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 2vl5_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAD LVRPGVSVKL ScKASGYTFT SYWMNWVKQR PGQGLEWIGM DATA SEQUENCE IHPSDSETRL SQKFKDKATL TVDKSSSTAY MQLSSPTSED SAVYYcARLK DATA SEQUENCE PGGTWFAYWG QGTLVTVSAA KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEP 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 0.000 176.004 176.000 0.006 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 2 V N 4.616 124.498 119.914 -0.054 0.000 2.509 2 V HA 0.005 4.122 4.120 -0.004 0.000 0.297 2 V C 0.136 176.176 176.094 -0.090 0.000 1.014 2 V CA 0.910 63.119 62.300 -0.151 0.000 1.127 2 V CB 0.282 31.689 31.823 -0.694 0.000 0.925 2 V HN 0.638 nan 8.190 nan 0.000 0.480 3 Q N 5.448 125.250 119.800 0.003 0.000 2.416 3 Q HA 0.727 5.065 4.340 -0.004 0.000 0.281 3 Q C -1.794 174.234 176.000 0.047 0.000 1.067 3 Q CA -1.069 54.752 55.803 0.030 0.000 0.809 3 Q CB 2.613 31.373 28.738 0.037 0.000 1.418 3 Q HN 0.560 nan 8.270 nan 0.000 0.411 4 L N 1.940 123.193 121.223 0.049 0.000 2.345 4 L HA 0.419 4.757 4.340 -0.004 0.000 0.274 4 L C -0.454 176.432 176.870 0.027 0.000 0.999 4 L CA -0.558 54.300 54.840 0.030 0.000 0.849 4 L CB 1.864 43.935 42.059 0.021 0.000 1.220 4 L HN 0.584 nan 8.230 nan 0.000 0.422 5 Q N 3.723 123.522 119.800 -0.002 0.000 2.307 5 Q HA 0.432 4.769 4.340 -0.004 0.000 0.262 5 Q C -1.270 174.733 176.000 0.005 0.000 0.961 5 Q CA -0.392 55.415 55.803 0.007 0.000 0.882 5 Q CB 2.342 31.078 28.738 -0.003 0.000 1.264 5 Q HN 0.587 nan 8.270 nan 0.000 0.446 6 Q N 3.618 123.439 119.800 0.036 0.000 2.340 6 Q HA 0.465 4.802 4.340 -0.004 0.000 0.268 6 Q C -2.341 173.689 176.000 0.050 0.000 1.031 6 Q CA -1.989 53.847 55.803 0.056 0.000 0.804 6 Q CB 1.988 30.782 28.738 0.092 0.000 1.286 6 Q HN 0.397 nan 8.270 nan 0.000 0.448 7 P HA -0.087 nan 4.420 nan 0.000 0.265 7 P C 0.666 177.985 177.300 0.032 0.000 1.187 7 P CA 0.373 63.491 63.100 0.030 0.000 0.766 7 P CB 0.593 32.310 31.700 0.029 0.000 0.820 8 G N 1.676 110.485 108.800 0.015 0.000 2.432 8 G HA2 0.139 4.096 3.960 -0.004 0.000 0.219 8 G HA3 0.139 4.096 3.960 -0.004 0.000 0.219 8 G C 0.386 175.286 174.900 -0.001 0.000 1.135 8 G CA 1.033 46.139 45.100 0.009 0.000 0.767 8 G HN 0.810 nan 8.290 nan 0.000 0.550 9 A N -0.677 122.138 122.820 -0.009 0.000 2.599 9 A HA 0.643 4.961 4.320 -0.004 0.000 0.290 9 A C -1.699 175.877 177.584 -0.015 0.000 1.101 9 A CA 0.009 52.037 52.037 -0.016 0.000 0.674 9 A CB 1.613 20.586 19.000 -0.045 0.000 1.277 9 A HN 0.439 nan 8.150 nan 0.000 0.419 10 D N -0.954 119.438 120.400 -0.013 0.000 2.755 10 D HA 0.411 5.048 4.640 -0.004 0.000 0.277 10 D C -1.970 174.324 176.300 -0.011 0.000 1.261 10 D CA -0.361 53.627 54.000 -0.021 0.000 0.759 10 D CB 1.024 41.815 40.800 -0.016 0.000 1.279 10 D HN 1.015 nan 8.370 nan 0.000 0.420 11 L N 0.693 121.911 121.223 -0.007 0.000 2.305 11 L HA 0.604 4.942 4.340 -0.004 0.000 0.284 11 L C -1.465 175.426 176.870 0.035 0.000 1.013 11 L CA -0.460 54.391 54.840 0.017 0.000 0.819 11 L CB 1.436 43.508 42.059 0.021 0.000 1.227 11 L HN 0.355 nan 8.230 nan 0.000 0.417 12 V N 5.264 125.208 119.914 0.050 0.000 2.384 12 V HA 0.595 4.713 4.120 -0.004 0.000 0.287 12 V C -0.019 176.113 176.094 0.062 0.000 1.020 12 V CA -0.872 61.453 62.300 0.041 0.000 0.850 12 V CB 1.233 33.074 31.823 0.029 0.000 0.987 12 V HN 0.633 nan 8.190 nan 0.000 0.436 13 R N 4.606 125.136 120.500 0.050 0.000 2.438 13 R HA 0.352 4.690 4.340 -0.004 0.000 0.287 13 R C -2.629 173.696 176.300 0.040 0.000 1.077 13 R CA -3.072 53.059 56.100 0.052 0.000 1.034 13 R CB -0.396 29.928 30.300 0.041 0.000 0.993 13 R HN 0.375 nan 8.270 nan 0.000 0.459 14 P HA 0.045 nan 4.420 nan 0.000 0.260 14 P C 0.666 177.980 177.300 0.023 0.000 1.185 14 P CA 1.010 64.131 63.100 0.036 0.000 0.763 14 P CB 0.423 32.145 31.700 0.036 0.000 0.776 15 G N 1.756 110.567 108.800 0.018 0.000 2.213 15 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.236 15 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.236 15 G C -0.043 174.858 174.900 0.002 0.000 0.991 15 G CA -0.240 44.866 45.100 0.009 0.000 0.629 15 G HN 0.508 nan 8.290 nan 0.000 0.517 16 V N 2.158 122.073 119.914 0.002 0.000 2.348 16 V HA 0.630 4.748 4.120 -0.004 0.000 0.270 16 V C 1.155 177.239 176.094 -0.016 0.000 1.037 16 V CA 0.121 62.417 62.300 -0.006 0.000 0.872 16 V CB 1.253 33.075 31.823 -0.002 0.000 1.002 16 V HN 0.487 nan 8.190 nan 0.000 0.464 17 S N 3.865 119.549 115.700 -0.027 0.000 2.593 17 S HA 0.125 4.593 4.470 -0.004 0.000 0.300 17 S C -0.242 174.325 174.600 -0.054 0.000 1.267 17 S CA 0.231 58.405 58.200 -0.044 0.000 1.065 17 S CB 0.499 63.670 63.200 -0.049 0.000 0.807 17 S HN 0.694 nan 8.310 nan 0.000 0.499 18 V N 5.818 125.688 119.914 -0.074 0.000 2.715 18 V HA 0.651 4.769 4.120 -0.004 0.000 0.310 18 V C -0.519 175.501 176.094 -0.123 0.000 1.054 18 V CA -0.791 61.457 62.300 -0.086 0.000 0.928 18 V CB 1.885 33.657 31.823 -0.084 0.000 1.007 18 V HN 0.885 nan 8.190 nan 0.000 0.437 19 K N 5.421 125.760 120.400 -0.103 0.000 2.483 19 K HA 0.544 4.861 4.320 -0.004 0.000 0.256 19 K C -1.677 174.897 176.600 -0.043 0.000 0.961 19 K CA -0.665 55.563 56.287 -0.098 0.000 0.873 19 K CB 1.355 33.799 32.500 -0.093 0.000 1.107 19 K HN 0.565 nan 8.250 nan 0.000 0.432 20 L N 2.529 123.696 121.223 -0.094 0.000 2.357 20 L HA 0.378 4.716 4.340 -0.004 0.000 0.273 20 L C 0.158 177.113 176.870 0.141 0.000 1.080 20 L CA 0.101 54.931 54.840 -0.017 0.000 0.803 20 L CB 1.660 43.643 42.059 -0.127 0.000 1.174 20 L HN 0.696 nan 8.230 nan 0.000 0.443 21 S N 0.663 116.474 115.700 0.185 0.000 2.568 21 S HA 0.723 5.190 4.470 -0.004 0.000 0.302 21 S C -0.690 173.983 174.600 0.122 0.000 1.082 21 S CA -0.832 57.425 58.200 0.094 0.000 1.009 21 S CB 1.734 64.956 63.200 0.036 0.000 1.069 21 S HN 0.759 nan 8.310 nan 0.000 0.500 22 c N 2.885 121.476 118.600 -0.015 0.000 2.679 22 c HA 0.619 5.186 4.570 -0.004 0.000 0.354 22 c C -0.714 173.279 174.090 -0.162 0.000 1.067 22 c CA -0.539 55.759 56.329 -0.052 0.000 1.317 22 c CB -0.157 42.282 42.510 -0.118 0.000 1.843 22 c HN 1.090 nan 8.230 nan 0.000 0.459 23 K N 4.516 124.824 120.400 -0.153 0.000 2.234 23 K HA 0.700 5.017 4.320 -0.004 0.000 0.277 23 K C 0.050 176.538 176.600 -0.187 0.000 1.038 23 K CA -0.061 56.094 56.287 -0.220 0.000 0.888 23 K CB 1.250 33.646 32.500 -0.173 0.000 1.091 23 K HN 0.880 nan 8.250 nan 0.000 0.467 24 A N 2.935 125.577 122.820 -0.297 0.000 2.309 24 A HA 0.488 4.806 4.320 -0.004 0.000 0.298 24 A C -0.595 176.857 177.584 -0.219 0.000 1.165 24 A CA -0.438 51.491 52.037 -0.179 0.000 0.821 24 A CB 0.631 19.506 19.000 -0.209 0.000 1.102 24 A HN 0.800 nan 8.150 nan 0.000 0.500 25 S N 0.595 116.251 115.700 -0.074 0.000 2.618 25 S HA 0.765 5.233 4.470 -0.004 0.000 0.277 25 S C 0.484 175.096 174.600 0.020 0.000 1.138 25 S CA 0.064 58.209 58.200 -0.092 0.000 0.844 25 S CB 1.296 64.456 63.200 -0.067 0.000 1.127 25 S HN 2.554 nan 8.310 nan 0.000 0.474 26 G N -0.029 108.763 108.800 -0.012 0.000 2.176 26 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.253 26 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.253 26 G C -0.261 174.721 174.900 0.138 0.000 0.979 26 G CA 0.834 45.965 45.100 0.052 0.000 0.641 26 G HN 1.992 nan 8.290 nan 0.000 0.530 27 Y N -2.264 118.017 120.300 -0.032 0.000 2.705 27 Y HA 0.757 5.305 4.550 -0.004 0.000 0.332 27 Y C -0.032 175.888 175.900 0.033 0.000 1.221 27 Y CA -0.710 57.395 58.100 0.007 0.000 1.059 27 Y CB 0.776 39.245 38.460 0.014 0.000 1.298 27 Y HN 0.454 nan 8.280 nan 0.000 0.459 28 T N 2.247 116.805 114.554 0.008 0.000 2.727 28 T HA 0.111 4.458 4.350 -0.004 0.000 0.295 28 T C 0.389 174.958 174.700 -0.218 0.000 0.915 28 T CA -0.303 61.716 62.100 -0.135 0.000 1.066 28 T CB -0.520 68.308 68.868 -0.066 0.000 0.891 28 T HN 0.688 nan 8.240 nan 0.000 0.516 29 F N 4.189 123.819 119.950 -0.532 0.000 2.202 29 F HA -0.101 4.424 4.527 -0.004 0.000 0.301 29 F C 2.376 178.036 175.800 -0.233 0.000 1.082 29 F CA 1.723 59.434 58.000 -0.482 0.000 1.313 29 F CB -0.026 38.731 39.000 -0.405 0.000 1.024 29 F HN 0.721 nan 8.300 nan 0.000 0.495 30 T N -3.058 111.294 114.554 -0.335 0.000 3.118 30 T HA -0.025 4.322 4.350 -0.004 0.000 0.260 30 T C 1.794 176.246 174.700 -0.412 0.000 1.139 30 T CA 0.929 62.780 62.100 -0.414 0.000 1.085 30 T CB -0.212 68.528 68.868 -0.215 0.000 0.934 30 T HN 0.182 nan 8.240 nan 0.000 0.518 31 S N 0.196 115.607 115.700 -0.482 0.000 2.446 31 S HA 0.223 4.691 4.470 -0.004 0.000 0.225 31 S C -0.306 173.753 174.600 -0.900 0.000 1.016 31 S CA 0.120 57.895 58.200 -0.709 0.000 0.943 31 S CB -0.120 62.439 63.200 -1.069 0.000 0.786 31 S HN 0.640 nan 8.310 nan 0.000 0.508 32 Y N -1.292 118.796 120.300 -0.354 0.000 2.536 32 Y HA 0.475 5.023 4.550 -0.004 0.000 0.347 32 Y C -0.685 174.857 175.900 -0.597 0.000 1.000 32 Y CA -2.359 55.517 58.100 -0.373 0.000 1.051 32 Y CB 0.329 38.690 38.460 -0.164 0.000 1.259 32 Y HN 0.076 nan 8.280 nan 0.000 0.468 33 W N 3.032 124.194 121.300 -0.231 0.000 2.210 33 W HA 0.381 5.039 4.660 -0.004 0.000 0.330 33 W C 0.056 176.455 176.519 -0.199 0.000 1.334 33 W CA -0.097 57.128 57.345 -0.199 0.000 1.227 33 W CB 0.457 29.901 29.460 -0.026 0.000 1.178 33 W HN 0.293 nan 8.180 nan 0.000 0.560 34 M N 4.610 124.246 119.600 0.059 0.000 2.336 34 M HA 0.362 4.839 4.480 -0.004 0.000 0.342 34 M C -0.789 175.457 176.300 -0.091 0.000 1.128 34 M CA -0.227 55.023 55.300 -0.084 0.000 1.016 34 M CB 0.747 33.312 32.600 -0.057 0.000 1.665 34 M HN 0.371 nan 8.290 nan 0.000 0.445 35 N N 2.908 121.397 118.700 -0.352 0.000 2.328 35 N HA 0.501 5.238 4.740 -0.004 0.000 0.299 35 N C -1.904 173.306 175.510 -0.500 0.000 1.179 35 N CA -0.394 52.487 53.050 -0.282 0.000 0.793 35 N CB 1.681 39.929 38.487 -0.399 0.000 1.366 35 N HN 0.598 nan 8.380 nan 0.000 0.493 36 W N 0.539 121.715 121.300 -0.206 0.000 2.702 36 W HA 0.580 5.238 4.660 -0.004 0.000 0.331 36 W C -0.638 175.798 176.519 -0.138 0.000 1.049 36 W CA -0.563 56.695 57.345 -0.146 0.000 1.230 36 W CB 1.478 30.840 29.460 -0.164 0.000 1.408 36 W HN -0.021 nan 8.180 nan 0.000 0.492 37 V N 2.959 123.033 119.914 0.266 0.000 2.709 37 V HA 0.441 4.558 4.120 -0.004 0.000 0.308 37 V C -0.494 175.759 176.094 0.266 0.000 1.062 37 V CA -1.543 60.935 62.300 0.298 0.000 0.901 37 V CB 1.898 34.014 31.823 0.489 0.000 1.003 37 V HN 0.438 nan 8.190 nan 0.000 0.425 38 K N 3.456 123.917 120.400 0.103 0.000 2.164 38 K HA 0.671 4.988 4.320 -0.004 0.000 0.258 38 K C -0.911 175.691 176.600 0.003 0.000 0.951 38 K CA -0.557 55.652 56.287 -0.130 0.000 0.844 38 K CB 1.839 34.203 32.500 -0.227 0.000 1.099 38 K HN 0.775 nan 8.250 nan 0.000 0.435 39 Q N 3.728 123.476 119.800 -0.086 0.000 2.304 39 Q HA 0.343 4.681 4.340 -0.004 0.000 0.270 39 Q C -1.416 174.566 176.000 -0.030 0.000 1.035 39 Q CA -0.780 55.042 55.803 0.030 0.000 0.781 39 Q CB 1.620 30.462 28.738 0.174 0.000 1.261 39 Q HN 0.585 nan 8.270 nan 0.000 0.444 40 R N 3.457 123.969 120.500 0.019 0.000 2.803 40 R HA 0.366 4.703 4.340 -0.004 0.000 0.276 40 R C -1.914 174.413 176.300 0.045 0.000 0.978 40 R CA -1.953 54.162 56.100 0.026 0.000 0.939 40 R CB 1.234 31.555 30.300 0.035 0.000 1.179 40 R HN 0.490 nan 8.270 nan 0.000 0.472 41 P HA -0.208 nan 4.420 nan 0.000 0.214 41 P C 1.154 178.482 177.300 0.047 0.000 1.169 41 P CA 1.608 64.737 63.100 0.048 0.000 0.908 41 P CB 0.112 31.843 31.700 0.052 0.000 0.791 42 G N -1.235 107.594 108.800 0.047 0.000 2.396 42 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.214 42 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.214 42 G C 1.532 176.460 174.900 0.048 0.000 1.166 42 G CA 0.477 45.603 45.100 0.045 0.000 0.793 42 G HN 0.240 nan 8.290 nan 0.000 0.533 43 Q N -0.334 119.499 119.800 0.055 0.000 2.398 43 Q HA 0.371 4.709 4.340 -0.004 0.000 0.204 43 Q C 1.408 177.453 176.000 0.076 0.000 0.932 43 Q CA 0.637 56.479 55.803 0.065 0.000 0.916 43 Q CB 0.279 29.062 28.738 0.076 0.000 1.024 43 Q HN 0.587 nan 8.270 nan 0.000 0.504 44 G N -0.333 108.510 108.800 0.072 0.000 2.615 44 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.218 44 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.218 44 G C -1.004 173.960 174.900 0.108 0.000 1.339 44 G CA -0.567 44.581 45.100 0.080 0.000 0.884 44 G HN 0.143 nan 8.290 nan 0.000 0.559 45 L N 1.014 122.313 121.223 0.126 0.000 2.305 45 L HA 0.595 4.933 4.340 -0.004 0.000 0.281 45 L C 0.544 177.541 176.870 0.213 0.000 1.085 45 L CA -0.135 54.814 54.840 0.182 0.000 0.813 45 L CB 1.199 43.374 42.059 0.194 0.000 1.157 45 L HN 0.593 nan 8.230 nan 0.000 0.436 46 E N 1.995 122.345 120.200 0.251 0.000 2.272 46 E HA 0.151 4.499 4.350 -0.004 0.000 0.269 46 E C -1.656 175.149 176.600 0.342 0.000 0.877 46 E CA -0.777 55.809 56.400 0.311 0.000 0.755 46 E CB 2.182 32.096 29.700 0.357 0.000 1.192 46 E HN 0.453 nan 8.360 nan 0.000 0.422 47 W N 5.450 126.873 121.300 0.205 0.000 2.437 47 W HA 0.258 4.916 4.660 -0.003 0.000 0.312 47 W C 0.033 176.625 176.519 0.120 0.000 1.242 47 W CA -0.159 57.300 57.345 0.189 0.000 1.340 47 W CB 0.246 29.831 29.460 0.209 0.000 1.327 47 W HN 0.662 nan 8.180 nan 0.000 0.476 48 I N 5.161 125.390 120.570 -0.568 0.000 2.233 48 I HA 0.126 4.294 4.170 -0.004 0.000 0.243 48 I C 1.575 177.022 176.117 -1.115 0.000 1.093 48 I CA 1.415 62.215 61.300 -0.832 0.000 1.380 48 I CB -0.699 36.858 38.000 -0.738 0.000 1.067 48 I HN 0.591 nan 8.210 nan 0.000 0.413 49 G N 0.523 108.274 108.800 -1.747 0.000 2.320 49 G HA2 0.450 4.407 3.960 -0.004 0.000 0.297 49 G HA3 0.450 4.407 3.960 -0.004 0.000 0.297 49 G C -1.241 173.404 174.900 -0.425 0.000 1.344 49 G CA -0.542 43.789 45.100 -1.282 0.000 0.851 49 G HN 0.072 nan 8.290 nan 0.000 0.567 50 M N -0.710 118.939 119.600 0.082 0.000 2.550 50 M HA 0.900 5.377 4.480 -0.004 0.000 0.292 50 M C -1.544 174.988 176.300 0.387 0.000 1.221 50 M CA -1.102 54.382 55.300 0.307 0.000 0.873 50 M CB 2.781 35.616 32.600 0.392 0.000 1.727 50 M HN 0.728 nan 8.290 nan 0.000 0.459 51 I N 0.836 121.665 120.570 0.431 0.000 2.647 51 I HA 0.456 4.623 4.170 -0.004 0.000 0.295 51 I C -1.644 174.611 176.117 0.229 0.000 1.078 51 I CA -0.597 60.926 61.300 0.372 0.000 1.048 51 I CB 2.477 40.610 38.000 0.222 0.000 1.239 51 I HN 0.967 nan 8.210 nan 0.000 0.421 52 H N 7.665 126.634 119.070 -0.169 0.000 2.597 52 H HA 0.400 4.953 4.556 -0.004 0.000 0.303 52 H C -2.102 172.979 175.328 -0.411 0.000 1.057 52 H CA -1.709 53.953 56.048 -0.642 0.000 1.261 52 H CB 1.528 30.491 29.762 -1.331 0.000 1.397 52 H HN 0.299 nan 8.280 nan 0.000 0.461 53 P HA -0.182 nan 4.420 nan 0.000 0.225 53 P C 1.318 178.463 177.300 -0.259 0.000 1.148 53 P CA 1.298 64.124 63.100 -0.458 0.000 0.779 53 P CB 0.271 31.308 31.700 -1.105 0.000 0.780 54 S N 0.117 115.742 115.700 -0.125 0.000 2.368 54 S HA -0.156 4.312 4.470 -0.004 0.000 0.225 54 S C 1.302 175.852 174.600 -0.084 0.000 1.030 54 S CA 1.668 59.814 58.200 -0.091 0.000 0.999 54 S CB -0.910 62.246 63.200 -0.073 0.000 0.844 54 S HN 0.223 nan 8.310 nan 0.000 0.459 55 D N -1.523 118.828 120.400 -0.082 0.000 2.562 55 D HA 0.255 4.893 4.640 -0.004 0.000 0.246 55 D C 0.083 176.364 176.300 -0.031 0.000 1.347 55 D CA 0.275 54.238 54.000 -0.062 0.000 0.800 55 D CB -0.379 40.372 40.800 -0.082 0.000 1.111 55 D HN 0.173 nan 8.370 nan 0.000 0.508 56 S N -0.214 115.470 115.700 -0.026 0.000 3.635 56 S HA -0.243 4.224 4.470 -0.004 0.000 0.328 56 S C 0.146 174.780 174.600 0.056 0.000 1.135 56 S CA 0.739 58.951 58.200 0.020 0.000 0.942 56 S CB -1.615 61.605 63.200 0.034 0.000 0.930 56 S HN 0.607 nan 8.310 nan 0.000 0.512 57 E N 2.401 122.632 120.200 0.052 0.000 2.366 57 E HA 0.358 4.705 4.350 -0.004 0.000 0.266 57 E C 0.491 177.259 176.600 0.280 0.000 1.015 57 E CA 0.711 57.197 56.400 0.142 0.000 0.906 57 E CB 0.541 30.322 29.700 0.135 0.000 0.979 57 E HN 0.435 nan 8.360 nan 0.000 0.443 58 T N 2.193 116.900 114.554 0.255 0.000 2.863 58 T HA 0.675 5.022 4.350 -0.004 0.000 0.285 58 T C -0.274 174.570 174.700 0.241 0.000 1.009 58 T CA -1.089 61.172 62.100 0.267 0.000 0.989 58 T CB 1.157 70.121 68.868 0.161 0.000 1.004 58 T HN 0.405 nan 8.240 nan 0.000 0.455 59 R N 1.708 122.356 120.500 0.247 0.000 2.439 59 R HA 0.634 4.971 4.340 -0.004 0.000 0.310 59 R C -1.328 175.083 176.300 0.184 0.000 0.955 59 R CA -0.858 55.374 56.100 0.221 0.000 0.853 59 R CB 1.460 31.897 30.300 0.228 0.000 1.171 59 R HN 0.395 nan 8.270 nan 0.000 0.449 60 L N 1.070 122.373 121.223 0.132 0.000 2.334 60 L HA 0.398 4.735 4.340 -0.004 0.000 0.273 60 L C 0.440 177.397 176.870 0.146 0.000 1.013 60 L CA -0.201 54.655 54.840 0.027 0.000 0.816 60 L CB 1.908 43.993 42.059 0.043 0.000 1.278 60 L HN 0.547 nan 8.230 nan 0.000 0.431 61 S N 0.782 116.543 115.700 0.102 0.000 2.568 61 S HA 0.003 4.470 4.470 -0.004 0.000 0.282 61 S C 1.037 175.769 174.600 0.219 0.000 1.338 61 S CA -0.046 58.342 58.200 0.314 0.000 1.045 61 S CB 0.731 64.183 63.200 0.420 0.000 0.873 61 S HN 0.658 nan 8.310 nan 0.000 0.516 62 Q N 3.095 123.004 119.800 0.182 0.000 2.124 62 Q HA -0.058 4.280 4.340 -0.004 0.000 0.202 62 Q C 1.803 177.824 176.000 0.035 0.000 0.977 62 Q CA 1.916 57.778 55.803 0.098 0.000 0.850 62 Q CB -0.105 28.680 28.738 0.079 0.000 0.901 62 Q HN 0.792 nan 8.270 nan 0.000 0.429 63 K N -1.422 118.980 120.400 0.004 0.000 2.280 63 K HA -0.094 4.224 4.320 -0.004 0.000 0.202 63 K C 0.480 176.797 176.600 -0.472 0.000 1.047 63 K CA 0.917 57.053 56.287 -0.251 0.000 0.942 63 K CB 0.118 32.415 32.500 -0.338 0.000 0.739 63 K HN 0.184 nan 8.250 nan 0.000 0.457 64 F N -0.322 119.644 119.950 0.026 0.000 2.706 64 F HA 0.211 4.735 4.527 -0.005 0.000 0.313 64 F C 1.534 177.325 175.800 -0.014 0.000 1.096 64 F CA -0.428 57.572 58.000 -0.000 0.000 1.219 64 F CB 0.370 39.354 39.000 -0.027 0.000 1.051 64 F HN -0.187 nan 8.300 nan 0.000 0.568 65 K N 0.640 121.103 120.400 0.106 0.000 2.160 65 K HA -0.183 4.134 4.320 -0.004 0.000 0.206 65 K C 0.428 177.057 176.600 0.048 0.000 1.047 65 K CA 2.028 58.358 56.287 0.071 0.000 0.930 65 K CB -0.008 32.524 32.500 0.053 0.000 0.720 65 K HN 0.130 nan 8.250 nan 0.000 0.450 66 D N -0.625 119.796 120.400 0.035 0.000 2.440 66 D HA 0.011 4.649 4.640 -0.004 0.000 0.216 66 D C 0.905 177.221 176.300 0.027 0.000 1.150 66 D CA 0.216 54.228 54.000 0.021 0.000 0.832 66 D CB 0.981 41.785 40.800 0.007 0.000 0.992 66 D HN 0.084 nan 8.370 nan 0.000 0.502 67 K N 0.739 121.175 120.400 0.060 0.000 2.380 67 K HA 0.297 4.615 4.320 -0.004 0.000 0.200 67 K C -0.109 176.519 176.600 0.046 0.000 1.201 67 K CA 0.326 56.661 56.287 0.080 0.000 0.916 67 K CB 0.835 33.442 32.500 0.178 0.000 1.187 67 K HN -0.055 nan 8.250 nan 0.000 0.498 68 A N 0.738 123.585 122.820 0.046 0.000 2.331 68 A HA 0.599 4.917 4.320 -0.004 0.000 0.320 68 A C -0.828 176.709 177.584 -0.078 0.000 1.138 68 A CA -0.319 51.682 52.037 -0.060 0.000 0.790 68 A CB 0.881 19.822 19.000 -0.098 0.000 1.206 68 A HN 0.284 nan 8.150 nan 0.000 0.470 69 T N 1.149 115.629 114.554 -0.123 0.000 2.840 69 T HA 0.628 4.975 4.350 -0.004 0.000 0.287 69 T C -0.715 173.907 174.700 -0.130 0.000 0.991 69 T CA -0.515 61.529 62.100 -0.093 0.000 0.964 69 T CB 0.280 69.113 68.868 -0.059 0.000 0.954 69 T HN 0.466 nan 8.240 nan 0.000 0.438 70 L N 4.517 125.689 121.223 -0.085 0.000 2.275 70 L HA 0.687 5.025 4.340 -0.004 0.000 0.288 70 L C 0.713 177.610 176.870 0.046 0.000 1.046 70 L CA -0.784 54.027 54.840 -0.048 0.000 0.805 70 L CB 1.459 43.526 42.059 0.014 0.000 1.193 70 L HN 0.987 nan 8.230 nan 0.000 0.426 71 T N -0.056 114.562 114.554 0.108 0.000 2.901 71 T HA 0.781 5.129 4.350 -0.004 0.000 0.293 71 T C -0.444 174.412 174.700 0.261 0.000 1.084 71 T CA -0.790 61.403 62.100 0.154 0.000 1.008 71 T CB 2.205 71.142 68.868 0.114 0.000 1.170 71 T HN 0.419 nan 8.240 nan 0.000 0.509 72 V N -1.497 118.559 119.914 0.237 0.000 2.962 72 V HA 0.775 4.893 4.120 -0.004 0.000 0.313 72 V C -1.487 174.780 176.094 0.288 0.000 1.099 72 V CA -0.890 61.594 62.300 0.306 0.000 0.971 72 V CB 2.036 34.027 31.823 0.279 0.000 1.028 72 V HN 1.023 nan 8.190 nan 0.000 0.430 73 D N 2.352 122.948 120.400 0.327 0.000 2.441 73 D HA 0.379 5.016 4.640 -0.004 0.000 0.231 73 D C 0.795 177.215 176.300 0.200 0.000 1.073 73 D CA -0.361 53.779 54.000 0.233 0.000 0.850 73 D CB 1.877 42.840 40.800 0.272 0.000 1.062 73 D HN 0.671 nan 8.370 nan 0.000 0.524 74 K N 1.078 121.590 120.400 0.187 0.000 2.063 74 K HA -0.133 4.185 4.320 -0.004 0.000 0.208 74 K C 1.739 178.389 176.600 0.083 0.000 1.048 74 K CA 1.419 57.819 56.287 0.188 0.000 0.928 74 K CB 0.065 32.629 32.500 0.105 0.000 0.713 74 K HN 0.411 nan 8.250 nan 0.000 0.442 75 S N 0.146 115.870 115.700 0.040 0.000 2.527 75 S HA -0.040 4.427 4.470 -0.004 0.000 0.222 75 S C 1.692 176.269 174.600 -0.038 0.000 0.985 75 S CA 0.971 59.171 58.200 -0.001 0.000 0.921 75 S CB 0.093 63.296 63.200 0.005 0.000 0.772 75 S HN 0.231 nan 8.310 nan 0.000 0.529 76 S N -0.175 115.491 115.700 -0.056 0.000 2.578 76 S HA 0.335 4.803 4.470 -0.004 0.000 0.231 76 S C 0.472 174.906 174.600 -0.276 0.000 0.994 76 S CA 0.237 58.368 58.200 -0.114 0.000 0.956 76 S CB -0.398 62.772 63.200 -0.050 0.000 0.870 76 S HN 0.377 nan 8.310 nan 0.000 0.494 77 S N 1.099 116.562 115.700 -0.396 0.000 3.614 77 S HA -0.122 4.346 4.470 -0.004 0.000 0.360 77 S C -0.134 173.688 174.600 -1.297 0.000 1.023 77 S CA 1.076 58.645 58.200 -1.051 0.000 1.114 77 S CB -2.029 60.691 63.200 -0.800 0.000 0.907 77 S HN 0.800 nan 8.310 nan 0.000 0.470 78 T N 1.568 115.674 114.554 -0.748 0.000 2.812 78 T HA 0.673 5.021 4.350 -0.004 0.000 0.282 78 T C 0.077 174.571 174.700 -0.343 0.000 0.990 78 T CA 0.079 61.848 62.100 -0.552 0.000 0.960 78 T CB 1.767 70.335 68.868 -0.501 0.000 0.948 78 T HN 0.508 nan 8.240 nan 0.000 0.438 79 A N 3.246 125.961 122.820 -0.176 0.000 2.310 79 A HA 0.768 5.085 4.320 -0.004 0.000 0.299 79 A C -1.290 176.255 177.584 -0.064 0.000 1.147 79 A CA -0.407 51.691 52.037 0.102 0.000 0.818 79 A CB 0.248 19.437 19.000 0.315 0.000 1.096 79 A HN 0.796 nan 8.150 nan 0.000 0.495 80 Y N 0.320 120.777 120.300 0.263 0.000 2.499 80 Y HA 0.638 5.186 4.550 -0.003 0.000 0.347 80 Y C 0.035 175.810 175.900 -0.209 0.000 0.987 80 Y CA -0.650 57.491 58.100 0.068 0.000 1.044 80 Y CB 2.346 40.805 38.460 -0.001 0.000 1.245 80 Y HN 0.710 nan 8.280 nan 0.000 0.461 81 M N 3.106 122.451 119.600 -0.426 0.000 2.204 81 M HA 0.421 4.898 4.480 -0.004 0.000 0.293 81 M C -1.704 174.333 176.300 -0.439 0.000 0.994 81 M CA -0.551 54.327 55.300 -0.704 0.000 0.925 81 M CB 1.690 33.379 32.600 -1.519 0.000 1.577 81 M HN 0.817 nan 8.290 nan 0.000 0.439 82 Q N 4.281 123.906 119.800 -0.292 0.000 2.290 82 Q HA 0.598 4.935 4.340 -0.004 0.000 0.259 82 Q C -1.828 174.044 176.000 -0.212 0.000 0.941 82 Q CA -0.532 55.142 55.803 -0.215 0.000 0.912 82 Q CB 1.529 30.179 28.738 -0.146 0.000 1.244 82 Q HN 0.803 nan 8.270 nan 0.000 0.441 83 L N 2.658 123.759 121.223 -0.203 0.000 2.282 83 L HA 0.421 4.759 4.340 -0.004 0.000 0.288 83 L C -0.087 176.732 176.870 -0.086 0.000 1.033 83 L CA -0.579 54.169 54.840 -0.154 0.000 0.807 83 L CB 1.816 43.758 42.059 -0.196 0.000 1.209 83 L HN 0.608 nan 8.230 nan 0.000 0.423 84 S N 1.006 116.677 115.700 -0.048 0.000 2.584 84 S HA 0.045 4.513 4.470 -0.004 0.000 0.273 84 S C 0.549 175.142 174.600 -0.012 0.000 1.311 84 S CA -0.223 57.960 58.200 -0.028 0.000 1.034 84 S CB 1.132 64.323 63.200 -0.015 0.000 0.939 84 S HN 0.754 nan 8.310 nan 0.000 0.513 85 S N 2.985 118.679 115.700 -0.011 0.000 3.229 85 S HA -0.117 4.351 4.470 -0.004 0.000 0.319 85 S C -2.533 172.073 174.600 0.010 0.000 0.897 85 S CA -0.428 57.771 58.200 -0.000 0.000 1.333 85 S CB -1.053 62.148 63.200 0.001 0.000 0.914 85 S HN 0.382 nan 8.310 nan 0.000 0.498 86 P HA 0.390 nan 4.420 nan 0.000 0.278 86 P C 0.092 177.416 177.300 0.040 0.000 1.238 86 P CA -0.265 62.852 63.100 0.029 0.000 0.794 86 P CB 1.265 32.977 31.700 0.020 0.000 0.955 87 T N -3.090 111.498 114.554 0.055 0.000 2.864 87 T HA 0.319 4.666 4.350 -0.004 0.000 0.289 87 T C 1.276 176.022 174.700 0.077 0.000 1.082 87 T CA -0.128 62.006 62.100 0.057 0.000 1.009 87 T CB 0.715 69.611 68.868 0.047 0.000 1.234 87 T HN 0.255 nan 8.240 nan 0.000 0.526 88 S N 0.007 115.751 115.700 0.074 0.000 2.423 88 S HA -0.225 4.243 4.470 -0.004 0.000 0.238 88 S C 1.360 176.016 174.600 0.094 0.000 1.028 88 S CA 1.658 59.910 58.200 0.086 0.000 1.000 88 S CB -0.947 62.297 63.200 0.073 0.000 0.797 88 S HN 0.818 nan 8.310 nan 0.000 0.487 89 E N 0.872 121.124 120.200 0.087 0.000 2.478 89 E HA -0.033 4.314 4.350 -0.004 0.000 0.198 89 E C 0.864 177.547 176.600 0.139 0.000 1.046 89 E CA 0.733 57.191 56.400 0.096 0.000 0.870 89 E CB -0.054 29.691 29.700 0.075 0.000 0.818 89 E HN 0.616 nan 8.360 nan 0.000 0.527 90 D N 0.256 120.752 120.400 0.160 0.000 2.354 90 D HA 0.027 4.664 4.640 -0.004 0.000 0.209 90 D C 0.036 176.504 176.300 0.280 0.000 1.015 90 D CA 0.241 54.387 54.000 0.243 0.000 0.867 90 D CB 0.350 41.265 40.800 0.191 0.000 0.933 90 D HN -0.099 nan 8.370 nan 0.000 0.520 91 S N 0.868 116.680 115.700 0.187 0.000 2.515 91 S HA 0.410 4.878 4.470 -0.004 0.000 0.285 91 S C 0.296 174.968 174.600 0.119 0.000 1.265 91 S CA -0.170 58.130 58.200 0.168 0.000 1.079 91 S CB 0.784 64.065 63.200 0.135 0.000 0.877 91 S HN 0.358 nan 8.310 nan 0.000 0.493 92 A N 3.215 126.090 122.820 0.093 0.000 2.522 92 A HA 0.553 4.870 4.320 -0.004 0.000 0.291 92 A C -1.099 176.399 177.584 -0.143 0.000 1.039 92 A CA -0.831 51.146 52.037 -0.100 0.000 0.643 92 A CB 0.452 19.251 19.000 -0.335 0.000 1.310 92 A HN 0.515 nan 8.150 nan 0.000 0.436 93 V N 0.534 120.311 119.914 -0.228 0.000 2.546 93 V HA 0.462 4.580 4.120 -0.004 0.000 0.284 93 V C -0.916 174.895 176.094 -0.471 0.000 1.050 93 V CA 0.122 62.253 62.300 -0.281 0.000 0.981 93 V CB 0.630 32.250 31.823 -0.338 0.000 0.990 93 V HN 0.666 nan 8.190 nan 0.000 0.474 94 Y N 3.381 123.536 120.300 -0.242 0.000 2.331 94 Y HA 0.590 5.138 4.550 -0.003 0.000 0.334 94 Y C -0.459 175.396 175.900 -0.075 0.000 0.960 94 Y CA -0.501 57.565 58.100 -0.057 0.000 1.130 94 Y CB 1.580 40.091 38.460 0.084 0.000 1.164 94 Y HN 0.533 nan 8.280 nan 0.000 0.458 95 Y N 2.038 122.549 120.300 0.351 0.000 2.409 95 Y HA 0.524 5.072 4.550 -0.004 0.000 0.339 95 Y C 0.263 176.096 175.900 -0.111 0.000 1.033 95 Y CA -1.207 57.023 58.100 0.216 0.000 1.094 95 Y CB 1.304 40.015 38.460 0.419 0.000 1.210 95 Y HN 0.690 nan 8.280 nan 0.000 0.456 96 c N 0.967 119.405 118.600 -0.269 0.000 2.370 96 c HA 0.993 5.561 4.570 -0.004 0.000 0.354 96 c C -0.085 173.699 174.090 -0.509 0.000 1.218 96 c CA -0.718 55.136 56.329 -0.793 0.000 2.154 96 c CB 0.091 41.953 42.510 -1.080 0.000 2.391 96 c HN 0.984 nan 8.230 nan 0.000 0.540 97 A N 3.081 125.472 122.820 -0.716 0.000 2.513 97 A HA 0.791 5.108 4.320 -0.004 0.000 0.296 97 A C -0.785 176.343 177.584 -0.760 0.000 1.052 97 A CA -0.467 51.024 52.037 -0.910 0.000 0.714 97 A CB 1.122 19.111 19.000 -1.683 0.000 1.279 97 A HN 1.020 nan 8.150 nan 0.000 0.397 98 R N 1.992 122.190 120.500 -0.503 0.000 2.589 98 R HA 0.626 4.964 4.340 -0.004 0.000 0.293 98 R C -1.197 174.937 176.300 -0.276 0.000 0.963 98 R CA -0.849 55.049 56.100 -0.336 0.000 0.905 98 R CB 1.046 31.208 30.300 -0.229 0.000 1.144 98 R HN 0.632 nan 8.270 nan 0.000 0.459 99 L N 3.149 124.225 121.223 -0.245 0.000 2.426 99 L HA 0.173 4.511 4.340 -0.004 0.000 0.271 99 L C 0.163 176.835 176.870 -0.329 0.000 1.169 99 L CA 0.384 55.096 54.840 -0.212 0.000 0.836 99 L CB 0.447 42.451 42.059 -0.092 0.000 1.112 99 L HN 0.452 nan 8.230 nan 0.000 0.465 100 K N 5.674 125.784 120.400 -0.484 0.000 2.401 100 K HA 0.172 4.490 4.320 -0.004 0.000 0.278 100 K C -2.301 173.940 176.600 -0.598 0.000 1.018 100 K CA -1.068 54.873 56.287 -0.576 0.000 0.981 100 K CB 0.357 32.308 32.500 -0.915 0.000 0.933 100 K HN 0.270 nan 8.250 nan 0.000 0.477 101 P HA 0.045 nan 4.420 nan 0.000 0.268 101 P C 0.394 177.557 177.300 -0.228 0.000 1.204 101 P CA 0.599 63.423 63.100 -0.460 0.000 0.768 101 P CB 0.762 32.233 31.700 -0.383 0.000 0.842 102 G N 1.622 110.364 108.800 -0.096 0.000 2.212 102 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.266 102 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.266 102 G C 0.447 175.234 174.900 -0.189 0.000 0.978 102 G CA 0.130 45.187 45.100 -0.072 0.000 0.632 102 G HN 0.948 nan 8.290 nan 0.000 0.537 103 G N -2.521 105.985 108.800 -0.491 0.000 2.816 103 G HA2 0.606 4.563 3.960 -0.004 0.000 0.288 103 G HA3 0.606 4.563 3.960 -0.004 0.000 0.288 103 G C 0.427 174.957 174.900 -0.617 0.000 1.334 103 G CA 0.931 45.493 45.100 -0.896 0.000 0.978 103 G HN 0.700 nan 8.290 nan 0.000 0.493 104 T N -0.723 113.581 114.554 -0.415 0.000 3.001 104 T HA 0.156 4.504 4.350 -0.004 0.000 0.251 104 T C 0.259 175.011 174.700 0.085 0.000 1.040 104 T CA -0.033 62.025 62.100 -0.070 0.000 0.985 104 T CB -0.257 68.642 68.868 0.052 0.000 1.011 104 T HN 0.476 nan 8.240 nan 0.000 0.509 105 W N 0.746 122.089 121.300 0.072 0.000 2.170 105 W HA 0.565 5.223 4.660 -0.004 0.000 0.336 105 W C -0.839 175.851 176.519 0.286 0.000 1.283 105 W CA -1.362 56.038 57.345 0.093 0.000 1.224 105 W CB -0.032 29.433 29.460 0.008 0.000 1.132 105 W HN -0.119 nan 8.180 nan 0.000 0.571 106 F N 3.327 123.365 119.950 0.148 0.000 2.661 106 F HA 0.306 4.831 4.527 -0.004 0.000 0.356 106 F C 1.426 177.289 175.800 0.105 0.000 1.244 106 F CA -1.273 56.728 58.000 0.002 0.000 1.290 106 F CB -1.174 37.773 39.000 -0.089 0.000 1.677 106 F HN 0.782 nan 8.300 nan 0.000 0.649 107 A N 1.584 124.483 122.820 0.132 0.000 1.969 107 A HA -0.101 4.216 4.320 -0.004 0.000 0.218 107 A C 0.219 177.644 177.584 -0.265 0.000 1.169 107 A CA 1.146 53.123 52.037 -0.101 0.000 0.635 107 A CB -0.503 18.256 19.000 -0.402 0.000 0.810 107 A HN 0.437 nan 8.150 nan 0.000 0.445 108 Y N -2.889 117.454 120.300 0.072 0.000 2.393 108 Y HA 0.504 5.051 4.550 -0.004 0.000 0.341 108 Y C -0.874 175.033 175.900 0.013 0.000 0.988 108 Y CA -0.834 57.298 58.100 0.053 0.000 1.078 108 Y CB 1.367 39.765 38.460 -0.103 0.000 1.203 108 Y HN 0.269 nan 8.280 nan 0.000 0.453 109 W N 0.847 122.194 121.300 0.079 0.000 3.022 109 W HA 0.635 5.293 4.660 -0.004 0.000 0.335 109 W C 0.211 176.748 176.519 0.030 0.000 1.133 109 W CA -1.144 56.206 57.345 0.009 0.000 1.219 109 W CB 1.698 31.122 29.460 -0.061 0.000 1.409 109 W HN 0.702 nan 8.180 nan 0.000 0.507 110 G N 1.078 110.036 108.800 0.263 0.000 2.651 110 G HA2 0.131 4.089 3.960 -0.004 0.000 0.260 110 G HA3 0.131 4.089 3.960 -0.004 0.000 0.260 110 G C 0.404 175.499 174.900 0.324 0.000 1.216 110 G CA -0.248 44.986 45.100 0.223 0.000 0.913 110 G HN 0.463 nan 8.290 nan 0.000 0.535 111 Q N -0.373 119.577 119.800 0.249 0.000 2.432 111 Q HA 0.183 4.520 4.340 -0.004 0.000 0.205 111 Q C 1.258 177.482 176.000 0.373 0.000 0.945 111 Q CA 0.903 56.865 55.803 0.265 0.000 0.924 111 Q CB 0.187 29.014 28.738 0.148 0.000 1.016 111 Q HN 1.177 nan 8.270 nan 0.000 0.503 112 G N 0.622 109.608 108.800 0.311 0.000 2.788 112 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.686 112 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.686 112 G C -0.697 174.201 174.900 -0.004 0.000 1.147 112 G CA -0.491 44.600 45.100 -0.015 0.000 0.755 112 G HN 0.029 nan 8.290 nan 0.000 0.634 113 T N 1.916 116.474 114.554 0.005 0.000 2.771 113 T HA 0.511 4.859 4.350 -0.004 0.000 0.281 113 T C 0.321 175.046 174.700 0.042 0.000 0.982 113 T CA -0.370 61.760 62.100 0.051 0.000 0.978 113 T CB 1.600 70.530 68.868 0.104 0.000 0.930 113 T HN 1.070 nan 8.240 nan 0.000 0.447 114 L N 5.871 127.105 121.223 0.019 0.000 2.295 114 L HA 0.456 4.793 4.340 -0.004 0.000 0.288 114 L C -0.658 176.242 176.870 0.050 0.000 1.079 114 L CA -0.102 54.751 54.840 0.020 0.000 0.830 114 L CB 0.086 42.136 42.059 -0.014 0.000 1.200 114 L HN 0.398 nan 8.230 nan 0.000 0.438 115 V N 4.543 124.529 119.914 0.119 0.000 2.407 115 V HA 0.448 4.565 4.120 -0.004 0.000 0.278 115 V C 0.323 176.480 176.094 0.105 0.000 1.037 115 V CA -0.331 62.043 62.300 0.123 0.000 0.900 115 V CB 1.465 33.416 31.823 0.213 0.000 0.983 115 V HN 0.816 nan 8.190 nan 0.000 0.459 116 T N 4.660 119.255 114.554 0.070 0.000 2.815 116 T HA 0.444 4.792 4.350 -0.004 0.000 0.289 116 T C -0.383 174.385 174.700 0.115 0.000 1.000 116 T CA -0.321 61.831 62.100 0.088 0.000 0.958 116 T CB 1.346 70.226 68.868 0.020 0.000 0.944 116 T HN 0.325 nan 8.240 nan 0.000 0.442 117 V N 3.534 123.530 119.914 0.135 0.000 2.333 117 V HA 0.767 4.884 4.120 -0.004 0.000 0.274 117 V C 0.145 176.330 176.094 0.151 0.000 1.028 117 V CA -0.362 62.012 62.300 0.123 0.000 0.851 117 V CB 0.972 32.856 31.823 0.102 0.000 1.000 117 V HN 0.917 nan 8.190 nan 0.000 0.456 118 S N 3.528 119.327 115.700 0.164 0.000 2.556 118 S HA 0.611 5.078 4.470 -0.004 0.000 0.280 118 S C 0.283 174.965 174.600 0.136 0.000 1.141 118 S CA 0.225 58.533 58.200 0.180 0.000 0.883 118 S CB 1.847 65.258 63.200 0.351 0.000 1.103 118 S HN 0.980 nan 8.310 nan 0.000 0.453 119 A N 2.559 125.418 122.820 0.064 0.000 2.275 119 A HA 0.703 5.021 4.320 -0.004 0.000 0.212 119 A C 1.116 178.693 177.584 -0.010 0.000 1.201 119 A CA 0.590 52.647 52.037 0.033 0.000 0.843 119 A CB -0.715 18.293 19.000 0.012 0.000 0.873 119 A HN 1.414 nan 8.150 nan 0.000 0.492 120 A N 0.688 123.457 122.820 -0.086 0.000 2.425 120 A HA 0.399 4.717 4.320 -0.004 0.000 0.242 120 A C 0.563 178.089 177.584 -0.097 0.000 1.077 120 A CA -0.081 51.795 52.037 -0.268 0.000 0.781 120 A CB 0.019 18.514 19.000 -0.842 0.000 1.020 120 A HN 0.546 nan 8.150 nan 0.000 0.494 121 K N 1.490 121.838 120.400 -0.087 0.000 2.322 121 K HA 0.228 4.545 4.320 -0.004 0.000 0.283 121 K C -0.477 176.242 176.600 0.198 0.000 1.042 121 K CA -0.085 56.232 56.287 0.051 0.000 0.958 121 K CB 0.289 32.801 32.500 0.021 0.000 0.984 121 K HN 0.547 nan 8.250 nan 0.000 0.473 122 T N 3.722 118.429 114.554 0.255 0.000 2.867 122 T HA 0.058 4.406 4.350 -0.004 0.000 0.297 122 T C -0.572 174.288 174.700 0.266 0.000 0.989 122 T CA 0.204 62.494 62.100 0.317 0.000 1.159 122 T CB 0.420 69.414 68.868 0.210 0.000 0.928 122 T HN 0.630 nan 8.240 nan 0.000 0.538 123 T N 2.752 117.512 114.554 0.343 0.000 2.928 123 T HA 0.598 4.945 4.350 -0.004 0.000 0.296 123 T C -0.015 174.824 174.700 0.231 0.000 1.000 123 T CA -0.725 61.521 62.100 0.243 0.000 0.989 123 T CB 1.512 70.493 68.868 0.188 0.000 1.005 123 T HN 0.721 nan 8.240 nan 0.000 0.442 124 A N 5.099 128.017 122.820 0.162 0.000 2.425 124 A HA 0.639 4.956 4.320 -0.004 0.000 0.249 124 A C -2.116 175.474 177.584 0.009 0.000 1.084 124 A CA -1.228 50.871 52.037 0.103 0.000 0.781 124 A CB -0.276 18.784 19.000 0.100 0.000 1.019 124 A HN 0.538 nan 8.150 nan 0.000 0.490 125 P HA 0.172 nan 4.420 nan 0.000 0.274 125 P C -0.343 176.907 177.300 -0.083 0.000 1.231 125 P CA -0.126 62.949 63.100 -0.043 0.000 0.790 125 P CB 0.882 32.494 31.700 -0.146 0.000 0.951 126 S N 0.589 116.216 115.700 -0.121 0.000 2.525 126 S HA 0.365 4.832 4.470 -0.004 0.000 0.278 126 S C -0.142 174.123 174.600 -0.559 0.000 1.234 126 S CA -0.546 57.468 58.200 -0.311 0.000 1.058 126 S CB 0.470 63.493 63.200 -0.294 0.000 0.983 126 S HN 0.183 nan 8.310 nan 0.000 0.495 127 V N 4.998 124.572 119.914 -0.567 0.000 2.409 127 V HA 0.464 4.581 4.120 -0.004 0.000 0.291 127 V C -1.413 174.434 176.094 -0.412 0.000 1.020 127 V CA -0.667 61.373 62.300 -0.434 0.000 0.848 127 V CB 0.586 32.283 31.823 -0.209 0.000 0.990 127 V HN 0.772 nan 8.190 nan 0.000 0.430 128 Y N 5.256 125.570 120.300 0.024 0.000 2.409 128 Y HA 0.612 5.160 4.550 -0.004 0.000 0.343 128 Y C -2.452 173.477 175.900 0.048 0.000 0.973 128 Y CA -3.455 54.666 58.100 0.036 0.000 1.064 128 Y CB 1.760 40.243 38.460 0.039 0.000 1.207 128 Y HN 0.432 nan 8.280 nan 0.000 0.452 129 P HA 0.193 nan 4.420 nan 0.000 0.275 129 P C -0.926 176.465 177.300 0.152 0.000 1.227 129 P CA -0.245 62.957 63.100 0.170 0.000 0.781 129 P CB 0.873 32.664 31.700 0.152 0.000 0.906 130 L N 2.595 123.900 121.223 0.137 0.000 2.387 130 L HA 0.507 4.844 4.340 -0.004 0.000 0.259 130 L C 0.299 177.188 176.870 0.032 0.000 1.050 130 L CA -0.734 54.160 54.840 0.090 0.000 0.922 130 L CB 0.056 42.178 42.059 0.104 0.000 1.280 130 L HN 0.356 nan 8.230 nan 0.000 0.449 131 A N 3.857 126.701 122.820 0.040 0.000 2.310 131 A HA 0.841 5.159 4.320 -0.004 0.000 0.299 131 A C -2.105 175.490 177.584 0.018 0.000 1.147 131 A CA -1.068 50.979 52.037 0.016 0.000 0.818 131 A CB -0.160 18.924 19.000 0.141 0.000 1.096 131 A HN 0.491 nan 8.150 nan 0.000 0.495 132 P HA 0.166 nan 4.420 nan 0.000 0.267 132 P C 0.034 177.382 177.300 0.081 0.000 1.200 132 P CA -0.245 62.872 63.100 0.029 0.000 0.772 132 P CB 0.417 32.147 31.700 0.049 0.000 0.855 133 V N 3.576 123.524 119.914 0.056 0.000 2.843 133 V HA -0.005 4.113 4.120 -0.004 0.000 0.305 133 V C 0.235 176.369 176.094 0.067 0.000 1.065 133 V CA -0.524 61.809 62.300 0.054 0.000 1.116 133 V CB 0.310 32.154 31.823 0.034 0.000 0.968 133 V HN 0.745 nan 8.190 nan 0.000 0.487 134 C N 5.694 125.029 119.300 0.059 0.000 2.348 134 C HA 0.441 4.899 4.460 -0.004 0.000 0.391 134 C C 0.991 176.008 174.990 0.045 0.000 1.463 134 C CA 0.953 60.002 59.018 0.051 0.000 1.550 134 C CB -1.942 25.820 27.740 0.037 0.000 2.539 134 C HN 1.769 nan 8.230 nan 0.000 0.588 135 G N 3.832 112.658 108.800 0.044 0.000 2.459 135 G HA2 0.078 4.035 3.960 -0.004 0.000 0.685 135 G HA3 0.078 4.035 3.960 -0.004 0.000 0.685 135 G C -1.470 173.454 174.900 0.039 0.000 1.303 135 G CA -0.840 44.281 45.100 0.035 0.000 0.907 135 G HN 0.702 nan 8.290 nan 0.000 0.632 136 D N 1.188 121.606 120.400 0.030 0.000 2.417 136 D HA 0.415 5.053 4.640 -0.004 0.000 0.250 136 D C 0.952 177.273 176.300 0.035 0.000 1.166 136 D CA 0.624 54.642 54.000 0.029 0.000 0.881 136 D CB 0.820 41.632 40.800 0.020 0.000 1.164 136 D HN 0.444 nan 8.370 nan 0.000 0.467 137 T N 1.139 115.719 114.554 0.044 0.000 2.884 137 T HA 0.300 4.648 4.350 -0.004 0.000 0.298 137 T C 1.351 176.070 174.700 0.033 0.000 0.998 137 T CA -0.360 61.767 62.100 0.045 0.000 1.124 137 T CB 0.758 69.665 68.868 0.066 0.000 0.931 137 T HN 0.491 nan 8.240 nan 0.000 0.531 138 T N -0.836 113.734 114.554 0.027 0.000 3.111 138 T HA 0.413 4.761 4.350 -0.004 0.000 0.284 138 T C 0.722 175.433 174.700 0.018 0.000 0.983 138 T CA -0.404 61.708 62.100 0.020 0.000 0.900 138 T CB 0.235 69.113 68.868 0.016 0.000 1.132 138 T HN 0.645 nan 8.240 nan 0.000 0.531 139 G N 0.791 109.603 108.800 0.021 0.000 2.509 139 G HA2 0.469 4.426 3.960 -0.004 0.000 0.328 139 G HA3 0.469 4.426 3.960 -0.004 0.000 0.328 139 G C 0.730 175.642 174.900 0.019 0.000 1.194 139 G CA -0.152 44.958 45.100 0.017 0.000 0.967 139 G HN 0.281 nan 8.290 nan 0.000 0.488 140 S N -1.494 114.215 115.700 0.014 0.000 2.603 140 S HA 0.182 4.650 4.470 -0.004 0.000 0.220 140 S C 0.999 175.607 174.600 0.014 0.000 0.967 140 S CA 0.651 58.859 58.200 0.014 0.000 0.920 140 S CB -0.373 62.833 63.200 0.009 0.000 0.773 140 S HN 1.270 nan 8.310 nan 0.000 0.529 141 S N -0.151 115.556 115.700 0.012 0.000 2.595 141 S HA 0.789 5.256 4.470 -0.004 0.000 0.281 141 S C -0.988 173.615 174.600 0.005 0.000 1.117 141 S CA -0.731 57.471 58.200 0.003 0.000 0.873 141 S CB 1.860 65.053 63.200 -0.011 0.000 1.108 141 S HN 0.266 nan 8.310 nan 0.000 0.477 142 V N 1.184 121.092 119.914 -0.010 0.000 2.823 142 V HA 0.732 4.849 4.120 -0.004 0.000 0.312 142 V C -0.356 175.669 176.094 -0.115 0.000 1.072 142 V CA -0.634 61.648 62.300 -0.030 0.000 0.937 142 V CB 1.990 33.825 31.823 0.019 0.000 1.013 142 V HN 1.029 nan 8.190 nan 0.000 0.430 143 T N 5.146 119.619 114.554 -0.136 0.000 2.812 143 T HA 0.763 5.110 4.350 -0.004 0.000 0.282 143 T C -0.504 174.055 174.700 -0.236 0.000 0.990 143 T CA -0.309 61.687 62.100 -0.173 0.000 0.960 143 T CB 0.994 69.813 68.868 -0.082 0.000 0.948 143 T HN 0.476 nan 8.240 nan 0.000 0.438 144 L N 1.340 122.365 121.223 -0.330 0.000 2.235 144 L HA 1.031 5.369 4.340 -0.004 0.000 0.260 144 L C 0.488 177.256 176.870 -0.171 0.000 1.025 144 L CA -1.270 53.386 54.840 -0.306 0.000 0.836 144 L CB 1.886 43.654 42.059 -0.485 0.000 1.395 144 L HN 0.789 nan 8.230 nan 0.000 0.443 145 G N -1.221 107.599 108.800 0.033 0.000 2.645 145 G HA2 0.545 4.502 3.960 -0.004 0.000 0.292 145 G HA3 0.545 4.502 3.960 -0.004 0.000 0.292 145 G C -2.324 172.841 174.900 0.442 0.000 1.415 145 G CA -0.375 44.892 45.100 0.279 0.000 0.785 145 G HN 0.612 nan 8.290 nan 0.000 0.483 146 c N -0.167 118.692 118.600 0.432 0.000 2.547 146 c HA 0.788 5.356 4.570 -0.004 0.000 0.313 146 c C -1.058 173.131 174.090 0.165 0.000 1.191 146 c CA -0.638 55.818 56.329 0.211 0.000 1.474 146 c CB 0.693 43.162 42.510 -0.069 0.000 2.081 146 c HN 0.817 nan 8.230 nan 0.000 0.476 147 L N 6.194 127.501 121.223 0.140 0.000 2.343 147 L HA 0.744 5.082 4.340 -0.004 0.000 0.278 147 L C -0.935 175.986 176.870 0.084 0.000 0.996 147 L CA 0.018 54.951 54.840 0.154 0.000 0.831 147 L CB 1.599 43.794 42.059 0.226 0.000 1.232 147 L HN 0.464 nan 8.230 nan 0.000 0.413 148 V N 5.494 125.458 119.914 0.083 0.000 2.293 148 V HA 0.463 4.581 4.120 -0.004 0.000 0.275 148 V C -0.116 176.070 176.094 0.152 0.000 1.021 148 V CA -0.608 61.720 62.300 0.046 0.000 0.815 148 V CB 0.951 32.788 31.823 0.023 0.000 1.025 148 V HN 0.745 nan 8.190 nan 0.000 0.448 149 K N 3.212 123.660 120.400 0.081 0.000 2.323 149 K HA 0.634 4.951 4.320 -0.004 0.000 0.259 149 K C 0.611 177.273 176.600 0.103 0.000 0.947 149 K CA 0.166 56.524 56.287 0.119 0.000 0.819 149 K CB 1.563 34.167 32.500 0.174 0.000 1.109 149 K HN 0.896 nan 8.250 nan 0.000 0.429 150 G N 3.597 112.435 108.800 0.064 0.000 2.248 150 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.263 150 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.263 150 G C -0.795 174.143 174.900 0.062 0.000 1.082 150 G CA 0.631 45.747 45.100 0.026 0.000 0.863 150 G HN 0.657 nan 8.290 nan 0.000 0.495 151 Y N -1.841 118.480 120.300 0.035 0.000 2.496 151 Y HA 0.884 5.431 4.550 -0.005 0.000 0.331 151 Y C -0.422 175.632 175.900 0.257 0.000 1.140 151 Y CA -2.959 55.127 58.100 -0.024 0.000 1.166 151 Y CB 1.502 39.725 38.460 -0.396 0.000 1.249 151 Y HN 0.388 nan 8.280 nan 0.000 0.479 152 F N 3.664 123.778 119.950 0.273 0.000 2.615 152 F HA 0.651 5.175 4.527 -0.005 0.000 0.312 152 F C -2.992 173.071 175.800 0.438 0.000 1.119 152 F CA -2.283 55.932 58.000 0.359 0.000 0.979 152 F CB 2.498 41.613 39.000 0.191 0.000 1.266 152 F HN 0.456 nan 8.300 nan 0.000 0.444 153 P HA 0.221 nan 4.420 nan 0.000 0.287 153 P C -1.027 176.233 177.300 -0.067 0.000 1.296 153 P CA -0.353 62.335 63.100 -0.687 0.000 0.811 153 P CB 1.139 32.341 31.700 -0.831 0.000 1.211 154 E N 0.595 120.612 120.200 -0.305 0.000 2.437 154 E HA 0.109 4.456 4.350 -0.004 0.000 0.263 154 E C -1.805 174.719 176.600 -0.127 0.000 1.030 154 E CA -0.422 55.847 56.400 -0.219 0.000 0.934 154 E CB -0.444 29.021 29.700 -0.392 0.000 0.943 154 E HN 0.430 nan 8.360 nan 0.000 0.444 155 P HA 0.403 nan 4.420 nan 0.000 0.291 155 P C -0.950 176.290 177.300 -0.101 0.000 1.304 155 P CA -0.730 62.315 63.100 -0.091 0.000 0.929 155 P CB 1.479 33.129 31.700 -0.083 0.000 1.317 156 V N 0.033 119.841 119.914 -0.177 0.000 2.864 156 V HA 0.634 4.751 4.120 -0.004 0.000 0.314 156 V C 0.128 176.133 176.094 -0.149 0.000 1.073 156 V CA -0.343 61.815 62.300 -0.237 0.000 0.956 156 V CB 2.093 33.602 31.823 -0.522 0.000 1.023 156 V HN 0.873 nan 8.190 nan 0.000 0.435 157 T N 2.252 116.726 114.554 -0.133 0.000 2.885 157 T HA 0.807 5.155 4.350 -0.004 0.000 0.285 157 T C -0.974 173.645 174.700 -0.134 0.000 1.019 157 T CA -0.647 61.389 62.100 -0.108 0.000 1.010 157 T CB 1.792 70.611 68.868 -0.082 0.000 1.022 157 T HN 0.551 nan 8.240 nan 0.000 0.466 158 L N 2.657 123.800 121.223 -0.134 0.000 2.409 158 L HA 0.736 5.073 4.340 -0.004 0.000 0.272 158 L C -0.275 176.470 176.870 -0.209 0.000 0.980 158 L CA -0.376 54.340 54.840 -0.206 0.000 0.826 158 L CB 2.138 44.062 42.059 -0.224 0.000 1.268 158 L HN 1.183 nan 8.230 nan 0.000 0.407 159 T N -0.737 113.659 114.554 -0.263 0.000 2.907 159 T HA 0.617 4.964 4.350 -0.004 0.000 0.290 159 T C -1.311 173.199 174.700 -0.318 0.000 1.066 159 T CA -0.615 61.374 62.100 -0.185 0.000 1.012 159 T CB 1.405 70.231 68.868 -0.069 0.000 1.184 159 T HN 0.513 nan 8.240 nan 0.000 0.522 160 W N 0.490 121.778 121.300 -0.019 0.000 2.600 160 W HA 0.544 5.202 4.660 -0.004 0.000 0.325 160 W C 0.316 176.830 176.519 -0.008 0.000 1.034 160 W CA -0.558 56.778 57.345 -0.015 0.000 1.226 160 W CB 0.823 30.268 29.460 -0.025 0.000 1.379 160 W HN 0.959 nan 8.180 nan 0.000 0.466 161 N N 2.782 121.624 118.700 0.236 0.000 2.714 161 N HA -0.273 4.464 4.740 -0.004 0.000 0.252 161 N C 0.132 175.694 175.510 0.088 0.000 1.014 161 N CA 0.889 54.024 53.050 0.142 0.000 0.735 161 N CB -0.785 37.786 38.487 0.141 0.000 0.924 161 N HN 0.567 nan 8.380 nan 0.000 0.540 162 S N -2.617 113.116 115.700 0.055 0.000 3.561 162 S HA -0.208 4.260 4.470 -0.004 0.000 0.318 162 S C 1.352 175.970 174.600 0.030 0.000 1.181 162 S CA 1.623 59.838 58.200 0.025 0.000 0.916 162 S CB -1.569 61.644 63.200 0.021 0.000 0.966 162 S HN 1.248 nan 8.310 nan 0.000 0.550 163 G N -0.890 107.940 108.800 0.051 0.000 2.213 163 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.226 163 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.226 163 G C 0.871 175.804 174.900 0.055 0.000 0.992 163 G CA 0.643 45.772 45.100 0.049 0.000 0.632 163 G HN 0.864 nan 8.290 nan 0.000 0.511 164 S N -0.251 115.485 115.700 0.060 0.000 2.356 164 S HA 0.070 4.538 4.470 -0.004 0.000 0.223 164 S C 0.947 175.577 174.600 0.051 0.000 1.032 164 S CA 0.908 59.139 58.200 0.050 0.000 1.005 164 S CB -0.038 63.194 63.200 0.052 0.000 0.867 164 S HN 0.317 nan 8.310 nan 0.000 0.449 165 L N 2.790 124.061 121.223 0.079 0.000 2.363 165 L HA 0.241 4.578 4.340 -0.004 0.000 0.286 165 L C 1.212 178.119 176.870 0.061 0.000 1.106 165 L CA -0.015 54.856 54.840 0.052 0.000 0.859 165 L CB 0.293 42.382 42.059 0.051 0.000 1.223 165 L HN 0.278 nan 8.230 nan 0.000 0.446 166 S N -0.228 115.481 115.700 0.015 0.000 2.641 166 S HA 0.141 4.608 4.470 -0.004 0.000 0.239 166 S C 0.713 175.289 174.600 -0.040 0.000 1.081 166 S CA 0.115 58.320 58.200 0.008 0.000 0.904 166 S CB 0.038 63.241 63.200 0.005 0.000 0.803 166 S HN 0.520 nan 8.310 nan 0.000 0.510 167 S N 0.976 116.641 115.700 -0.059 0.000 2.565 167 S HA 0.593 5.060 4.470 -0.004 0.000 0.276 167 S C 1.156 175.671 174.600 -0.142 0.000 1.326 167 S CA -0.006 58.140 58.200 -0.090 0.000 1.045 167 S CB 0.486 63.646 63.200 -0.066 0.000 0.918 167 S HN 1.637 nan 8.310 nan 0.000 0.505 168 G N 0.279 108.965 108.800 -0.191 0.000 2.153 168 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.252 168 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.252 168 G C 0.052 174.753 174.900 -0.330 0.000 0.994 168 G CA 0.065 45.016 45.100 -0.248 0.000 0.698 168 G HN 2.011 nan 8.290 nan 0.000 0.521 169 V N -2.527 117.190 119.914 -0.329 0.000 2.472 169 V HA 0.843 4.961 4.120 -0.004 0.000 0.290 169 V C -0.085 175.778 176.094 -0.385 0.000 1.037 169 V CA -1.273 60.868 62.300 -0.265 0.000 0.908 169 V CB 1.420 33.219 31.823 -0.040 0.000 0.985 169 V HN 0.325 nan 8.190 nan 0.000 0.454 170 H N 1.895 120.906 119.070 -0.098 0.000 2.800 170 H HA 0.578 5.132 4.556 -0.004 0.000 0.322 170 H C -0.394 174.741 175.328 -0.322 0.000 0.979 170 H CA -0.332 55.546 56.048 -0.283 0.000 1.277 170 H CB 1.723 31.228 29.762 -0.429 0.000 1.484 170 H HN 0.839 nan 8.280 nan 0.000 0.512 171 T N 4.480 118.952 114.554 -0.138 0.000 2.749 171 T HA 0.254 4.602 4.350 -0.004 0.000 0.287 171 T C -0.248 174.374 174.700 -0.130 0.000 0.970 171 T CA -0.553 61.532 62.100 -0.025 0.000 0.980 171 T CB 0.166 69.065 68.868 0.052 0.000 0.924 171 T HN 0.226 nan 8.240 nan 0.000 0.456 172 F N 3.702 123.724 119.950 0.119 0.000 2.384 172 F HA 0.395 4.919 4.527 -0.004 0.000 0.338 172 F C -1.696 174.157 175.800 0.088 0.000 1.103 172 F CA -2.521 55.535 58.000 0.095 0.000 1.157 172 F CB 0.162 39.213 39.000 0.085 0.000 1.167 172 F HN 0.336 nan 8.300 nan 0.000 0.529 173 P HA 0.080 nan 4.420 nan 0.000 0.264 173 P C -0.788 176.633 177.300 0.201 0.000 1.183 173 P CA -0.142 63.063 63.100 0.174 0.000 0.763 173 P CB 0.372 32.162 31.700 0.150 0.000 0.807 174 A N 3.292 126.226 122.820 0.190 0.000 2.445 174 A HA 0.291 4.608 4.320 -0.004 0.000 0.242 174 A C -0.044 177.694 177.584 0.255 0.000 1.075 174 A CA -0.064 52.118 52.037 0.242 0.000 0.777 174 A CB 0.073 19.233 19.000 0.266 0.000 1.013 174 A HN 0.396 nan 8.150 nan 0.000 0.493 175 V N 3.148 123.186 119.914 0.208 0.000 2.459 175 V HA 0.358 4.475 4.120 -0.004 0.000 0.295 175 V C -0.232 175.883 176.094 0.036 0.000 1.029 175 V CA -0.486 61.890 62.300 0.126 0.000 0.874 175 V CB 1.370 33.231 31.823 0.063 0.000 0.985 175 V HN 0.809 nan 8.190 nan 0.000 0.438 176 L N 4.887 126.060 121.223 -0.084 0.000 2.275 176 L HA 0.565 4.902 4.340 -0.004 0.000 0.288 176 L C -0.295 176.446 176.870 -0.215 0.000 1.046 176 L CA 0.595 55.207 54.840 -0.379 0.000 0.805 176 L CB 1.157 42.906 42.059 -0.517 0.000 1.193 176 L HN 0.794 nan 8.230 nan 0.000 0.426 177 Q N 3.920 123.589 119.800 -0.219 0.000 2.274 177 Q HA 0.490 4.827 4.340 -0.004 0.000 0.268 177 Q C -0.192 175.719 176.000 -0.149 0.000 1.015 177 Q CA 0.013 55.732 55.803 -0.140 0.000 0.775 177 Q CB 1.475 30.158 28.738 -0.091 0.000 1.256 177 Q HN 1.040 nan 8.270 nan 0.000 0.442 178 S N 3.150 118.773 115.700 -0.128 0.000 4.151 178 S HA -0.211 4.257 4.470 -0.004 0.000 0.603 178 S C 0.033 174.518 174.600 -0.192 0.000 1.878 178 S CA 1.324 59.444 58.200 -0.134 0.000 4.246 178 S CB -0.959 62.171 63.200 -0.115 0.000 0.211 178 S HN 0.897 nan 8.310 nan 0.000 0.469 179 D N 1.706 121.968 120.400 -0.231 0.000 2.599 179 D HA 0.476 5.113 4.640 -0.004 0.000 0.249 179 D C -0.679 175.434 176.300 -0.311 0.000 1.313 179 D CA 0.182 53.965 54.000 -0.361 0.000 0.815 179 D CB 0.238 40.777 40.800 -0.434 0.000 1.077 179 D HN 0.224 nan 8.370 nan 0.000 0.492 180 L N 0.353 121.438 121.223 -0.230 0.000 2.362 180 L HA 0.432 4.770 4.340 -0.004 0.000 0.271 180 L C -0.784 175.889 176.870 -0.329 0.000 1.002 180 L CA -1.032 53.711 54.840 -0.161 0.000 0.818 180 L CB 1.731 43.733 42.059 -0.094 0.000 1.298 180 L HN -0.172 nan 8.230 nan 0.000 0.420 181 Y N 0.215 120.292 120.300 -0.372 0.000 2.352 181 Y HA 0.513 5.061 4.550 -0.005 0.000 0.326 181 Y C 0.316 175.882 175.900 -0.557 0.000 1.166 181 Y CA -0.292 57.453 58.100 -0.591 0.000 1.182 181 Y CB 2.107 39.907 38.460 -1.099 0.000 1.216 181 Y HN 0.388 nan 8.280 nan 0.000 0.474 182 T N 4.987 119.505 114.554 -0.060 0.000 2.879 182 T HA 0.601 4.948 4.350 -0.004 0.000 0.290 182 T C -1.277 173.531 174.700 0.179 0.000 0.993 182 T CA -0.682 61.461 62.100 0.072 0.000 0.975 182 T CB 0.749 69.649 68.868 0.053 0.000 0.981 182 T HN 0.460 nan 8.240 nan 0.000 0.439 183 L N 0.863 122.244 121.223 0.264 0.000 2.283 183 L HA 1.055 5.393 4.340 -0.004 0.000 0.259 183 L C -0.316 176.676 176.870 0.203 0.000 1.027 183 L CA -0.963 54.019 54.840 0.237 0.000 0.828 183 L CB 1.750 43.964 42.059 0.259 0.000 1.380 183 L HN 0.608 nan 8.230 nan 0.000 0.425 184 S N -0.424 115.420 115.700 0.241 0.000 2.549 184 S HA 0.857 5.325 4.470 -0.004 0.000 0.280 184 S C -0.758 174.089 174.600 0.412 0.000 1.109 184 S CA -0.436 57.918 58.200 0.256 0.000 0.905 184 S CB 1.487 64.783 63.200 0.161 0.000 1.081 184 S HN 1.065 nan 8.310 nan 0.000 0.477 185 S N 1.178 117.111 115.700 0.388 0.000 2.538 185 S HA 0.745 5.213 4.470 -0.004 0.000 0.288 185 S C -0.552 174.368 174.600 0.533 0.000 1.108 185 S CA -0.450 58.035 58.200 0.474 0.000 0.971 185 S CB 1.309 64.757 63.200 0.415 0.000 1.041 185 S HN 1.337 nan 8.310 nan 0.000 0.483 186 S N 3.158 119.113 115.700 0.426 0.000 2.549 186 S HA 0.806 5.274 4.470 -0.004 0.000 0.297 186 S C -0.689 173.853 174.600 -0.097 0.000 1.115 186 S CA -0.628 57.691 58.200 0.199 0.000 1.059 186 S CB 1.523 64.871 63.200 0.247 0.000 1.046 186 S HN 0.870 nan 8.310 nan 0.000 0.506 187 V N 2.474 122.121 119.914 -0.445 0.000 2.709 187 V HA 0.731 4.848 4.120 -0.004 0.000 0.308 187 V C -0.879 174.944 176.094 -0.451 0.000 1.062 187 V CA -0.084 61.788 62.300 -0.713 0.000 0.901 187 V CB 2.182 33.045 31.823 -1.600 0.000 1.003 187 V HN 1.132 nan 8.190 nan 0.000 0.425 188 T N 6.079 120.437 114.554 -0.326 0.000 2.824 188 T HA 0.700 5.048 4.350 -0.004 0.000 0.282 188 T C -0.677 173.913 174.700 -0.184 0.000 0.993 188 T CA -0.284 61.687 62.100 -0.214 0.000 0.967 188 T CB 1.421 70.213 68.868 -0.126 0.000 0.960 188 T HN 1.127 nan 8.240 nan 0.000 0.441 189 V N 0.702 120.529 119.914 -0.144 0.000 3.040 189 V HA 0.735 4.853 4.120 -0.004 0.000 0.312 189 V C 0.088 176.163 176.094 -0.031 0.000 1.115 189 V CA -0.992 61.256 62.300 -0.087 0.000 0.998 189 V CB 1.627 33.404 31.823 -0.077 0.000 1.042 189 V HN 0.745 nan 8.190 nan 0.000 0.433 190 T N 2.638 117.187 114.554 -0.009 0.000 2.934 190 T HA 0.143 4.490 4.350 -0.004 0.000 0.306 190 T C 1.504 176.228 174.700 0.040 0.000 1.042 190 T CA 0.753 62.859 62.100 0.011 0.000 1.145 190 T CB 1.010 69.885 68.868 0.011 0.000 0.982 190 T HN 1.319 nan 8.240 nan 0.000 0.544 191 S N 1.871 117.596 115.700 0.042 0.000 2.447 191 S HA -0.123 4.344 4.470 -0.004 0.000 0.233 191 S C 2.186 176.831 174.600 0.074 0.000 1.006 191 S CA 0.882 59.123 58.200 0.069 0.000 0.957 191 S CB -0.457 62.776 63.200 0.054 0.000 0.773 191 S HN 0.761 nan 8.310 nan 0.000 0.507 192 S N 1.738 117.467 115.700 0.049 0.000 2.474 192 S HA -0.073 4.394 4.470 -0.004 0.000 0.235 192 S C 1.756 176.383 174.600 0.044 0.000 0.997 192 S CA 1.089 59.312 58.200 0.037 0.000 0.949 192 S CB -1.078 62.135 63.200 0.023 0.000 0.766 192 S HN 0.811 nan 8.310 nan 0.000 0.517 193 T N -3.932 110.666 114.554 0.074 0.000 3.069 193 T HA 0.283 4.631 4.350 -0.004 0.000 0.252 193 T C -0.451 174.349 174.700 0.167 0.000 1.053 193 T CA -0.710 61.442 62.100 0.087 0.000 0.964 193 T CB -0.376 68.537 68.868 0.076 0.000 1.005 193 T HN 0.525 nan 8.240 nan 0.000 0.532 194 W N 2.504 123.797 121.300 -0.011 0.000 2.957 194 W HA 0.555 5.213 4.660 -0.004 0.000 0.336 194 W C -2.473 174.044 176.519 -0.002 0.000 1.087 194 W CA -2.134 55.207 57.345 -0.007 0.000 1.235 194 W CB 2.240 31.692 29.460 -0.015 0.000 1.399 194 W HN -0.158 nan 8.180 nan 0.000 0.480 195 P HA 0.007 nan 4.420 nan 0.000 0.257 195 P C 1.215 178.208 177.300 -0.511 0.000 1.281 195 P CA 0.747 63.102 63.100 -1.242 0.000 0.826 195 P CB 0.253 31.141 31.700 -1.353 0.000 1.237 196 S N -1.025 114.537 115.700 -0.230 0.000 2.400 196 S HA -0.112 4.356 4.470 -0.004 0.000 0.232 196 S C 1.026 175.593 174.600 -0.055 0.000 1.025 196 S CA 0.722 58.852 58.200 -0.117 0.000 0.993 196 S CB -0.688 62.477 63.200 -0.060 0.000 0.808 196 S HN 0.128 nan 8.310 nan 0.000 0.478 197 Q N 2.085 121.888 119.800 0.006 0.000 2.316 197 Q HA 0.492 4.830 4.340 -0.004 0.000 0.264 197 Q C -0.454 175.652 176.000 0.175 0.000 0.987 197 Q CA -0.282 55.568 55.803 0.078 0.000 0.852 197 Q CB 1.836 30.631 28.738 0.096 0.000 1.287 197 Q HN 0.540 nan 8.270 nan 0.000 0.448 198 S N 2.340 118.133 115.700 0.156 0.000 2.584 198 S HA 0.627 5.095 4.470 -0.004 0.000 0.273 198 S C 0.120 174.876 174.600 0.260 0.000 1.311 198 S CA -0.521 57.818 58.200 0.231 0.000 1.034 198 S CB 0.540 63.831 63.200 0.151 0.000 0.939 198 S HN 0.522 nan 8.310 nan 0.000 0.513 199 I N 2.243 123.004 120.570 0.319 0.000 2.436 199 I HA 0.361 4.529 4.170 -0.004 0.000 0.289 199 I C -0.552 175.733 176.117 0.280 0.000 1.010 199 I CA -0.373 61.074 61.300 0.245 0.000 1.098 199 I CB 2.341 40.395 38.000 0.090 0.000 1.266 199 I HN 0.684 nan 8.210 nan 0.000 0.434 200 T N 4.302 119.031 114.554 0.292 0.000 2.881 200 T HA 0.295 4.642 4.350 -0.004 0.000 0.290 200 T C -0.589 174.207 174.700 0.160 0.000 1.000 200 T CA -0.516 61.707 62.100 0.205 0.000 0.978 200 T CB 1.360 70.295 68.868 0.113 0.000 0.997 200 T HN 0.721 nan 8.240 nan 0.000 0.443 201 c N 3.281 121.813 118.600 -0.112 0.000 2.295 201 c HA 0.730 5.298 4.570 -0.004 0.000 0.331 201 c C -0.217 173.660 174.090 -0.356 0.000 1.280 201 c CA -1.042 54.907 56.329 -0.633 0.000 1.746 201 c CB -1.213 40.501 42.510 -1.328 0.000 2.328 201 c HN 0.888 nan 8.230 nan 0.000 0.521 202 N N 2.870 121.372 118.700 -0.330 0.000 2.444 202 N HA 0.619 5.356 4.740 -0.004 0.000 0.262 202 N C -0.893 174.488 175.510 -0.216 0.000 0.974 202 N CA -0.472 52.457 53.050 -0.201 0.000 0.933 202 N CB 1.813 40.226 38.487 -0.124 0.000 1.137 202 N HN 0.650 nan 8.380 nan 0.000 0.498 203 V N 0.730 120.536 119.914 -0.180 0.000 2.715 203 V HA 0.924 5.042 4.120 -0.004 0.000 0.310 203 V C -0.308 175.710 176.094 -0.127 0.000 1.054 203 V CA -0.854 61.341 62.300 -0.175 0.000 0.928 203 V CB 1.585 33.295 31.823 -0.188 0.000 1.007 203 V HN 0.780 nan 8.190 nan 0.000 0.437 204 A N 2.221 124.969 122.820 -0.120 0.000 2.488 204 A HA 0.764 5.081 4.320 -0.004 0.000 0.298 204 A C -1.405 176.144 177.584 -0.059 0.000 1.044 204 A CA -0.478 51.511 52.037 -0.080 0.000 0.693 204 A CB 1.375 20.330 19.000 -0.075 0.000 1.272 204 A HN 1.090 nan 8.150 nan 0.000 0.402 205 H N 3.450 122.424 119.070 -0.160 0.000 2.854 205 H HA 0.483 5.037 4.556 -0.004 0.000 0.275 205 H C -2.554 172.713 175.328 -0.103 0.000 1.198 205 H CA -1.761 54.182 56.048 -0.175 0.000 1.489 205 H CB 1.635 31.273 29.762 -0.207 0.000 1.519 205 H HN 0.301 nan 8.280 nan 0.000 0.503 206 P HA -0.145 nan 4.420 nan 0.000 0.216 206 P C 1.321 178.446 177.300 -0.291 0.000 1.150 206 P CA 1.887 64.854 63.100 -0.221 0.000 0.837 206 P CB 0.191 31.788 31.700 -0.170 0.000 0.786 207 A N -0.121 122.390 122.820 -0.516 0.000 2.076 207 A HA -0.157 4.161 4.320 -0.004 0.000 0.220 207 A C 2.012 179.456 177.584 -0.234 0.000 1.160 207 A CA 2.198 54.005 52.037 -0.384 0.000 0.653 207 A CB -1.191 17.557 19.000 -0.419 0.000 0.801 207 A HN 0.367 nan 8.150 nan 0.000 0.455 208 S N -2.815 112.735 115.700 -0.251 0.000 2.730 208 S HA 0.328 4.795 4.470 -0.004 0.000 0.244 208 S C 0.431 175.037 174.600 0.010 0.000 1.022 208 S CA 0.731 58.936 58.200 0.009 0.000 1.014 208 S CB -0.261 63.091 63.200 0.253 0.000 0.963 208 S HN 0.733 nan 8.310 nan 0.000 0.540 209 S N 0.908 116.580 115.700 -0.048 0.000 3.581 209 S HA -0.134 4.334 4.470 -0.004 0.000 0.354 209 S C 0.077 174.674 174.600 -0.005 0.000 1.059 209 S CA 1.057 59.240 58.200 -0.029 0.000 1.060 209 S CB -2.260 60.930 63.200 -0.016 0.000 0.908 209 S HN 0.770 nan 8.310 nan 0.000 0.475 210 T N 2.282 116.843 114.554 0.012 0.000 2.767 210 T HA 0.485 4.833 4.350 -0.004 0.000 0.284 210 T C 0.004 174.698 174.700 -0.009 0.000 0.973 210 T CA -0.362 61.751 62.100 0.022 0.000 0.996 210 T CB 1.082 69.992 68.868 0.069 0.000 0.927 210 T HN 0.205 nan 8.240 nan 0.000 0.456 211 K N 2.727 123.114 120.400 -0.022 0.000 2.613 211 K HA 0.600 4.917 4.320 -0.004 0.000 0.248 211 K C -1.453 175.123 176.600 -0.041 0.000 0.959 211 K CA -0.637 55.627 56.287 -0.038 0.000 0.855 211 K CB 2.039 34.519 32.500 -0.033 0.000 1.143 211 K HN 0.304 nan 8.250 nan 0.000 0.437 212 V N 2.456 122.334 119.914 -0.060 0.000 2.588 212 V HA 0.321 4.439 4.120 -0.004 0.000 0.304 212 V C -0.943 175.107 176.094 -0.072 0.000 1.042 212 V CA -0.996 61.267 62.300 -0.061 0.000 0.877 212 V CB 2.054 33.831 31.823 -0.076 0.000 0.996 212 V HN 0.677 nan 8.190 nan 0.000 0.425 213 D N 3.748 124.118 120.400 -0.050 0.000 2.381 213 D HA 0.390 5.027 4.640 -0.004 0.000 0.235 213 D C -0.462 175.823 176.300 -0.026 0.000 1.068 213 D CA -0.584 53.387 54.000 -0.048 0.000 0.832 213 D CB 2.540 43.325 40.800 -0.025 0.000 1.101 213 D HN 0.374 nan 8.370 nan 0.000 0.515 214 K N 2.319 122.699 120.400 -0.035 0.000 2.339 214 K HA 0.166 4.483 4.320 -0.004 0.000 0.264 214 K C -0.305 176.329 176.600 0.057 0.000 0.986 214 K CA -0.712 55.580 56.287 0.008 0.000 0.866 214 K CB 0.760 33.257 32.500 -0.005 0.000 1.103 214 K HN -0.041 nan 8.250 nan 0.000 0.441 215 K N 4.625 125.077 120.400 0.086 0.000 2.412 215 K HA 0.124 4.441 4.320 -0.004 0.000 0.281 215 K C 0.052 176.754 176.600 0.171 0.000 1.027 215 K CA -0.375 55.993 56.287 0.134 0.000 0.989 215 K CB 0.405 32.980 32.500 0.126 0.000 0.935 215 K HN 0.542 nan 8.250 nan 0.000 0.475 216 I N 3.557 124.261 120.570 0.224 0.000 2.347 216 I HA 0.107 4.275 4.170 -0.004 0.000 0.294 216 I C 0.608 176.946 176.117 0.367 0.000 1.090 216 I CA -0.000 61.443 61.300 0.239 0.000 1.314 216 I CB -0.581 37.501 38.000 0.137 0.000 1.423 216 I HN 0.406 nan 8.210 nan 0.000 0.503 217 E N 7.243 127.621 120.200 0.296 0.000 2.249 217 E HA 0.412 4.760 4.350 -0.004 0.000 0.280 217 E C -1.966 174.848 176.600 0.356 0.000 1.016 217 E CA -1.496 55.076 56.400 0.287 0.000 0.830 217 E CB 0.906 30.703 29.700 0.162 0.000 1.081 217 E HN 0.395 nan 8.360 nan 0.000 0.395 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.230 63.100 0.218 0.000 0.800 218 P CB 0.000 31.616 31.700 -0.140 0.000 0.726