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 2xjs_1_A DATA FIRST_RESID 14 DATA SEQUENCE GLVPRGSHMS GATEAcLPAG QRKSGMNINF YQYSLKDSST YSNAAYMAYG DATA SEQUENCE YASKTKLGSV GGQTDISIDY NIPcVSSSGT FPcPQEDSYG NWGcKGMGAc DATA SEQUENCE SNSQGIAYWS TDLFGFYTTP TNVTLEMTGY FLPPQTGSYT FSFATVDDSA DATA SEQUENCE ILSVGGSIAF EccAQEQPPI TSTNFTINGI KPWDGSLPDN ITGTVYMYAG DATA SEQUENCE YYYPLKVVYS NAVSWGTLPI SVELPDGTTV SDNFEGYVYS FDDDLSQSNc DATA SEQUENCE TIPDPSIH 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.904 174.900 0.007 0.000 0.946 14 G CA 0.000 45.104 45.100 0.007 0.000 0.502 15 L N 1.131 122.357 121.223 0.005 0.000 2.137 15 L HA 0.039 4.379 4.340 -0.000 0.000 0.213 15 L C 1.363 178.237 176.870 0.006 0.000 1.085 15 L CA 2.609 57.452 54.840 0.005 0.000 0.760 15 L CB -0.235 41.825 42.059 0.002 0.000 0.893 15 L HN 0.894 nan 8.230 nan 0.000 0.434 16 V N -4.742 115.175 119.914 0.005 0.000 3.040 16 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 16 V C -2.447 173.651 176.094 0.007 0.000 1.115 16 V CA -1.721 60.582 62.300 0.005 0.000 0.998 16 V CB 0.824 32.646 31.823 -0.002 0.000 1.042 16 V HN 0.041 nan 8.190 nan 0.000 0.433 17 P HA 0.361 nan 4.420 nan 0.000 0.272 17 P C 0.573 177.873 177.300 -0.000 0.000 1.223 17 P CA 0.061 63.167 63.100 0.011 0.000 0.784 17 P CB 1.159 32.870 31.700 0.017 0.000 0.923 18 R N 1.454 121.954 120.500 0.000 0.000 2.193 18 R HA 0.260 4.600 4.340 -0.000 0.000 0.213 18 R C 1.348 177.640 176.300 -0.012 0.000 1.055 18 R CA 1.047 57.143 56.100 -0.005 0.000 0.995 18 R CB -1.415 28.883 30.300 -0.003 0.000 0.893 18 R HN 1.083 nan 8.270 nan 0.000 0.459 19 G N -0.868 107.922 108.800 -0.016 0.000 2.692 19 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 19 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 19 G C -0.174 174.716 174.900 -0.016 0.000 1.243 19 G CA -0.315 44.770 45.100 -0.025 0.000 0.782 19 G HN 0.868 nan 8.290 nan 0.000 0.625 20 S N 1.078 116.771 115.700 -0.012 0.000 2.558 20 S HA 0.519 4.989 4.470 -0.000 0.000 0.288 20 S C 1.226 175.820 174.600 -0.011 0.000 1.318 20 S CA 0.625 58.820 58.200 -0.009 0.000 1.056 20 S CB 0.382 63.589 63.200 0.011 0.000 0.853 20 S HN 1.965 nan 8.310 nan 0.000 0.505 21 H N -0.426 118.636 119.070 -0.014 0.000 2.928 21 H HA 0.463 5.019 4.556 -0.000 0.000 0.338 21 H C 1.359 176.683 175.328 -0.007 0.000 1.047 21 H CA -0.032 56.010 56.048 -0.011 0.000 1.435 21 H CB -0.616 29.138 29.762 -0.012 0.000 1.428 21 H HN 1.829 nan 8.280 nan 0.000 0.590 22 M N 2.268 121.864 119.600 -0.007 0.000 2.212 22 M HA -0.062 4.418 4.480 -0.000 0.000 0.193 22 M C 1.686 177.984 176.300 -0.005 0.000 0.493 22 M CA 1.781 57.078 55.300 -0.006 0.000 0.427 22 M CB -2.774 29.823 32.600 -0.005 0.000 1.120 22 M HN 2.902 nan 8.290 nan 0.000 0.929 23 S N -2.711 112.986 115.700 -0.006 0.000 3.491 23 S HA 0.029 4.499 4.470 -0.000 0.000 0.371 23 S C 1.613 176.215 174.600 0.003 0.000 0.980 23 S CA 1.260 59.457 58.200 -0.005 0.000 1.204 23 S CB -2.205 60.990 63.200 -0.009 0.000 0.915 23 S HN 2.700 nan 8.310 nan 0.000 0.482 24 G N 0.171 108.976 108.800 0.009 0.000 2.744 24 G HA2 0.418 4.377 3.960 -0.000 0.000 0.211 24 G HA3 0.418 4.377 3.960 -0.000 0.000 0.211 24 G C 0.658 175.585 174.900 0.046 0.000 1.143 24 G CA 0.283 45.394 45.100 0.019 0.000 0.788 24 G HN 1.558 nan 8.290 nan 0.000 0.534 25 A N 0.391 123.245 122.820 0.058 0.000 2.462 25 A HA 0.498 4.817 4.320 -0.000 0.000 0.243 25 A C 0.711 178.365 177.584 0.116 0.000 1.076 25 A CA 0.034 52.144 52.037 0.121 0.000 0.773 25 A CB 0.131 19.197 19.000 0.109 0.000 1.010 25 A HN 0.141 nan 8.150 nan 0.000 0.493 26 T N 2.258 116.929 114.554 0.194 0.000 2.870 26 T HA 0.175 4.525 4.350 -0.000 0.000 0.300 26 T C 0.428 175.222 174.700 0.157 0.000 0.989 26 T CA 0.145 62.361 62.100 0.193 0.000 1.139 26 T CB 0.297 69.332 68.868 0.278 0.000 0.920 26 T HN 0.724 nan 8.240 nan 0.000 0.537 27 E N 1.364 121.594 120.200 0.049 0.000 2.384 27 E HA 0.414 4.764 4.350 -0.000 0.000 0.266 27 E C -0.171 176.346 176.600 -0.138 0.000 1.012 27 E CA -0.492 55.879 56.400 -0.049 0.000 0.901 27 E CB 0.405 30.074 29.700 -0.051 0.000 0.967 27 E HN 0.737 nan 8.360 nan 0.000 0.435 28 A N 3.245 125.895 122.820 -0.284 0.000 2.486 28 A HA 0.752 5.072 4.320 -0.000 0.000 0.277 28 A C -1.257 176.214 177.584 -0.188 0.000 1.282 28 A CA -0.665 51.102 52.037 -0.451 0.000 0.784 28 A CB 1.206 19.587 19.000 -1.032 0.000 1.350 28 A HN 0.744 nan 8.150 nan 0.000 0.454 29 c N -1.273 117.284 118.600 -0.073 0.000 3.173 29 c HA 0.678 5.247 4.570 -0.000 0.000 0.310 29 c C -0.734 173.372 174.090 0.026 0.000 1.306 29 c CA -0.502 55.826 56.329 -0.002 0.000 1.426 29 c CB 0.895 43.459 42.510 0.090 0.000 1.800 29 c HN 0.674 nan 8.230 nan 0.000 0.470 30 L N 2.092 123.272 121.223 -0.072 0.000 2.529 30 L HA 0.309 4.649 4.340 -0.000 0.000 0.246 30 L C -2.608 174.077 176.870 -0.308 0.000 1.394 30 L CA -1.138 53.638 54.840 -0.108 0.000 0.906 30 L CB 0.793 42.825 42.059 -0.045 0.000 1.170 30 L HN 0.389 nan 8.230 nan 0.000 0.501 31 P HA 0.074 nan 4.420 nan 0.000 0.268 31 P C 0.375 177.269 177.300 -0.677 0.000 1.204 31 P CA 0.032 62.618 63.100 -0.856 0.000 0.768 31 P CB 1.402 32.039 31.700 -1.771 0.000 0.842 32 A N 3.189 125.788 122.820 -0.368 0.000 2.267 32 A HA 0.338 4.658 4.320 -0.000 0.000 0.213 32 A C 1.240 178.765 177.584 -0.100 0.000 1.192 32 A CA 0.686 52.610 52.037 -0.188 0.000 0.851 32 A CB -0.611 18.322 19.000 -0.112 0.000 0.881 32 A HN 0.601 nan 8.150 nan 0.000 0.494 33 G N -0.899 107.850 108.800 -0.084 0.000 2.535 33 G HA2 0.395 4.354 3.960 -0.000 0.000 0.282 33 G HA3 0.395 4.354 3.960 -0.000 0.000 0.282 33 G C -0.135 174.882 174.900 0.194 0.000 1.350 33 G CA -0.378 44.763 45.100 0.069 0.000 1.039 33 G HN 0.240 nan 8.290 nan 0.000 0.509 34 Q N -0.105 119.776 119.800 0.135 0.000 2.281 34 Q HA 0.187 4.527 4.340 -0.000 0.000 0.267 34 Q C 0.537 176.503 176.000 -0.057 0.000 1.053 34 Q CA 0.043 55.880 55.803 0.056 0.000 0.905 34 Q CB 0.289 29.037 28.738 0.018 0.000 1.195 34 Q HN 0.437 nan 8.270 nan 0.000 0.398 35 R N 3.479 123.862 120.500 -0.196 0.000 2.490 35 R HA 0.250 4.590 4.340 -0.000 0.000 0.280 35 R C -0.680 175.426 176.300 -0.323 0.000 1.077 35 R CA -0.100 55.596 56.100 -0.674 0.000 1.065 35 R CB 0.546 30.509 30.300 -0.562 0.000 1.003 35 R HN 0.569 nan 8.270 nan 0.000 0.470 36 K N 1.614 121.836 120.400 -0.296 0.000 2.324 36 K HA 0.182 4.501 4.320 -0.000 0.000 0.253 36 K C -0.776 175.862 176.600 0.064 0.000 0.932 36 K CA -0.608 55.636 56.287 -0.072 0.000 0.799 36 K CB 2.162 34.618 32.500 -0.074 0.000 1.154 36 K HN 0.418 nan 8.250 nan 0.000 0.425 37 S N 1.628 117.382 115.700 0.090 0.000 2.533 37 S HA 0.503 4.972 4.470 -0.000 0.000 0.282 37 S C 0.270 174.836 174.600 -0.057 0.000 1.304 37 S CA 0.947 59.154 58.200 0.013 0.000 1.063 37 S CB -0.107 63.105 63.200 0.018 0.000 0.881 37 S HN 0.843 nan 8.310 nan 0.000 0.493 38 G N 4.135 112.847 108.800 -0.148 0.000 2.661 38 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.685 38 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.685 38 G C -0.811 174.077 174.900 -0.020 0.000 1.298 38 G CA -0.571 44.490 45.100 -0.063 0.000 0.855 38 G HN 0.707 nan 8.290 nan 0.000 0.560 39 M N 0.552 120.137 119.600 -0.026 0.000 2.409 39 M HA 0.388 4.868 4.480 -0.000 0.000 0.329 39 M C 0.448 176.687 176.300 -0.101 0.000 1.180 39 M CA -1.000 54.271 55.300 -0.048 0.000 1.053 39 M CB 1.320 33.864 32.600 -0.094 0.000 1.586 39 M HN 0.722 nan 8.290 nan 0.000 0.461 40 N N 1.794 120.427 118.700 -0.112 0.000 2.499 40 N HA 0.444 5.184 4.740 -0.000 0.000 0.281 40 N C -1.534 173.824 175.510 -0.254 0.000 1.098 40 N CA -0.303 52.656 53.050 -0.151 0.000 0.979 40 N CB 0.773 39.188 38.487 -0.120 0.000 1.121 40 N HN 0.432 nan 8.380 nan 0.000 0.466 41 I N 2.463 122.835 120.570 -0.331 0.000 2.410 41 I HA 0.337 4.506 4.170 -0.000 0.000 0.286 41 I C -0.638 175.174 176.117 -0.507 0.000 1.009 41 I CA -0.773 60.205 61.300 -0.538 0.000 1.111 41 I CB 0.895 38.380 38.000 -0.859 0.000 1.262 41 I HN 0.508 nan 8.210 nan 0.000 0.443 42 N N 5.808 124.225 118.700 -0.472 0.000 2.443 42 N HA 0.571 5.311 4.740 -0.000 0.000 0.295 42 N C -1.067 174.043 175.510 -0.667 0.000 1.076 42 N CA -0.207 52.578 53.050 -0.442 0.000 0.919 42 N CB 1.790 40.151 38.487 -0.209 0.000 1.176 42 N HN 0.265 nan 8.380 nan 0.000 0.487 43 F N 1.517 121.112 119.950 -0.593 0.000 2.495 43 F HA 0.456 4.982 4.527 -0.000 0.000 0.327 43 F C -0.391 175.093 175.800 -0.528 0.000 1.103 43 F CA -0.696 57.072 58.000 -0.387 0.000 0.949 43 F CB 1.132 39.948 39.000 -0.307 0.000 1.142 43 F HN 0.315 nan 8.300 nan 0.000 0.457 44 Y N 0.563 120.993 120.300 0.217 0.000 2.545 44 Y HA 0.307 4.856 4.550 -0.000 0.000 0.348 44 Y C -0.182 175.852 175.900 0.225 0.000 1.002 44 Y CA -1.313 56.912 58.100 0.209 0.000 1.039 44 Y CB 1.344 39.937 38.460 0.222 0.000 1.271 44 Y HN 0.410 nan 8.280 nan 0.000 0.467 45 Q N 2.205 122.210 119.800 0.342 0.000 2.330 45 Q HA 0.030 4.369 4.340 -0.000 0.000 0.279 45 Q C -1.892 174.276 176.000 0.280 0.000 1.024 45 Q CA 0.491 56.436 55.803 0.238 0.000 0.900 45 Q CB 0.481 29.313 28.738 0.158 0.000 1.221 45 Q HN 0.833 nan 8.270 nan 0.000 0.396 46 Y N 1.322 121.671 120.300 0.082 0.000 2.441 46 Y HA 0.244 4.794 4.550 -0.001 0.000 0.334 46 Y C -0.861 175.010 175.900 -0.049 0.000 1.061 46 Y CA -0.550 57.564 58.100 0.023 0.000 1.032 46 Y CB 1.778 40.262 38.460 0.040 0.000 1.266 46 Y HN 0.572 nan 8.280 nan 0.000 0.441 47 S N 5.776 121.144 115.700 -0.554 0.000 2.528 47 S HA 0.201 4.671 4.470 -0.000 0.000 0.277 47 S C -0.598 173.905 174.600 -0.161 0.000 1.297 47 S CA -0.545 57.470 58.200 -0.309 0.000 1.052 47 S CB 0.549 63.532 63.200 -0.361 0.000 0.917 47 S HN 0.652 nan 8.310 nan 0.000 0.492 48 L N 4.354 125.528 121.223 -0.081 0.000 2.601 48 L HA 0.027 4.367 4.340 -0.000 0.000 0.277 48 L C 0.807 177.645 176.870 -0.052 0.000 1.219 48 L CA 1.075 55.888 54.840 -0.045 0.000 0.915 48 L CB -0.423 41.595 42.059 -0.068 0.000 1.160 48 L HN 0.835 nan 8.230 nan 0.000 0.494 49 K N 1.244 121.636 120.400 -0.014 0.000 3.341 49 K HA -0.223 4.096 4.320 -0.000 0.000 0.305 49 K C -0.175 176.384 176.600 -0.067 0.000 1.270 49 K CA 1.137 57.411 56.287 -0.022 0.000 0.897 49 K CB -1.233 31.253 32.500 -0.022 0.000 1.264 49 K HN 0.812 nan 8.250 nan 0.000 0.468 50 D N 1.232 121.557 120.400 -0.125 0.000 2.359 50 D HA 0.082 4.722 4.640 -0.000 0.000 0.250 50 D C 0.634 176.763 176.300 -0.286 0.000 1.264 50 D CA 0.183 54.038 54.000 -0.241 0.000 0.911 50 D CB 0.612 41.117 40.800 -0.492 0.000 1.056 50 D HN 0.242 nan 8.370 nan 0.000 0.499 51 S N 1.389 116.976 115.700 -0.189 0.000 2.614 51 S HA 0.126 4.596 4.470 -0.000 0.000 0.230 51 S C 1.099 175.627 174.600 -0.120 0.000 0.952 51 S CA -0.409 57.700 58.200 -0.152 0.000 0.949 51 S CB 0.446 63.655 63.200 0.015 0.000 0.786 51 S HN 0.222 nan 8.310 nan 0.000 0.478 52 S N 1.196 116.794 115.700 -0.170 0.000 2.691 52 S HA 0.077 4.547 4.470 -0.000 0.000 0.241 52 S C 1.796 176.316 174.600 -0.133 0.000 1.077 52 S CA 0.472 58.660 58.200 -0.020 0.000 0.900 52 S CB -0.540 62.740 63.200 0.132 0.000 0.805 52 S HN 0.540 nan 8.310 nan 0.000 0.529 53 T N 2.648 117.051 114.554 -0.253 0.000 2.720 53 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 53 T C 1.542 176.055 174.700 -0.313 0.000 1.037 53 T CA 1.654 63.556 62.100 -0.329 0.000 1.144 53 T CB -0.497 68.022 68.868 -0.582 0.000 0.864 53 T HN 0.661 nan 8.240 nan 0.000 0.444 54 Y N 0.469 120.637 120.300 -0.220 0.000 2.502 54 Y HA 0.508 5.058 4.550 -0.001 0.000 0.295 54 Y C 1.703 177.455 175.900 -0.246 0.000 1.193 54 Y CA -1.221 56.766 58.100 -0.188 0.000 1.295 54 Y CB -1.194 37.099 38.460 -0.278 0.000 1.059 54 Y HN -0.007 nan 8.280 nan 0.000 0.514 55 S N -0.056 115.558 115.700 -0.143 0.000 2.575 55 S HA 0.020 4.490 4.470 -0.000 0.000 0.215 55 S C 0.383 174.743 174.600 -0.400 0.000 0.966 55 S CA -0.237 57.592 58.200 -0.618 0.000 0.911 55 S CB -0.493 61.723 63.200 -1.639 0.000 0.780 55 S HN 0.572 nan 8.310 nan 0.000 0.514 56 N N 0.775 119.463 118.700 -0.019 0.000 2.426 56 N HA 0.473 5.213 4.740 -0.000 0.000 0.275 56 N C 0.802 176.424 175.510 0.187 0.000 1.019 56 N CA -0.005 53.167 53.050 0.204 0.000 0.941 56 N CB 0.948 39.594 38.487 0.264 0.000 1.123 56 N HN 0.002 nan 8.380 nan 0.000 0.486 57 A N 3.544 126.492 122.820 0.212 0.000 1.933 57 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 57 A C 2.096 179.810 177.584 0.217 0.000 1.175 57 A CA 1.849 54.056 52.037 0.283 0.000 0.628 57 A CB -1.144 18.066 19.000 0.350 0.000 0.814 57 A HN 0.793 nan 8.150 nan 0.000 0.444 58 A N -1.443 121.425 122.820 0.080 0.000 1.902 58 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 58 A C 2.142 179.444 177.584 -0.470 0.000 1.181 58 A CA 1.688 53.579 52.037 -0.242 0.000 0.623 58 A CB -0.810 18.102 19.000 -0.147 0.000 0.818 58 A HN 0.763 nan 8.150 nan 0.000 0.443 59 Y N -0.084 120.094 120.300 -0.204 0.000 2.145 59 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 59 Y C 2.249 178.149 175.900 0.000 0.000 1.145 59 Y CA 2.190 60.214 58.100 -0.128 0.000 1.148 59 Y CB -0.173 38.289 38.460 0.002 0.000 0.981 59 Y HN 0.212 nan 8.280 nan 0.000 0.507 60 M N -0.224 119.384 119.600 0.013 0.000 2.319 60 M HA -0.019 4.461 4.480 -0.000 0.000 0.265 60 M C 2.337 178.709 176.300 0.119 0.000 1.068 60 M CA 1.307 56.593 55.300 -0.024 0.000 1.118 60 M CB -1.600 30.954 32.600 -0.077 0.000 1.395 60 M HN 0.482 nan 8.290 nan 0.000 0.435 61 A N -0.553 122.404 122.820 0.229 0.000 1.898 61 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 61 A C 1.545 179.325 177.584 0.327 0.000 1.183 61 A CA 1.650 53.931 52.037 0.406 0.000 0.622 61 A CB -0.308 18.966 19.000 0.457 0.000 0.824 61 A HN 0.625 nan 8.150 nan 0.000 0.444 62 Y N -5.529 114.719 120.300 -0.086 0.000 2.551 62 Y HA 0.348 4.897 4.550 -0.000 0.000 0.297 62 Y C 1.655 177.124 175.900 -0.719 0.000 0.968 62 Y CA -0.035 57.767 58.100 -0.497 0.000 1.039 62 Y CB -0.494 37.820 38.460 -0.244 0.000 1.418 62 Y HN 0.016 nan 8.280 nan 0.000 0.589 63 G N 1.529 109.822 108.800 -0.845 0.000 2.470 63 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 63 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 63 G C 1.245 175.840 174.900 -0.509 0.000 1.121 63 G CA 1.271 46.069 45.100 -0.504 0.000 0.766 63 G HN 0.730 nan 8.290 nan 0.000 0.553 64 Y N 0.071 119.869 120.300 -0.836 0.000 2.241 64 Y HA 0.081 4.630 4.550 -0.000 0.000 0.286 64 Y C 2.544 178.095 175.900 -0.582 0.000 1.166 64 Y CA 0.511 58.143 58.100 -0.780 0.000 1.203 64 Y CB -0.787 37.140 38.460 -0.889 0.000 0.977 64 Y HN 0.146 nan 8.280 nan 0.000 0.529 65 A N -0.131 122.074 122.820 -1.025 0.000 2.235 65 A HA 0.037 4.357 4.320 -0.000 0.000 0.208 65 A C 2.056 179.518 177.584 -0.204 0.000 1.172 65 A CA 0.901 52.515 52.037 -0.706 0.000 0.786 65 A CB -0.749 17.869 19.000 -0.637 0.000 0.804 65 A HN 0.459 nan 8.150 nan 0.000 0.479 66 S N 0.064 115.672 115.700 -0.153 0.000 2.527 66 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 66 S C 0.857 175.493 174.600 0.059 0.000 0.985 66 S CA 0.291 58.482 58.200 -0.015 0.000 0.921 66 S CB 0.071 63.271 63.200 0.000 0.000 0.772 66 S HN 0.441 nan 8.310 nan 0.000 0.529 67 K N 1.850 122.313 120.400 0.104 0.000 2.109 67 K HA 0.310 4.630 4.320 -0.000 0.000 0.243 67 K C 0.153 176.892 176.600 0.232 0.000 1.006 67 K CA -0.208 56.180 56.287 0.170 0.000 0.917 67 K CB -0.083 32.553 32.500 0.226 0.000 1.081 67 K HN -0.067 nan 8.250 nan 0.000 0.468 68 T N 1.950 116.622 114.554 0.198 0.000 2.902 68 T HA -0.019 4.331 4.350 -0.000 0.000 0.301 68 T C 0.507 175.352 174.700 0.242 0.000 1.012 68 T CA 0.264 62.475 62.100 0.185 0.000 1.151 68 T CB 0.204 69.149 68.868 0.129 0.000 0.946 68 T HN 0.264 nan 8.240 nan 0.000 0.542 69 K N 3.553 124.063 120.400 0.183 0.000 2.312 69 K HA 0.220 4.540 4.320 -0.000 0.000 0.287 69 K C 0.798 177.404 176.600 0.010 0.000 1.062 69 K CA -0.418 55.869 56.287 -0.000 0.000 0.934 69 K CB 0.284 32.762 32.500 -0.037 0.000 1.027 69 K HN 0.556 nan 8.250 nan 0.000 0.478 70 L N 2.912 124.136 121.223 0.003 0.000 2.249 70 L HA 0.219 4.559 4.340 -0.000 0.000 0.207 70 L C 1.192 178.181 176.870 0.199 0.000 1.090 70 L CA 0.549 55.474 54.840 0.141 0.000 0.802 70 L CB -0.045 42.154 42.059 0.234 0.000 0.947 70 L HN 0.987 nan 8.230 nan 0.000 0.453 71 G N -0.803 107.991 108.800 -0.009 0.000 2.351 71 G HA2 0.318 4.278 3.960 -0.000 0.000 0.279 71 G HA3 0.318 4.278 3.960 -0.000 0.000 0.279 71 G C -1.501 173.198 174.900 -0.335 0.000 1.297 71 G CA 0.003 45.056 45.100 -0.078 0.000 0.886 71 G HN 0.150 nan 8.290 nan 0.000 0.493 72 S N -2.357 113.137 115.700 -0.344 0.000 2.567 72 S HA 0.831 5.301 4.470 -0.000 0.000 0.270 72 S C -1.571 172.973 174.600 -0.095 0.000 1.152 72 S CA -0.024 58.052 58.200 -0.206 0.000 0.835 72 S CB 1.632 64.753 63.200 -0.132 0.000 1.115 72 S HN 2.269 nan 8.310 nan 0.000 0.459 73 V N 0.471 120.375 119.914 -0.017 0.000 2.925 73 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 73 V C 0.179 176.260 176.094 -0.022 0.000 1.104 73 V CA 0.375 62.705 62.300 0.050 0.000 0.954 73 V CB 1.791 33.721 31.823 0.178 0.000 1.022 73 V HN 1.583 nan 8.190 nan 0.000 0.427 74 G N 2.047 110.849 108.800 0.003 0.000 2.644 74 G HA2 0.605 4.565 3.960 -0.000 0.000 0.307 74 G HA3 0.605 4.565 3.960 -0.000 0.000 0.307 74 G C 0.673 175.574 174.900 0.001 0.000 1.250 74 G CA -0.383 44.705 45.100 -0.020 0.000 0.996 74 G HN 2.158 nan 8.290 nan 0.000 0.489 75 G N -0.888 107.907 108.800 -0.008 0.000 2.176 75 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.252 75 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.252 75 G C 0.228 175.144 174.900 0.027 0.000 1.024 75 G CA 0.237 45.343 45.100 0.010 0.000 0.755 75 G HN 0.615 nan 8.290 nan 0.000 0.507 76 Q N 0.168 119.975 119.800 0.011 0.000 2.296 76 Q HA 0.482 4.822 4.340 -0.000 0.000 0.257 76 Q C 1.432 177.475 176.000 0.072 0.000 0.942 76 Q CA 0.547 56.389 55.803 0.066 0.000 0.939 76 Q CB 1.348 30.091 28.738 0.009 0.000 1.198 76 Q HN 0.587 nan 8.270 nan 0.000 0.429 77 T N -2.700 111.926 114.554 0.120 0.000 2.990 77 T HA 0.111 4.460 4.350 -0.000 0.000 0.249 77 T C 0.192 175.023 174.700 0.218 0.000 1.039 77 T CA -0.095 62.089 62.100 0.140 0.000 1.036 77 T CB 0.420 69.351 68.868 0.105 0.000 0.994 77 T HN 0.230 nan 8.240 nan 0.000 0.489 78 D N 2.149 122.682 120.400 0.221 0.000 2.396 78 D HA 0.345 4.985 4.640 -0.000 0.000 0.225 78 D C 0.963 177.433 176.300 0.284 0.000 1.121 78 D CA -0.295 53.839 54.000 0.224 0.000 0.853 78 D CB 1.402 42.294 40.800 0.153 0.000 1.043 78 D HN 0.573 nan 8.370 nan 0.000 0.500 79 I N -1.593 119.130 120.570 0.254 0.000 4.082 79 I HA 0.190 4.360 4.170 -0.000 0.000 0.337 79 I C 0.503 176.728 176.117 0.179 0.000 1.352 79 I CA -0.330 61.135 61.300 0.275 0.000 1.097 79 I CB 0.460 38.481 38.000 0.035 0.000 1.048 79 I HN -0.138 nan 8.210 nan 0.000 0.393 80 S N 2.318 118.076 115.700 0.097 0.000 2.585 80 S HA 0.443 4.913 4.470 -0.000 0.000 0.273 80 S C 0.086 174.619 174.600 -0.111 0.000 1.339 80 S CA -0.148 58.059 58.200 0.010 0.000 1.028 80 S CB 1.131 64.357 63.200 0.043 0.000 0.906 80 S HN 0.146 nan 8.310 nan 0.000 0.528 81 I N 2.693 123.152 120.570 -0.185 0.000 2.354 81 I HA 0.382 4.551 4.170 -0.000 0.000 0.292 81 I C -0.217 175.812 176.117 -0.147 0.000 0.989 81 I CA -0.410 60.729 61.300 -0.268 0.000 1.188 81 I CB 1.271 38.941 38.000 -0.550 0.000 1.342 81 I HN 0.556 nan 8.210 nan 0.000 0.457 82 D N 5.881 126.237 120.400 -0.073 0.000 2.586 82 D HA 0.112 4.752 4.640 -0.000 0.000 0.254 82 D C -1.315 175.029 176.300 0.073 0.000 1.248 82 D CA -0.288 53.716 54.000 0.006 0.000 0.843 82 D CB 0.320 41.118 40.800 -0.002 0.000 1.332 82 D HN 0.308 nan 8.370 nan 0.000 0.523 83 Y N 2.198 122.504 120.300 0.010 0.000 2.326 83 Y HA 0.575 5.125 4.550 -0.000 0.000 0.337 83 Y C -0.908 175.047 175.900 0.093 0.000 1.023 83 Y CA -0.663 57.450 58.100 0.022 0.000 1.143 83 Y CB 0.666 39.129 38.460 0.006 0.000 1.183 83 Y HN 0.067 nan 8.280 nan 0.000 0.485 84 N N 7.282 125.528 118.700 -0.756 0.000 2.342 84 N HA 0.319 5.059 4.740 -0.000 0.000 0.293 84 N C -0.553 174.285 175.510 -1.120 0.000 1.026 84 N CA -0.567 52.120 53.050 -0.606 0.000 0.857 84 N CB 1.888 40.333 38.487 -0.069 0.000 1.256 84 N HN 0.794 nan 8.380 nan 0.000 0.484 85 I N -0.812 119.026 120.570 -1.220 0.000 2.938 85 I HA 0.407 4.576 4.170 -0.000 0.000 0.285 85 I C -2.196 173.617 176.117 -0.507 0.000 1.182 85 I CA -1.676 59.077 61.300 -0.912 0.000 1.388 85 I CB 0.015 37.424 38.000 -0.985 0.000 1.390 85 I HN 0.199 nan 8.210 nan 0.000 0.600 86 P HA 0.069 nan 4.420 nan 0.000 0.271 86 P C -0.996 176.277 177.300 -0.044 0.000 1.218 86 P CA -0.468 62.477 63.100 -0.259 0.000 0.780 86 P CB 0.620 32.122 31.700 -0.330 0.000 0.901 87 c N 4.387 122.991 118.600 0.006 0.000 2.271 87 c HA 0.364 4.934 4.570 -0.000 0.000 0.323 87 c C -0.167 173.869 174.090 -0.089 0.000 1.245 87 c CA -0.506 55.753 56.329 -0.116 0.000 1.548 87 c CB -0.789 41.588 42.510 -0.221 0.000 2.214 87 c HN 0.314 nan 8.230 nan 0.000 0.477 88 V N 7.758 127.616 119.914 -0.094 0.000 2.370 88 V HA 0.345 4.464 4.120 -0.000 0.000 0.257 88 V C 0.749 176.795 176.094 -0.080 0.000 1.064 88 V CA 0.414 62.683 62.300 -0.053 0.000 0.975 88 V CB 0.177 31.995 31.823 -0.007 0.000 1.067 88 V HN 1.020 nan 8.190 nan 0.000 0.485 89 S N 2.923 118.605 115.700 -0.030 0.000 2.726 89 S HA 0.392 4.862 4.470 -0.000 0.000 0.308 89 S C 1.347 175.952 174.600 0.009 0.000 1.115 89 S CA 0.034 58.217 58.200 -0.029 0.000 0.965 89 S CB 1.798 65.004 63.200 0.011 0.000 1.145 89 S HN 0.763 nan 8.310 nan 0.000 0.532 90 S N 0.669 116.369 115.700 0.000 0.000 2.419 90 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 90 S C 1.544 176.169 174.600 0.042 0.000 1.019 90 S CA 1.232 59.439 58.200 0.012 0.000 0.982 90 S CB -1.014 62.186 63.200 0.001 0.000 0.789 90 S HN 1.248 nan 8.310 nan 0.000 0.490 91 S N -0.008 115.740 115.700 0.081 0.000 2.557 91 S HA 0.612 5.082 4.470 -0.000 0.000 0.223 91 S C 0.844 175.608 174.600 0.274 0.000 0.969 91 S CA 0.034 58.314 58.200 0.132 0.000 0.927 91 S CB -0.026 63.222 63.200 0.080 0.000 0.806 91 S HN 1.341 nan 8.310 nan 0.000 0.489 92 G N 0.208 109.140 108.800 0.220 0.000 2.331 92 G HA2 0.167 4.127 3.960 -0.000 0.000 0.402 92 G HA3 0.167 4.127 3.960 -0.000 0.000 0.402 92 G C -1.073 173.807 174.900 -0.033 0.000 1.275 92 G CA -0.559 44.589 45.100 0.080 0.000 1.003 92 G HN 0.286 nan 8.290 nan 0.000 0.500 93 T N 1.070 115.382 114.554 -0.403 0.000 2.756 93 T HA 0.686 5.035 4.350 -0.000 0.000 0.290 93 T C -0.979 173.305 174.700 -0.692 0.000 0.985 93 T CA 0.193 62.088 62.100 -0.341 0.000 0.955 93 T CB 0.337 69.077 68.868 -0.212 0.000 0.930 93 T HN 0.487 nan 8.240 nan 0.000 0.451 94 F N 3.749 123.678 119.950 -0.035 0.000 2.588 94 F HA 0.476 5.003 4.527 -0.000 0.000 0.310 94 F C -2.249 173.532 175.800 -0.032 0.000 1.082 94 F CA -2.688 55.298 58.000 -0.024 0.000 0.929 94 F CB 1.801 40.792 39.000 -0.016 0.000 1.254 94 F HN 0.277 nan 8.300 nan 0.000 0.455 95 P HA 0.037 nan 4.420 nan 0.000 0.271 95 P C -0.783 176.591 177.300 0.123 0.000 1.216 95 P CA -0.092 63.039 63.100 0.050 0.000 0.771 95 P CB 1.145 32.852 31.700 0.013 0.000 0.864 96 c N 5.893 124.592 118.600 0.165 0.000 2.264 96 c HA 0.447 5.017 4.570 -0.000 0.000 0.324 96 c C -2.430 171.898 174.090 0.396 0.000 1.267 96 c CA -2.485 54.027 56.329 0.304 0.000 1.618 96 c CB -0.060 42.754 42.510 0.506 0.000 2.278 96 c HN 0.425 nan 8.230 nan 0.000 0.499 97 P HA 0.012 nan 4.420 nan 0.000 0.264 97 P C 0.690 178.027 177.300 0.061 0.000 1.193 97 P CA 0.449 63.644 63.100 0.158 0.000 0.763 97 P CB 0.558 32.300 31.700 0.068 0.000 0.810 98 Q N 4.584 124.205 119.800 -0.299 0.000 2.170 98 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 98 Q C 1.206 176.926 176.000 -0.467 0.000 0.976 98 Q CA 1.737 56.959 55.803 -0.969 0.000 0.858 98 Q CB -0.806 26.933 28.738 -1.664 0.000 0.907 98 Q HN 0.583 nan 8.270 nan 0.000 0.433 99 E N 1.161 121.211 120.200 -0.249 0.000 2.338 99 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 99 E C 0.228 176.805 176.600 -0.037 0.000 1.007 99 E CA 1.110 57.431 56.400 -0.132 0.000 0.849 99 E CB -0.089 29.555 29.700 -0.093 0.000 0.774 99 E HN 0.332 nan 8.360 nan 0.000 0.506 100 D N 1.262 121.673 120.400 0.018 0.000 2.350 100 D HA -0.007 4.632 4.640 -0.000 0.000 0.213 100 D C 0.393 176.841 176.300 0.246 0.000 1.031 100 D CA 0.412 54.482 54.000 0.117 0.000 0.861 100 D CB 0.247 41.118 40.800 0.117 0.000 0.926 100 D HN 0.206 nan 8.370 nan 0.000 0.520 101 S N 0.539 116.365 115.700 0.210 0.000 2.580 101 S HA 0.431 4.900 4.470 -0.000 0.000 0.274 101 S C -0.237 174.559 174.600 0.327 0.000 1.329 101 S CA -0.621 57.787 58.200 0.347 0.000 1.036 101 S CB 0.576 63.971 63.200 0.326 0.000 0.919 101 S HN 0.297 nan 8.310 nan 0.000 0.515 102 Y N -0.722 119.722 120.300 0.240 0.000 2.670 102 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 102 Y C 0.470 176.487 175.900 0.194 0.000 1.185 102 Y CA -0.688 57.503 58.100 0.151 0.000 1.053 102 Y CB 0.379 38.892 38.460 0.089 0.000 1.298 102 Y HN 1.318 nan 8.280 nan 0.000 0.459 103 G N 1.779 110.735 108.800 0.261 0.000 2.574 103 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.282 103 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.282 103 G C -0.531 174.455 174.900 0.142 0.000 1.257 103 G CA 0.355 45.556 45.100 0.168 0.000 0.956 103 G HN 1.053 nan 8.290 nan 0.000 0.560 104 N N 1.055 119.833 118.700 0.130 0.000 2.672 104 N HA 0.267 5.007 4.740 -0.000 0.000 0.295 104 N C -0.518 175.134 175.510 0.236 0.000 1.924 104 N CA 0.218 53.381 53.050 0.189 0.000 0.851 104 N CB 0.670 39.233 38.487 0.127 0.000 1.281 104 N HN 0.729 nan 8.380 nan 0.000 0.494 105 W N -0.120 121.138 121.300 -0.070 0.000 3.118 105 W HA 0.793 5.453 4.660 -0.000 0.000 0.328 105 W C -0.985 175.372 176.519 -0.269 0.000 1.239 105 W CA -1.092 56.160 57.345 -0.154 0.000 1.176 105 W CB 0.564 29.991 29.460 -0.056 0.000 1.433 105 W HN -0.048 nan 8.180 nan 0.000 0.562 106 G N -0.273 108.170 108.800 -0.596 0.000 2.730 106 G HA2 0.580 4.539 3.960 -0.000 0.000 0.289 106 G HA3 0.580 4.539 3.960 -0.000 0.000 0.289 106 G C -1.965 172.594 174.900 -0.568 0.000 1.341 106 G CA -0.755 43.818 45.100 -0.880 0.000 0.932 106 G HN 0.853 nan 8.290 nan 0.000 0.481 107 c N 0.838 119.294 118.600 -0.239 0.000 2.431 107 c HA 0.626 5.196 4.570 -0.000 0.000 0.321 107 c C -0.333 173.914 174.090 0.260 0.000 1.202 107 c CA -1.313 55.083 56.329 0.112 0.000 1.398 107 c CB 0.605 43.146 42.510 0.050 0.000 2.047 107 c HN 0.596 nan 8.230 nan 0.000 0.465 108 K N 3.255 123.857 120.400 0.336 0.000 2.466 108 K HA 0.255 4.574 4.320 -0.000 0.000 0.278 108 K C 1.250 177.898 176.600 0.081 0.000 1.048 108 K CA 1.294 57.690 56.287 0.183 0.000 1.088 108 K CB -0.079 32.468 32.500 0.078 0.000 0.884 108 K HN 1.460 nan 8.250 nan 0.000 0.478 109 G N 2.616 111.443 108.800 0.045 0.000 2.176 109 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 109 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 109 G C 0.626 175.511 174.900 -0.026 0.000 0.979 109 G CA 0.426 45.522 45.100 -0.007 0.000 0.641 109 G HN 0.564 nan 8.290 nan 0.000 0.530 110 M N -0.301 119.303 119.600 0.006 0.000 2.279 110 M HA 0.429 4.909 4.480 -0.000 0.000 0.299 110 M C 1.457 177.745 176.300 -0.020 0.000 0.970 110 M CA 0.781 56.066 55.300 -0.026 0.000 1.065 110 M CB 1.133 33.713 32.600 -0.034 0.000 1.669 110 M HN 1.399 nan 8.290 nan 0.000 0.582 111 G N 1.873 110.688 108.800 0.025 0.000 2.584 111 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.229 111 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.229 111 G C -0.359 174.480 174.900 -0.100 0.000 1.320 111 G CA -0.457 44.654 45.100 0.019 0.000 0.891 111 G HN 0.639 nan 8.290 nan 0.000 0.573 112 A N -1.076 121.666 122.820 -0.129 0.000 2.425 112 A HA 0.531 4.850 4.320 -0.000 0.000 0.249 112 A C 0.702 178.085 177.584 -0.334 0.000 1.084 112 A CA 0.794 52.682 52.037 -0.249 0.000 0.781 112 A CB 0.040 18.951 19.000 -0.148 0.000 1.019 112 A HN 1.786 nan 8.150 nan 0.000 0.490 113 c N 1.817 120.064 118.600 -0.588 0.000 2.319 113 c HA 0.470 5.040 4.570 -0.000 0.000 0.335 113 c C 1.871 175.731 174.090 -0.383 0.000 1.274 113 c CA 0.086 56.021 56.329 -0.658 0.000 1.806 113 c CB 0.668 42.303 42.510 -1.459 0.000 2.329 113 c HN 0.985 nan 8.230 nan 0.000 0.524 114 S N 1.686 117.282 115.700 -0.174 0.000 2.528 114 S HA -0.036 4.434 4.470 -0.000 0.000 0.219 114 S C 0.494 175.129 174.600 0.059 0.000 0.985 114 S CA 0.001 58.174 58.200 -0.044 0.000 0.914 114 S CB -0.364 62.823 63.200 -0.022 0.000 0.776 114 S HN 0.902 nan 8.310 nan 0.000 0.526 115 N N 1.580 120.352 118.700 0.119 0.000 2.476 115 N HA 0.248 4.987 4.740 -0.000 0.000 0.275 115 N C -0.784 174.980 175.510 0.424 0.000 1.190 115 N CA -0.438 52.767 53.050 0.259 0.000 0.977 115 N CB 1.252 39.916 38.487 0.295 0.000 1.200 115 N HN 0.063 nan 8.380 nan 0.000 0.515 116 S N -0.573 115.332 115.700 0.341 0.000 2.545 116 S HA 0.045 4.514 4.470 -0.000 0.000 0.275 116 S C 0.937 175.679 174.600 0.236 0.000 1.299 116 S CA -0.473 57.887 58.200 0.266 0.000 1.048 116 S CB 0.332 63.614 63.200 0.138 0.000 0.938 116 S HN 0.538 nan 8.310 nan 0.000 0.496 117 Q N 3.027 122.829 119.800 0.002 0.000 2.488 117 Q HA 0.041 4.381 4.340 -0.000 0.000 0.211 117 Q C 1.482 177.451 176.000 -0.052 0.000 0.967 117 Q CA 0.791 56.480 55.803 -0.190 0.000 0.926 117 Q CB -0.006 28.459 28.738 -0.456 0.000 0.992 117 Q HN 0.863 nan 8.270 nan 0.000 0.506 118 G N 0.881 109.680 108.800 -0.003 0.000 3.277 118 G HA2 0.243 4.202 3.960 -0.000 0.000 0.243 118 G HA3 0.243 4.202 3.960 -0.000 0.000 0.243 118 G C 0.540 175.417 174.900 -0.038 0.000 1.107 118 G CA -0.257 44.835 45.100 -0.014 0.000 0.771 118 G HN 0.269 nan 8.290 nan 0.000 0.544 119 I N -2.224 118.297 120.570 -0.082 0.000 2.793 119 I HA 0.851 5.020 4.170 -0.000 0.000 0.313 119 I C 0.353 176.276 176.117 -0.324 0.000 0.998 119 I CA -1.471 59.709 61.300 -0.199 0.000 1.140 119 I CB 1.803 39.658 38.000 -0.242 0.000 1.327 119 I HN -0.062 nan 8.210 nan 0.000 0.491 120 A N 2.925 125.558 122.820 -0.313 0.000 2.407 120 A HA 0.510 4.830 4.320 -0.000 0.000 0.248 120 A C -1.265 175.980 177.584 -0.565 0.000 1.082 120 A CA 0.182 51.974 52.037 -0.408 0.000 0.785 120 A CB -0.100 18.606 19.000 -0.490 0.000 1.020 120 A HN 0.636 nan 8.150 nan 0.000 0.489 121 Y N -0.191 119.978 120.300 -0.218 0.000 2.462 121 Y HA 0.423 4.972 4.550 -0.000 0.000 0.346 121 Y C -0.204 175.555 175.900 -0.235 0.000 0.976 121 Y CA -0.527 57.564 58.100 -0.014 0.000 1.044 121 Y CB 1.495 40.009 38.460 0.090 0.000 1.230 121 Y HN 0.691 nan 8.280 nan 0.000 0.455 122 W N 2.328 123.647 121.300 0.032 0.000 2.433 122 W HA 0.575 5.235 4.660 -0.000 0.000 0.315 122 W C 0.007 176.487 176.519 -0.065 0.000 1.087 122 W CA -0.523 56.705 57.345 -0.194 0.000 1.205 122 W CB 2.110 31.387 29.460 -0.305 0.000 1.288 122 W HN 0.486 nan 8.180 nan 0.000 0.504 123 S N 0.593 116.280 115.700 -0.021 0.000 2.578 123 S HA 0.222 4.692 4.470 -0.000 0.000 0.272 123 S C 0.241 174.889 174.600 0.080 0.000 1.145 123 S CA -0.272 58.007 58.200 0.131 0.000 0.835 123 S CB 1.133 64.421 63.200 0.148 0.000 1.104 123 S HN 0.449 nan 8.310 nan 0.000 0.458 124 T N -0.364 114.288 114.554 0.164 0.000 3.163 124 T HA 0.242 4.591 4.350 -0.000 0.000 0.252 124 T C 0.490 175.246 174.700 0.093 0.000 1.056 124 T CA 0.208 62.380 62.100 0.120 0.000 0.947 124 T CB -0.325 68.620 68.868 0.127 0.000 1.016 124 T HN 0.474 nan 8.240 nan 0.000 0.554 125 D N 1.889 122.343 120.400 0.090 0.000 2.218 125 D HA 0.014 4.654 4.640 -0.000 0.000 0.204 125 D C 0.624 176.926 176.300 0.002 0.000 0.976 125 D CA 0.675 54.724 54.000 0.082 0.000 0.853 125 D CB -0.146 40.770 40.800 0.193 0.000 0.939 125 D HN 0.472 nan 8.370 nan 0.000 0.481 126 L N 0.892 122.137 121.223 0.036 0.000 2.334 126 L HA 0.136 4.475 4.340 -0.000 0.000 0.286 126 L C -0.076 176.968 176.870 0.290 0.000 1.108 126 L CA -0.388 54.486 54.840 0.057 0.000 0.875 126 L CB -0.456 41.813 42.059 0.351 0.000 1.246 126 L HN -0.045 nan 8.230 nan 0.000 0.439 127 F N 1.508 121.579 119.950 0.201 0.000 3.034 127 F HA -0.275 4.252 4.527 -0.000 0.000 0.286 127 F C 1.583 177.504 175.800 0.201 0.000 0.804 127 F CA 0.870 58.991 58.000 0.202 0.000 1.161 127 F CB -2.107 37.048 39.000 0.259 0.000 1.317 127 F HN 0.742 nan 8.300 nan 0.000 0.453 128 G N -0.857 108.095 108.800 0.254 0.000 2.179 128 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 128 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 128 G C 0.101 175.126 174.900 0.208 0.000 0.977 128 G CA 0.004 45.223 45.100 0.199 0.000 0.641 128 G HN 0.722 nan 8.290 nan 0.000 0.533 129 F N 1.669 121.652 119.950 0.055 0.000 2.411 129 F HA 0.644 5.171 4.527 -0.000 0.000 0.355 129 F C 0.343 176.076 175.800 -0.111 0.000 1.117 129 F CA -2.109 55.822 58.000 -0.114 0.000 1.139 129 F CB 0.465 39.182 39.000 -0.471 0.000 1.120 129 F HN 0.164 nan 8.300 nan 0.000 0.493 130 Y N 6.471 126.300 120.300 -0.785 0.000 2.531 130 Y HA 0.409 4.959 4.550 -0.000 0.000 0.347 130 Y C 0.123 175.637 175.900 -0.644 0.000 1.024 130 Y CA 0.468 58.259 58.100 -0.515 0.000 1.306 130 Y CB 0.114 38.378 38.460 -0.327 0.000 1.149 130 Y HN 0.812 nan 8.280 nan 0.000 0.527 131 T N 2.409 116.556 114.554 -0.678 0.000 2.637 131 T HA 0.333 4.683 4.350 -0.000 0.000 0.303 131 T C -1.094 173.212 174.700 -0.657 0.000 1.288 131 T CA -0.221 61.551 62.100 -0.547 0.000 1.040 131 T CB 0.842 69.554 68.868 -0.260 0.000 1.644 131 T HN 0.495 nan 8.240 nan 0.000 0.480 132 T N 1.600 115.773 114.554 -0.636 0.000 3.016 132 T HA 0.487 4.837 4.350 -0.000 0.000 0.335 132 T C -2.335 172.088 174.700 -0.461 0.000 1.176 132 T CA -1.475 60.171 62.100 -0.756 0.000 0.987 132 T CB 0.883 69.200 68.868 -0.919 0.000 1.073 132 T HN 0.231 nan 8.240 nan 0.000 0.547 133 P HA -0.081 nan 4.420 nan 0.000 0.222 133 P C 1.864 178.877 177.300 -0.478 0.000 1.147 133 P CA 0.811 63.539 63.100 -0.621 0.000 0.790 133 P CB -0.146 30.787 31.700 -1.279 0.000 0.780 134 T N -3.261 111.070 114.554 -0.372 0.000 2.881 134 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 134 T C 0.741 175.411 174.700 -0.050 0.000 1.068 134 T CA 0.834 62.882 62.100 -0.086 0.000 1.131 134 T CB -0.851 67.994 68.868 -0.038 0.000 0.871 134 T HN 0.199 nan 8.240 nan 0.000 0.479 135 N N -0.229 118.417 118.700 -0.091 0.000 2.747 135 N HA 0.454 5.194 4.740 -0.000 0.000 0.262 135 N C -1.729 173.813 175.510 0.053 0.000 1.261 135 N CA -0.592 52.471 53.050 0.022 0.000 0.809 135 N CB 1.422 39.914 38.487 0.008 0.000 1.450 135 N HN 0.219 nan 8.380 nan 0.000 0.560 136 V N 0.668 120.643 119.914 0.101 0.000 3.236 136 V HA 0.602 4.722 4.120 -0.000 0.000 0.287 136 V C -1.330 174.830 176.094 0.111 0.000 1.491 136 V CA -0.192 62.208 62.300 0.166 0.000 1.037 136 V CB 2.301 34.226 31.823 0.171 0.000 1.160 136 V HN 0.691 nan 8.190 nan 0.000 0.453 137 T N 5.435 120.114 114.554 0.208 0.000 2.863 137 T HA 0.798 5.147 4.350 -0.000 0.000 0.285 137 T C -1.252 173.517 174.700 0.116 0.000 1.009 137 T CA -0.316 61.844 62.100 0.099 0.000 0.989 137 T CB 1.361 70.347 68.868 0.196 0.000 1.004 137 T HN 0.446 nan 8.240 nan 0.000 0.455 138 L N 2.419 123.618 121.223 -0.040 0.000 2.362 138 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 138 L C 0.024 176.721 176.870 -0.288 0.000 1.002 138 L CA -0.482 54.230 54.840 -0.212 0.000 0.818 138 L CB 1.907 43.836 42.059 -0.218 0.000 1.298 138 L HN 0.613 nan 8.230 nan 0.000 0.420 139 E N 3.800 123.820 120.200 -0.300 0.000 2.185 139 E HA 0.485 4.834 4.350 -0.000 0.000 0.261 139 E C -1.499 174.941 176.600 -0.266 0.000 0.879 139 E CA -0.545 55.685 56.400 -0.284 0.000 0.756 139 E CB 1.121 30.752 29.700 -0.115 0.000 1.152 139 E HN 0.555 nan 8.360 nan 0.000 0.416 140 M N 3.350 122.809 119.600 -0.235 0.000 2.180 140 M HA 0.312 4.792 4.480 -0.000 0.000 0.350 140 M C -0.255 175.975 176.300 -0.117 0.000 1.125 140 M CA -0.610 54.552 55.300 -0.231 0.000 1.031 140 M CB 1.625 34.092 32.600 -0.221 0.000 1.623 140 M HN 0.461 nan 8.290 nan 0.000 0.451 141 T N 0.029 114.516 114.554 -0.111 0.000 2.906 141 T HA 0.982 5.332 4.350 -0.000 0.000 0.295 141 T C -0.181 174.513 174.700 -0.010 0.000 1.061 141 T CA -0.571 61.498 62.100 -0.051 0.000 1.000 141 T CB 2.438 71.168 68.868 -0.230 0.000 1.103 141 T HN 0.979 nan 8.240 nan 0.000 0.486 142 G N 0.349 109.230 108.800 0.134 0.000 2.335 142 G HA2 0.479 4.439 3.960 -0.000 0.000 0.291 142 G HA3 0.479 4.439 3.960 -0.000 0.000 0.291 142 G C -2.438 172.648 174.900 0.309 0.000 1.261 142 G CA -0.973 44.266 45.100 0.232 0.000 0.871 142 G HN 0.734 nan 8.290 nan 0.000 0.491 143 Y N -0.694 119.904 120.300 0.496 0.000 2.391 143 Y HA 0.621 5.170 4.550 -0.001 0.000 0.341 143 Y C -0.552 175.701 175.900 0.589 0.000 0.965 143 Y CA -0.683 57.760 58.100 0.571 0.000 1.067 143 Y CB 2.409 41.293 38.460 0.706 0.000 1.199 143 Y HN 0.548 nan 8.280 nan 0.000 0.450 144 F N 4.771 125.045 119.950 0.540 0.000 2.411 144 F HA 0.500 5.027 4.527 -0.001 0.000 0.350 144 F C -0.989 175.083 175.800 0.453 0.000 1.114 144 F CA -0.872 57.409 58.000 0.468 0.000 1.135 144 F CB 0.653 39.864 39.000 0.351 0.000 1.120 144 F HN 0.390 nan 8.300 nan 0.000 0.495 145 L N 9.864 131.051 121.223 -0.059 0.000 2.283 145 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 145 L C -2.479 174.266 176.870 -0.208 0.000 1.033 145 L CA -2.593 52.178 54.840 -0.114 0.000 0.848 145 L CB 0.440 42.425 42.059 -0.123 0.000 1.226 145 L HN 0.335 nan 8.230 nan 0.000 0.429 146 P HA 0.281 nan 4.420 nan 0.000 0.276 146 P C -2.429 174.945 177.300 0.122 0.000 1.235 146 P CA -1.406 61.737 63.100 0.072 0.000 0.772 146 P CB 0.552 32.258 31.700 0.010 0.000 0.871 147 P HA 0.007 nan 4.420 nan 0.000 0.235 147 P C 0.281 177.660 177.300 0.132 0.000 1.177 147 P CA 1.128 64.289 63.100 0.102 0.000 0.785 147 P CB 0.689 32.436 31.700 0.078 0.000 0.885 148 Q N -0.451 119.479 119.800 0.216 0.000 2.389 148 Q HA 0.399 4.739 4.340 -0.000 0.000 0.277 148 Q C -1.132 174.967 176.000 0.165 0.000 1.082 148 Q CA -0.419 55.472 55.803 0.145 0.000 0.810 148 Q CB 1.339 30.122 28.738 0.076 0.000 1.374 148 Q HN -0.296 nan 8.270 nan 0.000 0.422 149 T N 2.113 116.712 114.554 0.075 0.000 2.851 149 T HA 0.729 5.079 4.350 -0.000 0.000 0.298 149 T C -0.027 174.538 174.700 -0.224 0.000 0.977 149 T CA 0.714 62.791 62.100 -0.040 0.000 1.126 149 T CB 0.590 69.492 68.868 0.056 0.000 0.916 149 T HN 0.849 nan 8.240 nan 0.000 0.529 150 G N 1.830 110.270 108.800 -0.599 0.000 2.350 150 G HA2 0.259 4.219 3.960 -0.000 0.000 0.276 150 G HA3 0.259 4.219 3.960 -0.000 0.000 0.276 150 G C -1.061 173.327 174.900 -0.852 0.000 1.313 150 G CA -0.952 43.647 45.100 -0.836 0.000 0.903 150 G HN 0.595 nan 8.290 nan 0.000 0.490 151 S N -0.016 115.401 115.700 -0.472 0.000 2.489 151 S HA 0.629 5.099 4.470 -0.000 0.000 0.277 151 S C -1.192 173.227 174.600 -0.301 0.000 1.230 151 S CA -0.040 58.030 58.200 -0.216 0.000 1.053 151 S CB 0.455 63.620 63.200 -0.058 0.000 0.955 151 S HN 0.396 nan 8.310 nan 0.000 0.488 152 Y N 1.297 121.448 120.300 -0.248 0.000 2.335 152 Y HA 0.350 4.900 4.550 -0.000 0.000 0.338 152 Y C 0.672 176.388 175.900 -0.307 0.000 0.977 152 Y CA -0.738 57.160 58.100 -0.336 0.000 1.114 152 Y CB 1.591 39.789 38.460 -0.437 0.000 1.182 152 Y HN 0.407 nan 8.280 nan 0.000 0.463 153 T N 5.289 119.694 114.554 -0.248 0.000 2.821 153 T HA 0.415 4.765 4.350 -0.000 0.000 0.307 153 T C -0.586 173.951 174.700 -0.271 0.000 1.034 153 T CA -0.577 61.423 62.100 -0.166 0.000 0.953 153 T CB -0.299 68.501 68.868 -0.114 0.000 0.968 153 T HN 0.212 nan 8.240 nan 0.000 0.462 154 F N 2.507 122.388 119.950 -0.115 0.000 2.389 154 F HA 0.532 5.059 4.527 -0.000 0.000 0.337 154 F C 1.209 176.910 175.800 -0.165 0.000 1.112 154 F CA -0.274 57.645 58.000 -0.135 0.000 1.192 154 F CB 1.070 39.948 39.000 -0.204 0.000 1.185 154 F HN 0.526 nan 8.300 nan 0.000 0.552 155 S N 1.515 117.229 115.700 0.024 0.000 2.556 155 S HA 0.718 5.188 4.470 -0.000 0.000 0.271 155 S C -1.513 173.114 174.600 0.046 0.000 1.135 155 S CA -0.943 57.231 58.200 -0.043 0.000 0.858 155 S CB 1.332 64.536 63.200 0.006 0.000 1.114 155 S HN 0.233 nan 8.310 nan 0.000 0.468 156 F N 1.428 121.405 119.950 0.046 0.000 2.427 156 F HA 0.745 5.272 4.527 -0.000 0.000 0.346 156 F C 1.265 177.074 175.800 0.015 0.000 1.120 156 F CA -1.315 56.701 58.000 0.026 0.000 1.033 156 F CB 1.357 40.360 39.000 0.005 0.000 1.126 156 F HN 0.925 nan 8.300 nan 0.000 0.462 157 A N 1.903 124.839 122.820 0.194 0.000 1.969 157 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 157 A C 1.041 178.670 177.584 0.075 0.000 1.169 157 A CA 1.727 53.825 52.037 0.101 0.000 0.635 157 A CB -0.175 18.864 19.000 0.066 0.000 0.810 157 A HN 0.682 nan 8.150 nan 0.000 0.445 158 T N -2.793 111.803 114.554 0.069 0.000 2.739 158 T HA 0.510 4.859 4.350 -0.000 0.000 0.303 158 T C -2.068 172.623 174.700 -0.014 0.000 1.389 158 T CA -0.220 61.896 62.100 0.027 0.000 1.001 158 T CB 1.550 70.417 68.868 -0.003 0.000 1.436 158 T HN 0.249 nan 8.240 nan 0.000 0.500 159 V N 3.023 122.911 119.914 -0.044 0.000 2.569 159 V HA 0.614 4.734 4.120 -0.000 0.000 0.301 159 V C -1.417 174.629 176.094 -0.080 0.000 1.044 159 V CA -0.715 61.522 62.300 -0.105 0.000 0.874 159 V CB 1.790 33.531 31.823 -0.137 0.000 1.002 159 V HN 0.889 nan 8.190 nan 0.000 0.424 160 D N 2.888 123.273 120.400 -0.025 0.000 2.386 160 D HA 0.388 5.028 4.640 -0.000 0.000 0.247 160 D C -0.233 176.089 176.300 0.037 0.000 1.336 160 D CA -0.243 53.751 54.000 -0.010 0.000 0.976 160 D CB 2.029 42.856 40.800 0.046 0.000 1.257 160 D HN 0.440 nan 8.370 nan 0.000 0.570 161 D N 0.851 121.105 120.400 -0.243 0.000 2.431 161 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 161 D C 0.008 175.917 176.300 -0.650 0.000 0.980 161 D CA 0.431 54.165 54.000 -0.444 0.000 0.912 161 D CB 0.560 40.996 40.800 -0.606 0.000 1.056 161 D HN 0.227 nan 8.370 nan 0.000 0.494 162 S N -0.976 114.255 115.700 -0.781 0.000 2.536 162 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 162 S C -1.813 172.483 174.600 -0.507 0.000 1.134 162 S CA -0.409 57.382 58.200 -0.681 0.000 0.897 162 S CB 1.476 64.113 63.200 -0.939 0.000 1.094 162 S HN 0.203 nan 8.310 nan 0.000 0.473 163 A N 2.420 125.034 122.820 -0.343 0.000 2.605 163 A HA 0.785 5.105 4.320 -0.000 0.000 0.294 163 A C -1.559 175.948 177.584 -0.128 0.000 1.062 163 A CA -0.659 51.223 52.037 -0.259 0.000 0.682 163 A CB 0.834 19.605 19.000 -0.382 0.000 1.278 163 A HN 1.406 nan 8.150 nan 0.000 0.410 164 I N -1.149 119.354 120.570 -0.111 0.000 2.934 164 I HA 0.900 5.070 4.170 -0.000 0.000 0.306 164 I C -1.071 175.102 176.117 0.094 0.000 1.110 164 I CA -1.030 60.180 61.300 -0.149 0.000 1.019 164 I CB 1.996 39.551 38.000 -0.742 0.000 1.227 164 I HN 0.746 nan 8.210 nan 0.000 0.434 165 L N 2.887 124.123 121.223 0.022 0.000 2.410 165 L HA 0.825 5.165 4.340 -0.000 0.000 0.270 165 L C -1.068 175.771 176.870 -0.052 0.000 0.983 165 L CA 0.067 54.880 54.840 -0.045 0.000 0.822 165 L CB 1.943 43.857 42.059 -0.242 0.000 1.285 165 L HN 0.841 nan 8.230 nan 0.000 0.409 166 S N 2.980 118.651 115.700 -0.048 0.000 2.538 166 S HA 0.764 5.233 4.470 -0.000 0.000 0.288 166 S C -1.156 173.349 174.600 -0.157 0.000 1.108 166 S CA -0.524 57.656 58.200 -0.034 0.000 0.971 166 S CB 2.184 65.439 63.200 0.092 0.000 1.041 166 S HN 0.375 nan 8.310 nan 0.000 0.483 167 V N 1.811 121.617 119.914 -0.181 0.000 2.588 167 V HA 0.968 5.087 4.120 -0.000 0.000 0.304 167 V C 0.282 176.327 176.094 -0.082 0.000 1.042 167 V CA -0.145 62.038 62.300 -0.195 0.000 0.877 167 V CB 1.067 32.699 31.823 -0.318 0.000 0.996 167 V HN 1.262 nan 8.190 nan 0.000 0.425 168 G N 2.701 111.465 108.800 -0.060 0.000 2.528 168 G HA2 0.416 4.376 3.960 -0.000 0.000 0.681 168 G HA3 0.416 4.376 3.960 -0.000 0.000 0.681 168 G C -0.090 174.727 174.900 -0.139 0.000 1.340 168 G CA -0.452 44.647 45.100 -0.002 0.000 0.855 168 G HN 1.294 nan 8.290 nan 0.000 0.649 169 G N -0.348 108.376 108.800 -0.126 0.000 2.321 169 G HA2 0.523 4.483 3.960 -0.000 0.000 0.237 169 G HA3 0.523 4.483 3.960 -0.000 0.000 0.237 169 G C 1.212 176.054 174.900 -0.096 0.000 1.282 169 G CA 1.364 46.378 45.100 -0.143 0.000 0.886 169 G HN 2.131 nan 8.290 nan 0.000 0.528 170 S N 0.491 116.139 115.700 -0.086 0.000 3.127 170 S HA -0.216 4.253 4.470 -0.000 0.000 0.281 170 S C 1.258 175.824 174.600 -0.057 0.000 1.293 170 S CA 1.317 59.486 58.200 -0.052 0.000 1.156 170 S CB -1.555 61.620 63.200 -0.041 0.000 1.389 170 S HN 0.672 nan 8.310 nan 0.000 0.672 171 I N -0.626 119.898 120.570 -0.077 0.000 3.623 171 I HA 0.253 4.423 4.170 -0.000 0.000 0.253 171 I C 2.322 178.413 176.117 -0.043 0.000 1.144 171 I CA 0.675 61.936 61.300 -0.064 0.000 1.461 171 I CB -0.600 37.361 38.000 -0.064 0.000 1.575 171 I HN 0.254 nan 8.210 nan 0.000 0.445 172 A N 1.547 124.304 122.820 -0.106 0.000 1.854 172 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 172 A C 0.635 178.268 177.584 0.080 0.000 1.192 172 A CA 1.482 53.480 52.037 -0.064 0.000 0.611 172 A CB -0.264 18.593 19.000 -0.239 0.000 0.832 172 A HN 0.537 nan 8.150 nan 0.000 0.442 173 F N -4.086 115.848 119.950 -0.027 0.000 2.978 173 F HA 0.594 5.121 4.527 -0.000 0.000 0.324 173 F C -1.331 174.455 175.800 -0.023 0.000 1.157 173 F CA -1.532 56.450 58.000 -0.029 0.000 0.879 173 F CB 0.523 39.497 39.000 -0.043 0.000 1.364 173 F HN -0.169 nan 8.300 nan 0.000 0.465 174 E N 0.850 121.222 120.200 0.287 0.000 2.266 174 E HA 0.302 4.652 4.350 -0.000 0.000 0.277 174 E C -0.676 176.079 176.600 0.258 0.000 1.018 174 E CA -0.500 55.996 56.400 0.160 0.000 0.840 174 E CB 1.691 31.461 29.700 0.116 0.000 1.082 174 E HN 0.744 nan 8.360 nan 0.000 0.395 175 c N 1.138 119.821 118.600 0.139 0.000 2.563 175 c HA -0.077 4.492 4.570 -0.000 0.000 0.411 175 c C 1.367 175.589 174.090 0.220 0.000 1.386 175 c CA -0.268 56.186 56.329 0.208 0.000 1.703 175 c CB -1.232 41.330 42.510 0.088 0.000 2.596 175 c HN 0.927 nan 8.230 nan 0.000 0.605 176 c N 1.731 120.515 118.600 0.307 0.000 4.392 176 c HA -0.194 4.376 4.570 -0.000 0.000 0.280 176 c C 1.159 175.357 174.090 0.180 0.000 1.381 176 c CA 1.105 57.537 56.329 0.172 0.000 1.871 176 c CB -2.503 40.024 42.510 0.028 0.000 1.323 176 c HN 1.152 nan 8.230 nan 0.000 0.772 177 A N -1.135 121.832 122.820 0.245 0.000 2.663 177 A HA 0.386 4.706 4.320 -0.000 0.000 0.273 177 A C 1.074 178.668 177.584 0.015 0.000 0.932 177 A CA 0.733 52.849 52.037 0.132 0.000 1.055 177 A CB -0.088 18.985 19.000 0.121 0.000 1.206 177 A HN 0.631 nan 8.150 nan 0.000 0.485 178 Q N 0.609 120.352 119.800 -0.096 0.000 2.197 178 Q HA -0.206 4.134 4.340 -0.000 0.000 0.207 178 Q C 0.974 176.705 176.000 -0.448 0.000 0.984 178 Q CA 2.113 57.505 55.803 -0.685 0.000 0.869 178 Q CB 0.037 28.544 28.738 -0.384 0.000 0.906 178 Q HN 0.802 nan 8.270 nan 0.000 0.426 179 E N -0.176 119.918 120.200 -0.177 0.000 2.479 179 E HA 0.022 4.371 4.350 -0.000 0.000 0.193 179 E C 0.015 176.577 176.600 -0.064 0.000 1.049 179 E CA -0.267 56.070 56.400 -0.106 0.000 0.870 179 E CB 0.418 30.091 29.700 -0.045 0.000 0.944 179 E HN 0.300 nan 8.360 nan 0.000 0.492 180 Q N 1.197 120.960 119.800 -0.063 0.000 2.382 180 Q HA 0.210 4.550 4.340 -0.000 0.000 0.229 180 Q C -2.079 173.912 176.000 -0.016 0.000 1.006 180 Q CA -1.683 54.106 55.803 -0.022 0.000 0.916 180 Q CB -0.292 28.445 28.738 -0.002 0.000 1.235 180 Q HN -0.002 nan 8.270 nan 0.000 0.512 181 P HA 0.064 nan 4.420 nan 0.000 0.268 181 P C -2.330 174.958 177.300 -0.020 0.000 1.208 181 P CA -0.661 62.429 63.100 -0.016 0.000 0.777 181 P CB -0.415 31.268 31.700 -0.027 0.000 0.875 182 P HA 0.090 nan 4.420 nan 0.000 0.269 182 P C -0.002 177.288 177.300 -0.018 0.000 1.209 182 P CA 0.020 63.124 63.100 0.008 0.000 0.776 182 P CB 0.253 31.934 31.700 -0.032 0.000 0.876 183 I N -0.760 119.824 120.570 0.023 0.000 3.021 183 I HA 0.280 4.449 4.170 -0.000 0.000 0.303 183 I C 1.163 177.235 176.117 -0.075 0.000 1.044 183 I CA -0.448 60.829 61.300 -0.038 0.000 1.266 183 I CB 0.514 38.516 38.000 0.004 0.000 1.447 183 I HN 0.330 nan 8.210 nan 0.000 0.593 184 T N -0.849 113.587 114.554 -0.197 0.000 3.107 184 T HA 0.066 4.416 4.350 -0.000 0.000 0.249 184 T C 0.876 175.555 174.700 -0.035 0.000 1.096 184 T CA 0.006 61.929 62.100 -0.295 0.000 1.012 184 T CB -0.431 68.102 68.868 -0.560 0.000 0.977 184 T HN 0.634 nan 8.240 nan 0.000 0.527 185 S N 2.619 118.297 115.700 -0.037 0.000 2.544 185 S HA 0.170 4.639 4.470 -0.000 0.000 0.290 185 S C 1.289 175.782 174.600 -0.178 0.000 1.276 185 S CA 0.175 58.323 58.200 -0.086 0.000 1.075 185 S CB 0.288 63.435 63.200 -0.088 0.000 0.849 185 S HN 0.639 nan 8.310 nan 0.000 0.494 186 T N 1.664 116.019 114.554 -0.331 0.000 3.176 186 T HA 0.195 4.545 4.350 -0.000 0.000 0.263 186 T C 0.442 174.521 174.700 -1.036 0.000 1.021 186 T CA -0.455 61.132 62.100 -0.854 0.000 0.905 186 T CB -0.446 68.185 68.868 -0.394 0.000 1.057 186 T HN 0.498 nan 8.240 nan 0.000 0.558 187 N N 1.794 120.157 118.700 -0.562 0.000 3.254 187 N HA 0.177 4.917 4.740 -0.000 0.000 0.308 187 N C -0.976 174.387 175.510 -0.244 0.000 1.281 187 N CA -1.012 51.842 53.050 -0.328 0.000 1.212 187 N CB -1.122 37.267 38.487 -0.164 0.000 1.478 187 N HN 0.291 nan 8.380 nan 0.000 0.548 188 F N -0.482 119.468 119.950 -0.001 0.000 2.506 188 F HA 0.092 4.619 4.527 -0.000 0.000 0.351 188 F C 2.161 177.931 175.800 -0.049 0.000 1.136 188 F CA -0.237 57.749 58.000 -0.023 0.000 1.298 188 F CB 0.141 39.136 39.000 -0.009 0.000 1.145 188 F HN 0.105 nan 8.300 nan 0.000 0.593 189 T N 2.198 116.816 114.554 0.107 0.000 2.851 189 T HA 0.117 4.466 4.350 -0.000 0.000 0.262 189 T C 0.749 175.431 174.700 -0.030 0.000 1.043 189 T CA 1.008 63.102 62.100 -0.010 0.000 1.140 189 T CB -0.116 68.679 68.868 -0.121 0.000 0.872 189 T HN 0.276 nan 8.240 nan 0.000 0.446 190 I N 2.069 122.598 120.570 -0.070 0.000 2.418 190 I HA 0.339 4.508 4.170 -0.000 0.000 0.287 190 I C -0.644 175.448 176.117 -0.042 0.000 1.008 190 I CA -0.926 60.294 61.300 -0.133 0.000 1.104 190 I CB 1.548 39.275 38.000 -0.455 0.000 1.264 190 I HN -0.043 nan 8.210 nan 0.000 0.438 191 N N 5.204 123.913 118.700 0.015 0.000 2.500 191 N HA 0.283 5.023 4.740 -0.000 0.000 0.236 191 N C 0.306 175.809 175.510 -0.012 0.000 1.022 191 N CA -0.221 52.818 53.050 -0.019 0.000 0.935 191 N CB 1.554 40.109 38.487 0.114 0.000 1.147 191 N HN 0.837 nan 8.380 nan 0.000 0.512 192 G N 3.646 112.439 108.800 -0.011 0.000 3.805 192 G HA2 0.215 4.174 3.960 -0.000 0.000 0.290 192 G HA3 0.215 4.174 3.960 -0.000 0.000 0.290 192 G C 0.550 175.379 174.900 -0.119 0.000 1.077 192 G CA -0.318 44.801 45.100 0.032 0.000 0.852 192 G HN 0.564 nan 8.290 nan 0.000 0.531 193 I N 0.999 121.467 120.570 -0.171 0.000 2.648 193 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 193 I C 0.921 176.898 176.117 -0.232 0.000 1.153 193 I CA -0.180 60.982 61.300 -0.230 0.000 1.426 193 I CB 1.006 38.892 38.000 -0.190 0.000 1.381 193 I HN 0.049 nan 8.210 nan 0.000 0.571 194 K N 8.468 128.671 120.400 -0.328 0.000 2.419 194 K HA 0.158 4.478 4.320 -0.000 0.000 0.282 194 K C -2.368 174.062 176.600 -0.284 0.000 1.056 194 K CA -1.106 54.999 56.287 -0.304 0.000 1.035 194 K CB 0.420 32.680 32.500 -0.400 0.000 0.921 194 K HN 0.183 nan 8.250 nan 0.000 0.472 195 P HA -0.031 nan 4.420 nan 0.000 0.269 195 P C -0.270 176.966 177.300 -0.107 0.000 1.215 195 P CA -0.232 62.795 63.100 -0.123 0.000 0.780 195 P CB 0.370 32.065 31.700 -0.009 0.000 0.898 196 W N 0.862 122.185 121.300 0.039 0.000 2.363 196 W HA -0.198 4.462 4.660 -0.001 0.000 0.296 196 W C 2.530 179.068 176.519 0.032 0.000 1.212 196 W CA 2.106 59.475 57.345 0.040 0.000 1.260 196 W CB -1.427 28.053 29.460 0.034 0.000 1.131 196 W HN 0.408 nan 8.180 nan 0.000 0.530 197 D N -0.180 120.358 120.400 0.230 0.000 2.084 197 D HA 0.381 5.021 4.640 -0.000 0.000 0.199 197 D C 1.221 177.576 176.300 0.090 0.000 0.981 197 D CA 1.419 55.502 54.000 0.139 0.000 0.841 197 D CB -0.761 40.102 40.800 0.104 0.000 0.997 197 D HN 0.215 nan 8.370 nan 0.000 0.454 198 G N -3.201 105.634 108.800 0.059 0.000 2.376 198 G HA2 0.569 4.529 3.960 -0.000 0.000 0.302 198 G HA3 0.569 4.529 3.960 -0.000 0.000 0.302 198 G C 0.095 175.001 174.900 0.010 0.000 1.586 198 G CA 0.251 45.369 45.100 0.030 0.000 0.907 198 G HN 1.543 nan 8.290 nan 0.000 0.655 199 S N -2.314 113.381 115.700 -0.009 0.000 4.218 199 S HA 0.394 4.863 4.470 -0.000 0.000 0.818 199 S C 0.636 175.227 174.600 -0.015 0.000 1.245 199 S CA 1.531 59.720 58.200 -0.020 0.000 0.988 199 S CB -0.927 62.265 63.200 -0.013 0.000 1.713 199 S HN 2.468 nan 8.310 nan 0.000 0.312 200 L N 4.009 125.218 121.223 -0.024 0.000 2.344 200 L HA 1.008 5.348 4.340 -0.000 0.000 0.272 200 L C -0.779 176.089 176.870 -0.003 0.000 1.035 200 L CA -1.266 53.567 54.840 -0.012 0.000 0.807 200 L CB 0.109 42.157 42.059 -0.018 0.000 1.237 200 L HN 0.905 nan 8.230 nan 0.000 0.442 201 P HA 0.337 nan 4.420 nan 0.000 0.274 201 P C -1.186 176.123 177.300 0.015 0.000 1.260 201 P CA -0.327 62.778 63.100 0.008 0.000 0.793 201 P CB 0.667 32.373 31.700 0.011 0.000 1.048 202 D N -0.253 120.156 120.400 0.015 0.000 2.340 202 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 202 D C 0.374 176.693 176.300 0.032 0.000 1.080 202 D CA -0.189 53.825 54.000 0.025 0.000 0.971 202 D CB -0.022 40.786 40.800 0.014 0.000 1.137 202 D HN 0.372 nan 8.370 nan 0.000 0.475 203 N N 0.356 119.085 118.700 0.049 0.000 2.746 203 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 203 N C -0.702 174.827 175.510 0.033 0.000 1.055 203 N CA 0.229 53.305 53.050 0.043 0.000 0.699 203 N CB -0.974 37.526 38.487 0.022 0.000 0.919 203 N HN 0.390 nan 8.380 nan 0.000 0.548 204 I N 0.880 121.482 120.570 0.053 0.000 2.474 204 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 204 I C 1.197 177.290 176.117 -0.041 0.000 1.048 204 I CA 0.104 61.419 61.300 0.025 0.000 1.383 204 I CB 1.344 39.385 38.000 0.068 0.000 1.412 204 I HN 0.179 nan 8.210 nan 0.000 0.531 205 T N 1.738 116.260 114.554 -0.053 0.000 2.864 205 T HA 0.843 5.193 4.350 -0.000 0.000 0.299 205 T C -0.569 174.099 174.700 -0.054 0.000 1.166 205 T CA -0.879 61.181 62.100 -0.066 0.000 1.007 205 T CB 2.076 70.924 68.868 -0.033 0.000 1.219 205 T HN 0.884 nan 8.240 nan 0.000 0.506 206 G N 0.786 109.568 108.800 -0.030 0.000 2.759 206 G HA2 0.598 4.558 3.960 -0.000 0.000 0.297 206 G HA3 0.598 4.558 3.960 -0.000 0.000 0.297 206 G C -0.684 174.253 174.900 0.062 0.000 1.434 206 G CA -0.401 44.700 45.100 0.001 0.000 0.980 206 G HN 1.148 nan 8.290 nan 0.000 0.531 207 T N -1.337 113.248 114.554 0.052 0.000 2.824 207 T HA 0.751 5.101 4.350 -0.000 0.000 0.280 207 T C -0.550 174.201 174.700 0.085 0.000 0.995 207 T CA -0.782 61.359 62.100 0.068 0.000 1.009 207 T CB 1.844 70.736 68.868 0.040 0.000 0.955 207 T HN 0.708 nan 8.240 nan 0.000 0.452 208 V N 3.333 123.312 119.914 0.108 0.000 2.638 208 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 208 V C -1.196 174.941 176.094 0.072 0.000 1.052 208 V CA -1.228 61.117 62.300 0.075 0.000 0.885 208 V CB 1.740 33.571 31.823 0.014 0.000 0.999 208 V HN 0.965 nan 8.190 nan 0.000 0.424 209 Y N 5.195 125.482 120.300 -0.021 0.000 2.365 209 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 209 Y C 0.036 175.844 175.900 -0.154 0.000 1.016 209 Y CA 0.040 58.104 58.100 -0.060 0.000 1.196 209 Y CB 1.002 39.427 38.460 -0.059 0.000 1.167 209 Y HN 0.599 nan 8.280 nan 0.000 0.509 210 M N 5.769 125.089 119.600 -0.467 0.000 2.530 210 M HA 0.336 4.816 4.480 -0.000 0.000 0.307 210 M C -1.671 174.426 176.300 -0.337 0.000 1.161 210 M CA -0.770 54.275 55.300 -0.425 0.000 0.903 210 M CB 2.188 34.307 32.600 -0.801 0.000 1.711 210 M HN 0.517 nan 8.290 nan 0.000 0.451 211 Y N 0.811 121.285 120.300 0.291 0.000 2.328 211 Y HA 0.566 5.116 4.550 -0.000 0.000 0.337 211 Y C 0.629 176.798 175.900 0.448 0.000 1.008 211 Y CA -0.833 57.480 58.100 0.355 0.000 1.129 211 Y CB 1.139 39.792 38.460 0.321 0.000 1.185 211 Y HN 0.740 nan 8.280 nan 0.000 0.476 212 A N 2.315 125.372 122.820 0.396 0.000 2.565 212 A HA 0.370 4.690 4.320 -0.000 0.000 0.237 212 A C 1.446 179.158 177.584 0.212 0.000 1.053 212 A CA 0.965 53.160 52.037 0.263 0.000 0.755 212 A CB -0.897 18.208 19.000 0.175 0.000 0.980 212 A HN 1.539 nan 8.150 nan 0.000 0.506 213 G N 0.674 109.504 108.800 0.050 0.000 2.199 213 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 213 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 213 G C 0.032 174.735 174.900 -0.327 0.000 0.982 213 G CA 0.618 45.616 45.100 -0.169 0.000 0.632 213 G HN 0.841 nan 8.290 nan 0.000 0.529 214 Y N -0.337 119.959 120.300 -0.007 0.000 2.320 214 Y HA 0.630 5.180 4.550 -0.000 0.000 0.324 214 Y C 0.449 176.279 175.900 -0.117 0.000 1.190 214 Y CA -0.824 57.242 58.100 -0.058 0.000 1.215 214 Y CB 0.771 39.189 38.460 -0.071 0.000 1.221 214 Y HN 0.134 nan 8.280 nan 0.000 0.486 215 Y N 1.846 122.223 120.300 0.128 0.000 2.367 215 Y HA 0.265 4.815 4.550 -0.001 0.000 0.342 215 Y C -0.966 175.077 175.900 0.240 0.000 0.979 215 Y CA -0.675 57.571 58.100 0.244 0.000 1.161 215 Y CB 0.196 38.710 38.460 0.091 0.000 1.155 215 Y HN 0.458 nan 8.280 nan 0.000 0.503 216 Y N 5.062 125.650 120.300 0.480 0.000 2.353 216 Y HA 0.329 4.878 4.550 -0.000 0.000 0.340 216 Y C -2.117 173.896 175.900 0.189 0.000 0.972 216 Y CA -2.895 55.381 58.100 0.293 0.000 1.157 216 Y CB 0.867 39.457 38.460 0.216 0.000 1.157 216 Y HN 0.473 nan 8.280 nan 0.000 0.495 217 P HA -0.069 nan 4.420 nan 0.000 0.264 217 P C -1.019 176.097 177.300 -0.306 0.000 1.183 217 P CA 0.271 62.977 63.100 -0.656 0.000 0.763 217 P CB 0.555 31.421 31.700 -1.390 0.000 0.807 218 L N 3.612 124.761 121.223 -0.123 0.000 2.409 218 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 218 L C -0.776 176.151 176.870 0.095 0.000 0.980 218 L CA -0.513 54.312 54.840 -0.024 0.000 0.826 218 L CB 1.731 43.825 42.059 0.059 0.000 1.268 218 L HN 0.151 nan 8.230 nan 0.000 0.407 219 K N 4.065 124.483 120.400 0.030 0.000 2.443 219 K HA 0.797 5.116 4.320 -0.000 0.000 0.252 219 K C -1.996 174.604 176.600 -0.000 0.000 0.933 219 K CA -0.667 55.663 56.287 0.072 0.000 0.792 219 K CB 2.054 34.645 32.500 0.151 0.000 1.185 219 K HN 0.481 nan 8.250 nan 0.000 0.425 220 V N 4.206 124.103 119.914 -0.027 0.000 2.487 220 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 220 V C -0.799 175.236 176.094 -0.099 0.000 1.028 220 V CA -0.883 61.403 62.300 -0.022 0.000 0.860 220 V CB 1.737 33.557 31.823 -0.005 0.000 0.991 220 V HN 0.541 nan 8.190 nan 0.000 0.427 221 V N 5.324 125.162 119.914 -0.127 0.000 2.448 221 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 221 V C -1.115 174.863 176.094 -0.193 0.000 1.025 221 V CA -0.734 61.398 62.300 -0.279 0.000 0.859 221 V CB 1.688 33.253 31.823 -0.430 0.000 0.988 221 V HN 0.802 nan 8.190 nan 0.000 0.431 222 Y N 3.246 123.365 120.300 -0.303 0.000 2.442 222 Y HA 0.735 5.285 4.550 -0.001 0.000 0.344 222 Y C -0.283 175.481 175.900 -0.227 0.000 0.976 222 Y CA -0.404 57.534 58.100 -0.271 0.000 1.040 222 Y CB 2.353 40.674 38.460 -0.231 0.000 1.228 222 Y HN 0.586 nan 8.280 nan 0.000 0.451 223 S N 4.661 119.599 115.700 -1.270 0.000 2.536 223 S HA 0.420 4.889 4.470 -0.000 0.000 0.287 223 S C -1.645 172.272 174.600 -1.139 0.000 1.101 223 S CA -0.874 56.735 58.200 -0.986 0.000 0.950 223 S CB 1.400 64.265 63.200 -0.559 0.000 1.056 223 S HN 0.676 nan 8.310 nan 0.000 0.481 224 N N 0.559 118.880 118.700 -0.632 0.000 2.284 224 N HA 0.667 5.407 4.740 -0.000 0.000 0.300 224 N C 0.033 175.498 175.510 -0.076 0.000 1.047 224 N CA -0.616 52.295 53.050 -0.232 0.000 0.821 224 N CB 1.729 40.222 38.487 0.011 0.000 1.337 224 N HN 0.589 nan 8.380 nan 0.000 0.482 225 A N 2.077 124.972 122.820 0.124 0.000 2.085 225 A HA 0.411 4.731 4.320 -0.000 0.000 0.208 225 A C 0.075 177.726 177.584 0.113 0.000 1.191 225 A CA 0.303 52.445 52.037 0.175 0.000 0.799 225 A CB 0.345 19.452 19.000 0.179 0.000 0.877 225 A HN 0.439 nan 8.150 nan 0.000 0.473 226 V N -0.916 119.060 119.914 0.104 0.000 3.147 226 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 226 V C 0.744 176.900 176.094 0.103 0.000 1.302 226 V CA 0.343 62.688 62.300 0.076 0.000 1.015 226 V CB 1.665 33.525 31.823 0.061 0.000 1.086 226 V HN 1.544 nan 8.190 nan 0.000 0.437 227 S N 4.201 119.936 115.700 0.059 0.000 4.041 227 S HA -0.291 4.179 4.470 -0.000 0.000 0.549 227 S C 0.518 175.162 174.600 0.074 0.000 1.977 227 S CA 1.568 59.740 58.200 -0.048 0.000 4.160 227 S CB -1.501 61.594 63.200 -0.174 0.000 0.741 227 S HN 1.299 nan 8.310 nan 0.000 0.622 228 W N 3.400 124.740 121.300 0.067 0.000 2.170 228 W HA 0.514 5.173 4.660 -0.001 0.000 0.342 228 W C 0.951 177.575 176.519 0.175 0.000 1.294 228 W CA 0.444 57.831 57.345 0.070 0.000 1.246 228 W CB 0.070 29.512 29.460 -0.030 0.000 1.156 228 W HN 0.973 nan 8.180 nan 0.000 0.572 229 G N 1.255 110.329 108.800 0.456 0.000 2.590 229 G HA2 0.611 4.571 3.960 -0.000 0.000 0.310 229 G HA3 0.611 4.571 3.960 -0.000 0.000 0.310 229 G C -1.430 173.597 174.900 0.212 0.000 1.347 229 G CA -0.380 44.945 45.100 0.374 0.000 0.963 229 G HN 0.210 nan 8.290 nan 0.000 0.494 230 T N 1.097 115.724 114.554 0.122 0.000 3.071 230 T HA 0.511 4.860 4.350 -0.000 0.000 0.311 230 T C -1.280 173.357 174.700 -0.105 0.000 1.042 230 T CA -0.394 61.702 62.100 -0.006 0.000 1.028 230 T CB 1.706 70.586 68.868 0.019 0.000 1.068 230 T HN 0.554 nan 8.240 nan 0.000 0.451 231 L N 4.814 125.913 121.223 -0.207 0.000 2.564 231 L HA 0.440 4.779 4.340 -0.000 0.000 0.259 231 L C -2.977 173.807 176.870 -0.144 0.000 1.101 231 L CA -1.324 53.349 54.840 -0.279 0.000 0.900 231 L CB 1.635 43.392 42.059 -0.504 0.000 1.110 231 L HN 0.284 nan 8.230 nan 0.000 0.468 232 P HA 0.428 nan 4.420 nan 0.000 0.291 232 P C -0.668 176.731 177.300 0.166 0.000 1.340 232 P CA 0.062 63.196 63.100 0.056 0.000 0.799 232 P CB 0.707 32.437 31.700 0.049 0.000 0.917 233 I N 2.627 123.324 120.570 0.212 0.000 2.359 233 I HA 0.459 4.628 4.170 -0.000 0.000 0.294 233 I C 0.634 176.986 176.117 0.391 0.000 0.987 233 I CA -0.148 61.352 61.300 0.333 0.000 1.225 233 I CB 1.445 39.594 38.000 0.248 0.000 1.366 233 I HN 0.340 nan 8.210 nan 0.000 0.466 234 S N 5.091 121.005 115.700 0.356 0.000 2.651 234 S HA 0.794 5.263 4.470 -0.000 0.000 0.279 234 S C -1.156 173.556 174.600 0.186 0.000 1.148 234 S CA -0.806 57.555 58.200 0.268 0.000 0.837 234 S CB 2.394 65.647 63.200 0.089 0.000 1.138 234 S HN 0.421 nan 8.310 nan 0.000 0.478 235 V N 0.519 120.389 119.914 -0.072 0.000 2.808 235 V HA 0.584 4.703 4.120 -0.000 0.000 0.308 235 V C -1.167 174.733 176.094 -0.322 0.000 1.099 235 V CA -0.511 61.584 62.300 -0.343 0.000 0.920 235 V CB 1.704 33.159 31.823 -0.614 0.000 1.014 235 V HN 1.089 nan 8.190 nan 0.000 0.425 236 E N 5.770 125.780 120.200 -0.316 0.000 2.146 236 E HA 0.497 4.847 4.350 -0.000 0.000 0.282 236 E C -0.876 175.502 176.600 -0.369 0.000 0.989 236 E CA -0.536 55.700 56.400 -0.273 0.000 0.799 236 E CB 1.156 30.732 29.700 -0.207 0.000 1.088 236 E HN 0.687 nan 8.360 nan 0.000 0.397 237 L N 5.364 126.367 121.223 -0.367 0.000 2.468 237 L HA 0.237 4.577 4.340 -0.000 0.000 0.254 237 L C -1.570 174.973 176.870 -0.546 0.000 1.171 237 L CA -1.917 52.591 54.840 -0.553 0.000 0.809 237 L CB 0.242 42.118 42.059 -0.304 0.000 1.155 237 L HN 0.505 nan 8.230 nan 0.000 0.473 238 P HA -0.178 nan 4.420 nan 0.000 0.217 238 P C 0.583 177.737 177.300 -0.243 0.000 1.148 238 P CA 1.187 64.029 63.100 -0.429 0.000 0.828 238 P CB -0.017 31.438 31.700 -0.409 0.000 0.783 239 D N -2.063 118.215 120.400 -0.203 0.000 2.363 239 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 239 D C 1.443 177.674 176.300 -0.115 0.000 1.020 239 D CA 0.762 54.689 54.000 -0.123 0.000 0.892 239 D CB -0.958 39.792 40.800 -0.084 0.000 0.900 239 D HN 0.234 nan 8.370 nan 0.000 0.531 240 G N -0.118 108.594 108.800 -0.147 0.000 2.195 240 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.246 240 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.246 240 G C 0.535 175.367 174.900 -0.113 0.000 0.984 240 G CA 0.467 45.493 45.100 -0.122 0.000 0.633 240 G HN 0.814 nan 8.290 nan 0.000 0.525 241 T N -0.739 113.746 114.554 -0.114 0.000 2.868 241 T HA 0.584 4.934 4.350 -0.000 0.000 0.292 241 T C 0.094 174.713 174.700 -0.134 0.000 1.028 241 T CA 0.651 62.691 62.100 -0.100 0.000 1.059 241 T CB 1.992 70.816 68.868 -0.073 0.000 0.991 241 T HN 0.352 nan 8.240 nan 0.000 0.531 242 T N 1.844 116.325 114.554 -0.121 0.000 2.829 242 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 242 T C -0.486 174.115 174.700 -0.166 0.000 0.999 242 T CA -0.647 61.364 62.100 -0.149 0.000 0.983 242 T CB 1.341 70.143 68.868 -0.109 0.000 0.968 242 T HN 0.611 nan 8.240 nan 0.000 0.446 243 V N 3.241 122.996 119.914 -0.266 0.000 2.370 243 V HA 0.529 4.649 4.120 -0.000 0.000 0.283 243 V C -0.041 175.854 176.094 -0.331 0.000 1.023 243 V CA -0.569 61.515 62.300 -0.360 0.000 0.857 243 V CB 1.516 32.942 31.823 -0.662 0.000 0.985 243 V HN 0.945 nan 8.190 nan 0.000 0.443 244 S N 3.564 119.167 115.700 -0.162 0.000 2.502 244 S HA 0.527 4.997 4.470 -0.000 0.000 0.304 244 S C 0.079 174.739 174.600 0.099 0.000 1.097 244 S CA -0.560 57.644 58.200 0.006 0.000 1.045 244 S CB 1.488 64.700 63.200 0.020 0.000 1.019 244 S HN 0.974 nan 8.310 nan 0.000 0.481 245 D N 1.516 122.095 120.400 0.298 0.000 4.018 245 D HA -0.190 4.450 4.640 -0.000 0.000 0.207 245 D C 0.093 176.630 176.300 0.396 0.000 1.219 245 D CA 1.392 55.571 54.000 0.299 0.000 2.366 245 D CB -0.775 40.115 40.800 0.150 0.000 1.202 245 D HN 0.543 nan 8.370 nan 0.000 0.414 246 N N 0.474 119.330 118.700 0.260 0.000 2.439 246 N HA 0.255 4.995 4.740 -0.000 0.000 0.249 246 N C -0.516 175.152 175.510 0.263 0.000 1.003 246 N CA -0.112 53.098 53.050 0.266 0.000 0.942 246 N CB 0.100 38.681 38.487 0.156 0.000 1.115 246 N HN 0.029 nan 8.380 nan 0.000 0.505 247 F N 0.831 120.872 119.950 0.151 0.000 2.639 247 F HA 0.222 4.748 4.527 -0.001 0.000 0.300 247 F C 1.230 177.155 175.800 0.210 0.000 1.109 247 F CA -0.429 57.704 58.000 0.221 0.000 1.335 247 F CB -0.187 38.947 39.000 0.223 0.000 1.014 247 F HN 0.456 nan 8.300 nan 0.000 0.537 248 E N 0.101 120.446 120.200 0.243 0.000 2.452 248 E HA 0.267 4.617 4.350 -0.000 0.000 0.261 248 E C 1.400 178.017 176.600 0.028 0.000 0.987 248 E CA 1.042 57.496 56.400 0.090 0.000 0.926 248 E CB 0.270 30.010 29.700 0.067 0.000 0.934 248 E HN 0.543 nan 8.360 nan 0.000 0.452 249 G N 3.457 112.189 108.800 -0.114 0.000 2.217 249 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.246 249 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.246 249 G C 0.417 175.114 174.900 -0.338 0.000 0.990 249 G CA 0.523 45.510 45.100 -0.189 0.000 0.627 249 G HN 0.637 nan 8.290 nan 0.000 0.522 250 Y N -0.191 120.051 120.300 -0.096 0.000 2.535 250 Y HA 0.476 5.025 4.550 -0.001 0.000 0.264 250 Y C 1.343 177.145 175.900 -0.163 0.000 1.087 250 Y CA 0.506 58.494 58.100 -0.187 0.000 1.285 250 Y CB 0.940 39.282 38.460 -0.196 0.000 1.200 250 Y HN 0.637 nan 8.280 nan 0.000 0.514 251 V N -2.430 117.427 119.914 -0.095 0.000 2.604 251 V HA 0.666 4.785 4.120 -0.000 0.000 0.305 251 V C -1.460 174.349 176.094 -0.475 0.000 1.043 251 V CA -1.209 61.082 62.300 -0.014 0.000 0.888 251 V CB 1.374 33.299 31.823 0.169 0.000 0.995 251 V HN 0.050 nan 8.190 nan 0.000 0.429 252 Y N 1.152 121.608 120.300 0.260 0.000 2.615 252 Y HA 0.790 5.340 4.550 -0.000 0.000 0.341 252 Y C 0.324 176.330 175.900 0.177 0.000 1.089 252 Y CA -0.700 57.480 58.100 0.133 0.000 1.049 252 Y CB 2.676 41.181 38.460 0.075 0.000 1.296 252 Y HN 0.758 nan 8.280 nan 0.000 0.470 253 S N 1.057 116.831 115.700 0.124 0.000 2.536 253 S HA 0.769 5.238 4.470 -0.000 0.000 0.298 253 S C -1.679 172.812 174.600 -0.181 0.000 1.083 253 S CA -0.738 57.542 58.200 0.133 0.000 0.995 253 S CB 1.007 64.246 63.200 0.065 0.000 1.058 253 S HN 0.391 nan 8.310 nan 0.000 0.488 254 F N 0.978 121.029 119.950 0.168 0.000 2.556 254 F HA 0.350 4.877 4.527 -0.000 0.000 0.314 254 F C 0.035 175.871 175.800 0.060 0.000 1.106 254 F CA -0.999 57.020 58.000 0.032 0.000 0.911 254 F CB 1.291 40.222 39.000 -0.115 0.000 1.190 254 F HN 0.360 nan 8.300 nan 0.000 0.448 255 D N 2.001 122.512 120.400 0.184 0.000 2.423 255 D HA 0.029 4.668 4.640 -0.000 0.000 0.238 255 D C -0.346 176.026 176.300 0.120 0.000 1.142 255 D CA 0.208 54.276 54.000 0.114 0.000 0.884 255 D CB 0.548 41.391 40.800 0.072 0.000 1.199 255 D HN 0.367 nan 8.370 nan 0.000 0.438 256 D N 0.823 121.271 120.400 0.080 0.000 2.506 256 D HA 0.041 4.681 4.640 -0.000 0.000 0.234 256 D C -0.046 176.285 176.300 0.051 0.000 1.143 256 D CA 0.737 54.777 54.000 0.067 0.000 0.871 256 D CB 0.404 41.227 40.800 0.040 0.000 1.190 256 D HN 0.197 nan 8.370 nan 0.000 0.459 257 D N 2.127 122.552 120.400 0.041 0.000 2.472 257 D HA 0.103 4.742 4.640 -0.000 0.000 0.248 257 D C 0.656 176.965 176.300 0.014 0.000 1.271 257 D CA -0.405 53.605 54.000 0.017 0.000 0.888 257 D CB 0.095 40.893 40.800 -0.004 0.000 1.337 257 D HN 0.182 nan 8.370 nan 0.000 0.526 258 L N 0.684 121.918 121.223 0.019 0.000 2.551 258 L HA 0.032 4.371 4.340 -0.000 0.000 0.228 258 L C 1.379 178.255 176.870 0.009 0.000 1.153 258 L CA 0.528 55.379 54.840 0.018 0.000 0.851 258 L CB -0.105 41.965 42.059 0.018 0.000 0.959 258 L HN 0.153 nan 8.230 nan 0.000 0.451 259 S N -1.420 114.282 115.700 0.004 0.000 2.540 259 S HA -0.002 4.467 4.470 -0.000 0.000 0.218 259 S C 0.864 175.460 174.600 -0.006 0.000 0.977 259 S CA -0.154 58.045 58.200 -0.000 0.000 0.918 259 S CB 0.037 63.238 63.200 0.000 0.000 0.806 259 S HN 0.356 nan 8.310 nan 0.000 0.496 260 Q N 1.955 121.747 119.800 -0.013 0.000 2.381 260 Q HA 0.216 4.555 4.340 -0.000 0.000 0.243 260 Q C 0.323 176.312 176.000 -0.019 0.000 1.154 260 Q CA -0.197 55.591 55.803 -0.024 0.000 0.899 260 Q CB 0.129 28.839 28.738 -0.047 0.000 1.396 260 Q HN 0.219 nan 8.270 nan 0.000 0.485 261 S N 3.015 118.708 115.700 -0.012 0.000 2.383 261 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 261 S C 1.198 175.795 174.600 -0.005 0.000 1.030 261 S CA 1.580 59.776 58.200 -0.006 0.000 1.002 261 S CB -0.089 63.110 63.200 -0.002 0.000 0.829 261 S HN 0.819 nan 8.310 nan 0.000 0.467 262 N N 0.601 119.297 118.700 -0.006 0.000 2.314 262 N HA 0.071 4.810 4.740 -0.000 0.000 0.200 262 N C 1.112 176.613 175.510 -0.016 0.000 1.135 262 N CA 0.002 53.054 53.050 0.003 0.000 0.835 262 N CB -1.130 37.370 38.487 0.022 0.000 0.989 262 N HN 0.352 nan 8.380 nan 0.000 0.478 263 c N 0.081 118.661 118.600 -0.034 0.000 2.435 263 c HA 0.093 4.662 4.570 -0.000 0.000 0.279 263 c C 0.642 174.699 174.090 -0.054 0.000 1.321 263 c CA 0.701 56.994 56.329 -0.060 0.000 1.752 263 c CB -1.330 41.142 42.510 -0.063 0.000 1.959 263 c HN 0.437 nan 8.230 nan 0.000 0.500 264 T N 3.253 117.783 114.554 -0.040 0.000 2.817 264 T HA 0.410 4.759 4.350 -0.000 0.000 0.293 264 T C -0.261 174.385 174.700 -0.089 0.000 0.964 264 T CA 0.197 62.267 62.100 -0.051 0.000 1.085 264 T CB 0.732 69.580 68.868 -0.033 0.000 0.921 264 T HN 0.124 nan 8.240 nan 0.000 0.502 265 I N 6.748 127.233 120.570 -0.142 0.000 2.412 265 I HA 0.243 4.412 4.170 -0.000 0.000 0.279 265 I C -1.508 174.498 176.117 -0.185 0.000 1.063 265 I CA -3.151 58.008 61.300 -0.235 0.000 1.193 265 I CB 0.964 38.738 38.000 -0.377 0.000 1.370 265 I HN 0.372 nan 8.210 nan 0.000 0.479 266 P HA -0.088 nan 4.420 nan 0.000 0.220 266 P C 0.278 177.523 177.300 -0.091 0.000 1.148 266 P CA 1.231 64.281 63.100 -0.082 0.000 0.803 266 P CB 0.751 32.422 31.700 -0.048 0.000 0.782 267 D N -1.325 119.002 120.400 -0.122 0.000 2.381 267 D HA 0.204 4.844 4.640 -0.000 0.000 0.245 267 D C -2.284 173.872 176.300 -0.240 0.000 1.297 267 D CA -2.079 51.842 54.000 -0.131 0.000 0.931 267 D CB 0.946 41.699 40.800 -0.078 0.000 1.334 267 D HN -0.158 nan 8.370 nan 0.000 0.535 268 P HA -0.108 nan 4.420 nan 0.000 0.222 268 P C 1.389 178.289 177.300 -0.666 0.000 1.147 268 P CA 0.876 63.529 63.100 -0.744 0.000 0.790 268 P CB 0.261 31.256 31.700 -1.175 0.000 0.780 269 S N -0.639 114.591 115.700 -0.783 0.000 2.481 269 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 269 S C 1.788 176.233 174.600 -0.257 0.000 0.996 269 S CA 0.870 58.633 58.200 -0.728 0.000 0.942 269 S CB -1.345 61.531 63.200 -0.540 0.000 0.768 269 S HN 0.289 nan 8.310 nan 0.000 0.520 270 I N -1.930 118.541 120.570 -0.164 0.000 3.081 270 I HA 0.321 4.491 4.170 -0.000 0.000 0.274 270 I C 1.423 177.539 176.117 -0.002 0.000 1.178 270 I CA -0.306 60.957 61.300 -0.061 0.000 1.460 270 I CB -1.032 36.944 38.000 -0.041 0.000 1.137 270 I HN 0.125 nan 8.210 nan 0.000 0.443 271 H N 0.000 119.018 119.070 -0.087 0.000 2.539 271 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 271 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 271 H CB 0.000 29.785 29.762 0.038 0.000 1.292 271 H HN 0.000 nan 8.280 nan 0.000 0.496