nan 8.150 nan 0.000 0.519 43 S N 0.149 115.810 115.700 -0.063 0.000 2.503 43 S HA 0.162 4.584 4.470 -0.080 0.000 0.217 43 S C 0.710 175.264 174.600 -0.076 0.000 0.999 43 S CA 0.522 58.678 58.200 -0.074 0.000 0.914 43 S CB -0.198 62.961 63.200 -0.069 0.000 0.782 43 S HN 0.693 nan 8.310 nan 0.000 0.520 44 K N -1.520 118.838 120.400 -0.071 0.000 2.556 44 K HA 0.622 4.894 4.320 -0.080 0.000 0.289 44 K C 0.614 177.178 176.600 -0.059 0.000 1.040 44 K CA -0.700 55.549 56.287 -0.063 0.000 0.894 44 K CB 0.136 32.613 32.500 -0.038 0.000 1.547 44 K HN 0.347 nan 8.250 nan 0.000 0.417 45 G N 0.877 109.651 108.800 -0.044 0.000 2.582 45 G HA2 -0.340 3.572 3.960 -0.080 0.000 0.288 45 G HA3 -0.340 3.572 3.960 -0.080 0.000 0.288 45 G C 0.785 175.659 174.900 -0.043 0.000 1.247 45 G CA 0.566 45.648 45.100 -0.030 0.000 0.972 45 G HN 0.668 nan 8.290 nan 0.000 0.557 46 I N 1.622 122.175 120.570 -0.028 0.000 2.226 46 I HA -0.054 4.069 4.170 -0.080 0.000 0.245 46 I C 3.099 179.185 176.117 -0.052 0.000 1.100 46 I CA 1.952 63.231 61.300 -0.034 0.000 1.374 46 I CB -0.723 37.261 38.000 -0.027 0.000 1.057 46 I HN 0.656 nan 8.210 nan 0.000 0.413 47 G N 0.622 109.392 108.800 -0.050 0.000 2.440 47 G HA2 -0.298 3.615 3.960 -0.080 0.000 0.218 47 G HA3 -0.298 3.615 3.960 -0.080 0.000 0.218 47 G C 1.789 176.615 174.900 -0.123 0.000 1.154 47 G CA 0.884 45.948 45.100 -0.060 0.000 0.767 47 G HN 0.317 nan 8.290 nan 0.000 0.552 48 R N 0.192 120.580 120.500 -0.187 0.000 2.075 48 R HA -0.044 4.248 4.340 -0.080 0.000 0.232 48 R C 2.345 178.308 176.300 -0.561 0.000 1.126 48 R CA 1.350 57.212 56.100 -0.396 0.000 0.963 48 R CB -0.137 29.935 30.300 -0.380 0.000 0.858 48 R HN 0.204 nan 8.270 nan 0.000 0.435 49 E N 0.550 120.574 120.200 -0.294 0.000 2.153 49 E HA -0.198 4.104 4.350 -0.080 0.000 0.194 49 E C 1.999 178.576 176.600 -0.037 0.000 0.988 49 E CA 1.308 57.612 56.400 -0.160 0.000 0.811 49 E CB -0.175 29.516 29.700 -0.015 0.000 0.746 49 E HN 0.502 nan 8.360 nan 0.000 0.466 50 M N 0.282 119.875 119.600 -0.012 0.000 2.117 50 M HA -0.116 4.316 4.480 -0.080 0.000 0.262 50 M C 2.453 178.784 176.300 0.051 0.000 1.065 50 M CA 1.524 56.860 55.300 0.060 0.000 1.114 50 M CB -0.420 32.185 32.600 0.009 0.000 1.361 50 M HN 0.061 nan 8.290 nan 0.000 0.408 51 A N 0.143 122.939 122.820 -0.040 0.000 1.883 51 A HA -0.198 4.075 4.320 -0.080 0.000 0.217 51 A C 1.882 179.539 177.584 0.122 0.000 1.186 51 A CA 1.627 53.666 52.037 0.004 0.000 0.624 51 A CB -1.090 17.869 19.000 -0.069 0.000 0.822 51 A HN 0.433 nan 8.150 nan 0.000 0.444 52 Y N 0.000 120.301 120.300 0.001 0.000 2.128 52 Y HA -0.217 4.286 4.550 -0.079 0.000 0.284 52 Y C 2.673 178.531 175.900 -0.069 0.000 1.154 52 Y CA 1.092 59.162 58.100 -0.050 0.000 1.149 52 Y CB -1.345 37.065 38.460 -0.083 0.000 0.976 52 Y HN 0.469 nan 8.280 nan 0.000 0.505 53 H N -0.324 118.860 119.070 0.190 0.000 2.319 53 H HA -0.136 4.373 4.556 -0.079 0.000 0.299 53 H C 2.466 177.853 175.328 0.097 0.000 1.092 53 H CA 1.664 57.781 56.048 0.115 0.000 1.302 53 H CB -0.611 29.195 29.762 0.074 0.000 1.373 53 H HN 0.305 nan 8.280 nan 0.000 0.497 54 L N 0.027 121.377 121.223 0.211 0.000 2.083 54 L HA -0.152 4.140 4.340 -0.080 0.000 0.209 54 L C 2.907 179.839 176.870 0.105 0.000 1.083 54 L CA 0.935 55.861 54.840 0.144 0.000 0.752 54 L CB -0.469 41.659 42.059 0.115 0.000 0.899 54 L HN 0.210 nan 8.230 nan 0.000 0.433 55 A N 0.357 123.236 122.820 0.098 0.000 1.858 55 A HA -0.222 4.050 4.320 -0.080 0.000 0.216 55 A C 2.290 179.882 177.584 0.013 0.000 1.190 55 A CA 1.705 53.768 52.037 0.044 0.000 0.617 55 A CB -0.395 18.632 19.000 0.044 0.000 0.827 55 A HN 0.325 nan 8.150 nan 0.000 0.443 56 K N -0.776 119.641 120.400 0.028 0.000 2.160 56 K HA -0.135 4.137 4.320 -0.080 0.000 0.206 56 K C 1.764 178.385 176.600 0.034 0.000 1.047 56 K CA 1.812 58.110 56.287 0.018 0.000 0.930 56 K CB -0.328 32.203 32.500 0.052 0.000 0.720 56 K HN 0.528 nan 8.250 nan 0.000 0.450 57 M N -0.584 119.055 119.600 0.065 0.000 2.595 57 M HA 0.057 4.489 4.480 -0.080 0.000 0.248 57 M C 0.808 177.122 176.300 0.023 0.000 1.119 57 M CA 0.718 56.051 55.300 0.055 0.000 1.079 57 M CB 0.555 33.214 32.600 0.098 0.000 1.472 57 M HN 0.439 nan 8.290 nan 0.000 0.501 58 G N 0.933 109.737 108.800 0.005 0.000 2.132 58 G HA2 -0.169 3.743 3.960 -0.080 0.000 0.228 58 G HA3 -0.169 3.743 3.960 -0.080 0.000 0.228 58 G C 0.106 174.986 174.900 -0.034 0.000 1.000 58 G CA -0.011 45.072 45.100 -0.029 0.000 0.693 58 G HN 0.679 nan 8.290 nan 0.000 0.515 59 A N 0.212 123.036 122.820 0.007 0.000 2.332 59 A HA 0.636 4.908 4.320 -0.080 0.000 0.258 59 A C 0.535 178.113 177.584 -0.010 0.000 1.087 59 A CA -0.347 51.718 52.037 0.046 0.000 0.802 59 A CB 0.255 19.309 19.000 0.090 0.000 1.042 59 A HN 0.491 nan 8.150 nan 0.000 0.489 60 H N -0.182 118.913 119.070 0.043 0.000 2.610 60 H HA 0.395 4.903 4.556 -0.080 0.000 0.336 60 H C -0.812 174.556 175.328 0.066 0.000 1.087 60 H CA 0.148 56.229 56.048 0.054 0.000 1.405 60 H CB 1.306 31.099 29.762 0.052 0.000 1.460 60 H HN 0.321 nan 8.280 nan 0.000 0.538 61 V N 4.481 124.505 119.914 0.183 0.000 2.709 61 V HA 0.270 4.342 4.120 -0.080 0.000 0.308 61 V C -0.780 175.429 176.094 0.191 0.000 1.062 61 V CA -0.636 61.758 62.300 0.155 0.000 0.901 61 V CB 2.373 34.267 31.823 0.117 0.000 1.003 61 V HN 0.465 nan 8.190 nan 0.000 0.425 62 V N 6.156 126.183 119.914 0.189 0.000 2.577 62 V HA 0.612 4.684 4.120 -0.080 0.000 0.303 62 V C -0.375 175.890 176.094 0.285 0.000 1.042 62 V CA -0.647 61.797 62.300 0.240 0.000 0.872 62 V CB 1.936 33.856 31.823 0.161 0.000 0.998 62 V HN 0.791 nan 8.190 nan 0.000 0.423 63 V N 1.592 121.687 119.914 0.301 0.000 2.815 63 V HA 0.975 5.047 4.120 -0.080 0.000 0.314 63 V C -0.358 175.883 176.094 0.246 0.000 1.064 63 V CA -0.243 62.195 62.300 0.231 0.000 0.952 63 V CB 1.932 33.845 31.823 0.149 0.000 1.020 63 V HN 0.875 nan 8.190 nan 0.000 0.439 64 T N 1.521 116.113 114.554 0.064 0.000 2.864 64 T HA 0.944 5.246 4.350 -0.080 0.000 0.299 64 T C -0.543 174.103 174.700 -0.089 0.000 1.166 64 T CA 0.368 62.428 62.100 -0.067 0.000 1.007 64 T CB 1.662 70.171 68.868 -0.598 0.000 1.219 64 T HN 2.419 nan 8.240 nan 0.000 0.506 65 A N 1.794 124.557 122.820 -0.096 0.000 2.343 65 A HA 0.512 4.784 4.320 -0.080 0.000 0.296 65 A C 0.278 177.783 177.584 -0.132 0.000 1.020 65 A CA -0.419 51.551 52.037 -0.111 0.000 0.579 65 A CB 0.082 19.040 19.000 -0.071 0.000 1.441 65 A HN 0.762 nan 8.150 nan 0.000 0.552 66 R N 0.181 120.604 120.500 -0.129 0.000 2.100 66 R HA 0.143 4.436 4.340 -0.080 0.000 0.220 66 R C 0.241 176.481 176.300 -0.101 0.000 1.091 66 R CA 1.203 57.218 56.100 -0.142 0.000 0.986 66 R CB -0.077 30.149 30.300 -0.124 0.000 0.888 66 R HN 0.545 nan 8.270 nan 0.000 0.444 67 S N 1.850 117.498 115.700 -0.088 0.000 2.437 67 S HA 0.056 4.478 4.470 -0.080 0.000 0.304 67 S C 0.639 175.163 174.600 -0.127 0.000 1.167 67 S CA -0.070 58.077 58.200 -0.088 0.000 1.106 67 S CB 1.191 64.344 63.200 -0.078 0.000 1.099 67 S HN 0.116 nan 8.310 nan 0.000 0.524 68 K N 3.157 123.494 120.400 -0.106 0.000 2.044 68 K HA -0.205 4.067 4.320 -0.080 0.000 0.210 68 K C 2.140 178.585 176.600 -0.258 0.000 1.049 68 K CA 1.755 57.953 56.287 -0.149 0.000 0.927 68 K CB -0.025 32.470 32.500 -0.008 0.000 0.713 68 K HN 0.742 nan 8.250 nan 0.000 0.443 69 E N -0.898 119.216 120.200 -0.143 0.000 2.047 69 E HA -0.150 4.152 4.350 -0.080 0.000 0.191 69 E C 1.435 177.952 176.600 -0.138 0.000 0.987 69 E CA 1.780 58.109 56.400 -0.118 0.000 0.799 69 E CB -0.030 29.632 29.700 -0.063 0.000 0.752 69 E HN 0.275 nan 8.360 nan 0.000 0.449 70 T N 1.671 116.149 114.554 -0.127 0.000 2.821 70 T HA -0.092 4.210 4.350 -0.080 0.000 0.267 70 T C 1.955 176.565 174.700 -0.150 0.000 1.046 70 T CA 1.117 63.153 62.100 -0.107 0.000 1.139 70 T CB -0.229 68.590 68.868 -0.081 0.000 0.871 70 T HN 0.145 nan 8.240 nan 0.000 0.454 71 L N 0.698 121.768 121.223 -0.254 0.000 2.127 71 L HA -0.172 4.120 4.340 -0.080 0.000 0.211 71 L C 2.902 179.527 176.870 -0.408 0.000 1.089 71 L CA 1.368 56.001 54.840 -0.345 0.000 0.757 71 L CB -0.610 41.156 42.059 -0.489 0.000 0.899 71 L HN 0.338 nan 8.230 nan 0.000 0.434 72 Q N -0.013 119.501 119.800 -0.477 0.000 2.046 72 Q HA -0.207 4.085 4.340 -0.080 0.000 0.200 72 Q C 2.215 178.192 176.000 -0.038 0.000 0.975 72 Q CA 1.436 57.104 55.803 -0.226 0.000 0.836 72 Q CB -0.044 28.615 28.738 -0.132 0.000 0.896 72 Q HN 0.435 nan 8.270 nan 0.000 0.428 73 K N 0.056 120.433 120.400 -0.039 0.000 2.063 73 K HA -0.145 4.127 4.320 -0.080 0.000 0.208 73 K C 2.086 178.748 176.600 0.103 0.000 1.048 73 K CA 1.469 57.771 56.287 0.024 0.000 0.928 73 K CB -0.187 32.316 32.500 0.005 0.000 0.713 73 K HN 0.027 nan 8.250 nan 0.000 0.442 74 V N 1.032 121.004 119.914 0.097 0.000 2.295 74 V HA -0.228 3.844 4.120 -0.080 0.000 0.246 74 V C 2.287 178.524 176.094 0.239 0.000 1.049 74 V CA 1.522 63.947 62.300 0.209 0.000 1.024 74 V CB -0.397 31.457 31.823 0.051 0.000 0.648 74 V HN 0.091 nan 8.190 nan 0.000 0.447 75 V N 0.045 120.048 119.914 0.149 0.000 2.332 75 V HA -0.272 3.800 4.120 -0.080 0.000 0.248 75 V C 2.587 178.750 176.094 0.115 0.000 1.055 75 V CA 2.433 64.823 62.300 0.149 0.000 1.038 75 V CB -0.733 31.213 31.823 0.205 0.000 0.651 75 V HN 0.567 nan 8.190 nan 0.000 0.450 76 S N -1.197 114.569 115.700 0.110 0.000 2.356 76 S HA -0.263 4.159 4.470 -0.080 0.000 0.223 76 S C 1.980 176.631 174.600 0.086 0.000 1.032 76 S CA 1.887 60.136 58.200 0.081 0.000 1.005 76 S CB -0.457 62.786 63.200 0.071 0.000 0.867 76 S HN 0.765 nan 8.310 nan 0.000 0.449 77 H N 0.610 119.683 119.070 0.005 0.000 2.353 77 H HA -0.044 4.464 4.556 -0.080 0.000 0.300 77 H C 2.248 177.532 175.328 -0.073 0.000 1.090 77 H CA 1.360 57.350 56.048 -0.095 0.000 1.327 77 H CB -0.783 28.829 29.762 -0.249 0.000 1.383 77 H HN 0.359 nan 8.280 nan 0.000 0.508 78 C N -0.001 119.334 119.300 0.059 0.000 2.398 78 C HA -0.164 4.248 4.460 -0.080 0.000 0.276 78 C C 2.981 177.933 174.990 -0.063 0.000 1.222 78 C CA 1.190 60.223 59.018 0.024 0.000 1.746 78 C CB -1.239 26.574 27.740 0.121 0.000 2.039 78 C HN 0.538 nan 8.230 nan 0.000 0.470 79 L N 0.921 122.116 121.223 -0.047 0.000 2.046 79 L HA -0.169 4.123 4.340 -0.080 0.000 0.208 79 L C 2.780 179.596 176.870 -0.089 0.000 1.077 79 L CA 1.947 56.748 54.840 -0.064 0.000 0.747 79 L CB -0.744 41.288 42.059 -0.045 0.000 0.896 79 L HN 0.556 nan 8.230 nan 0.000 0.432 80 E N -0.107 120.024 120.200 -0.114 0.000 2.299 80 E HA -0.130 4.172 4.350 -0.080 0.000 0.193 80 E C 2.197 178.681 176.600 -0.193 0.000 0.998 80 E CA 0.581 56.903 56.400 -0.129 0.000 0.851 80 E CB -0.177 29.466 29.700 -0.096 0.000 0.795 80 E HN 0.510 nan 8.360 nan 0.000 0.492 81 L N 0.440 121.490 121.223 -0.288 0.000 2.275 81 L HA 0.012 4.304 4.340 -0.080 0.000 0.215 81 L C 1.443 178.224 176.870 -0.148 0.000 1.119 81 L CA 1.192 55.862 54.840 -0.283 0.000 0.790 81 L CB -0.072 41.766 42.059 -0.367 0.000 0.919 81 L HN 0.500 nan 8.230 nan 0.000 0.443 82 G N -1.131 107.600 108.800 -0.115 0.000 2.174 82 G HA2 -0.087 3.825 3.960 -0.080 0.000 0.140 82 G HA3 -0.087 3.825 3.960 -0.080 0.000 0.140 82 G C 0.218 175.071 174.900 -0.078 0.000 1.031 82 G CA -0.280 44.771 45.100 -0.082 0.000 0.728 82 G HN 0.377 nan 8.290 nan 0.000 0.496 83 A N 0.479 123.250 122.820 -0.081 0.000 2.511 83 A HA 0.725 4.997 4.320 -0.080 0.000 0.242 83 A C 1.843 179.335 177.584 -0.154 0.000 1.069 83 A CA 1.117 53.098 52.037 -0.092 0.000 0.763 83 A CB 0.466 19.428 19.000 -0.063 0.000 1.001 83 A HN 1.783 nan 8.150 nan 0.000 0.498 84 A N 2.313 124.981 122.820 -0.254 0.000 1.948 84 A HA 0.214 4.486 4.320 -0.080 0.000 0.220 84 A C 1.279 178.625 177.584 -0.397 0.000 1.177 84 A CA 2.032 53.816 52.037 -0.423 0.000 0.636 84 A CB -0.577 17.927 19.000 -0.826 0.000 0.815 84 A HN 2.309 nan 8.150 nan 0.000 0.449 85 S N -3.847 111.661 115.700 -0.320 0.000 2.578 85 S HA 0.649 5.071 4.470 -0.080 0.000 0.272 85 S C -0.971 173.596 174.600 -0.055 0.000 1.145 85 S CA -0.048 58.090 58.200 -0.103 0.000 0.835 85 S CB 0.947 64.230 63.200 0.138 0.000 1.104 85 S HN 1.779 nan 8.310 nan 0.000 0.458 86 A N 2.299 125.008 122.820 -0.184 0.000 2.456 86 A HA 0.804 5.076 4.320 -0.080 0.000 0.288 86 A C -1.121 176.273 177.584 -0.316 0.000 1.042 86 A CA -0.595 51.375 52.037 -0.111 0.000 0.738 86 A CB 0.949 19.924 19.000 -0.041 0.000 1.266 86 A HN 0.887 nan 8.150 nan 0.000 0.407 87 H N 0.429 119.572 119.070 0.122 0.000 2.977 87 H HA 0.634 5.141 4.556 -0.080 0.000 0.350 87 H C -1.487 173.963 175.328 0.204 0.000 1.238 87 H CA -0.206 55.906 56.048 0.108 0.000 1.124 87 H CB 2.233 32.013 29.762 0.030 0.000 1.866 87 H HN 0.845 nan 8.280 nan 0.000 0.550 88 Y N -0.698 119.754 120.300 0.252 0.000 2.553 88 Y HA 0.740 5.242 4.550 -0.080 0.000 0.347 88 Y C -1.578 174.468 175.900 0.243 0.000 1.019 88 Y CA -1.167 57.065 58.100 0.219 0.000 1.032 88 Y CB 1.424 39.970 38.460 0.143 0.000 1.284 88 Y HN 0.427 nan 8.280 nan 0.000 0.466 89 I N 2.835 123.668 120.570 0.439 0.000 2.548 89 I HA 0.675 4.797 4.170 -0.080 0.000 0.287 89 I C -0.823 175.584 176.117 0.483 0.000 1.103 89 I CA -1.186 60.352 61.300 0.397 0.000 1.049 89 I CB 2.088 40.392 38.000 0.507 0.000 1.232 89 I HN 0.944 nan 8.210 nan 0.000 0.429 90 A N 4.471 127.523 122.820 0.387 0.000 2.305 90 A HA 0.984 5.256 4.320 -0.080 0.000 0.322 90 A C 0.060 177.516 177.584 -0.213 0.000 1.187 90 A CA -0.218 51.906 52.037 0.145 0.000 0.825 90 A CB 1.146 20.235 19.000 0.148 0.000 1.164 90 A HN 0.948 nan 8.150 nan 0.000 0.498 91 G N -0.568 107.850 108.800 -0.638 0.000 2.356 91 G HA2 0.486 4.398 3.960 -0.080 0.000 0.294 91 G HA3 0.486 4.398 3.960 -0.080 0.000 0.294 91 G C -0.797 173.539 174.900 -0.940 0.000 1.423 91 G CA 0.144 44.455 45.100 -1.316 0.000 0.806 91 G HN 0.995 nan 8.290 nan 0.000 0.527 92 T N 0.747 114.885 114.554 -0.693 0.000 2.806 92 T HA 0.414 4.716 4.350 -0.080 0.000 0.290 92 T C 1.408 176.017 174.700 -0.152 0.000 0.966 92 T CA -0.523 61.386 62.100 -0.319 0.000 1.060 92 T CB 0.544 69.310 68.868 -0.170 0.000 0.927 92 T HN 0.327 nan 8.240 nan 0.000 0.485 93 M N 3.595 123.142 119.600 -0.088 0.000 2.682 93 M HA 0.109 4.541 4.480 -0.080 0.000 0.235 93 M C 1.490 177.839 176.300 0.081 0.000 1.114 93 M CA 0.641 55.952 55.300 0.018 0.000 1.053 93 M CB -0.790 31.686 32.600 -0.206 0.000 1.599 93 M HN 0.749 nan 8.290 nan 0.000 0.520 94 E N 0.151 120.381 120.200 0.050 0.000 2.274 94 E HA -0.105 4.197 4.350 -0.080 0.000 0.194 94 E C 0.375 177.014 176.600 0.065 0.000 0.996 94 E CA 0.442 56.879 56.400 0.061 0.000 0.840 94 E CB 0.130 29.855 29.700 0.042 0.000 0.772 94 E HN 0.293 nan 8.360 nan 0.000 0.491 95 D N 0.203 120.649 120.400 0.076 0.000 2.412 95 D HA 0.052 4.644 4.640 -0.080 0.000 0.224 95 D C 0.811 177.195 176.300 0.140 0.000 1.093 95 D CA -0.223 53.835 54.000 0.097 0.000 0.850 95 D CB 0.827 41.682 40.800 0.092 0.000 1.046 95 D HN -0.167 nan 8.370 nan 0.000 0.507 96 M N 2.192 121.849 119.600 0.096 0.000 2.394 96 M HA -0.064 4.368 4.480 -0.080 0.000 0.264 96 M C 1.511 177.858 176.300 0.078 0.000 1.073 96 M CA 0.775 56.124 55.300 0.080 0.000 1.111 96 M CB -0.953 31.674 32.600 0.045 0.000 1.401 96 M HN 0.313 nan 8.290 nan 0.000 0.448 97 T N 0.372 114.981 114.554 0.092 0.000 2.857 97 T HA -0.102 4.200 4.350 -0.080 0.000 0.266 97 T C 1.549 176.315 174.700 0.110 0.000 1.048 97 T CA 0.899 63.048 62.100 0.083 0.000 1.139 97 T CB -0.448 68.467 68.868 0.078 0.000 0.874 97 T HN 0.308 nan 8.240 nan 0.000 0.455 98 F N 2.653 122.624 119.950 0.035 0.000 2.102 98 F HA 0.025 4.504 4.527 -0.079 0.000 0.298 98 F C 2.477 178.332 175.800 0.092 0.000 1.105 98 F CA 0.965 58.995 58.000 0.051 0.000 1.239 98 F CB -0.825 38.188 39.000 0.022 0.000 0.991 98 F HN 0.143 nan 8.300 nan 0.000 0.474 99 A N 0.257 123.072 122.820 -0.009 0.000 1.873 99 A HA -0.314 3.958 4.320 -0.080 0.000 0.218 99 A C 2.292 179.835 177.584 -0.068 0.000 1.193 99 A CA 2.076 54.080 52.037 -0.055 0.000 0.629 99 A CB -1.319 17.726 19.000 0.076 0.000 0.826 99 A HN 0.626 nan 8.150 nan 0.000 0.447 100 E N -0.628 119.549 120.200 -0.038 0.000 2.118 100 E HA -0.274 4.028 4.350 -0.080 0.000 0.195 100 E C 2.139 178.686 176.600 -0.088 0.000 0.992 100 E CA 1.564 57.941 56.400 -0.040 0.000 0.804 100 E CB -0.155 29.537 29.700 -0.014 0.000 0.741 100 E HN 0.788 nan 8.360 nan 0.000 0.458 101 Q N -0.639 119.087 119.800 -0.123 0.000 2.163 101 Q HA -0.081 4.212 4.340 -0.080 0.000 0.198 101 Q C 1.971 177.834 176.000 -0.229 0.000 0.954 101 Q CA 0.952 56.670 55.803 -0.141 0.000 0.851 101 Q CB -0.185 28.505 28.738 -0.080 0.000 0.928 101 Q HN 0.315 nan 8.270 nan 0.000 0.459 102 F N 1.046 120.664 119.950 -0.553 0.000 2.063 102 F HA -0.301 4.176 4.527 -0.082 0.000 0.298 102 F C 1.867 177.494 175.800 -0.289 0.000 1.109 102 F CA 1.470 59.121 58.000 -0.580 0.000 1.212 102 F CB -0.489 37.935 39.000 -0.961 0.000 0.973 102 F HN -0.183 nan 8.300 nan 0.000 0.480 103 V N 0.674 120.316 119.914 -0.453 0.000 2.343 103 V HA -0.284 3.788 4.120 -0.080 0.000 0.247 103 V C 2.797 178.676 176.094 -0.359 0.000 1.051 103 V CA 1.761 63.793 62.300 -0.447 0.000 1.036 103 V CB -1.618 30.114 31.823 -0.152 0.000 0.654 103 V HN 0.561 nan 8.190 nan 0.000 0.451 104 A N -0.763 121.905 122.820 -0.253 0.000 1.865 104 A HA -0.323 3.950 4.320 -0.080 0.000 0.217 104 A C 2.169 179.617 177.584 -0.227 0.000 1.191 104 A CA 2.181 54.102 52.037 -0.194 0.000 0.623 104 A CB -0.569 18.350 19.000 -0.134 0.000 0.826 104 A HN 0.590 nan 8.150 nan 0.000 0.444 105 Q N -0.805 118.838 119.800 -0.262 0.000 2.124 105 Q HA -0.072 4.220 4.340 -0.080 0.000 0.202 105 Q C 2.359 178.171 176.000 -0.313 0.000 0.977 105 Q CA 1.488 57.143 55.803 -0.247 0.000 0.850 105 Q CB -0.382 28.241 28.738 -0.193 0.000 0.901 105 Q HN 0.702 nan 8.270 nan 0.000 0.429 106 A N 0.313 122.841 122.820 -0.486 0.000 1.930 106 A HA -0.085 4.187 4.320 -0.080 0.000 0.217 106 A C 2.224 179.636 177.584 -0.287 0.000 1.175 106 A CA 1.547 53.306 52.037 -0.463 0.000 0.627 106 A CB -1.000 17.532 19.000 -0.781 0.000 0.815 106 A HN 0.485 nan 8.150 nan 0.000 0.443 107 G N -0.626 108.017 108.800 -0.261 0.000 2.448 107 G HA2 -0.152 3.760 3.960 -0.080 0.000 0.218 107 G HA3 -0.152 3.760 3.960 -0.080 0.000 0.218 107 G C 1.633 176.439 174.900 -0.157 0.000 1.135 107 G CA 1.028 46.020 45.100 -0.180 0.000 0.784 107 G HN 0.541 nan 8.290 nan 0.000 0.543 108 K N -0.419 119.881 120.400 -0.166 0.000 2.057 108 K HA 0.060 4.332 4.320 -0.080 0.000 0.207 108 K C 2.308 178.812 176.600 -0.160 0.000 1.049 108 K CA 0.524 56.724 56.287 -0.146 0.000 0.931 108 K CB -0.172 32.244 32.500 -0.140 0.000 0.714 108 K HN 0.102 nan 8.250 nan 0.000 0.440 109 L N 0.322 121.420 121.223 -0.207 0.000 2.131 109 L HA -0.089 4.203 4.340 -0.080 0.000 0.210 109 L C 1.933 178.715 176.870 -0.147 0.000 1.092 109 L CA 1.813 56.496 54.840 -0.262 0.000 0.759 109 L CB -0.548 41.251 42.059 -0.433 0.000 0.903 109 L HN 0.331 nan 8.230 nan 0.000 0.435 110 M N -2.143 117.382 119.600 -0.125 0.000 2.461 110 M HA 0.237 4.669 4.480 -0.080 0.000 0.255 110 M C 1.073 177.255 176.300 -0.196 0.000 1.137 110 M CA 0.658 55.875 55.300 -0.139 0.000 1.086 110 M CB 0.502 33.031 32.600 -0.118 0.000 1.356 110 M HN 0.316 nan 8.290 nan 0.000 0.487 111 G N 1.806 110.519 108.800 -0.146 0.000 2.248 111 G HA2 0.062 3.974 3.960 -0.080 0.000 0.252 111 G HA3 0.062 3.974 3.960 -0.080 0.000 0.252 111 G C 0.234 175.061 174.900 -0.120 0.000 1.085 111 G CA 0.038 45.063 45.100 -0.125 0.000 0.845 111 G HN 0.889 nan 8.290 nan 0.000 0.494 112 G N -1.743 106.988 108.800 -0.115 0.000 2.343 112 G HA2 0.514 4.426 3.960 -0.080 0.000 0.465 112 G HA3 0.514 4.426 3.960 -0.080 0.000 0.465 112 G C -1.209 173.637 174.900 -0.090 0.000 1.282 112 G CA -0.128 44.915 45.100 -0.095 0.000 0.996 112 G HN 1.829 nan 8.290 nan 0.000 0.521 113 L N -0.368 120.815 121.223 -0.066 0.000 2.526 113 L HA 0.736 5.028 4.340 -0.080 0.000 0.263 113 L C -0.230 176.626 176.870 -0.025 0.000 0.943 113 L CA -0.452 54.360 54.840 -0.047 0.000 0.859 113 L CB 2.022 44.050 42.059 -0.052 0.000 1.313 113 L HN 0.635 nan 8.230 nan 0.000 0.406 114 D N 3.504 123.900 120.400 -0.007 0.000 2.525 114 D HA 0.207 4.799 4.640 -0.080 0.000 0.248 114 D C -0.067 176.243 176.300 0.017 0.000 1.000 114 D CA 0.747 54.751 54.000 0.007 0.000 0.923 114 D CB 0.739 41.550 40.800 0.018 0.000 1.101 114 D HN 0.438 nan 8.370 nan 0.000 0.493 115 M N 1.191 120.804 119.600 0.021 0.000 2.393 115 M HA 0.354 4.786 4.480 -0.080 0.000 0.299 115 M C -2.079 174.232 176.300 0.019 0.000 1.103 115 M CA -0.844 54.469 55.300 0.021 0.000 0.910 115 M CB 2.811 35.427 32.600 0.026 0.000 1.659 115 M HN -0.159 nan 8.290 nan 0.000 0.445 116 L N 6.675 127.905 121.223 0.011 0.000 2.316 116 L HA 0.619 4.912 4.340 -0.080 0.000 0.280 116 L C -1.682 175.168 176.870 -0.032 0.000 1.006 116 L CA -0.107 54.737 54.840 0.006 0.000 0.836 116 L CB 1.135 43.202 42.059 0.014 0.000 1.221 116 L HN 0.648 nan 8.230 nan 0.000 0.418 117 I N 6.461 127.010 120.570 -0.035 0.000 2.312 117 I HA 0.296 4.418 4.170 -0.080 0.000 0.290 117 I C -0.680 175.353 176.117 -0.140 0.000 1.008 117 I CA -0.498 60.754 61.300 -0.081 0.000 1.226 117 I CB 1.169 39.141 38.000 -0.047 0.000 1.371 117 I HN 0.470 nan 8.210 nan 0.000 0.468 118 L N 7.013 128.067 121.223 -0.282 0.000 2.264 118 L HA 0.374 4.666 4.340 -0.080 0.000 0.287 118 L C 0.884 177.481 176.870 -0.456 0.000 1.039 118 L CA -0.093 54.396 54.840 -0.586 0.000 0.829 118 L CB 0.696 42.092 42.059 -1.105 0.000 1.211 118 L HN 0.682 nan 8.230 nan 0.000 0.427 119 N N 1.682 120.235 118.700 -0.244 0.000 2.272 119 N HA -0.059 4.633 4.740 -0.080 0.000 0.228 119 N C 0.431 175.970 175.510 0.049 0.000 1.206 119 N CA -0.231 52.792 53.050 -0.046 0.000 0.855 119 N CB 0.495 38.964 38.487 -0.030 0.000 1.248 119 N HN 0.762 nan 8.380 nan 0.000 0.476 120 H N 1.417 120.545 119.070 0.096 0.000 2.836 120 H HA 0.458 4.967 4.556 -0.079 0.000 0.368 120 H C 0.608 176.061 175.328 0.208 0.000 1.164 120 H CA 0.142 56.265 56.048 0.125 0.000 1.425 120 H CB 0.480 30.291 29.762 0.081 0.000 1.414 120 H HN 0.212 nan 8.280 nan 0.000 0.614 121 I N -2.476 118.233 120.570 0.233 0.000 3.093 121 I HA 0.393 4.515 4.170 -0.080 0.000 0.308 121 I C -0.535 175.700 176.117 0.196 0.000 1.303 121 I CA -1.302 60.105 61.300 0.178 0.000 0.975 121 I CB 2.297 40.409 38.000 0.187 0.000 1.286 121 I HN 0.694 nan 8.210 nan 0.000 0.459 122 T N 1.705 116.365 114.554 0.178 0.000 2.910 122 T HA 0.261 4.563 4.350 -0.080 0.000 0.293 122 T C 0.085 174.873 174.700 0.146 0.000 1.015 122 T CA -0.302 61.893 62.100 0.158 0.000 1.094 122 T CB 0.065 69.027 68.868 0.156 0.000 0.968 122 T HN 0.614 nan 8.240 nan 0.000 0.521 123 N N 3.101 121.867 118.700 0.109 0.000 2.365 123 N HA 0.124 4.816 4.740 -0.080 0.000 0.265 123 N C -0.153 175.418 175.510 0.102 0.000 1.288 123 N CA 0.444 53.539 53.050 0.074 0.000 0.869 123 N CB 0.599 39.111 38.487 0.042 0.000 1.071 123 N HN 0.619 nan 8.380 nan 0.000 0.480 124 T N -0.479 114.117 114.554 0.070 0.000 2.900 124 T HA 0.653 4.955 4.350 -0.080 0.000 0.303 124 T C -0.981 173.709 174.700 -0.017 0.000 1.142 124 T CA -0.692 61.462 62.100 0.090 0.000 1.007 124 T CB 0.721 69.715 68.868 0.210 0.000 1.156 124 T HN 0.472 nan 8.240 nan 0.000 0.490 125 S N 3.111 118.783 115.700 -0.046 0.000 2.627 125 S HA 0.723 5.145 4.470 -0.080 0.000 0.283 125 S C -0.719 173.856 174.600 -0.041 0.000 1.127 125 S CA -1.078 57.088 58.200 -0.057 0.000 0.863 125 S CB 0.897 64.061 63.200 -0.061 0.000 1.121 125 S HN 0.789 nan 8.310 nan 0.000 0.479 126 L N 2.410 123.612 121.223 -0.035 0.000 2.455 126 L HA 0.442 4.735 4.340 -0.080 0.000 0.272 126 L C -0.070 176.796 176.870 -0.007 0.000 1.174 126 L CA -0.020 54.815 54.840 -0.008 0.000 0.869 126 L CB -0.345 41.713 42.059 -0.002 0.000 1.130 126 L HN 0.667 nan 8.230 nan 0.000 0.474 127 N N 2.760 121.465 118.700 0.007 0.000 2.815 127 N HA 0.337 5.029 4.740 -0.080 0.000 0.253 127 N C -1.043 174.448 175.510 -0.032 0.000 1.202 127 N CA -0.667 52.372 53.050 -0.018 0.000 0.925 127 N CB 1.921 40.387 38.487 -0.036 0.000 1.622 127 N HN 0.365 nan 8.380 nan 0.000 0.497 128 L N 1.273 122.431 121.223 -0.109 0.000 2.453 128 L HA 0.274 4.567 4.340 -0.080 0.000 0.272 128 L C 0.522 177.164 176.870 -0.380 0.000 1.182 128 L CA -0.187 54.527 54.840 -0.210 0.000 0.858 128 L CB 0.024 41.914 42.059 -0.282 0.000 1.120 128 L HN 0.482 nan 8.230 nan 0.000 0.474 129 F N 2.993 122.760 119.950 -0.305 0.000 2.456 129 F HA 0.149 4.629 4.527 -0.078 0.000 0.358 129 F C 0.976 176.587 175.800 -0.316 0.000 1.095 129 F CA 0.334 58.202 58.000 -0.221 0.000 1.216 129 F CB 0.298 39.257 39.000 -0.069 0.000 1.125 129 F HN 0.435 nan 8.300 nan 0.000 0.549 130 H N 2.997 121.608 119.070 -0.765 0.000 2.074 130 H HA 0.161 4.670 4.556 -0.079 0.000 0.198 130 H C 0.250 175.109 175.328 -0.782 0.000 0.938 130 H CA 0.808 56.540 56.048 -0.528 0.000 1.125 130 H CB 0.292 29.891 29.762 -0.272 0.000 1.195 130 H HN 0.652 nan 8.280 nan 0.000 0.430 131 D N -0.307 119.723 120.400 -0.615 0.000 2.783 131 D HA -0.008 4.584 4.640 -0.080 0.000 0.306 131 D C -0.497 175.677 176.300 -0.210 0.000 1.633 131 D CA -0.165 53.607 54.000 -0.380 0.000 0.796 131 D CB -0.500 40.230 40.800 -0.117 0.000 1.230 131 D HN -0.032 nan 8.370 nan 0.000 0.441 132 D N 1.244 121.475 120.400 -0.282 0.000 2.558 132 D HA 0.226 4.818 4.640 -0.080 0.000 0.221 132 D C 1.336 177.800 176.300 0.273 0.000 1.143 132 D CA -0.294 53.748 54.000 0.068 0.000 1.010 132 D CB 0.079 40.940 40.800 0.101 0.000 1.068 132 D HN 0.248 nan 8.370 nan 0.000 0.511 133 I N 1.151 121.861 120.570 0.233 0.000 2.394 133 I HA -0.227 3.895 4.170 -0.080 0.000 0.251 133 I C 1.718 177.918 176.117 0.138 0.000 1.136 133 I CA 0.624 62.043 61.300 0.199 0.000 1.425 133 I CB -0.156 37.906 38.000 0.103 0.000 1.079 133 I HN 0.362 nan 8.210 nan 0.000 0.425 134 H N -0.558 118.586 119.070 0.123 0.000 2.352 134 H HA -0.244 4.264 4.556 -0.080 0.000 0.299 134 H C 2.314 177.732 175.328 0.151 0.000 1.097 134 H CA 2.162 58.277 56.048 0.111 0.000 1.311 134 H CB -0.217 29.602 29.762 0.095 0.000 1.377 134 H HN 0.380 nan 8.280 nan 0.000 0.504 135 H N -0.113 119.088 119.070 0.218 0.000 2.357 135 H HA -0.086 4.423 4.556 -0.078 0.000 0.301 135 H C 2.087 177.500 175.328 0.142 0.000 1.082 135 H CA 1.390 57.534 56.048 0.161 0.000 1.342 135 H CB 0.138 29.988 29.762 0.147 0.000 1.389 135 H HN 0.177 nan 8.280 nan 0.000 0.511 136 V N 1.243 121.177 119.914 0.034 0.000 2.343 136 V HA -0.234 3.838 4.120 -0.080 0.000 0.247 136 V C 2.744 178.809 176.094 -0.048 0.000 1.051 136 V CA 2.025 64.292 62.300 -0.056 0.000 1.036 136 V CB -0.652 31.184 31.823 0.022 0.000 0.654 136 V HN 0.360 nan 8.190 nan 0.000 0.451 137 R N 0.245 120.751 120.500 0.009 0.000 2.066 137 R HA -0.189 4.103 4.340 -0.080 0.000 0.232 137 R C 2.484 178.798 176.300 0.024 0.000 1.131 137 R CA 1.929 58.035 56.100 0.010 0.000 0.955 137 R CB -0.230 30.072 30.300 0.003 0.000 0.851 137 R HN 0.482 nan 8.270 nan 0.000 0.432 138 K N -0.138 120.292 120.400 0.051 0.000 2.057 138 K HA -0.100 4.172 4.320 -0.080 0.000 0.207 138 K C 1.991 178.613 176.600 0.035 0.000 1.049 138 K CA 1.837 58.166 56.287 0.070 0.000 0.931 138 K CB -0.010 32.570 32.500 0.133 0.000 0.714 138 K HN 0.080 nan 8.250 nan 0.000 0.440 139 S N 0.893 116.566 115.700 -0.045 0.000 2.359 139 S HA -0.174 4.248 4.470 -0.080 0.000 0.223 139 S C 1.887 176.475 174.600 -0.021 0.000 1.039 139 S CA 1.568 59.730 58.200 -0.063 0.000 1.042 139 S CB -0.184 62.907 63.200 -0.182 0.000 0.915 139 S HN 0.305 nan 8.310 nan 0.000 0.439 140 M N 1.214 120.805 119.600 -0.016 0.000 2.213 140 M HA -0.043 4.389 4.480 -0.080 0.000 0.263 140 M C 2.024 178.383 176.300 0.098 0.000 1.062 140 M CA 1.275 56.603 55.300 0.047 0.000 1.105 140 M CB -1.260 31.362 32.600 0.037 0.000 1.385 140 M HN 0.283 nan 8.290 nan 0.000 0.417 141 E N -0.194 120.044 120.200 0.063 0.000 2.028 141 E HA -0.073 4.229 4.350 -0.080 0.000 0.190 141 E C 2.306 178.952 176.600 0.077 0.000 0.984 141 E CA 1.137 57.574 56.400 0.063 0.000 0.800 141 E CB -0.330 29.406 29.700 0.060 0.000 0.758 141 E HN 0.326 nan 8.360 nan 0.000 0.448 142 V N 2.441 122.411 119.914 0.095 0.000 2.379 142 V HA -0.167 3.905 4.120 -0.080 0.000 0.245 142 V C 1.569 177.736 176.094 0.121 0.000 1.044 142 V CA 1.579 63.980 62.300 0.168 0.000 1.036 142 V CB -0.440 31.491 31.823 0.180 0.000 0.664 142 V HN 0.160 nan 8.190 nan 0.000 0.453 143 N N -1.311 117.367 118.700 -0.037 0.000 2.422 143 N HA 0.067 4.759 4.740 -0.080 0.000 0.181 143 N C 1.133 176.321 175.510 -0.537 0.000 1.080 143 N CA 0.669 53.540 53.050 -0.298 0.000 0.893 143 N CB 0.328 38.694 38.487 -0.200 0.000 0.973 143 N HN 0.573 nan 8.380 nan 0.000 0.456 144 F N -0.050 119.675 119.950 -0.375 0.000 2.182 144 F HA 0.263 4.736 4.527 -0.090 0.000 0.254 144 F C 1.600 177.323 175.800 -0.128 0.000 0.972 144 F CA -0.171 57.648 58.000 -0.302 0.000 1.182 144 F CB -0.483 38.397 39.000 -0.200 0.000 1.382 144 F HN -0.272 nan 8.300 nan 0.000 0.718 145 L N 1.405 122.401 121.223 -0.378 0.000 2.013 145 L HA -0.209 4.083 4.340 -0.080 0.000 0.212 145 L C 2.737 179.478 176.870 -0.215 0.000 1.073 145 L CA 2.599 57.190 54.840 -0.415 0.000 0.753 145 L CB -1.665 40.314 42.059 -0.134 0.000 0.890 145 L HN 0.546 nan 8.230 nan 0.000 0.432 146 S N -1.618 114.085 115.700 0.006 0.000 2.419 146 S HA -0.227 4.195 4.470 -0.080 0.000 0.233 146 S C 2.001 176.747 174.600 0.243 0.000 1.016 146 S CA 0.872 59.164 58.200 0.154 0.000 0.974 146 S CB -0.739 62.643 63.200 0.302 0.000 0.786 146 S HN 0.380 nan 8.310 nan 0.000 0.492 147 Y N 2.117 122.400 120.300 -0.027 0.000 2.242 147 Y HA 0.029 4.528 4.550 -0.086 0.000 0.291 147 Y C 2.784 178.734 175.900 0.084 0.000 1.137 147 Y CA -0.093 58.032 58.100 0.042 0.000 1.181 147 Y CB -1.138 37.346 38.460 0.041 0.000 0.989 147 Y HN 0.140 nan 8.280 nan 0.000 0.527 148 V N -1.029 118.868 119.914 -0.029 0.000 2.295 148 V HA -0.272 3.800 4.120 -0.080 0.000 0.246 148 V C 2.352 178.403 176.094 -0.071 0.000 1.049 148 V CA 1.700 63.850 62.300 -0.251 0.000 1.024 148 V CB -1.169 30.189 31.823 -0.775 0.000 0.648 148 V HN 0.202 nan 8.190 nan 0.000 0.447 149 V N -0.140 119.740 119.914 -0.058 0.000 2.343 149 V HA -0.257 3.815 4.120 -0.080 0.000 0.247 149 V C 2.333 178.453 176.094 0.044 0.000 1.051 149 V CA 1.979 64.276 62.300 -0.004 0.000 1.036 149 V CB -0.641 31.184 31.823 0.004 0.000 0.654 149 V HN 0.437 nan 8.190 nan 0.000 0.451 150 L N -0.373 120.899 121.223 0.082 0.000 2.083 150 L HA -0.163 4.129 4.340 -0.080 0.000 0.209 150 L C 2.631 179.558 176.870 0.095 0.000 1.083 150 L CA 1.897 56.792 54.840 0.092 0.000 0.752 150 L CB -0.950 41.171 42.059 0.104 0.000 0.899 150 L HN 0.324 nan 8.230 nan 0.000 0.433 151 T N -0.735 113.904 114.554 0.141 0.000 2.777 151 T HA -0.140 4.163 4.350 -0.080 0.000 0.266 151 T C 2.024 176.810 174.700 0.142 0.000 1.040 151 T CA 1.269 63.483 62.100 0.190 0.000 1.141 151 T CB -0.148 68.933 68.868 0.355 0.000 0.868 151 T HN 0.041 nan 8.240 nan 0.000 0.444 152 V N 1.815 121.791 119.914 0.104 0.000 2.287 152 V HA -0.207 3.865 4.120 -0.080 0.000 0.248 152 V C 2.883 179.005 176.094 0.046 0.000 1.053 152 V CA 1.826 64.171 62.300 0.075 0.000 1.027 152 V CB -1.187 30.664 31.823 0.048 0.000 0.646 152 V HN 0.533 nan 8.190 nan 0.000 0.447 153 A N -0.391 122.448 122.820 0.031 0.000 1.972 153 A HA -0.051 4.221 4.320 -0.080 0.000 0.219 153 A C 2.270 179.850 177.584 -0.007 0.000 1.169 153 A CA 2.072 54.110 52.037 0.001 0.000 0.635 153 A CB -0.526 18.465 19.000 -0.013 0.000 0.810 153 A HN 0.601 nan 8.150 nan 0.000 0.446 154 A N -1.326 121.503 122.820 0.015 0.000 2.095 154 A HA 0.301 4.573 4.320 -0.080 0.000 0.212 154 A C 1.892 179.484 177.584 0.013 0.000 1.162 154 A CA 0.896 52.935 52.037 0.004 0.000 0.753 154 A CB -0.372 18.642 19.000 0.022 0.000 0.840 154 A HN 0.456 nan 8.150 nan 0.000 0.468 155 L N 0.801 122.046 121.223 0.037 0.000 2.013 155 L HA -0.081 4.211 4.340 -0.080 0.000 0.212 155 L C -0.761 176.099 176.870 -0.016 0.000 1.073 155 L CA 2.467 57.324 54.840 0.028 0.000 0.753 155 L CB -1.212 40.883 42.059 0.059 0.000 0.890 155 L HN 0.151 nan 8.230 nan 0.000 0.432 156 P HA -0.213 nan 4.420 nan 0.000 0.214 156 P C 2.081 179.358 177.300 -0.038 0.000 1.163 156 P CA 1.881 64.960 63.100 -0.034 0.000 0.889 156 P CB -0.094 31.587 31.700 -0.031 0.000 0.790 157 M N -1.627 117.950 119.600 -0.038 0.000 2.086 157 M HA -0.144 4.288 4.480 -0.080 0.000 0.261 157 M C 2.122 178.401 176.300 -0.035 0.000 1.067 157 M CA 1.772 57.047 55.300 -0.043 0.000 1.116 157 M CB -0.948 31.621 32.600 -0.052 0.000 1.348 157 M HN -0.086 nan 8.290 nan 0.000 0.407 158 L N -0.279 120.930 121.223 -0.025 0.000 2.131 158 L HA -0.232 4.060 4.340 -0.080 0.000 0.210 158 L C 2.306 179.156 176.870 -0.033 0.000 1.092 158 L CA 1.301 56.131 54.840 -0.017 0.000 0.759 158 L CB -0.614 41.450 42.059 0.008 0.000 0.903 158 L HN 0.287 nan 8.230 nan 0.000 0.435 159 K N -0.270 120.100 120.400 -0.051 0.000 2.097 159 K HA -0.157 4.116 4.320 -0.080 0.000 0.205 159 K C 2.118 178.688 176.600 -0.051 0.000 1.050 159 K CA 1.029 57.275 56.287 -0.068 0.000 0.938 159 K CB -0.050 32.399 32.500 -0.085 0.000 0.718 159 K HN 0.362 nan 8.250 nan 0.000 0.442 160 Q N -0.026 119.748 119.800 -0.043 0.000 2.291 160 Q HA -0.078 4.214 4.340 -0.080 0.000 0.205 160 Q C 1.487 177.468 176.000 -0.032 0.000 0.970 160 Q CA 1.493 57.274 55.803 -0.038 0.000 0.876 160 Q CB 0.218 28.933 28.738 -0.039 0.000 0.935 160 Q HN 0.284 nan 8.270 nan 0.000 0.455 161 S N -0.847 114.836 115.700 -0.029 0.000 2.559 161 S HA 0.087 4.509 4.470 -0.080 0.000 0.226 161 S C 0.134 174.725 174.600 -0.015 0.000 1.000 161 S CA -0.545 57.643 58.200 -0.021 0.000 0.948 161 S CB 0.227 63.416 63.200 -0.019 0.000 0.870 161 S HN 0.238 nan 8.310 nan 0.000 0.497 162 N N 2.238 120.925 118.700 -0.021 0.000 2.698 162 N HA -0.128 4.564 4.740 -0.080 0.000 0.258 162 N C 0.498 176.007 175.510 -0.001 0.000 0.978 162 N CA 1.007 54.047 53.050 -0.017 0.000 0.777 162 N CB -1.489 36.990 38.487 -0.014 0.000 0.907 162 N HN 0.714 nan 8.380 nan 0.000 0.543 163 G N -0.860 107.940 108.800 0.001 0.000 2.630 163 G HA2 0.642 4.554 3.960 -0.080 0.000 0.223 163 G HA3 0.642 4.554 3.960 -0.080 0.000 0.223 163 G C -0.363 174.555 174.900 0.029 0.000 1.434 163 G CA -0.160 44.949 45.100 0.014 0.000 1.057 163 G HN 0.244 nan 8.290 nan 0.000 0.570 164 S N -1.263 114.458 115.700 0.034 0.000 2.546 164 S HA 0.544 4.967 4.470 -0.080 0.000 0.274 164 S C -0.969 173.655 174.600 0.040 0.000 1.121 164 S CA -0.356 57.870 58.200 0.043 0.000 0.887 164 S CB 1.796 65.013 63.200 0.027 0.000 1.094 164 S HN 0.454 nan 8.310 nan 0.000 0.474 165 I N 2.069 122.669 120.570 0.051 0.000 2.378 165 I HA 0.487 4.609 4.170 -0.080 0.000 0.291 165 I C -1.006 175.087 176.117 -0.040 0.000 0.992 165 I CA -0.856 60.458 61.300 0.023 0.000 1.154 165 I CB 1.685 39.744 38.000 0.097 0.000 1.315 165 I HN 0.254 nan 8.210 nan 0.000 0.448 166 V N 7.161 127.021 119.914 -0.089 0.000 2.417 166 V HA 0.409 4.481 4.120 -0.080 0.000 0.291 166 V C -0.160 175.818 176.094 -0.193 0.000 1.024 166 V CA -0.694 61.534 62.300 -0.121 0.000 0.861 166 V CB 2.052 33.818 31.823 -0.096 0.000 0.985 166 V HN 0.385 nan 8.190 nan 0.000 0.436 167 V N 5.664 125.449 119.914 -0.215 0.000 2.409 167 V HA 0.408 4.480 4.120 -0.080 0.000 0.291 167 V C -0.103 175.917 176.094 -0.122 0.000 1.020 167 V CA -0.596 61.559 62.300 -0.241 0.000 0.848 167 V CB 1.962 33.533 31.823 -0.420 0.000 0.990 167 V HN 0.631 nan 8.190 nan 0.000 0.430 168 V N 4.435 124.317 119.914 -0.054 0.000 2.465 168 V HA 0.616 4.688 4.120 -0.080 0.000 0.279 168 V C 0.388 176.475 176.094 -0.011 0.000 1.045 168 V CA 0.355 62.635 62.300 -0.034 0.000 0.938 168 V CB 1.399 33.209 31.823 -0.022 0.000 0.986 168 V HN 0.938 nan 8.190 nan 0.000 0.467 169 S N 3.149 118.825 115.700 -0.039 0.000 2.911 169 S HA 0.846 5.269 4.470 -0.080 0.000 0.319 169 S C -0.589 173.993 174.600 -0.030 0.000 1.154 169 S CA -0.398 57.765 58.200 -0.061 0.000 0.857 169 S CB 2.209 65.355 63.200 -0.089 0.000 1.279 169 S HN 0.746 nan 8.310 nan 0.000 0.593 170 S N 0.404 116.077 115.700 -0.044 0.000 2.651 170 S HA 0.473 4.895 4.470 -0.080 0.000 0.279 170 S C 0.748 175.338 174.600 -0.016 0.000 1.148 170 S CA -0.757 57.447 58.200 0.008 0.000 0.837 170 S CB 1.122 64.377 63.200 0.092 0.000 1.138 170 S HN 0.663 nan 8.310 nan 0.000 0.478 171 L N 1.254 122.475 121.223 -0.002 0.000 2.012 171 L HA -0.156 4.136 4.340 -0.080 0.000 0.210 171 L C 2.248 179.127 176.870 0.015 0.000 1.073 171 L CA 2.025 56.859 54.840 -0.009 0.000 0.748 171 L CB -0.613 41.427 42.059 -0.032 0.000 0.891 171 L HN 0.948 nan 8.230 nan 0.000 0.431 172 A N -0.855 121.995 122.820 0.050 0.000 2.248 172 A HA -0.010 4.263 4.320 -0.080 0.000 0.210 172 A C 1.751 179.440 177.584 0.175 0.000 1.174 172 A CA 1.091 53.230 52.037 0.169 0.000 0.750 172 A CB -0.736 18.397 19.000 0.221 0.000 0.780 172 A HN 0.545 nan 8.150 nan 0.000 0.478 173 G N -1.803 106.957 108.800 -0.067 0.000 3.277 173 G HA2 0.248 4.160 3.960 -0.080 0.000 0.243 173 G HA3 0.248 4.160 3.960 -0.080 0.000 0.243 173 G C 1.107 175.509 174.900 -0.830 0.000 1.107 173 G CA -0.008 44.884 45.100 -0.346 0.000 0.771 173 G HN 0.273 nan 8.290 nan 0.000 0.544 174 K N -0.298 119.766 120.400 -0.560 0.000 2.511 174 K HA 0.230 4.502 4.320 -0.080 0.000 0.206 174 K C 0.496 176.984 176.600 -0.186 0.000 1.333 174 K CA 0.389 56.396 56.287 -0.466 0.000 0.957 174 K CB 1.302 33.694 32.500 -0.179 0.000 1.172 174 K HN 0.314 nan 8.250 nan 0.000 0.547 175 V N -1.865 118.085 119.914 0.059 0.000 3.102 175 V HA 0.846 4.919 4.120 -0.080 0.000 0.312 175 V C -0.594 175.742 176.094 0.404 0.000 1.135 175 V CA -1.392 61.058 62.300 0.249 0.000 1.022 175 V CB 1.657 33.567 31.823 0.145 0.000 1.056 175 V HN 0.049 nan 8.190 nan 0.000 0.436 176 A N 1.590 124.583 122.820 0.289 0.000 2.388 176 A HA 0.738 5.010 4.320 -0.080 0.000 0.257 176 A C -0.991 176.734 177.584 0.234 0.000 1.095 176 A CA -0.214 51.942 52.037 0.198 0.000 0.791 176 A CB 0.162 19.200 19.000 0.064 0.000 1.029 176 A HN 1.460 nan 8.150 nan 0.000 0.489 177 Y N 2.876 123.223 120.300 0.078 0.000 2.396 177 Y HA 0.483 4.985 4.550 -0.080 0.000 0.332 177 Y C -2.365 173.559 175.900 0.040 0.000 1.034 177 Y CA -1.776 56.361 58.100 0.061 0.000 1.057 177 Y CB 2.286 40.796 38.460 0.083 0.000 1.220 177 Y HN 0.598 nan 8.280 nan 0.000 0.440 178 P HA 0.224 nan 4.420 nan 0.000 0.274 178 P C -0.147 177.209 177.300 0.094 0.000 1.231 178 P CA 0.171 63.255 63.100 -0.028 0.000 0.790 178 P CB 1.364 32.990 31.700 -0.123 0.000 0.951 179 M N -1.135 118.518 119.600 0.088 0.000 2.995 179 M HA -0.191 4.242 4.480 -0.080 0.000 0.207 179 M C 0.451 176.831 176.300 0.134 0.000 0.593 179 M CA 1.361 56.720 55.300 0.099 0.000 0.791 179 M CB -2.040 30.616 32.600 0.094 0.000 2.827 179 M HN 0.255 nan 8.290 nan 0.000 0.293 180 V N -2.728 117.297 119.914 0.185 0.000 2.804 180 V HA 0.782 4.854 4.120 -0.080 0.000 0.360 180 V C 1.299 177.517 176.094 0.207 0.000 1.282 180 V CA 0.263 62.680 62.300 0.195 0.000 1.274 180 V CB 0.149 32.089 31.823 0.195 0.000 1.415 180 V HN 0.354 nan 8.190 nan 0.000 0.610 181 A N 1.568 124.467 122.820 0.131 0.000 1.858 181 A HA 0.129 4.401 4.320 -0.080 0.000 0.216 181 A C 2.411 179.982 177.584 -0.022 0.000 1.190 181 A CA 2.223 54.272 52.037 0.020 0.000 0.617 181 A CB -0.734 18.232 19.000 -0.056 0.000 0.827 181 A HN 1.173 nan 8.150 nan 0.000 0.443 182 A N -1.458 121.370 122.820 0.015 0.000 1.877 182 A HA -0.138 4.134 4.320 -0.080 0.000 0.216 182 A C 2.181 179.755 177.584 -0.017 0.000 1.186 182 A CA 1.780 53.779 52.037 -0.062 0.000 0.620 182 A CB -0.924 17.979 19.000 -0.162 0.000 0.822 182 A HN 0.787 nan 8.150 nan 0.000 0.443 183 Y N 0.721 120.992 120.300 -0.049 0.000 2.145 183 Y HA -0.190 4.315 4.550 -0.076 0.000 0.286 183 Y C 2.895 178.795 175.900 0.001 0.000 1.145 183 Y CA 1.925 60.012 58.100 -0.022 0.000 1.148 183 Y CB -0.502 37.973 38.460 0.025 0.000 0.981 183 Y HN 0.319 nan 8.280 nan 0.000 0.507 184 S N 0.092 115.852 115.700 0.100 0.000 2.368 184 S HA -0.209 4.213 4.470 -0.080 0.000 0.225 184 S C 2.302 176.929 174.600 0.045 0.000 1.030 184 S CA 1.337 59.594 58.200 0.096 0.000 0.999 184 S CB -0.941 62.359 63.200 0.165 0.000 0.844 184 S HN 0.663 nan 8.310 nan 0.000 0.459 185 A N 1.356 124.123 122.820 -0.088 0.000 1.892 185 A HA -0.142 4.130 4.320 -0.080 0.000 0.218 185 A C 2.500 180.002 177.584 -0.138 0.000 1.188 185 A CA 2.675 54.618 52.037 -0.156 0.000 0.631 185 A CB -1.365 17.523 19.000 -0.187 0.000 0.822 185 A HN 0.881 nan 8.150 nan 0.000 0.447 186 S N -1.041 114.564 115.700 -0.159 0.000 2.406 186 S HA -0.065 4.357 4.470 -0.080 0.000 0.228 186 S C 1.810 176.293 174.600 -0.195 0.000 1.020 186 S CA 1.143 59.230 58.200 -0.189 0.000 0.965 186 S CB -0.123 62.980 63.200 -0.163 0.000 0.798 186 S HN 0.446 nan 8.310 nan 0.000 0.488 187 K N 0.831 121.098 120.400 -0.222 0.000 2.116 187 K HA 0.219 4.491 4.320 -0.080 0.000 0.203 187 K C 1.660 178.209 176.600 -0.084 0.000 1.052 187 K CA 0.671 56.833 56.287 -0.209 0.000 0.952 187 K CB -0.836 31.458 32.500 -0.343 0.000 0.729 187 K HN 0.469 nan 8.250 nan 0.000 0.446 188 F N 1.781 121.628 119.950 -0.173 0.000 2.095 188 F HA -0.263 4.217 4.527 -0.079 0.000 0.298 188 F C 2.475 178.188 175.800 -0.145 0.000 1.104 188 F CA 1.505 59.429 58.000 -0.127 0.000 1.232 188 F CB -0.430 38.494 39.000 -0.126 0.000 0.987 188 F HN 0.037 nan 8.300 nan 0.000 0.475 189 A N 0.093 122.872 122.820 -0.069 0.000 1.940 189 A HA -0.183 4.089 4.320 -0.080 0.000 0.219 189 A C 2.180 179.686 177.584 -0.130 0.000 1.176 189 A CA 1.550 53.376 52.037 -0.351 0.000 0.631 189 A CB -1.120 17.300 19.000 -0.966 0.000 0.814 189 A HN 0.429 nan 8.150 nan 0.000 0.446 190 L N -0.652 120.622 121.223 0.085 0.000 2.083 190 L HA -0.199 4.093 4.340 -0.080 0.000 0.209 190 L C 2.448 179.537 176.870 0.365 0.000 1.083 190 L CA 1.618 56.707 54.840 0.415 0.000 0.752 190 L CB -0.529 41.654 42.059 0.208 0.000 0.899 190 L HN 0.417 nan 8.230 nan 0.000 0.433 191 D N 0.121 120.598 120.400 0.129 0.000 2.077 191 D HA -0.133 4.460 4.640 -0.080 0.000 0.196 191 D C 2.116 178.482 176.300 0.109 0.000 0.986 191 D CA 1.547 55.591 54.000 0.073 0.000 0.829 191 D CB -0.266 40.489 40.800 -0.074 0.000 0.983 191 D HN 0.167 nan 8.370 nan 0.000 0.453 192 G N -0.256 108.592 108.800 0.080 0.000 2.529 192 G HA2 -0.327 3.585 3.960 -0.080 0.000 0.219 192 G HA3 -0.327 3.585 3.960 -0.080 0.000 0.219 192 G C 1.719 176.665 174.900 0.078 0.000 1.177 192 G CA 0.973 46.109 45.100 0.062 0.000 0.773 192 G HN 0.375 nan 8.290 nan 0.000 0.573 193 F N 0.365 120.343 119.950 0.046 0.000 2.075 193 F HA 0.082 4.594 4.527 -0.025 0.000 0.297 193 F C 2.367 178.065 175.800 -0.171 0.000 1.113 193 F CA 1.504 59.487 58.000 -0.028 0.000 1.218 193 F CB -0.137 38.923 39.000 0.099 0.000 0.984 193 F HN 0.117 nan 8.300 nan 0.000 0.472 194 F N -0.393 119.675 119.950 0.196 0.000 2.367 194 F HA -0.090 4.384 4.527 -0.089 0.000 0.298 194 F C 2.562 178.304 175.800 -0.096 0.000 1.094 194 F CA 1.156 59.181 58.000 0.043 0.000 1.409 194 F CB -0.911 38.170 39.000 0.136 0.000 1.064 194 F HN -0.159 nan 8.300 nan 0.000 0.528 195 S N -0.671 115.077 115.700 0.080 0.000 2.402 195 S HA -0.146 4.276 4.470 -0.080 0.000 0.229 195 S C 2.227 176.774 174.600 -0.089 0.000 1.021 195 S CA 1.384 59.587 58.200 0.006 0.000 0.974 195 S CB -0.332 62.881 63.200 0.022 0.000 0.800 195 S HN 0.267 nan 8.310 nan 0.000 0.484 196 S N 1.535 117.132 115.700 -0.172 0.000 2.371 196 S HA 0.104 4.526 4.470 -0.080 0.000 0.224 196 S C 1.775 176.178 174.600 -0.328 0.000 1.029 196 S CA 0.606 58.668 58.200 -0.231 0.000 0.978 196 S CB -0.254 62.787 63.200 -0.266 0.000 0.833 196 S HN 0.368 nan 8.310 nan 0.000 0.466 197 I N 1.832 122.095 120.570 -0.512 0.000 2.286 197 I HA -0.154 3.968 4.170 -0.080 0.000 0.248 197 I C 2.598 178.315 176.117 -0.666 0.000 1.115 197 I CA 1.171 62.078 61.300 -0.656 0.000 1.392 197 I CB -0.833 36.676 38.000 -0.818 0.000 1.065 197 I HN 0.308 nan 8.210 nan 0.000 0.418 198 R N 1.243 121.510 120.500 -0.388 0.000 2.081 198 R HA -0.180 4.112 4.340 -0.080 0.000 0.235 198 R C 2.307 178.552 176.300 -0.091 0.000 1.131 198 R CA 1.255 57.234 56.100 -0.201 0.000 0.960 198 R CB 0.070 30.333 30.300 -0.061 0.000 0.856 198 R HN 0.166 nan 8.270 nan 0.000 0.436 199 K N 1.049 121.392 120.400 -0.095 0.000 2.020 199 K HA -0.182 4.090 4.320 -0.080 0.000 0.212 199 K C 1.921 178.504 176.600 -0.027 0.000 1.050 199 K CA 1.877 58.135 56.287 -0.049 0.000 0.929 199 K CB -0.403 32.067 32.500 -0.051 0.000 0.714 199 K HN 0.456 nan 8.250 nan 0.000 0.443 200 E N -0.337 119.822 120.200 -0.068 0.000 2.153 200 E HA -0.182 4.120 4.350 -0.080 0.000 0.194 200 E C 1.981 178.692 176.600 0.185 0.000 0.988 200 E CA 0.927 57.335 56.400 0.012 0.000 0.811 200 E CB -0.216 29.460 29.700 -0.041 0.000 0.746 200 E HN 0.296 nan 8.360 nan 0.000 0.466 201 Y N 1.024 121.305 120.300 -0.031 0.000 2.314 201 Y HA -0.059 4.470 4.550 -0.035 0.000 0.293 201 Y C 2.572 178.463 175.900 -0.016 0.000 1.129 201 Y CA 0.315 58.405 58.100 -0.016 0.000 1.201 201 Y CB -0.525 37.933 38.460 -0.002 0.000 0.999 201 Y HN -0.051 nan 8.280 nan 0.000 0.541 202 S N -0.077 115.708 115.700 0.142 0.000 2.345 202 S HA -0.156 4.266 4.470 -0.080 0.000 0.220 202 S C 2.405 177.027 174.600 0.038 0.000 1.031 202 S CA 1.455 59.692 58.200 0.062 0.000 0.996 202 S CB -0.927 62.288 63.200 0.024 0.000 0.882 202 S HN 0.399 nan 8.310 nan 0.000 0.445 203 V N 2.196 122.131 119.914 0.036 0.000 2.231 203 V HA -0.143 3.929 4.120 -0.080 0.000 0.248 203 V C 1.895 178.003 176.094 0.022 0.000 1.054 203 V CA 2.224 64.536 62.300 0.021 0.000 1.015 203 V CB -1.463 30.370 31.823 0.016 0.000 0.638 203 V HN 0.568 nan 8.190 nan 0.000 0.444 204 S N -0.669 115.053 115.700 0.037 0.000 2.701 204 S HA 0.253 4.675 4.470 -0.080 0.000 0.220 204 S C 0.951 175.548 174.600 -0.004 0.000 0.954 204 S CA 0.243 58.454 58.200 0.018 0.000 0.936 204 S CB -0.628 62.587 63.200 0.025 0.000 0.777 204 S HN 0.710 nan 8.310 nan 0.000 0.518 205 R N -0.162 120.339 120.500 0.002 0.000 3.422 205 R HA -0.104 4.188 4.340 -0.080 0.000 0.267 205 R C -1.109 175.162 176.300 -0.048 0.000 1.074 205 R CA 0.464 56.555 56.100 -0.015 0.000 0.718 205 R CB -2.302 27.987 30.300 -0.017 0.000 1.157 205 R HN 0.389 nan 8.270 nan 0.000 0.440 206 V N 1.012 120.879 119.914 -0.078 0.000 2.432 206 V HA 0.062 4.134 4.120 -0.080 0.000 0.271 206 V C 1.220 177.242 176.094 -0.120 0.000 1.046 206 V CA -0.140 62.045 62.300 -0.192 0.000 0.945 206 V CB 1.485 32.993 31.823 -0.525 0.000 0.992 206 V HN 0.320 nan 8.190 nan 0.000 0.471 207 N N 4.044 122.685 118.700 -0.097 0.000 3.250 207 N HA 0.258 4.950 4.740 -0.080 0.000 0.307 207 N C -0.979 174.512 175.510 -0.032 0.000 1.355 207 N CA -0.170 52.855 53.050 -0.042 0.000 1.192 207 N CB 0.390 38.860 38.487 -0.029 0.000 1.478 207 N HN 0.477 nan 8.380 nan 0.000 0.543 208 V N 1.870 121.773 119.914 -0.019 0.000 2.409 208 V HA 0.178 4.250 4.120 -0.080 0.000 0.290 208 V C 0.109 176.291 176.094 0.146 0.000 1.017 208 V CA -0.864 61.460 62.300 0.040 0.000 0.841 208 V CB 1.385 33.206 31.823 -0.003 0.000 1.003 208 V HN 0.401 nan 8.190 nan 0.000 0.426 209 S N 5.769 121.531 115.700 0.104 0.000 2.585 209 S HA 0.692 5.114 4.470 -0.080 0.000 0.273 209 S C -0.437 174.235 174.600 0.120 0.000 1.339 209 S CA -0.415 57.847 58.200 0.104 0.000 1.028 209 S CB 0.997 64.232 63.200 0.058 0.000 0.906 209 S HN 0.519 nan 8.310 nan 0.000 0.528 210 I N 1.635 122.265 120.570 0.100 0.000 2.468 210 I HA 0.262 4.385 4.170 -0.080 0.000 0.285 210 I C -0.591 175.539 176.117 0.022 0.000 1.039 210 I CA -0.366 60.982 61.300 0.079 0.000 1.074 210 I CB 2.179 40.251 38.000 0.121 0.000 1.228 210 I HN 0.618 nan 8.210 nan 0.000 0.436 211 T N 6.917 121.457 114.554 -0.023 0.000 2.758 211 T HA 0.472 4.774 4.350 -0.080 0.000 0.285 211 T C -0.513 174.129 174.700 -0.097 0.000 0.981 211 T CA -0.360 61.702 62.100 -0.063 0.000 0.965 211 T CB 1.371 70.193 68.868 -0.077 0.000 0.927 211 T HN 0.230 nan 8.240 nan 0.000 0.448 212 L N 4.160 125.320 121.223 -0.105 0.000 2.272 212 L HA 0.535 4.827 4.340 -0.080 0.000 0.289 212 L C -0.683 176.085 176.870 -0.170 0.000 1.032 212 L CA -0.355 54.413 54.840 -0.120 0.000 0.810 212 L CB 0.293 42.305 42.059 -0.079 0.000 1.205 212 L HN 0.740 nan 8.230 nan 0.000 0.422 213 C N 4.560 123.772 119.300 -0.147 0.000 2.330 213 C HA 0.605 5.017 4.460 -0.080 0.000 0.344 213 C C 0.049 174.973 174.990 -0.109 0.000 1.273 213 C CA -1.012 57.914 59.018 -0.153 0.000 1.879 213 C CB 0.658 28.329 27.740 -0.116 0.000 2.376 213 C HN 0.550 nan 8.230 nan 0.000 0.534 214 V N 5.565 125.419 119.914 -0.099 0.000 2.334 214 V HA 0.394 4.466 4.120 -0.080 0.000 0.281 214 V C -0.122 176.014 176.094 0.070 0.000 1.016 214 V CA -0.125 62.180 62.300 0.008 0.000 0.832 214 V CB 0.777 32.669 31.823 0.115 0.000 0.999 214 V HN 0.701 nan 8.190 nan 0.000 0.439 215 L N 4.170 125.425 121.223 0.054 0.000 2.317 215 L HA 0.735 5.027 4.340 -0.080 0.000 0.281 215 L C 1.083 177.980 176.870 0.046 0.000 1.024 215 L CA -0.341 54.551 54.840 0.086 0.000 0.810 215 L CB 1.679 43.788 42.059 0.083 0.000 1.240 215 L HN 0.695 nan 8.230 nan 0.000 0.427 216 G N 1.680 110.495 108.800 0.025 0.000 2.494 216 G HA2 0.303 4.215 3.960 -0.080 0.000 0.270 216 G HA3 0.303 4.215 3.960 -0.080 0.000 0.270 216 G C -0.496 174.394 174.900 -0.017 0.000 1.423 216 G CA -0.721 44.359 45.100 -0.033 0.000 1.055 216 G HN 0.420 nan 8.290 nan 0.000 0.536 217 L N 0.531 121.726 121.223 -0.047 0.000 2.584 217 L HA 0.197 4.489 4.340 -0.080 0.000 0.272 217 L C -0.217 176.661 176.870 0.012 0.000 1.195 217 L CA 0.200 55.020 54.840 -0.033 0.000 0.920 217 L CB -0.195 41.837 42.059 -0.045 0.000 1.173 217 L HN 0.127 nan 8.230 nan 0.000 0.489 218 I N 4.114 124.701 120.570 0.029 0.000 2.530 218 I HA 0.231 4.353 4.170 -0.080 0.000 0.297 218 I C -0.164 175.973 176.117 0.033 0.000 1.011 218 I CA -0.763 60.574 61.300 0.063 0.000 1.107 218 I CB 1.617 39.664 38.000 0.078 0.000 1.285 218 I HN 0.583 nan 8.210 nan 0.000 0.436 219 D N 2.829 123.254 120.400 0.042 0.000 2.801 219 D HA 0.047 4.639 4.640 -0.080 0.000 0.232 219 D C 0.382 176.694 176.300 0.019 0.000 1.128 219 D CA -0.336 53.680 54.000 0.027 0.000 1.003 219 D CB -0.458 40.363 40.800 0.034 0.000 1.110 219 D HN 0.545 nan 8.370 nan 0.000 0.477 220 T N -2.954 111.606 114.554 0.010 0.000 2.918 220 T HA 0.253 4.556 4.350 -0.080 0.000 0.283 220 T C 1.145 175.844 174.700 -0.003 0.000 1.001 220 T CA -0.811 61.291 62.100 0.003 0.000 1.041 220 T CB 2.069 70.936 68.868 -0.001 0.000 1.028 220 T HN 0.117 nan 8.240 nan 0.000 0.511 221 E N 1.124 121.321 120.200 -0.004 0.000 2.045 221 E HA -0.220 4.082 4.350 -0.080 0.000 0.212 221 E C 2.278 178.870 176.600 -0.012 0.000 1.039 221 E CA 2.283 58.678 56.400 -0.007 0.000 0.860 221 E CB -0.789 28.905 29.700 -0.009 0.000 0.776 221 E HN 0.833 nan 8.360 nan 0.000 0.467 222 T N 1.097 115.642 114.554 -0.014 0.000 2.620 222 T HA -0.288 4.014 4.350 -0.080 0.000 0.267 222 T C 1.986 176.668 174.700 -0.031 0.000 1.044 222 T CA 1.729 63.817 62.100 -0.020 0.000 1.161 222 T CB -0.483 68.375 68.868 -0.016 0.000 0.862 222 T HN 0.343 nan 8.240 nan 0.000 0.438 223 A N 1.709 124.510 122.820 -0.032 0.000 1.873 223 A HA -0.042 4.230 4.320 -0.080 0.000 0.215 223 A C 2.383 179.943 177.584 -0.040 0.000 1.186 223 A CA 1.547 53.556 52.037 -0.047 0.000 0.616 223 A CB -0.600 18.374 19.000 -0.043 0.000 0.823 223 A HN 0.303 nan 8.150 nan 0.000 0.442 224 M N 0.707 120.293 119.600 -0.023 0.000 2.080 224 M HA -0.195 4.237 4.480 -0.080 0.000 0.260 224 M C 2.083 178.372 176.300 -0.017 0.000 1.068 224 M CA 2.284 57.574 55.300 -0.015 0.000 1.109 224 M CB -1.258 31.340 32.600 -0.004 0.000 1.342 224 M HN 0.689 nan 8.290 nan 0.000 0.405 225 K N 0.243 120.633 120.400 -0.018 0.000 2.057 225 K HA 0.032 4.305 4.320 -0.080 0.000 0.206 225 K C 2.040 178.625 176.600 -0.026 0.000 1.050 225 K CA 1.603 57.879 56.287 -0.018 0.000 0.935 225 K CB -0.712 31.779 32.500 -0.016 0.000 0.715 225 K HN 0.190 nan 8.250 nan 0.000 0.439 226 A N 1.805 124.603 122.820 -0.037 0.000 1.969 226 A HA -0.070 4.202 4.320 -0.080 0.000 0.218 226 A C 2.309 179.864 177.584 -0.049 0.000 1.169 226 A CA 1.616 53.625 52.037 -0.046 0.000 0.635 226 A CB -0.543 18.419 19.000 -0.063 0.000 0.810 226 A HN 0.319 nan 8.150 nan 0.000 0.445 227 V N -1.677 118.206 119.914 -0.052 0.000 3.621 227 V HA 0.184 4.256 4.120 -0.080 0.000 0.285 227 V C 0.837 176.895 176.094 -0.060 0.000 1.346 227 V CA 0.437 62.702 62.300 -0.059 0.000 1.104 227 V CB -0.966 30.816 31.823 -0.069 0.000 0.913 227 V HN 0.556 nan 8.190 nan 0.000 0.432 228 S N 1.193 116.873 115.700 -0.034 0.000 2.515 228 S HA 0.472 4.894 4.470 -0.080 0.000 0.285 228 S C 1.391 175.985 174.600 -0.010 0.000 1.265 228 S CA 0.683 58.875 58.200 -0.013 0.000 1.079 228 S CB 0.121 63.323 63.200 0.003 0.000 0.877 228 S HN 2.159 nan 8.310 nan 0.000 0.493 229 G N 3.076 111.883 108.800 0.012 0.000 2.199 229 G HA2 -0.253 3.660 3.960 -0.080 0.000 0.254 229 G HA3 -0.253 3.660 3.960 -0.080 0.000 0.254 229 G C 0.416 175.295 174.900 -0.036 0.000 0.982 229 G CA 0.432 45.575 45.100 0.072 0.000 0.632 229 G HN 0.711 nan 8.290 nan 0.000 0.529 230 I N -0.505 119.949 120.570 -0.192 0.000 3.341 230 I HA 0.320 4.442 4.170 -0.080 0.000 0.243 230 I C 1.578 177.427 176.117 -0.447 0.000 1.094 230 I CA 0.520 61.691 61.300 -0.214 0.000 1.507 230 I CB 0.033 37.981 38.000 -0.087 0.000 1.441 230 I HN 0.151 nan 8.210 nan 0.000 0.465 231 V N 1.141 120.850 119.914 -0.341 0.000 2.686 231 V HA 0.206 4.279 4.120 -0.080 0.000 0.295 231 V C -1.031 174.791 176.094 -0.452 0.000 1.057 231 V CA -0.173 61.963 62.300 -0.274 0.000 1.012 231 V CB 0.833 32.642 31.823 -0.023 0.000 1.006 231 V HN 0.388 nan 8.190 nan 0.000 0.477 232 H N 6.000 125.102 119.070 0.053 0.000 2.448 232 H HA 0.581 5.089 4.556 -0.079 0.000 0.237 232 H C -0.252 175.098 175.328 0.036 0.000 1.391 232 H CA -0.172 55.898 56.048 0.037 0.000 1.477 232 H CB 0.880 30.660 29.762 0.032 0.000 1.520 232 H HN 0.628 nan 8.280 nan 0.000 0.502 233 M N 0.814 120.473 119.600 0.098 0.000 2.619 233 M HA 0.262 4.694 4.480 -0.080 0.000 0.297 233 M C -0.709 175.614 176.300 0.038 0.000 1.229 233 M CA -0.977 54.358 55.300 0.059 0.000 0.860 233 M CB 2.616 35.233 32.600 0.029 0.000 1.741 233 M HN 0.289 nan 8.290 nan 0.000 0.462 234 Q N 1.723 121.536 119.800 0.020 0.000 2.286 234 Q HA 0.350 4.642 4.340 -0.080 0.000 0.265 234 Q C -0.765 175.231 176.000 -0.007 0.000 1.080 234 Q CA -0.098 55.711 55.803 0.009 0.000 0.906 234 Q CB 1.019 29.759 28.738 0.004 0.000 1.227 234 Q HN 0.723 nan 8.270 nan 0.000 0.409 235 A N 2.923 125.748 122.820 0.007 0.000 2.409 235 A HA 0.562 4.834 4.320 -0.080 0.000 0.262 235 A C -0.028 177.570 177.584 0.023 0.000 1.113 235 A CA -0.055 51.989 52.037 0.011 0.000 0.790 235 A CB 0.484 19.495 19.000 0.018 0.000 1.046 235 A HN 0.763 nan 8.150 nan 0.000 0.496 236 A N 3.970 126.813 122.820 0.039 0.000 2.271 236 A HA 0.757 5.029 4.320 -0.080 0.000 0.288 236 A C -2.462 175.212 177.584 0.151 0.000 1.094 236 A CA -1.850 50.237 52.037 0.085 0.000 0.828 236 A CB 0.059 19.098 19.000 0.065 0.000 1.091 236 A HN 0.655 nan 8.150 nan 0.000 0.493 237 P HA 0.099 nan 4.420 nan 0.000 0.276 237 P C 0.163 177.538 177.300 0.125 0.000 1.253 237 P CA -0.178 63.006 63.100 0.141 0.000 0.766 237 P CB 0.851 32.632 31.700 0.136 0.000 0.845 238 K N 3.502 123.948 120.400 0.077 0.000 2.152 238 K HA -0.185 4.087 4.320 -0.080 0.000 0.206 238 K C 1.242 177.861 176.600 0.031 0.000 1.048 238 K CA 1.371 57.680 56.287 0.037 0.000 0.933 238 K CB -0.274 32.242 32.500 0.027 0.000 0.721 238 K HN 0.325 nan 8.250 nan 0.000 0.447 239 E N 0.999 121.246 120.200 0.078 0.000 2.051 239 E HA -0.177 4.126 4.350 -0.080 0.000 0.192 239 E C 1.906 178.604 176.600 0.163 0.000 0.991 239 E CA 1.608 58.111 56.400 0.171 0.000 0.799 239 E CB 0.053 29.855 29.700 0.170 0.000 0.748 239 E HN 0.444 nan 8.360 nan 0.000 0.449 240 E N 0.314 120.535 120.200 0.035 0.000 2.046 240 E HA -0.145 4.157 4.350 -0.080 0.000 0.190 240 E C 2.076 178.431 176.600 -0.408 0.000 0.982 240 E CA 0.744 57.095 56.400 -0.082 0.000 0.800 240 E CB -0.538 29.202 29.700 0.067 0.000 0.756 240 E HN 0.206 nan 8.360 nan 0.000 0.449 241 C N 0.862 119.771 119.300 -0.653 0.000 2.363 241 C HA -0.293 4.119 4.460 -0.080 0.000 0.274 241 C C 2.808 177.517 174.990 -0.468 0.000 1.183 241 C CA 1.705 60.154 59.018 -0.948 0.000 1.771 241 C CB -1.119 26.331 27.740 -0.484 0.000 2.059 241 C HN 0.518 nan 8.230 nan 0.000 0.455 242 A N -0.388 122.299 122.820 -0.221 0.000 1.883 242 A HA -0.143 4.129 4.320 -0.080 0.000 0.217 242 A C 2.094 179.559 177.584 -0.198 0.000 1.186 242 A CA 2.023 53.998 52.037 -0.102 0.000 0.624 242 A CB -0.888 18.176 19.000 0.108 0.000 0.822 242 A HN 0.659 nan 8.150 nan 0.000 0.444 243 L N -0.148 120.861 121.223 -0.357 0.000 2.046 243 L HA -0.128 4.164 4.340 -0.080 0.000 0.208 243 L C 2.218 178.839 176.870 -0.414 0.000 1.077 243 L CA 2.193 56.718 54.840 -0.526 0.000 0.747 243 L CB -0.666 40.993 42.059 -0.666 0.000 0.896 243 L HN 0.372 nan 8.230 nan 0.000 0.432 244 E N -0.145 119.833 120.200 -0.370 0.000 2.110 244 E HA -0.216 4.086 4.350 -0.080 0.000 0.193 244 E C 2.336 178.769 176.600 -0.279 0.000 0.988 244 E CA 1.639 57.855 56.400 -0.307 0.000 0.804 244 E CB -0.352 29.184 29.700 -0.273 0.000 0.745 244 E HN 0.580 nan 8.360 nan 0.000 0.458 245 I N 0.880 121.291 120.570 -0.264 0.000 2.142 245 I HA -0.275 3.847 4.170 -0.080 0.000 0.240 245 I C 2.488 178.483 176.117 -0.203 0.000 1.078 245 I CA 1.036 62.215 61.300 -0.201 0.000 1.343 245 I CB -0.324 37.579 38.000 -0.162 0.000 1.046 245 I HN 0.022 nan 8.210 nan 0.000 0.405 246 I N 0.604 121.041 120.570 -0.222 0.000 2.208 246 I HA -0.332 3.790 4.170 -0.080 0.000 0.245 246 I C 2.549 178.462 176.117 -0.340 0.000 1.097 246 I CA 1.582 62.753 61.300 -0.214 0.000 1.363 246 I CB -0.475 37.422 38.000 -0.172 0.000 1.051 246 I HN 0.196 nan 8.210 nan 0.000 0.413 247 K N 0.791 120.838 120.400 -0.588 0.000 2.002 247 K HA -0.137 4.135 4.320 -0.080 0.000 0.209 247 K C 2.247 178.637 176.600 -0.349 0.000 1.048 247 K CA 1.584 57.375 56.287 -0.827 0.000 0.930 247 K CB -0.674 31.325 32.500 -0.837 0.000 0.714 247 K HN 0.457 nan 8.250 nan 0.000 0.438 248 G N 0.995 109.645 108.800 -0.250 0.000 2.513 248 G HA2 -0.295 3.618 3.960 -0.080 0.000 0.219 248 G HA3 -0.295 3.618 3.960 -0.080 0.000 0.219 248 G C 1.591 176.428 174.900 -0.106 0.000 1.160 248 G CA 1.327 46.337 45.100 -0.149 0.000 0.767 248 G HN 0.449 nan 8.290 nan 0.000 0.571 249 G N 0.921 109.654 108.800 -0.112 0.000 2.418 249 G HA2 0.056 3.968 3.960 -0.080 0.000 0.217 249 G HA3 0.056 3.968 3.960 -0.080 0.000 0.217 249 G C 2.042 176.929 174.900 -0.021 0.000 1.158 249 G CA 1.542 46.604 45.100 -0.062 0.000 0.771 249 G HN 0.721 nan 8.290 nan 0.000 0.545 250 A N 0.172 122.984 122.820 -0.012 0.000 2.014 250 A HA 0.255 4.527 4.320 -0.080 0.000 0.218 250 A C 2.204 179.839 177.584 0.085 0.000 1.163 250 A CA 0.754 52.837 52.037 0.078 0.000 0.652 250 A CB -0.207 18.924 19.000 0.218 0.000 0.808 250 A HN 0.351 nan 8.150 nan 0.000 0.449 251 L N -1.529 119.724 121.223 0.051 0.000 2.592 251 L HA 0.119 4.412 4.340 -0.080 0.000 0.227 251 L C 0.331 177.220 176.870 0.031 0.000 1.127 251 L CA -0.105 54.769 54.840 0.056 0.000 0.884 251 L CB -0.149 41.939 42.059 0.049 0.000 1.065 251 L HN 0.389 nan 8.230 nan 0.000 0.457 252 R N 0.277 120.788 120.500 0.019 0.000 3.416 252 R HA -0.190 4.102 4.340 -0.080 0.000 0.263 252 R C -0.151 176.156 176.300 0.012 0.000 1.053 252 R CA 0.309 56.420 56.100 0.018 0.000 0.705 252 R CB -2.088 28.230 30.300 0.030 0.000 1.124 252 R HN 0.514 nan 8.270 nan 0.000 0.444 253 Q N 0.568 120.364 119.800 -0.007 0.000 2.394 253 Q HA 0.048 4.340 4.340 -0.080 0.000 0.248 253 Q C 1.002 176.989 176.000 -0.022 0.000 0.992 253 Q CA -0.097 55.697 55.803 -0.014 0.000 0.888 253 Q CB 0.686 29.400 28.738 -0.039 0.000 1.257 253 Q HN 0.288 nan 8.270 nan 0.000 0.462 254 E N 1.047 121.240 120.200 -0.011 0.000 2.051 254 E HA -0.081 4.221 4.350 -0.080 0.000 0.189 254 E C -0.207 176.353 176.600 -0.068 0.000 0.979 254 E CA 0.945 57.338 56.400 -0.012 0.000 0.803 254 E CB 0.367 30.083 29.700 0.026 0.000 0.761 254 E HN 0.513 nan 8.360 nan 0.000 0.451 255 E N 0.325 120.451 120.200 -0.124 0.000 2.343 255 E HA 0.465 4.767 4.350 -0.080 0.000 0.270 255 E C -1.315 175.010 176.600 -0.458 0.000 0.895 255 E CA -0.549 55.660 56.400 -0.318 0.000 0.767 255 E CB 3.189 32.666 29.700 -0.372 0.000 1.248 255 E HN -0.175 nan 8.360 nan 0.000 0.440 256 V N 2.413 121.979 119.914 -0.581 0.000 2.588 256 V HA 0.399 4.471 4.120 -0.080 0.000 0.304 256 V C -1.511 174.241 176.094 -0.570 0.000 1.042 256 V CA -0.738 61.305 62.300 -0.428 0.000 0.877 256 V CB 1.134 32.826 31.823 -0.218 0.000 0.996 256 V HN 0.560 nan 8.190 nan 0.000 0.425 257 Y N 4.044 124.360 120.300 0.028 0.000 2.376 257 Y HA 0.689 5.191 4.550 -0.080 0.000 0.340 257 Y C -0.790 175.168 175.900 0.097 0.000 0.965 257 Y CA -0.766 57.353 58.100 0.032 0.000 1.078 257 Y CB 1.953 40.410 38.460 -0.005 0.000 1.193 257 Y HN 0.639 nan 8.280 nan 0.000 0.452 258 Y N 2.978 123.325 120.300 0.079 0.000 2.401 258 Y HA 0.465 4.966 4.550 -0.081 0.000 0.330 258 Y C -1.610 174.287 175.900 -0.004 0.000 1.071 258 Y CA -0.789 57.323 58.100 0.020 0.000 1.049 258 Y CB 1.408 39.861 38.460 -0.012 0.000 1.239 258 Y HN 0.773 nan 8.280 nan 0.000 0.437 259 D N 2.559 122.606 120.400 -0.589 0.000 2.706 259 D HA 0.113 4.706 4.640 -0.080 0.000 0.225 259 D C 0.207 176.194 176.300 -0.522 0.000 1.241 259 D CA 0.351 54.100 54.000 -0.418 0.000 0.784 259 D CB 2.300 42.940 40.800 -0.267 0.000 1.521 259 D HN 0.614 nan 8.370 nan 0.000 0.461 260 S N 1.478 116.970 115.700 -0.346 0.000 2.359 260 S HA -0.173 4.249 4.470 -0.080 0.000 0.224 260 S C 1.389 175.864 174.600 -0.208 0.000 1.035 260 S CA 1.245 59.302 58.200 -0.239 0.000 1.018 260 S CB -0.320 62.806 63.200 -0.123 0.000 0.876 260 S HN 0.349 nan 8.310 nan 0.000 0.448 261 S N 1.637 117.185 115.700 -0.254 0.000 4.051 261 S HA 0.230 4.652 4.470 -0.080 0.000 0.215 261 S C 0.026 174.346 174.600 -0.466 0.000 1.289 261 S CA -0.589 57.391 58.200 -0.368 0.000 0.907 261 S CB -1.277 61.589 63.200 -0.558 0.000 1.603 261 S HN 0.519 nan 8.310 nan 0.000 0.453 262 L N 6.648 127.734 121.223 -0.227 0.000 2.400 262 L HA 0.199 4.492 4.340 -0.080 0.000 0.262 262 L C 0.843 177.736 176.870 0.039 0.000 1.309 262 L CA 0.138 54.898 54.840 -0.132 0.000 1.186 262 L CB -0.679 41.341 42.059 -0.065 0.000 1.375 262 L HN 0.913 nan 8.230 nan 0.000 0.433 263 W N -0.664 120.604 121.300 -0.052 0.000 2.646 263 W HA -0.007 4.605 4.660 -0.079 0.000 0.162 263 W C 1.025 177.509 176.519 -0.058 0.000 0.850 263 W CA 0.423 57.740 57.345 -0.047 0.000 1.165 263 W CB -0.402 29.038 29.460 -0.034 0.000 0.644 263 W HN -0.003 nan 8.180 nan 0.000 0.771 264 T N 2.973 117.091 114.554 -0.726 0.000 2.714 264 T HA -0.325 3.977 4.350 -0.080 0.000 0.268 264 T C 1.918 176.450 174.700 -0.281 0.000 1.036 264 T CA 3.859 65.599 62.100 -0.600 0.000 1.148 264 T CB -0.752 67.669 68.868 -0.745 0.000 0.856 264 T HN 0.406 nan 8.240 nan 0.000 0.462 265 T N 0.084 114.493 114.554 -0.243 0.000 3.051 265 T HA 0.029 4.332 4.350 -0.080 0.000 0.269 265 T C 1.715 176.237 174.700 -0.297 0.000 1.127 265 T CA 0.626 62.582 62.100 -0.239 0.000 1.107 265 T CB -0.445 68.361 68.868 -0.102 0.000 0.898 265 T HN 0.224 nan 8.240 nan 0.000 0.517 266 L N -0.286 120.855 121.223 -0.136 0.000 2.418 266 L HA 0.250 4.542 4.340 -0.080 0.000 0.218 266 L C 2.236 179.043 176.870 -0.104 0.000 1.125 266 L CA 0.464 55.249 54.840 -0.092 0.000 0.835 266 L CB -0.370 41.706 42.059 0.027 0.000 0.953 266 L HN 0.230 nan 8.230 nan 0.000 0.454 267 L N -1.005 120.160 121.223 -0.097 0.000 2.209 267 L HA 0.015 4.307 4.340 -0.080 0.000 0.207 267 L C 2.200 178.991 176.870 -0.133 0.000 1.094 267 L CA 1.404 56.202 54.840 -0.070 0.000 0.790 267 L CB -0.543 41.503 42.059 -0.021 0.000 0.932 267 L HN 0.204 nan 8.230 nan 0.000 0.447 268 I N -0.367 120.061 120.570 -0.236 0.000 2.830 268 I HA -0.116 4.006 4.170 -0.080 0.000 0.263 268 I C 1.143 177.112 176.117 -0.247 0.000 1.230 268 I CA 0.203 61.363 61.300 -0.234 0.000 1.480 268 I CB -0.001 37.853 38.000 -0.243 0.000 1.095 268 I HN 0.147 nan 8.210 nan 0.000 0.455 269 R N 1.761 122.053 120.500 -0.346 0.000 2.543 269 R HA 0.143 4.435 4.340 -0.080 0.000 0.277 269 R C -0.295 175.959 176.300 -0.076 0.000 1.074 269 R CA -0.265 55.732 56.100 -0.172 0.000 1.076 269 R CB -0.001 30.194 30.300 -0.176 0.000 0.993 269 R HN 0.052 nan 8.270 nan 0.000 0.459 270 N N 2.760 121.444 118.700 -0.026 0.000 2.623 270 N HA 0.229 4.921 4.740 -0.080 0.000 0.256 270 N C -2.215 173.269 175.510 -0.043 0.000 1.045 270 N CA -2.393 50.639 53.050 -0.030 0.000 0.863 270 N CB 1.634 40.112 38.487 -0.016 0.000 1.182 270 N HN 0.251 nan 8.380 nan 0.000 0.523 271 P HA 0.075 nan 4.420 nan 0.000 0.224 271 P C 1.005 178.232 177.300 -0.121 0.000 1.157 271 P CA 0.622 63.660 63.100 -0.103 0.000 0.799 271 P CB 0.539 32.188 31.700 -0.085 0.000 0.809 272 S N 0.042 115.698 115.700 -0.073 0.000 2.368 272 S HA -0.172 4.250 4.470 -0.080 0.000 0.225 272 S C 2.066 176.637 174.600 -0.047 0.000 1.030 272 S CA 1.219 59.387 58.200 -0.054 0.000 0.999 272 S CB -0.637 62.548 63.200 -0.025 0.000 0.844 272 S HN 0.152 nan 8.310 nan 0.000 0.459 273 R N 1.648 122.125 120.500 -0.038 0.000 2.073 273 R HA -0.070 4.222 4.340 -0.080 0.000 0.234 273 R C 2.040 178.323 176.300 -0.029 0.000 1.134 273 R CA 1.414 57.504 56.100 -0.017 0.000 0.952 273 R CB -0.141 30.157 30.300 -0.003 0.000 0.850 273 R HN 0.268 nan 8.270 nan 0.000 0.433 274 K N 0.201 120.536 120.400 -0.108 0.000 2.057 274 K HA -0.150 4.123 4.320 -0.080 0.000 0.207 274 K C 2.166 178.451 176.600 -0.525 0.000 1.049 274 K CA 1.681 57.811 56.287 -0.261 0.000 0.931 274 K CB -0.238 32.014 32.500 -0.413 0.000 0.714 274 K HN 0.293 nan 8.250 nan 0.000 0.440 275 I N 1.361 121.694 120.570 -0.395 0.000 2.142 275 I HA -0.284 3.838 4.170 -0.080 0.000 0.240 275 I C 2.357 178.479 176.117 0.009 0.000 1.078 275 I CA 1.211 62.354 61.300 -0.262 0.000 1.343 275 I CB -0.300 37.608 38.000 -0.154 0.000 1.046 275 I HN 0.067 nan 8.210 nan 0.000 0.405 276 L N 0.254 121.517 121.223 0.068 0.000 2.127 276 L HA -0.221 4.071 4.340 -0.080 0.000 0.211 276 L C 2.450 179.498 176.870 0.297 0.000 1.089 276 L CA 1.400 56.371 54.840 0.217 0.000 0.757 276 L CB -0.494 41.651 42.059 0.144 0.000 0.899 276 L HN 0.303 nan 8.230 nan 0.000 0.434 277 E N -0.669 119.673 120.200 0.236 0.000 2.072 277 E HA -0.162 4.141 4.350 -0.080 0.000 0.190 277 E C 2.121 178.960 176.600 0.399 0.000 0.982 277 E CA 0.936 57.509 56.400 0.287 0.000 0.803 277 E CB -0.027 29.835 29.700 0.270 0.000 0.755 277 E HN 0.309 nan 8.360 nan 0.000 0.453 278 F N 0.602 120.599 119.950 0.078 0.000 2.113 278 F HA -0.141 4.340 4.527 -0.077 0.000 0.297 278 F C 2.116 177.947 175.800 0.052 0.000 1.103 278 F CA 0.651 58.684 58.000 0.055 0.000 1.248 278 F CB -0.807 38.216 39.000 0.038 0.000 0.999 278 F HN 0.022 nan 8.300 nan 0.000 0.475 279 L N -1.356 120.028 121.223 0.269 0.000 2.046 279 L HA -0.223 4.069 4.340 -0.080 0.000 0.208 279 L C 1.929 178.793 176.870 -0.009 0.000 1.077 279 L CA 1.747 56.640 54.840 0.089 0.000 0.747 279 L CB -1.338 40.737 42.059 0.026 0.000 0.896 279 L HN 0.143 nan 8.230 nan 0.000 0.432 280 Y N -2.062 118.281 120.300 0.073 0.000 2.490 280 Y HA 0.043 4.543 4.550 -0.085 0.000 0.281 280 Y C 2.471 178.392 175.900 0.035 0.000 1.174 280 Y CA 0.629 58.756 58.100 0.045 0.000 1.295 280 Y CB -0.156 38.327 38.460 0.038 0.000 1.062 280 Y HN 0.132 nan 8.280 nan 0.000 0.522 281 S N -0.232 115.560 115.700 0.153 0.000 2.474 281 S HA -0.108 4.314 4.470 -0.080 0.000 0.235 281 S C 1.494 176.118 174.600 0.040 0.000 0.997 281 S CA 1.314 59.560 58.200 0.078 0.000 0.949 281 S CB -0.448 62.771 63.200 0.031 0.000 0.766 281 S HN 0.447 nan 8.310 nan 0.000 0.517 282 T N -0.502 114.069 114.554 0.028 0.000 3.242 282 T HA 0.623 4.925 4.350 -0.080 0.000 0.253 282 T C -0.015 174.686 174.700 0.002 0.000 0.946 282 T CA -0.590 61.512 62.100 0.005 0.000 0.944 282 T CB 0.219 69.081 68.868 -0.011 0.000 1.122 282 T HN 0.111 nan 8.240 nan 0.000 0.546 283 S N 0.000 115.719 115.700 0.031 0.000 2.498 283 S HA 0.000 4.422 4.470 -0.080 0.000 0.327 283 S CA 0.000 58.225 58.200 0.041 0.000 1.107 283 S CB 0.000 63.245 63.200 0.076 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517