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 3kgl_1_F DATA FIRST_RESID 3 DATA SEQUENCE FPNEcQLDQL NALEPSHVLK AEAGRIEVWD HHAPQLRcSG VSFVRYIIES DATA SEQUENCE KGLYLPSFFS TAKLSFVAKG EGLMGRVVPG cAETFQDSSV XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGFRDM HQKVEHIRTG DATA SEQUENCE DTIATHPGVA QWFYNDGNQP LVIVSVLDLA SHQNQLDRNP RPFYLAGNNP DATA SEQUENCE QGQVWIEGRE QQPQKNILNG FTPEVLAKAF KIDVRTAQQL QNQQDNRGNI DATA SEQUENCE IRVQGPFSVI RPPLRSXXXX XXXXXXXXTI cSARCTDNLD DPSNADVYKP DATA SEQUENCE QLGYISTLNS YDLPILRFLR LSALRGSIRQ NAMVLPQWNA NANAVLYVTD DATA SEQUENCE GEAHVQVVND NGDRVFDGQV SQGQLLSIPQ GFSVVKRATS EQFRWIEFKT DATA SEQUENCE NANAQINTLA GRTSVLRGLP LEVISNGYQI SLEEARRVKF NTIETTLTHS DATA SEQUENCE SGP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.821 175.800 0.035 0.000 0.967 3 F CA 0.000 58.025 58.000 0.041 0.000 1.383 3 F CB 0.000 39.028 39.000 0.046 0.000 1.145 4 P HA 0.312 nan 4.420 nan 0.000 0.235 4 P C -0.891 176.055 177.300 -0.591 0.000 1.725 4 P CA 0.157 62.322 63.100 -1.559 0.000 0.894 4 P CB -0.227 30.801 31.700 -1.120 0.000 1.704 5 N N 0.493 119.052 118.700 -0.234 0.000 2.401 5 N HA 0.008 4.749 4.740 0.002 0.000 0.264 5 N C 0.853 176.381 175.510 0.031 0.000 1.238 5 N CA -0.175 52.831 53.050 -0.074 0.000 0.889 5 N CB 0.200 38.666 38.487 -0.035 0.000 1.196 5 N HN 0.368 nan 8.380 nan 0.000 0.511 6 E N -1.283 118.973 120.200 0.095 0.000 2.492 6 E HA -0.125 4.226 4.350 0.002 0.000 0.204 6 E C 0.094 176.756 176.600 0.104 0.000 1.073 6 E CA 0.716 57.216 56.400 0.166 0.000 0.887 6 E CB -0.288 29.582 29.700 0.283 0.000 0.813 6 E HN 0.230 nan 8.360 nan 0.000 0.562 7 c N 0.345 118.993 118.600 0.079 0.000 3.240 7 c HA 0.188 4.759 4.570 0.002 0.000 0.271 7 c C 0.342 174.513 174.090 0.135 0.000 1.534 7 c CA -0.709 55.673 56.329 0.088 0.000 1.796 7 c CB -0.443 42.103 42.510 0.061 0.000 2.892 7 c HN 0.273 nan 8.230 nan 0.000 0.566 8 Q N 1.833 121.692 119.800 0.098 0.000 2.641 8 Q HA 0.400 4.741 4.340 0.002 0.000 0.225 8 Q C -0.918 175.149 176.000 0.112 0.000 1.309 8 Q CA 0.474 56.332 55.803 0.093 0.000 0.935 8 Q CB -0.372 28.399 28.738 0.054 0.000 1.557 8 Q HN 0.326 nan 8.270 nan 0.000 0.563 9 L N 2.966 124.290 121.223 0.168 0.000 2.313 9 L HA 0.346 4.687 4.340 0.002 0.000 0.283 9 L C 0.360 177.310 176.870 0.133 0.000 1.013 9 L CA 0.147 55.093 54.840 0.175 0.000 0.816 9 L CB 1.884 44.105 42.059 0.269 0.000 1.236 9 L HN 0.447 nan 8.230 nan 0.000 0.419 10 D N 1.895 122.350 120.400 0.092 0.000 2.379 10 D HA 0.075 4.716 4.640 0.002 0.000 0.208 10 D C 0.263 176.603 176.300 0.066 0.000 1.065 10 D CA 0.475 54.508 54.000 0.054 0.000 0.848 10 D CB 0.910 41.733 40.800 0.038 0.000 0.949 10 D HN 0.520 nan 8.370 nan 0.000 0.509 11 Q N 0.579 120.441 119.800 0.103 0.000 2.364 11 Q HA 0.335 4.677 4.340 0.002 0.000 0.257 11 Q C -1.827 174.264 176.000 0.152 0.000 0.956 11 Q CA -0.402 55.472 55.803 0.119 0.000 0.924 11 Q CB 1.383 30.174 28.738 0.089 0.000 1.413 11 Q HN -0.052 nan 8.270 nan 0.000 0.418 12 L N 2.278 123.621 121.223 0.200 0.000 2.331 12 L HA 0.696 5.037 4.340 0.002 0.000 0.268 12 L C -0.384 176.625 176.870 0.232 0.000 1.015 12 L CA -0.941 53.998 54.840 0.165 0.000 0.807 12 L CB 1.952 44.075 42.059 0.105 0.000 1.293 12 L HN 0.676 nan 8.230 nan 0.000 0.451 13 N N -0.104 118.662 118.700 0.111 0.000 2.455 13 N HA 0.392 5.133 4.740 0.002 0.000 0.285 13 N C -1.033 174.499 175.510 0.036 0.000 1.080 13 N CA -0.645 52.504 53.050 0.164 0.000 0.932 13 N CB 2.091 40.666 38.487 0.146 0.000 1.610 13 N HN 0.754 nan 8.380 nan 0.000 0.493 14 A N 2.829 125.682 122.820 0.054 0.000 2.550 14 A HA 0.078 4.399 4.320 0.002 0.000 0.263 14 A C -0.123 177.518 177.584 0.094 0.000 1.065 14 A CA 0.584 52.633 52.037 0.019 0.000 0.786 14 A CB -0.412 18.646 19.000 0.097 0.000 0.985 14 A HN 0.582 nan 8.150 nan 0.000 0.518 15 L N 2.635 123.942 121.223 0.140 0.000 2.352 15 L HA 0.583 4.924 4.340 0.002 0.000 0.269 15 L C 0.524 177.627 176.870 0.389 0.000 1.034 15 L CA -0.389 54.605 54.840 0.258 0.000 0.806 15 L CB 1.546 43.820 42.059 0.358 0.000 1.244 15 L HN 0.805 nan 8.230 nan 0.000 0.447 16 E N 1.036 121.266 120.200 0.049 0.000 2.433 16 E HA 0.427 4.778 4.350 0.002 0.000 0.273 16 E C -2.598 173.321 176.600 -1.134 0.000 0.950 16 E CA -2.085 54.080 56.400 -0.391 0.000 0.796 16 E CB 1.576 31.161 29.700 -0.192 0.000 1.330 16 E HN 0.245 nan 8.360 nan 0.000 0.455 17 P HA 0.018 nan 4.420 nan 0.000 0.268 17 P C -0.095 176.922 177.300 -0.472 0.000 1.208 17 P CA 0.395 62.858 63.100 -1.062 0.000 0.777 17 P CB 0.501 31.785 31.700 -0.693 0.000 0.875 18 S N -0.481 115.065 115.700 -0.256 0.000 2.603 18 S HA 0.134 4.605 4.470 0.002 0.000 0.232 18 S C -0.146 174.168 174.600 -0.477 0.000 1.016 18 S CA 0.060 58.085 58.200 -0.292 0.000 0.976 18 S CB -0.161 62.906 63.200 -0.222 0.000 0.921 18 S HN 0.489 nan 8.310 nan 0.000 0.516 19 H N -0.056 119.034 119.070 0.033 0.000 3.026 19 H HA 0.405 4.962 4.556 0.002 0.000 0.352 19 H C -1.401 173.970 175.328 0.072 0.000 1.090 19 H CA -0.342 55.764 56.048 0.096 0.000 1.268 19 H CB 1.581 31.472 29.762 0.214 0.000 1.816 19 H HN -0.091 nan 8.280 nan 0.000 0.518 20 V N 4.294 124.318 119.914 0.182 0.000 2.604 20 V HA 0.350 4.471 4.120 0.002 0.000 0.305 20 V C -0.025 176.155 176.094 0.143 0.000 1.043 20 V CA -0.725 61.652 62.300 0.128 0.000 0.888 20 V CB 2.413 34.277 31.823 0.069 0.000 0.995 20 V HN 0.470 nan 8.190 nan 0.000 0.429 21 L N 4.963 126.265 121.223 0.130 0.000 2.294 21 L HA 0.526 4.868 4.340 0.002 0.000 0.283 21 L C 0.009 176.923 176.870 0.073 0.000 1.015 21 L CA -0.562 54.344 54.840 0.110 0.000 0.831 21 L CB 1.282 43.411 42.059 0.117 0.000 1.217 21 L HN 0.530 nan 8.230 nan 0.000 0.420 22 K N 3.361 123.792 120.400 0.052 0.000 2.248 22 K HA 0.648 4.969 4.320 0.002 0.000 0.281 22 K C -0.286 176.322 176.600 0.013 0.000 1.054 22 K CA -0.263 56.045 56.287 0.035 0.000 0.903 22 K CB 2.003 34.522 32.500 0.031 0.000 1.077 22 K HN 0.635 nan 8.250 nan 0.000 0.474 23 A N 1.996 124.821 122.820 0.009 0.000 2.330 23 A HA 0.175 4.496 4.320 0.002 0.000 0.329 23 A C 1.203 178.782 177.584 -0.008 0.000 1.135 23 A CA -0.638 51.391 52.037 -0.014 0.000 0.817 23 A CB 1.021 20.007 19.000 -0.024 0.000 1.269 23 A HN 0.929 nan 8.150 nan 0.000 0.469 24 E N 0.659 120.848 120.200 -0.018 0.000 2.086 24 E HA -0.204 4.147 4.350 0.002 0.000 0.200 24 E C 1.012 177.608 176.600 -0.005 0.000 1.012 24 E CA 1.961 58.354 56.400 -0.012 0.000 0.812 24 E CB -0.103 29.587 29.700 -0.017 0.000 0.743 24 E HN 0.702 nan 8.360 nan 0.000 0.453 25 A N 0.141 122.958 122.820 -0.006 0.000 2.637 25 A HA 0.565 4.886 4.320 0.002 0.000 0.293 25 A C 0.266 177.855 177.584 0.007 0.000 1.216 25 A CA 0.259 52.294 52.037 -0.003 0.000 0.956 25 A CB 0.751 19.745 19.000 -0.009 0.000 1.174 25 A HN 0.409 nan 8.150 nan 0.000 0.525 26 G N 0.056 108.867 108.800 0.018 0.000 2.320 26 G HA2 0.490 4.451 3.960 0.002 0.000 0.296 26 G HA3 0.490 4.451 3.960 0.002 0.000 0.296 26 G C -1.347 173.585 174.900 0.052 0.000 1.306 26 G CA -0.561 44.563 45.100 0.040 0.000 0.836 26 G HN 0.777 nan 8.290 nan 0.000 0.517 27 R N -0.992 119.557 120.500 0.082 0.000 2.725 27 R HA 0.754 5.096 4.340 0.002 0.000 0.277 27 R C -1.662 174.735 176.300 0.160 0.000 0.987 27 R CA -0.942 55.217 56.100 0.097 0.000 0.901 27 R CB 1.956 32.303 30.300 0.078 0.000 1.207 27 R HN 0.348 nan 8.270 nan 0.000 0.463 28 I N 1.891 122.568 120.570 0.178 0.000 2.312 28 I HA 0.211 4.382 4.170 0.002 0.000 0.290 28 I C -0.342 175.886 176.117 0.186 0.000 1.008 28 I CA -0.179 61.281 61.300 0.267 0.000 1.226 28 I CB 1.654 39.828 38.000 0.290 0.000 1.371 28 I HN 0.547 nan 8.210 nan 0.000 0.468 29 E N 6.063 126.368 120.200 0.174 0.000 2.092 29 E HA 0.438 4.790 4.350 0.002 0.000 0.271 29 E C -0.846 175.849 176.600 0.159 0.000 0.919 29 E CA -0.650 55.817 56.400 0.112 0.000 0.760 29 E CB 2.115 31.842 29.700 0.045 0.000 1.106 29 E HN 0.434 nan 8.360 nan 0.000 0.408 30 V N 1.610 121.619 119.914 0.158 0.000 2.459 30 V HA 0.461 4.582 4.120 0.002 0.000 0.295 30 V C -0.283 176.022 176.094 0.352 0.000 1.029 30 V CA -0.740 61.717 62.300 0.262 0.000 0.874 30 V CB 0.875 32.743 31.823 0.075 0.000 0.985 30 V HN 0.670 nan 8.190 nan 0.000 0.438 31 W N 1.887 123.300 121.300 0.187 0.000 2.129 31 W HA 0.303 4.964 4.660 0.002 0.000 0.349 31 W C 0.009 176.682 176.519 0.257 0.000 1.279 31 W CA -0.011 57.455 57.345 0.202 0.000 1.306 31 W CB 1.255 30.832 29.460 0.195 0.000 1.140 31 W HN 0.707 nan 8.180 nan 0.000 0.613 32 D N 0.817 121.475 120.400 0.430 0.000 2.316 32 D HA -0.020 4.621 4.640 0.002 0.000 0.245 32 D C 1.170 177.622 176.300 0.252 0.000 1.171 32 D CA 0.096 54.295 54.000 0.332 0.000 0.856 32 D CB 0.431 41.368 40.800 0.230 0.000 1.090 32 D HN 0.266 nan 8.370 nan 0.000 0.476 33 H N 2.205 121.356 119.070 0.135 0.000 2.526 33 H HA 0.093 4.650 4.556 0.002 0.000 0.274 33 H C 0.151 175.438 175.328 -0.069 0.000 0.999 33 H CA 0.191 56.253 56.048 0.024 0.000 1.157 33 H CB -0.182 29.567 29.762 -0.021 0.000 1.407 33 H HN 0.552 nan 8.280 nan 0.000 0.568 34 H N 0.734 119.669 119.070 -0.225 0.000 2.539 34 H HA 0.421 4.978 4.556 0.002 0.000 0.269 34 H C 0.945 176.275 175.328 0.004 0.000 0.980 34 H CA 0.290 56.273 56.048 -0.108 0.000 1.152 34 H CB 0.523 30.208 29.762 -0.127 0.000 1.407 34 H HN 0.448 nan 8.280 nan 0.000 0.564 35 A N 1.907 124.806 122.820 0.131 0.000 2.524 35 A HA 0.081 4.402 4.320 0.002 0.000 0.250 35 A C -1.306 176.341 177.584 0.105 0.000 1.078 35 A CA -1.094 51.016 52.037 0.121 0.000 0.761 35 A CB 0.301 19.380 19.000 0.131 0.000 1.012 35 A HN 0.117 nan 8.150 nan 0.000 0.500 36 P HA -0.288 nan 4.420 nan 0.000 0.215 36 P C 1.646 178.992 177.300 0.076 0.000 1.163 36 P CA 1.942 65.098 63.100 0.093 0.000 0.894 36 P CB 0.050 31.803 31.700 0.089 0.000 0.791 37 Q N -0.687 119.154 119.800 0.068 0.000 2.181 37 Q HA -0.170 4.171 4.340 0.002 0.000 0.205 37 Q C 1.831 177.839 176.000 0.013 0.000 0.980 37 Q CA 1.418 57.243 55.803 0.037 0.000 0.862 37 Q CB -0.603 28.159 28.738 0.041 0.000 0.905 37 Q HN 0.254 nan 8.270 nan 0.000 0.429 38 L N -0.430 120.820 121.223 0.045 0.000 2.416 38 L HA 0.098 4.439 4.340 0.002 0.000 0.216 38 L C 2.628 179.534 176.870 0.059 0.000 1.098 38 L CA 0.261 55.128 54.840 0.045 0.000 0.840 38 L CB -0.110 42.003 42.059 0.091 0.000 0.981 38 L HN 0.225 nan 8.230 nan 0.000 0.462 39 R N -0.445 120.100 120.500 0.074 0.000 2.075 39 R HA -0.204 4.137 4.340 0.002 0.000 0.232 39 R C 2.574 178.919 176.300 0.074 0.000 1.126 39 R CA 1.807 57.959 56.100 0.086 0.000 0.963 39 R CB -0.534 29.828 30.300 0.105 0.000 0.858 39 R HN 0.413 nan 8.270 nan 0.000 0.435 40 c N -0.112 118.520 118.600 0.054 0.000 2.398 40 c HA -0.077 4.494 4.570 0.002 0.000 0.276 40 c C 2.651 176.736 174.090 -0.009 0.000 1.222 40 c CA 1.698 58.041 56.329 0.023 0.000 1.746 40 c CB -0.944 41.550 42.510 -0.027 0.000 2.039 40 c HN 0.559 nan 8.230 nan 0.000 0.470 41 S N -0.566 115.115 115.700 -0.031 0.000 2.507 41 S HA 0.148 4.619 4.470 0.002 0.000 0.235 41 S C 1.427 176.021 174.600 -0.010 0.000 0.988 41 S CA 1.224 59.398 58.200 -0.043 0.000 0.944 41 S CB -0.508 62.656 63.200 -0.059 0.000 0.762 41 S HN 1.274 nan 8.310 nan 0.000 0.526 42 G N 1.013 109.822 108.800 0.015 0.000 2.198 42 G HA2 -0.239 3.722 3.960 0.002 0.000 0.260 42 G HA3 -0.239 3.722 3.960 0.002 0.000 0.260 42 G C 0.089 174.991 174.900 0.004 0.000 1.025 42 G CA 0.481 45.595 45.100 0.023 0.000 0.769 42 G HN 1.062 nan 8.290 nan 0.000 0.507 43 V N -3.910 116.005 119.914 0.001 0.000 3.078 43 V HA 0.952 5.073 4.120 0.002 0.000 0.311 43 V C 0.134 176.226 176.094 -0.002 0.000 1.138 43 V CA -0.215 62.069 62.300 -0.026 0.000 1.007 43 V CB 1.669 33.466 31.823 -0.044 0.000 1.045 43 V HN 0.789 nan 8.190 nan 0.000 0.432 44 S N 0.922 116.591 115.700 -0.051 0.000 2.747 44 S HA 0.911 5.382 4.470 0.002 0.000 0.300 44 S C -1.420 173.168 174.600 -0.019 0.000 1.121 44 S CA -0.496 57.697 58.200 -0.011 0.000 0.995 44 S CB 1.479 64.601 63.200 -0.129 0.000 1.113 44 S HN 0.911 nan 8.310 nan 0.000 0.547 45 F N 1.004 120.852 119.950 -0.170 0.000 2.588 45 F HA 0.664 5.192 4.527 0.002 0.000 0.314 45 F C -0.972 174.759 175.800 -0.114 0.000 1.134 45 F CA -0.429 57.370 58.000 -0.336 0.000 0.961 45 F CB 1.620 40.215 39.000 -0.674 0.000 1.239 45 F HN 0.416 nan 8.300 nan 0.000 0.448 46 V N 6.245 125.822 119.914 -0.562 0.000 2.925 46 V HA 0.663 4.785 4.120 0.002 0.000 0.311 46 V C -1.638 174.226 176.094 -0.385 0.000 1.104 46 V CA -0.612 61.565 62.300 -0.206 0.000 0.954 46 V CB 2.259 33.901 31.823 -0.301 0.000 1.022 46 V HN 0.844 nan 8.190 nan 0.000 0.427 47 R N 4.455 124.961 120.500 0.009 0.000 2.480 47 R HA 0.499 4.840 4.340 0.002 0.000 0.306 47 R C -2.028 174.266 176.300 -0.011 0.000 0.958 47 R CA -0.496 55.565 56.100 -0.065 0.000 0.861 47 R CB 1.467 31.931 30.300 0.272 0.000 1.171 47 R HN 0.701 nan 8.270 nan 0.000 0.445 48 Y N 4.648 124.899 120.300 -0.081 0.000 2.313 48 Y HA 0.386 4.937 4.550 0.002 0.000 0.332 48 Y C 0.505 176.391 175.900 -0.023 0.000 1.071 48 Y CA -1.082 56.987 58.100 -0.050 0.000 1.169 48 Y CB 1.189 39.544 38.460 -0.175 0.000 1.192 48 Y HN 0.356 nan 8.280 nan 0.000 0.487 49 I N 6.000 126.683 120.570 0.189 0.000 2.502 49 I HA 0.315 4.486 4.170 0.002 0.000 0.276 49 I C -0.841 175.327 176.117 0.086 0.000 1.057 49 I CA -0.370 60.998 61.300 0.112 0.000 1.163 49 I CB 0.423 38.483 38.000 0.099 0.000 1.288 49 I HN 0.413 nan 8.210 nan 0.000 0.479 50 I N 4.859 125.465 120.570 0.061 0.000 2.325 50 I HA 0.273 4.444 4.170 0.002 0.000 0.291 50 I C 0.536 176.648 176.117 -0.008 0.000 1.019 50 I CA -0.430 60.889 61.300 0.032 0.000 1.302 50 I CB 0.717 38.736 38.000 0.032 0.000 1.401 50 I HN 0.493 nan 8.210 nan 0.000 0.485 51 E N 3.234 123.425 120.200 -0.015 0.000 2.376 51 E HA 0.226 4.577 4.350 0.002 0.000 0.254 51 E C -0.124 176.430 176.600 -0.078 0.000 1.213 51 E CA -0.581 55.800 56.400 -0.031 0.000 0.945 51 E CB 0.664 30.355 29.700 -0.016 0.000 1.057 51 E HN 0.572 nan 8.360 nan 0.000 0.479 52 S N 0.160 115.814 115.700 -0.077 0.000 2.562 52 S HA 0.025 4.496 4.470 0.002 0.000 0.281 52 S C -0.019 174.499 174.600 -0.137 0.000 1.333 52 S CA 0.203 58.330 58.200 -0.122 0.000 1.052 52 S CB 0.015 63.172 63.200 -0.072 0.000 0.884 52 S HN 0.620 nan 8.310 nan 0.000 0.506 53 K N 0.298 120.552 120.400 -0.243 0.000 3.500 53 K HA -0.145 4.176 4.320 0.002 0.000 0.313 53 K C 0.387 176.906 176.600 -0.134 0.000 1.338 53 K CA 0.847 57.044 56.287 -0.150 0.000 0.963 53 K CB -1.912 30.582 32.500 -0.010 0.000 1.267 53 K HN 0.729 nan 8.250 nan 0.000 0.448 54 G N 1.116 109.778 108.800 -0.230 0.000 2.348 54 G HA2 0.561 4.523 3.960 0.002 0.000 0.312 54 G HA3 0.561 4.523 3.960 0.002 0.000 0.312 54 G C -0.952 173.909 174.900 -0.065 0.000 1.126 54 G CA -0.589 44.451 45.100 -0.100 0.000 0.865 54 G HN 0.069 nan 8.290 nan 0.000 0.474 55 L N 2.546 123.815 121.223 0.076 0.000 2.343 55 L HA 0.540 4.881 4.340 0.002 0.000 0.278 55 L C -1.060 175.927 176.870 0.195 0.000 0.996 55 L CA -1.336 53.626 54.840 0.202 0.000 0.831 55 L CB 1.543 43.701 42.059 0.164 0.000 1.232 55 L HN 0.556 nan 8.230 nan 0.000 0.413 56 Y N 5.819 126.226 120.300 0.179 0.000 2.584 56 Y HA 0.430 4.981 4.550 0.002 0.000 0.351 56 Y C -0.390 175.627 175.900 0.195 0.000 1.030 56 Y CA -0.247 57.927 58.100 0.122 0.000 1.332 56 Y CB 0.374 38.887 38.460 0.088 0.000 1.148 56 Y HN 0.646 nan 8.280 nan 0.000 0.528 57 L N 8.950 130.064 121.223 -0.182 0.000 2.461 57 L HA 0.182 4.523 4.340 0.002 0.000 0.272 57 L C -1.928 174.988 176.870 0.077 0.000 1.197 57 L CA -2.022 52.797 54.840 -0.035 0.000 0.836 57 L CB 0.098 42.096 42.059 -0.101 0.000 1.105 57 L HN 0.561 nan 8.230 nan 0.000 0.477 58 P HA -0.069 nan 4.420 nan 0.000 0.257 58 P C -0.758 176.690 177.300 0.247 0.000 1.162 58 P CA 0.405 63.698 63.100 0.321 0.000 0.762 58 P CB 0.350 32.200 31.700 0.250 0.000 0.753 59 S N 3.336 119.219 115.700 0.304 0.000 2.634 59 S HA 0.892 5.363 4.470 0.002 0.000 0.296 59 S C -0.803 173.868 174.600 0.117 0.000 1.104 59 S CA -0.725 57.498 58.200 0.039 0.000 0.920 59 S CB 1.465 64.635 63.200 -0.050 0.000 1.111 59 S HN 0.298 nan 8.310 nan 0.000 0.493 60 F N -1.172 118.707 119.950 -0.119 0.000 2.629 60 F HA 0.917 5.445 4.527 0.002 0.000 0.316 60 F C -1.792 173.857 175.800 -0.251 0.000 1.081 60 F CA -2.048 55.932 58.000 -0.032 0.000 0.954 60 F CB 0.577 39.581 39.000 0.006 0.000 1.337 60 F HN 0.543 nan 8.300 nan 0.000 0.474 61 F N -0.033 120.177 119.950 0.433 0.000 2.611 61 F HA 0.502 5.030 4.527 0.002 0.000 0.324 61 F C 1.070 177.024 175.800 0.257 0.000 1.061 61 F CA -0.453 57.726 58.000 0.299 0.000 0.954 61 F CB 2.536 41.624 39.000 0.147 0.000 1.301 61 F HN 0.645 nan 8.300 nan 0.000 0.482 62 S N -1.870 114.088 115.700 0.429 0.000 2.535 62 S HA 0.130 4.601 4.470 0.002 0.000 0.214 62 S C 0.339 175.049 174.600 0.184 0.000 0.980 62 S CA 0.315 58.672 58.200 0.263 0.000 0.907 62 S CB -0.566 62.816 63.200 0.303 0.000 0.790 62 S HN 0.698 nan 8.310 nan 0.000 0.510 63 T N -0.503 114.172 114.554 0.202 0.000 2.924 63 T HA 0.831 5.182 4.350 0.002 0.000 0.291 63 T C -0.010 174.720 174.700 0.050 0.000 1.045 63 T CA -0.532 61.619 62.100 0.086 0.000 1.015 63 T CB 1.492 70.384 68.868 0.040 0.000 1.103 63 T HN 0.356 nan 8.240 nan 0.000 0.496 64 A N 1.400 124.217 122.820 -0.004 0.000 2.448 64 A HA 0.555 4.876 4.320 0.002 0.000 0.239 64 A C 0.274 177.778 177.584 -0.133 0.000 1.080 64 A CA -0.307 51.715 52.037 -0.025 0.000 0.779 64 A CB -0.009 18.978 19.000 -0.022 0.000 1.026 64 A HN 0.964 nan 8.150 nan 0.000 0.499 65 K N 0.581 120.882 120.400 -0.165 0.000 2.464 65 K HA 0.659 4.981 4.320 0.002 0.000 0.253 65 K C -1.948 174.497 176.600 -0.257 0.000 0.933 65 K CA -0.510 55.594 56.287 -0.305 0.000 0.801 65 K CB 1.457 33.727 32.500 -0.384 0.000 1.271 65 K HN 0.601 nan 8.250 nan 0.000 0.430 66 L N 3.231 124.230 121.223 -0.374 0.000 2.457 66 L HA 0.366 4.708 4.340 0.002 0.000 0.266 66 L C -1.112 175.546 176.870 -0.354 0.000 0.979 66 L CA -0.367 54.314 54.840 -0.264 0.000 0.857 66 L CB 1.897 43.851 42.059 -0.174 0.000 1.213 66 L HN 0.702 nan 8.230 nan 0.000 0.418 67 S N 3.305 118.907 115.700 -0.164 0.000 2.654 67 S HA 0.618 5.089 4.470 0.002 0.000 0.283 67 S C -0.902 173.761 174.600 0.105 0.000 1.180 67 S CA -0.372 57.732 58.200 -0.160 0.000 1.021 67 S CB 1.973 65.063 63.200 -0.185 0.000 1.018 67 S HN 0.428 nan 8.310 nan 0.000 0.532 68 F N 1.603 121.498 119.950 -0.092 0.000 2.574 68 F HA 0.467 4.995 4.527 0.002 0.000 0.313 68 F C -0.754 174.962 175.800 -0.141 0.000 1.130 68 F CA -1.024 56.942 58.000 -0.057 0.000 0.936 68 F CB 1.172 40.179 39.000 0.012 0.000 1.219 68 F HN 0.407 nan 8.300 nan 0.000 0.445 69 V N 4.541 124.067 119.914 -0.646 0.000 2.372 69 V HA 0.631 4.752 4.120 0.002 0.000 0.261 69 V C 0.489 176.320 176.094 -0.439 0.000 1.055 69 V CA 0.357 62.391 62.300 -0.444 0.000 0.930 69 V CB 0.250 31.843 31.823 -0.384 0.000 1.031 69 V HN 0.988 nan 8.190 nan 0.000 0.479 70 A N 4.526 127.345 122.820 -0.002 0.000 2.238 70 A HA 0.393 4.714 4.320 0.002 0.000 0.210 70 A C 0.757 178.428 177.584 0.144 0.000 1.179 70 A CA 0.658 52.868 52.037 0.290 0.000 0.827 70 A CB -0.142 19.118 19.000 0.434 0.000 0.856 70 A HN 1.108 nan 8.150 nan 0.000 0.488 71 K N -3.173 117.244 120.400 0.028 0.000 2.801 71 K HA 0.465 4.786 4.320 0.002 0.000 0.287 71 K C -0.216 176.375 176.600 -0.015 0.000 1.084 71 K CA -0.423 55.876 56.287 0.019 0.000 0.901 71 K CB -0.186 32.351 32.500 0.061 0.000 1.405 71 K HN 1.566 nan 8.250 nan 0.000 0.378 72 G N 0.895 109.685 108.800 -0.017 0.000 2.549 72 G HA2 -0.011 3.950 3.960 0.002 0.000 0.404 72 G HA3 -0.011 3.950 3.960 0.002 0.000 0.404 72 G C -1.521 173.351 174.900 -0.046 0.000 1.292 72 G CA -0.153 44.933 45.100 -0.024 0.000 0.935 72 G HN 0.914 nan 8.290 nan 0.000 0.512 73 E N -1.279 118.894 120.200 -0.046 0.000 2.390 73 E HA 0.657 5.008 4.350 0.002 0.000 0.277 73 E C 0.182 176.732 176.600 -0.083 0.000 0.939 73 E CA -0.107 56.253 56.400 -0.066 0.000 0.769 73 E CB 2.003 31.734 29.700 0.052 0.000 1.251 73 E HN 1.843 nan 8.360 nan 0.000 0.450 74 G N 1.134 109.816 108.800 -0.197 0.000 2.348 74 G HA2 0.308 4.269 3.960 0.002 0.000 0.296 74 G HA3 0.308 4.269 3.960 0.002 0.000 0.296 74 G C -1.775 173.104 174.900 -0.034 0.000 1.258 74 G CA -0.861 44.212 45.100 -0.044 0.000 0.868 74 G HN 0.359 nan 8.290 nan 0.000 0.488 75 L N 0.701 122.042 121.223 0.196 0.000 2.331 75 L HA 0.834 5.175 4.340 0.002 0.000 0.275 75 L C 0.186 177.087 176.870 0.052 0.000 1.022 75 L CA -0.785 54.175 54.840 0.200 0.000 0.812 75 L CB 1.956 44.267 42.059 0.419 0.000 1.257 75 L HN 0.823 nan 8.230 nan 0.000 0.435 76 M N 1.195 120.672 119.600 -0.204 0.000 2.550 76 M HA 0.819 5.300 4.480 0.002 0.000 0.292 76 M C -1.237 174.483 176.300 -0.967 0.000 1.221 76 M CA -0.367 54.556 55.300 -0.628 0.000 0.873 76 M CB 2.750 35.149 32.600 -0.336 0.000 1.727 76 M HN 0.541 nan 8.290 nan 0.000 0.459 77 G N 2.927 110.788 108.800 -1.565 0.000 2.739 77 G HA2 0.576 4.537 3.960 0.002 0.000 0.291 77 G HA3 0.576 4.537 3.960 0.002 0.000 0.291 77 G C -1.621 172.870 174.900 -0.682 0.000 1.478 77 G CA -0.733 43.696 45.100 -1.119 0.000 1.062 77 G HN 0.792 nan 8.290 nan 0.000 0.532 78 R N 0.692 121.016 120.500 -0.294 0.000 2.457 78 R HA 0.636 4.977 4.340 0.002 0.000 0.284 78 R C -0.768 175.534 176.300 0.004 0.000 1.024 78 R CA -0.581 55.448 56.100 -0.118 0.000 1.025 78 R CB 2.220 32.474 30.300 -0.077 0.000 1.063 78 R HN 0.288 nan 8.270 nan 0.000 0.493 79 V N 4.266 124.218 119.914 0.062 0.000 2.482 79 V HA 0.242 4.363 4.120 0.002 0.000 0.295 79 V C -0.043 176.085 176.094 0.057 0.000 1.026 79 V CA -0.785 61.568 62.300 0.089 0.000 0.856 79 V CB 1.568 33.480 31.823 0.148 0.000 1.001 79 V HN 0.608 nan 8.190 nan 0.000 0.424 80 V N 3.447 123.382 119.914 0.034 0.000 3.109 80 V HA 0.735 4.856 4.120 0.002 0.000 0.317 80 V C -2.440 173.650 176.094 -0.006 0.000 1.074 80 V CA -2.543 59.764 62.300 0.012 0.000 1.033 80 V CB 1.135 32.965 31.823 0.012 0.000 1.111 80 V HN 0.700 nan 8.190 nan 0.000 0.458 81 P HA 0.370 nan 4.420 nan 0.000 0.269 81 P C 0.293 177.573 177.300 -0.033 0.000 1.263 81 P CA 1.503 64.574 63.100 -0.047 0.000 0.813 81 P CB 0.070 31.724 31.700 -0.076 0.000 0.868 82 G N 2.421 111.208 108.800 -0.022 0.000 3.320 82 G HA2 -0.093 3.868 3.960 0.002 0.000 0.430 82 G HA3 -0.093 3.868 3.960 0.002 0.000 0.430 82 G C -0.423 174.469 174.900 -0.013 0.000 0.806 82 G CA -0.564 44.526 45.100 -0.018 0.000 0.746 82 G HN 0.752 nan 8.290 nan 0.000 0.414 83 c N 1.866 120.463 118.600 -0.006 0.000 3.307 83 c HA 0.832 5.404 4.570 0.002 0.000 0.333 83 c C 0.881 174.966 174.090 -0.008 0.000 1.291 83 c CA 0.193 56.517 56.329 -0.007 0.000 1.273 83 c CB 1.206 43.715 42.510 -0.003 0.000 1.580 83 c HN 2.156 nan 8.230 nan 0.000 0.481 84 A N 1.620 124.429 122.820 -0.018 0.000 2.387 84 A HA 0.522 4.843 4.320 0.002 0.000 0.251 84 A C -0.384 177.183 177.584 -0.028 0.000 1.113 84 A CA 0.353 52.375 52.037 -0.025 0.000 0.794 84 A CB 0.121 19.101 19.000 -0.033 0.000 1.069 84 A HN 0.804 nan 8.150 nan 0.000 0.506 85 E N -0.672 119.503 120.200 -0.041 0.000 2.113 85 E HA 0.443 4.795 4.350 0.002 0.000 0.273 85 E C 0.522 177.068 176.600 -0.090 0.000 0.924 85 E CA -0.057 56.309 56.400 -0.055 0.000 0.764 85 E CB 1.334 31.000 29.700 -0.057 0.000 1.104 85 E HN 0.640 nan 8.360 nan 0.000 0.406 86 T N 3.039 117.522 114.554 -0.119 0.000 2.925 86 T HA 0.112 4.463 4.350 0.002 0.000 0.232 86 T C 0.443 175.022 174.700 -0.201 0.000 1.055 86 T CA 0.453 62.423 62.100 -0.215 0.000 1.419 86 T CB -0.245 68.428 68.868 -0.324 0.000 1.094 86 T HN 0.259 nan 8.240 nan 0.000 0.423 87 F N 1.405 121.274 119.950 -0.135 0.000 2.390 87 F HA 0.569 5.097 4.527 0.002 0.000 0.307 87 F C 0.678 176.263 175.800 -0.358 0.000 1.227 87 F CA -1.046 56.843 58.000 -0.186 0.000 1.179 87 F CB 0.361 39.314 39.000 -0.078 0.000 1.280 87 F HN 0.160 nan 8.300 nan 0.000 0.548 88 Q N -0.394 119.402 119.800 -0.006 0.000 2.501 88 Q HA 0.368 4.709 4.340 0.002 0.000 0.288 88 Q C -2.102 173.850 176.000 -0.081 0.000 1.051 88 Q CA -0.721 55.006 55.803 -0.128 0.000 0.788 88 Q CB 2.256 30.953 28.738 -0.069 0.000 1.469 88 Q HN 0.421 nan 8.270 nan 0.000 0.416 89 D N 1.024 121.379 120.400 -0.076 0.000 2.363 89 D HA 0.264 4.905 4.640 0.002 0.000 0.258 89 D C -0.749 175.517 176.300 -0.057 0.000 1.259 89 D CA 0.108 54.086 54.000 -0.036 0.000 0.921 89 D CB 1.137 41.957 40.800 0.034 0.000 1.201 89 D HN 0.546 nan 8.370 nan 0.000 0.524 90 S N -0.266 115.403 115.700 -0.051 0.000 4.213 90 S HA 0.556 5.027 4.470 0.002 0.000 0.198 90 S C 0.376 174.961 174.600 -0.025 0.000 0.970 90 S CA -0.403 57.775 58.200 -0.036 0.000 1.707 90 S CB 0.777 63.955 63.200 -0.036 0.000 0.685 90 S HN 0.021 nan 8.310 nan 0.000 0.736 91 S N 1.191 116.879 115.700 -0.020 0.000 2.680 91 S HA 0.451 4.923 4.470 0.002 0.000 0.153 91 S C -0.268 174.324 174.600 -0.014 0.000 1.224 91 S CA -0.169 58.022 58.200 -0.015 0.000 1.197 91 S CB -0.045 63.152 63.200 -0.006 0.000 1.634 91 S HN 1.467 nan 8.310 nan 0.000 0.422 139 F N 2.869 122.814 119.950 -0.008 0.000 2.445 139 F HA 0.641 5.169 4.527 0.002 0.000 0.359 139 F C 1.071 176.865 175.800 -0.010 0.000 1.101 139 F CA -0.605 57.390 58.000 -0.009 0.000 1.177 139 F CB 0.537 39.532 39.000 -0.009 0.000 1.110 139 F HN 0.652 nan 8.300 nan 0.000 0.522 140 R N 3.561 123.650 120.500 -0.684 0.000 3.228 140 R HA 0.554 4.895 4.340 0.002 0.000 0.229 140 R C -1.599 174.263 176.300 -0.730 0.000 1.583 140 R CA -0.860 54.927 56.100 -0.521 0.000 1.035 140 R CB 0.325 30.480 30.300 -0.241 0.000 1.696 140 R HN 0.532 nan 8.270 nan 0.000 0.523 141 D N 0.362 120.566 120.400 -0.327 0.000 2.629 141 D HA 0.391 5.032 4.640 0.002 0.000 0.250 141 D C -0.836 175.387 176.300 -0.129 0.000 1.126 141 D CA -0.572 53.320 54.000 -0.180 0.000 0.852 141 D CB 1.184 41.985 40.800 0.002 0.000 1.335 141 D HN 0.463 nan 8.370 nan 0.000 0.518 142 M N 2.417 121.946 119.600 -0.119 0.000 2.294 142 M HA 0.718 5.199 4.480 0.002 0.000 0.335 142 M C -1.100 175.171 176.300 -0.049 0.000 1.079 142 M CA -0.635 54.566 55.300 -0.166 0.000 0.982 142 M CB 1.942 34.468 32.600 -0.123 0.000 1.651 142 M HN 0.414 nan 8.290 nan 0.000 0.437 143 H N -0.948 118.143 119.070 0.035 0.000 3.003 143 H HA 0.435 4.992 4.556 0.002 0.000 0.327 143 H C -1.476 173.904 175.328 0.085 0.000 1.353 143 H CA -1.164 54.922 56.048 0.063 0.000 1.142 143 H CB 0.704 30.511 29.762 0.076 0.000 1.864 143 H HN 0.736 nan 8.280 nan 0.000 0.529 144 Q N 0.867 120.818 119.800 0.251 0.000 2.793 144 Q HA 0.048 4.389 4.340 0.002 0.000 0.220 144 Q C -0.154 175.962 176.000 0.193 0.000 1.123 144 Q CA -0.170 55.722 55.803 0.149 0.000 1.073 144 Q CB 0.506 29.317 28.738 0.122 0.000 1.315 144 Q HN 0.758 nan 8.270 nan 0.000 0.619 145 K N -0.861 119.560 120.400 0.035 0.000 2.485 145 K HA 0.116 4.437 4.320 0.002 0.000 0.277 145 K C -0.881 175.810 176.600 0.152 0.000 0.990 145 K CA -0.077 56.188 56.287 -0.038 0.000 0.994 145 K CB 0.355 32.764 32.500 -0.152 0.000 0.906 145 K HN 0.152 nan 8.250 nan 0.000 0.488 146 V N 3.789 123.917 119.914 0.357 0.000 2.325 146 V HA 0.122 4.243 4.120 0.002 0.000 0.280 146 V C -0.488 175.813 176.094 0.345 0.000 1.016 146 V CA -0.743 61.771 62.300 0.356 0.000 0.818 146 V CB 0.905 33.044 31.823 0.526 0.000 1.019 146 V HN 0.850 nan 8.190 nan 0.000 0.434 147 E N 2.361 122.637 120.200 0.127 0.000 2.318 147 E HA 0.415 4.766 4.350 0.002 0.000 0.265 147 E C -0.681 176.018 176.600 0.165 0.000 1.069 147 E CA -0.658 55.826 56.400 0.139 0.000 0.893 147 E CB 1.279 31.000 29.700 0.035 0.000 1.076 147 E HN 0.729 nan 8.360 nan 0.000 0.414 148 H N 1.541 120.671 119.070 0.099 0.000 2.467 148 H HA 0.447 5.004 4.556 0.002 0.000 0.331 148 H C -0.676 174.681 175.328 0.049 0.000 1.120 148 H CA -0.734 55.364 56.048 0.084 0.000 1.270 148 H CB 0.594 30.406 29.762 0.083 0.000 1.466 148 H HN 0.457 nan 8.280 nan 0.000 0.504 149 I N 3.342 123.582 120.570 -0.550 0.000 2.545 149 I HA 0.570 4.741 4.170 0.002 0.000 0.292 149 I C -0.951 174.900 176.117 -0.442 0.000 1.040 149 I CA -1.157 59.944 61.300 -0.332 0.000 1.068 149 I CB 2.247 40.151 38.000 -0.161 0.000 1.251 149 I HN 0.700 nan 8.210 nan 0.000 0.424 150 R N 2.750 123.124 120.500 -0.211 0.000 2.905 150 R HA 0.571 4.912 4.340 0.002 0.000 0.260 150 R C -0.887 175.321 176.300 -0.153 0.000 1.086 150 R CA -0.630 55.396 56.100 -0.123 0.000 0.978 150 R CB 1.146 31.457 30.300 0.018 0.000 1.215 150 R HN 0.609 nan 8.270 nan 0.000 0.480 151 T N 0.206 114.687 114.554 -0.121 0.000 2.946 151 T HA 0.294 4.645 4.350 0.002 0.000 0.311 151 T C 1.127 175.693 174.700 -0.224 0.000 1.063 151 T CA 1.691 63.686 62.100 -0.174 0.000 1.139 151 T CB 0.576 69.398 68.868 -0.076 0.000 0.994 151 T HN 0.868 nan 8.240 nan 0.000 0.547 152 G N 3.040 111.567 108.800 -0.455 0.000 2.254 152 G HA2 -0.198 3.763 3.960 0.002 0.000 0.225 152 G HA3 -0.198 3.763 3.960 0.002 0.000 0.225 152 G C -0.082 174.524 174.900 -0.490 0.000 1.003 152 G CA -0.267 44.588 45.100 -0.408 0.000 0.622 152 G HN 0.687 nan 8.290 nan 0.000 0.507 153 D N 1.640 121.782 120.400 -0.429 0.000 2.472 153 D HA 0.456 5.097 4.640 0.002 0.000 0.237 153 D C 0.329 176.443 176.300 -0.312 0.000 1.141 153 D CA 1.133 54.963 54.000 -0.283 0.000 0.875 153 D CB 0.894 41.572 40.800 -0.203 0.000 1.192 153 D HN 0.187 nan 8.370 nan 0.000 0.450 154 T N 2.248 116.736 114.554 -0.110 0.000 2.840 154 T HA 0.547 4.898 4.350 0.002 0.000 0.287 154 T C -0.001 174.702 174.700 0.006 0.000 0.991 154 T CA -0.526 61.581 62.100 0.011 0.000 0.964 154 T CB 0.731 69.654 68.868 0.092 0.000 0.954 154 T HN 0.087 nan 8.240 nan 0.000 0.438 155 I N 2.718 123.298 120.570 0.017 0.000 2.433 155 I HA 0.665 4.836 4.170 0.002 0.000 0.292 155 I C 0.258 176.372 176.117 -0.005 0.000 1.001 155 I CA -0.632 60.671 61.300 0.004 0.000 1.119 155 I CB 1.722 39.738 38.000 0.027 0.000 1.289 155 I HN 0.733 nan 8.210 nan 0.000 0.438 156 A N 3.743 126.549 122.820 -0.024 0.000 2.303 156 A HA 0.860 5.181 4.320 0.002 0.000 0.317 156 A C -0.230 177.321 177.584 -0.054 0.000 1.149 156 A CA -0.328 51.679 52.037 -0.050 0.000 0.822 156 A CB 0.788 19.747 19.000 -0.068 0.000 1.131 156 A HN 0.617 nan 8.150 nan 0.000 0.493 157 T N 2.282 116.801 114.554 -0.058 0.000 2.965 157 T HA 0.304 4.656 4.350 0.002 0.000 0.306 157 T C -0.815 173.907 174.700 0.037 0.000 0.991 157 T CA -0.269 61.826 62.100 -0.008 0.000 1.001 157 T CB -0.012 68.867 68.868 0.018 0.000 0.984 157 T HN 0.683 nan 8.240 nan 0.000 0.446 158 H N 3.813 122.893 119.070 0.017 0.000 2.871 158 H HA 0.211 4.768 4.556 0.002 0.000 0.355 158 H C -2.136 173.206 175.328 0.024 0.000 1.092 158 H CA -1.291 54.763 56.048 0.011 0.000 1.420 158 H CB 0.642 30.399 29.762 -0.008 0.000 1.400 158 H HN 0.298 nan 8.280 nan 0.000 0.604 159 P HA -0.014 nan 4.420 nan 0.000 0.266 159 P C 0.945 178.258 177.300 0.020 0.000 1.193 159 P CA 1.419 64.581 63.100 0.104 0.000 0.770 159 P CB 0.434 32.160 31.700 0.043 0.000 0.836 160 G N 0.470 109.265 108.800 -0.009 0.000 2.253 160 G HA2 -0.239 3.722 3.960 0.002 0.000 0.251 160 G HA3 -0.239 3.722 3.960 0.002 0.000 0.251 160 G C 0.098 174.879 174.900 -0.198 0.000 0.998 160 G CA 0.028 44.954 45.100 -0.290 0.000 0.621 160 G HN 0.564 nan 8.290 nan 0.000 0.524 161 V N 1.906 121.833 119.914 0.022 0.000 2.572 161 V HA 0.570 4.691 4.120 0.002 0.000 0.291 161 V C 0.964 177.173 176.094 0.191 0.000 1.039 161 V CA 0.218 62.566 62.300 0.079 0.000 1.055 161 V CB 1.186 33.072 31.823 0.105 0.000 0.969 161 V HN 1.115 nan 8.190 nan 0.000 0.482 162 A N 5.406 128.339 122.820 0.189 0.000 2.306 162 A HA 0.725 5.046 4.320 0.002 0.000 0.314 162 A C -0.273 177.428 177.584 0.195 0.000 1.164 162 A CA -0.474 51.733 52.037 0.283 0.000 0.822 162 A CB 0.826 20.017 19.000 0.317 0.000 1.130 162 A HN 0.839 nan 8.150 nan 0.000 0.496 163 Q N 0.936 120.859 119.800 0.205 0.000 2.421 163 Q HA 0.619 4.960 4.340 0.002 0.000 0.280 163 Q C -1.551 174.484 176.000 0.058 0.000 1.085 163 Q CA -0.642 55.142 55.803 -0.031 0.000 0.807 163 Q CB 2.643 31.299 28.738 -0.137 0.000 1.405 163 Q HN 0.890 nan 8.270 nan 0.000 0.419 164 W N 1.070 122.192 121.300 -0.296 0.000 3.217 164 W HA 0.652 5.313 4.660 0.002 0.000 0.323 164 W C -2.274 173.984 176.519 -0.435 0.000 1.216 164 W CA -0.814 56.449 57.345 -0.137 0.000 1.194 164 W CB 0.489 29.987 29.460 0.063 0.000 1.397 164 W HN 0.500 nan 8.180 nan 0.000 0.537 165 F N 2.697 122.953 119.950 0.510 0.000 2.540 165 F HA 0.467 4.995 4.527 0.002 0.000 0.317 165 F C -1.050 175.006 175.800 0.426 0.000 1.104 165 F CA -1.225 56.952 58.000 0.295 0.000 0.913 165 F CB 2.056 41.112 39.000 0.093 0.000 1.170 165 F HN 0.313 nan 8.300 nan 0.000 0.450 166 Y N 3.003 123.540 120.300 0.394 0.000 2.361 166 Y HA 0.326 4.877 4.550 0.002 0.000 0.337 166 Y C -0.710 175.250 175.900 0.101 0.000 0.965 166 Y CA -1.132 57.075 58.100 0.179 0.000 1.091 166 Y CB 1.419 39.924 38.460 0.076 0.000 1.182 166 Y HN 0.696 nan 8.280 nan 0.000 0.450 167 N N 5.430 123.760 118.700 -0.617 0.000 2.482 167 N HA 0.001 4.743 4.740 0.002 0.000 0.242 167 N C 0.013 175.040 175.510 -0.804 0.000 1.100 167 N CA -0.169 52.577 53.050 -0.506 0.000 0.946 167 N CB 0.502 38.812 38.487 -0.295 0.000 1.227 167 N HN 0.840 nan 8.380 nan 0.000 0.508 168 D N 2.484 122.656 120.400 -0.380 0.000 2.349 168 D HA -0.003 4.638 4.640 0.002 0.000 0.224 168 D C 0.880 177.178 176.300 -0.004 0.000 1.029 168 D CA -0.082 53.904 54.000 -0.024 0.000 0.879 168 D CB 0.131 41.124 40.800 0.322 0.000 0.906 168 D HN 0.434 nan 8.370 nan 0.000 0.528 169 G N -0.210 108.556 108.800 -0.056 0.000 2.557 169 G HA2 0.163 4.125 3.960 0.002 0.000 0.302 169 G HA3 0.163 4.125 3.960 0.002 0.000 0.302 169 G C 0.511 175.397 174.900 -0.023 0.000 1.311 169 G CA -0.448 44.648 45.100 -0.007 0.000 1.030 169 G HN 0.043 nan 8.290 nan 0.000 0.509 170 N N -0.898 117.801 118.700 -0.001 0.000 2.244 170 N HA -0.023 4.718 4.740 0.002 0.000 0.189 170 N C 1.207 176.714 175.510 -0.006 0.000 1.047 170 N CA 0.487 53.537 53.050 -0.000 0.000 0.870 170 N CB -0.163 38.332 38.487 0.012 0.000 1.041 170 N HN 0.489 nan 8.380 nan 0.000 0.448 171 Q N 0.934 120.735 119.800 0.002 0.000 2.584 171 Q HA 0.191 4.532 4.340 0.002 0.000 0.235 171 Q C -2.050 173.946 176.000 -0.007 0.000 1.079 171 Q CA -1.036 54.769 55.803 0.004 0.000 0.977 171 Q CB -0.952 27.793 28.738 0.012 0.000 1.293 171 Q HN 0.302 nan 8.270 nan 0.000 0.553 172 P HA 0.101 nan 4.420 nan 0.000 0.274 172 P C -0.721 176.573 177.300 -0.010 0.000 1.237 172 P CA -0.496 62.600 63.100 -0.005 0.000 0.793 172 P CB 0.381 32.089 31.700 0.014 0.000 0.977 173 L N 3.181 124.390 121.223 -0.023 0.000 2.289 173 L HA 0.418 4.759 4.340 0.002 0.000 0.285 173 L C -1.018 175.838 176.870 -0.022 0.000 1.049 173 L CA -0.227 54.591 54.840 -0.036 0.000 0.804 173 L CB 1.057 43.083 42.059 -0.055 0.000 1.195 173 L HN 0.038 nan 8.230 nan 0.000 0.428 174 V N 7.035 126.930 119.914 -0.031 0.000 2.380 174 V HA 0.422 4.543 4.120 0.002 0.000 0.286 174 V C -0.308 175.731 176.094 -0.090 0.000 1.015 174 V CA -0.390 61.902 62.300 -0.014 0.000 0.834 174 V CB 1.395 33.255 31.823 0.061 0.000 1.009 174 V HN 0.579 nan 8.190 nan 0.000 0.428 175 I N 5.197 125.662 120.570 -0.174 0.000 2.359 175 I HA 0.484 4.655 4.170 0.002 0.000 0.294 175 I C -0.109 175.772 176.117 -0.394 0.000 0.987 175 I CA -0.223 60.881 61.300 -0.326 0.000 1.225 175 I CB 1.846 39.507 38.000 -0.566 0.000 1.366 175 I HN 0.346 nan 8.210 nan 0.000 0.466 176 V N 5.467 125.164 119.914 -0.361 0.000 2.628 176 V HA 0.696 4.817 4.120 0.002 0.000 0.306 176 V C -0.524 175.153 176.094 -0.694 0.000 1.045 176 V CA -0.026 61.939 62.300 -0.558 0.000 0.905 176 V CB 2.155 33.621 31.823 -0.595 0.000 0.997 176 V HN 0.772 nan 8.190 nan 0.000 0.436 177 S N 3.255 118.224 115.700 -1.217 0.000 2.575 177 S HA 0.534 5.005 4.470 0.002 0.000 0.278 177 S C -1.085 172.610 174.600 -1.508 0.000 1.139 177 S CA -0.333 57.155 58.200 -1.186 0.000 0.954 177 S CB 1.894 64.512 63.200 -0.970 0.000 1.054 177 S HN 0.781 nan 8.310 nan 0.000 0.483 178 V N 5.305 124.424 119.914 -1.325 0.000 2.617 178 V HA 0.683 4.804 4.120 0.002 0.000 0.298 178 V C -1.200 174.514 176.094 -0.634 0.000 1.048 178 V CA -0.458 61.316 62.300 -0.877 0.000 0.964 178 V CB 1.214 32.552 31.823 -0.809 0.000 1.004 178 V HN 0.798 nan 8.190 nan 0.000 0.466 179 L N 5.006 125.974 121.223 -0.425 0.000 2.376 179 L HA 0.484 4.825 4.340 0.002 0.000 0.275 179 L C -0.859 175.891 176.870 -0.199 0.000 0.987 179 L CA -0.590 54.052 54.840 -0.331 0.000 0.828 179 L CB 1.860 43.729 42.059 -0.317 0.000 1.249 179 L HN 0.602 nan 8.230 nan 0.000 0.409 180 D N 3.311 123.617 120.400 -0.157 0.000 2.422 180 D HA 0.142 4.783 4.640 0.002 0.000 0.227 180 D C 0.622 176.888 176.300 -0.057 0.000 1.190 180 D CA -0.237 53.706 54.000 -0.096 0.000 0.905 180 D CB 1.185 41.934 40.800 -0.086 0.000 1.034 180 D HN 0.252 nan 8.370 nan 0.000 0.507 181 L N 3.438 124.634 121.223 -0.045 0.000 2.179 181 L HA 0.113 4.454 4.340 0.002 0.000 0.208 181 L C 2.243 179.116 176.870 0.004 0.000 1.096 181 L CA 1.084 55.912 54.840 -0.019 0.000 0.779 181 L CB -0.675 41.371 42.059 -0.022 0.000 0.922 181 L HN 0.525 nan 8.230 nan 0.000 0.443 182 A N -1.943 120.880 122.820 0.005 0.000 2.218 182 A HA 0.070 4.391 4.320 0.002 0.000 0.209 182 A C 1.467 179.067 177.584 0.025 0.000 1.168 182 A CA 0.347 52.399 52.037 0.025 0.000 0.804 182 A CB -0.338 18.683 19.000 0.034 0.000 0.834 182 A HN 0.289 nan 8.150 nan 0.000 0.482 183 S N -0.207 115.488 115.700 -0.008 0.000 2.579 183 S HA 0.132 4.603 4.470 0.002 0.000 0.275 183 S C 1.310 175.891 174.600 -0.031 0.000 1.345 183 S CA 0.347 58.516 58.200 -0.052 0.000 1.031 183 S CB 0.289 63.414 63.200 -0.125 0.000 0.892 183 S HN 0.737 nan 8.310 nan 0.000 0.529 184 H N 2.268 121.364 119.070 0.043 0.000 2.518 184 H HA 0.038 4.595 4.556 0.002 0.000 0.289 184 H C 1.685 177.035 175.328 0.037 0.000 1.051 184 H CA 1.618 57.690 56.048 0.039 0.000 1.280 184 H CB -0.348 29.437 29.762 0.039 0.000 1.380 184 H HN 0.706 nan 8.280 nan 0.000 0.566 185 Q N 0.191 119.846 119.800 -0.243 0.000 2.226 185 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 185 Q C 0.404 176.404 176.000 -0.001 0.000 0.975 185 Q CA 0.936 56.679 55.803 -0.101 0.000 0.866 185 Q CB 0.012 28.670 28.738 -0.133 0.000 0.915 185 Q HN 0.425 nan 8.270 nan 0.000 0.440 186 N N 0.838 119.546 118.700 0.012 0.000 2.439 186 N HA -0.030 4.711 4.740 0.002 0.000 0.243 186 N C 0.093 175.642 175.510 0.065 0.000 1.088 186 N CA 0.127 53.208 53.050 0.050 0.000 0.940 186 N CB 0.663 39.179 38.487 0.049 0.000 1.180 186 N HN 0.020 nan 8.380 nan 0.000 0.505 187 Q N 2.255 122.096 119.800 0.068 0.000 2.444 187 Q HA 0.032 4.374 4.340 0.002 0.000 0.206 187 Q C 0.326 176.370 176.000 0.072 0.000 0.948 187 Q CA 0.257 56.100 55.803 0.067 0.000 0.946 187 Q CB 0.345 29.116 28.738 0.054 0.000 1.027 187 Q HN 0.543 nan 8.270 nan 0.000 0.513 188 L N -0.330 120.945 121.223 0.087 0.000 2.597 188 L HA 0.207 4.548 4.340 0.002 0.000 0.188 188 L C 0.579 177.494 176.870 0.075 0.000 1.333 188 L CA 1.083 55.979 54.840 0.094 0.000 1.543 188 L CB -0.170 41.969 42.059 0.134 0.000 1.504 188 L HN -0.073 nan 8.230 nan 0.000 0.813 189 D N -2.244 118.202 120.400 0.078 0.000 2.566 189 D HA 0.329 4.970 4.640 0.002 0.000 0.254 189 D C -0.392 175.942 176.300 0.057 0.000 1.090 189 D CA -0.523 53.516 54.000 0.065 0.000 1.034 189 D CB 1.820 42.666 40.800 0.076 0.000 1.434 189 D HN -0.119 nan 8.370 nan 0.000 0.509 190 R N 0.670 121.204 120.500 0.056 0.000 3.298 190 R HA 0.232 4.573 4.340 0.002 0.000 0.249 190 R C -0.697 175.653 176.300 0.083 0.000 1.563 190 R CA 0.095 56.231 56.100 0.060 0.000 1.378 190 R CB -0.678 29.654 30.300 0.052 0.000 1.250 190 R HN 0.187 nan 8.270 nan 0.000 0.580 191 N N 0.093 118.819 118.700 0.042 0.000 2.240 191 N HA 0.365 5.106 4.740 0.002 0.000 0.302 191 N C -2.909 172.571 175.510 -0.050 0.000 1.106 191 N CA -1.827 51.206 53.050 -0.028 0.000 0.778 191 N CB 2.104 40.679 38.487 0.147 0.000 1.431 191 N HN -0.071 nan 8.380 nan 0.000 0.479 192 P HA 0.313 nan 4.420 nan 0.000 0.281 192 P C -0.833 176.645 177.300 0.297 0.000 1.252 192 P CA -0.121 63.019 63.100 0.067 0.000 0.778 192 P CB 0.749 32.411 31.700 -0.064 0.000 0.895 193 R N 4.118 124.794 120.500 0.293 0.000 2.472 193 R HA 0.334 4.675 4.340 0.002 0.000 0.294 193 R C -2.501 173.803 176.300 0.007 0.000 1.243 193 R CA -1.810 54.403 56.100 0.188 0.000 1.023 193 R CB 1.824 32.198 30.300 0.123 0.000 1.157 193 R HN 0.408 nan 8.270 nan 0.000 0.530 194 P HA 0.103 nan 4.420 nan 0.000 0.281 194 P C -0.851 175.934 177.300 -0.858 0.000 1.252 194 P CA 0.012 62.548 63.100 -0.940 0.000 0.778 194 P CB 0.615 31.817 31.700 -0.830 0.000 0.895 195 F N 2.537 121.837 119.950 -1.084 0.000 2.411 195 F HA 0.330 4.858 4.527 0.002 0.000 0.352 195 F C 0.377 175.597 175.800 -0.965 0.000 1.123 195 F CA -0.771 56.666 58.000 -0.939 0.000 1.044 195 F CB 1.109 39.321 39.000 -1.314 0.000 1.135 195 F HN 0.242 nan 8.300 nan 0.000 0.461 196 Y N 4.069 124.236 120.300 -0.222 0.000 2.341 196 Y HA 0.202 4.754 4.550 0.002 0.000 0.340 196 Y C 0.687 176.544 175.900 -0.073 0.000 0.997 196 Y CA -0.767 57.243 58.100 -0.150 0.000 1.149 196 Y CB 0.843 39.230 38.460 -0.121 0.000 1.171 196 Y HN 0.496 nan 8.280 nan 0.000 0.494 197 L N 2.437 123.719 121.223 0.098 0.000 2.056 197 L HA -0.129 4.212 4.340 0.002 0.000 0.207 197 L C 1.868 178.802 176.870 0.105 0.000 1.078 197 L CA 2.170 57.087 54.840 0.128 0.000 0.749 197 L CB -0.976 41.174 42.059 0.152 0.000 0.901 197 L HN 0.837 nan 8.230 nan 0.000 0.433 198 A N -1.735 121.131 122.820 0.076 0.000 1.989 198 A HA 0.478 4.799 4.320 0.002 0.000 0.201 198 A C 1.417 178.989 177.584 -0.019 0.000 1.720 198 A CA 0.441 52.490 52.037 0.020 0.000 0.956 198 A CB -1.125 17.869 19.000 -0.011 0.000 1.094 198 A HN 0.279 nan 8.150 nan 0.000 0.561 199 G N 0.738 109.501 108.800 -0.063 0.000 2.484 199 G HA2 0.322 4.284 3.960 0.002 0.000 0.235 199 G HA3 0.322 4.284 3.960 0.002 0.000 0.235 199 G C -0.345 174.450 174.900 -0.175 0.000 1.282 199 G CA 0.049 45.052 45.100 -0.161 0.000 0.857 199 G HN 0.329 nan 8.290 nan 0.000 0.571 200 N N -0.002 118.603 118.700 -0.158 0.000 2.456 200 N HA 0.257 4.998 4.740 0.002 0.000 0.288 200 N C -0.693 174.705 175.510 -0.187 0.000 1.059 200 N CA -0.607 52.359 53.050 -0.140 0.000 0.946 200 N CB 1.249 39.685 38.487 -0.083 0.000 1.150 200 N HN 0.459 nan 8.380 nan 0.000 0.479 201 N N 3.404 122.000 118.700 -0.174 0.000 2.569 201 N HA 0.449 5.190 4.740 0.002 0.000 0.254 201 N C -2.374 173.097 175.510 -0.065 0.000 1.004 201 N CA -2.035 50.932 53.050 -0.139 0.000 0.904 201 N CB 1.805 40.201 38.487 -0.152 0.000 1.165 201 N HN 0.328 nan 8.380 nan 0.000 0.513 202 P HA 0.045 nan 4.420 nan 0.000 0.230 202 P C 0.728 178.019 177.300 -0.016 0.000 1.168 202 P CA 0.753 63.834 63.100 -0.031 0.000 0.793 202 P CB 0.483 32.166 31.700 -0.027 0.000 0.851 203 Q N -0.286 119.515 119.800 0.002 0.000 2.224 203 Q HA 0.109 4.450 4.340 0.002 0.000 0.203 203 Q C 1.176 177.182 176.000 0.010 0.000 0.970 203 Q CA 0.830 56.647 55.803 0.024 0.000 0.865 203 Q CB -0.503 28.274 28.738 0.065 0.000 0.922 203 Q HN 0.208 nan 8.270 nan 0.000 0.445 204 G N 1.309 110.112 108.800 0.005 0.000 2.698 204 G HA2 -0.329 3.632 3.960 0.002 0.000 0.233 204 G HA3 -0.329 3.632 3.960 0.002 0.000 0.233 204 G C -0.667 174.158 174.900 -0.125 0.000 1.352 204 G CA -0.405 44.666 45.100 -0.049 0.000 0.879 204 G HN 0.362 nan 8.290 nan 0.000 0.567 205 Q N 0.623 120.180 119.800 -0.404 0.000 3.184 205 Q HA 0.329 4.670 4.340 0.002 0.000 0.288 205 Q C 1.879 177.310 176.000 -0.949 0.000 1.412 205 Q CA 0.236 55.353 55.803 -1.143 0.000 0.991 205 Q CB 0.381 28.503 28.738 -1.025 0.000 1.688 205 Q HN 1.160 nan 8.270 nan 0.000 0.554 206 V N -2.352 117.271 119.914 -0.485 0.000 3.141 206 V HA -0.135 3.986 4.120 0.002 0.000 0.265 206 V C 1.306 177.108 176.094 -0.487 0.000 1.126 206 V CA 0.782 62.895 62.300 -0.311 0.000 1.141 206 V CB -0.905 30.857 31.823 -0.102 0.000 0.743 206 V HN 0.809 nan 8.190 nan 0.000 0.492 207 W N 0.412 121.513 121.300 -0.331 0.000 3.047 207 W HA 0.542 5.203 4.660 0.002 0.000 0.250 207 W C 0.520 177.131 176.519 0.154 0.000 1.314 207 W CA -0.747 56.504 57.345 -0.156 0.000 1.540 207 W CB -0.540 28.972 29.460 0.087 0.000 1.127 207 W HN 0.130 nan 8.180 nan 0.000 0.679 208 I N 1.331 121.687 120.570 -0.357 0.000 2.750 208 I HA 0.205 4.376 4.170 0.002 0.000 0.308 208 I C 1.258 177.322 176.117 -0.089 0.000 1.016 208 I CA -0.867 60.366 61.300 -0.112 0.000 1.098 208 I CB 2.079 39.899 38.000 -0.299 0.000 1.279 208 I HN -0.055 nan 8.210 nan 0.000 0.454 209 E N 3.215 123.404 120.200 -0.018 0.000 2.021 209 E HA -0.067 4.284 4.350 0.002 0.000 0.189 209 E C 1.776 178.325 176.600 -0.085 0.000 0.980 209 E CA 1.054 57.407 56.400 -0.079 0.000 0.803 209 E CB -0.073 29.558 29.700 -0.115 0.000 0.766 209 E HN 0.919 nan 8.360 nan 0.000 0.449 210 G N 0.857 109.611 108.800 -0.076 0.000 3.155 210 G HA2 -0.121 3.840 3.960 0.002 0.000 0.213 210 G HA3 -0.121 3.840 3.960 0.002 0.000 0.213 210 G C 1.176 176.025 174.900 -0.085 0.000 1.196 210 G CA -0.163 44.895 45.100 -0.070 0.000 0.846 210 G HN -0.053 nan 8.290 nan 0.000 0.516 211 R N 0.749 121.179 120.500 -0.116 0.000 2.189 211 R HA 0.000 4.342 4.340 0.002 0.000 0.223 211 R C 0.913 177.151 176.300 -0.103 0.000 1.092 211 R CA -0.210 55.807 56.100 -0.139 0.000 0.989 211 R CB -0.473 29.695 30.300 -0.219 0.000 0.876 211 R HN 0.590 nan 8.270 nan 0.000 0.457 212 E N 1.641 121.794 120.200 -0.079 0.000 2.202 212 E HA -0.273 4.078 4.350 0.002 0.000 0.169 212 E C -0.782 175.784 176.600 -0.056 0.000 1.536 212 E CA 0.403 56.769 56.400 -0.057 0.000 0.664 212 E CB -1.362 28.310 29.700 -0.047 0.000 1.064 212 E HN 0.369 nan 8.360 nan 0.000 0.327 213 Q N -1.249 118.517 119.800 -0.058 0.000 2.388 213 Q HA -0.302 4.039 4.340 0.002 0.000 0.346 213 Q C 0.123 176.095 176.000 -0.045 0.000 1.319 213 Q CA 1.591 57.367 55.803 -0.045 0.000 1.023 213 Q CB -1.050 27.672 28.738 -0.025 0.000 1.247 213 Q HN 0.693 nan 8.270 nan 0.000 0.411 214 Q N -1.173 118.591 119.800 -0.061 0.000 2.377 214 Q HA 0.743 5.084 4.340 0.002 0.000 0.271 214 Q C -2.712 173.252 176.000 -0.060 0.000 1.077 214 Q CA -2.599 53.171 55.803 -0.054 0.000 0.820 214 Q CB 1.944 30.649 28.738 -0.055 0.000 1.347 214 Q HN -0.145 nan 8.270 nan 0.000 0.444 215 P HA -0.056 nan 4.420 nan 0.000 0.270 215 P C -1.258 176.011 177.300 -0.051 0.000 1.223 215 P CA -0.147 62.927 63.100 -0.044 0.000 0.785 215 P CB 0.456 32.134 31.700 -0.036 0.000 0.923 216 Q N 1.676 121.449 119.800 -0.045 0.000 2.456 216 Q HA 0.155 4.496 4.340 0.002 0.000 0.252 216 Q C -0.556 175.426 176.000 -0.029 0.000 1.042 216 Q CA -0.784 54.998 55.803 -0.035 0.000 0.766 216 Q CB 0.601 29.340 28.738 0.001 0.000 1.196 216 Q HN 0.260 nan 8.270 nan 0.000 0.504 217 K N 1.617 122.002 120.400 -0.026 0.000 2.138 217 K HA 0.165 4.486 4.320 0.002 0.000 0.251 217 K C 0.322 176.932 176.600 0.016 0.000 1.015 217 K CA -0.545 55.732 56.287 -0.017 0.000 0.917 217 K CB 0.216 32.707 32.500 -0.015 0.000 1.021 217 K HN 0.614 nan 8.250 nan 0.000 0.485 218 N N -0.360 118.356 118.700 0.027 0.000 2.288 218 N HA -0.013 4.728 4.740 0.002 0.000 0.237 218 N C 0.942 176.504 175.510 0.086 0.000 1.311 218 N CA -0.065 53.031 53.050 0.076 0.000 0.909 218 N CB 0.261 38.790 38.487 0.070 0.000 1.167 218 N HN 0.585 nan 8.380 nan 0.000 0.476 219 I N -0.859 119.788 120.570 0.129 0.000 2.315 219 I HA -0.187 3.984 4.170 0.002 0.000 0.248 219 I C 1.375 177.636 176.117 0.240 0.000 1.117 219 I CA 0.697 62.099 61.300 0.170 0.000 1.404 219 I CB -0.207 37.940 38.000 0.245 0.000 1.071 219 I HN 0.424 nan 8.210 nan 0.000 0.419 220 L N 0.574 121.956 121.223 0.265 0.000 2.191 220 L HA -0.224 4.118 4.340 0.002 0.000 0.212 220 L C 2.206 179.227 176.870 0.253 0.000 1.103 220 L CA 1.517 56.557 54.840 0.333 0.000 0.769 220 L CB -1.766 40.428 42.059 0.225 0.000 0.908 220 L HN 0.393 nan 8.230 nan 0.000 0.438 221 N N 0.278 119.060 118.700 0.136 0.000 2.205 221 N HA -0.162 4.579 4.740 0.002 0.000 0.186 221 N C 1.705 177.242 175.510 0.046 0.000 1.015 221 N CA 1.367 54.463 53.050 0.077 0.000 0.862 221 N CB 0.076 38.583 38.487 0.033 0.000 0.986 221 N HN 0.406 nan 8.380 nan 0.000 0.429 222 G N -0.919 107.869 108.800 -0.020 0.000 2.744 222 G HA2 0.042 4.003 3.960 0.002 0.000 0.211 222 G HA3 0.042 4.003 3.960 0.002 0.000 0.211 222 G C 0.112 174.861 174.900 -0.252 0.000 1.143 222 G CA -0.187 44.812 45.100 -0.168 0.000 0.788 222 G HN 0.132 nan 8.290 nan 0.000 0.534 223 F N 1.207 121.190 119.950 0.055 0.000 2.397 223 F HA 0.410 4.938 4.527 0.002 0.000 0.331 223 F C 1.175 177.003 175.800 0.046 0.000 1.090 223 F CA -1.048 56.984 58.000 0.052 0.000 1.065 223 F CB 1.290 40.330 39.000 0.067 0.000 1.184 223 F HN -0.103 nan 8.300 nan 0.000 0.499 224 T N -0.062 114.630 114.554 0.230 0.000 2.926 224 T HA 0.149 4.500 4.350 0.002 0.000 0.307 224 T C -2.046 172.739 174.700 0.142 0.000 1.059 224 T CA -1.380 60.804 62.100 0.140 0.000 1.122 224 T CB 1.132 70.060 68.868 0.100 0.000 0.972 224 T HN 0.315 nan 8.240 nan 0.000 0.545 225 P HA -0.077 nan 4.420 nan 0.000 0.222 225 P C 1.505 178.852 177.300 0.078 0.000 1.147 225 P CA 0.731 63.885 63.100 0.090 0.000 0.790 225 P CB 0.127 31.864 31.700 0.061 0.000 0.780 226 E N -0.162 120.077 120.200 0.066 0.000 2.016 226 E HA -0.102 4.250 4.350 0.002 0.000 0.190 226 E C 2.185 178.813 176.600 0.045 0.000 0.985 226 E CA 0.906 57.336 56.400 0.049 0.000 0.802 226 E CB -1.675 28.048 29.700 0.039 0.000 0.762 226 E HN 0.114 nan 8.360 nan 0.000 0.448 227 V N 1.291 121.234 119.914 0.049 0.000 2.392 227 V HA -0.212 3.909 4.120 0.002 0.000 0.249 227 V C 2.310 178.393 176.094 -0.019 0.000 1.059 227 V CA 1.364 63.672 62.300 0.014 0.000 1.051 227 V CB -0.425 31.418 31.823 0.033 0.000 0.658 227 V HN 0.129 nan 8.190 nan 0.000 0.455 228 L N 0.760 122.009 121.223 0.044 0.000 2.046 228 L HA 0.013 4.354 4.340 0.002 0.000 0.208 228 L C 2.625 179.601 176.870 0.176 0.000 1.077 228 L CA 2.508 57.409 54.840 0.102 0.000 0.747 228 L CB -1.382 40.791 42.059 0.189 0.000 0.896 228 L HN 0.383 nan 8.230 nan 0.000 0.432 229 A N -1.220 121.673 122.820 0.122 0.000 1.930 229 A HA -0.159 4.162 4.320 0.002 0.000 0.217 229 A C 2.249 179.876 177.584 0.071 0.000 1.175 229 A CA 1.297 53.401 52.037 0.111 0.000 0.627 229 A CB -0.363 18.677 19.000 0.067 0.000 0.815 229 A HN 0.291 nan 8.150 nan 0.000 0.443 230 K N 0.021 120.435 120.400 0.023 0.000 2.026 230 K HA -0.037 4.284 4.320 0.002 0.000 0.208 230 K C 2.266 178.833 176.600 -0.056 0.000 1.048 230 K CA 1.381 57.661 56.287 -0.012 0.000 0.929 230 K CB -0.863 31.622 32.500 -0.025 0.000 0.713 230 K HN 0.439 nan 8.250 nan 0.000 0.439 231 A N 0.128 122.873 122.820 -0.127 0.000 1.933 231 A HA -0.106 4.215 4.320 0.002 0.000 0.218 231 A C 1.775 179.143 177.584 -0.361 0.000 1.175 231 A CA 1.324 53.180 52.037 -0.302 0.000 0.628 231 A CB -0.485 18.221 19.000 -0.491 0.000 0.814 231 A HN 0.225 nan 8.150 nan 0.000 0.444 232 F N -1.550 118.370 119.950 -0.051 0.000 2.749 232 F HA 0.269 4.798 4.527 0.002 0.000 0.300 232 F C 0.618 176.404 175.800 -0.024 0.000 1.103 232 F CA 0.270 58.250 58.000 -0.035 0.000 1.342 232 F CB 0.045 39.027 39.000 -0.030 0.000 1.098 232 F HN 0.054 nan 8.300 nan 0.000 0.586 233 K N 1.297 121.767 120.400 0.117 0.000 3.244 233 K HA -0.192 4.129 4.320 0.002 0.000 0.270 233 K C -0.601 176.045 176.600 0.076 0.000 1.016 233 K CA 0.671 57.000 56.287 0.069 0.000 0.754 233 K CB -1.874 30.653 32.500 0.044 0.000 1.326 233 K HN 0.500 nan 8.250 nan 0.000 0.465 234 I N -4.590 116.031 120.570 0.085 0.000 3.264 234 I HA 0.482 4.653 4.170 0.002 0.000 0.315 234 I C -0.198 175.940 176.117 0.036 0.000 1.154 234 I CA -1.424 59.907 61.300 0.051 0.000 0.962 234 I CB 1.538 39.564 38.000 0.043 0.000 1.265 234 I HN -0.208 nan 8.210 nan 0.000 0.463 235 D N 1.595 122.004 120.400 0.014 0.000 2.371 235 D HA 0.147 4.788 4.640 0.002 0.000 0.256 235 D C 1.100 177.408 176.300 0.014 0.000 1.193 235 D CA -0.041 53.965 54.000 0.010 0.000 0.881 235 D CB 1.685 42.484 40.800 -0.002 0.000 1.143 235 D HN 0.434 nan 8.370 nan 0.000 0.473 236 V N 5.404 125.330 119.914 0.020 0.000 2.909 236 V HA -0.266 3.855 4.120 0.002 0.000 0.265 236 V C 2.262 178.366 176.094 0.016 0.000 1.128 236 V CA 1.729 64.044 62.300 0.025 0.000 1.149 236 V CB -0.619 31.218 31.823 0.024 0.000 0.725 236 V HN 0.551 nan 8.190 nan 0.000 0.511 237 R N -0.537 119.966 120.500 0.006 0.000 2.080 237 R HA -0.033 4.308 4.340 0.002 0.000 0.222 237 R C 2.390 178.685 176.300 -0.008 0.000 1.107 237 R CA 1.477 57.577 56.100 -0.000 0.000 0.980 237 R CB -0.790 29.507 30.300 -0.004 0.000 0.879 237 R HN 0.473 nan 8.270 nan 0.000 0.439 238 T N 1.673 116.218 114.554 -0.015 0.000 2.759 238 T HA -0.158 4.193 4.350 0.002 0.000 0.269 238 T C 2.031 176.709 174.700 -0.037 0.000 1.042 238 T CA 1.480 63.559 62.100 -0.034 0.000 1.140 238 T CB -0.234 68.608 68.868 -0.044 0.000 0.864 238 T HN 0.364 nan 8.240 nan 0.000 0.455 239 A N 1.639 124.453 122.820 -0.010 0.000 1.902 239 A HA -0.191 4.130 4.320 0.002 0.000 0.217 239 A C 2.305 179.898 177.584 0.016 0.000 1.181 239 A CA 1.511 53.556 52.037 0.012 0.000 0.623 239 A CB -0.590 18.445 19.000 0.057 0.000 0.818 239 A HN 0.600 nan 8.150 nan 0.000 0.443 240 Q N -0.635 119.174 119.800 0.013 0.000 2.119 240 Q HA -0.192 4.149 4.340 0.002 0.000 0.201 240 Q C 2.179 178.180 176.000 0.000 0.000 0.972 240 Q CA 1.399 57.211 55.803 0.014 0.000 0.847 240 Q CB -0.249 28.496 28.738 0.011 0.000 0.903 240 Q HN 0.767 nan 8.270 nan 0.000 0.433 241 Q N 0.530 120.321 119.800 -0.015 0.000 2.170 241 Q HA -0.092 4.249 4.340 0.002 0.000 0.203 241 Q C 2.117 178.098 176.000 -0.032 0.000 0.976 241 Q CA 0.804 56.592 55.803 -0.025 0.000 0.858 241 Q CB -0.075 28.642 28.738 -0.035 0.000 0.907 241 Q HN 0.419 nan 8.270 nan 0.000 0.433 242 L N 0.647 121.846 121.223 -0.039 0.000 2.265 242 L HA -0.204 4.137 4.340 0.002 0.000 0.215 242 L C 1.963 178.830 176.870 -0.005 0.000 1.117 242 L CA 1.156 55.967 54.840 -0.049 0.000 0.782 242 L CB -0.320 41.688 42.059 -0.084 0.000 0.914 242 L HN 0.355 nan 8.230 nan 0.000 0.441 243 Q N -0.402 119.406 119.800 0.014 0.000 2.451 243 Q HA -0.025 4.317 4.340 0.002 0.000 0.206 243 Q C -0.008 175.998 176.000 0.010 0.000 0.947 243 Q CA -0.117 55.705 55.803 0.032 0.000 0.937 243 Q CB -0.058 28.706 28.738 0.043 0.000 1.025 243 Q HN 0.478 nan 8.270 nan 0.000 0.511 244 N N 2.469 121.165 118.700 -0.007 0.000 2.702 244 N HA -0.210 4.531 4.740 0.002 0.000 0.261 244 N C -1.077 174.423 175.510 -0.016 0.000 0.965 244 N CA 0.015 53.054 53.050 -0.018 0.000 0.795 244 N CB -0.546 37.923 38.487 -0.029 0.000 0.909 244 N HN 0.367 nan 8.380 nan 0.000 0.546 245 Q N 1.006 120.800 119.800 -0.009 0.000 2.239 245 Q HA -0.058 4.283 4.340 0.002 0.000 0.286 245 Q C 0.455 176.446 176.000 -0.015 0.000 1.102 245 Q CA 0.276 56.073 55.803 -0.009 0.000 0.936 245 Q CB 0.565 29.301 28.738 -0.004 0.000 1.127 245 Q HN 0.266 nan 8.270 nan 0.000 0.380 246 Q N -0.663 119.125 119.800 -0.020 0.000 2.385 246 Q HA -0.215 4.127 4.340 0.002 0.000 0.215 246 Q C -0.593 175.392 176.000 -0.025 0.000 0.671 246 Q CA 0.977 56.768 55.803 -0.021 0.000 1.335 246 Q CB -1.646 27.082 28.738 -0.016 0.000 1.425 246 Q HN 0.828 nan 8.270 nan 0.000 0.781 247 D N 1.474 121.856 120.400 -0.030 0.000 2.451 247 D HA 0.020 4.661 4.640 0.002 0.000 0.254 247 D C 0.736 177.012 176.300 -0.040 0.000 1.204 247 D CA 0.647 54.626 54.000 -0.035 0.000 0.896 247 D CB 0.057 40.832 40.800 -0.042 0.000 1.136 247 D HN 0.301 nan 8.370 nan 0.000 0.499 248 N N 3.028 121.708 118.700 -0.033 0.000 2.336 248 N HA 0.032 4.773 4.740 0.002 0.000 0.189 248 N C 1.230 176.718 175.510 -0.036 0.000 1.113 248 N CA -0.255 52.776 53.050 -0.031 0.000 0.858 248 N CB 0.210 38.684 38.487 -0.021 0.000 0.970 248 N HN 0.291 nan 8.380 nan 0.000 0.471 249 R N 0.254 120.728 120.500 -0.044 0.000 2.115 249 R HA 0.055 4.396 4.340 0.002 0.000 0.230 249 R C 1.194 177.456 176.300 -0.063 0.000 1.111 249 R CA 0.722 56.794 56.100 -0.046 0.000 0.976 249 R CB -0.106 30.165 30.300 -0.047 0.000 0.870 249 R HN 0.221 nan 8.270 nan 0.000 0.445 250 G N 0.497 109.243 108.800 -0.089 0.000 2.681 250 G HA2 -0.351 3.610 3.960 0.002 0.000 0.220 250 G HA3 -0.351 3.610 3.960 0.002 0.000 0.220 250 G C -0.097 174.692 174.900 -0.186 0.000 1.353 250 G CA 0.122 45.144 45.100 -0.131 0.000 0.872 250 G HN 0.367 nan 8.290 nan 0.000 0.557 251 N N -0.741 117.801 118.700 -0.263 0.000 2.299 251 N HA 0.228 4.969 4.740 0.002 0.000 0.187 251 N C 0.744 176.064 175.510 -0.317 0.000 1.099 251 N CA 0.418 53.246 53.050 -0.370 0.000 0.867 251 N CB 0.015 38.122 38.487 -0.634 0.000 0.974 251 N HN 0.571 nan 8.380 nan 0.000 0.477 252 I N 2.940 123.405 120.570 -0.176 0.000 2.359 252 I HA 0.304 4.476 4.170 0.002 0.000 0.284 252 I C -0.240 175.852 176.117 -0.041 0.000 1.018 252 I CA -0.872 60.383 61.300 -0.075 0.000 1.173 252 I CB 0.768 38.775 38.000 0.012 0.000 1.326 252 I HN 0.016 nan 8.210 nan 0.000 0.462 253 I N 2.446 123.000 120.570 -0.028 0.000 2.863 253 I HA 0.632 4.803 4.170 0.002 0.000 0.311 253 I C -0.105 176.013 176.117 0.002 0.000 1.026 253 I CA -1.144 60.145 61.300 -0.019 0.000 1.077 253 I CB 1.811 39.795 38.000 -0.028 0.000 1.262 253 I HN 0.531 nan 8.210 nan 0.000 0.461 254 R N 2.678 123.179 120.500 0.002 0.000 2.438 254 R HA 0.463 4.804 4.340 0.002 0.000 0.287 254 R C -1.266 175.052 176.300 0.030 0.000 1.077 254 R CA -0.348 55.760 56.100 0.013 0.000 1.034 254 R CB 1.132 31.438 30.300 0.009 0.000 0.993 254 R HN 0.637 nan 8.270 nan 0.000 0.459 255 V N 6.066 126.014 119.914 0.057 0.000 2.320 255 V HA 0.123 4.244 4.120 0.002 0.000 0.265 255 V C -0.291 175.849 176.094 0.076 0.000 1.048 255 V CA -0.545 61.799 62.300 0.075 0.000 0.865 255 V CB 1.092 32.960 31.823 0.076 0.000 1.043 255 V HN 0.730 nan 8.190 nan 0.000 0.474 256 Q N 3.746 123.580 119.800 0.056 0.000 2.296 256 Q HA 0.565 4.906 4.340 0.002 0.000 0.263 256 Q C 0.686 176.722 176.000 0.061 0.000 1.026 256 Q CA 0.813 56.645 55.803 0.049 0.000 0.912 256 Q CB 1.224 29.979 28.738 0.029 0.000 1.198 256 Q HN 1.068 nan 8.270 nan 0.000 0.407 257 G N 4.015 112.856 108.800 0.068 0.000 2.373 257 G HA2 -0.089 3.872 3.960 0.002 0.000 0.634 257 G HA3 -0.089 3.872 3.960 0.002 0.000 0.634 257 G C -2.687 172.265 174.900 0.088 0.000 1.267 257 G CA -1.113 44.025 45.100 0.063 0.000 1.008 257 G HN 0.504 nan 8.290 nan 0.000 0.497 258 P HA 0.431 nan 4.420 nan 0.000 0.251 258 P C -0.435 176.890 177.300 0.042 0.000 1.718 258 P CA -0.392 62.740 63.100 0.054 0.000 1.119 258 P CB -0.127 31.584 31.700 0.018 0.000 1.762 259 F N 2.324 122.210 119.950 -0.108 0.000 2.625 259 F HA 0.026 4.554 4.527 0.002 0.000 0.373 259 F C 0.216 175.920 175.800 -0.160 0.000 1.158 259 F CA -0.022 57.852 58.000 -0.211 0.000 1.354 259 F CB -0.473 38.267 39.000 -0.432 0.000 1.692 259 F HN 0.062 nan 8.300 nan 0.000 0.634 260 S N 1.271 116.876 115.700 -0.158 0.000 2.437 260 S HA 0.169 4.641 4.470 0.002 0.000 0.304 260 S C 0.902 175.377 174.600 -0.208 0.000 1.167 260 S CA -0.536 57.589 58.200 -0.124 0.000 1.106 260 S CB 1.139 64.291 63.200 -0.080 0.000 1.099 260 S HN 0.330 nan 8.310 nan 0.000 0.524 261 V N 2.786 122.605 119.914 -0.158 0.000 3.473 261 V HA 0.290 4.411 4.120 0.002 0.000 0.253 261 V C 0.142 176.224 176.094 -0.020 0.000 1.340 261 V CA 0.381 62.601 62.300 -0.133 0.000 1.103 261 V CB 0.049 31.782 31.823 -0.150 0.000 0.881 261 V HN 0.752 nan 8.190 nan 0.000 0.451 262 I N 0.058 120.535 120.570 -0.155 0.000 2.439 262 I HA 0.519 4.690 4.170 0.002 0.000 0.285 262 I C 0.706 176.655 176.117 -0.281 0.000 1.021 262 I CA -0.610 60.415 61.300 -0.459 0.000 1.091 262 I CB 2.074 39.656 38.000 -0.696 0.000 1.242 262 I HN -0.047 nan 8.210 nan 0.000 0.439 263 R N 4.520 124.876 120.500 -0.239 0.000 2.056 263 R HA 0.296 4.637 4.340 0.002 0.000 0.215 263 R C -1.909 174.329 176.300 -0.103 0.000 1.205 263 R CA 0.493 56.517 56.100 -0.127 0.000 1.020 263 R CB -1.384 28.868 30.300 -0.080 0.000 0.911 263 R HN 0.371 nan 8.270 nan 0.000 0.451 264 P HA 0.372 nan 4.420 nan 0.000 0.253 264 P C -2.669 174.609 177.300 -0.036 0.000 1.599 264 P CA -1.913 61.156 63.100 -0.051 0.000 1.189 264 P CB 1.439 33.126 31.700 -0.023 0.000 1.347 265 P HA 0.033 nan 4.420 nan 0.000 0.240 265 P C -0.777 176.559 177.300 0.060 0.000 1.594 265 P CA 0.357 63.478 63.100 0.036 0.000 1.184 265 P CB -0.557 31.154 31.700 0.018 0.000 1.915 266 L N 0.256 121.520 121.223 0.067 0.000 2.356 266 L HA 0.634 4.975 4.340 0.002 0.000 0.277 266 L C 0.054 176.961 176.870 0.062 0.000 0.996 266 L CA -1.262 53.608 54.840 0.050 0.000 0.822 266 L CB 1.684 43.759 42.059 0.027 0.000 1.256 266 L HN 0.040 nan 8.230 nan 0.000 0.413 267 R N 1.731 122.259 120.500 0.048 0.000 2.297 267 R HA 0.823 5.164 4.340 0.002 0.000 0.308 267 R C -0.542 175.770 176.300 0.019 0.000 1.029 267 R CA -0.460 55.661 56.100 0.035 0.000 0.929 267 R CB 1.244 31.560 30.300 0.026 0.000 1.046 267 R HN 0.684 nan 8.270 nan 0.000 0.461 282 I N 1.210 121.797 120.570 0.028 0.000 2.933 282 I HA 0.331 4.502 4.170 0.002 0.000 0.306 282 I C 1.733 177.871 176.117 0.034 0.000 1.516 282 I CA -0.839 60.490 61.300 0.048 0.000 0.819 282 I CB 0.562 38.619 38.000 0.095 0.000 2.085 282 I HN 0.882 nan 8.210 nan 0.000 0.621 283 c N 0.491 119.100 118.600 0.015 0.000 2.403 283 c HA -0.084 4.487 4.570 0.002 0.000 0.282 283 c C 1.656 175.746 174.090 0.001 0.000 1.297 283 c CA 1.128 57.462 56.329 0.007 0.000 1.785 283 c CB -0.393 42.114 42.510 -0.005 0.000 1.963 283 c HN 0.650 nan 8.230 nan 0.000 0.507 284 S N 0.817 116.518 115.700 0.001 0.000 3.158 284 S HA 0.700 5.171 4.470 0.002 0.000 0.215 284 S C -0.139 174.462 174.600 0.002 0.000 1.359 284 S CA 0.302 58.498 58.200 -0.007 0.000 0.974 284 S CB -0.185 63.009 63.200 -0.011 0.000 1.336 284 S HN 0.761 nan 8.310 nan 0.000 0.488 285 A N 2.840 125.662 122.820 0.003 0.000 2.527 285 A HA 0.747 5.068 4.320 0.002 0.000 0.293 285 A C -0.534 177.046 177.584 -0.006 0.000 1.117 285 A CA -0.926 51.116 52.037 0.008 0.000 0.723 285 A CB 1.147 20.165 19.000 0.030 0.000 1.313 285 A HN 0.598 nan 8.150 nan 0.000 0.411 286 R N 0.526 121.022 120.500 -0.007 0.000 2.196 286 R HA 0.444 4.785 4.340 0.002 0.000 0.340 286 R C -0.556 175.733 176.300 -0.017 0.000 1.043 286 R CA -0.197 55.895 56.100 -0.014 0.000 0.883 286 R CB 0.345 30.637 30.300 -0.013 0.000 1.078 286 R HN 0.696 nan 8.270 nan 0.000 0.462 287 C N 2.538 121.823 119.300 -0.024 0.000 2.974 287 C HA 0.242 4.703 4.460 0.002 0.000 0.282 287 C C -0.171 174.803 174.990 -0.026 0.000 1.292 287 C CA -0.112 58.887 59.018 -0.031 0.000 1.710 287 C CB -0.206 27.509 27.740 -0.042 0.000 2.036 287 C HN 0.726 nan 8.230 nan 0.000 0.629 288 T N 0.249 114.789 114.554 -0.023 0.000 2.841 288 T HA 0.514 4.865 4.350 0.002 0.000 0.285 288 T C -1.310 173.377 174.700 -0.021 0.000 0.991 288 T CA -0.179 61.908 62.100 -0.022 0.000 0.966 288 T CB 2.322 71.176 68.868 -0.024 0.000 0.962 288 T HN 0.121 nan 8.240 nan 0.000 0.438 289 D N 1.148 121.535 120.400 -0.022 0.000 2.523 289 D HA 0.409 5.050 4.640 0.002 0.000 0.236 289 D C -0.972 175.308 176.300 -0.032 0.000 1.094 289 D CA -0.564 53.423 54.000 -0.022 0.000 0.942 289 D CB 1.606 42.398 40.800 -0.013 0.000 1.447 289 D HN 0.394 nan 8.370 nan 0.000 0.479 290 N N 2.528 121.208 118.700 -0.033 0.000 2.483 290 N HA 0.206 4.947 4.740 0.002 0.000 0.267 290 N C 0.080 175.578 175.510 -0.021 0.000 0.998 290 N CA -0.219 52.805 53.050 -0.044 0.000 0.918 290 N CB 1.146 39.601 38.487 -0.053 0.000 1.215 290 N HN 0.422 nan 8.380 nan 0.000 0.500 291 L N 1.515 122.750 121.223 0.019 0.000 2.509 291 L HA 0.097 4.438 4.340 0.002 0.000 0.222 291 L C 0.741 177.679 176.870 0.114 0.000 1.123 291 L CA 0.357 55.237 54.840 0.066 0.000 0.856 291 L CB 0.088 42.212 42.059 0.109 0.000 0.985 291 L HN 0.376 nan 8.230 nan 0.000 0.456 292 D N 0.095 120.544 120.400 0.081 0.000 2.352 292 D HA -0.061 4.580 4.640 0.002 0.000 0.232 292 D C 0.233 176.480 176.300 -0.089 0.000 1.055 292 D CA 0.650 54.706 54.000 0.094 0.000 0.891 292 D CB -0.094 40.744 40.800 0.064 0.000 0.897 292 D HN 0.152 nan 8.370 nan 0.000 0.529 293 D N -0.165 120.154 120.400 -0.134 0.000 2.412 293 D HA 0.151 4.792 4.640 0.002 0.000 0.224 293 D C -1.958 174.116 176.300 -0.378 0.000 1.093 293 D CA -2.179 51.681 54.000 -0.234 0.000 0.850 293 D CB 1.713 42.428 40.800 -0.141 0.000 1.046 293 D HN -0.133 nan 8.370 nan 0.000 0.507 294 P HA -0.010 nan 4.420 nan 0.000 0.242 294 P C 0.854 177.781 177.300 -0.621 0.000 1.197 294 P CA 0.416 62.954 63.100 -0.936 0.000 0.765 294 P CB 0.180 30.995 31.700 -1.475 0.000 0.936 295 S N -1.892 113.590 115.700 -0.363 0.000 2.527 295 S HA 0.047 4.518 4.470 0.002 0.000 0.222 295 S C 1.288 175.812 174.600 -0.126 0.000 0.985 295 S CA 0.334 58.414 58.200 -0.201 0.000 0.921 295 S CB -0.894 62.225 63.200 -0.134 0.000 0.772 295 S HN 0.186 nan 8.310 nan 0.000 0.529 296 N N 1.293 119.913 118.700 -0.133 0.000 2.275 296 N HA 0.405 5.146 4.740 0.002 0.000 0.236 296 N C -0.149 175.334 175.510 -0.044 0.000 1.154 296 N CA -0.117 52.892 53.050 -0.068 0.000 0.866 296 N CB 0.804 39.259 38.487 -0.054 0.000 1.093 296 N HN 0.425 nan 8.380 nan 0.000 0.515 297 A N 0.457 123.241 122.820 -0.061 0.000 2.322 297 A HA 0.195 4.516 4.320 0.002 0.000 0.269 297 A C 0.582 178.196 177.584 0.051 0.000 1.094 297 A CA -0.357 51.693 52.037 0.021 0.000 0.807 297 A CB 0.632 19.669 19.000 0.063 0.000 1.047 297 A HN 0.094 nan 8.150 nan 0.000 0.487 298 D N -0.065 120.373 120.400 0.064 0.000 2.162 298 D HA 0.020 4.661 4.640 0.002 0.000 0.203 298 D C 0.468 176.821 176.300 0.088 0.000 0.967 298 D CA 1.573 55.610 54.000 0.062 0.000 0.840 298 D CB 0.061 40.887 40.800 0.043 0.000 0.972 298 D HN 0.308 nan 8.370 nan 0.000 0.482 299 V N 0.202 120.191 119.914 0.124 0.000 2.569 299 V HA 0.399 4.520 4.120 0.002 0.000 0.301 299 V C -2.112 174.141 176.094 0.265 0.000 1.044 299 V CA -0.875 61.517 62.300 0.153 0.000 0.874 299 V CB 1.956 33.850 31.823 0.118 0.000 1.002 299 V HN 0.083 nan 8.190 nan 0.000 0.424 300 Y N 6.744 127.093 120.300 0.083 0.000 2.628 300 Y HA 0.543 5.094 4.550 0.002 0.000 0.354 300 Y C -0.240 175.704 175.900 0.074 0.000 1.061 300 Y CA -1.326 56.831 58.100 0.095 0.000 1.251 300 Y CB 0.951 39.438 38.460 0.045 0.000 1.098 300 Y HN 0.658 nan 8.280 nan 0.000 0.626 301 K N 6.182 126.545 120.400 -0.063 0.000 2.248 301 K HA 0.326 4.647 4.320 0.002 0.000 0.281 301 K C -2.259 174.172 176.600 -0.281 0.000 1.054 301 K CA -1.681 54.497 56.287 -0.182 0.000 0.903 301 K CB 1.527 34.007 32.500 -0.033 0.000 1.077 301 K HN 0.256 nan 8.250 nan 0.000 0.474 302 P HA -0.162 nan 4.420 nan 0.000 0.227 302 P C 1.083 178.329 177.300 -0.092 0.000 1.161 302 P CA 0.663 63.574 63.100 -0.315 0.000 0.788 302 P CB 0.279 31.781 31.700 -0.330 0.000 0.822 303 Q N -0.593 119.162 119.800 -0.075 0.000 2.187 303 Q HA -0.065 4.277 4.340 0.002 0.000 0.199 303 Q C 1.364 177.374 176.000 0.017 0.000 0.957 303 Q CA 1.253 57.036 55.803 -0.034 0.000 0.857 303 Q CB -0.676 28.023 28.738 -0.065 0.000 0.929 303 Q HN 0.153 nan 8.270 nan 0.000 0.453 304 L N -0.266 120.980 121.223 0.037 0.000 2.200 304 L HA 0.371 4.712 4.340 0.002 0.000 0.200 304 L C 1.274 178.234 176.870 0.150 0.000 1.072 304 L CA 1.871 56.772 54.840 0.103 0.000 0.787 304 L CB -0.041 42.081 42.059 0.105 0.000 0.957 304 L HN 0.508 nan 8.230 nan 0.000 0.459 305 G N -2.046 106.859 108.800 0.175 0.000 2.302 305 G HA2 0.069 4.030 3.960 0.002 0.000 0.276 305 G HA3 0.069 4.030 3.960 0.002 0.000 0.276 305 G C -1.637 173.508 174.900 0.409 0.000 1.316 305 G CA -0.225 45.049 45.100 0.291 0.000 0.988 305 G HN 0.247 nan 8.290 nan 0.000 0.479 306 Y N -1.470 118.957 120.300 0.211 0.000 2.615 306 Y HA 0.877 5.428 4.550 0.002 0.000 0.341 306 Y C -0.830 175.092 175.900 0.037 0.000 1.089 306 Y CA -1.709 56.501 58.100 0.182 0.000 1.049 306 Y CB 1.622 40.190 38.460 0.180 0.000 1.296 306 Y HN 0.642 nan 8.280 nan 0.000 0.470 307 I N 2.495 123.111 120.570 0.078 0.000 2.499 307 I HA 0.450 4.621 4.170 0.002 0.000 0.288 307 I C -0.813 175.315 176.117 0.017 0.000 1.048 307 I CA -0.541 60.691 61.300 -0.115 0.000 1.062 307 I CB 2.252 40.227 38.000 -0.043 0.000 1.238 307 I HN 0.696 nan 8.210 nan 0.000 0.426 308 S N 2.796 118.457 115.700 -0.064 0.000 2.607 308 S HA 0.724 5.195 4.470 0.002 0.000 0.303 308 S C -0.539 174.010 174.600 -0.086 0.000 1.086 308 S CA -0.529 57.668 58.200 -0.005 0.000 0.995 308 S CB 2.261 65.504 63.200 0.071 0.000 1.084 308 S HN 0.573 nan 8.310 nan 0.000 0.507 309 T N 2.132 116.653 114.554 -0.054 0.000 2.952 309 T HA 0.402 4.753 4.350 0.002 0.000 0.305 309 T C -1.269 173.400 174.700 -0.053 0.000 1.064 309 T CA -0.444 61.613 62.100 -0.072 0.000 1.008 309 T CB 0.816 69.648 68.868 -0.061 0.000 1.078 309 T HN 0.391 nan 8.240 nan 0.000 0.459 310 L N 4.545 125.729 121.223 -0.064 0.000 2.360 310 L HA 0.421 4.762 4.340 0.002 0.000 0.265 310 L C 0.224 177.058 176.870 -0.061 0.000 1.066 310 L CA -0.282 54.531 54.840 -0.044 0.000 0.929 310 L CB -0.061 41.982 42.059 -0.028 0.000 1.306 310 L HN 0.662 nan 8.230 nan 0.000 0.434 311 N N -0.261 118.393 118.700 -0.077 0.000 2.379 311 N HA 0.042 4.783 4.740 0.002 0.000 0.260 311 N C 1.215 176.666 175.510 -0.098 0.000 1.254 311 N CA 0.006 52.968 53.050 -0.146 0.000 0.958 311 N CB 1.048 39.358 38.487 -0.293 0.000 1.208 311 N HN 0.449 nan 8.380 nan 0.000 0.532 312 S N -0.329 115.287 115.700 -0.140 0.000 2.474 312 S HA -0.137 4.335 4.470 0.002 0.000 0.235 312 S C 1.365 175.997 174.600 0.054 0.000 0.997 312 S CA 0.752 58.908 58.200 -0.074 0.000 0.949 312 S CB -0.361 62.776 63.200 -0.104 0.000 0.766 312 S HN 0.497 nan 8.310 nan 0.000 0.517 313 Y N 2.749 123.017 120.300 -0.054 0.000 2.145 313 Y HA -0.053 4.498 4.550 0.002 0.000 0.286 313 Y C 2.017 177.891 175.900 -0.043 0.000 1.145 313 Y CA 0.760 58.833 58.100 -0.045 0.000 1.148 313 Y CB -1.249 37.190 38.460 -0.036 0.000 0.981 313 Y HN 0.378 nan 8.280 nan 0.000 0.507 314 D N -0.663 119.818 120.400 0.135 0.000 2.144 314 D HA -0.009 4.632 4.640 0.002 0.000 0.207 314 D C 0.292 176.605 176.300 0.022 0.000 0.970 314 D CA 0.853 54.889 54.000 0.060 0.000 0.853 314 D CB 0.037 40.860 40.800 0.038 0.000 1.007 314 D HN 0.066 nan 8.370 nan 0.000 0.469 315 L N 1.444 122.669 121.223 0.003 0.000 2.371 315 L HA 0.258 4.599 4.340 0.002 0.000 0.262 315 L C -1.789 175.061 176.870 -0.033 0.000 1.054 315 L CA -1.471 53.360 54.840 -0.014 0.000 0.924 315 L CB 1.629 43.675 42.059 -0.021 0.000 1.295 315 L HN -0.140 nan 8.230 nan 0.000 0.441 316 P HA -0.259 nan 4.420 nan 0.000 0.218 316 P C 1.746 178.960 177.300 -0.144 0.000 1.152 316 P CA 1.306 64.363 63.100 -0.071 0.000 0.857 316 P CB 0.208 31.888 31.700 -0.035 0.000 0.787 317 I N -1.690 118.848 120.570 -0.054 0.000 2.399 317 I HA -0.235 3.936 4.170 0.002 0.000 0.254 317 I C 1.763 177.838 176.117 -0.070 0.000 1.146 317 I CA 1.648 62.956 61.300 0.013 0.000 1.412 317 I CB -0.769 37.242 38.000 0.018 0.000 1.076 317 I HN -0.133 nan 8.210 nan 0.000 0.432 318 L N 0.097 121.256 121.223 -0.106 0.000 2.265 318 L HA -0.170 4.171 4.340 0.002 0.000 0.215 318 L C 2.637 179.425 176.870 -0.137 0.000 1.117 318 L CA 1.086 55.870 54.840 -0.094 0.000 0.782 318 L CB -0.628 41.387 42.059 -0.073 0.000 0.914 318 L HN 0.271 nan 8.230 nan 0.000 0.441 319 R N -0.175 120.152 120.500 -0.289 0.000 2.159 319 R HA -0.187 4.154 4.340 0.002 0.000 0.237 319 R C 1.872 178.013 176.300 -0.266 0.000 1.131 319 R CA 1.704 57.597 56.100 -0.344 0.000 0.982 319 R CB -0.154 29.818 30.300 -0.546 0.000 0.868 319 R HN 0.194 nan 8.270 nan 0.000 0.453 320 F N -1.130 118.852 119.950 0.054 0.000 2.262 320 F HA 0.064 4.592 4.527 0.002 0.000 0.292 320 F C 1.661 177.503 175.800 0.071 0.000 1.081 320 F CA 0.321 58.386 58.000 0.109 0.000 1.355 320 F CB -0.611 38.530 39.000 0.234 0.000 1.069 320 F HN -0.088 nan 8.300 nan 0.000 0.506 321 L N -0.039 121.297 121.223 0.189 0.000 2.353 321 L HA -0.037 4.304 4.340 0.002 0.000 0.220 321 L C 0.767 177.643 176.870 0.010 0.000 1.133 321 L CA 0.958 55.846 54.840 0.079 0.000 0.798 321 L CB -0.847 41.218 42.059 0.010 0.000 0.922 321 L HN 0.112 nan 8.230 nan 0.000 0.445 322 R N -0.486 120.019 120.500 0.007 0.000 3.333 322 R HA -0.175 4.167 4.340 0.002 0.000 0.256 322 R C -1.033 175.256 176.300 -0.019 0.000 1.010 322 R CA 0.306 56.400 56.100 -0.009 0.000 0.680 322 R CB -1.879 28.412 30.300 -0.015 0.000 1.102 322 R HN 0.229 nan 8.270 nan 0.000 0.440 323 L N -0.325 120.885 121.223 -0.021 0.000 2.516 323 L HA 0.382 4.723 4.340 0.002 0.000 0.267 323 L C -0.021 176.848 176.870 -0.002 0.000 0.957 323 L CA -0.536 54.299 54.840 -0.008 0.000 0.860 323 L CB 2.162 44.211 42.059 -0.016 0.000 1.265 323 L HN 0.118 nan 8.230 nan 0.000 0.403 324 S N 2.340 118.045 115.700 0.007 0.000 2.681 324 S HA 0.951 5.422 4.470 0.002 0.000 0.299 324 S C -0.499 174.114 174.600 0.022 0.000 1.113 324 S CA 0.011 58.203 58.200 -0.012 0.000 1.013 324 S CB 1.990 65.160 63.200 -0.050 0.000 1.076 324 S HN 0.739 nan 8.310 nan 0.000 0.534 325 A N 1.489 124.286 122.820 -0.038 0.000 2.485 325 A HA 0.889 5.211 4.320 0.002 0.000 0.292 325 A C -1.424 176.046 177.584 -0.191 0.000 1.147 325 A CA -0.829 51.127 52.037 -0.135 0.000 0.750 325 A CB 1.434 20.347 19.000 -0.145 0.000 1.331 325 A HN 1.307 nan 8.150 nan 0.000 0.419 326 L N 0.573 121.608 121.223 -0.314 0.000 2.661 326 L HA 0.620 4.961 4.340 0.002 0.000 0.263 326 L C -0.934 175.618 176.870 -0.530 0.000 0.956 326 L CA -0.435 54.214 54.840 -0.318 0.000 0.918 326 L CB 1.414 43.343 42.059 -0.216 0.000 1.280 326 L HN 0.870 nan 8.230 nan 0.000 0.416 327 R N 3.615 123.807 120.500 -0.513 0.000 2.428 327 R HA 0.890 5.232 4.340 0.002 0.000 0.294 327 R C -0.602 175.114 176.300 -0.975 0.000 1.000 327 R CA 0.131 55.809 56.100 -0.702 0.000 0.960 327 R CB 1.853 31.937 30.300 -0.359 0.000 1.076 327 R HN 0.672 nan 8.270 nan 0.000 0.475 328 G N 0.488 108.362 108.800 -1.543 0.000 2.667 328 G HA2 0.494 4.455 3.960 0.002 0.000 0.298 328 G HA3 0.494 4.455 3.960 0.002 0.000 0.298 328 G C -1.620 172.590 174.900 -1.149 0.000 1.377 328 G CA -0.541 43.450 45.100 -1.849 0.000 0.964 328 G HN 0.543 nan 8.290 nan 0.000 0.493 329 S N 0.912 116.183 115.700 -0.716 0.000 2.750 329 S HA 0.629 5.100 4.470 0.002 0.000 0.276 329 S C -0.605 174.024 174.600 0.048 0.000 1.165 329 S CA -0.803 57.249 58.200 -0.247 0.000 1.047 329 S CB 0.084 63.095 63.200 -0.316 0.000 1.056 329 S HN 1.028 nan 8.310 nan 0.000 0.481 330 I N 1.850 122.573 120.570 0.254 0.000 2.730 330 I HA 0.709 4.880 4.170 0.002 0.000 0.298 330 I C -0.134 176.115 176.117 0.221 0.000 1.089 330 I CA -1.280 60.172 61.300 0.255 0.000 1.041 330 I CB 1.687 39.865 38.000 0.298 0.000 1.235 330 I HN 0.339 nan 8.210 nan 0.000 0.423 331 R N 2.795 123.404 120.500 0.182 0.000 2.641 331 R HA 0.163 4.505 4.340 0.002 0.000 0.269 331 R C -0.063 176.323 176.300 0.142 0.000 1.074 331 R CA -0.496 55.696 56.100 0.153 0.000 1.133 331 R CB 0.444 30.823 30.300 0.132 0.000 1.029 331 R HN 0.820 nan 8.270 nan 0.000 0.488 332 Q N 1.419 121.290 119.800 0.118 0.000 2.394 332 Q HA -0.245 4.096 4.340 0.002 0.000 0.347 332 Q C -0.178 175.861 176.000 0.065 0.000 1.144 332 Q CA 0.788 56.639 55.803 0.081 0.000 1.050 332 Q CB 0.268 29.046 28.738 0.066 0.000 1.188 332 Q HN 0.574 nan 8.270 nan 0.000 0.406 333 N N -0.688 118.011 118.700 -0.003 0.000 2.955 333 N HA -0.222 4.519 4.740 0.002 0.000 0.230 333 N C -0.923 174.527 175.510 -0.099 0.000 0.891 333 N CA 1.261 54.262 53.050 -0.082 0.000 1.002 333 N CB -1.626 36.786 38.487 -0.125 0.000 1.063 333 N HN 0.715 nan 8.380 nan 0.000 0.601 334 A N 0.668 123.500 122.820 0.021 0.000 2.462 334 A HA 0.478 4.800 4.320 0.002 0.000 0.243 334 A C 0.599 178.180 177.584 -0.005 0.000 1.076 334 A CA 0.218 52.288 52.037 0.056 0.000 0.773 334 A CB 0.325 19.405 19.000 0.133 0.000 1.010 334 A HN 0.328 nan 8.150 nan 0.000 0.493 335 M N 3.342 122.940 119.600 -0.005 0.000 2.321 335 M HA 0.510 4.991 4.480 0.002 0.000 0.315 335 M C -1.555 174.744 176.300 -0.002 0.000 1.052 335 M CA -0.585 54.694 55.300 -0.036 0.000 0.936 335 M CB 1.648 34.219 32.600 -0.048 0.000 1.639 335 M HN 0.346 nan 8.290 nan 0.000 0.433 336 V N 6.412 126.308 119.914 -0.030 0.000 2.389 336 V HA 0.240 4.361 4.120 0.002 0.000 0.264 336 V C 0.379 176.472 176.094 -0.003 0.000 1.049 336 V CA -0.587 61.717 62.300 0.007 0.000 0.932 336 V CB 0.503 32.319 31.823 -0.013 0.000 1.011 336 V HN 0.829 nan 8.190 nan 0.000 0.475 337 L N 7.196 128.431 121.223 0.020 0.000 2.543 337 L HA 0.126 4.468 4.340 0.002 0.000 0.285 337 L C -1.927 174.958 176.870 0.025 0.000 1.236 337 L CA -1.324 53.526 54.840 0.017 0.000 0.871 337 L CB 0.152 42.225 42.059 0.024 0.000 1.121 337 L HN 0.418 nan 8.230 nan 0.000 0.501 338 P HA -0.057 nan 4.420 nan 0.000 0.256 338 P C -1.087 176.273 177.300 0.101 0.000 1.173 338 P CA 0.377 63.511 63.100 0.058 0.000 0.768 338 P CB 0.200 31.932 31.700 0.055 0.000 0.758 339 Q N 3.097 122.971 119.800 0.122 0.000 2.495 339 Q HA 0.760 5.101 4.340 0.002 0.000 0.287 339 Q C -1.497 174.660 176.000 0.262 0.000 1.078 339 Q CA -1.121 54.762 55.803 0.133 0.000 0.793 339 Q CB 1.946 30.703 28.738 0.032 0.000 1.459 339 Q HN 0.469 nan 8.270 nan 0.000 0.422 340 W N 0.487 121.809 121.300 0.036 0.000 3.033 340 W HA 0.599 5.260 4.660 0.002 0.000 0.336 340 W C -1.541 175.002 176.519 0.039 0.000 1.173 340 W CA -0.810 56.563 57.345 0.048 0.000 1.185 340 W CB 1.083 30.579 29.460 0.059 0.000 1.425 340 W HN 0.444 nan 8.180 nan 0.000 0.536 341 N N 1.875 120.687 118.700 0.188 0.000 2.458 341 N HA 0.282 5.023 4.740 0.002 0.000 0.270 341 N C 0.755 176.369 175.510 0.173 0.000 1.102 341 N CA 0.487 53.572 53.050 0.058 0.000 0.967 341 N CB 1.881 40.413 38.487 0.075 0.000 1.078 341 N HN 0.755 nan 8.380 nan 0.000 0.471 342 A N 2.870 125.685 122.820 -0.009 0.000 1.929 342 A HA -0.135 4.186 4.320 0.002 0.000 0.216 342 A C 1.016 178.688 177.584 0.147 0.000 1.176 342 A CA 1.110 53.228 52.037 0.136 0.000 0.628 342 A CB -0.106 18.896 19.000 0.004 0.000 0.816 342 A HN 0.773 nan 8.150 nan 0.000 0.444 343 N N -1.378 117.365 118.700 0.071 0.000 2.466 343 N HA 0.518 5.259 4.740 0.002 0.000 0.272 343 N C -0.542 174.992 175.510 0.039 0.000 1.455 343 N CA 0.586 53.670 53.050 0.057 0.000 0.875 343 N CB 0.139 38.645 38.487 0.033 0.000 1.372 343 N HN 0.459 nan 8.380 nan 0.000 0.492 344 A N 0.117 122.964 122.820 0.046 0.000 2.594 344 A HA 0.525 4.846 4.320 0.002 0.000 0.296 344 A C -1.439 176.159 177.584 0.023 0.000 1.061 344 A CA -0.829 51.224 52.037 0.027 0.000 0.689 344 A CB 0.880 19.887 19.000 0.011 0.000 1.280 344 A HN 0.131 nan 8.150 nan 0.000 0.406 345 N N 0.688 119.388 118.700 0.001 0.000 2.530 345 N HA 0.586 5.327 4.740 0.002 0.000 0.273 345 N C 0.120 175.622 175.510 -0.013 0.000 1.173 345 N CA 0.637 53.670 53.050 -0.028 0.000 0.967 345 N CB 1.575 40.035 38.487 -0.046 0.000 1.109 345 N HN 0.975 nan 8.380 nan 0.000 0.453 346 A N 1.057 123.864 122.820 -0.022 0.000 2.344 346 A HA 0.813 5.135 4.320 0.002 0.000 0.307 346 A C -0.866 176.704 177.584 -0.024 0.000 1.151 346 A CA -0.596 51.441 52.037 -0.000 0.000 0.842 346 A CB 1.382 20.389 19.000 0.011 0.000 1.350 346 A HN 0.385 nan 8.150 nan 0.000 0.459 347 V N 0.537 120.451 119.914 -0.000 0.000 2.697 347 V HA 0.391 4.512 4.120 0.002 0.000 0.300 347 V C -1.273 174.786 176.094 -0.057 0.000 1.115 347 V CA -0.235 62.028 62.300 -0.062 0.000 0.912 347 V CB 1.548 33.330 31.823 -0.067 0.000 1.024 347 V HN 0.832 nan 8.190 nan 0.000 0.431 348 L N 6.181 127.334 121.223 -0.117 0.000 2.305 348 L HA 0.680 5.022 4.340 0.002 0.000 0.284 348 L C -1.462 175.354 176.870 -0.089 0.000 1.013 348 L CA -0.482 54.330 54.840 -0.048 0.000 0.819 348 L CB 1.279 43.321 42.059 -0.029 0.000 1.227 348 L HN 0.745 nan 8.230 nan 0.000 0.417 349 Y N 4.728 124.919 120.300 -0.182 0.000 2.364 349 Y HA 0.576 5.127 4.550 0.002 0.000 0.340 349 Y C -0.978 174.872 175.900 -0.082 0.000 0.975 349 Y CA -0.747 57.245 58.100 -0.181 0.000 1.089 349 Y CB 1.726 40.094 38.460 -0.154 0.000 1.192 349 Y HN 0.309 nan 8.280 nan 0.000 0.454 350 V N 6.089 125.693 119.914 -0.516 0.000 2.406 350 V HA 0.135 4.256 4.120 0.002 0.000 0.272 350 V C 0.813 176.576 176.094 -0.552 0.000 1.043 350 V CA 0.450 62.509 62.300 -0.401 0.000 0.915 350 V CB 0.996 32.706 31.823 -0.188 0.000 0.988 350 V HN 1.002 nan 8.190 nan 0.000 0.466 351 T N -0.566 113.824 114.554 -0.272 0.000 3.037 351 T HA 0.169 4.520 4.350 0.002 0.000 0.252 351 T C 0.270 174.940 174.700 -0.050 0.000 1.073 351 T CA 0.204 62.262 62.100 -0.071 0.000 1.091 351 T CB 0.261 69.201 68.868 0.119 0.000 0.935 351 T HN 0.585 nan 8.240 nan 0.000 0.488 352 D N 0.172 120.509 120.400 -0.105 0.000 2.891 352 D HA 0.506 5.147 4.640 0.002 0.000 0.224 352 D C 0.480 176.781 176.300 0.001 0.000 1.321 352 D CA 0.452 54.433 54.000 -0.031 0.000 0.929 352 D CB 1.704 42.503 40.800 -0.002 0.000 1.551 352 D HN 0.477 nan 8.370 nan 0.000 0.574 353 G N 2.566 111.409 108.800 0.073 0.000 2.584 353 G HA2 -0.109 3.852 3.960 0.002 0.000 0.229 353 G HA3 -0.109 3.852 3.960 0.002 0.000 0.229 353 G C -0.849 174.204 174.900 0.255 0.000 1.320 353 G CA -0.214 44.983 45.100 0.162 0.000 0.891 353 G HN 0.659 nan 8.290 nan 0.000 0.573 354 E N -1.112 119.285 120.200 0.328 0.000 2.392 354 E HA 0.711 5.062 4.350 0.002 0.000 0.279 354 E C -0.512 176.046 176.600 -0.070 0.000 0.964 354 E CA -0.667 55.864 56.400 0.219 0.000 0.777 354 E CB 1.853 31.607 29.700 0.090 0.000 1.249 354 E HN 2.057 nan 8.360 nan 0.000 0.449 355 A N 1.248 123.810 122.820 -0.430 0.000 2.572 355 A HA 0.451 4.772 4.320 0.002 0.000 0.295 355 A C -1.646 175.730 177.584 -0.345 0.000 1.072 355 A CA -0.717 50.898 52.037 -0.704 0.000 0.691 355 A CB 1.667 19.593 19.000 -1.790 0.000 1.291 355 A HN 0.696 nan 8.150 nan 0.000 0.404 356 H N 1.334 120.215 119.070 -0.315 0.000 2.604 356 H HA 0.556 5.113 4.556 0.002 0.000 0.306 356 H C -0.808 174.414 175.328 -0.176 0.000 1.075 356 H CA 0.318 56.254 56.048 -0.188 0.000 1.357 356 H CB 1.216 30.884 29.762 -0.156 0.000 1.426 356 H HN 0.848 nan 8.280 nan 0.000 0.470 357 V N 3.642 123.290 119.914 -0.444 0.000 2.914 357 V HA 0.514 4.635 4.120 0.002 0.000 0.314 357 V C -1.289 174.695 176.094 -0.183 0.000 1.084 357 V CA -0.766 61.400 62.300 -0.224 0.000 0.963 357 V CB 2.398 34.157 31.823 -0.105 0.000 1.025 357 V HN 0.815 nan 8.190 nan 0.000 0.432 358 Q N 2.850 122.611 119.800 -0.066 0.000 2.337 358 Q HA 0.748 5.089 4.340 0.002 0.000 0.270 358 Q C -1.512 174.533 176.000 0.076 0.000 1.043 358 Q CA -0.842 54.964 55.803 0.004 0.000 0.794 358 Q CB 2.799 31.514 28.738 -0.037 0.000 1.281 358 Q HN 0.745 nan 8.270 nan 0.000 0.446 359 V N 2.288 122.289 119.914 0.145 0.000 2.448 359 V HA 0.444 4.565 4.120 0.002 0.000 0.295 359 V C -0.428 175.693 176.094 0.045 0.000 1.025 359 V CA -0.786 61.587 62.300 0.122 0.000 0.859 359 V CB 1.798 33.730 31.823 0.183 0.000 0.988 359 V HN 0.531 nan 8.190 nan 0.000 0.431 360 V N 5.298 125.197 119.914 -0.024 0.000 2.378 360 V HA 0.388 4.509 4.120 0.002 0.000 0.288 360 V C 0.222 176.091 176.094 -0.375 0.000 1.016 360 V CA -0.811 61.401 62.300 -0.147 0.000 0.840 360 V CB 1.553 33.314 31.823 -0.103 0.000 0.994 360 V HN 1.061 nan 8.190 nan 0.000 0.431 361 N N 3.923 122.245 118.700 -0.631 0.000 2.332 361 N HA 0.051 4.792 4.740 0.002 0.000 0.282 361 N C 0.809 175.976 175.510 -0.571 0.000 1.288 361 N CA 0.008 52.367 53.050 -1.151 0.000 0.949 361 N CB 0.214 37.966 38.487 -1.225 0.000 1.108 361 N HN 0.651 nan 8.380 nan 0.000 0.542 362 D N -2.480 117.647 120.400 -0.455 0.000 2.349 362 D HA -0.091 4.550 4.640 0.002 0.000 0.224 362 D C 0.397 176.598 176.300 -0.165 0.000 1.029 362 D CA 0.423 54.287 54.000 -0.227 0.000 0.879 362 D CB -0.444 40.288 40.800 -0.112 0.000 0.906 362 D HN 0.540 nan 8.370 nan 0.000 0.528 363 N N 0.172 118.769 118.700 -0.172 0.000 2.299 363 N HA 0.085 4.826 4.740 0.002 0.000 0.187 363 N C 1.345 176.789 175.510 -0.110 0.000 1.099 363 N CA 0.972 53.953 53.050 -0.114 0.000 0.867 363 N CB 0.360 38.791 38.487 -0.092 0.000 0.974 363 N HN 0.264 nan 8.380 nan 0.000 0.477 364 G N -0.073 108.642 108.800 -0.141 0.000 2.143 364 G HA2 -0.222 3.739 3.960 0.002 0.000 0.249 364 G HA3 -0.222 3.739 3.960 0.002 0.000 0.249 364 G C -0.666 174.173 174.900 -0.102 0.000 0.981 364 G CA 0.159 45.190 45.100 -0.114 0.000 0.665 364 G HN 0.371 nan 8.290 nan 0.000 0.528 365 D N -0.186 120.144 120.400 -0.118 0.000 2.264 365 D HA 0.397 5.038 4.640 0.002 0.000 0.249 365 D C 0.741 176.984 176.300 -0.096 0.000 1.070 365 D CA -0.359 53.586 54.000 -0.091 0.000 0.912 365 D CB 0.813 41.565 40.800 -0.080 0.000 1.193 365 D HN 0.242 nan 8.370 nan 0.000 0.427 366 R N 1.142 121.604 120.500 -0.064 0.000 2.248 366 R HA 0.165 4.506 4.340 0.002 0.000 0.328 366 R C 0.891 177.176 176.300 -0.024 0.000 1.067 366 R CA -0.222 55.849 56.100 -0.048 0.000 0.924 366 R CB 0.386 30.658 30.300 -0.046 0.000 1.013 366 R HN 0.290 nan 8.270 nan 0.000 0.454 367 V N 2.287 122.206 119.914 0.009 0.000 3.621 367 V HA 0.370 4.491 4.120 0.002 0.000 0.285 367 V C -0.095 176.113 176.094 0.190 0.000 1.346 367 V CA -0.041 62.303 62.300 0.074 0.000 1.104 367 V CB -0.395 31.483 31.823 0.092 0.000 0.913 367 V HN 0.551 nan 8.190 nan 0.000 0.432 368 F N 0.924 120.859 119.950 -0.025 0.000 2.654 368 F HA 0.649 5.177 4.527 0.002 0.000 0.314 368 F C -1.903 173.846 175.800 -0.086 0.000 1.116 368 F CA -0.688 57.288 58.000 -0.041 0.000 1.017 368 F CB 2.026 41.007 39.000 -0.032 0.000 1.285 368 F HN 0.012 nan 8.300 nan 0.000 0.448 369 D N 3.931 123.769 120.400 -0.937 0.000 2.934 369 D HA 0.518 5.159 4.640 0.002 0.000 0.249 369 D C -0.632 175.219 176.300 -0.748 0.000 1.293 369 D CA 0.402 54.010 54.000 -0.655 0.000 0.812 369 D CB 0.572 41.216 40.800 -0.260 0.000 1.439 369 D HN 0.955 nan 8.370 nan 0.000 0.555 370 G N 0.465 108.590 108.800 -1.126 0.000 2.682 370 G HA2 0.449 4.410 3.960 0.002 0.000 0.303 370 G HA3 0.449 4.410 3.960 0.002 0.000 0.303 370 G C -1.215 173.538 174.900 -0.245 0.000 1.341 370 G CA -0.639 44.118 45.100 -0.573 0.000 0.784 370 G HN 0.128 nan 8.290 nan 0.000 0.497 371 Q N -0.924 118.877 119.800 0.002 0.000 2.299 371 Q HA 0.645 4.986 4.340 0.002 0.000 0.246 371 Q C -0.687 175.396 176.000 0.140 0.000 0.935 371 Q CA -0.279 55.565 55.803 0.069 0.000 0.887 371 Q CB 1.705 30.479 28.738 0.061 0.000 1.223 371 Q HN 0.534 nan 8.270 nan 0.000 0.439 372 V N 2.451 122.418 119.914 0.088 0.000 2.686 372 V HA 0.800 4.921 4.120 0.002 0.000 0.306 372 V C -1.263 174.900 176.094 0.115 0.000 1.065 372 V CA 0.045 62.405 62.300 0.100 0.000 0.894 372 V CB 2.121 33.975 31.823 0.051 0.000 1.004 372 V HN 0.988 nan 8.190 nan 0.000 0.424 373 S N 4.041 119.793 115.700 0.087 0.000 2.685 373 S HA 0.565 5.037 4.470 0.002 0.000 0.282 373 S C -0.522 174.079 174.600 0.002 0.000 1.159 373 S CA -0.776 57.473 58.200 0.082 0.000 0.833 373 S CB 1.542 64.782 63.200 0.067 0.000 1.151 373 S HN 0.980 nan 8.310 nan 0.000 0.485 374 Q N 0.023 119.817 119.800 -0.010 0.000 2.618 374 Q HA 0.282 4.623 4.340 0.002 0.000 0.344 374 Q C 1.324 177.259 176.000 -0.109 0.000 1.073 374 Q CA 1.799 57.553 55.803 -0.083 0.000 1.105 374 Q CB -0.841 27.887 28.738 -0.016 0.000 1.028 374 Q HN 1.861 nan 8.270 nan 0.000 0.397 375 G N 2.568 111.178 108.800 -0.316 0.000 2.199 375 G HA2 -0.284 3.677 3.960 0.002 0.000 0.254 375 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 375 G C -0.176 174.762 174.900 0.063 0.000 0.982 375 G CA 0.299 45.318 45.100 -0.136 0.000 0.632 375 G HN 0.646 nan 8.290 nan 0.000 0.529 376 Q N -0.592 119.178 119.800 -0.050 0.000 2.260 376 Q HA 0.729 5.070 4.340 0.002 0.000 0.238 376 Q C -0.547 175.467 176.000 0.022 0.000 0.948 376 Q CA -0.529 55.330 55.803 0.094 0.000 0.895 376 Q CB 2.168 30.935 28.738 0.049 0.000 1.218 376 Q HN 0.372 nan 8.270 nan 0.000 0.470 377 L N 2.259 123.536 121.223 0.090 0.000 2.385 377 L HA 0.517 4.858 4.340 0.002 0.000 0.273 377 L C -1.887 174.876 176.870 -0.180 0.000 0.990 377 L CA -0.706 54.021 54.840 -0.188 0.000 0.821 377 L CB 1.750 43.423 42.059 -0.642 0.000 1.279 377 L HN 0.536 nan 8.230 nan 0.000 0.412 378 L N 3.716 124.797 121.223 -0.238 0.000 2.362 378 L HA 0.651 4.992 4.340 0.002 0.000 0.275 378 L C -0.445 176.289 176.870 -0.227 0.000 0.998 378 L CA 0.151 54.833 54.840 -0.264 0.000 0.820 378 L CB 2.086 43.917 42.059 -0.380 0.000 1.270 378 L HN 0.657 nan 8.230 nan 0.000 0.415 379 S N 5.502 121.087 115.700 -0.192 0.000 2.499 379 S HA 0.679 5.150 4.470 0.002 0.000 0.279 379 S C -0.398 174.113 174.600 -0.148 0.000 1.219 379 S CA -0.491 57.616 58.200 -0.155 0.000 1.062 379 S CB 0.193 63.320 63.200 -0.122 0.000 0.978 379 S HN 0.519 nan 8.310 nan 0.000 0.489 380 I N 6.338 126.824 120.570 -0.139 0.000 2.641 380 I HA 0.299 4.470 4.170 0.002 0.000 0.275 380 I C -2.527 173.475 176.117 -0.192 0.000 1.129 380 I CA -2.129 59.097 61.300 -0.123 0.000 1.094 380 I CB 1.681 39.663 38.000 -0.029 0.000 1.232 380 I HN 0.406 nan 8.210 nan 0.000 0.503 381 P HA -0.019 nan 4.420 nan 0.000 0.270 381 P C -0.385 176.789 177.300 -0.210 0.000 1.223 381 P CA -0.272 62.567 63.100 -0.435 0.000 0.785 381 P CB 0.484 31.690 31.700 -0.823 0.000 0.923 382 Q N 1.193 120.954 119.800 -0.065 0.000 2.320 382 Q HA 0.100 4.441 4.340 0.002 0.000 0.311 382 Q C 0.917 177.014 176.000 0.162 0.000 1.083 382 Q CA 1.290 57.139 55.803 0.077 0.000 1.001 382 Q CB -0.864 27.918 28.738 0.074 0.000 1.074 382 Q HN 0.816 nan 8.270 nan 0.000 0.379 383 G N 3.500 112.466 108.800 0.275 0.000 2.349 383 G HA2 -0.269 3.692 3.960 0.002 0.000 0.213 383 G HA3 -0.269 3.692 3.960 0.002 0.000 0.213 383 G C -0.354 174.684 174.900 0.230 0.000 1.044 383 G CA -0.122 45.091 45.100 0.189 0.000 0.633 383 G HN 0.587 nan 8.290 nan 0.000 0.506 384 F N 3.249 123.212 119.950 0.022 0.000 2.607 384 F HA 0.466 4.994 4.527 0.002 0.000 0.374 384 F C 1.214 177.061 175.800 0.079 0.000 1.104 384 F CA -0.003 58.008 58.000 0.018 0.000 1.296 384 F CB 0.831 39.845 39.000 0.023 0.000 1.085 384 F HN 0.166 nan 8.300 nan 0.000 0.584 385 S N 2.515 118.315 115.700 0.167 0.000 2.489 385 S HA 0.786 5.257 4.470 0.002 0.000 0.291 385 S C -0.473 174.203 174.600 0.126 0.000 1.151 385 S CA -0.866 57.440 58.200 0.178 0.000 1.082 385 S CB 1.974 65.236 63.200 0.105 0.000 1.019 385 S HN 0.315 nan 8.310 nan 0.000 0.492 386 V N 2.358 122.346 119.914 0.124 0.000 2.876 386 V HA 0.713 4.834 4.120 0.002 0.000 0.312 386 V C -0.714 175.398 176.094 0.029 0.000 1.085 386 V CA -0.727 61.612 62.300 0.065 0.000 0.945 386 V CB 2.129 33.983 31.823 0.051 0.000 1.017 386 V HN 0.711 nan 8.190 nan 0.000 0.428 387 V N 3.951 123.858 119.914 -0.012 0.000 2.709 387 V HA 0.664 4.785 4.120 0.002 0.000 0.308 387 V C -0.989 175.039 176.094 -0.110 0.000 1.062 387 V CA -0.573 61.701 62.300 -0.043 0.000 0.901 387 V CB 2.242 34.050 31.823 -0.025 0.000 1.003 387 V HN 0.971 nan 8.190 nan 0.000 0.425 388 K N 5.243 125.545 120.400 -0.163 0.000 2.324 388 K HA 0.687 5.008 4.320 0.002 0.000 0.253 388 K C -0.896 175.551 176.600 -0.255 0.000 0.932 388 K CA -0.688 55.427 56.287 -0.286 0.000 0.799 388 K CB 2.475 34.701 32.500 -0.457 0.000 1.154 388 K HN 0.588 nan 8.250 nan 0.000 0.425 389 R N 1.834 122.167 120.500 -0.278 0.000 2.473 389 R HA 0.422 4.763 4.340 0.002 0.000 0.303 389 R C -0.947 175.178 176.300 -0.292 0.000 1.002 389 R CA -0.491 55.481 56.100 -0.213 0.000 0.884 389 R CB 1.423 31.654 30.300 -0.116 0.000 1.173 389 R HN 0.878 nan 8.270 nan 0.000 0.464 390 A N 2.583 125.248 122.820 -0.258 0.000 2.520 390 A HA 0.130 4.452 4.320 0.002 0.000 0.235 390 A C 0.507 178.017 177.584 -0.123 0.000 1.065 390 A CA 0.403 52.312 52.037 -0.214 0.000 0.764 390 A CB 0.662 19.680 19.000 0.029 0.000 1.002 390 A HN 0.851 nan 8.150 nan 0.000 0.502 391 T N 0.140 114.641 114.554 -0.089 0.000 2.980 391 T HA 0.136 4.488 4.350 0.002 0.000 0.252 391 T C 1.025 175.729 174.700 0.006 0.000 0.962 391 T CA 0.668 62.738 62.100 -0.049 0.000 0.932 391 T CB -0.196 68.634 68.868 -0.063 0.000 1.188 391 T HN 0.961 nan 8.240 nan 0.000 0.500 392 S N 0.799 116.529 115.700 0.051 0.000 2.694 392 S HA 0.413 4.884 4.470 0.002 0.000 0.278 392 S C 1.007 175.657 174.600 0.084 0.000 1.152 392 S CA -0.725 57.519 58.200 0.074 0.000 1.010 392 S CB 1.026 64.290 63.200 0.106 0.000 1.104 392 S HN 0.212 nan 8.310 nan 0.000 0.547 393 E N 0.084 120.333 120.200 0.082 0.000 2.058 393 E HA -0.142 4.209 4.350 0.002 0.000 0.194 393 E C 0.542 177.208 176.600 0.110 0.000 0.997 393 E CA 1.189 57.639 56.400 0.084 0.000 0.801 393 E CB 0.049 29.793 29.700 0.073 0.000 0.746 393 E HN 0.569 nan 8.360 nan 0.000 0.450 394 Q N -0.553 119.324 119.800 0.129 0.000 2.305 394 Q HA 0.268 4.609 4.340 0.002 0.000 0.271 394 Q C -1.811 174.318 176.000 0.216 0.000 1.046 394 Q CA -0.517 55.382 55.803 0.159 0.000 0.798 394 Q CB 1.474 30.288 28.738 0.127 0.000 1.286 394 Q HN -0.013 nan 8.270 nan 0.000 0.435 395 F N 3.852 123.853 119.950 0.085 0.000 2.415 395 F HA 0.546 5.074 4.527 0.002 0.000 0.348 395 F C -0.928 174.987 175.800 0.190 0.000 1.119 395 F CA -0.358 57.697 58.000 0.090 0.000 1.069 395 F CB 0.730 39.746 39.000 0.028 0.000 1.124 395 F HN 0.409 nan 8.300 nan 0.000 0.472 396 R N 6.305 126.551 120.500 -0.423 0.000 2.538 396 R HA 0.408 4.749 4.340 0.002 0.000 0.292 396 R C -1.714 174.355 176.300 -0.386 0.000 1.008 396 R CA -0.766 55.162 56.100 -0.287 0.000 0.896 396 R CB 1.925 32.146 30.300 -0.133 0.000 1.187 396 R HN 0.876 nan 8.270 nan 0.000 0.440 397 W N 2.574 123.482 121.300 -0.653 0.000 3.040 397 W HA 0.751 5.412 4.660 0.002 0.000 0.344 397 W C -1.615 174.627 176.519 -0.462 0.000 1.201 397 W CA -1.309 55.703 57.345 -0.556 0.000 1.119 397 W CB 0.824 29.950 29.460 -0.558 0.000 1.478 397 W HN 0.340 nan 8.180 nan 0.000 0.586 398 I N 1.715 122.025 120.570 -0.434 0.000 2.533 398 I HA 0.398 4.569 4.170 0.002 0.000 0.290 398 I C -1.130 174.708 176.117 -0.464 0.000 1.056 398 I CA -1.539 59.319 61.300 -0.737 0.000 1.057 398 I CB 1.960 39.285 38.000 -1.125 0.000 1.240 398 I HN 0.647 nan 8.210 nan 0.000 0.423 399 E N 6.388 126.292 120.200 -0.494 0.000 2.166 399 E HA 0.435 4.786 4.350 0.002 0.000 0.275 399 E C -1.575 174.766 176.600 -0.432 0.000 0.941 399 E CA -0.512 55.731 56.400 -0.263 0.000 0.784 399 E CB 1.673 31.337 29.700 -0.061 0.000 1.115 399 E HN 0.347 nan 8.360 nan 0.000 0.399 400 F N 2.496 122.407 119.950 -0.065 0.000 2.427 400 F HA 0.346 4.874 4.527 0.002 0.000 0.346 400 F C 0.407 176.174 175.800 -0.055 0.000 1.120 400 F CA -0.730 57.233 58.000 -0.062 0.000 1.033 400 F CB 1.143 40.119 39.000 -0.039 0.000 1.126 400 F HN 0.031 nan 8.300 nan 0.000 0.462 401 K N 1.093 121.566 120.400 0.121 0.000 2.259 401 K HA 0.379 4.700 4.320 0.002 0.000 0.252 401 K C -0.034 176.589 176.600 0.038 0.000 0.936 401 K CA -0.678 55.640 56.287 0.050 0.000 0.810 401 K CB 1.803 34.307 32.500 0.007 0.000 1.143 401 K HN 0.592 nan 8.250 nan 0.000 0.427 402 T N -0.680 113.884 114.554 0.018 0.000 3.607 402 T HA 0.127 4.478 4.350 0.002 0.000 0.225 402 T C 0.064 174.765 174.700 0.001 0.000 0.904 402 T CA -0.525 61.578 62.100 0.005 0.000 0.962 402 T CB -0.719 68.149 68.868 0.001 0.000 1.221 402 T HN 0.401 nan 8.240 nan 0.000 0.641 403 N N -0.375 118.321 118.700 -0.006 0.000 2.431 403 N HA 0.453 5.195 4.740 0.002 0.000 0.275 403 N C 0.731 176.218 175.510 -0.038 0.000 1.091 403 N CA -0.149 52.891 53.050 -0.017 0.000 0.922 403 N CB 1.936 40.412 38.487 -0.018 0.000 1.666 403 N HN 0.122 nan 8.380 nan 0.000 0.484 404 A N 2.783 125.575 122.820 -0.047 0.000 1.978 404 A HA -0.094 4.228 4.320 0.002 0.000 0.220 404 A C 0.764 178.278 177.584 -0.117 0.000 1.170 404 A CA 1.186 53.179 52.037 -0.074 0.000 0.636 404 A CB -0.344 18.606 19.000 -0.083 0.000 0.810 404 A HN 0.725 nan 8.150 nan 0.000 0.448 405 N N -0.667 117.955 118.700 -0.131 0.000 2.576 405 N HA 0.489 5.230 4.740 0.002 0.000 0.269 405 N C -0.801 174.624 175.510 -0.142 0.000 1.058 405 N CA -0.217 52.713 53.050 -0.199 0.000 0.860 405 N CB 1.100 39.408 38.487 -0.298 0.000 1.249 405 N HN 0.233 nan 8.380 nan 0.000 0.525 406 A N 2.692 125.438 122.820 -0.124 0.000 2.401 406 A HA 0.198 4.519 4.320 0.002 0.000 0.259 406 A C 0.001 177.522 177.584 -0.104 0.000 1.103 406 A CA -0.159 51.825 52.037 -0.088 0.000 0.789 406 A CB 0.874 19.833 19.000 -0.068 0.000 1.035 406 A HN 0.739 nan 8.150 nan 0.000 0.491 407 Q N 2.164 121.910 119.800 -0.090 0.000 2.398 407 Q HA 0.529 4.870 4.340 0.002 0.000 0.251 407 Q C -1.155 174.750 176.000 -0.159 0.000 0.999 407 Q CA 0.151 55.887 55.803 -0.112 0.000 0.874 407 Q CB 0.355 29.038 28.738 -0.091 0.000 1.215 407 Q HN 0.634 nan 8.270 nan 0.000 0.470 408 I N 3.991 124.459 120.570 -0.170 0.000 2.337 408 I HA 0.235 4.406 4.170 0.002 0.000 0.291 408 I C -0.388 175.519 176.117 -0.350 0.000 1.046 408 I CA -0.485 60.680 61.300 -0.226 0.000 1.324 408 I CB 0.723 38.646 38.000 -0.129 0.000 1.409 408 I HN 0.538 nan 8.210 nan 0.000 0.494 409 N N 4.000 122.298 118.700 -0.669 0.000 2.400 409 N HA 0.307 5.048 4.740 0.002 0.000 0.288 409 N C -0.229 174.858 175.510 -0.704 0.000 1.024 409 N CA -0.476 52.063 53.050 -0.851 0.000 0.894 409 N CB 1.731 39.312 38.487 -1.509 0.000 1.173 409 N HN 0.505 nan 8.380 nan 0.000 0.487 410 T N 0.377 114.727 114.554 -0.341 0.000 2.907 410 T HA 0.416 4.767 4.350 0.002 0.000 0.284 410 T C 0.961 175.671 174.700 0.018 0.000 1.004 410 T CA -0.536 61.495 62.100 -0.116 0.000 1.063 410 T CB 0.520 69.352 68.868 -0.060 0.000 0.992 410 T HN 0.385 nan 8.240 nan 0.000 0.483 411 L N 2.409 123.704 121.223 0.120 0.000 2.408 411 L HA 0.503 4.844 4.340 0.002 0.000 0.215 411 L C 1.123 178.038 176.870 0.075 0.000 1.081 411 L CA 0.114 55.057 54.840 0.171 0.000 0.840 411 L CB 0.026 42.201 42.059 0.192 0.000 1.002 411 L HN 0.813 nan 8.230 nan 0.000 0.468 412 A N -0.828 122.016 122.820 0.040 0.000 2.449 412 A HA 0.747 5.068 4.320 0.002 0.000 0.302 412 A C -0.221 177.368 177.584 0.008 0.000 1.048 412 A CA 0.047 52.091 52.037 0.011 0.000 0.708 412 A CB 1.413 20.414 19.000 0.002 0.000 1.274 412 A HN 0.182 nan 8.150 nan 0.000 0.410 413 G N 0.349 109.149 108.800 0.001 0.000 2.353 413 G HA2 0.087 4.049 3.960 0.002 0.000 0.615 413 G HA3 0.087 4.049 3.960 0.002 0.000 0.615 413 G C 0.423 175.330 174.900 0.012 0.000 1.280 413 G CA 0.028 45.136 45.100 0.012 0.000 1.000 413 G HN 1.106 nan 8.290 nan 0.000 0.516 414 R N -0.613 119.905 120.500 0.029 0.000 2.237 414 R HA -0.008 4.334 4.340 0.002 0.000 0.219 414 R C 1.846 178.164 176.300 0.030 0.000 1.080 414 R CA 2.165 58.291 56.100 0.044 0.000 0.995 414 R CB -0.364 29.969 30.300 0.056 0.000 0.875 414 R HN 0.856 nan 8.270 nan 0.000 0.462 415 T N -2.097 112.463 114.554 0.011 0.000 3.293 415 T HA 0.163 4.514 4.350 0.002 0.000 0.276 415 T C 0.132 174.821 174.700 -0.018 0.000 1.003 415 T CA -0.473 61.626 62.100 -0.002 0.000 0.916 415 T CB 0.528 69.390 68.868 -0.010 0.000 1.134 415 T HN 0.045 nan 8.240 nan 0.000 0.530 416 S N 0.246 115.938 115.700 -0.013 0.000 2.579 416 S HA 0.209 4.680 4.470 0.002 0.000 0.275 416 S C 1.625 176.231 174.600 0.011 0.000 1.345 416 S CA -0.324 57.873 58.200 -0.004 0.000 1.031 416 S CB 1.145 64.340 63.200 -0.008 0.000 0.892 416 S HN 0.311 nan 8.310 nan 0.000 0.529 417 V N 4.866 124.817 119.914 0.060 0.000 2.469 417 V HA -0.093 4.028 4.120 0.002 0.000 0.251 417 V C 1.878 178.017 176.094 0.076 0.000 1.064 417 V CA 1.904 64.269 62.300 0.109 0.000 1.066 417 V CB -0.593 31.394 31.823 0.273 0.000 0.667 417 V HN 0.851 nan 8.190 nan 0.000 0.461 418 L N -0.146 121.109 121.223 0.055 0.000 2.109 418 L HA 0.017 4.358 4.340 0.002 0.000 0.207 418 L C 2.524 179.357 176.870 -0.061 0.000 1.086 418 L CA 1.925 56.776 54.840 0.019 0.000 0.760 418 L CB -1.128 40.940 42.059 0.015 0.000 0.910 418 L HN 0.297 nan 8.230 nan 0.000 0.437 419 R N 0.027 120.469 120.500 -0.097 0.000 2.139 419 R HA -0.148 4.193 4.340 0.002 0.000 0.243 419 R C 1.949 178.199 176.300 -0.083 0.000 1.145 419 R CA 1.455 57.453 56.100 -0.169 0.000 0.976 419 R CB -0.798 29.443 30.300 -0.098 0.000 0.866 419 R HN 0.365 nan 8.270 nan 0.000 0.449 420 G N -1.152 107.635 108.800 -0.021 0.000 2.920 420 G HA2 0.088 4.049 3.960 0.002 0.000 0.208 420 G HA3 0.088 4.049 3.960 0.002 0.000 0.208 420 G C -0.338 174.572 174.900 0.017 0.000 1.159 420 G CA -0.239 44.868 45.100 0.012 0.000 0.784 420 G HN 0.052 nan 8.290 nan 0.000 0.535 421 L N 0.845 122.069 121.223 0.002 0.000 2.307 421 L HA 0.463 4.804 4.340 0.002 0.000 0.282 421 L C -2.142 174.737 176.870 0.014 0.000 1.051 421 L CA -2.895 51.952 54.840 0.012 0.000 0.804 421 L CB 1.638 43.707 42.059 0.017 0.000 1.197 421 L HN -0.181 nan 8.230 nan 0.000 0.431 422 P HA 0.063 nan 4.420 nan 0.000 0.264 422 P C 1.166 178.487 177.300 0.036 0.000 1.193 422 P CA 0.056 63.177 63.100 0.036 0.000 0.763 422 P CB 0.519 32.235 31.700 0.027 0.000 0.810 423 L N 2.493 123.750 121.223 0.056 0.000 2.051 423 L HA -0.278 4.063 4.340 0.002 0.000 0.214 423 L C 1.943 178.840 176.870 0.046 0.000 1.076 423 L CA 1.893 56.770 54.840 0.061 0.000 0.758 423 L CB -0.531 41.581 42.059 0.089 0.000 0.890 423 L HN 0.427 nan 8.230 nan 0.000 0.433 424 E N -0.896 119.325 120.200 0.035 0.000 2.204 424 E HA -0.154 4.197 4.350 0.002 0.000 0.194 424 E C 2.119 178.720 176.600 0.003 0.000 0.989 424 E CA 0.925 57.338 56.400 0.021 0.000 0.824 424 E CB -0.097 29.613 29.700 0.017 0.000 0.756 424 E HN 0.279 nan 8.360 nan 0.000 0.477 425 V N 0.734 120.647 119.914 -0.003 0.000 2.427 425 V HA -0.222 3.899 4.120 0.002 0.000 0.248 425 V C 2.107 178.165 176.094 -0.059 0.000 1.051 425 V CA 1.378 63.658 62.300 -0.034 0.000 1.048 425 V CB -0.373 31.434 31.823 -0.027 0.000 0.666 425 V HN 0.270 nan 8.190 nan 0.000 0.456 426 I N 1.065 121.637 120.570 0.004 0.000 2.163 426 I HA -0.214 3.957 4.170 0.002 0.000 0.240 426 I C 2.761 178.940 176.117 0.105 0.000 1.081 426 I CA 1.819 63.169 61.300 0.084 0.000 1.353 426 I CB -0.411 37.681 38.000 0.152 0.000 1.054 426 I HN 0.478 nan 8.210 nan 0.000 0.407 427 S N 0.827 116.572 115.700 0.075 0.000 2.356 427 S HA -0.176 4.295 4.470 0.002 0.000 0.223 427 S C 1.669 176.287 174.600 0.030 0.000 1.032 427 S CA 1.355 59.598 58.200 0.072 0.000 1.005 427 S CB -0.829 62.403 63.200 0.053 0.000 0.867 427 S HN 0.461 nan 8.310 nan 0.000 0.449 428 N N 1.829 120.521 118.700 -0.013 0.000 2.331 428 N HA -0.015 4.726 4.740 0.002 0.000 0.180 428 N C 1.937 177.390 175.510 -0.094 0.000 1.019 428 N CA 1.067 54.094 53.050 -0.038 0.000 0.881 428 N CB -0.498 37.965 38.487 -0.041 0.000 0.972 428 N HN 0.636 nan 8.380 nan 0.000 0.435 429 G N -0.042 108.643 108.800 -0.191 0.000 2.403 429 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 429 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 429 G C 0.733 175.351 174.900 -0.470 0.000 1.154 429 G CA 0.584 45.438 45.100 -0.410 0.000 0.784 429 G HN 0.321 nan 8.290 nan 0.000 0.538 430 Y N -0.719 119.574 120.300 -0.012 0.000 2.481 430 Y HA 0.342 4.893 4.550 0.002 0.000 0.247 430 Y C 0.788 176.682 175.900 -0.010 0.000 1.151 430 Y CA -0.816 57.276 58.100 -0.013 0.000 1.238 430 Y CB 0.076 38.528 38.460 -0.013 0.000 1.179 430 Y HN 0.175 nan 8.280 nan 0.000 0.524 431 Q N 1.170 121.023 119.800 0.088 0.000 2.448 431 Q HA -0.184 4.157 4.340 0.002 0.000 0.357 431 Q C -0.604 175.440 176.000 0.074 0.000 1.443 431 Q CA 0.832 56.671 55.803 0.059 0.000 0.996 431 Q CB -1.699 27.061 28.738 0.038 0.000 1.180 431 Q HN 0.694 nan 8.270 nan 0.000 0.338 432 I N -3.943 116.675 120.570 0.081 0.000 3.264 432 I HA 0.676 4.847 4.170 0.002 0.000 0.315 432 I C 0.002 176.150 176.117 0.051 0.000 1.154 432 I CA -1.462 59.876 61.300 0.064 0.000 0.962 432 I CB 1.969 40.012 38.000 0.071 0.000 1.265 432 I HN 0.003 nan 8.210 nan 0.000 0.463 433 S N 1.818 117.542 115.700 0.040 0.000 2.563 433 S HA 0.075 4.547 4.470 0.002 0.000 0.284 433 S C 0.837 175.463 174.600 0.044 0.000 1.331 433 S CA -0.542 57.679 58.200 0.035 0.000 1.047 433 S CB 0.771 63.989 63.200 0.029 0.000 0.859 433 S HN 0.583 nan 8.310 nan 0.000 0.514 434 L N 2.350 123.598 121.223 0.041 0.000 2.187 434 L HA -0.116 4.225 4.340 0.002 0.000 0.213 434 L C 2.264 179.168 176.870 0.056 0.000 1.100 434 L CA 1.738 56.606 54.840 0.048 0.000 0.765 434 L CB -1.020 41.063 42.059 0.040 0.000 0.904 434 L HN 0.753 nan 8.230 nan 0.000 0.437 435 E N -1.353 118.876 120.200 0.047 0.000 2.250 435 E HA -0.117 4.235 4.350 0.002 0.000 0.192 435 E C 1.756 178.386 176.600 0.050 0.000 0.986 435 E CA 0.450 56.879 56.400 0.049 0.000 0.849 435 E CB -0.261 29.460 29.700 0.036 0.000 0.797 435 E HN 0.560 nan 8.360 nan 0.000 0.482 436 E N 1.350 121.575 120.200 0.042 0.000 2.107 436 E HA -0.023 4.328 4.350 0.002 0.000 0.191 436 E C 2.080 178.703 176.600 0.039 0.000 0.982 436 E CA 0.915 57.335 56.400 0.033 0.000 0.809 436 E CB -0.048 29.666 29.700 0.024 0.000 0.756 436 E HN 0.295 nan 8.360 nan 0.000 0.459 437 A N 1.705 124.558 122.820 0.055 0.000 1.858 437 A HA -0.200 4.121 4.320 0.002 0.000 0.216 437 A C 2.092 179.719 177.584 0.071 0.000 1.190 437 A CA 1.188 53.261 52.037 0.060 0.000 0.617 437 A CB -0.461 18.585 19.000 0.076 0.000 0.827 437 A HN 0.052 nan 8.150 nan 0.000 0.443 438 R N -0.618 119.950 120.500 0.114 0.000 2.119 438 R HA -0.199 4.142 4.340 0.002 0.000 0.246 438 R C 2.465 178.892 176.300 0.211 0.000 1.146 438 R CA 2.045 58.269 56.100 0.207 0.000 0.962 438 R CB -0.262 30.132 30.300 0.158 0.000 0.863 438 R HN 0.559 nan 8.270 nan 0.000 0.442 439 R N -0.540 120.028 120.500 0.112 0.000 2.055 439 R HA -0.089 4.252 4.340 0.002 0.000 0.228 439 R C 2.360 178.688 176.300 0.047 0.000 1.143 439 R CA 1.369 57.520 56.100 0.085 0.000 0.945 439 R CB -0.624 29.705 30.300 0.047 0.000 0.841 439 R HN 0.172 nan 8.270 nan 0.000 0.429 440 V N 1.483 121.398 119.914 0.002 0.000 2.392 440 V HA -0.291 3.830 4.120 0.002 0.000 0.249 440 V C 2.058 178.106 176.094 -0.078 0.000 1.059 440 V CA 2.173 64.447 62.300 -0.044 0.000 1.051 440 V CB -0.340 31.436 31.823 -0.080 0.000 0.658 440 V HN 0.300 nan 8.190 nan 0.000 0.455 441 K N -1.765 118.557 120.400 -0.131 0.000 2.167 441 K HA -0.021 4.300 4.320 0.002 0.000 0.203 441 K C 1.602 177.909 176.600 -0.488 0.000 1.052 441 K CA 1.854 57.924 56.287 -0.362 0.000 0.956 441 K CB -0.114 32.056 32.500 -0.549 0.000 0.735 441 K HN 0.569 nan 8.250 nan 0.000 0.451 442 F N -0.233 119.727 119.950 0.017 0.000 2.740 442 F HA 0.258 4.786 4.527 0.002 0.000 0.304 442 F C 1.358 177.165 175.800 0.012 0.000 1.098 442 F CA -0.234 57.776 58.000 0.016 0.000 1.258 442 F CB -0.059 38.950 39.000 0.015 0.000 1.061 442 F HN 0.004 nan 8.300 nan 0.000 0.598 443 N N -0.360 118.436 118.700 0.159 0.000 2.149 443 N HA -0.107 4.634 4.740 0.002 0.000 0.188 443 N C 0.329 175.883 175.510 0.074 0.000 1.019 443 N CA 1.145 54.255 53.050 0.100 0.000 0.857 443 N CB -0.135 38.389 38.487 0.062 0.000 0.997 443 N HN 0.010 nan 8.380 nan 0.000 0.426 444 T N 1.281 115.869 114.554 0.057 0.000 2.761 444 T HA 0.181 4.532 4.350 0.002 0.000 0.296 444 T C 1.456 176.194 174.700 0.063 0.000 0.934 444 T CA -0.215 61.913 62.100 0.047 0.000 1.091 444 T CB 0.813 69.697 68.868 0.026 0.000 0.896 444 T HN 0.192 nan 8.240 nan 0.000 0.515 445 I N 0.342 120.948 120.570 0.061 0.000 3.462 445 I HA 0.237 4.408 4.170 0.002 0.000 0.290 445 I C 0.983 177.131 176.117 0.053 0.000 1.236 445 I CA -0.393 60.946 61.300 0.065 0.000 1.418 445 I CB -0.079 37.956 38.000 0.058 0.000 1.102 445 I HN 0.450 nan 8.210 nan 0.000 0.441 446 E N 2.123 122.350 120.200 0.046 0.000 2.390 446 E HA 0.131 4.483 4.350 0.002 0.000 0.261 446 E C 0.042 176.665 176.600 0.039 0.000 1.076 446 E CA -0.168 56.258 56.400 0.043 0.000 0.905 446 E CB 1.271 30.999 29.700 0.046 0.000 0.984 446 E HN -0.017 nan 8.360 nan 0.000 0.427 447 T N 1.492 116.069 114.554 0.039 0.000 2.755 447 T HA -0.032 4.319 4.350 0.002 0.000 0.251 447 T C 1.245 175.963 174.700 0.030 0.000 1.044 447 T CA 1.799 63.918 62.100 0.032 0.000 1.154 447 T CB 0.053 68.940 68.868 0.032 0.000 0.866 447 T HN 0.567 nan 8.240 nan 0.000 0.416 448 T N 0.207 114.787 114.554 0.043 0.000 3.221 448 T HA 0.429 4.781 4.350 0.002 0.000 0.250 448 T C 0.205 174.944 174.700 0.066 0.000 0.988 448 T CA -0.232 61.899 62.100 0.051 0.000 1.163 448 T CB 0.188 69.094 68.868 0.063 0.000 1.098 448 T HN 0.038 nan 8.240 nan 0.000 0.422 449 L N 1.781 123.051 121.223 0.079 0.000 2.307 449 L HA 0.629 4.970 4.340 0.002 0.000 0.282 449 L C -0.073 176.843 176.870 0.077 0.000 1.051 449 L CA -0.000 54.895 54.840 0.091 0.000 0.804 449 L CB 1.769 43.896 42.059 0.114 0.000 1.197 449 L HN 0.191 nan 8.230 nan 0.000 0.431 450 T N 0.669 115.269 114.554 0.076 0.000 2.787 450 T HA 0.357 4.708 4.350 0.002 0.000 0.297 450 T C -1.428 173.341 174.700 0.115 0.000 1.221 450 T CA -0.523 61.626 62.100 0.082 0.000 1.006 450 T CB 1.254 70.155 68.868 0.055 0.000 1.328 450 T HN 0.619 nan 8.240 nan 0.000 0.509 451 H N 0.365 119.445 119.070 0.017 0.000 2.502 451 H HA 0.811 5.368 4.556 0.002 0.000 0.338 451 H C 0.120 175.450 175.328 0.004 0.000 1.155 451 H CA 0.836 56.892 56.048 0.012 0.000 1.237 451 H CB 1.292 31.060 29.762 0.011 0.000 1.534 451 H HN 0.814 nan 8.280 nan 0.000 0.523 452 S N 1.444 116.777 115.700 -0.611 0.000 2.930 452 S HA 0.577 5.048 4.470 0.002 0.000 0.306 452 S C -1.552 172.804 174.600 -0.408 0.000 1.238 452 S CA -0.247 57.737 58.200 -0.361 0.000 1.000 452 S CB 0.434 63.525 63.200 -0.181 0.000 1.342 452 S HN 1.076 nan 8.310 nan 0.000 0.575 453 S N 0.190 115.763 115.700 -0.212 0.000 2.599 453 S HA 0.660 5.131 4.470 0.002 0.000 0.269 453 S C 0.174 174.706 174.600 -0.115 0.000 1.135 453 S CA -0.438 57.670 58.200 -0.154 0.000 1.027 453 S CB 0.414 63.552 63.200 -0.104 0.000 1.129 453 S HN 1.575 nan 8.310 nan 0.000 0.458 454 G N 2.711 111.442 108.800 -0.115 0.000 2.699 454 G HA2 0.517 4.478 3.960 0.002 0.000 0.246 454 G HA3 0.517 4.478 3.960 0.002 0.000 0.246 454 G C -1.773 173.061 174.900 -0.109 0.000 1.219 454 G CA -0.868 44.161 45.100 -0.119 0.000 0.866 454 G HN 0.610 nan 8.290 nan 0.000 0.572 455 P HA 0.000 nan 4.420 nan 0.000 0.216 455 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 455 P CB 0.000 31.622 31.700 -0.130 0.000 0.726