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_B DATA FIRST_RESID 3 DATA SEQUENCE FPNEcQLDQL NALEPSHVLK AEAGRIEVWD HHAPQLRcSG VSFVRYIIES DATA SEQUENCE KGLYLPSFFS TAKLSFVAKG EGLMGRVVPG cAEXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXDM HQKVEHIRTG DATA SEQUENCE DTIATHPGVA QWFYNDGNQP LVIVSVLDLA SHQNQLDRNP RPFYLAGNNP DATA SEQUENCE QGQVWIEGRE QQPQKNILNG FTPEVLAKAF KIDVRTAQQL QNQQDNRGNI DATA SEQUENCE IRVQGPFSVI RPPLRSXXXX XXXXXXXETI 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 0.000 175.810 175.800 0.017 0.000 0.967 3 F CA 0.000 58.012 58.000 0.020 0.000 1.383 3 F CB 0.000 39.013 39.000 0.021 0.000 1.145 4 P HA 0.261 nan 4.420 nan 0.000 0.258 4 P C -0.544 176.419 177.300 -0.562 0.000 1.403 4 P CA 0.365 62.523 63.100 -1.571 0.000 0.826 4 P CB -0.003 30.998 31.700 -1.166 0.000 1.414 5 N N 0.350 118.927 118.700 -0.205 0.000 2.275 5 N HA -0.003 4.737 4.740 0.000 0.000 0.236 5 N C 0.959 176.499 175.510 0.051 0.000 1.154 5 N CA 0.040 53.057 53.050 -0.054 0.000 0.866 5 N CB 0.359 38.825 38.487 -0.036 0.000 1.093 5 N HN 0.424 nan 8.380 nan 0.000 0.515 6 E N -0.586 119.700 120.200 0.143 0.000 2.279 6 E HA -0.221 4.129 4.350 0.000 0.000 0.205 6 E C 0.627 177.291 176.600 0.106 0.000 1.028 6 E CA 1.189 57.694 56.400 0.174 0.000 0.830 6 E CB -0.316 29.539 29.700 0.258 0.000 0.736 6 E HN 0.184 nan 8.360 nan 0.000 0.478 7 c N 0.517 119.171 118.600 0.090 0.000 2.780 7 c HA 0.157 4.727 4.570 0.000 0.000 0.287 7 c C 0.815 174.976 174.090 0.118 0.000 1.288 7 c CA -0.662 55.717 56.329 0.083 0.000 1.713 7 c CB -0.912 41.646 42.510 0.081 0.000 1.955 7 c HN 0.350 nan 8.230 nan 0.000 0.613 8 Q N 1.625 121.481 119.800 0.093 0.000 2.837 8 Q HA 0.297 4.637 4.340 0.000 0.000 0.235 8 Q C -0.720 175.342 176.000 0.103 0.000 1.348 8 Q CA 0.365 56.222 55.803 0.090 0.000 0.990 8 Q CB -0.374 28.395 28.738 0.052 0.000 1.570 8 Q HN 0.269 nan 8.270 nan 0.000 0.575 9 L N 2.622 123.941 121.223 0.160 0.000 2.289 9 L HA 0.299 4.639 4.340 0.000 0.000 0.285 9 L C 0.460 177.419 176.870 0.149 0.000 1.049 9 L CA 0.354 55.289 54.840 0.159 0.000 0.804 9 L CB 1.647 43.827 42.059 0.201 0.000 1.195 9 L HN 0.523 nan 8.230 nan 0.000 0.428 10 D N 0.882 121.345 120.400 0.105 0.000 2.455 10 D HA 0.107 4.747 4.640 0.000 0.000 0.228 10 D C 0.280 176.634 176.300 0.089 0.000 1.070 10 D CA 0.541 54.588 54.000 0.080 0.000 0.881 10 D CB 0.874 41.705 40.800 0.052 0.000 1.087 10 D HN 0.471 nan 8.370 nan 0.000 0.498 11 Q N 0.499 120.359 119.800 0.100 0.000 2.356 11 Q HA 0.545 4.885 4.340 0.000 0.000 0.270 11 Q C -1.041 175.037 176.000 0.131 0.000 1.058 11 Q CA -0.511 55.360 55.803 0.114 0.000 0.802 11 Q CB 2.868 31.660 28.738 0.091 0.000 1.303 11 Q HN -0.001 nan 8.270 nan 0.000 0.444 12 L N 2.330 123.658 121.223 0.174 0.000 2.334 12 L HA 0.598 4.938 4.340 0.000 0.000 0.276 12 L C -0.505 176.471 176.870 0.176 0.000 1.014 12 L CA -0.885 54.029 54.840 0.122 0.000 0.815 12 L CB 1.514 43.619 42.059 0.077 0.000 1.268 12 L HN 0.524 nan 8.230 nan 0.000 0.428 13 N N 1.304 120.038 118.700 0.056 0.000 2.225 13 N HA 0.471 5.211 4.740 0.000 0.000 0.298 13 N C -0.821 174.645 175.510 -0.074 0.000 1.076 13 N CA -0.590 52.511 53.050 0.085 0.000 0.792 13 N CB 2.465 41.013 38.487 0.100 0.000 1.498 13 N HN 0.629 nan 8.380 nan 0.000 0.474 14 A N 2.443 125.209 122.820 -0.089 0.000 2.438 14 A HA 0.364 4.684 4.320 0.000 0.000 0.280 14 A C 0.308 177.907 177.584 0.026 0.000 1.160 14 A CA -0.086 51.877 52.037 -0.123 0.000 0.821 14 A CB -0.390 18.557 19.000 -0.087 0.000 1.101 14 A HN 0.578 nan 8.150 nan 0.000 0.515 15 L N 2.402 123.675 121.223 0.082 0.000 2.375 15 L HA 0.539 4.879 4.340 0.000 0.000 0.268 15 L C 0.556 177.649 176.870 0.372 0.000 1.058 15 L CA -0.432 54.534 54.840 0.209 0.000 0.803 15 L CB 1.153 43.389 42.059 0.294 0.000 1.212 15 L HN 0.756 nan 8.230 nan 0.000 0.451 16 E N 0.882 121.165 120.200 0.138 0.000 2.404 16 E HA 0.466 4.816 4.350 0.000 0.000 0.264 16 E C -2.552 173.547 176.600 -0.835 0.000 0.946 16 E CA -2.018 54.318 56.400 -0.108 0.000 0.806 16 E CB 1.535 31.193 29.700 -0.069 0.000 1.334 16 E HN 0.307 nan 8.360 nan 0.000 0.429 17 P HA 0.084 nan 4.420 nan 0.000 0.272 17 P C -0.276 176.702 177.300 -0.537 0.000 1.223 17 P CA 0.229 62.626 63.100 -1.170 0.000 0.784 17 P CB 0.745 31.895 31.700 -0.916 0.000 0.923 18 S N -0.679 114.784 115.700 -0.396 0.000 2.506 18 S HA 0.076 4.546 4.470 0.000 0.000 0.230 18 S C 0.295 174.568 174.600 -0.546 0.000 1.066 18 S CA 0.451 58.397 58.200 -0.424 0.000 0.940 18 S CB -0.192 62.751 63.200 -0.430 0.000 0.818 18 S HN 0.535 nan 8.310 nan 0.000 0.518 19 H N 0.155 119.219 119.070 -0.010 0.000 2.637 19 H HA 0.575 5.131 4.556 0.000 0.000 0.363 19 H C -1.376 173.961 175.328 0.016 0.000 1.131 19 H CA -0.492 55.585 56.048 0.050 0.000 1.183 19 H CB 1.772 31.632 29.762 0.164 0.000 1.637 19 H HN -0.066 nan 8.280 nan 0.000 0.531 20 V N 4.641 124.636 119.914 0.135 0.000 2.357 20 V HA 0.135 4.255 4.120 0.000 0.000 0.281 20 V C 0.263 176.417 176.094 0.100 0.000 1.015 20 V CA -0.611 61.734 62.300 0.076 0.000 0.827 20 V CB 1.344 33.181 31.823 0.023 0.000 1.018 20 V HN 0.525 nan 8.190 nan 0.000 0.432 21 L N 5.529 126.818 121.223 0.110 0.000 2.456 21 L HA 0.305 4.645 4.340 0.000 0.000 0.277 21 L C 0.635 177.545 176.870 0.066 0.000 1.124 21 L CA 0.034 54.934 54.840 0.100 0.000 0.880 21 L CB 0.102 42.224 42.059 0.105 0.000 1.192 21 L HN 0.467 nan 8.230 nan 0.000 0.463 22 K N 3.727 124.158 120.400 0.051 0.000 2.285 22 K HA 0.551 4.871 4.320 0.000 0.000 0.286 22 K C -0.023 176.586 176.600 0.015 0.000 1.072 22 K CA -0.119 56.188 56.287 0.032 0.000 0.913 22 K CB 1.840 34.356 32.500 0.027 0.000 1.067 22 K HN 0.686 nan 8.250 nan 0.000 0.479 23 A N 1.976 124.801 122.820 0.008 0.000 2.373 23 A HA 0.227 4.547 4.320 0.000 0.000 0.291 23 A C 1.083 178.658 177.584 -0.015 0.000 1.171 23 A CA -0.448 51.579 52.037 -0.016 0.000 0.922 23 A CB 0.694 19.675 19.000 -0.032 0.000 1.400 23 A HN 0.805 nan 8.150 nan 0.000 0.474 24 E N -1.208 118.975 120.200 -0.029 0.000 2.285 24 E HA 0.118 4.469 4.350 0.000 0.000 0.194 24 E C 0.705 177.293 176.600 -0.019 0.000 0.997 24 E CA 1.043 57.428 56.400 -0.024 0.000 0.845 24 E CB 0.055 29.735 29.700 -0.034 0.000 0.782 24 E HN 0.641 nan 8.360 nan 0.000 0.491 25 A N 0.290 123.099 122.820 -0.019 0.000 2.585 25 A HA 0.577 4.897 4.320 0.000 0.000 0.281 25 A C 0.201 177.783 177.584 -0.005 0.000 0.945 25 A CA 0.192 52.220 52.037 -0.016 0.000 1.031 25 A CB 0.745 19.731 19.000 -0.025 0.000 1.221 25 A HN 0.316 nan 8.150 nan 0.000 0.496 26 G N 0.225 109.029 108.800 0.008 0.000 2.369 26 G HA2 0.431 4.391 3.960 0.000 0.000 0.295 26 G HA3 0.431 4.391 3.960 0.000 0.000 0.295 26 G C -1.165 173.760 174.900 0.042 0.000 1.298 26 G CA -0.435 44.682 45.100 0.027 0.000 0.940 26 G HN 1.133 nan 8.290 nan 0.000 0.536 27 R N -0.405 120.136 120.500 0.069 0.000 2.533 27 R HA 0.642 4.983 4.340 0.000 0.000 0.288 27 R C -0.854 175.525 176.300 0.131 0.000 1.039 27 R CA -1.028 55.120 56.100 0.080 0.000 0.909 27 R CB 1.355 31.689 30.300 0.056 0.000 1.195 27 R HN 0.521 nan 8.270 nan 0.000 0.438 28 I N 2.801 123.470 120.570 0.165 0.000 2.496 28 I HA 0.099 4.269 4.170 0.000 0.000 0.285 28 I C 0.114 176.301 176.117 0.115 0.000 1.080 28 I CA 0.223 61.659 61.300 0.227 0.000 1.404 28 I CB 0.953 39.121 38.000 0.280 0.000 1.403 28 I HN 0.585 nan 8.210 nan 0.000 0.539 29 E N 5.738 125.986 120.200 0.080 0.000 2.185 29 E HA 0.412 4.762 4.350 0.000 0.000 0.261 29 E C -1.204 175.416 176.600 0.034 0.000 0.879 29 E CA -0.545 55.865 56.400 0.016 0.000 0.756 29 E CB 2.940 32.625 29.700 -0.025 0.000 1.152 29 E HN 0.375 nan 8.360 nan 0.000 0.416 30 V N 3.945 123.875 119.914 0.027 0.000 2.495 30 V HA 0.422 4.542 4.120 0.000 0.000 0.298 30 V C -0.758 175.441 176.094 0.174 0.000 1.031 30 V CA -0.582 61.794 62.300 0.128 0.000 0.871 30 V CB 0.992 32.804 31.823 -0.019 0.000 0.988 30 V HN 0.681 nan 8.190 nan 0.000 0.432 31 W N 2.960 124.327 121.300 0.112 0.000 2.251 31 W HA 0.277 4.937 4.660 0.000 0.000 0.329 31 W C -0.025 176.612 176.519 0.196 0.000 1.234 31 W CA -0.047 57.386 57.345 0.147 0.000 1.228 31 W CB 1.395 30.957 29.460 0.170 0.000 1.135 31 W HN 0.670 nan 8.180 nan 0.000 0.576 32 D N 1.915 122.515 120.400 0.333 0.000 2.352 32 D HA -0.054 4.586 4.640 0.000 0.000 0.245 32 D C 1.458 177.897 176.300 0.230 0.000 1.224 32 D CA 0.103 54.272 54.000 0.282 0.000 0.879 32 D CB 0.359 41.266 40.800 0.179 0.000 1.057 32 D HN 0.253 nan 8.370 nan 0.000 0.491 33 H N 2.445 121.533 119.070 0.030 0.000 2.553 33 H HA 0.006 4.562 4.556 0.000 0.000 0.269 33 H C 0.273 175.610 175.328 0.016 0.000 1.011 33 H CA 0.685 56.740 56.048 0.011 0.000 1.150 33 H CB -0.421 29.336 29.762 -0.007 0.000 1.339 33 H HN 0.642 nan 8.280 nan 0.000 0.604 34 H N 0.318 119.253 119.070 -0.224 0.000 2.563 34 H HA 0.408 4.964 4.556 0.000 0.000 0.264 34 H C 1.073 176.380 175.328 -0.035 0.000 0.957 34 H CA 0.059 55.998 56.048 -0.182 0.000 1.173 34 H CB 0.542 30.205 29.762 -0.166 0.000 1.420 34 H HN 0.437 nan 8.280 nan 0.000 0.551 35 A N 2.159 125.048 122.820 0.115 0.000 2.566 35 A HA -0.006 4.315 4.320 0.000 0.000 0.245 35 A C -1.344 176.285 177.584 0.075 0.000 1.056 35 A CA -0.982 51.112 52.037 0.095 0.000 0.757 35 A CB 0.151 19.212 19.000 0.101 0.000 0.979 35 A HN 0.145 nan 8.150 nan 0.000 0.508 36 P HA -0.287 nan 4.420 nan 0.000 0.216 36 P C 1.590 178.913 177.300 0.037 0.000 1.154 36 P CA 2.026 65.160 63.100 0.057 0.000 0.865 36 P CB 0.057 31.791 31.700 0.056 0.000 0.789 37 Q N -0.786 119.027 119.800 0.022 0.000 2.167 37 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 37 Q C 1.988 177.969 176.000 -0.031 0.000 0.970 37 Q CA 1.259 57.047 55.803 -0.024 0.000 0.855 37 Q CB -1.004 27.711 28.738 -0.040 0.000 0.911 37 Q HN 0.242 nan 8.270 nan 0.000 0.438 38 L N 0.183 121.413 121.223 0.012 0.000 2.095 38 L HA -0.015 4.325 4.340 0.000 0.000 0.204 38 L C 2.886 179.781 176.870 0.042 0.000 1.080 38 L CA 1.061 55.916 54.840 0.025 0.000 0.759 38 L CB -0.348 41.760 42.059 0.082 0.000 0.914 38 L HN 0.231 nan 8.230 nan 0.000 0.439 39 R N -0.470 120.065 120.500 0.059 0.000 2.127 39 R HA -0.242 4.098 4.340 0.000 0.000 0.238 39 R C 2.543 178.874 176.300 0.053 0.000 1.134 39 R CA 1.882 58.022 56.100 0.067 0.000 0.975 39 R CB -0.506 29.838 30.300 0.074 0.000 0.865 39 R HN 0.479 nan 8.270 nan 0.000 0.447 40 c N -0.586 118.031 118.600 0.028 0.000 2.440 40 c HA 0.033 4.603 4.570 0.000 0.000 0.278 40 c C 2.675 176.757 174.090 -0.013 0.000 1.295 40 c CA 1.200 57.534 56.329 0.009 0.000 1.738 40 c CB -0.808 41.679 42.510 -0.038 0.000 1.987 40 c HN 0.539 nan 8.230 nan 0.000 0.492 41 S N -0.461 115.219 115.700 -0.033 0.000 2.368 41 S HA 0.121 4.591 4.470 0.000 0.000 0.225 41 S C 1.596 176.192 174.600 -0.007 0.000 1.030 41 S CA 1.843 60.019 58.200 -0.039 0.000 0.999 41 S CB -0.409 62.759 63.200 -0.052 0.000 0.844 41 S HN 1.275 nan 8.310 nan 0.000 0.459 42 G N 0.165 108.974 108.800 0.015 0.000 2.163 42 G HA2 -0.186 3.774 3.960 0.000 0.000 0.213 42 G HA3 -0.186 3.774 3.960 0.000 0.000 0.213 42 G C 0.029 174.939 174.900 0.017 0.000 0.991 42 G CA 0.066 45.181 45.100 0.024 0.000 0.653 42 G HN 1.191 nan 8.290 nan 0.000 0.518 43 V N -2.598 117.326 119.914 0.017 0.000 3.078 43 V HA 0.963 5.083 4.120 0.000 0.000 0.311 43 V C 0.034 176.146 176.094 0.030 0.000 1.138 43 V CA 0.042 62.339 62.300 -0.006 0.000 1.007 43 V CB 1.663 33.468 31.823 -0.030 0.000 1.045 43 V HN 1.065 nan 8.190 nan 0.000 0.432 44 S N 1.458 117.149 115.700 -0.014 0.000 2.766 44 S HA 0.904 5.374 4.470 0.000 0.000 0.307 44 S C -1.359 173.260 174.600 0.032 0.000 1.121 44 S CA -0.504 57.712 58.200 0.027 0.000 0.980 44 S CB 1.575 64.722 63.200 -0.088 0.000 1.159 44 S HN 0.983 nan 8.310 nan 0.000 0.546 45 F N 0.668 120.534 119.950 -0.141 0.000 2.601 45 F HA 0.758 5.285 4.527 0.000 0.000 0.309 45 F C -0.854 174.887 175.800 -0.099 0.000 1.089 45 F CA -0.460 57.365 58.000 -0.291 0.000 0.940 45 F CB 1.868 40.510 39.000 -0.596 0.000 1.273 45 F HN 0.457 nan 8.300 nan 0.000 0.450 46 V N 5.468 125.015 119.914 -0.611 0.000 3.012 46 V HA 0.644 4.764 4.120 0.000 0.000 0.307 46 V C -1.876 173.890 176.094 -0.548 0.000 1.166 46 V CA -0.625 61.499 62.300 -0.294 0.000 0.974 46 V CB 2.294 33.895 31.823 -0.370 0.000 1.040 46 V HN 0.876 nan 8.190 nan 0.000 0.428 47 R N 4.629 125.023 120.500 -0.177 0.000 2.451 47 R HA 0.463 4.803 4.340 0.000 0.000 0.307 47 R C -2.127 174.076 176.300 -0.161 0.000 0.965 47 R CA -0.467 55.486 56.100 -0.245 0.000 0.865 47 R CB 1.410 31.761 30.300 0.085 0.000 1.174 47 R HN 0.712 nan 8.270 nan 0.000 0.455 48 Y N 4.541 124.753 120.300 -0.147 0.000 2.335 48 Y HA 0.339 4.889 4.550 0.000 0.000 0.331 48 Y C 0.613 176.469 175.900 -0.073 0.000 1.094 48 Y CA -0.666 57.368 58.100 -0.109 0.000 1.253 48 Y CB 0.880 39.205 38.460 -0.227 0.000 1.203 48 Y HN 0.365 nan 8.280 nan 0.000 0.508 49 I N 5.614 126.271 120.570 0.144 0.000 2.354 49 I HA 0.340 4.510 4.170 0.000 0.000 0.286 49 I C -0.733 175.424 176.117 0.066 0.000 1.007 49 I CA -0.346 61.003 61.300 0.082 0.000 1.167 49 I CB 0.758 38.801 38.000 0.072 0.000 1.320 49 I HN 0.425 nan 8.210 nan 0.000 0.458 50 I N 6.222 126.812 120.570 0.032 0.000 2.355 50 I HA 0.284 4.454 4.170 0.000 0.000 0.288 50 I C 0.255 176.358 176.117 -0.023 0.000 0.999 50 I CA -0.693 60.613 61.300 0.009 0.000 1.163 50 I CB 1.179 39.181 38.000 0.004 0.000 1.316 50 I HN 0.457 nan 8.210 nan 0.000 0.454 51 E N 3.400 123.585 120.200 -0.025 0.000 2.342 51 E HA 0.154 4.504 4.350 0.000 0.000 0.257 51 E C 0.011 176.565 176.600 -0.077 0.000 1.150 51 E CA -0.316 56.062 56.400 -0.036 0.000 0.926 51 E CB 1.057 30.745 29.700 -0.020 0.000 1.074 51 E HN 0.494 nan 8.360 nan 0.000 0.449 52 S N 1.227 116.885 115.700 -0.070 0.000 2.573 52 S HA -0.097 4.373 4.470 0.000 0.000 0.297 52 S C 0.089 174.627 174.600 -0.103 0.000 1.280 52 S CA 0.083 58.226 58.200 -0.094 0.000 1.061 52 S CB -0.030 63.141 63.200 -0.049 0.000 0.812 52 S HN 0.444 nan 8.310 nan 0.000 0.500 53 K N 0.708 121.007 120.400 -0.167 0.000 3.160 53 K HA -0.150 4.170 4.320 0.000 0.000 0.280 53 K C 0.175 176.744 176.600 -0.052 0.000 1.154 53 K CA 1.149 57.393 56.287 -0.072 0.000 0.822 53 K CB -2.480 30.034 32.500 0.023 0.000 1.239 53 K HN 0.752 nan 8.250 nan 0.000 0.489 54 G N 0.566 109.267 108.800 -0.165 0.000 2.356 54 G HA2 0.575 4.535 3.960 0.000 0.000 0.322 54 G HA3 0.575 4.535 3.960 0.000 0.000 0.322 54 G C -0.850 174.051 174.900 0.001 0.000 1.125 54 G CA -0.689 44.370 45.100 -0.068 0.000 0.885 54 G HN 0.086 nan 8.290 nan 0.000 0.467 55 L N 2.600 123.852 121.223 0.048 0.000 2.325 55 L HA 0.496 4.836 4.340 0.000 0.000 0.281 55 L C -0.858 176.069 176.870 0.095 0.000 1.004 55 L CA -1.264 53.641 54.840 0.109 0.000 0.823 55 L CB 1.429 43.460 42.059 -0.047 0.000 1.236 55 L HN 0.553 nan 8.230 nan 0.000 0.415 56 Y N 5.969 126.322 120.300 0.088 0.000 2.584 56 Y HA 0.386 4.936 4.550 0.000 0.000 0.351 56 Y C -0.396 175.560 175.900 0.093 0.000 1.030 56 Y CA -0.259 57.858 58.100 0.028 0.000 1.332 56 Y CB 0.216 38.664 38.460 -0.020 0.000 1.148 56 Y HN 0.573 nan 8.280 nan 0.000 0.528 57 L N 8.875 129.869 121.223 -0.381 0.000 2.461 57 L HA 0.184 4.524 4.340 0.000 0.000 0.272 57 L C -1.924 174.875 176.870 -0.119 0.000 1.197 57 L CA -2.026 52.691 54.840 -0.204 0.000 0.836 57 L CB 0.030 41.950 42.059 -0.232 0.000 1.105 57 L HN 0.545 nan 8.230 nan 0.000 0.477 58 P HA -0.029 nan 4.420 nan 0.000 0.261 58 P C -0.752 176.690 177.300 0.237 0.000 1.173 58 P CA 0.279 63.530 63.100 0.251 0.000 0.760 58 P CB 0.605 32.436 31.700 0.219 0.000 0.783 59 S N 2.420 118.309 115.700 0.314 0.000 2.671 59 S HA 0.902 5.372 4.470 0.000 0.000 0.277 59 S C -1.149 173.565 174.600 0.189 0.000 1.165 59 S CA -0.777 57.523 58.200 0.167 0.000 0.822 59 S CB 1.494 64.757 63.200 0.107 0.000 1.150 59 S HN 0.378 nan 8.310 nan 0.000 0.479 60 F N -1.502 118.353 119.950 -0.159 0.000 2.668 60 F HA 0.897 5.424 4.527 0.000 0.000 0.309 60 F C -2.043 173.596 175.800 -0.269 0.000 1.117 60 F CA -1.570 56.374 58.000 -0.092 0.000 0.951 60 F CB 0.550 39.553 39.000 0.005 0.000 1.323 60 F HN 0.578 nan 8.300 nan 0.000 0.451 61 F N 0.016 120.171 119.950 0.343 0.000 2.639 61 F HA 0.556 5.083 4.527 0.000 0.000 0.339 61 F C 1.086 177.062 175.800 0.293 0.000 1.071 61 F CA -0.496 57.644 58.000 0.234 0.000 0.994 61 F CB 2.329 41.397 39.000 0.113 0.000 1.341 61 F HN 0.606 nan 8.300 nan 0.000 0.498 62 S N -2.048 113.926 115.700 0.456 0.000 2.556 62 S HA 0.135 4.605 4.470 0.000 0.000 0.216 62 S C 0.264 174.979 174.600 0.191 0.000 0.970 62 S CA 0.179 58.561 58.200 0.304 0.000 0.912 62 S CB -0.657 62.727 63.200 0.306 0.000 0.790 62 S HN 0.677 nan 8.310 nan 0.000 0.504 63 T N -0.228 114.438 114.554 0.186 0.000 2.887 63 T HA 0.808 5.158 4.350 0.000 0.000 0.288 63 T C -0.074 174.629 174.700 0.005 0.000 1.021 63 T CA -0.615 61.514 62.100 0.048 0.000 1.000 63 T CB 1.584 70.441 68.868 -0.017 0.000 1.034 63 T HN 0.319 nan 8.240 nan 0.000 0.467 64 A N 2.156 124.937 122.820 -0.065 0.000 2.561 64 A HA 0.439 4.759 4.320 0.000 0.000 0.234 64 A C 0.374 177.863 177.584 -0.160 0.000 1.055 64 A CA -0.022 51.949 52.037 -0.110 0.000 0.756 64 A CB -0.162 18.745 19.000 -0.155 0.000 0.986 64 A HN 0.946 nan 8.150 nan 0.000 0.505 65 K N 1.173 121.475 120.400 -0.163 0.000 2.385 65 K HA 0.756 5.076 4.320 0.000 0.000 0.248 65 K C -1.701 174.754 176.600 -0.241 0.000 0.955 65 K CA -0.565 55.563 56.287 -0.266 0.000 0.816 65 K CB 1.424 33.760 32.500 -0.274 0.000 1.250 65 K HN 0.645 nan 8.250 nan 0.000 0.434 66 L N 2.147 123.142 121.223 -0.379 0.000 2.439 66 L HA 0.415 4.755 4.340 0.000 0.000 0.270 66 L C -1.245 175.379 176.870 -0.410 0.000 0.972 66 L CA -0.364 54.278 54.840 -0.329 0.000 0.836 66 L CB 2.202 44.050 42.059 -0.352 0.000 1.255 66 L HN 0.657 nan 8.230 nan 0.000 0.404 67 S N 3.298 118.937 115.700 -0.102 0.000 2.532 67 S HA 0.654 5.124 4.470 0.000 0.000 0.301 67 S C -1.219 173.514 174.600 0.222 0.000 1.083 67 S CA -0.421 57.757 58.200 -0.037 0.000 1.025 67 S CB 2.024 65.176 63.200 -0.079 0.000 1.056 67 S HN 0.410 nan 8.310 nan 0.000 0.494 68 F N 2.241 122.217 119.950 0.044 0.000 2.562 68 F HA 0.506 5.033 4.527 0.000 0.000 0.319 68 F C -0.528 175.225 175.800 -0.077 0.000 1.154 68 F CA -0.870 57.144 58.000 0.024 0.000 0.931 68 F CB 1.132 40.156 39.000 0.040 0.000 1.198 68 F HN 0.379 nan 8.300 nan 0.000 0.444 69 V N 7.899 127.494 119.914 -0.532 0.000 2.356 69 V HA 0.548 4.668 4.120 0.000 0.000 0.258 69 V C 0.499 176.349 176.094 -0.407 0.000 1.065 69 V CA 0.752 62.821 62.300 -0.385 0.000 0.935 69 V CB 0.233 31.872 31.823 -0.307 0.000 1.061 69 V HN 1.015 nan 8.190 nan 0.000 0.484 70 A N 6.616 129.406 122.820 -0.050 0.000 2.021 70 A HA 0.317 4.637 4.320 0.000 0.000 0.216 70 A C 1.088 178.719 177.584 0.078 0.000 1.163 70 A CA 0.675 52.821 52.037 0.181 0.000 0.676 70 A CB 0.101 19.302 19.000 0.335 0.000 0.818 70 A HN 0.765 nan 8.150 nan 0.000 0.453 71 K N -2.129 118.279 120.400 0.012 0.000 2.502 71 K HA 0.502 4.822 4.320 0.000 0.000 0.257 71 K C 0.209 176.797 176.600 -0.020 0.000 0.938 71 K CA -0.209 56.085 56.287 0.012 0.000 0.819 71 K CB 2.173 34.700 32.500 0.045 0.000 1.333 71 K HN 0.586 nan 8.250 nan 0.000 0.434 72 G N 1.659 110.452 108.800 -0.012 0.000 2.569 72 G HA2 -0.277 3.683 3.960 0.000 0.000 0.259 72 G HA3 -0.277 3.683 3.960 0.000 0.000 0.259 72 G C -0.775 174.110 174.900 -0.024 0.000 1.263 72 G CA 0.512 45.602 45.100 -0.016 0.000 0.928 72 G HN 0.849 nan 8.290 nan 0.000 0.572 73 E N -1.606 118.584 120.200 -0.017 0.000 2.429 73 E HA 0.673 5.023 4.350 0.000 0.000 0.280 73 E C 0.017 176.623 176.600 0.010 0.000 1.068 73 E CA -0.298 56.101 56.400 -0.001 0.000 0.837 73 E CB 1.285 31.001 29.700 0.026 0.000 1.357 73 E HN 2.286 nan 8.360 nan 0.000 0.455 74 G N 0.112 108.938 108.800 0.044 0.000 2.450 74 G HA2 0.389 4.349 3.960 0.000 0.000 0.273 74 G HA3 0.389 4.349 3.960 0.000 0.000 0.273 74 G C -1.696 173.252 174.900 0.080 0.000 1.221 74 G CA -0.904 44.232 45.100 0.061 0.000 0.900 74 G HN 0.385 nan 8.290 nan 0.000 0.483 75 L N 0.900 122.211 121.223 0.148 0.000 2.334 75 L HA 0.749 5.089 4.340 0.000 0.000 0.276 75 L C 0.113 176.988 176.870 0.010 0.000 1.014 75 L CA -0.788 54.092 54.840 0.066 0.000 0.815 75 L CB 1.917 44.111 42.059 0.224 0.000 1.268 75 L HN 0.816 nan 8.230 nan 0.000 0.428 76 M N 1.307 120.764 119.600 -0.239 0.000 2.456 76 M HA 0.823 5.303 4.480 0.000 0.000 0.324 76 M C -0.533 175.091 176.300 -1.126 0.000 1.124 76 M CA -0.259 54.663 55.300 -0.631 0.000 0.959 76 M CB 2.157 34.556 32.600 -0.336 0.000 1.692 76 M HN 0.471 nan 8.290 nan 0.000 0.444 77 G N 2.820 110.405 108.800 -2.026 0.000 2.487 77 G HA2 0.622 4.582 3.960 0.000 0.000 0.314 77 G HA3 0.622 4.582 3.960 0.000 0.000 0.314 77 G C -1.586 172.723 174.900 -0.985 0.000 1.267 77 G CA -0.816 43.162 45.100 -1.870 0.000 0.937 77 G HN 0.903 nan 8.290 nan 0.000 0.481 78 R N 1.519 121.766 120.500 -0.422 0.000 2.668 78 R HA 0.741 5.081 4.340 0.000 0.000 0.279 78 R C -1.192 175.087 176.300 -0.035 0.000 0.976 78 R CA -0.451 55.532 56.100 -0.195 0.000 0.978 78 R CB 1.916 32.132 30.300 -0.140 0.000 1.133 78 R HN 0.309 nan 8.270 nan 0.000 0.484 79 V N 5.128 125.049 119.914 0.011 0.000 2.655 79 V HA 0.331 4.451 4.120 0.000 0.000 0.301 79 V C -0.403 175.693 176.094 0.003 0.000 1.082 79 V CA -0.712 61.610 62.300 0.037 0.000 0.899 79 V CB 1.501 33.376 31.823 0.087 0.000 1.014 79 V HN 0.698 nan 8.190 nan 0.000 0.429 80 V N 3.274 123.178 119.914 -0.017 0.000 3.229 80 V HA 0.848 4.968 4.120 0.000 0.000 0.310 80 V C -2.711 173.347 176.094 -0.059 0.000 1.206 80 V CA -2.605 59.666 62.300 -0.048 0.000 1.051 80 V CB 1.951 33.738 31.823 -0.059 0.000 1.183 80 V HN 0.685 nan 8.190 nan 0.000 0.466 81 P HA 0.545 nan 4.420 nan 0.000 0.287 81 P C 0.611 177.871 177.300 -0.066 0.000 1.281 81 P CA 1.154 64.206 63.100 -0.079 0.000 0.781 81 P CB 0.849 32.491 31.700 -0.096 0.000 0.903 82 G N 1.690 110.459 108.800 -0.052 0.000 2.268 82 G HA2 -0.284 3.676 3.960 0.000 0.000 0.240 82 G HA3 -0.284 3.676 3.960 0.000 0.000 0.240 82 G C 0.584 175.463 174.900 -0.035 0.000 1.010 82 G CA -0.081 44.992 45.100 -0.045 0.000 0.618 82 G HN 0.646 nan 8.290 nan 0.000 0.516 83 c N 1.660 120.240 118.600 -0.033 0.000 2.801 83 c HA 0.527 5.097 4.570 0.000 0.000 0.376 83 c C 1.686 175.769 174.090 -0.013 0.000 1.323 83 c CA 0.601 56.916 56.329 -0.022 0.000 2.170 83 c CB 0.433 42.933 42.510 -0.018 0.000 2.650 83 c HN 1.337 nan 8.230 nan 0.000 0.736 84 A N 2.167 124.982 122.820 -0.008 0.000 2.666 84 A HA 0.413 4.733 4.320 0.000 0.000 0.312 84 A C 0.178 177.762 177.584 0.001 0.000 1.471 84 A CA -0.175 51.858 52.037 -0.007 0.000 1.134 84 A CB -0.249 18.745 19.000 -0.010 0.000 1.129 84 A HN 0.909 nan 8.150 nan 0.000 0.539 142 M N 1.944 121.413 119.600 -0.218 0.000 2.018 142 M HA 0.642 5.122 4.480 0.000 0.000 0.311 142 M C -1.078 175.099 176.300 -0.206 0.000 0.928 142 M CA -0.621 54.511 55.300 -0.280 0.000 0.911 142 M CB 1.446 33.961 32.600 -0.142 0.000 1.447 142 M HN 0.308 nan 8.290 nan 0.000 0.407 143 H N -0.428 118.637 119.070 -0.008 0.000 2.812 143 H HA 0.610 5.166 4.556 0.000 0.000 0.355 143 H C -0.815 174.529 175.328 0.027 0.000 1.207 143 H CA -1.104 54.951 56.048 0.012 0.000 1.217 143 H CB 0.584 30.359 29.762 0.021 0.000 1.874 143 H HN 0.647 nan 8.280 nan 0.000 0.581 144 Q N 0.239 120.177 119.800 0.229 0.000 2.631 144 Q HA 0.072 4.412 4.340 0.000 0.000 0.210 144 Q C -0.224 175.900 176.000 0.207 0.000 1.094 144 Q CA -0.519 55.375 55.803 0.151 0.000 1.055 144 Q CB 0.625 29.424 28.738 0.102 0.000 1.261 144 Q HN 0.710 nan 8.270 nan 0.000 0.615 145 K N -0.617 119.851 120.400 0.113 0.000 2.298 145 K HA 0.288 4.609 4.320 0.000 0.000 0.280 145 K C -0.749 175.883 176.600 0.054 0.000 1.032 145 K CA -0.386 55.962 56.287 0.101 0.000 0.958 145 K CB 0.688 33.219 32.500 0.052 0.000 0.978 145 K HN 0.190 nan 8.250 nan 0.000 0.472 146 V N 2.476 122.435 119.914 0.075 0.000 3.134 146 V HA 0.353 4.473 4.120 0.000 0.000 0.313 146 V C -0.103 175.972 176.094 -0.033 0.000 1.069 146 V CA -0.626 61.663 62.300 -0.019 0.000 1.048 146 V CB 1.387 33.249 31.823 0.065 0.000 1.119 146 V HN 0.951 nan 8.190 nan 0.000 0.461 147 E N -0.634 119.507 120.200 -0.099 0.000 2.352 147 E HA 0.371 4.721 4.350 0.000 0.000 0.280 147 E C -1.781 174.788 176.600 -0.051 0.000 0.930 147 E CA -0.793 55.589 56.400 -0.029 0.000 0.765 147 E CB 2.019 31.686 29.700 -0.055 0.000 1.219 147 E HN 0.772 nan 8.360 nan 0.000 0.434 148 H N 1.869 120.950 119.070 0.019 0.000 2.668 148 H HA 0.307 4.863 4.556 0.000 0.000 0.303 148 H C -0.152 175.186 175.328 0.017 0.000 1.074 148 H CA -0.149 55.921 56.048 0.036 0.000 1.406 148 H CB 0.255 30.040 29.762 0.039 0.000 1.442 148 H HN 0.274 nan 8.280 nan 0.000 0.482 149 I N 1.636 122.265 120.570 0.099 0.000 2.493 149 I HA 0.645 4.815 4.170 0.000 0.000 0.298 149 I C -0.371 175.765 176.117 0.031 0.000 0.998 149 I CA -1.068 60.263 61.300 0.052 0.000 1.137 149 I CB 1.699 39.730 38.000 0.051 0.000 1.310 149 I HN 0.443 nan 8.210 nan 0.000 0.445 150 R N 2.309 122.798 120.500 -0.019 0.000 2.855 150 R HA 0.497 4.838 4.340 0.000 0.000 0.266 150 R C -0.787 175.438 176.300 -0.126 0.000 1.034 150 R CA -0.808 55.265 56.100 -0.044 0.000 0.944 150 R CB 0.464 30.755 30.300 -0.015 0.000 1.219 150 R HN 0.606 nan 8.270 nan 0.000 0.474 151 T N 0.845 115.326 114.554 -0.123 0.000 2.905 151 T HA 0.247 4.598 4.350 0.000 0.000 0.299 151 T C 1.242 175.800 174.700 -0.237 0.000 1.024 151 T CA 1.968 63.955 62.100 -0.188 0.000 1.151 151 T CB 0.134 68.951 68.868 -0.086 0.000 0.987 151 T HN 0.851 nan 8.240 nan 0.000 0.535 152 G N 3.351 111.848 108.800 -0.504 0.000 2.232 152 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 152 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 152 G C -0.180 174.467 174.900 -0.422 0.000 0.996 152 G CA -0.368 44.502 45.100 -0.384 0.000 0.626 152 G HN 0.675 nan 8.290 nan 0.000 0.509 153 D N 2.237 122.386 120.400 -0.418 0.000 2.417 153 D HA 0.491 5.131 4.640 0.000 0.000 0.250 153 D C 0.670 176.826 176.300 -0.240 0.000 1.166 153 D CA 0.815 54.673 54.000 -0.236 0.000 0.881 153 D CB 1.064 41.772 40.800 -0.152 0.000 1.164 153 D HN 0.228 nan 8.370 nan 0.000 0.467 154 T N 2.310 116.852 114.554 -0.020 0.000 2.907 154 T HA 0.641 4.991 4.350 0.000 0.000 0.284 154 T C 0.499 175.244 174.700 0.075 0.000 1.004 154 T CA -0.646 61.522 62.100 0.114 0.000 1.063 154 T CB 0.868 69.851 68.868 0.192 0.000 0.992 154 T HN 0.169 nan 8.240 nan 0.000 0.483 155 I N 1.649 122.275 120.570 0.094 0.000 2.478 155 I HA 0.567 4.737 4.170 0.000 0.000 0.287 155 I C -0.157 175.998 176.117 0.063 0.000 1.042 155 I CA -1.182 60.163 61.300 0.074 0.000 1.067 155 I CB 1.698 39.757 38.000 0.099 0.000 1.233 155 I HN 0.684 nan 8.210 nan 0.000 0.431 156 A N 4.341 127.195 122.820 0.058 0.000 2.290 156 A HA 0.850 5.170 4.320 0.000 0.000 0.310 156 A C -0.230 177.393 177.584 0.065 0.000 1.202 156 A CA -0.320 51.744 52.037 0.045 0.000 0.837 156 A CB 0.692 19.724 19.000 0.054 0.000 1.139 156 A HN 0.655 nan 8.150 nan 0.000 0.509 157 T N 2.145 116.727 114.554 0.047 0.000 2.848 157 T HA 0.443 4.793 4.350 0.000 0.000 0.285 157 T C -0.487 174.266 174.700 0.088 0.000 0.995 157 T CA -0.284 61.873 62.100 0.095 0.000 0.970 157 T CB 0.714 69.647 68.868 0.107 0.000 0.976 157 T HN 0.706 nan 8.240 nan 0.000 0.441 158 H N 2.628 121.722 119.070 0.039 0.000 2.679 158 H HA 0.319 4.875 4.556 0.000 0.000 0.369 158 H C -2.128 173.233 175.328 0.056 0.000 1.178 158 H CA -0.896 55.172 56.048 0.033 0.000 1.419 158 H CB 0.343 30.112 29.762 0.011 0.000 1.458 158 H HN 0.330 nan 8.280 nan 0.000 0.605 159 P HA 0.065 nan 4.420 nan 0.000 0.269 159 P C 0.631 178.027 177.300 0.160 0.000 1.215 159 P CA 0.894 64.089 63.100 0.157 0.000 0.780 159 P CB 0.594 32.354 31.700 0.099 0.000 0.898 160 G N 0.189 109.120 108.800 0.219 0.000 2.179 160 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 160 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 160 G C -0.051 174.799 174.900 -0.084 0.000 0.977 160 G CA -0.024 45.102 45.100 0.044 0.000 0.641 160 G HN 0.530 nan 8.290 nan 0.000 0.533 161 V N 1.359 121.336 119.914 0.106 0.000 2.432 161 V HA 0.702 4.822 4.120 0.000 0.000 0.275 161 V C 0.969 177.177 176.094 0.190 0.000 1.043 161 V CA -0.291 62.059 62.300 0.084 0.000 0.925 161 V CB 1.213 33.100 31.823 0.106 0.000 0.985 161 V HN 1.020 nan 8.190 nan 0.000 0.466 162 A N 5.193 128.095 122.820 0.137 0.000 2.371 162 A HA 0.647 4.967 4.320 0.000 0.000 0.257 162 A C -0.096 177.582 177.584 0.156 0.000 1.089 162 A CA -0.186 51.986 52.037 0.226 0.000 0.794 162 A CB 0.497 19.619 19.000 0.203 0.000 1.029 162 A HN 0.856 nan 8.150 nan 0.000 0.488 163 Q N 0.820 120.729 119.800 0.181 0.000 2.353 163 Q HA 0.438 4.778 4.340 0.000 0.000 0.275 163 Q C -1.552 174.487 176.000 0.066 0.000 1.029 163 Q CA -0.564 55.213 55.803 -0.043 0.000 0.848 163 Q CB 2.317 30.971 28.738 -0.140 0.000 1.390 163 Q HN 0.912 nan 8.270 nan 0.000 0.401 164 W N 1.679 122.842 121.300 -0.229 0.000 2.882 164 W HA 0.766 5.427 4.660 0.000 0.000 0.345 164 W C -1.780 174.469 176.519 -0.450 0.000 1.125 164 W CA -0.934 56.355 57.345 -0.093 0.000 1.167 164 W CB 0.535 30.005 29.460 0.018 0.000 1.431 164 W HN 0.502 nan 8.180 nan 0.000 0.543 165 F N 1.449 121.659 119.950 0.432 0.000 2.563 165 F HA 0.494 5.021 4.527 0.000 0.000 0.316 165 F C -1.117 174.942 175.800 0.431 0.000 1.076 165 F CA -1.276 56.873 58.000 0.249 0.000 0.921 165 F CB 2.146 41.169 39.000 0.038 0.000 1.209 165 F HN 0.301 nan 8.300 nan 0.000 0.462 166 Y N 2.271 122.819 120.300 0.414 0.000 2.406 166 Y HA 0.349 4.899 4.550 0.000 0.000 0.340 166 Y C -1.082 174.900 175.900 0.136 0.000 0.975 166 Y CA -1.181 57.052 58.100 0.222 0.000 1.056 166 Y CB 1.506 40.099 38.460 0.221 0.000 1.210 166 Y HN 0.694 nan 8.280 nan 0.000 0.448 167 N N 4.095 122.409 118.700 -0.643 0.000 2.422 167 N HA 0.122 4.862 4.740 0.000 0.000 0.266 167 N C -0.484 174.451 175.510 -0.958 0.000 1.007 167 N CA -0.363 52.352 53.050 -0.558 0.000 0.941 167 N CB 1.030 39.343 38.487 -0.291 0.000 1.115 167 N HN 0.850 nan 8.380 nan 0.000 0.492 168 D N 2.847 122.964 120.400 -0.472 0.000 2.259 168 D HA 0.070 4.710 4.640 0.000 0.000 0.216 168 D C 1.386 177.635 176.300 -0.085 0.000 0.961 168 D CA 0.088 53.974 54.000 -0.190 0.000 0.878 168 D CB -0.380 40.489 40.800 0.116 0.000 1.009 168 D HN 0.473 nan 8.370 nan 0.000 0.490 169 G N -0.329 108.432 108.800 -0.066 0.000 2.485 169 G HA2 0.079 4.040 3.960 0.000 0.000 0.260 169 G HA3 0.079 4.040 3.960 0.000 0.000 0.260 169 G C 0.654 175.531 174.900 -0.038 0.000 1.459 169 G CA -0.298 44.786 45.100 -0.026 0.000 1.060 169 G HN 0.140 nan 8.290 nan 0.000 0.546 170 N N -1.060 117.629 118.700 -0.019 0.000 2.516 170 N HA 0.006 4.746 4.740 0.000 0.000 0.197 170 N C 0.354 175.855 175.510 -0.015 0.000 1.064 170 N CA -0.114 52.926 53.050 -0.017 0.000 0.866 170 N CB 0.332 38.817 38.487 -0.004 0.000 1.255 170 N HN 0.392 nan 8.380 nan 0.000 0.447 171 Q N 2.468 122.263 119.800 -0.008 0.000 2.308 171 Q HA 0.045 4.385 4.340 0.000 0.000 0.313 171 Q C -2.284 173.706 176.000 -0.016 0.000 1.075 171 Q CA -0.452 55.349 55.803 -0.005 0.000 0.995 171 Q CB -0.118 28.620 28.738 -0.000 0.000 1.107 171 Q HN 0.149 nan 8.270 nan 0.000 0.380 172 P HA -0.041 nan 4.420 nan 0.000 0.268 172 P C -0.555 176.735 177.300 -0.016 0.000 1.204 172 P CA -0.257 62.836 63.100 -0.011 0.000 0.768 172 P CB 0.358 32.062 31.700 0.008 0.000 0.842 173 L N 5.857 127.061 121.223 -0.031 0.000 2.283 173 L HA 0.232 4.573 4.340 0.000 0.000 0.287 173 L C -0.890 175.959 176.870 -0.036 0.000 1.073 173 L CA -0.101 54.713 54.840 -0.042 0.000 0.822 173 L CB 0.203 42.226 42.059 -0.059 0.000 1.186 173 L HN 0.041 nan 8.230 nan 0.000 0.436 174 V N 7.139 127.033 119.914 -0.033 0.000 2.370 174 V HA 0.457 4.577 4.120 0.000 0.000 0.279 174 V C 0.270 176.309 176.094 -0.092 0.000 1.029 174 V CA -0.436 61.850 62.300 -0.022 0.000 0.870 174 V CB 1.071 32.917 31.823 0.040 0.000 0.984 174 V HN 0.577 nan 8.190 nan 0.000 0.451 175 I N 4.925 125.404 120.570 -0.151 0.000 2.465 175 I HA 0.528 4.698 4.170 0.000 0.000 0.291 175 I C -0.695 175.200 176.117 -0.370 0.000 1.014 175 I CA -0.840 60.294 61.300 -0.276 0.000 1.093 175 I CB 2.213 39.936 38.000 -0.462 0.000 1.267 175 I HN 0.288 nan 8.210 nan 0.000 0.431 176 V N 5.199 124.904 119.914 -0.349 0.000 2.487 176 V HA 0.522 4.642 4.120 0.000 0.000 0.298 176 V C -0.446 175.287 176.094 -0.602 0.000 1.028 176 V CA -0.056 61.917 62.300 -0.544 0.000 0.860 176 V CB 2.170 33.693 31.823 -0.500 0.000 0.991 176 V HN 0.844 nan 8.190 nan 0.000 0.427 177 S N 3.771 118.836 115.700 -1.060 0.000 2.541 177 S HA 0.549 5.019 4.470 0.000 0.000 0.280 177 S C -0.863 173.014 174.600 -1.204 0.000 1.112 177 S CA -0.529 57.087 58.200 -0.973 0.000 0.925 177 S CB 2.025 64.760 63.200 -0.775 0.000 1.067 177 S HN 0.600 nan 8.310 nan 0.000 0.479 178 V N 4.502 123.812 119.914 -1.007 0.000 2.350 178 V HA 0.501 4.621 4.120 0.000 0.000 0.276 178 V C -1.120 174.655 176.094 -0.531 0.000 1.028 178 V CA -0.715 61.212 62.300 -0.622 0.000 0.860 178 V CB 0.365 31.865 31.823 -0.538 0.000 0.990 178 V HN 0.761 nan 8.190 nan 0.000 0.453 179 L N 6.306 127.278 121.223 -0.419 0.000 2.265 179 L HA 0.467 4.807 4.340 0.000 0.000 0.288 179 L C 0.127 176.868 176.870 -0.216 0.000 1.058 179 L CA -0.209 54.415 54.840 -0.360 0.000 0.809 179 L CB 0.928 42.758 42.059 -0.382 0.000 1.179 179 L HN 0.542 nan 8.230 nan 0.000 0.429 180 D N 3.201 123.492 120.400 -0.181 0.000 2.393 180 D HA 0.152 4.792 4.640 0.000 0.000 0.232 180 D C 0.525 176.784 176.300 -0.068 0.000 1.192 180 D CA -0.263 53.671 54.000 -0.110 0.000 0.882 180 D CB 1.225 41.960 40.800 -0.108 0.000 1.038 180 D HN 0.250 nan 8.370 nan 0.000 0.499 181 L N 3.590 124.790 121.223 -0.039 0.000 2.209 181 L HA 0.171 4.511 4.340 0.000 0.000 0.207 181 L C 2.257 179.135 176.870 0.012 0.000 1.094 181 L CA 0.954 55.791 54.840 -0.006 0.000 0.790 181 L CB -0.967 41.104 42.059 0.020 0.000 0.932 181 L HN 0.524 nan 8.230 nan 0.000 0.447 182 A N -1.759 121.068 122.820 0.013 0.000 2.021 182 A HA 0.005 4.325 4.320 0.000 0.000 0.216 182 A C 1.557 179.164 177.584 0.037 0.000 1.163 182 A CA 0.350 52.405 52.037 0.029 0.000 0.676 182 A CB -0.411 18.609 19.000 0.034 0.000 0.818 182 A HN 0.276 nan 8.150 nan 0.000 0.453 183 S N -0.282 115.427 115.700 0.014 0.000 2.553 183 S HA -0.043 4.427 4.470 0.000 0.000 0.293 183 S C 1.308 175.921 174.600 0.021 0.000 1.296 183 S CA 0.622 58.827 58.200 0.008 0.000 1.046 183 S CB 0.131 63.289 63.200 -0.070 0.000 0.810 183 S HN 0.777 nan 8.310 nan 0.000 0.505 184 H N 2.226 121.312 119.070 0.027 0.000 2.456 184 H HA -0.019 4.537 4.556 0.000 0.000 0.296 184 H C 1.700 177.050 175.328 0.038 0.000 1.079 184 H CA 1.611 57.679 56.048 0.034 0.000 1.322 184 H CB -0.192 29.592 29.762 0.037 0.000 1.388 184 H HN 0.712 nan 8.280 nan 0.000 0.538 185 Q N 0.415 119.914 119.800 -0.502 0.000 2.364 185 Q HA -0.118 4.222 4.340 0.000 0.000 0.209 185 Q C 0.390 176.333 176.000 -0.096 0.000 0.977 185 Q CA 0.726 56.331 55.803 -0.330 0.000 0.885 185 Q CB -0.095 28.455 28.738 -0.313 0.000 0.941 185 Q HN 0.425 nan 8.270 nan 0.000 0.464 186 N N 1.513 120.184 118.700 -0.049 0.000 2.482 186 N HA -0.023 4.717 4.740 0.000 0.000 0.242 186 N C -0.414 175.122 175.510 0.044 0.000 1.100 186 N CA 0.183 53.244 53.050 0.019 0.000 0.946 186 N CB 0.567 39.068 38.487 0.023 0.000 1.227 186 N HN 0.076 nan 8.380 nan 0.000 0.508 187 Q N 2.841 122.676 119.800 0.058 0.000 2.242 187 Q HA 0.117 4.457 4.340 0.000 0.000 0.246 187 Q C -0.023 176.021 176.000 0.073 0.000 0.883 187 Q CA -0.147 55.695 55.803 0.064 0.000 0.984 187 Q CB 0.572 29.346 28.738 0.061 0.000 1.096 187 Q HN 0.512 nan 8.270 nan 0.000 0.452 188 L N -0.756 120.515 121.223 0.081 0.000 2.862 188 L HA 0.374 4.714 4.340 0.000 0.000 0.169 188 L C -0.181 176.729 176.870 0.067 0.000 1.164 188 L CA 1.063 55.955 54.840 0.086 0.000 0.858 188 L CB 0.701 42.834 42.059 0.124 0.000 1.329 188 L HN 0.017 nan 8.230 nan 0.000 0.514 189 D N -2.810 117.630 120.400 0.066 0.000 2.694 189 D HA 0.309 4.949 4.640 0.000 0.000 0.260 189 D C -0.956 175.384 176.300 0.066 0.000 1.250 189 D CA -0.469 53.567 54.000 0.060 0.000 0.763 189 D CB 1.447 42.286 40.800 0.065 0.000 1.311 189 D HN -0.214 nan 8.370 nan 0.000 0.420 190 R N 1.283 121.830 120.500 0.079 0.000 3.534 190 R HA 0.462 4.802 4.340 0.000 0.000 0.312 190 R C -0.849 175.576 176.300 0.208 0.000 1.419 190 R CA -0.137 56.030 56.100 0.111 0.000 1.262 190 R CB -0.662 29.686 30.300 0.079 0.000 1.437 190 R HN 0.275 nan 8.270 nan 0.000 0.627 191 N N -0.227 118.547 118.700 0.125 0.000 2.321 191 N HA 0.395 5.135 4.740 0.000 0.000 0.290 191 N C -2.943 172.536 175.510 -0.052 0.000 1.212 191 N CA -1.892 51.168 53.050 0.016 0.000 0.767 191 N CB 2.232 40.800 38.487 0.134 0.000 1.494 191 N HN -0.087 nan 8.380 nan 0.000 0.479 192 P HA 0.215 nan 4.420 nan 0.000 0.276 192 P C -0.828 176.627 177.300 0.258 0.000 1.253 192 P CA 0.095 63.203 63.100 0.013 0.000 0.766 192 P CB 0.418 32.035 31.700 -0.138 0.000 0.845 193 R N 5.006 125.638 120.500 0.221 0.000 2.363 193 R HA 0.320 4.660 4.340 0.000 0.000 0.297 193 R C -2.409 173.851 176.300 -0.066 0.000 1.208 193 R CA -1.778 54.380 56.100 0.097 0.000 1.121 193 R CB 1.384 31.679 30.300 -0.008 0.000 1.124 193 R HN 0.408 nan 8.270 nan 0.000 0.561 194 P HA 0.121 nan 4.420 nan 0.000 0.275 194 P C -0.823 175.855 177.300 -1.036 0.000 1.228 194 P CA -0.111 62.485 63.100 -0.841 0.000 0.786 194 P CB 0.694 31.913 31.700 -0.802 0.000 0.927 195 F N 1.728 121.004 119.950 -1.123 0.000 2.403 195 F HA 0.307 4.834 4.527 0.000 0.000 0.355 195 F C 0.174 175.502 175.800 -0.787 0.000 1.119 195 F CA -0.641 56.770 58.000 -0.982 0.000 1.007 195 F CB 0.908 38.993 39.000 -1.524 0.000 1.194 195 F HN 0.194 nan 8.300 nan 0.000 0.443 196 Y N 3.991 124.204 120.300 -0.145 0.000 2.336 196 Y HA 0.192 4.742 4.550 0.000 0.000 0.335 196 Y C 0.774 176.684 175.900 0.018 0.000 1.046 196 Y CA -0.767 57.284 58.100 -0.082 0.000 1.198 196 Y CB 0.696 39.102 38.460 -0.090 0.000 1.182 196 Y HN 0.487 nan 8.280 nan 0.000 0.502 197 L N 2.297 123.651 121.223 0.218 0.000 2.240 197 L HA 0.037 4.377 4.340 0.000 0.000 0.211 197 L C 1.745 178.685 176.870 0.116 0.000 1.106 197 L CA 1.591 56.547 54.840 0.193 0.000 0.793 197 L CB -0.850 41.331 42.059 0.203 0.000 0.927 197 L HN 0.853 nan 8.230 nan 0.000 0.446 198 A N -1.764 121.094 122.820 0.063 0.000 1.921 198 A HA 0.495 4.815 4.320 0.000 0.000 0.202 198 A C 1.381 178.932 177.584 -0.054 0.000 1.721 198 A CA 0.437 52.469 52.037 -0.009 0.000 1.025 198 A CB -0.980 17.988 19.000 -0.052 0.000 1.060 198 A HN 0.245 nan 8.150 nan 0.000 0.535 199 G N 0.628 109.344 108.800 -0.139 0.000 2.491 199 G HA2 0.348 4.308 3.960 0.000 0.000 0.238 199 G HA3 0.348 4.308 3.960 0.000 0.000 0.238 199 G C -0.356 174.436 174.900 -0.179 0.000 1.277 199 G CA 0.125 45.082 45.100 -0.237 0.000 0.851 199 G HN 0.428 nan 8.290 nan 0.000 0.573 200 N N -0.194 118.418 118.700 -0.146 0.000 2.443 200 N HA 0.287 5.027 4.740 0.000 0.000 0.295 200 N C -0.496 174.949 175.510 -0.109 0.000 1.076 200 N CA -0.699 52.299 53.050 -0.086 0.000 0.919 200 N CB 1.161 39.619 38.487 -0.048 0.000 1.176 200 N HN 0.392 nan 8.380 nan 0.000 0.487 201 N N 3.666 122.339 118.700 -0.045 0.000 2.904 201 N HA 0.410 5.150 4.740 0.000 0.000 0.257 201 N C -2.329 173.198 175.510 0.028 0.000 1.363 201 N CA -2.184 50.859 53.050 -0.011 0.000 0.856 201 N CB 1.094 39.624 38.487 0.072 0.000 1.166 201 N HN 0.411 nan 8.380 nan 0.000 0.499 202 P HA -0.128 nan 4.420 nan 0.000 0.222 202 P C 0.761 178.076 177.300 0.025 0.000 1.142 202 P CA 1.236 64.342 63.100 0.012 0.000 0.788 202 P CB 0.351 32.052 31.700 0.002 0.000 0.767 203 Q N -1.151 118.677 119.800 0.046 0.000 2.311 203 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 203 Q C 1.202 177.234 176.000 0.053 0.000 0.954 203 Q CA 0.624 56.463 55.803 0.060 0.000 0.885 203 Q CB -0.287 28.509 28.738 0.096 0.000 0.963 203 Q HN 0.213 nan 8.270 nan 0.000 0.471 204 G N 1.248 110.086 108.800 0.064 0.000 2.741 204 G HA2 -0.310 3.650 3.960 0.000 0.000 0.222 204 G HA3 -0.310 3.650 3.960 0.000 0.000 0.222 204 G C -0.738 174.137 174.900 -0.042 0.000 1.364 204 G CA -0.598 44.508 45.100 0.009 0.000 0.866 204 G HN 0.311 nan 8.290 nan 0.000 0.555 205 Q N 0.593 120.187 119.800 -0.344 0.000 3.184 205 Q HA 0.311 4.651 4.340 0.000 0.000 0.288 205 Q C 1.957 177.425 176.000 -0.886 0.000 1.412 205 Q CA 0.230 55.370 55.803 -1.104 0.000 0.991 205 Q CB 0.449 28.523 28.738 -1.107 0.000 1.688 205 Q HN 1.198 nan 8.270 nan 0.000 0.554 206 V N -1.945 117.736 119.914 -0.388 0.000 2.759 206 V HA -0.167 3.953 4.120 0.000 0.000 0.256 206 V C 1.483 177.248 176.094 -0.548 0.000 1.080 206 V CA 1.038 63.166 62.300 -0.286 0.000 1.101 206 V CB -0.840 30.948 31.823 -0.057 0.000 0.698 206 V HN 0.831 nan 8.190 nan 0.000 0.477 207 W N 0.720 121.724 121.300 -0.494 0.000 2.825 207 W HA 0.417 5.077 4.660 0.000 0.000 0.243 207 W C 0.540 177.030 176.519 -0.048 0.000 1.293 207 W CA -0.431 56.674 57.345 -0.400 0.000 1.403 207 W CB -0.594 28.790 29.460 -0.127 0.000 1.134 207 W HN 0.173 nan 8.180 nan 0.000 0.666 208 I N 3.420 123.633 120.570 -0.595 0.000 2.390 208 I HA 0.113 4.284 4.170 0.000 0.000 0.283 208 I C 0.549 176.577 176.117 -0.148 0.000 1.016 208 I CA -1.022 60.107 61.300 -0.284 0.000 1.151 208 I CB 0.675 38.376 38.000 -0.498 0.000 1.293 208 I HN 0.078 nan 8.210 nan 0.000 0.458 209 E N 5.330 125.566 120.200 0.060 0.000 2.422 209 E HA 0.214 4.564 4.350 0.000 0.000 0.260 209 E C 0.961 177.529 176.600 -0.054 0.000 1.108 209 E CA 0.296 56.696 56.400 -0.001 0.000 0.943 209 E CB 0.619 30.319 29.700 -0.000 0.000 0.961 209 E HN 0.859 nan 8.360 nan 0.000 0.443 210 G N 1.910 110.675 108.800 -0.058 0.000 2.157 210 G HA2 -0.277 3.684 3.960 0.000 0.000 0.248 210 G HA3 -0.277 3.684 3.960 0.000 0.000 0.248 210 G C 1.000 175.851 174.900 -0.082 0.000 0.979 210 G CA 0.304 45.367 45.100 -0.062 0.000 0.650 210 G HN 0.473 nan 8.290 nan 0.000 0.529 211 R N 0.346 120.780 120.500 -0.110 0.000 2.090 211 R HA 0.069 4.409 4.340 0.000 0.000 0.228 211 R C 1.371 177.616 176.300 -0.091 0.000 1.110 211 R CA 1.213 57.233 56.100 -0.133 0.000 0.973 211 R CB -0.519 29.657 30.300 -0.205 0.000 0.869 211 R HN 0.742 nan 8.270 nan 0.000 0.440 212 E N 0.377 120.535 120.200 -0.069 0.000 2.694 212 E HA -0.243 4.107 4.350 0.000 0.000 0.272 212 E C -0.826 175.749 176.600 -0.042 0.000 1.040 212 E CA 0.584 56.956 56.400 -0.046 0.000 0.809 212 E CB -1.134 28.542 29.700 -0.040 0.000 1.389 212 E HN 0.437 nan 8.360 nan 0.000 0.413 213 Q N -2.247 117.525 119.800 -0.048 0.000 2.493 213 Q HA -0.243 4.097 4.340 0.000 0.000 0.278 213 Q C -0.312 175.670 176.000 -0.030 0.000 1.216 213 Q CA 1.530 57.314 55.803 -0.032 0.000 0.875 213 Q CB -1.382 27.347 28.738 -0.016 0.000 1.262 213 Q HN 0.675 nan 8.270 nan 0.000 0.468 214 Q N -0.943 118.831 119.800 -0.044 0.000 2.301 214 Q HA 0.777 5.117 4.340 0.000 0.000 0.267 214 Q C -2.632 173.348 176.000 -0.033 0.000 1.035 214 Q CA -2.396 53.386 55.803 -0.035 0.000 0.856 214 Q CB 1.268 29.983 28.738 -0.037 0.000 1.337 214 Q HN -0.155 nan 8.270 nan 0.000 0.450 215 P HA -0.058 nan 4.420 nan 0.000 0.272 215 P C -1.262 176.035 177.300 -0.004 0.000 1.230 215 P CA -0.312 62.786 63.100 -0.004 0.000 0.788 215 P CB 0.438 32.138 31.700 -0.000 0.000 0.949 216 Q N 1.669 121.484 119.800 0.025 0.000 2.413 216 Q HA 0.170 4.511 4.340 0.000 0.000 0.258 216 Q C -0.431 175.611 176.000 0.069 0.000 1.037 216 Q CA -0.822 55.010 55.803 0.048 0.000 0.764 216 Q CB 0.520 29.326 28.738 0.113 0.000 1.217 216 Q HN 0.241 nan 8.270 nan 0.000 0.490 217 K N 1.749 122.176 120.400 0.045 0.000 2.117 217 K HA 0.226 4.546 4.320 0.000 0.000 0.240 217 K C 0.144 176.798 176.600 0.089 0.000 1.031 217 K CA -0.669 55.648 56.287 0.050 0.000 0.909 217 K CB 0.169 32.690 32.500 0.034 0.000 1.097 217 K HN 0.612 nan 8.250 nan 0.000 0.492 218 N N -0.409 118.345 118.700 0.091 0.000 2.399 218 N HA -0.029 4.711 4.740 0.000 0.000 0.250 218 N C 1.037 176.635 175.510 0.147 0.000 1.272 218 N CA -0.468 52.662 53.050 0.134 0.000 0.928 218 N CB 0.224 38.777 38.487 0.111 0.000 1.158 218 N HN 0.382 nan 8.380 nan 0.000 0.463 219 I N -0.060 120.626 120.570 0.192 0.000 2.185 219 I HA -0.232 3.938 4.170 0.000 0.000 0.246 219 I C 1.827 178.141 176.117 0.328 0.000 1.088 219 I CA 1.077 62.529 61.300 0.253 0.000 1.347 219 I CB -1.272 36.927 38.000 0.332 0.000 1.041 219 I HN 0.479 nan 8.210 nan 0.000 0.415 220 L N 0.745 122.151 121.223 0.304 0.000 2.201 220 L HA -0.131 4.209 4.340 0.000 0.000 0.212 220 L C 2.232 179.291 176.870 0.315 0.000 1.105 220 L CA 1.362 56.417 54.840 0.357 0.000 0.775 220 L CB -1.552 40.635 42.059 0.214 0.000 0.913 220 L HN 0.412 nan 8.230 nan 0.000 0.440 221 N N 0.268 119.081 118.700 0.188 0.000 2.381 221 N HA -0.130 4.610 4.740 0.000 0.000 0.182 221 N C 1.764 177.331 175.510 0.094 0.000 1.025 221 N CA 1.212 54.334 53.050 0.121 0.000 0.888 221 N CB 0.138 38.669 38.487 0.072 0.000 0.965 221 N HN 0.376 nan 8.380 nan 0.000 0.438 222 G N -0.669 108.168 108.800 0.061 0.000 2.484 222 G HA2 -0.013 3.947 3.960 0.000 0.000 0.218 222 G HA3 -0.013 3.947 3.960 0.000 0.000 0.218 222 G C 0.398 175.199 174.900 -0.165 0.000 1.130 222 G CA -0.083 44.959 45.100 -0.096 0.000 0.784 222 G HN 0.176 nan 8.290 nan 0.000 0.543 223 F N 1.401 121.387 119.950 0.060 0.000 2.380 223 F HA 0.381 4.908 4.527 0.000 0.000 0.325 223 F C 1.401 177.230 175.800 0.048 0.000 1.136 223 F CA -0.659 57.375 58.000 0.055 0.000 1.171 223 F CB 0.779 39.821 39.000 0.070 0.000 1.230 223 F HN -0.107 nan 8.300 nan 0.000 0.554 224 T N -0.576 114.118 114.554 0.233 0.000 2.900 224 T HA 0.150 4.500 4.350 0.000 0.000 0.307 224 T C -2.083 172.708 174.700 0.151 0.000 1.065 224 T CA -1.396 60.790 62.100 0.144 0.000 1.105 224 T CB 1.144 70.075 68.868 0.105 0.000 0.979 224 T HN 0.294 nan 8.240 nan 0.000 0.544 225 P HA -0.053 nan 4.420 nan 0.000 0.221 225 P C 1.585 178.932 177.300 0.079 0.000 1.150 225 P CA 0.666 63.820 63.100 0.091 0.000 0.800 225 P CB 0.114 31.850 31.700 0.061 0.000 0.787 226 E N -0.015 120.225 120.200 0.067 0.000 2.047 226 E HA -0.113 4.237 4.350 0.000 0.000 0.191 226 E C 2.160 178.792 176.600 0.052 0.000 0.987 226 E CA 0.953 57.385 56.400 0.053 0.000 0.799 226 E CB -1.654 28.071 29.700 0.042 0.000 0.752 226 E HN 0.116 nan 8.360 nan 0.000 0.449 227 V N 1.125 121.076 119.914 0.063 0.000 2.407 227 V HA -0.217 3.903 4.120 0.000 0.000 0.248 227 V C 2.303 178.399 176.094 0.003 0.000 1.055 227 V CA 1.206 63.529 62.300 0.039 0.000 1.049 227 V CB -0.400 31.469 31.823 0.076 0.000 0.662 227 V HN 0.083 nan 8.190 nan 0.000 0.455 228 L N 0.706 121.960 121.223 0.052 0.000 1.990 228 L HA -0.126 4.214 4.340 0.000 0.000 0.213 228 L C 2.777 179.750 176.870 0.173 0.000 1.072 228 L CA 2.580 57.490 54.840 0.117 0.000 0.755 228 L CB -1.681 40.494 42.059 0.194 0.000 0.889 228 L HN 0.400 nan 8.230 nan 0.000 0.432 229 A N -0.550 122.340 122.820 0.116 0.000 1.873 229 A HA -0.279 4.041 4.320 0.000 0.000 0.218 229 A C 2.221 179.846 177.584 0.069 0.000 1.193 229 A CA 2.205 54.299 52.037 0.096 0.000 0.629 229 A CB -0.556 18.478 19.000 0.057 0.000 0.826 229 A HN 0.484 nan 8.150 nan 0.000 0.447 230 K N -0.306 120.110 120.400 0.027 0.000 2.439 230 K HA 0.175 4.495 4.320 0.000 0.000 0.197 230 K C 1.830 178.402 176.600 -0.046 0.000 1.041 230 K CA 0.747 57.032 56.287 -0.004 0.000 0.970 230 K CB -0.150 32.344 32.500 -0.011 0.000 0.773 230 K HN 0.461 nan 8.250 nan 0.000 0.479 231 A N 0.049 122.815 122.820 -0.090 0.000 1.956 231 A HA 0.110 4.430 4.320 0.000 0.000 0.212 231 A C 1.447 178.854 177.584 -0.294 0.000 1.188 231 A CA 0.469 52.356 52.037 -0.249 0.000 0.675 231 A CB -0.087 18.654 19.000 -0.432 0.000 0.845 231 A HN 0.168 nan 8.150 nan 0.000 0.455 232 F N -0.373 119.537 119.950 -0.066 0.000 2.714 232 F HA 0.226 4.753 4.527 0.000 0.000 0.294 232 F C 0.503 176.278 175.800 -0.042 0.000 1.120 232 F CA 0.460 58.426 58.000 -0.056 0.000 1.398 232 F CB 0.584 39.551 39.000 -0.055 0.000 1.120 232 F HN 0.007 nan 8.300 nan 0.000 0.589 233 K N 1.006 121.480 120.400 0.124 0.000 3.167 233 K HA -0.196 4.124 4.320 0.000 0.000 0.272 233 K C -0.273 176.369 176.600 0.070 0.000 1.137 233 K CA 0.791 57.118 56.287 0.067 0.000 0.800 233 K CB -2.785 29.738 32.500 0.038 0.000 1.253 233 K HN 0.538 nan 8.250 nan 0.000 0.497 234 I N -3.621 117.002 120.570 0.090 0.000 3.100 234 I HA 0.486 4.657 4.170 0.000 0.000 0.312 234 I C 0.412 176.546 176.117 0.029 0.000 1.063 234 I CA -1.003 60.323 61.300 0.044 0.000 1.031 234 I CB 1.116 39.125 38.000 0.015 0.000 1.243 234 I HN -0.198 nan 8.210 nan 0.000 0.483 235 D N 1.383 121.788 120.400 0.009 0.000 2.399 235 D HA 0.073 4.713 4.640 0.000 0.000 0.241 235 D C 1.205 177.511 176.300 0.010 0.000 1.133 235 D CA 0.028 54.032 54.000 0.007 0.000 0.890 235 D CB 2.184 42.983 40.800 -0.002 0.000 1.201 235 D HN 0.443 nan 8.370 nan 0.000 0.432 236 V N 3.800 123.723 119.914 0.014 0.000 2.546 236 V HA -0.271 3.849 4.120 0.000 0.000 0.254 236 V C 2.446 178.546 176.094 0.010 0.000 1.076 236 V CA 1.690 64.001 62.300 0.018 0.000 1.087 236 V CB -0.450 31.385 31.823 0.019 0.000 0.674 236 V HN 0.531 nan 8.190 nan 0.000 0.470 237 R N -0.008 120.493 120.500 0.001 0.000 2.119 237 R HA -0.047 4.293 4.340 0.000 0.000 0.222 237 R C 1.827 178.118 176.300 -0.016 0.000 1.088 237 R CA 1.631 57.727 56.100 -0.005 0.000 0.984 237 R CB -1.794 28.502 30.300 -0.007 0.000 0.884 237 R HN 0.507 nan 8.270 nan 0.000 0.447 238 T N 1.498 116.038 114.554 -0.023 0.000 2.904 238 T HA 0.126 4.476 4.350 0.000 0.000 0.267 238 T C 2.130 176.795 174.700 -0.058 0.000 1.059 238 T CA 1.200 63.273 62.100 -0.046 0.000 1.137 238 T CB -0.198 68.637 68.868 -0.054 0.000 0.879 238 T HN 0.382 nan 8.240 nan 0.000 0.467 239 A N 2.459 125.261 122.820 -0.030 0.000 1.859 239 A HA -0.248 4.072 4.320 0.000 0.000 0.217 239 A C 2.343 179.921 177.584 -0.010 0.000 1.198 239 A CA 1.801 53.829 52.037 -0.014 0.000 0.629 239 A CB -0.872 18.152 19.000 0.040 0.000 0.830 239 A HN 0.603 nan 8.150 nan 0.000 0.446 240 Q N -0.662 119.140 119.800 0.003 0.000 2.197 240 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 240 Q C 2.200 178.193 176.000 -0.010 0.000 0.984 240 Q CA 1.421 57.228 55.803 0.007 0.000 0.869 240 Q CB -0.336 28.406 28.738 0.007 0.000 0.906 240 Q HN 0.690 nan 8.270 nan 0.000 0.426 241 Q N 0.703 120.485 119.800 -0.029 0.000 2.096 241 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 241 Q C 2.189 178.160 176.000 -0.049 0.000 0.982 241 Q CA 1.160 56.939 55.803 -0.041 0.000 0.850 241 Q CB -0.237 28.469 28.738 -0.054 0.000 0.901 241 Q HN 0.483 nan 8.270 nan 0.000 0.422 242 L N 0.529 121.712 121.223 -0.067 0.000 2.456 242 L HA -0.140 4.200 4.340 0.000 0.000 0.224 242 L C 2.115 178.971 176.870 -0.024 0.000 1.148 242 L CA 0.675 55.468 54.840 -0.079 0.000 0.825 242 L CB -0.333 41.636 42.059 -0.151 0.000 0.937 242 L HN 0.175 nan 8.230 nan 0.000 0.450 243 Q N 0.206 120.007 119.800 0.000 0.000 2.451 243 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 243 Q C 0.153 176.162 176.000 0.015 0.000 0.947 243 Q CA -0.004 55.818 55.803 0.031 0.000 0.937 243 Q CB -0.051 28.714 28.738 0.045 0.000 1.025 243 Q HN 0.515 nan 8.270 nan 0.000 0.511 244 N N 1.841 120.537 118.700 -0.007 0.000 2.693 244 N HA -0.211 4.529 4.740 0.000 0.000 0.250 244 N C -0.979 174.524 175.510 -0.011 0.000 1.033 244 N CA -0.035 53.004 53.050 -0.018 0.000 0.747 244 N CB -0.475 37.994 38.487 -0.031 0.000 0.964 244 N HN 0.390 nan 8.380 nan 0.000 0.540 245 Q N 0.462 120.261 119.800 -0.002 0.000 2.283 245 Q HA -0.105 4.235 4.340 0.000 0.000 0.301 245 Q C 0.714 176.710 176.000 -0.007 0.000 1.063 245 Q CA 0.270 56.073 55.803 -0.000 0.000 0.952 245 Q CB 0.529 29.270 28.738 0.004 0.000 1.166 245 Q HN 0.255 nan 8.270 nan 0.000 0.381 246 Q N -0.945 118.851 119.800 -0.007 0.000 2.224 246 Q HA -0.236 4.104 4.340 0.000 0.000 0.189 246 Q C -0.240 175.751 176.000 -0.016 0.000 0.639 246 Q CA 1.573 57.370 55.803 -0.010 0.000 1.436 246 Q CB -1.796 26.937 28.738 -0.008 0.000 1.626 246 Q HN 0.894 nan 8.270 nan 0.000 0.768 247 D N 1.100 121.488 120.400 -0.021 0.000 2.520 247 D HA 0.015 4.655 4.640 0.000 0.000 0.243 247 D C 0.600 176.880 176.300 -0.033 0.000 1.160 247 D CA 0.622 54.604 54.000 -0.030 0.000 0.877 247 D CB 0.080 40.857 40.800 -0.039 0.000 1.150 247 D HN 0.302 nan 8.370 nan 0.000 0.494 248 N N 2.400 121.081 118.700 -0.031 0.000 2.353 248 N HA 0.056 4.796 4.740 0.000 0.000 0.185 248 N C 1.433 176.921 175.510 -0.037 0.000 1.098 248 N CA -0.247 52.786 53.050 -0.028 0.000 0.872 248 N CB 0.427 38.902 38.487 -0.020 0.000 0.970 248 N HN 0.296 nan 8.380 nan 0.000 0.467 249 R N 0.415 120.885 120.500 -0.050 0.000 2.120 249 R HA 0.038 4.378 4.340 0.000 0.000 0.234 249 R C 1.125 177.380 176.300 -0.076 0.000 1.123 249 R CA 0.883 56.948 56.100 -0.059 0.000 0.975 249 R CB -0.119 30.140 30.300 -0.067 0.000 0.866 249 R HN 0.214 nan 8.270 nan 0.000 0.446 250 G N -0.106 108.634 108.800 -0.100 0.000 2.545 250 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 250 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 250 G C -0.138 174.624 174.900 -0.230 0.000 1.314 250 G CA -0.000 45.016 45.100 -0.139 0.000 0.906 250 G HN 0.326 nan 8.290 nan 0.000 0.563 251 N N -0.514 118.002 118.700 -0.306 0.000 2.356 251 N HA 0.133 4.873 4.740 0.000 0.000 0.178 251 N C 0.661 175.957 175.510 -0.356 0.000 1.075 251 N CA 0.169 52.940 53.050 -0.465 0.000 0.889 251 N CB 0.113 38.122 38.487 -0.796 0.000 0.999 251 N HN 0.485 nan 8.380 nan 0.000 0.464 252 I N 3.129 123.586 120.570 -0.187 0.000 2.310 252 I HA 0.219 4.389 4.170 0.000 0.000 0.287 252 I C -0.181 175.890 176.117 -0.076 0.000 1.073 252 I CA -0.714 60.533 61.300 -0.088 0.000 1.216 252 I CB 0.377 38.379 38.000 0.003 0.000 1.415 252 I HN 0.011 nan 8.210 nan 0.000 0.480 253 I N 2.773 123.291 120.570 -0.087 0.000 2.783 253 I HA 0.563 4.733 4.170 0.000 0.000 0.312 253 I C 0.173 176.258 176.117 -0.054 0.000 0.988 253 I CA -0.658 60.597 61.300 -0.075 0.000 1.182 253 I CB 0.766 38.711 38.000 -0.092 0.000 1.368 253 I HN 0.400 nan 8.210 nan 0.000 0.511 254 R N 2.498 122.970 120.500 -0.045 0.000 2.368 254 R HA 0.657 4.997 4.340 0.000 0.000 0.302 254 R C -1.358 174.920 176.300 -0.037 0.000 1.002 254 R CA -0.723 55.358 56.100 -0.031 0.000 0.929 254 R CB 1.279 31.565 30.300 -0.022 0.000 1.073 254 R HN 0.680 nan 8.270 nan 0.000 0.464 255 V N 5.109 125.006 119.914 -0.028 0.000 2.432 255 V HA 0.119 4.239 4.120 0.000 0.000 0.271 255 V C 0.015 176.103 176.094 -0.011 0.000 1.046 255 V CA -0.561 61.708 62.300 -0.052 0.000 0.945 255 V CB 1.273 33.019 31.823 -0.128 0.000 0.992 255 V HN 0.688 nan 8.190 nan 0.000 0.471 256 Q N 3.270 123.063 119.800 -0.012 0.000 2.286 256 Q HA 0.514 4.855 4.340 0.000 0.000 0.257 256 Q C 0.866 176.875 176.000 0.015 0.000 0.941 256 Q CA 1.085 56.889 55.803 0.000 0.000 0.912 256 Q CB 1.181 29.914 28.738 -0.008 0.000 1.192 256 Q HN 1.130 nan 8.270 nan 0.000 0.410 257 G N 4.437 113.251 108.800 0.023 0.000 2.528 257 G HA2 -0.221 3.739 3.960 0.000 0.000 0.262 257 G HA3 -0.221 3.739 3.960 0.000 0.000 0.262 257 G C -2.272 172.663 174.900 0.058 0.000 1.200 257 G CA -0.115 45.004 45.100 0.033 0.000 0.951 257 G HN 0.594 nan 8.290 nan 0.000 0.566 258 P HA 0.776 nan 4.420 nan 0.000 0.328 258 P C -1.235 176.161 177.300 0.160 0.000 1.288 258 P CA -0.591 62.570 63.100 0.102 0.000 0.786 258 P CB 1.319 33.059 31.700 0.068 0.000 1.388 259 F N 0.214 120.098 119.950 -0.111 0.000 2.766 259 F HA 0.178 4.705 4.527 0.000 0.000 0.355 259 F C 0.206 175.915 175.800 -0.152 0.000 1.434 259 F CA -0.597 57.258 58.000 -0.240 0.000 1.139 259 F CB -0.124 38.540 39.000 -0.561 0.000 1.816 259 F HN 0.101 nan 8.300 nan 0.000 0.600 260 S N 0.100 115.692 115.700 -0.180 0.000 3.305 260 S HA 0.078 4.548 4.470 0.000 0.000 0.248 260 S C 1.480 175.936 174.600 -0.239 0.000 1.288 260 S CA -0.045 58.070 58.200 -0.141 0.000 1.249 260 S CB -0.359 62.796 63.200 -0.074 0.000 1.116 260 S HN 0.303 nan 8.310 nan 0.000 0.465 261 V N 0.834 120.477 119.914 -0.452 0.000 2.229 261 V HA 0.056 4.176 4.120 0.000 0.000 0.243 261 V C 1.176 177.209 176.094 -0.102 0.000 1.042 261 V CA 1.274 63.284 62.300 -0.483 0.000 1.000 261 V CB -0.214 31.132 31.823 -0.795 0.000 0.637 261 V HN 0.611 nan 8.190 nan 0.000 0.446 262 I N 0.426 120.979 120.570 -0.028 0.000 2.608 262 I HA 0.381 4.551 4.170 0.000 0.000 0.295 262 I C -0.326 175.845 176.117 0.091 0.000 1.049 262 I CA -0.831 60.518 61.300 0.081 0.000 1.063 262 I CB 1.928 39.995 38.000 0.112 0.000 1.248 262 I HN 0.319 nan 8.210 nan 0.000 0.424 263 R N 7.043 127.601 120.500 0.097 0.000 2.248 263 R HA 0.416 4.756 4.340 0.000 0.000 0.328 263 R C -2.862 173.525 176.300 0.145 0.000 1.067 263 R CA -1.571 54.588 56.100 0.098 0.000 0.924 263 R CB -0.133 30.203 30.300 0.061 0.000 1.013 263 R HN 0.182 nan 8.270 nan 0.000 0.454 264 P HA 0.239 nan 4.420 nan 0.000 0.271 264 P C -2.397 174.937 177.300 0.056 0.000 1.380 264 P CA -1.393 61.797 63.100 0.150 0.000 0.992 264 P CB 0.235 32.047 31.700 0.187 0.000 1.230 265 P HA -0.000 nan 4.420 nan 0.000 0.257 265 P C 0.682 177.982 177.300 0.001 0.000 1.189 265 P CA 0.361 63.471 63.100 0.017 0.000 0.780 265 P CB 0.265 31.971 31.700 0.011 0.000 0.772 266 L N 2.499 123.728 121.223 0.010 0.000 2.551 266 L HA -0.086 4.254 4.340 0.000 0.000 0.228 266 L C 1.945 178.815 176.870 0.000 0.000 1.153 266 L CA 0.912 55.755 54.840 0.005 0.000 0.851 266 L CB -0.609 41.458 42.059 0.013 0.000 0.959 266 L HN 0.280 nan 8.230 nan 0.000 0.451 267 R N -0.025 120.475 120.500 0.001 0.000 2.062 267 R HA 0.102 4.442 4.340 0.000 0.000 0.229 267 R C 0.730 177.027 176.300 -0.006 0.000 1.128 267 R CA 0.626 56.726 56.100 -0.001 0.000 0.960 267 R CB -0.481 29.820 30.300 0.002 0.000 0.855 267 R HN 0.223 nan 8.270 nan 0.000 0.432 281 T N 2.044 116.539 114.554 -0.099 0.000 3.219 281 T HA 0.256 4.607 4.350 0.000 0.000 0.249 281 T C 0.369 175.055 174.700 -0.024 0.000 1.099 281 T CA 0.290 62.361 62.100 -0.047 0.000 0.988 281 T CB -0.452 68.407 68.868 -0.014 0.000 0.999 281 T HN 0.323 nan 8.240 nan 0.000 0.550 282 I N -0.489 120.063 120.570 -0.030 0.000 2.557 282 I HA 0.428 4.598 4.170 0.000 0.000 0.277 282 I C 0.780 176.877 176.117 -0.032 0.000 1.106 282 I CA -0.757 60.543 61.300 0.000 0.000 1.180 282 I CB -0.254 37.785 38.000 0.065 0.000 1.392 282 I HN 0.063 nan 8.210 nan 0.000 0.506 283 c N 2.726 121.302 118.600 -0.040 0.000 2.634 283 c HA 0.165 4.736 4.570 0.000 0.000 0.268 283 c C 2.330 176.407 174.090 -0.021 0.000 1.322 283 c CA 0.694 56.994 56.329 -0.048 0.000 1.737 283 c CB -0.382 42.095 42.510 -0.054 0.000 1.976 283 c HN 0.858 nan 8.230 nan 0.000 0.547 284 S N 0.851 116.547 115.700 -0.007 0.000 2.528 284 S HA 0.342 4.812 4.470 0.000 0.000 0.219 284 S C 1.084 175.694 174.600 0.016 0.000 0.985 284 S CA 0.532 58.735 58.200 0.004 0.000 0.914 284 S CB -0.246 62.957 63.200 0.006 0.000 0.776 284 S HN 0.774 nan 8.310 nan 0.000 0.526 285 A N 2.974 125.809 122.820 0.025 0.000 2.586 285 A HA 0.133 4.453 4.320 0.000 0.000 0.231 285 A C 0.661 178.270 177.584 0.040 0.000 1.055 285 A CA -0.003 52.061 52.037 0.045 0.000 0.756 285 A CB 0.004 19.047 19.000 0.072 0.000 0.988 285 A HN 0.604 nan 8.150 nan 0.000 0.509 286 R N 1.020 121.546 120.500 0.044 0.000 2.357 286 R HA 0.428 4.768 4.340 0.000 0.000 0.296 286 R C -0.558 175.771 176.300 0.048 0.000 1.052 286 R CA -0.354 55.769 56.100 0.038 0.000 0.988 286 R CB 0.524 30.843 30.300 0.032 0.000 1.025 286 R HN 0.469 nan 8.270 nan 0.000 0.469 287 C N 1.864 121.190 119.300 0.042 0.000 3.243 287 C HA 0.268 4.728 4.460 0.000 0.000 0.286 287 C C -0.026 174.990 174.990 0.044 0.000 1.373 287 C CA -0.019 59.030 59.018 0.052 0.000 1.749 287 C CB -0.094 27.680 27.740 0.057 0.000 2.313 287 C HN 0.832 nan 8.230 nan 0.000 0.644 288 T N 0.897 115.471 114.554 0.034 0.000 2.885 288 T HA 0.566 4.917 4.350 0.000 0.000 0.285 288 T C -1.378 173.338 174.700 0.026 0.000 1.019 288 T CA -0.021 62.096 62.100 0.028 0.000 1.010 288 T CB 2.083 70.962 68.868 0.018 0.000 1.022 288 T HN 0.273 nan 8.240 nan 0.000 0.466 289 D N 0.833 121.248 120.400 0.025 0.000 2.717 289 D HA 0.216 4.856 4.640 0.000 0.000 0.223 289 D C -1.079 175.227 176.300 0.010 0.000 1.240 289 D CA -0.562 53.449 54.000 0.018 0.000 0.801 289 D CB 1.514 42.330 40.800 0.026 0.000 1.556 289 D HN 0.331 nan 8.370 nan 0.000 0.462 290 N N 3.101 121.800 118.700 -0.003 0.000 2.472 290 N HA 0.213 4.953 4.740 0.000 0.000 0.277 290 N C 0.491 176.010 175.510 0.015 0.000 1.081 290 N CA -0.152 52.891 53.050 -0.011 0.000 0.973 290 N CB 1.148 39.617 38.487 -0.029 0.000 1.105 290 N HN 0.454 nan 8.380 nan 0.000 0.470 291 L N 1.986 123.245 121.223 0.059 0.000 2.357 291 L HA 0.066 4.406 4.340 0.000 0.000 0.211 291 L C 0.909 177.841 176.870 0.103 0.000 1.075 291 L CA 0.331 55.225 54.840 0.091 0.000 0.830 291 L CB 0.037 42.200 42.059 0.174 0.000 0.996 291 L HN 0.477 nan 8.230 nan 0.000 0.467 292 D N 0.211 120.674 120.400 0.105 0.000 2.392 292 D HA -0.102 4.538 4.640 0.000 0.000 0.228 292 D C 0.310 176.582 176.300 -0.046 0.000 1.003 292 D CA 0.725 54.798 54.000 0.122 0.000 0.917 292 D CB -0.194 40.658 40.800 0.086 0.000 0.890 292 D HN 0.115 nan 8.370 nan 0.000 0.532 293 D N -0.099 120.248 120.400 -0.089 0.000 2.393 293 D HA 0.089 4.729 4.640 0.000 0.000 0.232 293 D C -1.819 174.293 176.300 -0.313 0.000 1.192 293 D CA -2.126 51.766 54.000 -0.179 0.000 0.882 293 D CB 1.478 42.215 40.800 -0.106 0.000 1.038 293 D HN -0.051 nan 8.370 nan 0.000 0.499 294 P HA -0.005 nan 4.420 nan 0.000 0.233 294 P C 1.157 178.126 177.300 -0.552 0.000 1.167 294 P CA 0.353 62.935 63.100 -0.864 0.000 0.770 294 P CB 0.376 31.257 31.700 -1.364 0.000 0.837 295 S N 0.402 115.910 115.700 -0.320 0.000 2.383 295 S HA -0.134 4.336 4.470 0.000 0.000 0.229 295 S C 1.132 175.652 174.600 -0.133 0.000 1.030 295 S CA 1.459 59.556 58.200 -0.172 0.000 1.002 295 S CB -0.856 62.278 63.200 -0.109 0.000 0.829 295 S HN 0.304 nan 8.310 nan 0.000 0.467 296 N N 1.238 119.856 118.700 -0.137 0.000 2.320 296 N HA 0.435 5.175 4.740 0.000 0.000 0.237 296 N C -0.342 175.128 175.510 -0.067 0.000 1.129 296 N CA -0.027 52.976 53.050 -0.077 0.000 0.854 296 N CB 0.164 38.620 38.487 -0.051 0.000 1.083 296 N HN 0.330 nan 8.380 nan 0.000 0.504 297 A N -0.065 122.692 122.820 -0.105 0.000 2.322 297 A HA 0.295 4.615 4.320 0.000 0.000 0.269 297 A C 0.506 178.095 177.584 0.009 0.000 1.094 297 A CA -0.379 51.632 52.037 -0.043 0.000 0.807 297 A CB 0.563 19.516 19.000 -0.078 0.000 1.047 297 A HN 0.043 nan 8.150 nan 0.000 0.487 298 D N -0.663 119.755 120.400 0.030 0.000 2.234 298 D HA 0.129 4.769 4.640 0.000 0.000 0.205 298 D C 0.390 176.726 176.300 0.061 0.000 0.962 298 D CA 1.755 55.777 54.000 0.036 0.000 0.855 298 D CB 0.313 41.128 40.800 0.025 0.000 0.951 298 D HN 0.425 nan 8.370 nan 0.000 0.500 299 V N -0.725 119.245 119.914 0.093 0.000 2.851 299 V HA 0.471 4.591 4.120 0.000 0.000 0.307 299 V C -2.226 174.017 176.094 0.249 0.000 1.129 299 V CA -0.912 61.469 62.300 0.135 0.000 0.932 299 V CB 2.175 34.060 31.823 0.103 0.000 1.024 299 V HN -0.012 nan 8.190 nan 0.000 0.426 300 Y N 6.254 126.593 120.300 0.065 0.000 2.592 300 Y HA 0.587 5.137 4.550 0.000 0.000 0.354 300 Y C -0.323 175.612 175.900 0.058 0.000 1.063 300 Y CA -1.461 56.683 58.100 0.074 0.000 1.205 300 Y CB 0.958 39.434 38.460 0.026 0.000 1.106 300 Y HN 0.634 nan 8.280 nan 0.000 0.649 301 K N 5.591 126.055 120.400 0.106 0.000 2.244 301 K HA 0.307 4.627 4.320 0.000 0.000 0.263 301 K C -2.141 174.423 176.600 -0.060 0.000 1.103 301 K CA -1.974 54.300 56.287 -0.023 0.000 0.966 301 K CB 1.192 33.705 32.500 0.022 0.000 1.429 301 K HN 0.312 nan 8.250 nan 0.000 0.434 302 P HA -0.231 nan 4.420 nan 0.000 0.218 302 P C 1.226 178.511 177.300 -0.026 0.000 1.148 302 P CA 1.301 64.270 63.100 -0.218 0.000 0.822 302 P CB 0.285 31.762 31.700 -0.371 0.000 0.784 303 Q N -1.546 118.240 119.800 -0.023 0.000 2.124 303 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 303 Q C 1.551 177.554 176.000 0.005 0.000 0.977 303 Q CA 1.121 56.938 55.803 0.022 0.000 0.850 303 Q CB -0.897 27.877 28.738 0.059 0.000 0.901 303 Q HN 0.191 nan 8.270 nan 0.000 0.429 304 L N -0.435 120.775 121.223 -0.022 0.000 2.185 304 L HA 0.364 4.704 4.340 0.000 0.000 0.198 304 L C 1.113 178.008 176.870 0.043 0.000 1.079 304 L CA 1.955 56.760 54.840 -0.057 0.000 0.780 304 L CB -0.204 41.793 42.059 -0.103 0.000 0.955 304 L HN 0.464 nan 8.230 nan 0.000 0.462 305 G N -2.495 106.371 108.800 0.109 0.000 2.324 305 G HA2 0.288 4.248 3.960 0.000 0.000 0.293 305 G HA3 0.288 4.248 3.960 0.000 0.000 0.293 305 G C -2.017 173.047 174.900 0.273 0.000 1.297 305 G CA -0.181 45.019 45.100 0.167 0.000 0.853 305 G HN 0.139 nan 8.290 nan 0.000 0.535 306 Y N -1.110 119.253 120.300 0.105 0.000 2.499 306 Y HA 0.880 5.430 4.550 0.000 0.000 0.347 306 Y C -0.510 175.347 175.900 -0.073 0.000 0.987 306 Y CA -1.673 56.465 58.100 0.063 0.000 1.044 306 Y CB 1.721 40.176 38.460 -0.008 0.000 1.245 306 Y HN 0.549 nan 8.280 nan 0.000 0.461 307 I N 2.524 123.097 120.570 0.005 0.000 2.545 307 I HA 0.508 4.678 4.170 0.000 0.000 0.292 307 I C -0.637 175.465 176.117 -0.025 0.000 1.040 307 I CA -0.862 60.355 61.300 -0.138 0.000 1.068 307 I CB 2.243 40.203 38.000 -0.068 0.000 1.251 307 I HN 0.699 nan 8.210 nan 0.000 0.424 308 S N 2.591 118.239 115.700 -0.087 0.000 2.536 308 S HA 0.610 5.080 4.470 0.000 0.000 0.287 308 S C -0.623 173.939 174.600 -0.063 0.000 1.101 308 S CA -0.296 57.889 58.200 -0.024 0.000 0.950 308 S CB 2.144 65.365 63.200 0.035 0.000 1.056 308 S HN 0.662 nan 8.310 nan 0.000 0.481 309 T N 2.865 117.402 114.554 -0.028 0.000 2.940 309 T HA 0.695 5.045 4.350 0.000 0.000 0.288 309 T C -1.308 173.387 174.700 -0.008 0.000 1.045 309 T CA -0.532 61.551 62.100 -0.027 0.000 1.018 309 T CB 0.709 69.573 68.868 -0.008 0.000 1.151 309 T HN 0.502 nan 8.240 nan 0.000 0.529 310 L N 3.661 124.882 121.223 -0.004 0.000 2.492 310 L HA 0.437 4.777 4.340 0.000 0.000 0.258 310 L C -0.220 176.650 176.870 -0.001 0.000 1.028 310 L CA -0.457 54.390 54.840 0.012 0.000 0.900 310 L CB 0.794 42.872 42.059 0.031 0.000 1.191 310 L HN 0.699 nan 8.230 nan 0.000 0.459 311 N N -0.476 118.220 118.700 -0.008 0.000 2.405 311 N HA 0.150 4.890 4.740 0.000 0.000 0.269 311 N C 1.180 176.617 175.510 -0.121 0.000 1.249 311 N CA 0.027 53.035 53.050 -0.070 0.000 0.974 311 N CB 1.096 39.557 38.487 -0.044 0.000 1.204 311 N HN 0.465 nan 8.380 nan 0.000 0.565 312 S N -0.473 115.061 115.700 -0.277 0.000 2.419 312 S HA -0.163 4.307 4.470 0.000 0.000 0.233 312 S C 1.307 175.789 174.600 -0.196 0.000 1.016 312 S CA 1.105 59.128 58.200 -0.295 0.000 0.974 312 S CB -0.497 62.442 63.200 -0.435 0.000 0.786 312 S HN 0.525 nan 8.310 nan 0.000 0.492 313 Y N 2.287 122.571 120.300 -0.025 0.000 2.571 313 Y HA 0.154 4.704 4.550 0.000 0.000 0.294 313 Y C 1.561 177.456 175.900 -0.008 0.000 1.141 313 Y CA -0.007 58.083 58.100 -0.017 0.000 1.308 313 Y CB -0.438 38.014 38.460 -0.014 0.000 1.002 313 Y HN 0.316 nan 8.280 nan 0.000 0.551 314 D N -1.006 119.456 120.400 0.103 0.000 2.379 314 D HA 0.178 4.818 4.640 0.000 0.000 0.218 314 D C 0.143 176.472 176.300 0.047 0.000 1.006 314 D CA 0.587 54.628 54.000 0.069 0.000 0.893 314 D CB 0.714 41.544 40.800 0.051 0.000 1.019 314 D HN 0.161 nan 8.370 nan 0.000 0.503 315 L N 1.480 122.720 121.223 0.029 0.000 2.485 315 L HA 0.242 4.582 4.340 0.000 0.000 0.260 315 L C -2.016 174.863 176.870 0.015 0.000 0.998 315 L CA -1.589 53.270 54.840 0.032 0.000 0.883 315 L CB 3.079 45.160 42.059 0.036 0.000 1.196 315 L HN -0.307 nan 8.230 nan 0.000 0.443 316 P HA -0.190 nan 4.420 nan 0.000 0.217 316 P C 1.602 178.905 177.300 0.004 0.000 1.148 316 P CA 1.019 64.121 63.100 0.003 0.000 0.828 316 P CB 0.400 32.139 31.700 0.066 0.000 0.783 317 I N -1.314 119.329 120.570 0.122 0.000 2.800 317 I HA -0.171 3.999 4.170 0.000 0.000 0.266 317 I C 1.786 177.996 176.117 0.154 0.000 1.249 317 I CA 1.197 62.660 61.300 0.272 0.000 1.458 317 I CB -0.597 37.562 38.000 0.265 0.000 1.093 317 I HN -0.101 nan 8.210 nan 0.000 0.466 318 L N -0.830 120.385 121.223 -0.014 0.000 2.270 318 L HA -0.069 4.271 4.340 0.000 0.000 0.210 318 L C 2.482 179.248 176.870 -0.174 0.000 1.104 318 L CA 0.504 55.300 54.840 -0.073 0.000 0.804 318 L CB -0.561 41.454 42.059 -0.073 0.000 0.937 318 L HN 0.177 nan 8.230 nan 0.000 0.450 319 R N 0.310 120.602 120.500 -0.347 0.000 2.139 319 R HA -0.204 4.136 4.340 0.000 0.000 0.243 319 R C 1.987 178.044 176.300 -0.404 0.000 1.145 319 R CA 1.861 57.674 56.100 -0.478 0.000 0.976 319 R CB -0.089 29.767 30.300 -0.741 0.000 0.866 319 R HN 0.205 nan 8.270 nan 0.000 0.449 320 F N -1.034 118.914 119.950 -0.002 0.000 2.374 320 F HA 0.069 4.596 4.527 0.000 0.000 0.291 320 F C 1.649 177.388 175.800 -0.101 0.000 1.084 320 F CA 0.061 58.062 58.000 0.002 0.000 1.413 320 F CB -0.367 38.684 39.000 0.084 0.000 1.099 320 F HN -0.063 nan 8.300 nan 0.000 0.534 321 L N 0.312 121.519 121.223 -0.026 0.000 2.362 321 L HA 0.011 4.351 4.340 0.000 0.000 0.219 321 L C 1.012 177.837 176.870 -0.075 0.000 1.134 321 L CA 0.867 55.630 54.840 -0.128 0.000 0.807 321 L CB -0.816 41.157 42.059 -0.144 0.000 0.927 321 L HN 0.129 nan 8.230 nan 0.000 0.447 322 R N -1.017 119.458 120.500 -0.042 0.000 3.610 322 R HA -0.211 4.129 4.340 0.000 0.000 0.274 322 R C -0.308 175.969 176.300 -0.039 0.000 1.123 322 R CA 0.485 56.567 56.100 -0.030 0.000 0.747 322 R CB -2.459 27.851 30.300 0.017 0.000 1.149 322 R HN 0.309 nan 8.270 nan 0.000 0.471 323 L N -0.825 120.367 121.223 -0.052 0.000 2.323 323 L HA 0.649 4.989 4.340 0.000 0.000 0.265 323 L C 0.256 177.119 176.870 -0.011 0.000 1.012 323 L CA -0.734 54.087 54.840 -0.032 0.000 0.820 323 L CB 2.265 44.291 42.059 -0.055 0.000 1.334 323 L HN 0.066 nan 8.230 nan 0.000 0.427 324 S N 0.382 116.104 115.700 0.036 0.000 2.607 324 S HA 0.925 5.395 4.470 0.000 0.000 0.273 324 S C -1.749 172.920 174.600 0.115 0.000 1.148 324 S CA -0.226 58.001 58.200 0.044 0.000 0.833 324 S CB 2.075 65.279 63.200 0.008 0.000 1.130 324 S HN 0.794 nan 8.310 nan 0.000 0.470 325 A N 1.787 124.644 122.820 0.062 0.000 2.549 325 A HA 0.820 5.140 4.320 0.000 0.000 0.297 325 A C -1.659 175.869 177.584 -0.093 0.000 1.061 325 A CA -0.605 51.433 52.037 0.001 0.000 0.690 325 A CB 1.429 20.459 19.000 0.051 0.000 1.287 325 A HN 1.134 nan 8.150 nan 0.000 0.402 326 L N 1.192 122.294 121.223 -0.202 0.000 2.401 326 L HA 0.940 5.280 4.340 0.000 0.000 0.266 326 L C -0.706 175.920 176.870 -0.406 0.000 0.991 326 L CA -0.757 53.953 54.840 -0.217 0.000 0.818 326 L CB 1.867 43.849 42.059 -0.128 0.000 1.321 326 L HN 0.843 nan 8.230 nan 0.000 0.413 327 R N 2.833 123.081 120.500 -0.420 0.000 2.637 327 R HA 0.848 5.188 4.340 0.000 0.000 0.291 327 R C -1.032 174.752 176.300 -0.859 0.000 0.963 327 R CA -0.276 55.447 56.100 -0.628 0.000 0.901 327 R CB 2.114 32.202 30.300 -0.355 0.000 1.160 327 R HN 0.759 nan 8.270 nan 0.000 0.457 328 G N 0.831 108.770 108.800 -1.436 0.000 2.732 328 G HA2 0.426 4.386 3.960 0.000 0.000 0.295 328 G HA3 0.426 4.386 3.960 0.000 0.000 0.295 328 G C -1.587 172.453 174.900 -1.432 0.000 1.456 328 G CA -0.448 43.561 45.100 -1.819 0.000 1.050 328 G HN 0.472 nan 8.290 nan 0.000 0.525 329 S N 2.458 117.499 115.700 -1.097 0.000 2.669 329 S HA 0.680 5.151 4.470 0.000 0.000 0.315 329 S C 0.042 174.493 174.600 -0.248 0.000 1.106 329 S CA -0.798 57.029 58.200 -0.622 0.000 1.107 329 S CB -0.147 62.657 63.200 -0.660 0.000 0.990 329 S HN 0.833 nan 8.310 nan 0.000 0.471 330 I N 1.682 122.310 120.570 0.096 0.000 3.170 330 I HA 0.749 4.920 4.170 0.000 0.000 0.312 330 I C -0.612 175.611 176.117 0.176 0.000 1.085 330 I CA -1.548 59.859 61.300 0.179 0.000 0.999 330 I CB 1.805 39.982 38.000 0.294 0.000 1.233 330 I HN 0.375 nan 8.210 nan 0.000 0.467 331 R N 1.400 121.973 120.500 0.122 0.000 2.604 331 R HA 0.343 4.683 4.340 0.000 0.000 0.287 331 R C -0.812 175.531 176.300 0.071 0.000 0.970 331 R CA -0.855 55.303 56.100 0.097 0.000 0.946 331 R CB 1.363 31.707 30.300 0.074 0.000 1.127 331 R HN 0.698 nan 8.270 nan 0.000 0.473 332 Q N 2.307 122.147 119.800 0.068 0.000 2.549 332 Q HA -0.260 4.080 4.340 0.000 0.000 0.347 332 Q C -0.428 175.585 176.000 0.022 0.000 1.081 332 Q CA 0.907 56.734 55.803 0.040 0.000 1.093 332 Q CB 0.068 28.830 28.738 0.040 0.000 1.067 332 Q HN 0.644 nan 8.270 nan 0.000 0.398 333 N N 0.161 118.860 118.700 -0.002 0.000 2.948 333 N HA -0.190 4.550 4.740 0.000 0.000 0.239 333 N C -1.099 174.402 175.510 -0.015 0.000 0.954 333 N CA 1.148 54.195 53.050 -0.005 0.000 0.941 333 N CB -1.613 36.887 38.487 0.021 0.000 1.101 333 N HN 0.768 nan 8.380 nan 0.000 0.579 334 A N 0.543 123.345 122.820 -0.030 0.000 2.388 334 A HA 0.573 4.893 4.320 0.000 0.000 0.257 334 A C 0.594 178.154 177.584 -0.040 0.000 1.095 334 A CA -0.080 51.922 52.037 -0.059 0.000 0.791 334 A CB 0.536 19.514 19.000 -0.036 0.000 1.029 334 A HN 0.305 nan 8.150 nan 0.000 0.489 335 M N 3.300 122.878 119.600 -0.037 0.000 2.383 335 M HA 0.530 5.010 4.480 0.000 0.000 0.325 335 M C -1.547 174.747 176.300 -0.009 0.000 1.092 335 M CA -0.628 54.653 55.300 -0.032 0.000 0.961 335 M CB 1.542 34.130 32.600 -0.020 0.000 1.672 335 M HN 0.370 nan 8.290 nan 0.000 0.438 336 V N 6.063 125.964 119.914 -0.021 0.000 2.406 336 V HA 0.273 4.393 4.120 0.000 0.000 0.272 336 V C 0.398 176.490 176.094 -0.005 0.000 1.043 336 V CA -0.679 61.628 62.300 0.011 0.000 0.915 336 V CB 0.697 32.521 31.823 0.002 0.000 0.988 336 V HN 0.837 nan 8.190 nan 0.000 0.466 337 L N 6.740 127.971 121.223 0.012 0.000 2.483 337 L HA 0.187 4.527 4.340 0.000 0.000 0.276 337 L C -2.028 174.848 176.870 0.010 0.000 1.213 337 L CA -1.340 53.505 54.840 0.009 0.000 0.843 337 L CB 0.476 42.542 42.059 0.012 0.000 1.107 337 L HN 0.413 nan 8.230 nan 0.000 0.487 338 P HA 0.012 nan 4.420 nan 0.000 0.263 338 P C -1.332 176.007 177.300 0.066 0.000 1.195 338 P CA 0.132 63.258 63.100 0.043 0.000 0.762 338 P CB 0.520 32.251 31.700 0.051 0.000 0.799 339 Q N 2.426 122.278 119.800 0.087 0.000 2.565 339 Q HA 0.809 5.150 4.340 0.000 0.000 0.294 339 Q C -1.543 174.577 176.000 0.200 0.000 1.005 339 Q CA -1.029 54.811 55.803 0.061 0.000 0.771 339 Q CB 1.672 30.394 28.738 -0.026 0.000 1.486 339 Q HN 0.511 nan 8.270 nan 0.000 0.422 340 W N -0.168 121.155 121.300 0.039 0.000 3.107 340 W HA 0.619 5.279 4.660 0.000 0.000 0.331 340 W C -1.608 174.941 176.519 0.051 0.000 1.204 340 W CA -0.744 56.634 57.345 0.055 0.000 1.184 340 W CB 1.057 30.553 29.460 0.060 0.000 1.421 340 W HN 0.442 nan 8.180 nan 0.000 0.544 341 N N 2.289 121.134 118.700 0.242 0.000 2.408 341 N HA 0.281 5.021 4.740 0.000 0.000 0.257 341 N C 0.871 176.550 175.510 0.282 0.000 1.064 341 N CA 0.466 53.593 53.050 0.128 0.000 0.952 341 N CB 1.829 40.386 38.487 0.116 0.000 1.093 341 N HN 0.767 nan 8.380 nan 0.000 0.490 342 A N 3.270 126.179 122.820 0.149 0.000 1.902 342 A HA -0.190 4.130 4.320 0.000 0.000 0.217 342 A C 1.257 178.966 177.584 0.209 0.000 1.181 342 A CA 1.399 53.618 52.037 0.304 0.000 0.623 342 A CB -0.138 18.971 19.000 0.180 0.000 0.818 342 A HN 0.766 nan 8.150 nan 0.000 0.443 343 N N -1.303 117.470 118.700 0.121 0.000 2.299 343 N HA 0.500 5.240 4.740 0.000 0.000 0.246 343 N C -0.413 175.137 175.510 0.066 0.000 1.254 343 N CA 0.628 53.731 53.050 0.088 0.000 0.879 343 N CB 0.244 38.768 38.487 0.061 0.000 1.214 343 N HN 0.459 nan 8.380 nan 0.000 0.510 344 A N 0.122 122.986 122.820 0.073 0.000 2.574 344 A HA 0.547 4.867 4.320 0.000 0.000 0.297 344 A C -1.346 176.265 177.584 0.046 0.000 1.062 344 A CA -0.808 51.259 52.037 0.050 0.000 0.686 344 A CB 0.973 19.994 19.000 0.035 0.000 1.285 344 A HN 0.117 nan 8.150 nan 0.000 0.403 345 N N 1.010 119.722 118.700 0.021 0.000 2.497 345 N HA 0.528 5.268 4.740 0.000 0.000 0.271 345 N C 0.096 175.601 175.510 -0.007 0.000 1.142 345 N CA 0.486 53.529 53.050 -0.011 0.000 0.965 345 N CB 1.525 39.994 38.487 -0.031 0.000 1.077 345 N HN 0.894 nan 8.380 nan 0.000 0.462 346 A N 1.470 124.276 122.820 -0.024 0.000 2.281 346 A HA 0.705 5.025 4.320 0.000 0.000 0.329 346 A C -0.549 176.999 177.584 -0.061 0.000 1.122 346 A CA -0.641 51.386 52.037 -0.018 0.000 0.850 346 A CB 1.207 20.201 19.000 -0.010 0.000 1.207 346 A HN 0.429 nan 8.150 nan 0.000 0.495 347 V N 2.085 121.966 119.914 -0.054 0.000 2.567 347 V HA 0.514 4.634 4.120 0.000 0.000 0.298 347 V C -1.338 174.659 176.094 -0.162 0.000 1.047 347 V CA -0.451 61.759 62.300 -0.150 0.000 0.880 347 V CB 1.357 33.073 31.823 -0.180 0.000 1.009 347 V HN 0.903 nan 8.190 nan 0.000 0.429 348 L N 7.405 128.504 121.223 -0.206 0.000 2.280 348 L HA 0.642 4.982 4.340 0.000 0.000 0.287 348 L C -1.542 175.222 176.870 -0.176 0.000 1.023 348 L CA -0.518 54.235 54.840 -0.145 0.000 0.819 348 L CB 1.261 43.239 42.059 -0.136 0.000 1.212 348 L HN 0.782 nan 8.230 nan 0.000 0.420 349 Y N 5.118 125.266 120.300 -0.254 0.000 2.328 349 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 349 Y C -0.796 175.028 175.900 -0.127 0.000 0.966 349 Y CA -0.750 57.209 58.100 -0.235 0.000 1.136 349 Y CB 1.470 39.817 38.460 -0.188 0.000 1.170 349 Y HN 0.343 nan 8.280 nan 0.000 0.470 350 V N 7.339 126.835 119.914 -0.697 0.000 2.488 350 V HA 0.087 4.207 4.120 0.000 0.000 0.277 350 V C 0.622 176.364 176.094 -0.587 0.000 1.046 350 V CA 0.370 62.364 62.300 -0.510 0.000 0.986 350 V CB 0.940 32.582 31.823 -0.302 0.000 0.989 350 V HN 1.048 nan 8.190 nan 0.000 0.475 351 T N 2.372 116.742 114.554 -0.307 0.000 2.898 351 T HA 0.084 4.434 4.350 0.000 0.000 0.241 351 T C 0.307 174.963 174.700 -0.074 0.000 1.024 351 T CA 0.716 62.763 62.100 -0.088 0.000 1.174 351 T CB 0.168 69.024 68.868 -0.020 0.000 0.873 351 T HN 0.719 nan 8.240 nan 0.000 0.422 352 D N -0.080 120.248 120.400 -0.120 0.000 2.787 352 D HA 0.529 5.170 4.640 0.000 0.000 0.246 352 D C 0.323 176.610 176.300 -0.021 0.000 1.150 352 D CA 0.233 54.207 54.000 -0.044 0.000 0.864 352 D CB 2.083 42.876 40.800 -0.011 0.000 1.481 352 D HN 0.490 nan 8.370 nan 0.000 0.509 353 G N 2.018 110.862 108.800 0.074 0.000 2.660 353 G HA2 -0.085 3.875 3.960 0.000 0.000 0.215 353 G HA3 -0.085 3.875 3.960 0.000 0.000 0.215 353 G C -0.888 174.204 174.900 0.320 0.000 1.345 353 G CA -0.421 44.795 45.100 0.193 0.000 0.877 353 G HN 0.684 nan 8.290 nan 0.000 0.549 354 E N -0.960 119.469 120.200 0.382 0.000 2.366 354 E HA 0.737 5.087 4.350 0.000 0.000 0.278 354 E C -0.409 176.103 176.600 -0.147 0.000 0.923 354 E CA -0.623 55.926 56.400 0.248 0.000 0.761 354 E CB 1.950 31.714 29.700 0.106 0.000 1.231 354 E HN 2.041 nan 8.360 nan 0.000 0.443 355 A N 1.364 123.872 122.820 -0.521 0.000 2.527 355 A HA 0.563 4.883 4.320 0.000 0.000 0.293 355 A C -1.719 175.675 177.584 -0.318 0.000 1.117 355 A CA -0.822 50.767 52.037 -0.747 0.000 0.723 355 A CB 1.463 19.429 19.000 -1.723 0.000 1.313 355 A HN 0.769 nan 8.150 nan 0.000 0.411 356 H N -0.168 118.717 119.070 -0.307 0.000 2.519 356 H HA 0.594 5.150 4.556 0.000 0.000 0.316 356 H C -0.693 174.542 175.328 -0.155 0.000 1.065 356 H CA -0.022 55.921 56.048 -0.174 0.000 1.264 356 H CB 1.285 30.959 29.762 -0.145 0.000 1.413 356 H HN 0.862 nan 8.280 nan 0.000 0.465 357 V N 4.605 124.215 119.914 -0.506 0.000 2.914 357 V HA 0.510 4.630 4.120 0.000 0.000 0.314 357 V C -1.306 174.607 176.094 -0.302 0.000 1.084 357 V CA -0.551 61.574 62.300 -0.292 0.000 0.963 357 V CB 2.124 33.879 31.823 -0.112 0.000 1.025 357 V HN 0.931 nan 8.190 nan 0.000 0.432 358 Q N 3.063 122.775 119.800 -0.147 0.000 2.365 358 Q HA 0.785 5.125 4.340 0.000 0.000 0.269 358 Q C -1.578 174.453 176.000 0.051 0.000 1.061 358 Q CA -0.782 54.978 55.803 -0.072 0.000 0.816 358 Q CB 2.713 31.404 28.738 -0.078 0.000 1.325 358 Q HN 0.720 nan 8.270 nan 0.000 0.446 359 V N 2.080 122.062 119.914 0.114 0.000 2.656 359 V HA 0.527 4.647 4.120 0.000 0.000 0.307 359 V C -0.803 175.337 176.094 0.076 0.000 1.051 359 V CA -0.742 61.642 62.300 0.139 0.000 0.893 359 V CB 2.169 34.131 31.823 0.232 0.000 0.999 359 V HN 0.512 nan 8.190 nan 0.000 0.426 360 V N 5.064 124.985 119.914 0.012 0.000 2.540 360 V HA 0.441 4.561 4.120 0.000 0.000 0.302 360 V C 0.174 176.043 176.094 -0.374 0.000 1.035 360 V CA -0.745 61.485 62.300 -0.117 0.000 0.873 360 V CB 1.750 33.520 31.823 -0.087 0.000 0.992 360 V HN 1.065 nan 8.190 nan 0.000 0.428 361 N N 2.800 121.172 118.700 -0.546 0.000 2.514 361 N HA 0.202 4.942 4.740 0.000 0.000 0.299 361 N C 0.352 175.487 175.510 -0.625 0.000 1.292 361 N CA -0.242 52.155 53.050 -1.088 0.000 0.963 361 N CB 0.736 38.687 38.487 -0.893 0.000 1.124 361 N HN 0.651 nan 8.380 nan 0.000 0.580 362 D N -0.716 119.366 120.400 -0.529 0.000 2.264 362 D HA -0.190 4.450 4.640 0.000 0.000 0.208 362 D C 0.890 177.078 176.300 -0.188 0.000 0.966 362 D CA 1.050 54.886 54.000 -0.273 0.000 0.864 362 D CB -0.704 40.005 40.800 -0.152 0.000 0.933 362 D HN 0.507 nan 8.370 nan 0.000 0.499 363 N N 0.004 118.601 118.700 -0.173 0.000 2.398 363 N HA 0.072 4.812 4.740 0.000 0.000 0.188 363 N C 1.248 176.692 175.510 -0.110 0.000 1.122 363 N CA 0.929 53.911 53.050 -0.113 0.000 0.866 363 N CB 0.109 38.547 38.487 -0.082 0.000 0.970 363 N HN 0.328 nan 8.380 nan 0.000 0.462 364 G N -0.195 108.517 108.800 -0.145 0.000 2.148 364 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 364 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 364 G C -0.479 174.363 174.900 -0.096 0.000 0.981 364 G CA 0.250 45.281 45.100 -0.116 0.000 0.670 364 G HN 0.381 nan 8.290 nan 0.000 0.528 365 D N -0.366 119.970 120.400 -0.106 0.000 2.313 365 D HA 0.352 4.992 4.640 0.000 0.000 0.247 365 D C 0.758 177.015 176.300 -0.071 0.000 1.094 365 D CA -0.342 53.615 54.000 -0.072 0.000 0.925 365 D CB 0.783 41.549 40.800 -0.056 0.000 1.188 365 D HN 0.291 nan 8.370 nan 0.000 0.430 366 R N 1.638 122.113 120.500 -0.041 0.000 2.235 366 R HA 0.165 4.505 4.340 0.000 0.000 0.338 366 R C 0.957 177.265 176.300 0.012 0.000 1.087 366 R CA -0.325 55.760 56.100 -0.024 0.000 0.948 366 R CB 0.220 30.500 30.300 -0.033 0.000 1.099 366 R HN 0.309 nan 8.270 nan 0.000 0.483 367 V N 2.767 122.718 119.914 0.060 0.000 3.129 367 V HA 0.265 4.385 4.120 0.000 0.000 0.259 367 V C 0.184 176.406 176.094 0.213 0.000 1.116 367 V CA 0.505 62.885 62.300 0.132 0.000 1.127 367 V CB -0.523 31.425 31.823 0.208 0.000 0.742 367 V HN 0.532 nan 8.190 nan 0.000 0.474 368 F N 0.830 120.786 119.950 0.011 0.000 2.615 368 F HA 0.697 5.224 4.527 0.000 0.000 0.312 368 F C -1.845 173.915 175.800 -0.067 0.000 1.119 368 F CA -0.863 57.124 58.000 -0.021 0.000 0.979 368 F CB 2.043 41.029 39.000 -0.023 0.000 1.266 368 F HN 0.027 nan 8.300 nan 0.000 0.444 369 D N 3.983 123.684 120.400 -1.166 0.000 2.354 369 D HA 0.542 5.182 4.640 0.000 0.000 0.230 369 D C -0.749 174.947 176.300 -1.007 0.000 1.361 369 D CA 0.240 53.707 54.000 -0.888 0.000 0.992 369 D CB 1.240 41.826 40.800 -0.357 0.000 1.409 369 D HN 1.045 nan 8.370 nan 0.000 0.573 370 G N 1.946 110.077 108.800 -1.114 0.000 2.340 370 G HA2 0.259 4.219 3.960 0.000 0.000 0.299 370 G HA3 0.259 4.219 3.960 0.000 0.000 0.299 370 G C -1.350 173.474 174.900 -0.127 0.000 1.291 370 G CA -0.711 44.087 45.100 -0.502 0.000 0.841 370 G HN 0.202 nan 8.290 nan 0.000 0.500 371 Q N -0.613 119.237 119.800 0.082 0.000 2.299 371 Q HA 0.497 4.837 4.340 0.000 0.000 0.246 371 Q C -0.638 175.477 176.000 0.193 0.000 0.935 371 Q CA -0.457 55.415 55.803 0.115 0.000 0.887 371 Q CB 2.365 31.155 28.738 0.086 0.000 1.223 371 Q HN 0.504 nan 8.270 nan 0.000 0.439 372 V N 2.313 122.294 119.914 0.112 0.000 2.376 372 V HA 0.382 4.502 4.120 0.000 0.000 0.287 372 V C -0.599 175.557 176.094 0.103 0.000 1.015 372 V CA -0.203 62.145 62.300 0.079 0.000 0.834 372 V CB 1.526 33.346 31.823 -0.005 0.000 1.001 372 V HN 0.911 nan 8.190 nan 0.000 0.428 373 S N 5.106 120.851 115.700 0.074 0.000 2.621 373 S HA 0.539 5.009 4.470 0.000 0.000 0.302 373 S C -0.227 174.382 174.600 0.015 0.000 1.093 373 S CA -0.619 57.628 58.200 0.077 0.000 1.017 373 S CB 1.673 64.913 63.200 0.067 0.000 1.077 373 S HN 0.845 nan 8.310 nan 0.000 0.517 374 Q N -0.001 119.800 119.800 0.003 0.000 2.431 374 Q HA 0.208 4.548 4.340 0.000 0.000 0.349 374 Q C 1.333 177.298 176.000 -0.059 0.000 1.119 374 Q CA 1.930 57.690 55.803 -0.072 0.000 1.065 374 Q CB -0.336 28.395 28.738 -0.013 0.000 1.149 374 Q HN 1.618 nan 8.270 nan 0.000 0.403 375 G N 2.705 111.394 108.800 -0.184 0.000 2.195 375 G HA2 -0.279 3.682 3.960 0.000 0.000 0.246 375 G HA3 -0.279 3.682 3.960 0.000 0.000 0.246 375 G C 0.051 175.079 174.900 0.213 0.000 0.984 375 G CA 0.409 45.566 45.100 0.095 0.000 0.633 375 G HN 0.614 nan 8.290 nan 0.000 0.525 376 Q N -0.825 118.951 119.800 -0.040 0.000 2.212 376 Q HA 0.792 5.132 4.340 0.000 0.000 0.238 376 Q C -0.729 175.246 176.000 -0.041 0.000 0.955 376 Q CA -0.717 55.129 55.803 0.073 0.000 0.906 376 Q CB 1.825 30.573 28.738 0.016 0.000 1.215 376 Q HN 0.383 nan 8.270 nan 0.000 0.478 377 L N 2.033 123.257 121.223 0.002 0.000 2.470 377 L HA 0.498 4.838 4.340 0.000 0.000 0.268 377 L C -2.131 174.602 176.870 -0.229 0.000 0.964 377 L CA -0.533 54.174 54.840 -0.221 0.000 0.839 377 L CB 1.863 43.618 42.059 -0.508 0.000 1.276 377 L HN 0.504 nan 8.230 nan 0.000 0.403 378 L N 3.479 124.524 121.223 -0.296 0.000 2.356 378 L HA 0.661 5.001 4.340 0.000 0.000 0.277 378 L C -0.382 176.323 176.870 -0.276 0.000 0.996 378 L CA 0.149 54.795 54.840 -0.325 0.000 0.822 378 L CB 2.086 43.886 42.059 -0.431 0.000 1.256 378 L HN 0.649 nan 8.230 nan 0.000 0.413 379 S N 5.228 120.785 115.700 -0.239 0.000 2.489 379 S HA 0.630 5.100 4.470 0.000 0.000 0.277 379 S C -0.299 174.178 174.600 -0.206 0.000 1.230 379 S CA -0.394 57.682 58.200 -0.206 0.000 1.053 379 S CB 0.043 63.137 63.200 -0.177 0.000 0.955 379 S HN 0.488 nan 8.310 nan 0.000 0.488 380 I N 7.260 127.722 120.570 -0.180 0.000 2.595 380 I HA 0.319 4.489 4.170 0.000 0.000 0.275 380 I C -2.397 173.603 176.117 -0.195 0.000 1.092 380 I CA -2.223 58.981 61.300 -0.160 0.000 1.145 380 I CB 1.526 39.499 38.000 -0.044 0.000 1.276 380 I HN 0.414 nan 8.210 nan 0.000 0.497 381 P HA 0.020 nan 4.420 nan 0.000 0.272 381 P C -0.425 176.797 177.300 -0.130 0.000 1.230 381 P CA -0.428 62.464 63.100 -0.346 0.000 0.788 381 P CB 0.510 31.855 31.700 -0.593 0.000 0.949 382 Q N 1.157 120.960 119.800 0.006 0.000 2.485 382 Q HA 0.014 4.354 4.340 0.000 0.000 0.348 382 Q C 1.111 177.257 176.000 0.242 0.000 1.097 382 Q CA 1.542 57.423 55.803 0.130 0.000 1.079 382 Q CB -0.799 28.003 28.738 0.107 0.000 1.108 382 Q HN 0.849 nan 8.270 nan 0.000 0.400 383 G N 3.097 112.077 108.800 0.300 0.000 2.253 383 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 383 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 383 G C -0.274 174.764 174.900 0.230 0.000 0.998 383 G CA 0.073 45.286 45.100 0.189 0.000 0.621 383 G HN 0.575 nan 8.290 nan 0.000 0.524 384 F N 2.656 122.641 119.950 0.059 0.000 2.518 384 F HA 0.522 5.049 4.527 0.000 0.000 0.359 384 F C 1.132 177.008 175.800 0.127 0.000 1.118 384 F CA -0.164 57.867 58.000 0.052 0.000 1.287 384 F CB 1.265 40.288 39.000 0.038 0.000 1.132 384 F HN 0.073 nan 8.300 nan 0.000 0.587 385 S N 2.480 118.312 115.700 0.219 0.000 2.462 385 S HA 0.724 5.194 4.470 0.000 0.000 0.294 385 S C -0.473 174.217 174.600 0.151 0.000 1.144 385 S CA -0.846 57.486 58.200 0.220 0.000 1.088 385 S CB 1.570 64.869 63.200 0.164 0.000 1.009 385 S HN 0.301 nan 8.310 nan 0.000 0.484 386 V N 2.527 122.516 119.914 0.124 0.000 2.919 386 V HA 0.745 4.865 4.120 0.000 0.000 0.316 386 V C -0.435 175.670 176.094 0.018 0.000 1.077 386 V CA -0.778 61.556 62.300 0.056 0.000 0.977 386 V CB 1.980 33.814 31.823 0.017 0.000 1.039 386 V HN 0.655 nan 8.190 nan 0.000 0.441 387 V N 3.001 122.903 119.914 -0.021 0.000 2.733 387 V HA 0.625 4.745 4.120 0.000 0.000 0.306 387 V C -1.063 174.968 176.094 -0.104 0.000 1.084 387 V CA -0.533 61.740 62.300 -0.045 0.000 0.905 387 V CB 2.150 33.962 31.823 -0.020 0.000 1.010 387 V HN 0.986 nan 8.190 nan 0.000 0.424 388 K N 5.292 125.603 120.400 -0.147 0.000 2.397 388 K HA 0.667 4.987 4.320 0.000 0.000 0.253 388 K C -0.913 175.557 176.600 -0.217 0.000 0.932 388 K CA -0.666 55.469 56.287 -0.253 0.000 0.795 388 K CB 2.464 34.718 32.500 -0.409 0.000 1.159 388 K HN 0.618 nan 8.250 nan 0.000 0.424 389 R N 2.117 122.484 120.500 -0.222 0.000 2.483 389 R HA 0.465 4.805 4.340 0.000 0.000 0.303 389 R C -0.953 175.193 176.300 -0.256 0.000 0.987 389 R CA -0.521 55.476 56.100 -0.172 0.000 0.881 389 R CB 1.373 31.632 30.300 -0.068 0.000 1.177 389 R HN 0.842 nan 8.270 nan 0.000 0.451 390 A N 2.876 125.537 122.820 -0.265 0.000 2.561 390 A HA 0.127 4.448 4.320 0.000 0.000 0.234 390 A C 0.449 177.946 177.584 -0.146 0.000 1.055 390 A CA 0.324 52.196 52.037 -0.275 0.000 0.756 390 A CB 0.626 19.595 19.000 -0.051 0.000 0.986 390 A HN 0.894 nan 8.150 nan 0.000 0.505 391 T N 0.667 115.145 114.554 -0.126 0.000 3.058 391 T HA 0.109 4.459 4.350 0.000 0.000 0.247 391 T C 1.218 175.913 174.700 -0.009 0.000 0.987 391 T CA 0.751 62.815 62.100 -0.061 0.000 1.062 391 T CB -0.229 68.604 68.868 -0.058 0.000 1.048 391 T HN 0.986 nan 8.240 nan 0.000 0.468 392 S N 1.162 116.878 115.700 0.026 0.000 2.655 392 S HA 0.335 4.806 4.470 0.000 0.000 0.265 392 S C 1.126 175.769 174.600 0.072 0.000 1.240 392 S CA -0.630 57.607 58.200 0.062 0.000 0.986 392 S CB 1.295 64.556 63.200 0.102 0.000 0.985 392 S HN 0.361 nan 8.310 nan 0.000 0.562 393 E N 0.603 120.846 120.200 0.071 0.000 2.021 393 E HA -0.214 4.136 4.350 0.000 0.000 0.200 393 E C 0.762 177.418 176.600 0.093 0.000 1.015 393 E CA 1.518 57.960 56.400 0.070 0.000 0.824 393 E CB -0.070 29.666 29.700 0.061 0.000 0.762 393 E HN 0.825 nan 8.360 nan 0.000 0.454 394 Q N -1.379 118.490 119.800 0.114 0.000 2.433 394 Q HA 0.444 4.784 4.340 0.000 0.000 0.279 394 Q C -1.388 174.747 176.000 0.225 0.000 1.105 394 Q CA -0.888 55.006 55.803 0.151 0.000 0.815 394 Q CB 1.545 30.352 28.738 0.115 0.000 1.403 394 Q HN 0.111 nan 8.270 nan 0.000 0.435 395 F N 1.105 121.100 119.950 0.076 0.000 2.536 395 F HA 0.563 5.090 4.527 0.000 0.000 0.322 395 F C -1.488 174.411 175.800 0.165 0.000 1.144 395 F CA -0.561 57.505 58.000 0.109 0.000 0.924 395 F CB 1.706 40.771 39.000 0.109 0.000 1.181 395 F HN 0.580 nan 8.300 nan 0.000 0.438 396 R N 6.073 126.351 120.500 -0.370 0.000 2.502 396 R HA 0.424 4.764 4.340 0.000 0.000 0.300 396 R C -1.731 174.294 176.300 -0.459 0.000 0.984 396 R CA -0.683 55.195 56.100 -0.370 0.000 0.882 396 R CB 1.900 32.068 30.300 -0.220 0.000 1.180 396 R HN 0.830 nan 8.270 nan 0.000 0.444 397 W N 3.237 124.140 121.300 -0.661 0.000 3.017 397 W HA 0.738 5.398 4.660 0.000 0.000 0.341 397 W C -1.370 174.848 176.519 -0.502 0.000 1.180 397 W CA -1.215 55.773 57.345 -0.594 0.000 1.097 397 W CB 1.103 30.198 29.460 -0.609 0.000 1.468 397 W HN 0.301 nan 8.180 nan 0.000 0.584 398 I N 1.891 122.235 120.570 -0.377 0.000 2.569 398 I HA 0.356 4.526 4.170 0.000 0.000 0.290 398 I C -1.251 174.635 176.117 -0.385 0.000 1.088 398 I CA -0.781 60.115 61.300 -0.674 0.000 1.047 398 I CB 2.131 39.422 38.000 -1.182 0.000 1.237 398 I HN 0.795 nan 8.210 nan 0.000 0.421 399 E N 6.484 126.478 120.200 -0.344 0.000 2.166 399 E HA 0.425 4.775 4.350 0.000 0.000 0.275 399 E C -1.597 174.796 176.600 -0.345 0.000 0.941 399 E CA -0.553 55.729 56.400 -0.196 0.000 0.784 399 E CB 2.012 31.719 29.700 0.012 0.000 1.115 399 E HN 0.285 nan 8.360 nan 0.000 0.399 400 F N 2.348 122.267 119.950 -0.052 0.000 2.415 400 F HA 0.366 4.893 4.527 0.000 0.000 0.348 400 F C 0.297 176.070 175.800 -0.044 0.000 1.119 400 F CA -0.692 57.282 58.000 -0.043 0.000 1.069 400 F CB 1.152 40.145 39.000 -0.012 0.000 1.124 400 F HN 0.089 nan 8.300 nan 0.000 0.472 401 K N 0.887 121.389 120.400 0.172 0.000 2.324 401 K HA 0.370 4.690 4.320 0.000 0.000 0.253 401 K C -0.180 176.451 176.600 0.052 0.000 0.932 401 K CA -0.788 55.546 56.287 0.077 0.000 0.799 401 K CB 1.845 34.371 32.500 0.045 0.000 1.154 401 K HN 0.593 nan 8.250 nan 0.000 0.425 402 T N -0.190 114.380 114.554 0.027 0.000 4.309 402 T HA 0.146 4.496 4.350 0.000 0.000 0.242 402 T C -0.042 174.663 174.700 0.010 0.000 1.142 402 T CA -0.513 61.593 62.100 0.010 0.000 1.042 402 T CB -0.718 68.153 68.868 0.006 0.000 1.366 402 T HN 0.474 nan 8.240 nan 0.000 0.942 403 N N -0.073 118.629 118.700 0.003 0.000 2.666 403 N HA 0.303 5.044 4.740 0.000 0.000 0.260 403 N C 0.545 176.033 175.510 -0.035 0.000 1.077 403 N CA -0.066 52.977 53.050 -0.011 0.000 1.026 403 N CB 1.567 40.054 38.487 -0.001 0.000 1.653 403 N HN 0.219 nan 8.380 nan 0.000 0.533 404 A N 2.635 125.416 122.820 -0.064 0.000 2.186 404 A HA -0.056 4.264 4.320 0.000 0.000 0.219 404 A C 0.706 178.204 177.584 -0.143 0.000 1.159 404 A CA 1.086 53.059 52.037 -0.107 0.000 0.680 404 A CB -0.175 18.734 19.000 -0.151 0.000 0.787 404 A HN 0.568 nan 8.150 nan 0.000 0.467 405 N N -0.608 118.022 118.700 -0.115 0.000 2.722 405 N HA 0.373 5.113 4.740 0.000 0.000 0.242 405 N C -0.828 174.653 175.510 -0.048 0.000 1.398 405 N CA 0.308 53.288 53.050 -0.116 0.000 0.755 405 N CB 0.932 39.312 38.487 -0.180 0.000 1.268 405 N HN 0.266 nan 8.380 nan 0.000 0.522 406 A N 1.428 124.231 122.820 -0.029 0.000 2.488 406 A HA 0.285 4.605 4.320 0.000 0.000 0.249 406 A C 0.364 177.941 177.584 -0.011 0.000 1.083 406 A CA 0.272 52.303 52.037 -0.009 0.000 0.768 406 A CB 0.422 19.422 19.000 -0.001 0.000 1.017 406 A HN 0.506 nan 8.150 nan 0.000 0.496 407 Q N 1.035 120.829 119.800 -0.011 0.000 2.282 407 Q HA 0.663 5.003 4.340 0.000 0.000 0.260 407 Q C -0.893 175.051 176.000 -0.093 0.000 0.964 407 Q CA 0.040 55.821 55.803 -0.038 0.000 0.880 407 Q CB 1.459 30.181 28.738 -0.027 0.000 1.286 407 Q HN 0.681 nan 8.270 nan 0.000 0.445 408 I N 2.073 122.563 120.570 -0.134 0.000 2.498 408 I HA 0.366 4.536 4.170 0.000 0.000 0.301 408 I C -0.374 175.516 176.117 -0.379 0.000 0.984 408 I CA -0.464 60.698 61.300 -0.230 0.000 1.204 408 I CB 1.657 39.573 38.000 -0.141 0.000 1.362 408 I HN 0.564 nan 8.210 nan 0.000 0.471 409 N N 2.068 120.339 118.700 -0.716 0.000 2.346 409 N HA 0.414 5.155 4.740 0.000 0.000 0.289 409 N C -0.918 174.163 175.510 -0.715 0.000 1.027 409 N CA -0.548 51.976 53.050 -0.877 0.000 0.864 409 N CB 1.607 39.099 38.487 -1.658 0.000 1.370 409 N HN 0.644 nan 8.380 nan 0.000 0.481 410 T N -0.233 114.109 114.554 -0.352 0.000 2.922 410 T HA 0.347 4.697 4.350 0.000 0.000 0.285 410 T C 0.965 175.635 174.700 -0.050 0.000 1.005 410 T CA -0.591 61.416 62.100 -0.155 0.000 1.061 410 T CB 0.808 69.630 68.868 -0.077 0.000 1.007 410 T HN 0.329 nan 8.240 nan 0.000 0.502 411 L N 0.967 122.232 121.223 0.071 0.000 2.477 411 L HA 0.443 4.783 4.340 0.000 0.000 0.220 411 L C 1.340 178.246 176.870 0.058 0.000 1.106 411 L CA 0.064 54.989 54.840 0.141 0.000 0.851 411 L CB -0.254 41.915 42.059 0.184 0.000 0.994 411 L HN 0.884 nan 8.230 nan 0.000 0.462 412 A N -0.794 122.041 122.820 0.026 0.000 2.423 412 A HA 0.797 5.117 4.320 0.000 0.000 0.304 412 A C 0.085 177.669 177.584 0.000 0.000 1.104 412 A CA 0.029 52.069 52.037 0.005 0.000 0.757 412 A CB 1.259 20.261 19.000 0.003 0.000 1.313 412 A HN 0.199 nan 8.150 nan 0.000 0.423 413 G N 0.214 109.013 108.800 -0.002 0.000 2.549 413 G HA2 0.007 3.967 3.960 0.000 0.000 0.404 413 G HA3 0.007 3.967 3.960 0.000 0.000 0.404 413 G C 0.310 175.215 174.900 0.008 0.000 1.292 413 G CA 0.378 45.484 45.100 0.010 0.000 0.935 413 G HN 1.889 nan 8.290 nan 0.000 0.512 414 R N -1.367 119.148 120.500 0.024 0.000 2.313 414 R HA 0.272 4.612 4.340 0.000 0.000 0.199 414 R C 1.267 177.580 176.300 0.022 0.000 0.958 414 R CA 1.675 57.796 56.100 0.036 0.000 1.047 414 R CB -0.192 30.142 30.300 0.056 0.000 0.955 414 R HN 0.957 nan 8.270 nan 0.000 0.481 415 T N -2.031 112.525 114.554 0.003 0.000 3.393 415 T HA 0.195 4.545 4.350 0.000 0.000 0.298 415 T C 0.071 174.753 174.700 -0.029 0.000 1.004 415 T CA -0.346 61.748 62.100 -0.010 0.000 0.956 415 T CB 0.303 69.162 68.868 -0.015 0.000 1.182 415 T HN 0.215 nan 8.240 nan 0.000 0.497 416 S N 0.243 115.931 115.700 -0.021 0.000 2.617 416 S HA 0.465 4.935 4.470 0.000 0.000 0.269 416 S C 1.543 176.150 174.600 0.011 0.000 1.292 416 S CA -0.283 57.908 58.200 -0.014 0.000 1.010 416 S CB 1.560 64.759 63.200 -0.001 0.000 0.944 416 S HN 0.182 nan 8.310 nan 0.000 0.536 417 V N 1.926 121.878 119.914 0.063 0.000 2.332 417 V HA -0.142 3.978 4.120 0.000 0.000 0.248 417 V C 2.038 178.182 176.094 0.084 0.000 1.055 417 V CA 1.911 64.284 62.300 0.123 0.000 1.038 417 V CB -0.920 31.088 31.823 0.310 0.000 0.651 417 V HN 0.837 nan 8.190 nan 0.000 0.450 418 L N 0.408 121.676 121.223 0.075 0.000 2.012 418 L HA -0.145 4.195 4.340 0.000 0.000 0.210 418 L C 2.656 179.504 176.870 -0.036 0.000 1.073 418 L CA 2.448 57.310 54.840 0.037 0.000 0.748 418 L CB -1.384 40.693 42.059 0.029 0.000 0.891 418 L HN 0.414 nan 8.230 nan 0.000 0.431 419 R N 0.083 120.543 120.500 -0.068 0.000 2.139 419 R HA -0.142 4.198 4.340 0.000 0.000 0.243 419 R C 1.967 178.223 176.300 -0.073 0.000 1.145 419 R CA 1.602 57.624 56.100 -0.130 0.000 0.976 419 R CB -1.019 29.231 30.300 -0.083 0.000 0.866 419 R HN 0.371 nan 8.270 nan 0.000 0.449 420 G N -1.063 107.728 108.800 -0.016 0.000 2.985 420 G HA2 0.107 4.067 3.960 0.000 0.000 0.209 420 G HA3 0.107 4.067 3.960 0.000 0.000 0.209 420 G C -0.179 174.731 174.900 0.015 0.000 1.165 420 G CA -0.304 44.803 45.100 0.011 0.000 0.776 420 G HN 0.105 nan 8.290 nan 0.000 0.541 421 L N 0.830 122.056 121.223 0.004 0.000 2.399 421 L HA 0.455 4.796 4.340 0.000 0.000 0.266 421 L C -2.098 174.776 176.870 0.007 0.000 1.114 421 L CA -2.469 52.377 54.840 0.011 0.000 0.804 421 L CB 1.453 43.523 42.059 0.018 0.000 1.146 421 L HN -0.148 nan 8.230 nan 0.000 0.451 422 P HA 0.166 nan 4.420 nan 0.000 0.280 422 P C 1.142 178.458 177.300 0.028 0.000 1.244 422 P CA -0.383 62.734 63.100 0.029 0.000 0.784 422 P CB 0.692 32.408 31.700 0.027 0.000 0.913 423 L N 1.869 123.120 121.223 0.046 0.000 2.064 423 L HA -0.305 4.035 4.340 0.000 0.000 0.216 423 L C 1.736 178.631 176.870 0.042 0.000 1.077 423 L CA 2.025 56.897 54.840 0.053 0.000 0.766 423 L CB -0.386 41.727 42.059 0.090 0.000 0.890 423 L HN 0.461 nan 8.230 nan 0.000 0.435 424 E N -0.989 119.232 120.200 0.034 0.000 2.150 424 E HA -0.162 4.189 4.350 0.000 0.000 0.193 424 E C 2.069 178.671 176.600 0.003 0.000 0.985 424 E CA 0.853 57.266 56.400 0.021 0.000 0.814 424 E CB -0.185 29.526 29.700 0.018 0.000 0.752 424 E HN 0.282 nan 8.360 nan 0.000 0.466 425 V N 0.855 120.767 119.914 -0.003 0.000 2.427 425 V HA -0.223 3.897 4.120 0.000 0.000 0.248 425 V C 2.073 178.137 176.094 -0.050 0.000 1.051 425 V CA 1.403 63.684 62.300 -0.032 0.000 1.048 425 V CB -0.382 31.424 31.823 -0.027 0.000 0.666 425 V HN 0.282 nan 8.190 nan 0.000 0.456 426 I N 0.877 121.452 120.570 0.008 0.000 2.202 426 I HA -0.203 3.967 4.170 0.000 0.000 0.242 426 I C 2.703 178.883 176.117 0.105 0.000 1.091 426 I CA 1.751 63.100 61.300 0.083 0.000 1.368 426 I CB -0.568 37.510 38.000 0.130 0.000 1.058 426 I HN 0.463 nan 8.210 nan 0.000 0.410 427 S N 1.016 116.758 115.700 0.070 0.000 2.356 427 S HA -0.164 4.306 4.470 0.000 0.000 0.223 427 S C 1.764 176.378 174.600 0.024 0.000 1.032 427 S CA 1.236 59.476 58.200 0.066 0.000 1.005 427 S CB -0.675 62.554 63.200 0.049 0.000 0.867 427 S HN 0.431 nan 8.310 nan 0.000 0.449 428 N N 1.948 120.638 118.700 -0.017 0.000 2.309 428 N HA -0.002 4.738 4.740 0.000 0.000 0.182 428 N C 1.907 177.353 175.510 -0.107 0.000 1.018 428 N CA 1.164 54.187 53.050 -0.045 0.000 0.876 428 N CB -0.685 37.776 38.487 -0.043 0.000 0.972 428 N HN 0.625 nan 8.380 nan 0.000 0.434 429 G N -0.145 108.531 108.800 -0.207 0.000 2.404 429 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 429 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 429 G C 0.842 175.471 174.900 -0.452 0.000 1.174 429 G CA 0.535 45.379 45.100 -0.427 0.000 0.780 429 G HN 0.307 nan 8.290 nan 0.000 0.537 430 Y N -0.174 120.119 120.300 -0.012 0.000 2.457 430 Y HA 0.319 4.869 4.550 0.000 0.000 0.263 430 Y C 1.035 176.930 175.900 -0.009 0.000 1.164 430 Y CA -0.471 57.621 58.100 -0.012 0.000 1.274 430 Y CB 0.000 38.453 38.460 -0.012 0.000 1.097 430 Y HN 0.219 nan 8.280 nan 0.000 0.523 431 Q N 0.938 120.782 119.800 0.073 0.000 2.448 431 Q HA -0.194 4.147 4.340 0.000 0.000 0.357 431 Q C -0.729 175.317 176.000 0.075 0.000 1.443 431 Q CA 0.735 56.569 55.803 0.051 0.000 0.996 431 Q CB -1.712 27.046 28.738 0.033 0.000 1.180 431 Q HN 0.679 nan 8.270 nan 0.000 0.338 432 I N -3.642 116.978 120.570 0.084 0.000 3.095 432 I HA 0.701 4.871 4.170 0.000 0.000 0.310 432 I C 0.395 176.546 176.117 0.055 0.000 1.196 432 I CA -1.030 60.313 61.300 0.071 0.000 0.985 432 I CB 1.901 39.951 38.000 0.083 0.000 1.250 432 I HN 0.127 nan 8.210 nan 0.000 0.446 433 S N 2.173 117.899 115.700 0.043 0.000 2.572 433 S HA 0.055 4.525 4.470 0.000 0.000 0.262 433 S C 0.872 175.499 174.600 0.046 0.000 1.375 433 S CA -0.197 58.026 58.200 0.038 0.000 0.996 433 S CB 0.602 63.820 63.200 0.031 0.000 0.892 433 S HN 0.710 nan 8.310 nan 0.000 0.562 434 L N 1.464 122.713 121.223 0.043 0.000 2.240 434 L HA 0.119 4.459 4.340 0.000 0.000 0.211 434 L C 2.278 179.185 176.870 0.061 0.000 1.106 434 L CA 1.729 56.600 54.840 0.051 0.000 0.793 434 L CB -1.708 40.377 42.059 0.044 0.000 0.927 434 L HN 0.802 nan 8.230 nan 0.000 0.446 435 E N -0.303 119.927 120.200 0.051 0.000 2.076 435 E HA -0.139 4.211 4.350 0.000 0.000 0.190 435 E C 1.972 178.606 176.600 0.057 0.000 0.979 435 E CA 0.877 57.309 56.400 0.054 0.000 0.807 435 E CB -0.065 29.658 29.700 0.038 0.000 0.761 435 E HN 0.459 nan 8.360 nan 0.000 0.454 436 E N 0.991 121.217 120.200 0.044 0.000 2.077 436 E HA -0.190 4.160 4.350 0.000 0.000 0.193 436 E C 2.163 178.786 176.600 0.038 0.000 0.989 436 E CA 0.985 57.406 56.400 0.035 0.000 0.800 436 E CB -0.249 29.466 29.700 0.025 0.000 0.746 436 E HN 0.273 nan 8.360 nan 0.000 0.452 437 A N 2.070 124.922 122.820 0.053 0.000 1.917 437 A HA -0.255 4.065 4.320 0.000 0.000 0.219 437 A C 2.166 179.784 177.584 0.055 0.000 1.182 437 A CA 1.599 53.670 52.037 0.057 0.000 0.633 437 A CB -0.578 18.467 19.000 0.076 0.000 0.819 437 A HN 0.077 nan 8.150 nan 0.000 0.448 438 R N -0.162 120.403 120.500 0.108 0.000 2.083 438 R HA -0.179 4.161 4.340 0.000 0.000 0.237 438 R C 2.412 178.842 176.300 0.216 0.000 1.137 438 R CA 1.805 58.037 56.100 0.220 0.000 0.951 438 R CB -0.333 30.096 30.300 0.214 0.000 0.851 438 R HN 0.631 nan 8.270 nan 0.000 0.434 439 R N 0.132 120.704 120.500 0.119 0.000 2.070 439 R HA -0.123 4.217 4.340 0.000 0.000 0.232 439 R C 2.399 178.723 176.300 0.041 0.000 1.138 439 R CA 1.830 57.982 56.100 0.088 0.000 0.936 439 R CB -1.087 29.241 30.300 0.047 0.000 0.839 439 R HN 0.308 nan 8.270 nan 0.000 0.429 440 V N 0.451 120.362 119.914 -0.005 0.000 2.568 440 V HA -0.218 3.902 4.120 0.000 0.000 0.253 440 V C 2.098 178.140 176.094 -0.087 0.000 1.072 440 V CA 1.972 64.241 62.300 -0.051 0.000 1.084 440 V CB -0.472 31.298 31.823 -0.090 0.000 0.676 440 V HN 0.267 nan 8.190 nan 0.000 0.469 441 K N -1.284 119.031 120.400 -0.143 0.000 2.166 441 K HA 0.109 4.430 4.320 0.000 0.000 0.201 441 K C 1.678 177.997 176.600 -0.469 0.000 1.052 441 K CA 1.378 57.442 56.287 -0.371 0.000 0.969 441 K CB -0.000 32.149 32.500 -0.586 0.000 0.761 441 K HN 0.565 nan 8.250 nan 0.000 0.459 442 F N 0.241 120.201 119.950 0.017 0.000 2.712 442 F HA 0.234 4.761 4.527 0.000 0.000 0.297 442 F C 1.555 177.363 175.800 0.012 0.000 1.114 442 F CA -0.205 57.805 58.000 0.015 0.000 1.305 442 F CB -0.214 38.794 39.000 0.015 0.000 1.086 442 F HN 0.008 nan 8.300 nan 0.000 0.599 443 N N 0.156 118.952 118.700 0.160 0.000 2.018 443 N HA -0.130 4.610 4.740 0.000 0.000 0.196 443 N C 0.249 175.804 175.510 0.074 0.000 1.043 443 N CA 1.604 54.713 53.050 0.099 0.000 0.856 443 N CB -0.460 38.063 38.487 0.061 0.000 1.042 443 N HN 0.061 nan 8.380 nan 0.000 0.423 444 T N 2.402 116.988 114.554 0.053 0.000 2.751 444 T HA 0.087 4.437 4.350 0.000 0.000 0.279 444 T C 1.489 176.223 174.700 0.057 0.000 0.941 444 T CA 0.027 62.154 62.100 0.045 0.000 1.192 444 T CB 0.116 69.000 68.868 0.027 0.000 0.883 444 T HN 0.223 nan 8.240 nan 0.000 0.534 445 I N 0.181 120.787 120.570 0.060 0.000 2.852 445 I HA 0.083 4.253 4.170 0.000 0.000 0.264 445 I C 1.209 177.359 176.117 0.056 0.000 1.179 445 I CA -0.118 61.221 61.300 0.064 0.000 1.480 445 I CB -0.368 37.667 38.000 0.058 0.000 1.111 445 I HN 0.499 nan 8.210 nan 0.000 0.441 446 E N 2.006 122.238 120.200 0.053 0.000 2.392 446 E HA 0.120 4.470 4.350 0.000 0.000 0.259 446 E C 0.175 176.799 176.600 0.039 0.000 1.108 446 E CA -0.128 56.302 56.400 0.049 0.000 0.916 446 E CB 1.058 30.791 29.700 0.055 0.000 0.989 446 E HN -0.053 nan 8.360 nan 0.000 0.432 447 T N 0.688 115.263 114.554 0.036 0.000 2.901 447 T HA -0.001 4.349 4.350 0.000 0.000 0.252 447 T C 1.129 175.842 174.700 0.021 0.000 1.035 447 T CA 1.430 63.546 62.100 0.027 0.000 1.142 447 T CB 0.120 69.004 68.868 0.027 0.000 0.869 447 T HN 0.552 nan 8.240 nan 0.000 0.442 448 T N 0.117 114.689 114.554 0.031 0.000 3.051 448 T HA 0.438 4.788 4.350 0.000 0.000 0.254 448 T C -0.119 174.607 174.700 0.043 0.000 0.916 448 T CA -0.143 61.977 62.100 0.033 0.000 0.894 448 T CB 0.632 69.525 68.868 0.042 0.000 1.251 448 T HN 0.067 nan 8.240 nan 0.000 0.517 449 L N 1.310 122.559 121.223 0.044 0.000 2.365 449 L HA 0.762 5.102 4.340 0.000 0.000 0.273 449 L C -0.344 176.535 176.870 0.014 0.000 1.000 449 L CA -0.460 54.400 54.840 0.034 0.000 0.819 449 L CB 2.310 44.395 42.059 0.042 0.000 1.284 449 L HN 0.028 nan 8.230 nan 0.000 0.418 450 T N -0.285 114.265 114.554 -0.007 0.000 2.754 450 T HA 0.446 4.797 4.350 0.000 0.000 0.296 450 T C -0.877 173.795 174.700 -0.047 0.000 1.205 450 T CA -0.489 61.619 62.100 0.013 0.000 1.009 450 T CB 1.310 70.208 68.868 0.051 0.000 1.368 450 T HN 0.498 nan 8.240 nan 0.000 0.509 451 H N 0.456 119.537 119.070 0.018 0.000 2.500 451 H HA 0.703 5.259 4.556 0.000 0.000 0.351 451 H C -0.005 175.325 175.328 0.004 0.000 1.281 451 H CA -0.080 55.975 56.048 0.013 0.000 1.368 451 H CB 1.528 31.296 29.762 0.010 0.000 1.616 451 H HN 0.730 nan 8.280 nan 0.000 0.591 452 S N 0.009 115.790 115.700 0.136 0.000 2.614 452 S HA 0.301 4.771 4.470 0.000 0.000 0.280 452 S C -1.575 173.050 174.600 0.043 0.000 1.111 452 S CA -0.989 57.249 58.200 0.063 0.000 0.847 452 S CB 1.298 64.514 63.200 0.026 0.000 1.079 452 S HN 0.503 nan 8.310 nan 0.000 0.452 453 S N 0.611 116.322 115.700 0.018 0.000 2.557 453 S HA 0.991 5.461 4.470 0.000 0.000 0.291 453 S C 0.330 174.918 174.600 -0.020 0.000 1.116 453 S CA -0.104 58.098 58.200 0.003 0.000 0.992 453 S CB 1.283 64.486 63.200 0.006 0.000 1.028 453 S HN 1.749 nan 8.310 nan 0.000 0.484 454 G N 2.438 111.218 108.800 -0.034 0.000 2.498 454 G HA2 0.481 4.441 3.960 0.000 0.000 0.181 454 G HA3 0.481 4.441 3.960 0.000 0.000 0.181 454 G C -2.842 172.013 174.900 -0.075 0.000 1.169 454 G CA -0.583 44.485 45.100 -0.054 0.000 0.992 454 G HN 0.607 nan 8.290 nan 0.000 0.490 455 P HA 0.000 nan 4.420 nan 0.000 0.216 455 P CA 0.000 63.014 63.100 -0.144 0.000 0.800 455 P CB 0.000 31.564 31.700 -0.226 0.000 0.726