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 3hc0_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGYTFT TYYLHWVRQA PGQGLEWMGW DATA SEQUENCE IYPGNVHAQY NEKFKGRVTI TADKSTSTAY MELSSLRSED TAVYYcARSW DATA SEQUENCE EGFPYWGQGT TVTVSSASTK GPSVFPLAPS SXXXXGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.962 176.000 -0.063 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 2 V N 3.502 123.310 119.914 -0.177 0.000 2.585 2 V HA 0.082 4.202 4.120 -0.000 0.000 0.296 2 V C -0.023 175.961 176.094 -0.183 0.000 1.035 2 V CA 0.998 63.106 62.300 -0.321 0.000 1.084 2 V CB 1.053 32.254 31.823 -1.037 0.000 0.953 2 V HN 0.173 nan 8.190 nan 0.000 0.483 3 Q N 4.908 124.669 119.800 -0.064 0.000 2.331 3 Q HA 0.611 4.951 4.340 -0.000 0.000 0.272 3 Q C -1.486 174.532 176.000 0.029 0.000 1.062 3 Q CA -0.719 55.082 55.803 -0.003 0.000 0.806 3 Q CB 2.940 31.681 28.738 0.005 0.000 1.312 3 Q HN 0.589 nan 8.270 nan 0.000 0.431 4 L N 2.352 123.604 121.223 0.048 0.000 2.342 4 L HA 0.565 4.905 4.340 -0.000 0.000 0.276 4 L C -0.905 175.991 176.870 0.044 0.000 0.997 4 L CA -0.898 53.969 54.840 0.046 0.000 0.838 4 L CB 1.737 43.824 42.059 0.046 0.000 1.224 4 L HN 0.296 nan 8.230 nan 0.000 0.416 5 V N 3.397 123.324 119.914 0.021 0.000 2.350 5 V HA 0.345 4.465 4.120 -0.000 0.000 0.285 5 V C -0.060 176.050 176.094 0.027 0.000 1.014 5 V CA -0.602 61.714 62.300 0.026 0.000 0.831 5 V CB 1.520 33.349 31.823 0.010 0.000 1.000 5 V HN 0.737 nan 8.190 nan 0.000 0.433 6 Q N 1.925 121.759 119.800 0.055 0.000 2.221 6 Q HA 0.532 4.872 4.340 -0.000 0.000 0.242 6 Q C 0.432 176.473 176.000 0.068 0.000 0.940 6 Q CA -0.548 55.306 55.803 0.084 0.000 0.896 6 Q CB 1.692 30.508 28.738 0.129 0.000 1.226 6 Q HN 0.864 nan 8.270 nan 0.000 0.463 7 S N -0.182 115.566 115.700 0.079 0.000 2.596 7 S HA 0.394 4.864 4.470 -0.000 0.000 0.260 7 S C 0.471 175.099 174.600 0.046 0.000 1.336 7 S CA -0.557 57.677 58.200 0.057 0.000 0.993 7 S CB 0.575 63.814 63.200 0.064 0.000 0.923 7 S HN 0.700 nan 8.310 nan 0.000 0.567 8 G N -0.386 108.431 108.800 0.028 0.000 2.588 8 G HA2 0.552 4.512 3.960 -0.000 0.000 0.281 8 G HA3 0.552 4.512 3.960 -0.000 0.000 0.281 8 G C 0.140 175.046 174.900 0.010 0.000 1.236 8 G CA -0.643 44.467 45.100 0.016 0.000 0.969 8 G HN 1.188 nan 8.290 nan 0.000 0.504 9 A N -0.481 122.339 122.820 0.001 0.000 2.466 9 A HA 0.490 4.810 4.320 -0.000 0.000 0.238 9 A C 0.270 177.849 177.584 -0.008 0.000 1.074 9 A CA 0.248 52.283 52.037 -0.003 0.000 0.774 9 A CB 0.199 19.189 19.000 -0.016 0.000 1.015 9 A HN 0.553 nan 8.150 nan 0.000 0.498 10 E N 0.379 120.576 120.200 -0.006 0.000 2.293 10 E HA 0.529 4.879 4.350 -0.000 0.000 0.270 10 E C -1.587 175.021 176.600 0.012 0.000 0.879 10 E CA -0.669 55.727 56.400 -0.007 0.000 0.756 10 E CB 2.158 31.840 29.700 -0.029 0.000 1.208 10 E HN 0.309 nan 8.360 nan 0.000 0.428 11 V N 2.942 122.873 119.914 0.029 0.000 2.483 11 V HA 0.410 4.530 4.120 -0.000 0.000 0.297 11 V C -0.265 175.882 176.094 0.088 0.000 1.027 11 V CA -0.790 61.559 62.300 0.081 0.000 0.855 11 V CB 1.584 33.465 31.823 0.097 0.000 0.995 11 V HN 0.434 nan 8.190 nan 0.000 0.424 12 K N 3.070 123.526 120.400 0.093 0.000 2.443 12 K HA 0.624 4.944 4.320 -0.000 0.000 0.251 12 K C -0.787 175.854 176.600 0.069 0.000 0.972 12 K CA -0.917 55.405 56.287 0.057 0.000 0.833 12 K CB 2.941 35.450 32.500 0.014 0.000 1.317 12 K HN 0.518 nan 8.250 nan 0.000 0.441 13 K N 1.633 122.058 120.400 0.040 0.000 2.118 13 K HA 0.323 4.643 4.320 -0.000 0.000 0.264 13 K C -2.371 174.237 176.600 0.014 0.000 1.000 13 K CA -1.775 54.526 56.287 0.024 0.000 0.929 13 K CB 0.226 32.732 32.500 0.009 0.000 1.021 13 K HN 0.182 nan 8.250 nan 0.000 0.463 14 P HA -0.114 nan 4.420 nan 0.000 0.264 14 P C 0.596 177.895 177.300 -0.002 0.000 1.183 14 P CA 1.078 64.181 63.100 0.006 0.000 0.763 14 P CB 0.409 32.108 31.700 -0.000 0.000 0.807 15 G N 1.442 110.240 108.800 -0.003 0.000 2.217 15 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 15 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 15 G C 0.545 175.435 174.900 -0.017 0.000 0.990 15 G CA 0.399 45.493 45.100 -0.010 0.000 0.627 15 G HN 0.792 nan 8.290 nan 0.000 0.522 16 S N -0.248 115.442 115.700 -0.017 0.000 2.623 16 S HA 0.849 5.319 4.470 -0.000 0.000 0.278 16 S C 0.321 174.896 174.600 -0.041 0.000 1.148 16 S CA 0.737 58.922 58.200 -0.026 0.000 1.028 16 S CB 1.732 64.921 63.200 -0.019 0.000 1.145 16 S HN 1.951 nan 8.310 nan 0.000 0.523 17 S N -1.238 114.430 115.700 -0.054 0.000 2.595 17 S HA 0.765 5.235 4.470 -0.000 0.000 0.281 17 S C -1.096 173.446 174.600 -0.097 0.000 1.117 17 S CA -0.734 57.417 58.200 -0.082 0.000 0.873 17 S CB 1.304 64.452 63.200 -0.086 0.000 1.108 17 S HN 1.285 nan 8.310 nan 0.000 0.477 18 V N 0.902 120.731 119.914 -0.143 0.000 2.876 18 V HA 0.751 4.871 4.120 -0.000 0.000 0.312 18 V C -1.351 174.623 176.094 -0.200 0.000 1.085 18 V CA -0.731 61.471 62.300 -0.164 0.000 0.945 18 V CB 2.019 33.718 31.823 -0.206 0.000 1.017 18 V HN 1.077 nan 8.190 nan 0.000 0.428 19 K N 4.654 124.961 120.400 -0.156 0.000 2.483 19 K HA 0.712 5.032 4.320 -0.000 0.000 0.256 19 K C -1.651 174.895 176.600 -0.090 0.000 0.961 19 K CA -0.479 55.725 56.287 -0.137 0.000 0.873 19 K CB 1.847 34.296 32.500 -0.085 0.000 1.107 19 K HN 0.564 nan 8.250 nan 0.000 0.432 20 V N 3.091 122.900 119.914 -0.176 0.000 2.532 20 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 20 V C -0.053 176.071 176.094 0.050 0.000 1.041 20 V CA -0.622 61.617 62.300 -0.101 0.000 0.926 20 V CB 1.576 33.266 31.823 -0.223 0.000 0.992 20 V HN 0.931 nan 8.190 nan 0.000 0.457 21 S N 2.791 118.582 115.700 0.151 0.000 2.621 21 S HA 0.661 5.131 4.470 -0.000 0.000 0.302 21 S C -0.661 174.029 174.600 0.150 0.000 1.093 21 S CA -0.724 57.491 58.200 0.024 0.000 1.017 21 S CB 1.777 64.917 63.200 -0.099 0.000 1.077 21 S HN 0.917 nan 8.310 nan 0.000 0.517 22 c N 2.629 121.237 118.600 0.013 0.000 2.660 22 c HA 0.681 5.251 4.570 -0.000 0.000 0.336 22 c C -0.767 173.275 174.090 -0.081 0.000 1.058 22 c CA -0.566 55.766 56.329 0.005 0.000 1.368 22 c CB -0.142 42.323 42.510 -0.074 0.000 1.884 22 c HN 1.049 nan 8.230 nan 0.000 0.454 23 K N 4.363 124.711 120.400 -0.086 0.000 2.262 23 K HA 0.714 5.034 4.320 -0.000 0.000 0.282 23 K C -0.030 176.514 176.600 -0.094 0.000 1.066 23 K CA 0.107 56.314 56.287 -0.134 0.000 0.901 23 K CB 0.921 33.355 32.500 -0.112 0.000 1.089 23 K HN 0.813 nan 8.250 nan 0.000 0.476 24 A N 3.499 126.238 122.820 -0.134 0.000 2.310 24 A HA 0.646 4.965 4.320 -0.000 0.000 0.299 24 A C -0.611 176.879 177.584 -0.157 0.000 1.147 24 A CA -0.317 51.696 52.037 -0.041 0.000 0.818 24 A CB 0.471 19.555 19.000 0.139 0.000 1.096 24 A HN 0.905 nan 8.150 nan 0.000 0.495 25 S N 0.167 115.826 115.700 -0.068 0.000 2.651 25 S HA 0.773 5.243 4.470 -0.000 0.000 0.279 25 S C 0.460 175.058 174.600 -0.002 0.000 1.148 25 S CA 0.025 58.167 58.200 -0.097 0.000 0.837 25 S CB 1.237 64.393 63.200 -0.072 0.000 1.138 25 S HN 2.567 nan 8.310 nan 0.000 0.478 26 G N -0.208 108.580 108.800 -0.019 0.000 2.157 26 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.248 26 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.248 26 G C -0.295 174.682 174.900 0.128 0.000 0.979 26 G CA 0.886 46.006 45.100 0.033 0.000 0.650 26 G HN 2.128 nan 8.290 nan 0.000 0.529 27 Y N -2.575 117.695 120.300 -0.051 0.000 2.713 27 Y HA 0.673 5.223 4.550 -0.000 0.000 0.335 27 Y C -0.137 175.796 175.900 0.056 0.000 1.222 27 Y CA -0.914 57.180 58.100 -0.010 0.000 1.061 27 Y CB 0.263 38.693 38.460 -0.051 0.000 1.314 27 Y HN 0.174 nan 8.280 nan 0.000 0.453 28 T N 3.788 118.427 114.554 0.141 0.000 2.750 28 T HA 0.064 4.414 4.350 -0.000 0.000 0.286 28 T C 0.568 175.287 174.700 0.032 0.000 0.911 28 T CA 0.011 62.139 62.100 0.046 0.000 1.130 28 T CB -0.225 68.697 68.868 0.090 0.000 0.873 28 T HN 0.621 nan 8.240 nan 0.000 0.536 29 F N 3.982 123.706 119.950 -0.376 0.000 2.120 29 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 29 F C 2.475 178.197 175.800 -0.130 0.000 1.095 29 F CA 1.865 59.638 58.000 -0.378 0.000 1.249 29 F CB -0.593 38.215 39.000 -0.319 0.000 0.995 29 F HN 0.579 nan 8.300 nan 0.000 0.480 30 T N -3.239 111.229 114.554 -0.144 0.000 3.361 30 T HA 0.017 4.367 4.350 -0.000 0.000 0.251 30 T C 1.227 175.687 174.700 -0.399 0.000 1.131 30 T CA 0.771 62.667 62.100 -0.339 0.000 1.001 30 T CB -1.114 67.674 68.868 -0.133 0.000 1.003 30 T HN 0.423 nan 8.240 nan 0.000 0.558 31 T N -2.871 111.554 114.554 -0.215 0.000 3.040 31 T HA 0.358 4.708 4.350 -0.000 0.000 0.266 31 T C -0.267 174.257 174.700 -0.294 0.000 1.005 31 T CA -0.476 61.513 62.100 -0.185 0.000 0.906 31 T CB -0.192 68.606 68.868 -0.116 0.000 1.082 31 T HN 0.421 nan 8.240 nan 0.000 0.531 32 Y N -0.177 120.059 120.300 -0.106 0.000 2.524 32 Y HA 0.551 5.101 4.550 0.000 0.000 0.347 32 Y C -0.719 175.158 175.900 -0.038 0.000 1.005 32 Y CA -2.117 56.038 58.100 0.091 0.000 1.025 32 Y CB 1.326 39.842 38.460 0.094 0.000 1.275 32 Y HN 0.008 nan 8.280 nan 0.000 0.460 33 Y N 2.636 123.140 120.300 0.340 0.000 2.511 33 Y HA 0.289 4.839 4.550 -0.000 0.000 0.332 33 Y C -0.126 175.945 175.900 0.285 0.000 1.177 33 Y CA 0.207 58.449 58.100 0.236 0.000 1.422 33 Y CB 0.382 38.920 38.460 0.129 0.000 1.271 33 Y HN 0.301 nan 8.280 nan 0.000 0.550 34 L N 4.724 126.140 121.223 0.320 0.000 2.313 34 L HA 0.405 4.745 4.340 -0.000 0.000 0.283 34 L C -0.267 176.756 176.870 0.255 0.000 1.013 34 L CA -0.437 54.538 54.840 0.225 0.000 0.816 34 L CB 0.888 42.983 42.059 0.060 0.000 1.236 34 L HN 0.684 nan 8.230 nan 0.000 0.419 35 H N 1.411 120.496 119.070 0.024 0.000 2.616 35 H HA 0.336 4.892 4.556 -0.000 0.000 0.353 35 H C -1.444 173.716 175.328 -0.281 0.000 1.170 35 H CA -0.585 55.520 56.048 0.094 0.000 1.212 35 H CB 2.134 32.025 29.762 0.216 0.000 1.653 35 H HN 0.468 nan 8.280 nan 0.000 0.537 36 W N 0.958 122.296 121.300 0.063 0.000 2.632 36 W HA 0.493 5.153 4.660 -0.000 0.000 0.328 36 W C -0.940 175.540 176.519 -0.066 0.000 1.044 36 W CA -0.453 56.884 57.345 -0.013 0.000 1.225 36 W CB 1.657 31.109 29.460 -0.014 0.000 1.396 36 W HN 0.135 nan 8.180 nan 0.000 0.499 37 V N 3.493 123.563 119.914 0.261 0.000 2.808 37 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 37 V C -0.374 175.891 176.094 0.284 0.000 1.099 37 V CA -1.362 61.090 62.300 0.253 0.000 0.920 37 V CB 1.947 33.925 31.823 0.258 0.000 1.014 37 V HN 0.608 nan 8.190 nan 0.000 0.425 38 R N 2.796 123.372 120.500 0.127 0.000 2.892 38 R HA 0.847 5.187 4.340 -0.000 0.000 0.265 38 R C -1.024 175.299 176.300 0.038 0.000 1.025 38 R CA -0.934 55.097 56.100 -0.114 0.000 0.982 38 R CB 2.339 32.241 30.300 -0.663 0.000 1.185 38 R HN 0.648 nan 8.270 nan 0.000 0.484 39 Q N 1.501 121.293 119.800 -0.013 0.000 2.294 39 Q HA 0.519 4.859 4.340 -0.000 0.000 0.264 39 Q C -1.813 174.191 176.000 0.006 0.000 0.992 39 Q CA -0.561 55.285 55.803 0.070 0.000 0.747 39 Q CB 2.151 31.006 28.738 0.195 0.000 1.262 39 Q HN 0.820 nan 8.270 nan 0.000 0.452 40 A N 4.364 127.199 122.820 0.024 0.000 2.317 40 A HA 0.669 4.989 4.320 -0.000 0.000 0.327 40 A C -2.362 175.257 177.584 0.059 0.000 1.178 40 A CA -1.751 50.309 52.037 0.038 0.000 0.817 40 A CB 0.702 19.733 19.000 0.051 0.000 1.189 40 A HN 0.666 nan 8.150 nan 0.000 0.489 41 P HA 0.230 nan 4.420 nan 0.000 0.246 41 P C 0.542 177.879 177.300 0.062 0.000 1.675 41 P CA 0.991 64.129 63.100 0.063 0.000 0.908 41 P CB -0.051 31.689 31.700 0.067 0.000 1.890 42 G N 0.929 109.766 108.800 0.062 0.000 4.887 42 G HA2 0.034 3.994 3.960 -0.000 0.000 0.220 42 G HA3 0.034 3.994 3.960 -0.000 0.000 0.220 42 G C 0.157 175.094 174.900 0.062 0.000 0.775 42 G CA -0.462 44.673 45.100 0.058 0.000 1.041 42 G HN 0.381 nan 8.290 nan 0.000 0.627 43 Q N -0.421 119.421 119.800 0.072 0.000 2.064 43 Q HA 0.554 4.894 4.340 -0.000 0.000 0.213 43 Q C 1.159 177.215 176.000 0.094 0.000 0.779 43 Q CA 0.407 56.259 55.803 0.082 0.000 1.032 43 Q CB 0.831 29.627 28.738 0.096 0.000 1.203 43 Q HN 1.439 nan 8.270 nan 0.000 0.457 44 G N 1.309 110.160 108.800 0.085 0.000 2.552 44 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 44 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 44 G C -0.693 174.275 174.900 0.114 0.000 1.234 44 G CA -0.137 45.017 45.100 0.089 0.000 0.944 44 G HN 0.321 nan 8.290 nan 0.000 0.568 45 L N 0.788 122.092 121.223 0.135 0.000 2.312 45 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 45 L C 0.430 177.442 176.870 0.237 0.000 1.070 45 L CA -0.205 54.749 54.840 0.190 0.000 0.805 45 L CB 1.583 43.767 42.059 0.209 0.000 1.174 45 L HN 0.720 nan 8.230 nan 0.000 0.434 46 E N 1.949 122.312 120.200 0.272 0.000 2.246 46 E HA 0.191 4.541 4.350 -0.000 0.000 0.266 46 E C -1.660 175.186 176.600 0.409 0.000 0.880 46 E CA -0.764 55.840 56.400 0.340 0.000 0.762 46 E CB 1.370 31.269 29.700 0.331 0.000 1.180 46 E HN 0.448 nan 8.360 nan 0.000 0.416 47 W N 6.496 127.979 121.300 0.304 0.000 2.272 47 W HA 0.214 4.874 4.660 -0.000 0.000 0.318 47 W C 0.018 176.756 176.519 0.365 0.000 1.255 47 W CA -0.025 57.516 57.345 0.326 0.000 1.200 47 W CB 0.731 30.398 29.460 0.345 0.000 1.170 47 W HN 0.704 nan 8.180 nan 0.000 0.549 48 M N 4.347 123.634 119.600 -0.521 0.000 2.800 48 M HA 0.385 4.865 4.480 -0.000 0.000 0.257 48 M C 0.915 176.701 176.300 -0.857 0.000 1.309 48 M CA 0.916 55.916 55.300 -0.500 0.000 1.202 48 M CB 0.367 32.721 32.600 -0.411 0.000 1.273 48 M HN 0.568 nan 8.290 nan 0.000 0.528 49 G N -0.193 107.900 108.800 -1.179 0.000 2.313 49 G HA2 0.311 4.271 3.960 -0.000 0.000 0.296 49 G HA3 0.311 4.271 3.960 -0.000 0.000 0.296 49 G C -2.538 172.287 174.900 -0.125 0.000 1.356 49 G CA -0.911 43.706 45.100 -0.805 0.000 0.833 49 G HN 0.402 nan 8.290 nan 0.000 0.552 50 W N -0.823 120.436 121.300 -0.067 0.000 3.032 50 W HA 0.854 5.514 4.660 -0.000 0.000 0.341 50 W C -1.761 174.755 176.519 -0.005 0.000 1.202 50 W CA -1.487 55.792 57.345 -0.109 0.000 1.132 50 W CB 1.626 30.808 29.460 -0.463 0.000 1.465 50 W HN 0.707 nan 8.180 nan 0.000 0.576 51 I N 1.809 122.762 120.570 0.639 0.000 2.656 51 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 51 I C -1.875 174.513 176.117 0.451 0.000 1.144 51 I CA -1.070 60.562 61.300 0.554 0.000 1.038 51 I CB 2.784 40.962 38.000 0.298 0.000 1.244 51 I HN 0.539 nan 8.210 nan 0.000 0.420 52 Y N 9.168 129.593 120.300 0.208 0.000 2.518 52 Y HA 0.513 5.063 4.550 -0.000 0.000 0.344 52 Y C -2.355 173.466 175.900 -0.132 0.000 0.982 52 Y CA -2.457 55.504 58.100 -0.232 0.000 1.234 52 Y CB 0.741 38.880 38.460 -0.535 0.000 1.114 52 Y HN 0.338 nan 8.280 nan 0.000 0.515 53 P HA 0.187 nan 4.420 nan 0.000 0.268 53 P C 0.557 177.693 177.300 -0.273 0.000 1.205 53 P CA 1.491 64.347 63.100 -0.406 0.000 0.771 53 P CB 0.861 32.002 31.700 -0.932 0.000 0.858 54 G N 0.970 109.749 108.800 -0.035 0.000 2.175 54 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.244 54 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.244 54 G C 0.102 175.057 174.900 0.093 0.000 0.982 54 G CA 0.121 45.243 45.100 0.036 0.000 0.641 54 G HN 0.790 nan 8.290 nan 0.000 0.527 55 N N -0.788 117.990 118.700 0.130 0.000 2.371 55 N HA 0.486 5.226 4.740 -0.000 0.000 0.291 55 N C 0.681 176.310 175.510 0.197 0.000 1.053 55 N CA 0.109 53.271 53.050 0.186 0.000 0.870 55 N CB 1.878 40.527 38.487 0.271 0.000 1.503 55 N HN 0.391 nan 8.380 nan 0.000 0.485 56 V N 2.725 122.745 119.914 0.176 0.000 2.809 56 V HA -0.007 4.113 4.120 -0.000 0.000 0.256 56 V C 0.427 176.619 176.094 0.163 0.000 1.080 56 V CA 1.174 63.565 62.300 0.153 0.000 1.102 56 V CB -1.276 30.620 31.823 0.122 0.000 0.705 56 V HN 0.857 nan 8.190 nan 0.000 0.475 57 H N 0.839 119.979 119.070 0.116 0.000 2.886 57 H HA 0.507 5.063 4.556 -0.000 0.000 0.329 57 H C 0.069 175.431 175.328 0.057 0.000 1.044 57 H CA 0.531 56.627 56.048 0.081 0.000 1.456 57 H CB 0.695 30.523 29.762 0.110 0.000 1.464 57 H HN 0.478 nan 8.280 nan 0.000 0.573 58 A N 4.265 126.622 122.820 -0.772 0.000 2.386 58 A HA 0.520 4.840 4.320 -0.000 0.000 0.308 58 A C -0.970 175.677 177.584 -1.560 0.000 1.128 58 A CA -0.872 50.632 52.037 -0.889 0.000 0.789 58 A CB 1.650 20.280 19.000 -0.618 0.000 1.325 58 A HN 0.749 nan 8.150 nan 0.000 0.437 59 Q N 0.127 118.916 119.800 -1.685 0.000 2.340 59 Q HA 0.648 4.988 4.340 -0.000 0.000 0.268 59 Q C -2.194 173.174 176.000 -1.053 0.000 1.031 59 Q CA -0.269 54.701 55.803 -1.389 0.000 0.804 59 Q CB 1.160 28.879 28.738 -1.698 0.000 1.286 59 Q HN 0.621 nan 8.270 nan 0.000 0.448 60 Y N 1.198 121.339 120.300 -0.265 0.000 2.509 60 Y HA 0.360 4.910 4.550 -0.000 0.000 0.341 60 Y C 0.126 176.011 175.900 -0.026 0.000 1.038 60 Y CA -1.291 56.687 58.100 -0.204 0.000 1.089 60 Y CB 1.452 39.838 38.460 -0.123 0.000 1.241 60 Y HN 0.712 nan 8.280 nan 0.000 0.468 61 N N 1.880 120.637 118.700 0.094 0.000 2.454 61 N HA -0.065 4.675 4.740 -0.000 0.000 0.260 61 N C 0.817 176.458 175.510 0.217 0.000 1.218 61 N CA -0.100 53.136 53.050 0.309 0.000 0.904 61 N CB 0.662 39.376 38.487 0.378 0.000 1.065 61 N HN 0.656 nan 8.380 nan 0.000 0.462 62 E N 2.536 122.837 120.200 0.169 0.000 2.209 62 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 62 E C 1.373 177.957 176.600 -0.026 0.000 0.993 62 E CA 1.020 57.467 56.400 0.078 0.000 0.819 62 E CB -0.021 29.722 29.700 0.073 0.000 0.745 62 E HN 0.666 nan 8.360 nan 0.000 0.477 63 K N -0.096 120.230 120.400 -0.124 0.000 2.211 63 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 63 K C 1.306 177.538 176.600 -0.614 0.000 1.047 63 K CA 1.165 57.207 56.287 -0.409 0.000 0.935 63 K CB -0.009 32.129 32.500 -0.603 0.000 0.728 63 K HN 0.026 nan 8.250 nan 0.000 0.452 64 F N 0.579 120.530 119.950 0.000 0.000 2.717 64 F HA 0.250 4.777 4.527 -0.000 0.000 0.297 64 F C 0.549 176.275 175.800 -0.122 0.000 1.113 64 F CA -0.368 57.596 58.000 -0.061 0.000 1.319 64 F CB 0.133 39.084 39.000 -0.081 0.000 1.097 64 F HN -0.203 nan 8.300 nan 0.000 0.595 65 K N 0.756 121.181 120.400 0.042 0.000 2.484 65 K HA 0.314 4.633 4.320 -0.000 0.000 0.280 65 K C 1.139 177.709 176.600 -0.051 0.000 1.013 65 K CA 1.199 57.471 56.287 -0.026 0.000 1.029 65 K CB 0.087 32.632 32.500 0.075 0.000 0.902 65 K HN 0.429 nan 8.250 nan 0.000 0.481 66 G N 3.752 112.491 108.800 -0.101 0.000 2.238 66 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 66 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 66 G C 0.406 175.253 174.900 -0.089 0.000 0.996 66 G CA 0.290 45.347 45.100 -0.072 0.000 0.632 66 G HN 0.735 nan 8.290 nan 0.000 0.503 67 R N -0.926 119.507 120.500 -0.112 0.000 2.527 67 R HA 0.652 4.992 4.340 -0.000 0.000 0.402 67 R C -0.443 175.759 176.300 -0.164 0.000 0.933 67 R CA 0.192 56.230 56.100 -0.104 0.000 1.171 67 R CB 0.600 30.876 30.300 -0.040 0.000 1.612 67 R HN 0.687 nan 8.270 nan 0.000 0.546 68 V N 0.910 120.645 119.914 -0.299 0.000 2.735 68 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 68 V C -1.321 174.395 176.094 -0.630 0.000 1.061 68 V CA -0.291 61.755 62.300 -0.423 0.000 0.913 68 V CB 2.415 33.988 31.823 -0.417 0.000 1.005 68 V HN 0.347 nan 8.190 nan 0.000 0.428 69 T N 7.429 121.753 114.554 -0.383 0.000 2.928 69 T HA 0.608 4.958 4.350 -0.000 0.000 0.296 69 T C -0.738 173.945 174.700 -0.029 0.000 1.000 69 T CA -0.133 61.855 62.100 -0.186 0.000 0.989 69 T CB 1.182 69.989 68.868 -0.103 0.000 1.005 69 T HN 0.495 nan 8.240 nan 0.000 0.442 70 I N 3.511 124.213 120.570 0.220 0.000 2.404 70 I HA 0.566 4.736 4.170 -0.000 0.000 0.293 70 I C 0.506 176.749 176.117 0.211 0.000 0.992 70 I CA -0.605 60.815 61.300 0.199 0.000 1.149 70 I CB 1.947 40.120 38.000 0.289 0.000 1.315 70 I HN 0.706 nan 8.210 nan 0.000 0.446 71 T N 2.308 117.007 114.554 0.242 0.000 2.901 71 T HA 0.929 5.279 4.350 -0.000 0.000 0.293 71 T C -0.778 174.136 174.700 0.356 0.000 1.084 71 T CA -0.952 61.297 62.100 0.249 0.000 1.008 71 T CB 2.313 71.289 68.868 0.180 0.000 1.170 71 T HN 0.731 nan 8.240 nan 0.000 0.509 72 A N 0.698 123.710 122.820 0.321 0.000 2.549 72 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 72 A C -1.738 176.048 177.584 0.337 0.000 1.061 72 A CA -0.712 51.557 52.037 0.386 0.000 0.690 72 A CB 1.901 21.106 19.000 0.342 0.000 1.287 72 A HN 0.845 nan 8.150 nan 0.000 0.402 73 D N 1.582 122.188 120.400 0.344 0.000 2.453 73 D HA 0.210 4.850 4.640 -0.000 0.000 0.238 73 D C 0.999 177.402 176.300 0.171 0.000 1.088 73 D CA -0.407 53.723 54.000 0.217 0.000 0.854 73 D CB 1.367 42.275 40.800 0.181 0.000 1.076 73 D HN 0.607 nan 8.370 nan 0.000 0.533 74 K N 1.510 122.031 120.400 0.203 0.000 2.211 74 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 74 K C 1.170 177.789 176.600 0.031 0.000 1.050 74 K CA 0.729 57.138 56.287 0.204 0.000 0.945 74 K CB 0.026 32.629 32.500 0.172 0.000 0.732 74 K HN 0.069 nan 8.250 nan 0.000 0.451 75 S N 1.132 116.841 115.700 0.014 0.000 2.402 75 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 75 S C 1.832 176.387 174.600 -0.076 0.000 1.021 75 S CA 1.770 59.957 58.200 -0.021 0.000 0.974 75 S CB -0.165 63.035 63.200 -0.000 0.000 0.800 75 S HN 0.728 nan 8.310 nan 0.000 0.484 76 T N -1.891 112.598 114.554 -0.108 0.000 3.054 76 T HA 0.273 4.623 4.350 -0.000 0.000 0.255 76 T C 0.515 175.011 174.700 -0.341 0.000 1.035 76 T CA 0.314 62.322 62.100 -0.154 0.000 0.941 76 T CB -0.062 68.766 68.868 -0.065 0.000 1.026 76 T HN 0.044 nan 8.240 nan 0.000 0.533 77 S N 1.070 116.413 115.700 -0.595 0.000 3.549 77 S HA -0.135 4.335 4.470 -0.000 0.000 0.366 77 S C 0.091 173.922 174.600 -1.281 0.000 1.012 77 S CA 0.898 58.264 58.200 -1.390 0.000 1.141 77 S CB -2.046 60.628 63.200 -0.877 0.000 0.910 77 S HN 0.838 nan 8.310 nan 0.000 0.471 78 T N 1.254 115.364 114.554 -0.739 0.000 2.848 78 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 78 T C 0.024 174.683 174.700 -0.068 0.000 0.995 78 T CA 0.070 61.957 62.100 -0.354 0.000 0.970 78 T CB 1.917 70.610 68.868 -0.292 0.000 0.976 78 T HN 0.510 nan 8.240 nan 0.000 0.441 79 A N 2.693 125.514 122.820 0.002 0.000 2.311 79 A HA 0.904 5.224 4.320 -0.000 0.000 0.334 79 A C -1.638 175.927 177.584 -0.033 0.000 1.139 79 A CA -0.672 51.484 52.037 0.200 0.000 0.830 79 A CB 0.849 20.082 19.000 0.388 0.000 1.234 79 A HN 0.813 nan 8.150 nan 0.000 0.483 80 Y N 0.176 120.702 120.300 0.378 0.000 2.524 80 Y HA 0.612 5.162 4.550 -0.000 0.000 0.347 80 Y C -0.097 175.738 175.900 -0.107 0.000 1.005 80 Y CA -0.769 57.428 58.100 0.162 0.000 1.025 80 Y CB 2.329 40.817 38.460 0.047 0.000 1.275 80 Y HN 0.589 nan 8.280 nan 0.000 0.460 81 M N 3.272 122.588 119.600 -0.474 0.000 2.197 81 M HA 0.356 4.836 4.480 -0.000 0.000 0.301 81 M C -1.581 174.417 176.300 -0.502 0.000 0.987 81 M CA -0.383 54.440 55.300 -0.795 0.000 0.921 81 M CB 1.677 33.176 32.600 -1.836 0.000 1.569 81 M HN 0.948 nan 8.290 nan 0.000 0.431 82 E N 4.499 124.497 120.200 -0.337 0.000 2.145 82 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 82 E C -2.021 174.409 176.600 -0.284 0.000 0.906 82 E CA -0.689 55.547 56.400 -0.272 0.000 0.761 82 E CB 1.744 31.334 29.700 -0.183 0.000 1.116 82 E HN 0.645 nan 8.360 nan 0.000 0.408 83 L N 4.259 125.310 121.223 -0.286 0.000 2.333 83 L HA 0.490 4.830 4.340 -0.000 0.000 0.280 83 L C -0.673 176.100 176.870 -0.161 0.000 1.004 83 L CA -0.158 54.540 54.840 -0.237 0.000 0.820 83 L CB 1.546 43.434 42.059 -0.285 0.000 1.247 83 L HN 0.649 nan 8.230 nan 0.000 0.416 84 S N 1.704 117.335 115.700 -0.115 0.000 2.759 84 S HA 0.676 5.146 4.470 -0.000 0.000 0.310 84 S C 0.119 174.692 174.600 -0.046 0.000 1.123 84 S CA -0.098 58.053 58.200 -0.082 0.000 0.959 84 S CB 1.333 64.483 63.200 -0.083 0.000 1.172 84 S HN 0.728 nan 8.310 nan 0.000 0.539 85 S N 0.095 115.774 115.700 -0.035 0.000 3.550 85 S HA -0.122 4.348 4.470 -0.000 0.000 0.372 85 S C 0.136 174.734 174.600 -0.003 0.000 0.966 85 S CA 0.229 58.418 58.200 -0.017 0.000 1.229 85 S CB -2.003 61.189 63.200 -0.013 0.000 0.917 85 S HN 0.590 nan 8.310 nan 0.000 0.496 86 L N 1.471 122.690 121.223 -0.007 0.000 2.485 86 L HA 0.222 4.562 4.340 -0.000 0.000 0.275 86 L C 1.121 178.006 176.870 0.026 0.000 1.207 86 L CA 0.467 55.313 54.840 0.010 0.000 0.855 86 L CB 0.253 42.310 42.059 -0.003 0.000 1.114 86 L HN 0.508 nan 8.230 nan 0.000 0.485 87 R N 0.292 120.821 120.500 0.048 0.000 2.888 87 R HA 0.412 4.752 4.340 -0.000 0.000 0.266 87 R C 0.757 177.095 176.300 0.063 0.000 1.020 87 R CA -0.304 55.824 56.100 0.046 0.000 0.963 87 R CB 1.289 31.616 30.300 0.045 0.000 1.197 87 R HN 0.572 nan 8.270 nan 0.000 0.481 88 S N 0.359 116.090 115.700 0.053 0.000 2.400 88 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 88 S C 1.032 175.683 174.600 0.085 0.000 1.025 88 S CA 1.560 59.798 58.200 0.064 0.000 0.993 88 S CB -0.384 62.841 63.200 0.042 0.000 0.808 88 S HN 0.755 nan 8.310 nan 0.000 0.478 89 E N 1.529 121.778 120.200 0.082 0.000 2.472 89 E HA -0.020 4.330 4.350 -0.000 0.000 0.200 89 E C 0.997 177.677 176.600 0.134 0.000 1.046 89 E CA 0.891 57.349 56.400 0.097 0.000 0.871 89 E CB -0.232 29.518 29.700 0.084 0.000 0.806 89 E HN 0.580 nan 8.360 nan 0.000 0.533 90 D N 0.132 120.623 120.400 0.153 0.000 2.355 90 D HA -0.030 4.610 4.640 -0.000 0.000 0.218 90 D C -0.065 176.382 176.300 0.245 0.000 1.004 90 D CA 0.430 54.562 54.000 0.219 0.000 0.880 90 D CB -0.075 40.843 40.800 0.197 0.000 0.911 90 D HN 0.022 nan 8.370 nan 0.000 0.528 91 T N 1.646 116.307 114.554 0.179 0.000 2.758 91 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 91 T C 0.276 175.063 174.700 0.144 0.000 0.963 91 T CA 0.154 62.358 62.100 0.175 0.000 1.201 91 T CB 0.409 69.370 68.868 0.154 0.000 0.906 91 T HN 0.164 nan 8.240 nan 0.000 0.528 92 A N 3.304 126.217 122.820 0.156 0.000 2.515 92 A HA 0.623 4.943 4.320 -0.000 0.000 0.292 92 A C -1.236 176.345 177.584 -0.005 0.000 1.065 92 A CA -0.824 51.213 52.037 -0.001 0.000 0.641 92 A CB 0.904 19.755 19.000 -0.249 0.000 1.306 92 A HN 0.528 nan 8.150 nan 0.000 0.441 93 V N 1.010 120.841 119.914 -0.138 0.000 2.394 93 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 93 V C -1.145 174.722 176.094 -0.380 0.000 1.031 93 V CA -0.122 62.070 62.300 -0.180 0.000 0.881 93 V CB 0.656 32.341 31.823 -0.230 0.000 0.982 93 V HN 0.661 nan 8.190 nan 0.000 0.451 94 Y N 4.243 124.436 120.300 -0.178 0.000 2.328 94 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 94 Y C -0.409 175.471 175.900 -0.033 0.000 1.008 94 Y CA -0.371 57.725 58.100 -0.006 0.000 1.129 94 Y CB 1.339 39.836 38.460 0.060 0.000 1.185 94 Y HN 0.531 nan 8.280 nan 0.000 0.476 95 Y N 1.890 122.425 120.300 0.392 0.000 2.409 95 Y HA 0.487 5.037 4.550 -0.000 0.000 0.343 95 Y C 0.132 176.016 175.900 -0.026 0.000 0.973 95 Y CA -1.515 56.737 58.100 0.253 0.000 1.064 95 Y CB 1.235 39.910 38.460 0.358 0.000 1.207 95 Y HN 0.716 nan 8.280 nan 0.000 0.452 96 c N 0.902 119.332 118.600 -0.282 0.000 2.398 96 c HA 1.000 5.570 4.570 -0.000 0.000 0.364 96 c C 0.092 173.893 174.090 -0.481 0.000 1.219 96 c CA -0.672 55.144 56.329 -0.854 0.000 2.312 96 c CB 0.125 41.883 42.510 -1.254 0.000 2.428 96 c HN 1.016 nan 8.230 nan 0.000 0.564 97 A N 2.378 124.833 122.820 -0.609 0.000 2.547 97 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 97 A C -0.699 176.678 177.584 -0.345 0.000 1.056 97 A CA -0.609 51.010 52.037 -0.697 0.000 0.688 97 A CB 1.065 19.094 19.000 -1.619 0.000 1.282 97 A HN 1.010 nan 8.150 nan 0.000 0.400 98 R N 1.022 121.431 120.500 -0.152 0.000 2.349 98 R HA 0.531 4.871 4.340 -0.000 0.000 0.299 98 R C -0.185 176.223 176.300 0.179 0.000 1.027 98 R CA -0.017 56.104 56.100 0.034 0.000 0.958 98 R CB 1.099 31.343 30.300 -0.094 0.000 1.047 98 R HN 0.734 nan 8.270 nan 0.000 0.468 99 S N 4.545 120.433 115.700 0.314 0.000 2.480 99 S HA 0.385 4.855 4.470 -0.000 0.000 0.286 99 S C -1.426 173.402 174.600 0.381 0.000 1.180 99 S CA -0.555 57.802 58.200 0.262 0.000 1.075 99 S CB 0.627 63.957 63.200 0.217 0.000 0.996 99 S HN 0.662 nan 8.310 nan 0.000 0.487 100 W N 4.970 126.260 121.300 -0.017 0.000 3.028 100 W HA 0.178 4.838 4.660 -0.000 0.000 0.315 100 W C -0.818 175.642 176.519 -0.098 0.000 1.062 100 W CA -0.398 56.951 57.345 0.008 0.000 1.226 100 W CB 0.514 30.032 29.460 0.096 0.000 1.100 100 W HN 0.846 nan 8.180 nan 0.000 0.364 101 E N 2.406 122.241 120.200 -0.608 0.000 2.228 101 E HA -0.181 4.169 4.350 -0.000 0.000 0.213 101 E C 0.388 176.792 176.600 -0.326 0.000 1.282 101 E CA 2.031 58.145 56.400 -0.476 0.000 0.707 101 E CB -1.247 28.203 29.700 -0.418 0.000 1.150 101 E HN 0.934 nan 8.360 nan 0.000 0.362 102 G N -0.589 107.939 108.800 -0.453 0.000 2.362 102 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.517 102 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.517 102 G C -1.161 173.396 174.900 -0.571 0.000 1.256 102 G CA -0.555 44.237 45.100 -0.514 0.000 1.027 102 G HN 0.086 nan 8.290 nan 0.000 0.491 103 F N 2.002 121.884 119.950 -0.113 0.000 2.451 103 F HA 0.466 4.993 4.527 -0.000 0.000 0.367 103 F C -1.015 174.722 175.800 -0.104 0.000 1.100 103 F CA -2.050 55.809 58.000 -0.236 0.000 1.171 103 F CB 1.772 40.459 39.000 -0.521 0.000 1.405 103 F HN 0.219 nan 8.300 nan 0.000 0.482 104 P HA -0.089 nan 4.420 nan 0.000 0.223 104 P C -0.571 176.489 177.300 -0.400 0.000 1.151 104 P CA 1.216 64.190 63.100 -0.209 0.000 0.787 104 P CB 0.324 31.806 31.700 -0.363 0.000 0.788 105 Y N -1.691 118.632 120.300 0.038 0.000 2.406 105 Y HA 0.462 5.012 4.550 -0.000 0.000 0.340 105 Y C -0.483 175.387 175.900 -0.050 0.000 0.975 105 Y CA -0.825 57.303 58.100 0.046 0.000 1.056 105 Y CB 1.177 39.595 38.460 -0.070 0.000 1.210 105 Y HN -0.179 nan 8.280 nan 0.000 0.448 106 W N 0.959 122.318 121.300 0.099 0.000 2.844 106 W HA 0.692 5.352 4.660 0.000 0.000 0.340 106 W C 0.354 176.909 176.519 0.060 0.000 1.093 106 W CA -1.186 56.166 57.345 0.012 0.000 1.212 106 W CB 1.687 31.099 29.460 -0.080 0.000 1.422 106 W HN 0.726 nan 8.180 nan 0.000 0.515 107 G N 1.404 110.370 108.800 0.277 0.000 2.651 107 G HA2 0.159 4.119 3.960 -0.000 0.000 0.260 107 G HA3 0.159 4.119 3.960 -0.000 0.000 0.260 107 G C 0.781 175.879 174.900 0.330 0.000 1.216 107 G CA -0.341 44.893 45.100 0.223 0.000 0.913 107 G HN 0.570 nan 8.290 nan 0.000 0.535 108 Q N -0.070 119.866 119.800 0.227 0.000 2.369 108 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 108 Q C 0.875 177.019 176.000 0.240 0.000 0.963 108 Q CA 1.138 57.072 55.803 0.219 0.000 0.894 108 Q CB -0.361 28.453 28.738 0.126 0.000 0.965 108 Q HN 1.831 nan 8.270 nan 0.000 0.475 109 G N -0.049 108.847 108.800 0.159 0.000 2.675 109 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 109 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 109 G C -0.938 173.922 174.900 -0.067 0.000 1.215 109 G CA -0.270 44.703 45.100 -0.211 0.000 0.777 109 G HN 0.207 nan 8.290 nan 0.000 0.638 110 T N 1.793 116.311 114.554 -0.061 0.000 2.890 110 T HA 0.621 4.971 4.350 -0.000 0.000 0.295 110 T C 0.232 174.965 174.700 0.056 0.000 0.993 110 T CA -0.137 61.985 62.100 0.036 0.000 0.979 110 T CB 1.536 70.465 68.868 0.102 0.000 0.967 110 T HN 0.795 nan 8.240 nan 0.000 0.441 111 T N 3.202 117.776 114.554 0.033 0.000 2.794 111 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 111 T C 0.033 174.781 174.700 0.081 0.000 0.949 111 T CA -0.368 61.766 62.100 0.057 0.000 1.101 111 T CB 0.542 69.422 68.868 0.020 0.000 0.905 111 T HN 0.327 nan 8.240 nan 0.000 0.516 112 V N 4.109 124.112 119.914 0.148 0.000 2.487 112 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 112 V C 0.182 176.357 176.094 0.135 0.000 1.028 112 V CA -0.819 61.546 62.300 0.108 0.000 0.860 112 V CB 2.012 33.862 31.823 0.045 0.000 0.991 112 V HN 0.939 nan 8.190 nan 0.000 0.427 113 T N 4.349 118.968 114.554 0.109 0.000 2.779 113 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 113 T C -0.334 174.465 174.700 0.166 0.000 0.987 113 T CA -0.390 61.804 62.100 0.156 0.000 0.966 113 T CB 1.570 70.535 68.868 0.162 0.000 0.933 113 T HN 0.348 nan 8.240 nan 0.000 0.442 114 V N 3.249 123.262 119.914 0.165 0.000 2.347 114 V HA 0.766 4.886 4.120 -0.000 0.000 0.280 114 V C 0.048 176.224 176.094 0.137 0.000 1.021 114 V CA -0.455 61.923 62.300 0.131 0.000 0.847 114 V CB 1.121 33.000 31.823 0.093 0.000 0.990 114 V HN 0.936 nan 8.190 nan 0.000 0.444 115 S N 2.707 118.484 115.700 0.128 0.000 2.537 115 S HA 0.363 4.833 4.470 -0.000 0.000 0.271 115 S C 0.690 175.260 174.600 -0.050 0.000 1.148 115 S CA 0.129 58.350 58.200 0.035 0.000 0.868 115 S CB 2.149 65.385 63.200 0.059 0.000 1.115 115 S HN 0.920 nan 8.310 nan 0.000 0.461 116 S N 2.165 117.794 115.700 -0.119 0.000 2.593 116 S HA 0.421 4.891 4.470 -0.000 0.000 0.217 116 S C 0.910 175.375 174.600 -0.225 0.000 0.966 116 S CA 0.218 58.343 58.200 -0.125 0.000 0.914 116 S CB -0.339 62.805 63.200 -0.094 0.000 0.776 116 S HN 1.163 nan 8.310 nan 0.000 0.523 117 A N 1.531 124.076 122.820 -0.459 0.000 2.425 117 A HA 0.583 4.903 4.320 -0.000 0.000 0.242 117 A C 0.448 177.721 177.584 -0.518 0.000 1.077 117 A CA -0.275 51.358 52.037 -0.674 0.000 0.781 117 A CB 0.204 18.429 19.000 -1.292 0.000 1.020 117 A HN 0.360 nan 8.150 nan 0.000 0.494 118 S N -0.066 115.487 115.700 -0.245 0.000 2.608 118 S HA 0.452 4.922 4.470 -0.000 0.000 0.291 118 S C 0.252 174.986 174.600 0.224 0.000 1.146 118 S CA -0.437 57.773 58.200 0.016 0.000 1.043 118 S CB 1.108 64.320 63.200 0.020 0.000 1.037 118 S HN 0.771 nan 8.310 nan 0.000 0.520 119 T N 3.680 118.433 114.554 0.332 0.000 2.866 119 T HA 0.114 4.464 4.350 -0.000 0.000 0.293 119 T C 0.002 174.869 174.700 0.278 0.000 1.005 119 T CA 0.620 62.945 62.100 0.374 0.000 1.162 119 T CB -0.168 68.845 68.868 0.242 0.000 0.968 119 T HN 0.419 nan 8.240 nan 0.000 0.530 120 K N 1.809 122.406 120.400 0.328 0.000 2.550 120 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 120 K C -0.025 176.688 176.600 0.188 0.000 0.943 120 K CA -0.697 55.720 56.287 0.216 0.000 0.806 120 K CB 1.718 34.312 32.500 0.158 0.000 1.289 120 K HN 0.735 nan 8.250 nan 0.000 0.435 121 G N 3.537 112.422 108.800 0.143 0.000 2.503 121 G HA2 0.379 4.339 3.960 -0.000 0.000 0.257 121 G HA3 0.379 4.339 3.960 -0.000 0.000 0.257 121 G C -2.461 172.429 174.900 -0.016 0.000 1.214 121 G CA -0.976 44.161 45.100 0.061 0.000 0.839 121 G HN 0.381 nan 8.290 nan 0.000 0.559 122 P HA 0.251 nan 4.420 nan 0.000 0.276 122 P C -0.343 176.895 177.300 -0.104 0.000 1.252 122 P CA -0.427 62.647 63.100 -0.043 0.000 0.802 122 P CB 1.328 32.967 31.700 -0.103 0.000 1.035 123 S N -0.056 115.551 115.700 -0.155 0.000 2.554 123 S HA 0.399 4.869 4.470 -0.000 0.000 0.278 123 S C -0.075 174.143 174.600 -0.636 0.000 1.242 123 S CA -0.569 57.389 58.200 -0.403 0.000 1.051 123 S CB 0.647 63.584 63.200 -0.437 0.000 0.986 123 S HN 0.204 nan 8.310 nan 0.000 0.502 124 V N 3.867 123.351 119.914 -0.718 0.000 2.444 124 V HA 0.508 4.628 4.120 -0.000 0.000 0.294 124 V C -1.008 174.753 176.094 -0.555 0.000 1.022 124 V CA -0.534 61.462 62.300 -0.507 0.000 0.850 124 V CB 0.480 32.149 31.823 -0.256 0.000 0.992 124 V HN 0.795 nan 8.190 nan 0.000 0.426 125 F N 5.797 125.766 119.950 0.032 0.000 2.508 125 F HA 0.625 5.152 4.527 -0.000 0.000 0.325 125 F C -2.142 173.692 175.800 0.055 0.000 1.090 125 F CA -2.713 55.311 58.000 0.039 0.000 0.945 125 F CB 2.412 41.437 39.000 0.041 0.000 1.156 125 F HN 0.290 nan 8.300 nan 0.000 0.463 126 P HA 0.180 nan 4.420 nan 0.000 0.275 126 P C -0.976 176.433 177.300 0.182 0.000 1.227 126 P CA -0.152 63.065 63.100 0.194 0.000 0.781 126 P CB 1.249 33.045 31.700 0.160 0.000 0.906 127 L N 2.237 123.569 121.223 0.181 0.000 2.297 127 L HA 0.457 4.797 4.340 -0.000 0.000 0.277 127 L C 0.837 177.777 176.870 0.117 0.000 1.040 127 L CA -0.809 54.114 54.840 0.139 0.000 0.867 127 L CB 0.719 42.865 42.059 0.145 0.000 1.244 127 L HN 0.366 nan 8.230 nan 0.000 0.433 128 A N 5.651 128.526 122.820 0.092 0.000 2.388 128 A HA 0.597 4.917 4.320 -0.000 0.000 0.257 128 A C -2.086 175.530 177.584 0.053 0.000 1.095 128 A CA -1.076 51.008 52.037 0.080 0.000 0.791 128 A CB -0.192 18.849 19.000 0.068 0.000 1.029 128 A HN 0.426 nan 8.150 nan 0.000 0.489 129 P HA 0.107 nan 4.420 nan 0.000 0.271 129 P C 0.143 177.456 177.300 0.021 0.000 1.216 129 P CA 0.016 63.127 63.100 0.018 0.000 0.776 129 P CB 0.967 32.672 31.700 0.009 0.000 0.881 130 S N 1.712 117.419 115.700 0.012 0.000 2.634 130 S HA 0.310 4.780 4.470 -0.000 0.000 0.261 130 S C 0.480 175.087 174.600 0.012 0.000 1.271 130 S CA -0.427 57.780 58.200 0.012 0.000 0.985 130 S CB 0.131 63.335 63.200 0.007 0.000 0.968 130 S HN 0.488 nan 8.310 nan 0.000 0.568 137 G N 0.595 109.393 108.800 -0.003 0.000 2.744 137 G HA2 0.382 4.342 3.960 -0.000 0.000 0.211 137 G HA3 0.382 4.342 3.960 -0.000 0.000 0.211 137 G C 0.841 175.735 174.900 -0.009 0.000 1.146 137 G CA 1.772 46.870 45.100 -0.003 0.000 0.787 137 G HN 1.175 nan 8.290 nan 0.000 0.534 138 T N -1.998 112.547 114.554 -0.014 0.000 2.888 138 T HA 0.755 5.105 4.350 -0.000 0.000 0.284 138 T C -0.515 174.165 174.700 -0.033 0.000 1.017 138 T CA -0.320 61.764 62.100 -0.027 0.000 1.022 138 T CB 2.422 71.271 68.868 -0.032 0.000 1.013 138 T HN 0.404 nan 8.240 nan 0.000 0.465 139 A N 1.437 124.224 122.820 -0.055 0.000 2.374 139 A HA 0.918 5.238 4.320 -0.000 0.000 0.317 139 A C -0.118 177.405 177.584 -0.101 0.000 1.094 139 A CA -0.903 51.097 52.037 -0.062 0.000 0.765 139 A CB 1.255 20.220 19.000 -0.059 0.000 1.268 139 A HN 1.502 nan 8.150 nan 0.000 0.438 140 A N 1.234 124.005 122.820 -0.081 0.000 2.330 140 A HA 0.801 5.121 4.320 -0.000 0.000 0.327 140 A C -0.427 177.097 177.584 -0.099 0.000 1.155 140 A CA -0.415 51.563 52.037 -0.098 0.000 0.803 140 A CB 0.378 19.355 19.000 -0.038 0.000 1.208 140 A HN 1.909 nan 8.150 nan 0.000 0.477 141 L N -0.273 120.855 121.223 -0.158 0.000 2.397 141 L HA 1.098 5.438 4.340 -0.000 0.000 0.251 141 L C 0.020 176.865 176.870 -0.042 0.000 1.064 141 L CA -0.375 54.416 54.840 -0.081 0.000 0.859 141 L CB 1.702 43.707 42.059 -0.090 0.000 1.468 141 L HN 1.160 nan 8.230 nan 0.000 0.411 142 G N -1.302 107.604 108.800 0.176 0.000 2.489 142 G HA2 0.563 4.523 3.960 -0.000 0.000 0.305 142 G HA3 0.563 4.523 3.960 -0.000 0.000 0.305 142 G C -2.097 173.079 174.900 0.461 0.000 1.311 142 G CA -0.485 44.855 45.100 0.399 0.000 0.813 142 G HN 0.790 nan 8.290 nan 0.000 0.480 143 c N -0.437 118.411 118.600 0.413 0.000 2.547 143 c HA 0.716 5.286 4.570 -0.000 0.000 0.313 143 c C -0.442 173.766 174.090 0.197 0.000 1.191 143 c CA -0.558 55.902 56.329 0.220 0.000 1.474 143 c CB 0.739 43.274 42.510 0.041 0.000 2.081 143 c HN 0.789 nan 8.230 nan 0.000 0.476 144 L N 4.278 125.612 121.223 0.185 0.000 2.282 144 L HA 0.723 5.063 4.340 -0.000 0.000 0.288 144 L C -0.597 176.346 176.870 0.121 0.000 1.033 144 L CA 0.196 55.150 54.840 0.190 0.000 0.807 144 L CB 1.258 43.467 42.059 0.251 0.000 1.209 144 L HN 0.513 nan 8.230 nan 0.000 0.423 145 V N 5.850 125.833 119.914 0.116 0.000 2.293 145 V HA 0.439 4.558 4.120 -0.000 0.000 0.275 145 V C -0.018 176.190 176.094 0.190 0.000 1.021 145 V CA -0.660 61.676 62.300 0.059 0.000 0.815 145 V CB 0.810 32.645 31.823 0.021 0.000 1.025 145 V HN 0.723 nan 8.190 nan 0.000 0.448 146 K N 2.792 123.271 120.400 0.131 0.000 2.207 146 K HA 0.485 4.805 4.320 -0.000 0.000 0.255 146 K C -0.786 175.915 176.600 0.169 0.000 0.941 146 K CA -0.508 55.892 56.287 0.188 0.000 0.825 146 K CB 1.080 33.733 32.500 0.255 0.000 1.119 146 K HN 0.608 nan 8.250 nan 0.000 0.430 147 D N 1.905 122.377 120.400 0.121 0.000 2.800 147 D HA -0.189 4.451 4.640 -0.000 0.000 0.248 147 D C -1.364 174.997 176.300 0.103 0.000 1.091 147 D CA 1.130 55.168 54.000 0.065 0.000 0.746 147 D CB -1.435 39.412 40.800 0.078 0.000 1.062 147 D HN 0.502 nan 8.370 nan 0.000 0.431 148 Y N -1.503 118.822 120.300 0.043 0.000 2.598 148 Y HA 0.823 5.373 4.550 0.000 0.000 0.340 148 Y C -1.012 175.030 175.900 0.238 0.000 1.038 148 Y CA -1.687 56.395 58.100 -0.029 0.000 1.100 148 Y CB 1.611 39.857 38.460 -0.357 0.000 1.281 148 Y HN -0.030 nan 8.280 nan 0.000 0.488 149 F N 3.218 123.291 119.950 0.204 0.000 2.650 149 F HA 0.661 5.188 4.527 0.000 0.000 0.310 149 F C -2.948 173.105 175.800 0.422 0.000 1.112 149 F CA -2.104 56.084 58.000 0.312 0.000 0.986 149 F CB 2.420 41.526 39.000 0.177 0.000 1.285 149 F HN 0.457 nan 8.300 nan 0.000 0.440 150 P HA 0.203 nan 4.420 nan 0.000 0.306 150 P C -0.968 176.274 177.300 -0.097 0.000 1.309 150 P CA -0.205 62.375 63.100 -0.867 0.000 0.759 150 P CB 0.926 32.088 31.700 -0.896 0.000 1.314 151 E N 0.109 120.118 120.200 -0.319 0.000 2.392 151 E HA 0.210 4.560 4.350 -0.000 0.000 0.259 151 E C -1.709 174.835 176.600 -0.094 0.000 1.108 151 E CA -0.856 55.437 56.400 -0.178 0.000 0.916 151 E CB -0.334 29.128 29.700 -0.398 0.000 0.989 151 E HN 0.446 nan 8.360 nan 0.000 0.432 152 P HA 0.302 nan 4.420 nan 0.000 0.288 152 P C -0.873 176.415 177.300 -0.021 0.000 1.297 152 P CA -0.608 62.476 63.100 -0.027 0.000 0.864 152 P CB 1.228 32.897 31.700 -0.051 0.000 1.237 153 V N -2.939 116.905 119.914 -0.117 0.000 2.864 153 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 153 V C -0.275 175.750 176.094 -0.116 0.000 1.073 153 V CA -0.620 61.563 62.300 -0.195 0.000 0.956 153 V CB 1.221 32.744 31.823 -0.500 0.000 1.023 153 V HN 0.806 nan 8.190 nan 0.000 0.435 154 T N 0.532 115.024 114.554 -0.103 0.000 2.885 154 T HA 0.837 5.187 4.350 -0.000 0.000 0.285 154 T C -0.685 173.962 174.700 -0.088 0.000 1.019 154 T CA -0.727 61.330 62.100 -0.072 0.000 1.010 154 T CB 1.612 70.444 68.868 -0.059 0.000 1.022 154 T HN 0.995 nan 8.240 nan 0.000 0.466 155 V N 2.627 122.502 119.914 -0.065 0.000 2.638 155 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 155 V C -0.000 176.045 176.094 -0.082 0.000 1.052 155 V CA -0.763 61.473 62.300 -0.106 0.000 0.885 155 V CB 1.747 33.529 31.823 -0.068 0.000 0.999 155 V HN 1.301 nan 8.190 nan 0.000 0.424 156 S N 2.459 118.060 115.700 -0.166 0.000 2.671 156 S HA 0.844 5.314 4.470 -0.000 0.000 0.299 156 S C -1.727 172.726 174.600 -0.245 0.000 1.116 156 S CA -0.820 57.336 58.200 -0.073 0.000 0.912 156 S CB 1.976 65.158 63.200 -0.029 0.000 1.130 156 S HN 0.524 nan 8.310 nan 0.000 0.501 157 W N 0.692 122.002 121.300 0.016 0.000 2.656 157 W HA 0.536 5.196 4.660 -0.000 0.000 0.327 157 W C -0.258 176.287 176.519 0.043 0.000 1.041 157 W CA -0.294 57.076 57.345 0.042 0.000 1.229 157 W CB 0.885 30.378 29.460 0.055 0.000 1.397 157 W HN 0.823 nan 8.180 nan 0.000 0.479 158 N N 1.776 120.614 118.700 0.229 0.000 2.714 158 N HA -0.239 4.501 4.740 -0.000 0.000 0.252 158 N C 0.152 175.705 175.510 0.071 0.000 1.014 158 N CA 1.642 54.773 53.050 0.134 0.000 0.735 158 N CB -1.711 36.868 38.487 0.154 0.000 0.924 158 N HN 0.525 nan 8.380 nan 0.000 0.540 159 S N -2.622 113.097 115.700 0.031 0.000 3.581 159 S HA -0.134 4.336 4.470 -0.000 0.000 0.354 159 S C 1.396 176.010 174.600 0.024 0.000 1.059 159 S CA 1.867 60.072 58.200 0.007 0.000 1.060 159 S CB -1.539 61.660 63.200 -0.002 0.000 0.908 159 S HN 1.599 nan 8.310 nan 0.000 0.475 160 G N -0.659 108.172 108.800 0.052 0.000 2.194 160 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.236 160 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.236 160 G C 0.823 175.759 174.900 0.061 0.000 0.987 160 G CA 0.805 45.937 45.100 0.053 0.000 0.635 160 G HN 1.645 nan 8.290 nan 0.000 0.520 161 A N -0.861 122.000 122.820 0.068 0.000 2.066 161 A HA 0.566 4.886 4.320 -0.000 0.000 0.218 161 A C 1.162 178.794 177.584 0.080 0.000 1.157 161 A CA 1.655 53.728 52.037 0.061 0.000 0.670 161 A CB 0.057 19.087 19.000 0.051 0.000 0.804 161 A HN 1.255 nan 8.150 nan 0.000 0.453 162 L N 0.994 122.294 121.223 0.129 0.000 2.277 162 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 162 L C 0.924 177.858 176.870 0.107 0.000 1.028 162 L CA 0.806 55.726 54.840 0.133 0.000 0.835 162 L CB 1.280 43.471 42.059 0.221 0.000 1.215 162 L HN 0.282 nan 8.230 nan 0.000 0.425 163 T N -1.380 113.198 114.554 0.039 0.000 2.989 163 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 163 T C 0.735 175.400 174.700 -0.057 0.000 0.981 163 T CA 0.073 62.178 62.100 0.008 0.000 0.980 163 T CB -0.079 68.793 68.868 0.008 0.000 1.133 163 T HN 0.423 nan 8.240 nan 0.000 0.489 164 S N 1.297 116.961 115.700 -0.061 0.000 2.531 164 S HA 0.487 4.957 4.470 -0.000 0.000 0.279 164 S C 1.511 176.017 174.600 -0.157 0.000 1.305 164 S CA 0.331 58.474 58.200 -0.094 0.000 1.058 164 S CB 0.394 63.557 63.200 -0.061 0.000 0.899 164 S HN 1.089 nan 8.310 nan 0.000 0.493 165 G N 1.693 110.368 108.800 -0.207 0.000 2.179 165 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 165 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 165 G C 0.091 174.745 174.900 -0.409 0.000 0.977 165 G CA 0.045 44.981 45.100 -0.273 0.000 0.641 165 G HN 0.696 nan 8.290 nan 0.000 0.533 166 V N 2.459 122.130 119.914 -0.405 0.000 2.498 166 V HA 0.525 4.645 4.120 -0.000 0.000 0.279 166 V C 0.173 175.964 176.094 -0.505 0.000 1.048 166 V CA -0.558 61.517 62.300 -0.376 0.000 0.967 166 V CB 1.364 33.083 31.823 -0.173 0.000 0.988 166 V HN 0.348 nan 8.190 nan 0.000 0.473 167 H N 2.226 121.212 119.070 -0.140 0.000 2.658 167 H HA 0.410 4.966 4.556 0.000 0.000 0.337 167 H C -0.465 174.723 175.328 -0.233 0.000 1.009 167 H CA -0.428 55.455 56.048 -0.275 0.000 1.231 167 H CB 2.005 31.485 29.762 -0.469 0.000 1.508 167 H HN 0.542 nan 8.280 nan 0.000 0.517 168 T N 4.922 119.430 114.554 -0.076 0.000 2.758 168 T HA 0.320 4.670 4.350 -0.000 0.000 0.285 168 T C 0.244 174.906 174.700 -0.064 0.000 0.981 168 T CA -0.463 61.656 62.100 0.032 0.000 0.965 168 T CB 0.251 69.176 68.868 0.094 0.000 0.927 168 T HN 0.180 nan 8.240 nan 0.000 0.448 169 F N 3.340 123.367 119.950 0.128 0.000 2.370 169 F HA 0.426 4.953 4.527 -0.000 0.000 0.324 169 F C -1.666 174.191 175.800 0.095 0.000 1.116 169 F CA -2.371 55.689 58.000 0.100 0.000 1.123 169 F CB 0.213 39.267 39.000 0.090 0.000 1.238 169 F HN 0.333 nan 8.300 nan 0.000 0.536 170 P HA 0.125 nan 4.420 nan 0.000 0.265 170 P C -0.895 176.535 177.300 0.216 0.000 1.193 170 P CA -0.234 62.982 63.100 0.194 0.000 0.765 170 P CB 0.314 32.112 31.700 0.163 0.000 0.823 171 A N 3.097 126.035 122.820 0.197 0.000 2.466 171 A HA 0.393 4.713 4.320 -0.000 0.000 0.238 171 A C 0.276 177.995 177.584 0.225 0.000 1.074 171 A CA -0.149 52.028 52.037 0.232 0.000 0.774 171 A CB -0.168 18.977 19.000 0.242 0.000 1.015 171 A HN 0.482 nan 8.150 nan 0.000 0.498 172 V N 0.281 120.318 119.914 0.205 0.000 2.581 172 V HA 0.697 4.817 4.120 -0.000 0.000 0.303 172 V C -0.347 175.811 176.094 0.107 0.000 1.041 172 V CA -1.061 61.325 62.300 0.143 0.000 0.907 172 V CB 1.340 33.208 31.823 0.074 0.000 0.994 172 V HN 0.860 nan 8.190 nan 0.000 0.442 173 L N 4.129 125.361 121.223 0.014 0.000 2.260 173 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 173 L C 0.344 177.122 176.870 -0.154 0.000 1.057 173 L CA 0.444 55.149 54.840 -0.224 0.000 0.811 173 L CB 0.750 42.658 42.059 -0.252 0.000 1.184 173 L HN 0.908 nan 8.230 nan 0.000 0.429 174 Q N 1.850 121.543 119.800 -0.178 0.000 2.318 174 Q HA 0.212 4.552 4.340 -0.000 0.000 0.222 174 Q C 1.262 177.193 176.000 -0.115 0.000 1.003 174 Q CA 0.312 56.049 55.803 -0.110 0.000 0.936 174 Q CB 0.826 29.511 28.738 -0.089 0.000 1.204 174 Q HN 0.817 nan 8.270 nan 0.000 0.524 175 S N -0.601 115.052 115.700 -0.078 0.000 2.447 175 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 175 S C 1.803 176.352 174.600 -0.085 0.000 1.006 175 S CA 1.100 59.256 58.200 -0.073 0.000 0.957 175 S CB -0.379 62.791 63.200 -0.050 0.000 0.773 175 S HN 0.683 nan 8.310 nan 0.000 0.507 176 S N 1.163 116.810 115.700 -0.089 0.000 2.469 176 S HA 0.225 4.695 4.470 -0.000 0.000 0.238 176 S C 1.810 176.324 174.600 -0.144 0.000 0.998 176 S CA 0.834 58.976 58.200 -0.097 0.000 0.957 176 S CB -1.107 62.045 63.200 -0.080 0.000 0.764 176 S HN 1.494 nan 8.310 nan 0.000 0.514 177 G N 0.334 109.025 108.800 -0.182 0.000 2.176 177 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 177 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 177 G C -0.092 174.620 174.900 -0.313 0.000 0.979 177 G CA 0.339 45.285 45.100 -0.256 0.000 0.641 177 G HN 0.565 nan 8.290 nan 0.000 0.530 178 L N -0.264 120.808 121.223 -0.251 0.000 2.344 178 L HA 0.697 5.037 4.340 -0.000 0.000 0.272 178 L C 0.495 177.159 176.870 -0.343 0.000 1.035 178 L CA -1.516 53.198 54.840 -0.209 0.000 0.807 178 L CB 0.933 42.935 42.059 -0.095 0.000 1.237 178 L HN 0.064 nan 8.230 nan 0.000 0.442 179 Y N 0.222 120.308 120.300 -0.357 0.000 2.354 179 Y HA 0.438 4.988 4.550 0.000 0.000 0.322 179 Y C 0.543 176.159 175.900 -0.474 0.000 1.253 179 Y CA -0.009 57.786 58.100 -0.509 0.000 1.272 179 Y CB 1.773 39.716 38.460 -0.863 0.000 1.255 179 Y HN 0.458 nan 8.280 nan 0.000 0.500 180 S N 2.215 117.916 115.700 0.002 0.000 2.540 180 S HA 0.782 5.252 4.470 -0.000 0.000 0.275 180 S C -1.869 172.874 174.600 0.237 0.000 1.123 180 S CA -0.635 57.651 58.200 0.144 0.000 0.907 180 S CB 0.675 63.934 63.200 0.098 0.000 1.081 180 S HN 0.559 nan 8.310 nan 0.000 0.476 181 L N 1.894 123.298 121.223 0.300 0.000 2.469 181 L HA 0.987 5.327 4.340 -0.000 0.000 0.256 181 L C -0.651 176.355 176.870 0.228 0.000 1.006 181 L CA -0.579 54.419 54.840 0.262 0.000 0.832 181 L CB 1.405 43.642 42.059 0.297 0.000 1.421 181 L HN 0.615 nan 8.230 nan 0.000 0.410 182 S N 0.262 116.112 115.700 0.251 0.000 2.600 182 S HA 0.900 5.370 4.470 -0.000 0.000 0.300 182 S C -0.494 174.353 174.600 0.413 0.000 1.087 182 S CA -0.407 57.958 58.200 0.274 0.000 0.965 182 S CB 1.542 64.853 63.200 0.184 0.000 1.089 182 S HN 1.122 nan 8.310 nan 0.000 0.496 183 S N 0.613 116.549 115.700 0.393 0.000 2.557 183 S HA 0.722 5.192 4.470 -0.000 0.000 0.291 183 S C -0.734 174.170 174.600 0.507 0.000 1.116 183 S CA -0.448 58.026 58.200 0.458 0.000 0.992 183 S CB 0.743 64.209 63.200 0.443 0.000 1.028 183 S HN 1.623 nan 8.310 nan 0.000 0.484 184 V N 2.251 122.382 119.914 0.361 0.000 3.001 184 V HA 1.005 5.125 4.120 -0.000 0.000 0.314 184 V C -0.798 175.177 176.094 -0.198 0.000 1.099 184 V CA -0.691 61.691 62.300 0.136 0.000 0.989 184 V CB 1.539 33.494 31.823 0.220 0.000 1.040 184 V HN 0.739 nan 8.190 nan 0.000 0.434 185 V N 2.415 122.052 119.914 -0.462 0.000 2.888 185 V HA 0.822 4.941 4.120 -0.000 0.000 0.309 185 V C -0.077 175.780 176.094 -0.395 0.000 1.114 185 V CA 0.526 62.484 62.300 -0.570 0.000 0.940 185 V CB 2.617 33.835 31.823 -1.010 0.000 1.021 185 V HN 1.483 nan 8.190 nan 0.000 0.426 186 T N 3.681 118.066 114.554 -0.281 0.000 2.829 186 T HA 0.835 5.185 4.350 -0.000 0.000 0.282 186 T C -0.457 174.106 174.700 -0.228 0.000 0.990 186 T CA -0.227 61.748 62.100 -0.208 0.000 1.028 186 T CB 1.379 70.185 68.868 -0.104 0.000 0.951 186 T HN 1.590 nan 8.240 nan 0.000 0.460 187 V N -1.056 118.729 119.914 -0.216 0.000 3.159 187 V HA 0.777 4.897 4.120 -0.000 0.000 0.308 187 V C -3.241 172.800 176.094 -0.088 0.000 1.190 187 V CA -3.314 58.885 62.300 -0.170 0.000 1.037 187 V CB 1.467 33.119 31.823 -0.286 0.000 1.060 187 V HN 0.641 nan 8.190 nan 0.000 0.437 188 P HA 0.185 nan 4.420 nan 0.000 0.261 188 P C 0.973 178.275 177.300 0.004 0.000 1.183 188 P CA 0.553 63.649 63.100 -0.007 0.000 0.761 188 P CB 0.842 32.551 31.700 0.016 0.000 0.785 189 S N 2.334 118.033 115.700 -0.001 0.000 2.392 189 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 189 S C 1.923 176.541 174.600 0.030 0.000 1.041 189 S CA 2.119 60.325 58.200 0.010 0.000 1.026 189 S CB -0.713 62.490 63.200 0.006 0.000 0.845 189 S HN 0.704 nan 8.310 nan 0.000 0.465 190 S N 1.713 117.430 115.700 0.029 0.000 2.399 190 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 190 S C 1.913 176.543 174.600 0.050 0.000 1.022 190 S CA 1.311 59.531 58.200 0.033 0.000 0.983 190 S CB -0.725 62.490 63.200 0.025 0.000 0.803 190 S HN 0.645 nan 8.310 nan 0.000 0.480 191 S N 2.107 117.851 115.700 0.074 0.000 2.507 191 S HA 0.120 4.590 4.470 -0.000 0.000 0.235 191 S C 1.368 176.066 174.600 0.164 0.000 0.988 191 S CA 0.293 58.564 58.200 0.119 0.000 0.944 191 S CB -1.062 62.251 63.200 0.188 0.000 0.762 191 S HN 0.577 nan 8.310 nan 0.000 0.526 192 L N 1.563 122.872 121.223 0.143 0.000 3.084 192 L HA 0.118 4.458 4.340 -0.000 0.000 0.266 192 L C 1.435 178.372 176.870 0.112 0.000 1.149 192 L CA 0.513 55.449 54.840 0.160 0.000 0.931 192 L CB -1.153 40.967 42.059 0.103 0.000 1.211 192 L HN 0.694 nan 8.230 nan 0.000 0.428 193 G N -1.356 107.487 108.800 0.073 0.000 4.553 193 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.222 193 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.222 193 G C 0.426 175.336 174.900 0.018 0.000 0.795 193 G CA 0.339 45.462 45.100 0.039 0.000 1.181 193 G HN 0.273 nan 8.290 nan 0.000 0.766 194 T N -3.985 110.568 114.554 -0.001 0.000 3.384 194 T HA 0.206 4.556 4.350 -0.000 0.000 0.269 194 T C 0.023 174.687 174.700 -0.060 0.000 0.852 194 T CA 0.373 62.462 62.100 -0.018 0.000 0.813 194 T CB 0.442 69.308 68.868 -0.005 0.000 1.220 194 T HN 0.176 nan 8.240 nan 0.000 0.742 195 Q N 1.685 121.422 119.800 -0.104 0.000 2.306 195 Q HA 0.761 5.101 4.340 -0.000 0.000 0.265 195 Q C -1.094 174.663 176.000 -0.405 0.000 1.022 195 Q CA -0.125 55.514 55.803 -0.274 0.000 0.853 195 Q CB 2.143 30.662 28.738 -0.365 0.000 1.327 195 Q HN 0.354 nan 8.270 nan 0.000 0.449 196 T N 2.299 116.591 114.554 -0.437 0.000 2.794 196 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 196 T C -1.107 173.312 174.700 -0.469 0.000 0.987 196 T CA -0.300 61.617 62.100 -0.306 0.000 0.993 196 T CB 0.278 69.068 68.868 -0.130 0.000 0.939 196 T HN 0.311 nan 8.240 nan 0.000 0.449 197 Y N 2.494 122.871 120.300 0.128 0.000 2.328 197 Y HA 0.600 5.150 4.550 0.000 0.000 0.333 197 Y C 0.071 176.131 175.900 0.266 0.000 0.958 197 Y CA -0.972 57.267 58.100 0.232 0.000 1.167 197 Y CB 1.057 39.656 38.460 0.230 0.000 1.151 197 Y HN 0.438 nan 8.280 nan 0.000 0.470 198 I N 4.047 124.838 120.570 0.369 0.000 2.466 198 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 198 I C -0.584 175.446 176.117 -0.144 0.000 1.026 198 I CA -0.935 60.435 61.300 0.117 0.000 1.078 198 I CB 1.401 39.424 38.000 0.038 0.000 1.249 198 I HN 0.668 nan 8.210 nan 0.000 0.429 199 c N 4.734 123.026 118.600 -0.513 0.000 2.330 199 c HA 0.548 5.118 4.570 -0.000 0.000 0.344 199 c C -0.323 173.458 174.090 -0.515 0.000 1.273 199 c CA -0.698 55.004 56.329 -1.044 0.000 1.879 199 c CB 0.049 41.716 42.510 -1.405 0.000 2.376 199 c HN 0.706 nan 8.230 nan 0.000 0.534 200 N N 3.375 121.805 118.700 -0.450 0.000 2.444 200 N HA 0.492 5.231 4.740 -0.000 0.000 0.262 200 N C -1.013 174.355 175.510 -0.237 0.000 0.974 200 N CA -0.262 52.635 53.050 -0.256 0.000 0.933 200 N CB 2.022 40.406 38.487 -0.171 0.000 1.137 200 N HN 0.638 nan 8.380 nan 0.000 0.498 201 V N 2.278 122.077 119.914 -0.192 0.000 2.513 201 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 201 V C -0.131 175.888 176.094 -0.124 0.000 1.035 201 V CA -0.761 61.438 62.300 -0.168 0.000 0.889 201 V CB 1.782 33.498 31.823 -0.177 0.000 0.988 201 V HN 0.622 nan 8.190 nan 0.000 0.440 202 N N 2.064 120.698 118.700 -0.110 0.000 2.410 202 N HA 0.310 5.050 4.740 -0.000 0.000 0.287 202 N C -1.234 174.242 175.510 -0.058 0.000 1.044 202 N CA -0.481 52.522 53.050 -0.078 0.000 0.881 202 N CB 1.358 39.799 38.487 -0.077 0.000 1.405 202 N HN 0.845 nan 8.380 nan 0.000 0.490 203 H N 3.557 122.535 119.070 -0.153 0.000 2.792 203 H HA 0.258 4.814 4.556 -0.000 0.000 0.298 203 H C 0.170 175.440 175.328 -0.096 0.000 1.042 203 H CA -0.272 55.680 56.048 -0.161 0.000 1.300 203 H CB 0.988 30.640 29.762 -0.183 0.000 1.431 203 H HN 0.556 nan 8.280 nan 0.000 0.496 204 K N 3.409 123.600 120.400 -0.348 0.000 2.057 204 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 204 K C -0.990 175.432 176.600 -0.298 0.000 1.050 204 K CA 1.046 57.178 56.287 -0.257 0.000 0.935 204 K CB -0.461 31.929 32.500 -0.183 0.000 0.715 204 K HN 0.456 nan 8.250 nan 0.000 0.439 205 P HA -0.147 nan 4.420 nan 0.000 0.219 205 P C 0.843 178.059 177.300 -0.140 0.000 1.146 205 P CA 1.399 64.322 63.100 -0.296 0.000 0.808 205 P CB 0.114 31.614 31.700 -0.332 0.000 0.779 206 S N -3.031 112.598 115.700 -0.118 0.000 2.559 206 S HA 0.154 4.624 4.470 -0.000 0.000 0.226 206 S C 0.823 175.440 174.600 0.029 0.000 1.000 206 S CA -0.113 58.129 58.200 0.070 0.000 0.948 206 S CB -1.038 62.325 63.200 0.271 0.000 0.870 206 S HN -0.017 nan 8.310 nan 0.000 0.497 207 N N 1.814 120.494 118.700 -0.033 0.000 2.708 207 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 207 N C -1.069 174.438 175.510 -0.005 0.000 1.017 207 N CA 1.081 54.113 53.050 -0.030 0.000 0.742 207 N CB -1.853 36.619 38.487 -0.024 0.000 0.943 207 N HN 0.526 nan 8.380 nan 0.000 0.539 208 T N 1.681 116.249 114.554 0.023 0.000 2.729 208 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 208 T C 0.218 174.908 174.700 -0.016 0.000 0.928 208 T CA -0.203 61.909 62.100 0.020 0.000 1.045 208 T CB 0.780 69.681 68.868 0.056 0.000 0.902 208 T HN 0.121 nan 8.240 nan 0.000 0.500 209 K N 2.864 123.244 120.400 -0.033 0.000 2.502 209 K HA 0.627 4.947 4.320 -0.000 0.000 0.254 209 K C -1.284 175.281 176.600 -0.059 0.000 0.947 209 K CA -0.699 55.558 56.287 -0.051 0.000 0.834 209 K CB 2.142 34.614 32.500 -0.046 0.000 1.112 209 K HN 0.288 nan 8.250 nan 0.000 0.427 210 V N 2.542 122.407 119.914 -0.081 0.000 2.709 210 V HA 0.303 4.423 4.120 -0.000 0.000 0.308 210 V C -1.025 175.006 176.094 -0.106 0.000 1.062 210 V CA -0.923 61.324 62.300 -0.089 0.000 0.901 210 V CB 2.170 33.928 31.823 -0.108 0.000 1.003 210 V HN 0.701 nan 8.190 nan 0.000 0.425 211 D N 3.560 123.906 120.400 -0.089 0.000 2.425 211 D HA 0.400 5.040 4.640 -0.000 0.000 0.240 211 D C -0.562 175.691 176.300 -0.079 0.000 1.080 211 D CA -0.576 53.366 54.000 -0.097 0.000 0.836 211 D CB 2.381 43.139 40.800 -0.070 0.000 1.125 211 D HN 0.327 nan 8.370 nan 0.000 0.525 212 K N 1.907 122.247 120.400 -0.100 0.000 2.339 212 K HA 0.196 4.516 4.320 -0.000 0.000 0.264 212 K C -0.467 176.126 176.600 -0.012 0.000 0.986 212 K CA -0.710 55.547 56.287 -0.051 0.000 0.866 212 K CB 1.113 33.579 32.500 -0.058 0.000 1.103 212 K HN 0.078 nan 8.250 nan 0.000 0.441 213 K N 3.563 123.982 120.400 0.031 0.000 2.339 213 K HA 0.214 4.534 4.320 -0.000 0.000 0.286 213 K C -1.011 175.664 176.600 0.125 0.000 1.050 213 K CA -0.446 55.889 56.287 0.080 0.000 0.956 213 K CB 0.613 33.150 32.500 0.062 0.000 0.990 213 K HN 0.374 nan 8.250 nan 0.000 0.475 214 V N 5.923 125.959 119.914 0.204 0.000 2.357 214 V HA 0.249 4.369 4.120 -0.000 0.000 0.284 214 V C -0.435 175.788 176.094 0.214 0.000 1.018 214 V CA -0.538 61.898 62.300 0.227 0.000 0.841 214 V CB 1.005 33.026 31.823 0.331 0.000 0.991 214 V HN 0.924 nan 8.190 nan 0.000 0.437 215 E N 5.009 125.301 120.200 0.152 0.000 2.393 215 E HA 0.661 5.010 4.350 -0.000 0.000 0.273 215 E C -3.075 173.582 176.600 0.096 0.000 0.918 215 E CA -2.530 53.947 56.400 0.128 0.000 0.773 215 E CB 1.821 31.582 29.700 0.103 0.000 1.275 215 E HN 0.302 nan 8.360 nan 0.000 0.451 216 P HA -0.109 nan 4.420 nan 0.000 0.267 216 P C -0.617 176.714 177.300 0.051 0.000 1.195 216 P CA 0.696 63.832 63.100 0.060 0.000 0.773 216 P CB 0.296 32.027 31.700 0.053 0.000 0.837 217 K N 0.000 120.425 120.400 0.042 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 56.307 56.287 0.034 0.000 0.838 217 K CB 0.000 32.518 32.500 0.030 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543