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 2a6k_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGINWVKQR PGQGLEWIGY DATA SEQUENCE INPGNGYTKY NEKFKGKTTL TVDKSSSTAY MQLRSLTSED SAVYFcARSV DATA SEQUENCE YYGGSYYFDY WGQGTTLTVS SAKTTPPSVY PLAPGSXXXX NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.533 176.600 -0.111 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 2 V N 2.717 122.454 119.914 -0.295 0.000 2.425 2 V HA 0.054 4.173 4.120 -0.000 0.000 0.276 2 V C -0.125 175.790 176.094 -0.298 0.000 1.017 2 V CA 0.588 62.631 62.300 -0.429 0.000 1.062 2 V CB 0.058 31.112 31.823 -1.281 0.000 0.997 2 V HN 0.565 nan 8.190 nan 0.000 0.476 3 Q N 5.142 124.906 119.800 -0.061 0.000 2.337 3 Q HA 0.639 4.979 4.340 -0.000 0.000 0.270 3 Q C -1.151 174.883 176.000 0.057 0.000 1.043 3 Q CA -0.643 55.155 55.803 -0.007 0.000 0.794 3 Q CB 2.867 31.606 28.738 0.002 0.000 1.281 3 Q HN 0.629 nan 8.270 nan 0.000 0.446 4 L N 2.929 124.190 121.223 0.063 0.000 2.401 4 L HA 0.369 4.709 4.340 -0.000 0.000 0.263 4 L C -0.759 176.149 176.870 0.063 0.000 1.004 4 L CA -0.345 54.540 54.840 0.074 0.000 0.881 4 L CB 1.507 43.613 42.059 0.079 0.000 1.219 4 L HN 0.489 nan 8.230 nan 0.000 0.441 5 Q N 3.088 122.916 119.800 0.048 0.000 2.349 5 Q HA 0.303 4.643 4.340 -0.000 0.000 0.254 5 Q C -0.640 175.395 176.000 0.059 0.000 0.980 5 Q CA -0.215 55.619 55.803 0.051 0.000 0.924 5 Q CB 1.542 30.302 28.738 0.036 0.000 1.209 5 Q HN 0.473 nan 8.270 nan 0.000 0.445 6 Q N 0.820 120.668 119.800 0.080 0.000 2.260 6 Q HA 0.355 4.695 4.340 -0.000 0.000 0.238 6 Q C -0.132 175.936 176.000 0.114 0.000 0.948 6 Q CA -0.491 55.374 55.803 0.104 0.000 0.895 6 Q CB 1.320 30.130 28.738 0.119 0.000 1.218 6 Q HN 0.586 nan 8.270 nan 0.000 0.470 7 S N 0.143 115.929 115.700 0.144 0.000 2.580 7 S HA 0.168 4.638 4.470 -0.000 0.000 0.261 7 S C 0.483 175.147 174.600 0.105 0.000 1.366 7 S CA -0.379 57.897 58.200 0.127 0.000 0.996 7 S CB 0.208 63.498 63.200 0.151 0.000 0.902 7 S HN 0.716 nan 8.310 nan 0.000 0.566 8 G N -0.350 108.500 108.800 0.083 0.000 2.651 8 G HA2 0.495 4.455 3.960 -0.000 0.000 0.260 8 G HA3 0.495 4.455 3.960 -0.000 0.000 0.260 8 G C 0.016 174.959 174.900 0.071 0.000 1.216 8 G CA -0.343 44.796 45.100 0.066 0.000 0.913 8 G HN 0.972 nan 8.290 nan 0.000 0.535 9 A N -0.415 122.438 122.820 0.055 0.000 2.425 9 A HA 0.513 4.833 4.320 -0.000 0.000 0.242 9 A C 0.293 177.912 177.584 0.059 0.000 1.077 9 A CA 0.025 52.095 52.037 0.056 0.000 0.781 9 A CB 0.282 19.301 19.000 0.032 0.000 1.020 9 A HN 0.602 nan 8.150 nan 0.000 0.494 10 E N 0.275 120.519 120.200 0.074 0.000 2.248 10 E HA 0.424 4.773 4.350 -0.000 0.000 0.267 10 E C -1.765 174.885 176.600 0.084 0.000 0.877 10 E CA -0.782 55.662 56.400 0.073 0.000 0.759 10 E CB 2.193 31.939 29.700 0.076 0.000 1.182 10 E HN 0.449 nan 8.360 nan 0.000 0.418 11 L N 4.036 125.309 121.223 0.084 0.000 2.295 11 L HA 0.382 4.722 4.340 -0.000 0.000 0.281 11 L C -1.045 175.891 176.870 0.111 0.000 1.018 11 L CA -0.680 54.230 54.840 0.116 0.000 0.841 11 L CB 1.206 43.341 42.059 0.127 0.000 1.218 11 L HN 0.376 nan 8.230 nan 0.000 0.424 12 V N 2.277 122.256 119.914 0.109 0.000 2.888 12 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 12 V C -0.149 175.990 176.094 0.075 0.000 1.114 12 V CA -1.065 61.284 62.300 0.082 0.000 0.940 12 V CB 1.748 33.606 31.823 0.059 0.000 1.021 12 V HN 0.727 nan 8.190 nan 0.000 0.426 13 R N 2.478 123.011 120.500 0.055 0.000 2.698 13 R HA 0.521 4.861 4.340 -0.000 0.000 0.266 13 R C 0.691 177.009 176.300 0.030 0.000 1.026 13 R CA 0.425 56.546 56.100 0.035 0.000 1.102 13 R CB 0.501 30.812 30.300 0.019 0.000 0.978 13 R HN 1.167 nan 8.270 nan 0.000 0.436 14 A N 1.203 124.036 122.820 0.021 0.000 2.406 14 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 14 A C 1.418 179.008 177.584 0.010 0.000 1.082 14 A CA 0.536 52.584 52.037 0.019 0.000 0.786 14 A CB -0.084 18.923 19.000 0.012 0.000 1.029 14 A HN 0.896 nan 8.150 nan 0.000 0.495 15 G N 0.100 108.905 108.800 0.008 0.000 2.320 15 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 15 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 15 G C 1.246 176.145 174.900 -0.001 0.000 1.033 15 G CA 0.974 46.075 45.100 0.001 0.000 0.620 15 G HN 1.045 nan 8.290 nan 0.000 0.517 16 S N -0.032 115.670 115.700 0.003 0.000 2.071 16 S HA 0.690 5.160 4.470 -0.000 0.000 0.187 16 S C 0.985 175.582 174.600 -0.006 0.000 1.376 16 S CA 1.488 59.688 58.200 -0.000 0.000 1.398 16 S CB 0.271 63.475 63.200 0.006 0.000 0.641 16 S HN 2.040 nan 8.310 nan 0.000 0.392 17 S N -1.779 113.917 115.700 -0.007 0.000 2.671 17 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 17 S C -1.304 173.284 174.600 -0.020 0.000 1.166 17 S CA -0.559 57.629 58.200 -0.020 0.000 0.868 17 S CB 1.236 64.416 63.200 -0.034 0.000 1.190 17 S HN 0.986 nan 8.310 nan 0.000 0.494 18 V N -0.458 119.430 119.914 -0.043 0.000 2.946 18 V HA 0.671 4.791 4.120 -0.000 0.000 0.258 18 V C -1.458 174.589 176.094 -0.079 0.000 1.726 18 V CA 0.220 62.495 62.300 -0.043 0.000 0.940 18 V CB 1.391 33.206 31.823 -0.013 0.000 1.309 18 V HN 1.772 nan 8.190 nan 0.000 0.458 19 K N 6.222 126.579 120.400 -0.072 0.000 2.358 19 K HA 0.920 5.240 4.320 -0.000 0.000 0.260 19 K C -0.599 175.990 176.600 -0.018 0.000 0.956 19 K CA -0.121 56.111 56.287 -0.092 0.000 0.834 19 K CB 1.783 34.200 32.500 -0.139 0.000 1.102 19 K HN 1.203 nan 8.250 nan 0.000 0.431 20 M N 0.057 119.667 119.600 0.018 0.000 2.537 20 M HA 0.699 5.179 4.480 -0.000 0.000 0.324 20 M C -0.328 176.185 176.300 0.355 0.000 1.187 20 M CA -0.647 54.748 55.300 0.158 0.000 0.993 20 M CB 2.048 34.750 32.600 0.170 0.000 1.666 20 M HN 0.264 nan 8.290 nan 0.000 0.461 21 S N 0.816 116.745 115.700 0.383 0.000 2.687 21 S HA 0.688 5.158 4.470 -0.000 0.000 0.283 21 S C -1.047 173.726 174.600 0.287 0.000 1.170 21 S CA -0.713 57.726 58.200 0.399 0.000 1.008 21 S CB 1.709 65.108 63.200 0.332 0.000 1.026 21 S HN 0.836 nan 8.310 nan 0.000 0.541 22 c N 2.681 121.370 118.600 0.148 0.000 2.833 22 c HA 0.545 5.115 4.570 -0.000 0.000 0.383 22 c C -1.022 173.065 174.090 -0.004 0.000 1.058 22 c CA -0.763 55.601 56.329 0.058 0.000 1.259 22 c CB -0.100 42.390 42.510 -0.032 0.000 1.726 22 c HN 0.977 nan 8.230 nan 0.000 0.484 23 K N 4.875 125.267 120.400 -0.013 0.000 2.367 23 K HA 0.716 5.035 4.320 -0.000 0.000 0.263 23 K C 0.197 176.778 176.600 -0.032 0.000 1.000 23 K CA -0.100 56.141 56.287 -0.078 0.000 0.891 23 K CB 1.339 33.790 32.500 -0.082 0.000 1.117 23 K HN 0.893 nan 8.250 nan 0.000 0.443 24 A N 2.526 125.332 122.820 -0.023 0.000 2.332 24 A HA 0.527 4.847 4.320 -0.000 0.000 0.258 24 A C -0.415 177.139 177.584 -0.050 0.000 1.087 24 A CA -0.074 52.025 52.037 0.105 0.000 0.802 24 A CB 0.504 19.716 19.000 0.354 0.000 1.042 24 A HN 0.853 nan 8.150 nan 0.000 0.489 25 S N -0.937 114.785 115.700 0.038 0.000 2.565 25 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 25 S C 0.222 174.869 174.600 0.077 0.000 1.144 25 S CA 0.336 58.517 58.200 -0.031 0.000 0.849 25 S CB 0.750 63.933 63.200 -0.028 0.000 1.103 25 S HN 2.700 nan 8.310 nan 0.000 0.455 26 G N 0.457 109.272 108.800 0.024 0.000 2.157 26 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.248 26 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.248 26 G C -0.219 174.779 174.900 0.163 0.000 0.979 26 G CA 1.088 46.228 45.100 0.067 0.000 0.650 26 G HN 2.299 nan 8.290 nan 0.000 0.529 27 Y N -2.652 117.644 120.300 -0.005 0.000 2.677 27 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 27 Y C -0.070 175.916 175.900 0.143 0.000 1.196 27 Y CA -0.793 57.334 58.100 0.045 0.000 1.059 27 Y CB 0.297 38.723 38.460 -0.056 0.000 1.315 27 Y HN 0.161 nan 8.280 nan 0.000 0.455 28 T N 4.196 118.845 114.554 0.158 0.000 2.754 28 T HA 0.025 4.375 4.350 -0.000 0.000 0.282 28 T C 0.660 175.411 174.700 0.084 0.000 0.923 28 T CA 0.180 62.344 62.100 0.107 0.000 1.164 28 T CB -0.337 68.656 68.868 0.208 0.000 0.873 28 T HN 0.617 nan 8.240 nan 0.000 0.537 29 F N 4.119 123.886 119.950 -0.305 0.000 2.087 29 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 29 F C 2.627 178.478 175.800 0.086 0.000 1.100 29 F CA 2.350 60.226 58.000 -0.207 0.000 1.226 29 F CB -0.768 38.123 39.000 -0.183 0.000 0.983 29 F HN 0.618 nan 8.300 nan 0.000 0.479 30 T N -3.255 111.319 114.554 0.035 0.000 3.118 30 T HA -0.027 4.323 4.350 -0.000 0.000 0.260 30 T C 1.748 176.444 174.700 -0.005 0.000 1.139 30 T CA 0.966 63.037 62.100 -0.049 0.000 1.085 30 T CB -0.571 68.313 68.868 0.027 0.000 0.934 30 T HN 0.227 nan 8.240 nan 0.000 0.518 31 S N 0.189 115.922 115.700 0.055 0.000 2.558 31 S HA 0.244 4.714 4.470 -0.000 0.000 0.217 31 S C -0.597 173.812 174.600 -0.318 0.000 0.975 31 S CA -0.336 57.786 58.200 -0.130 0.000 0.912 31 S CB -0.296 62.766 63.200 -0.229 0.000 0.776 31 S HN 0.686 nan 8.310 nan 0.000 0.526 32 Y N 0.671 121.054 120.300 0.138 0.000 2.386 32 Y HA 0.589 5.139 4.550 -0.000 0.000 0.334 32 Y C 0.722 176.653 175.900 0.051 0.000 1.002 32 Y CA -1.362 56.803 58.100 0.109 0.000 1.068 32 Y CB 0.701 39.242 38.460 0.135 0.000 1.203 32 Y HN 0.056 nan 8.280 nan 0.000 0.443 33 G N 2.727 111.682 108.800 0.259 0.000 2.699 33 G HA2 0.389 4.349 3.960 -0.000 0.000 0.246 33 G HA3 0.389 4.349 3.960 -0.000 0.000 0.246 33 G C -0.719 174.319 174.900 0.230 0.000 1.219 33 G CA -0.201 45.085 45.100 0.310 0.000 0.866 33 G HN 0.436 nan 8.290 nan 0.000 0.572 34 I N 1.110 121.777 120.570 0.160 0.000 2.498 34 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 34 I C -0.834 175.431 176.117 0.246 0.000 1.032 34 I CA -0.982 60.394 61.300 0.128 0.000 1.073 34 I CB 1.823 39.858 38.000 0.059 0.000 1.251 34 I HN 0.377 nan 8.210 nan 0.000 0.426 35 N N 4.698 123.509 118.700 0.185 0.000 2.328 35 N HA 0.599 5.338 4.740 -0.000 0.000 0.299 35 N C -1.666 173.723 175.510 -0.202 0.000 1.179 35 N CA -0.410 52.792 53.050 0.254 0.000 0.793 35 N CB 1.574 40.499 38.487 0.729 0.000 1.366 35 N HN 0.315 nan 8.380 nan 0.000 0.493 36 W N 0.196 121.299 121.300 -0.329 0.000 2.683 36 W HA 0.619 5.279 4.660 -0.000 0.000 0.329 36 W C -0.848 175.444 176.519 -0.377 0.000 1.037 36 W CA -0.634 56.523 57.345 -0.313 0.000 1.232 36 W CB 1.063 30.337 29.460 -0.310 0.000 1.390 36 W HN 0.002 nan 8.180 nan 0.000 0.465 37 V N 3.165 123.081 119.914 0.004 0.000 2.667 37 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 37 V C -0.321 175.866 176.094 0.155 0.000 1.048 37 V CA -1.450 60.891 62.300 0.069 0.000 0.928 37 V CB 1.904 33.854 31.823 0.211 0.000 1.004 37 V HN 0.410 nan 8.190 nan 0.000 0.444 38 K N 3.324 123.778 120.400 0.091 0.000 2.292 38 K HA 0.575 4.895 4.320 -0.000 0.000 0.257 38 K C -1.001 175.608 176.600 0.015 0.000 0.940 38 K CA -0.560 55.735 56.287 0.014 0.000 0.811 38 K CB 1.683 34.233 32.500 0.083 0.000 1.120 38 K HN 0.763 nan 8.250 nan 0.000 0.428 39 Q N 4.412 124.135 119.800 -0.130 0.000 2.310 39 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 39 Q C -1.327 174.619 176.000 -0.089 0.000 1.025 39 Q CA -0.785 55.002 55.803 -0.027 0.000 0.772 39 Q CB 1.575 30.362 28.738 0.082 0.000 1.253 39 Q HN 0.603 nan 8.270 nan 0.000 0.450 40 R N 3.502 123.995 120.500 -0.011 0.000 2.732 40 R HA 0.338 4.678 4.340 -0.000 0.000 0.278 40 R C -1.828 174.484 176.300 0.020 0.000 0.976 40 R CA -1.963 54.133 56.100 -0.007 0.000 0.963 40 R CB 1.146 31.461 30.300 0.025 0.000 1.150 40 R HN 0.471 nan 8.270 nan 0.000 0.478 41 P HA -0.203 nan 4.420 nan 0.000 0.219 41 P C 0.584 177.908 177.300 0.040 0.000 1.153 41 P CA 1.274 64.394 63.100 0.034 0.000 0.865 41 P CB 0.063 31.787 31.700 0.041 0.000 0.788 42 G N -0.664 108.161 108.800 0.042 0.000 3.090 42 G HA2 0.296 4.256 3.960 -0.000 0.000 0.259 42 G HA3 0.296 4.256 3.960 -0.000 0.000 0.259 42 G C 0.363 175.294 174.900 0.051 0.000 0.797 42 G CA 0.337 45.464 45.100 0.045 0.000 2.032 42 G HN 0.601 nan 8.290 nan 0.000 0.614 43 Q N -0.767 119.063 119.800 0.049 0.000 2.923 43 Q HA 0.348 4.688 4.340 -0.000 0.000 0.275 43 Q C 1.222 177.263 176.000 0.068 0.000 1.712 43 Q CA 1.528 57.363 55.803 0.053 0.000 0.361 43 Q CB -0.901 27.864 28.738 0.044 0.000 1.203 43 Q HN 2.825 nan 8.270 nan 0.000 0.539 44 G N -1.044 107.800 108.800 0.075 0.000 2.692 44 G HA2 0.319 4.279 3.960 -0.000 0.000 0.686 44 G HA3 0.319 4.279 3.960 -0.000 0.000 0.686 44 G C -0.324 174.652 174.900 0.126 0.000 1.243 44 G CA -0.337 44.821 45.100 0.096 0.000 0.782 44 G HN 1.706 nan 8.290 nan 0.000 0.625 45 L N 0.597 121.913 121.223 0.155 0.000 2.334 45 L HA 0.678 5.018 4.340 -0.000 0.000 0.276 45 L C 0.420 177.413 176.870 0.206 0.000 1.014 45 L CA -0.895 54.067 54.840 0.204 0.000 0.815 45 L CB 2.023 44.239 42.059 0.260 0.000 1.268 45 L HN 0.642 nan 8.230 nan 0.000 0.428 46 E N 1.214 121.538 120.200 0.206 0.000 2.171 46 E HA 0.142 4.491 4.350 -0.000 0.000 0.271 46 E C -1.569 175.148 176.600 0.196 0.000 0.916 46 E CA -0.664 55.883 56.400 0.245 0.000 0.774 46 E CB 2.413 32.306 29.700 0.322 0.000 1.128 46 E HN 0.425 nan 8.360 nan 0.000 0.403 47 W N 6.878 128.230 121.300 0.088 0.000 2.507 47 W HA 0.119 4.779 4.660 -0.000 0.000 0.334 47 W C 0.338 176.856 176.519 -0.002 0.000 1.165 47 W CA -0.415 56.940 57.345 0.016 0.000 1.460 47 W CB 0.179 29.665 29.460 0.043 0.000 1.404 47 W HN 0.584 nan 8.180 nan 0.000 0.435 48 I N 4.303 124.424 120.570 -0.748 0.000 2.060 48 I HA 0.071 4.241 4.170 -0.000 0.000 0.233 48 I C 1.447 176.911 176.117 -1.088 0.000 1.054 48 I CA 1.772 62.529 61.300 -0.904 0.000 1.318 48 I CB -1.637 35.903 38.000 -0.767 0.000 1.054 48 I HN 0.467 nan 8.210 nan 0.000 0.395 49 G N -1.736 106.193 108.800 -1.451 0.000 2.495 49 G HA2 0.436 4.396 3.960 -0.000 0.000 0.294 49 G HA3 0.436 4.396 3.960 -0.000 0.000 0.294 49 G C -2.211 172.248 174.900 -0.735 0.000 1.397 49 G CA -0.383 43.834 45.100 -1.472 0.000 0.790 49 G HN 0.157 nan 8.290 nan 0.000 0.486 50 Y N 0.117 120.206 120.300 -0.353 0.000 2.421 50 Y HA 0.790 5.340 4.550 -0.000 0.000 0.339 50 Y C -1.192 174.612 175.900 -0.160 0.000 0.996 50 Y CA -1.314 56.782 58.100 -0.006 0.000 1.046 50 Y CB 1.801 40.455 38.460 0.323 0.000 1.226 50 Y HN 0.674 nan 8.280 nan 0.000 0.445 51 I N 6.615 126.734 120.570 -0.752 0.000 2.465 51 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 51 I C -1.439 174.237 176.117 -0.736 0.000 1.014 51 I CA -0.773 60.115 61.300 -0.687 0.000 1.093 51 I CB 1.327 39.161 38.000 -0.278 0.000 1.267 51 I HN 0.776 nan 8.210 nan 0.000 0.431 52 N N 8.707 127.054 118.700 -0.588 0.000 2.500 52 N HA 0.300 5.040 4.740 -0.000 0.000 0.236 52 N C -2.056 173.352 175.510 -0.169 0.000 1.022 52 N CA -1.719 51.142 53.050 -0.316 0.000 0.935 52 N CB 1.762 40.168 38.487 -0.136 0.000 1.147 52 N HN 0.421 nan 8.380 nan 0.000 0.512 53 P HA -0.127 nan 4.420 nan 0.000 0.217 53 P C 1.159 178.414 177.300 -0.076 0.000 1.148 53 P CA 1.119 64.089 63.100 -0.216 0.000 0.834 53 P CB 0.247 31.560 31.700 -0.644 0.000 0.783 54 G N -0.261 108.507 108.800 -0.054 0.000 2.408 54 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 54 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 54 G C 1.207 176.125 174.900 0.030 0.000 1.150 54 G CA 0.769 45.872 45.100 0.006 0.000 0.776 54 G HN 0.344 nan 8.290 nan 0.000 0.542 55 N N -0.689 118.033 118.700 0.037 0.000 2.332 55 N HA 0.152 4.892 4.740 -0.000 0.000 0.190 55 N C 1.499 177.047 175.510 0.064 0.000 1.117 55 N CA 0.903 53.987 53.050 0.056 0.000 0.883 55 N CB -0.074 38.462 38.487 0.081 0.000 1.089 55 N HN 0.499 nan 8.380 nan 0.000 0.480 56 G N 0.511 109.340 108.800 0.049 0.000 2.137 56 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.237 56 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.237 56 G C -0.668 174.297 174.900 0.108 0.000 1.002 56 G CA 0.135 45.265 45.100 0.051 0.000 0.702 56 G HN 0.503 nan 8.290 nan 0.000 0.515 57 Y N 3.004 123.270 120.300 -0.057 0.000 2.531 57 Y HA 0.530 5.080 4.550 -0.000 0.000 0.347 57 Y C 0.927 176.763 175.900 -0.106 0.000 1.024 57 Y CA -0.448 57.628 58.100 -0.040 0.000 1.306 57 Y CB 0.111 38.565 38.460 -0.010 0.000 1.149 57 Y HN 0.486 nan 8.280 nan 0.000 0.527 58 T N 3.067 117.701 114.554 0.134 0.000 2.944 58 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 58 T C -0.871 173.746 174.700 -0.138 0.000 1.010 58 T CA -0.951 61.060 62.100 -0.148 0.000 1.025 58 T CB 1.896 70.789 68.868 0.041 0.000 1.079 58 T HN 0.543 nan 8.240 nan 0.000 0.516 59 K N 1.162 121.443 120.400 -0.198 0.000 2.619 59 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 59 K C -2.286 174.335 176.600 0.035 0.000 0.987 59 K CA -0.623 55.696 56.287 0.054 0.000 0.844 59 K CB 0.577 33.100 32.500 0.039 0.000 1.237 59 K HN 0.693 nan 8.250 nan 0.000 0.447 60 Y N 1.200 121.574 120.300 0.122 0.000 2.488 60 Y HA 0.416 4.966 4.550 -0.000 0.000 0.325 60 Y C 0.737 176.761 175.900 0.207 0.000 1.204 60 Y CA -0.773 57.374 58.100 0.078 0.000 1.229 60 Y CB 1.402 39.886 38.460 0.039 0.000 1.274 60 Y HN 0.615 nan 8.280 nan 0.000 0.493 61 N N 1.734 120.639 118.700 0.342 0.000 2.462 61 N HA 0.023 4.763 4.740 -0.000 0.000 0.242 61 N C 0.700 176.403 175.510 0.322 0.000 1.010 61 N CA 0.095 53.393 53.050 0.413 0.000 0.939 61 N CB 0.763 39.534 38.487 0.474 0.000 1.127 61 N HN 0.877 nan 8.380 nan 0.000 0.509 62 E N 3.573 123.917 120.200 0.239 0.000 2.257 62 E HA -0.304 4.046 4.350 -0.000 0.000 0.229 62 E C 0.863 177.513 176.600 0.083 0.000 1.089 62 E CA 2.241 58.726 56.400 0.142 0.000 0.947 62 E CB 0.115 29.878 29.700 0.105 0.000 0.808 62 E HN 0.639 nan 8.360 nan 0.000 0.471 63 K N -1.453 118.981 120.400 0.056 0.000 2.589 63 K HA -0.142 4.178 4.320 -0.000 0.000 0.195 63 K C 0.982 177.346 176.600 -0.395 0.000 1.040 63 K CA 0.855 57.053 56.287 -0.149 0.000 0.950 63 K CB -0.016 32.365 32.500 -0.198 0.000 0.781 63 K HN 0.249 nan 8.250 nan 0.000 0.486 64 F N 0.205 120.192 119.950 0.061 0.000 2.819 64 F HA 0.163 4.690 4.527 -0.000 0.000 0.325 64 F C 0.752 176.564 175.800 0.020 0.000 1.041 64 F CA -0.543 57.480 58.000 0.040 0.000 1.184 64 F CB 0.431 39.450 39.000 0.032 0.000 1.019 64 F HN -0.257 nan 8.300 nan 0.000 0.590 65 K N 0.212 120.709 120.400 0.160 0.000 2.455 65 K HA 0.297 4.617 4.320 -0.000 0.000 0.269 65 K C 1.349 177.895 176.600 -0.090 0.000 0.972 65 K CA 1.334 57.591 56.287 -0.049 0.000 0.938 65 K CB 0.178 32.650 32.500 -0.048 0.000 0.931 65 K HN 0.348 nan 8.250 nan 0.000 0.507 66 G N 2.592 111.285 108.800 -0.178 0.000 3.329 66 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 66 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 66 G C 0.790 175.634 174.900 -0.092 0.000 1.358 66 G CA 0.533 45.561 45.100 -0.120 0.000 0.856 66 G HN 0.607 nan 8.290 nan 0.000 0.551 67 K N 0.609 120.977 120.400 -0.053 0.000 2.361 67 K HA 0.371 4.691 4.320 -0.000 0.000 0.196 67 K C 1.040 177.624 176.600 -0.026 0.000 1.039 67 K CA 1.061 57.330 56.287 -0.030 0.000 1.001 67 K CB 0.470 32.969 32.500 -0.002 0.000 0.795 67 K HN 0.446 nan 8.250 nan 0.000 0.495 68 T N 0.130 114.676 114.554 -0.013 0.000 2.823 68 T HA 0.420 4.770 4.350 -0.000 0.000 0.279 68 T C -1.012 173.684 174.700 -0.005 0.000 0.998 68 T CA -0.529 61.570 62.100 -0.000 0.000 0.994 68 T CB 1.084 70.008 68.868 0.095 0.000 0.960 68 T HN -0.079 nan 8.240 nan 0.000 0.448 69 T N 5.513 120.062 114.554 -0.008 0.000 2.881 69 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 69 T C -0.656 174.050 174.700 0.010 0.000 0.990 69 T CA -0.531 61.596 62.100 0.045 0.000 0.976 69 T CB 0.647 69.491 68.868 -0.040 0.000 0.970 69 T HN 0.495 nan 8.240 nan 0.000 0.438 70 L N 4.479 125.768 121.223 0.110 0.000 2.264 70 L HA 0.602 4.941 4.340 -0.000 0.000 0.289 70 L C 0.859 177.725 176.870 -0.007 0.000 1.044 70 L CA -0.541 54.226 54.840 -0.122 0.000 0.807 70 L CB 1.024 42.893 42.059 -0.317 0.000 1.192 70 L HN 0.747 nan 8.230 nan 0.000 0.425 71 T N 0.521 115.092 114.554 0.027 0.000 2.888 71 T HA 0.791 5.140 4.350 -0.000 0.000 0.288 71 T C -0.645 174.178 174.700 0.206 0.000 1.063 71 T CA -0.823 61.347 62.100 0.117 0.000 1.010 71 T CB 2.438 71.382 68.868 0.127 0.000 1.214 71 T HN 0.327 nan 8.240 nan 0.000 0.533 72 V N -0.315 119.736 119.914 0.227 0.000 3.216 72 V HA 0.613 4.733 4.120 -0.000 0.000 0.302 72 V C -2.000 174.245 176.094 0.253 0.000 1.286 72 V CA -0.795 61.645 62.300 0.233 0.000 1.048 72 V CB 2.278 34.223 31.823 0.203 0.000 1.081 72 V HN 1.178 nan 8.190 nan 0.000 0.442 73 D N 4.017 124.544 120.400 0.212 0.000 2.438 73 D HA 0.339 4.979 4.640 -0.000 0.000 0.257 73 D C 0.106 176.487 176.300 0.136 0.000 1.148 73 D CA -0.015 54.090 54.000 0.174 0.000 0.902 73 D CB 1.618 42.531 40.800 0.187 0.000 1.062 73 D HN 0.922 nan 8.370 nan 0.000 0.518 74 K N 1.559 122.082 120.400 0.205 0.000 2.989 74 K HA 0.168 4.488 4.320 -0.000 0.000 0.264 74 K C 0.996 177.651 176.600 0.092 0.000 1.228 74 K CA 0.365 56.791 56.287 0.232 0.000 1.186 74 K CB -0.763 31.864 32.500 0.211 0.000 1.409 74 K HN 0.553 nan 8.250 nan 0.000 0.271 75 S N -2.645 113.057 115.700 0.003 0.000 3.640 75 S HA -0.005 4.465 4.470 -0.000 0.000 0.246 75 S C 1.601 176.148 174.600 -0.089 0.000 1.133 75 S CA 0.795 58.983 58.200 -0.020 0.000 0.882 75 S CB -0.268 62.937 63.200 0.009 0.000 1.015 75 S HN 0.824 nan 8.310 nan 0.000 0.469 76 S N 1.544 117.166 115.700 -0.130 0.000 2.583 76 S HA 0.419 4.889 4.470 -0.000 0.000 0.239 76 S C 0.259 174.628 174.600 -0.384 0.000 0.966 76 S CA 0.261 58.355 58.200 -0.177 0.000 0.973 76 S CB -0.395 62.748 63.200 -0.094 0.000 0.794 76 S HN 0.635 nan 8.310 nan 0.000 0.463 77 S N 1.555 116.895 115.700 -0.599 0.000 3.317 77 S HA -0.132 4.337 4.470 -0.000 0.000 0.358 77 S C 0.001 173.692 174.600 -1.514 0.000 0.945 77 S CA 0.968 58.231 58.200 -1.561 0.000 1.279 77 S CB -1.798 60.733 63.200 -1.115 0.000 0.905 77 S HN 0.782 nan 8.310 nan 0.000 0.507 78 T N 1.611 115.634 114.554 -0.885 0.000 2.824 78 T HA 0.694 5.044 4.350 -0.000 0.000 0.282 78 T C 0.027 174.514 174.700 -0.355 0.000 0.993 78 T CA -0.082 61.706 62.100 -0.521 0.000 0.967 78 T CB 1.865 70.460 68.868 -0.455 0.000 0.960 78 T HN 0.529 nan 8.240 nan 0.000 0.441 79 A N 3.160 125.898 122.820 -0.137 0.000 2.317 79 A HA 0.840 5.160 4.320 -0.000 0.000 0.327 79 A C -1.385 176.191 177.584 -0.014 0.000 1.178 79 A CA -0.637 51.433 52.037 0.055 0.000 0.817 79 A CB 0.552 19.757 19.000 0.341 0.000 1.189 79 A HN 0.843 nan 8.150 nan 0.000 0.489 80 Y N 0.358 120.819 120.300 0.268 0.000 2.562 80 Y HA 0.727 5.277 4.550 -0.000 0.000 0.343 80 Y C 0.032 175.762 175.900 -0.283 0.000 1.025 80 Y CA -0.840 57.311 58.100 0.086 0.000 1.082 80 Y CB 2.372 40.844 38.460 0.020 0.000 1.264 80 Y HN 0.707 nan 8.280 nan 0.000 0.478 81 M N 2.240 121.604 119.600 -0.393 0.000 2.386 81 M HA 0.381 4.861 4.480 -0.000 0.000 0.293 81 M C -1.800 174.257 176.300 -0.404 0.000 1.120 81 M CA -0.489 54.361 55.300 -0.751 0.000 0.909 81 M CB 2.352 33.966 32.600 -1.643 0.000 1.661 81 M HN 0.809 nan 8.290 nan 0.000 0.452 82 Q N 4.549 124.164 119.800 -0.309 0.000 2.330 82 Q HA 0.642 4.982 4.340 -0.000 0.000 0.269 82 Q C -2.246 173.640 176.000 -0.191 0.000 1.022 82 Q CA -0.681 54.998 55.803 -0.206 0.000 0.796 82 Q CB 1.873 30.529 28.738 -0.137 0.000 1.271 82 Q HN 0.829 nan 8.270 nan 0.000 0.450 83 L N 3.920 125.041 121.223 -0.169 0.000 2.319 83 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 83 L C -0.216 176.613 176.870 -0.068 0.000 1.005 83 L CA -0.540 54.226 54.840 -0.124 0.000 0.828 83 L CB 1.716 43.679 42.059 -0.159 0.000 1.227 83 L HN 0.579 nan 8.230 nan 0.000 0.415 84 R N 1.325 121.796 120.500 -0.048 0.000 2.536 84 R HA 0.436 4.776 4.340 -0.000 0.000 0.279 84 R C 0.205 176.494 176.300 -0.018 0.000 1.001 84 R CA -0.667 55.412 56.100 -0.035 0.000 1.027 84 R CB 1.542 31.818 30.300 -0.041 0.000 1.096 84 R HN 0.641 nan 8.270 nan 0.000 0.502 85 S N 1.316 117.007 115.700 -0.015 0.000 3.336 85 S HA -0.166 4.303 4.470 -0.000 0.000 0.362 85 S C 0.294 174.895 174.600 0.002 0.000 0.941 85 S CA 0.098 58.293 58.200 -0.008 0.000 1.297 85 S CB -1.528 61.664 63.200 -0.013 0.000 0.915 85 S HN 0.407 nan 8.310 nan 0.000 0.527 86 L N 1.125 122.355 121.223 0.011 0.000 2.543 86 L HA 0.102 4.442 4.340 -0.000 0.000 0.285 86 L C 1.172 178.059 176.870 0.029 0.000 1.236 86 L CA 0.449 55.307 54.840 0.029 0.000 0.871 86 L CB 0.124 42.207 42.059 0.040 0.000 1.121 86 L HN 0.343 nan 8.230 nan 0.000 0.501 87 T N 0.317 114.896 114.554 0.040 0.000 2.905 87 T HA 0.186 4.536 4.350 -0.000 0.000 0.283 87 T C 0.955 175.685 174.700 0.050 0.000 1.031 87 T CA -0.599 61.522 62.100 0.034 0.000 1.002 87 T CB 1.919 70.804 68.868 0.029 0.000 1.200 87 T HN 0.590 nan 8.240 nan 0.000 0.560 88 S N 0.474 116.200 115.700 0.042 0.000 2.371 88 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 88 S C 1.584 176.224 174.600 0.067 0.000 1.029 88 S CA 0.879 59.110 58.200 0.052 0.000 0.978 88 S CB -0.198 63.023 63.200 0.035 0.000 0.833 88 S HN 0.608 nan 8.310 nan 0.000 0.466 89 E N 1.091 121.327 120.200 0.059 0.000 2.526 89 E HA -0.136 4.214 4.350 -0.000 0.000 0.206 89 E C 0.265 176.934 176.600 0.115 0.000 1.139 89 E CA 0.411 56.854 56.400 0.071 0.000 0.913 89 E CB -0.178 29.552 29.700 0.051 0.000 0.868 89 E HN 0.386 nan 8.360 nan 0.000 0.564 90 D N 0.001 120.477 120.400 0.128 0.000 2.355 90 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 90 D C 0.116 176.536 176.300 0.200 0.000 1.010 90 D CA 0.245 54.364 54.000 0.199 0.000 0.875 90 D CB 0.276 41.172 40.800 0.160 0.000 0.966 90 D HN -0.119 nan 8.370 nan 0.000 0.512 91 S N 0.754 116.529 115.700 0.125 0.000 2.546 91 S HA 0.431 4.901 4.470 -0.000 0.000 0.290 91 S C 0.328 174.934 174.600 0.011 0.000 1.262 91 S CA 0.180 58.432 58.200 0.087 0.000 1.083 91 S CB 0.634 63.885 63.200 0.085 0.000 0.859 91 S HN 0.371 nan 8.310 nan 0.000 0.495 92 A N 3.274 126.041 122.820 -0.089 0.000 2.429 92 A HA 0.587 4.907 4.320 -0.000 0.000 0.295 92 A C -1.656 175.660 177.584 -0.448 0.000 1.032 92 A CA -0.737 51.138 52.037 -0.271 0.000 0.572 92 A CB 0.473 19.249 19.000 -0.373 0.000 1.487 92 A HN 0.574 nan 8.150 nan 0.000 0.632 93 V N 0.525 120.085 119.914 -0.591 0.000 2.495 93 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 93 V C -1.461 174.065 176.094 -0.946 0.000 1.031 93 V CA -0.244 61.679 62.300 -0.628 0.000 0.871 93 V CB 1.124 32.652 31.823 -0.492 0.000 0.988 93 V HN 0.676 nan 8.190 nan 0.000 0.432 94 Y N 4.086 124.153 120.300 -0.388 0.000 2.341 94 Y HA 0.673 5.223 4.550 -0.000 0.000 0.338 94 Y C -0.282 175.420 175.900 -0.329 0.000 0.965 94 Y CA -0.571 57.365 58.100 -0.273 0.000 1.108 94 Y CB 1.591 40.074 38.460 0.037 0.000 1.180 94 Y HN 0.503 nan 8.280 nan 0.000 0.458 95 F N 2.181 122.257 119.950 0.210 0.000 2.507 95 F HA 0.667 5.194 4.527 -0.000 0.000 0.327 95 F C -0.079 175.538 175.800 -0.305 0.000 1.068 95 F CA -1.091 56.941 58.000 0.052 0.000 0.965 95 F CB 1.429 40.591 39.000 0.270 0.000 1.192 95 F HN 0.492 nan 8.300 nan 0.000 0.476 96 c N 1.095 119.484 118.600 -0.351 0.000 2.441 96 c HA 0.988 5.558 4.570 -0.000 0.000 0.318 96 c C -0.526 173.258 174.090 -0.510 0.000 1.222 96 c CA -0.747 55.026 56.329 -0.926 0.000 1.474 96 c CB 0.239 41.897 42.510 -1.420 0.000 2.125 96 c HN 1.075 nan 8.230 nan 0.000 0.479 97 A N 3.405 125.907 122.820 -0.531 0.000 2.515 97 A HA 0.835 5.154 4.320 -0.000 0.000 0.298 97 A C -0.576 176.953 177.584 -0.092 0.000 1.059 97 A CA -0.661 51.123 52.037 -0.422 0.000 0.698 97 A CB 1.134 19.436 19.000 -1.164 0.000 1.289 97 A HN 1.045 nan 8.150 nan 0.000 0.404 98 R N 1.063 121.553 120.500 -0.018 0.000 2.491 98 R HA 0.421 4.761 4.340 -0.000 0.000 0.283 98 R C 0.152 176.467 176.300 0.026 0.000 1.072 98 R CA 0.494 56.605 56.100 0.017 0.000 1.048 98 R CB 0.464 30.695 30.300 -0.115 0.000 0.983 98 R HN 0.879 nan 8.270 nan 0.000 0.450 99 S N 1.906 117.593 115.700 -0.023 0.000 2.608 99 S HA 0.655 5.125 4.470 -0.000 0.000 0.291 99 S C -0.326 174.148 174.600 -0.210 0.000 1.146 99 S CA -0.854 57.161 58.200 -0.309 0.000 1.043 99 S CB 2.115 65.055 63.200 -0.433 0.000 1.037 99 S HN 0.316 nan 8.310 nan 0.000 0.520 100 V N 0.992 120.623 119.914 -0.472 0.000 3.181 100 V HA 0.360 4.480 4.120 -0.000 0.000 0.308 100 V C -0.452 175.124 176.094 -0.863 0.000 1.214 100 V CA -0.789 61.195 62.300 -0.527 0.000 1.053 100 V CB 1.661 33.292 31.823 -0.319 0.000 1.069 100 V HN 0.984 nan 8.190 nan 0.000 0.441 101 Y N -0.139 119.797 120.300 -0.607 0.000 2.230 101 Y HA 0.177 4.727 4.550 0.000 0.000 0.294 101 Y C 1.038 176.765 175.900 -0.288 0.000 1.120 101 Y CA -0.069 57.700 58.100 -0.551 0.000 1.129 101 Y CB -0.428 37.782 38.460 -0.417 0.000 1.040 101 Y HN 0.536 nan 8.280 nan 0.000 0.519 102 Y N 2.285 122.572 120.300 -0.021 0.000 2.979 102 Y HA -0.053 4.497 4.550 -0.000 0.000 0.386 102 Y C 1.247 177.151 175.900 0.007 0.000 1.145 102 Y CA 0.778 58.897 58.100 0.031 0.000 1.575 102 Y CB -0.107 38.418 38.460 0.108 0.000 1.032 102 Y HN 0.512 nan 8.280 nan 0.000 0.559 103 G N 3.906 112.383 108.800 -0.538 0.000 2.295 103 G HA2 0.023 3.982 3.960 -0.000 0.000 0.287 103 G HA3 0.023 3.982 3.960 -0.000 0.000 0.287 103 G C 0.532 175.327 174.900 -0.176 0.000 1.055 103 G CA 0.566 45.382 45.100 -0.472 0.000 0.922 103 G HN 2.305 nan 8.290 nan 0.000 0.503 104 G N -1.679 107.026 108.800 -0.159 0.000 2.330 104 G HA2 0.375 4.334 3.960 -0.000 0.000 0.239 104 G HA3 0.375 4.334 3.960 -0.000 0.000 0.239 104 G C 0.249 175.114 174.900 -0.059 0.000 0.818 104 G CA 1.547 46.584 45.100 -0.105 0.000 1.189 104 G HN 2.568 nan 8.290 nan 0.000 0.337 105 S N 0.479 116.122 115.700 -0.096 0.000 3.087 105 S HA 0.125 4.595 4.470 -0.000 0.000 0.248 105 S C -0.081 174.468 174.600 -0.085 0.000 0.514 105 S CA -0.227 57.977 58.200 0.006 0.000 0.611 105 S CB -0.518 62.700 63.200 0.030 0.000 0.778 105 S HN 1.210 nan 8.310 nan 0.000 0.673 106 Y N 4.127 124.225 120.300 -0.337 0.000 2.296 106 Y HA 0.586 5.136 4.550 -0.000 0.000 0.343 106 Y C 0.643 176.257 175.900 -0.477 0.000 1.292 106 Y CA -0.127 57.645 58.100 -0.547 0.000 1.490 106 Y CB 0.388 38.432 38.460 -0.694 0.000 1.359 106 Y HN 0.753 nan 8.280 nan 0.000 0.599 107 Y N -2.221 117.891 120.300 -0.313 0.000 2.638 107 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 107 Y C -2.100 173.456 175.900 -0.573 0.000 1.155 107 Y CA -3.229 54.654 58.100 -0.361 0.000 1.046 107 Y CB 0.314 38.720 38.460 -0.090 0.000 1.303 107 Y HN 0.356 nan 8.280 nan 0.000 0.460 108 F N 2.440 122.579 119.950 0.314 0.000 2.334 108 F HA 0.306 4.833 4.527 0.000 0.000 0.367 108 F C 0.630 176.558 175.800 0.215 0.000 1.115 108 F CA -0.747 57.328 58.000 0.126 0.000 1.116 108 F CB 1.058 39.954 39.000 -0.173 0.000 1.230 108 F HN 0.658 nan 8.300 nan 0.000 0.484 109 D N 1.212 121.757 120.400 0.242 0.000 2.354 109 D HA -0.041 4.599 4.640 -0.000 0.000 0.209 109 D C -0.381 175.699 176.300 -0.367 0.000 1.015 109 D CA 0.514 54.481 54.000 -0.055 0.000 0.867 109 D CB -0.105 40.659 40.800 -0.060 0.000 0.933 109 D HN 0.399 nan 8.370 nan 0.000 0.520 110 Y N -0.897 119.505 120.300 0.170 0.000 2.361 110 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 110 Y C -0.939 175.066 175.900 0.175 0.000 1.044 110 Y CA -1.345 56.852 58.100 0.163 0.000 1.085 110 Y CB 1.231 39.677 38.460 -0.023 0.000 1.194 110 Y HN -0.242 nan 8.280 nan 0.000 0.438 111 W N 1.154 122.500 121.300 0.077 0.000 2.703 111 W HA 0.777 5.437 4.660 -0.000 0.000 0.359 111 W C 0.492 177.018 176.519 0.012 0.000 1.168 111 W CA -1.050 56.290 57.345 -0.008 0.000 1.177 111 W CB 0.732 30.099 29.460 -0.155 0.000 1.434 111 W HN 0.613 nan 8.180 nan 0.000 0.618 112 G N -0.161 108.812 108.800 0.288 0.000 2.583 112 G HA2 0.392 4.352 3.960 -0.000 0.000 0.280 112 G HA3 0.392 4.352 3.960 -0.000 0.000 0.280 112 G C -0.266 174.790 174.900 0.260 0.000 1.376 112 G CA -0.504 44.724 45.100 0.213 0.000 1.043 112 G HN 0.433 nan 8.290 nan 0.000 0.538 113 Q N -0.748 119.189 119.800 0.228 0.000 2.360 113 Q HA 0.414 4.754 4.340 -0.000 0.000 0.202 113 Q C 1.012 177.238 176.000 0.376 0.000 0.915 113 Q CA 0.307 56.248 55.803 0.231 0.000 0.943 113 Q CB 0.204 29.026 28.738 0.140 0.000 1.064 113 Q HN 1.282 nan 8.270 nan 0.000 0.511 114 G N 0.054 109.115 108.800 0.435 0.000 2.728 114 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 114 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 114 G C -0.571 174.374 174.900 0.074 0.000 1.337 114 G CA -0.363 44.874 45.100 0.229 0.000 0.861 114 G HN 0.107 nan 8.290 nan 0.000 0.597 115 T N 1.615 116.183 114.554 0.024 0.000 2.855 115 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 115 T C 0.289 175.000 174.700 0.019 0.000 1.007 115 T CA -0.162 61.986 62.100 0.080 0.000 1.009 115 T CB 1.796 70.772 68.868 0.179 0.000 0.983 115 T HN 0.720 nan 8.240 nan 0.000 0.455 116 T N 3.659 118.226 114.554 0.022 0.000 2.753 116 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 116 T C -0.633 174.098 174.700 0.051 0.000 0.981 116 T CA -0.481 61.612 62.100 -0.011 0.000 0.956 116 T CB 0.210 69.068 68.868 -0.016 0.000 0.936 116 T HN 0.257 nan 8.240 nan 0.000 0.463 117 L N 5.254 126.519 121.223 0.071 0.000 2.282 117 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 117 L C -0.253 176.682 176.870 0.109 0.000 1.033 117 L CA 0.009 54.936 54.840 0.145 0.000 0.807 117 L CB 1.042 43.289 42.059 0.313 0.000 1.209 117 L HN 0.549 nan 8.230 nan 0.000 0.423 118 T N 4.371 118.996 114.554 0.118 0.000 2.815 118 T HA 0.493 4.842 4.350 -0.000 0.000 0.289 118 T C -0.521 174.272 174.700 0.155 0.000 1.000 118 T CA -0.497 61.686 62.100 0.137 0.000 0.958 118 T CB 1.353 70.312 68.868 0.151 0.000 0.944 118 T HN 0.283 nan 8.240 nan 0.000 0.442 119 V N 3.284 123.282 119.914 0.141 0.000 2.304 119 V HA 0.667 4.787 4.120 -0.000 0.000 0.269 119 V C 0.257 176.418 176.094 0.112 0.000 1.036 119 V CA -0.164 62.206 62.300 0.118 0.000 0.840 119 V CB 0.624 32.502 31.823 0.092 0.000 1.036 119 V HN 0.986 nan 8.190 nan 0.000 0.466 120 S N 3.287 119.062 115.700 0.125 0.000 2.794 120 S HA 0.666 5.136 4.470 -0.000 0.000 0.299 120 S C 0.305 174.900 174.600 -0.009 0.000 1.179 120 S CA -0.103 58.132 58.200 0.058 0.000 0.838 120 S CB 2.437 65.716 63.200 0.131 0.000 1.206 120 S HN 0.479 nan 8.310 nan 0.000 0.523 121 S N 0.231 115.848 115.700 -0.138 0.000 2.911 121 S HA 0.483 4.953 4.470 -0.000 0.000 0.261 121 S C 0.261 174.716 174.600 -0.243 0.000 1.021 121 S CA 0.094 58.215 58.200 -0.131 0.000 1.222 121 S CB 0.601 63.748 63.200 -0.087 0.000 1.171 121 S HN 0.923 nan 8.310 nan 0.000 0.669 122 A N 1.977 124.478 122.820 -0.533 0.000 2.292 122 A HA 0.752 5.071 4.320 -0.000 0.000 0.265 122 A C 0.397 177.704 177.584 -0.461 0.000 1.133 122 A CA 0.042 51.678 52.037 -0.668 0.000 0.807 122 A CB 0.118 18.352 19.000 -1.277 0.000 1.102 122 A HN 0.474 nan 8.150 nan 0.000 0.502 123 K N -1.079 119.202 120.400 -0.200 0.000 2.443 123 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 123 K C 0.200 176.977 176.600 0.296 0.000 0.972 123 K CA -0.036 56.307 56.287 0.094 0.000 0.833 123 K CB 0.019 32.550 32.500 0.052 0.000 1.317 123 K HN 2.186 nan 8.250 nan 0.000 0.441 124 T N 2.003 116.754 114.554 0.328 0.000 2.596 124 T HA 0.394 4.744 4.350 -0.000 0.000 0.252 124 T C 0.339 175.205 174.700 0.277 0.000 1.033 124 T CA 1.436 63.736 62.100 0.334 0.000 1.215 124 T CB -1.013 67.981 68.868 0.209 0.000 1.011 124 T HN 0.634 nan 8.240 nan 0.000 0.498 125 T N 7.170 121.920 114.554 0.327 0.000 3.011 125 T HA 0.539 4.889 4.350 -0.000 0.000 0.303 125 T C -2.759 171.979 174.700 0.065 0.000 0.997 125 T CA -0.808 61.402 62.100 0.182 0.000 1.007 125 T CB 1.982 70.940 68.868 0.150 0.000 1.017 125 T HN 0.339 nan 8.240 nan 0.000 0.443 126 P HA 0.273 nan 4.420 nan 0.000 0.270 126 P C -2.415 174.838 177.300 -0.078 0.000 1.223 126 P CA -1.137 61.923 63.100 -0.067 0.000 0.785 126 P CB 0.099 31.808 31.700 0.014 0.000 0.923 127 P HA 0.246 nan 4.420 nan 0.000 0.286 127 P C -1.066 176.180 177.300 -0.091 0.000 1.292 127 P CA -0.530 62.559 63.100 -0.018 0.000 0.842 127 P CB 1.131 32.829 31.700 -0.003 0.000 1.207 128 S N -0.133 115.475 115.700 -0.153 0.000 2.566 128 S HA 0.316 4.786 4.470 -0.000 0.000 0.324 128 S C -0.111 174.105 174.600 -0.641 0.000 1.081 128 S CA -0.581 57.388 58.200 -0.386 0.000 1.105 128 S CB 0.492 63.450 63.200 -0.402 0.000 0.981 128 S HN 0.155 nan 8.310 nan 0.000 0.464 129 V N 4.880 124.512 119.914 -0.469 0.000 2.488 129 V HA 0.265 4.385 4.120 -0.000 0.000 0.277 129 V C -0.864 174.986 176.094 -0.407 0.000 1.046 129 V CA -0.085 62.012 62.300 -0.339 0.000 0.986 129 V CB -0.230 31.489 31.823 -0.173 0.000 0.989 129 V HN 0.791 nan 8.190 nan 0.000 0.475 130 Y N 6.377 126.709 120.300 0.053 0.000 2.328 130 Y HA 0.426 4.976 4.550 -0.000 0.000 0.336 130 Y C -2.088 173.861 175.900 0.082 0.000 0.960 130 Y CA -2.769 55.366 58.100 0.059 0.000 1.134 130 Y CB 2.367 40.861 38.460 0.056 0.000 1.166 130 Y HN 0.461 nan 8.280 nan 0.000 0.464 131 P HA 0.148 nan 4.420 nan 0.000 0.276 131 P C -0.962 176.445 177.300 0.178 0.000 1.230 131 P CA -0.027 63.192 63.100 0.198 0.000 0.776 131 P CB 1.425 33.220 31.700 0.159 0.000 0.888 132 L N 2.684 124.015 121.223 0.180 0.000 2.295 132 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 132 L C 0.357 177.283 176.870 0.093 0.000 1.018 132 L CA -0.659 54.258 54.840 0.129 0.000 0.841 132 L CB 1.395 43.536 42.059 0.138 0.000 1.218 132 L HN 0.385 nan 8.230 nan 0.000 0.424 133 A N 4.461 127.321 122.820 0.067 0.000 2.374 133 A HA 0.938 5.258 4.320 -0.000 0.000 0.317 133 A C -2.517 175.084 177.584 0.028 0.000 1.094 133 A CA -1.352 50.711 52.037 0.044 0.000 0.765 133 A CB 1.028 20.056 19.000 0.046 0.000 1.268 133 A HN 0.483 nan 8.150 nan 0.000 0.438 134 P HA 0.402 nan 4.420 nan 0.000 0.272 134 P C 0.550 177.856 177.300 0.011 0.000 1.223 134 P CA 0.118 63.224 63.100 0.010 0.000 0.784 134 P CB 0.708 32.411 31.700 0.004 0.000 0.923 135 G N 0.227 109.031 108.800 0.007 0.000 2.588 135 G HA2 0.404 4.364 3.960 -0.000 0.000 0.281 135 G HA3 0.404 4.364 3.960 -0.000 0.000 0.281 135 G C -0.145 174.758 174.900 0.005 0.000 1.236 135 G CA -0.279 44.825 45.100 0.007 0.000 0.969 135 G HN 0.544 nan 8.290 nan 0.000 0.504 142 S N 0.704 116.400 115.700 -0.006 0.000 2.370 142 S HA 0.001 4.471 4.470 -0.000 0.000 0.226 142 S C 0.892 175.485 174.600 -0.011 0.000 1.033 142 S CA 0.754 58.950 58.200 -0.008 0.000 1.011 142 S CB -0.030 63.166 63.200 -0.006 0.000 0.852 142 S HN 0.283 nan 8.310 nan 0.000 0.457 143 M N 1.398 120.991 119.600 -0.012 0.000 2.528 143 M HA 0.612 5.092 4.480 -0.000 0.000 0.321 143 M C -0.984 175.304 176.300 -0.020 0.000 1.153 143 M CA -0.725 54.565 55.300 -0.017 0.000 0.951 143 M CB 1.672 34.263 32.600 -0.014 0.000 1.705 143 M HN 0.116 nan 8.290 nan 0.000 0.451 144 V N 2.469 122.364 119.914 -0.031 0.000 2.531 144 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 144 V C -0.731 175.330 176.094 -0.055 0.000 1.034 144 V CA -0.113 62.166 62.300 -0.036 0.000 0.865 144 V CB 2.159 33.961 31.823 -0.035 0.000 0.995 144 V HN 0.935 nan 8.190 nan 0.000 0.424 145 T N 8.453 122.980 114.554 -0.046 0.000 2.767 145 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 145 T C -0.279 174.380 174.700 -0.070 0.000 0.973 145 T CA -0.160 61.904 62.100 -0.061 0.000 0.996 145 T CB 0.775 69.632 68.868 -0.019 0.000 0.927 145 T HN 0.558 nan 8.240 nan 0.000 0.456 146 L N 1.706 122.845 121.223 -0.140 0.000 2.271 146 L HA 0.981 5.321 4.340 -0.000 0.000 0.265 146 L C 0.723 177.527 176.870 -0.110 0.000 1.013 146 L CA -1.124 53.643 54.840 -0.122 0.000 0.820 146 L CB 1.760 43.709 42.059 -0.184 0.000 1.352 146 L HN 0.767 nan 8.230 nan 0.000 0.443 147 G N -1.271 107.554 108.800 0.043 0.000 2.749 147 G HA2 0.553 4.513 3.960 -0.000 0.000 0.300 147 G HA3 0.553 4.513 3.960 -0.000 0.000 0.300 147 G C -2.207 172.971 174.900 0.463 0.000 1.352 147 G CA -0.404 44.840 45.100 0.241 0.000 0.789 147 G HN 0.682 nan 8.290 nan 0.000 0.509 148 c N -0.249 118.622 118.600 0.451 0.000 2.989 148 c HA 0.604 5.174 4.570 -0.000 0.000 0.397 148 c C -1.570 172.663 174.090 0.239 0.000 1.022 148 c CA -0.703 55.826 56.329 0.333 0.000 1.232 148 c CB 0.249 42.922 42.510 0.271 0.000 1.638 148 c HN 0.921 nan 8.230 nan 0.000 0.534 149 L N 6.785 128.137 121.223 0.214 0.000 2.272 149 L HA 0.766 5.106 4.340 -0.000 0.000 0.289 149 L C -0.545 176.415 176.870 0.150 0.000 1.032 149 L CA 0.067 55.035 54.840 0.214 0.000 0.810 149 L CB 1.633 43.856 42.059 0.274 0.000 1.205 149 L HN 0.543 nan 8.230 nan 0.000 0.422 150 V N 5.868 125.869 119.914 0.146 0.000 2.277 150 V HA 0.435 4.555 4.120 -0.000 0.000 0.269 150 V C 0.102 176.331 176.094 0.225 0.000 1.036 150 V CA -0.630 61.743 62.300 0.122 0.000 0.821 150 V CB 0.499 32.391 31.823 0.115 0.000 1.052 150 V HN 0.755 nan 8.190 nan 0.000 0.462 151 K N 2.722 123.223 120.400 0.168 0.000 2.281 151 K HA 0.657 4.977 4.320 -0.000 0.000 0.242 151 K C 0.918 177.599 176.600 0.135 0.000 0.971 151 K CA 0.076 56.469 56.287 0.177 0.000 0.834 151 K CB 1.770 34.412 32.500 0.236 0.000 1.181 151 K HN 0.792 nan 8.250 nan 0.000 0.435 152 G N 2.266 111.106 108.800 0.065 0.000 2.249 152 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 152 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 152 G C -0.468 174.467 174.900 0.059 0.000 1.036 152 G CA 1.225 46.344 45.100 0.033 0.000 0.824 152 G HN 0.673 nan 8.290 nan 0.000 0.504 153 Y N -2.270 118.054 120.300 0.040 0.000 2.618 153 Y HA 0.885 5.435 4.550 -0.000 0.000 0.326 153 Y C -0.214 175.818 175.900 0.219 0.000 1.168 153 Y CA -2.272 55.807 58.100 -0.036 0.000 1.269 153 Y CB 1.359 39.648 38.460 -0.284 0.000 1.388 153 Y HN 0.614 nan 8.280 nan 0.000 0.528 154 F N 1.273 121.419 119.950 0.326 0.000 2.728 154 F HA 0.450 4.977 4.527 -0.000 0.000 0.315 154 F C -3.252 172.851 175.800 0.505 0.000 1.096 154 F CA -1.459 56.801 58.000 0.433 0.000 0.997 154 F CB 1.723 40.842 39.000 0.199 0.000 1.252 154 F HN 0.486 nan 8.300 nan 0.000 0.458 155 P HA 0.299 nan 4.420 nan 0.000 0.292 155 P C -1.083 176.191 177.300 -0.043 0.000 1.304 155 P CA -0.320 62.284 63.100 -0.827 0.000 0.848 155 P CB 1.526 32.490 31.700 -1.227 0.000 1.260 156 E N 0.451 120.521 120.200 -0.217 0.000 2.422 156 E HA 0.129 4.479 4.350 -0.000 0.000 0.260 156 E C -1.666 174.851 176.600 -0.139 0.000 1.108 156 E CA -0.617 55.711 56.400 -0.120 0.000 0.943 156 E CB -0.430 29.086 29.700 -0.306 0.000 0.961 156 E HN 0.449 nan 8.360 nan 0.000 0.443 157 P HA 0.407 nan 4.420 nan 0.000 0.292 157 P C -0.921 176.275 177.300 -0.173 0.000 1.304 157 P CA -0.618 62.405 63.100 -0.127 0.000 0.848 157 P CB 1.351 32.979 31.700 -0.121 0.000 1.260 158 V N -0.197 119.597 119.914 -0.200 0.000 2.733 158 V HA 0.340 4.460 4.120 -0.000 0.000 0.306 158 V C -0.458 175.530 176.094 -0.177 0.000 1.084 158 V CA -0.377 61.768 62.300 -0.258 0.000 0.905 158 V CB 2.268 33.772 31.823 -0.532 0.000 1.010 158 V HN 0.651 nan 8.190 nan 0.000 0.424 159 T N 3.526 117.986 114.554 -0.156 0.000 2.771 159 T HA 0.709 5.059 4.350 -0.000 0.000 0.281 159 T C -0.409 174.201 174.700 -0.151 0.000 0.982 159 T CA -0.554 61.468 62.100 -0.131 0.000 0.978 159 T CB 1.614 70.414 68.868 -0.113 0.000 0.930 159 T HN 0.317 nan 8.240 nan 0.000 0.447 160 V N 3.669 123.492 119.914 -0.153 0.000 2.630 160 V HA 0.851 4.971 4.120 -0.000 0.000 0.305 160 V C 0.340 176.284 176.094 -0.251 0.000 1.046 160 V CA -0.658 61.505 62.300 -0.227 0.000 0.934 160 V CB 1.919 33.614 31.823 -0.214 0.000 1.003 160 V HN 1.214 nan 8.190 nan 0.000 0.451 161 T N -0.394 113.927 114.554 -0.388 0.000 2.853 161 T HA 0.588 4.938 4.350 -0.000 0.000 0.311 161 T C -1.647 172.733 174.700 -0.534 0.000 1.307 161 T CA -0.734 61.177 62.100 -0.314 0.000 1.019 161 T CB 1.402 70.179 68.868 -0.153 0.000 1.264 161 T HN 0.483 nan 8.240 nan 0.000 0.497 162 W N 0.977 122.270 121.300 -0.012 0.000 2.471 162 W HA 0.583 5.243 4.660 -0.000 0.000 0.318 162 W C 0.323 176.838 176.519 -0.007 0.000 1.034 162 W CA -0.273 57.069 57.345 -0.005 0.000 1.224 162 W CB 0.805 30.263 29.460 -0.003 0.000 1.335 162 W HN 1.010 nan 8.180 nan 0.000 0.452 163 N N 2.740 121.565 118.700 0.208 0.000 2.738 163 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 163 N C 0.174 175.722 175.510 0.064 0.000 1.047 163 N CA 0.818 53.943 53.050 0.124 0.000 0.707 163 N CB -0.876 37.691 38.487 0.135 0.000 0.937 163 N HN 0.508 nan 8.380 nan 0.000 0.545 164 S N -1.897 113.815 115.700 0.020 0.000 3.533 164 S HA -0.222 4.248 4.470 -0.000 0.000 0.347 164 S C 1.480 176.085 174.600 0.008 0.000 1.101 164 S CA 1.724 59.922 58.200 -0.004 0.000 1.009 164 S CB -1.515 61.684 63.200 -0.002 0.000 0.916 164 S HN 1.297 nan 8.310 nan 0.000 0.496 165 G N -0.785 108.034 108.800 0.031 0.000 2.217 165 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.246 165 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.246 165 G C 0.834 175.764 174.900 0.049 0.000 0.990 165 G CA 0.639 45.762 45.100 0.038 0.000 0.627 165 G HN 0.903 nan 8.290 nan 0.000 0.522 166 S N -0.225 115.507 115.700 0.053 0.000 2.440 166 S HA 0.106 4.576 4.470 -0.000 0.000 0.238 166 S C 1.050 175.680 174.600 0.051 0.000 1.010 166 S CA 0.781 59.007 58.200 0.043 0.000 0.972 166 S CB -0.048 63.176 63.200 0.040 0.000 0.774 166 S HN 0.512 nan 8.310 nan 0.000 0.501 167 L N 1.260 122.536 121.223 0.087 0.000 2.297 167 L HA 0.347 4.687 4.340 -0.000 0.000 0.277 167 L C 0.678 177.602 176.870 0.091 0.000 1.040 167 L CA -0.316 54.572 54.840 0.079 0.000 0.867 167 L CB 1.371 43.493 42.059 0.104 0.000 1.244 167 L HN 0.052 nan 8.230 nan 0.000 0.433 168 S N 0.475 116.198 115.700 0.038 0.000 2.433 168 S HA 0.043 4.513 4.470 -0.000 0.000 0.216 168 S C 0.982 175.572 174.600 -0.016 0.000 1.031 168 S CA 0.032 58.246 58.200 0.023 0.000 0.931 168 S CB 0.414 63.617 63.200 0.005 0.000 0.875 168 S HN 0.579 nan 8.310 nan 0.000 0.553 169 S N -0.037 115.642 115.700 -0.034 0.000 2.580 169 S HA 0.388 4.858 4.470 -0.000 0.000 0.266 169 S C 1.066 175.610 174.600 -0.093 0.000 1.354 169 S CA 0.703 58.865 58.200 -0.064 0.000 1.008 169 S CB 0.174 63.346 63.200 -0.047 0.000 0.898 169 S HN 0.960 nan 8.310 nan 0.000 0.555 170 G N 0.811 109.531 108.800 -0.133 0.000 2.225 170 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.267 170 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.267 170 G C -0.094 174.684 174.900 -0.203 0.000 1.024 170 G CA 0.380 45.391 45.100 -0.149 0.000 0.784 170 G HN 0.783 nan 8.290 nan 0.000 0.507 171 V N 0.826 120.574 119.914 -0.276 0.000 2.815 171 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 171 V C -0.117 175.737 176.094 -0.401 0.000 1.064 171 V CA -0.981 61.209 62.300 -0.183 0.000 0.952 171 V CB 2.029 33.876 31.823 0.041 0.000 1.020 171 V HN 0.394 nan 8.190 nan 0.000 0.439 172 H N 1.336 120.404 119.070 -0.004 0.000 3.096 172 H HA 0.376 4.931 4.556 -0.000 0.000 0.335 172 H C -1.058 174.139 175.328 -0.219 0.000 0.990 172 H CA -0.388 55.541 56.048 -0.197 0.000 1.393 172 H CB 2.176 31.766 29.762 -0.288 0.000 1.742 172 H HN 0.537 nan 8.280 nan 0.000 0.501 173 T N 4.944 119.404 114.554 -0.156 0.000 2.809 173 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 173 T C 0.178 174.769 174.700 -0.182 0.000 1.015 173 T CA -0.538 61.529 62.100 -0.055 0.000 0.954 173 T CB 0.034 68.912 68.868 0.017 0.000 0.950 173 T HN 0.172 nan 8.240 nan 0.000 0.450 174 F N 3.515 123.541 119.950 0.127 0.000 2.410 174 F HA 0.386 4.912 4.527 -0.000 0.000 0.334 174 F C -1.618 174.235 175.800 0.088 0.000 1.134 174 F CA -2.293 55.767 58.000 0.100 0.000 1.227 174 F CB -0.113 38.942 39.000 0.092 0.000 1.194 174 F HN 0.322 nan 8.300 nan 0.000 0.571 175 P HA 0.164 nan 4.420 nan 0.000 0.269 175 P C -0.799 176.612 177.300 0.186 0.000 1.209 175 P CA -0.230 62.966 63.100 0.160 0.000 0.776 175 P CB 0.508 32.288 31.700 0.133 0.000 0.876 176 A N 2.259 125.171 122.820 0.152 0.000 2.296 176 A HA 0.550 4.870 4.320 -0.000 0.000 0.264 176 A C -0.030 177.675 177.584 0.202 0.000 1.097 176 A CA -0.147 52.001 52.037 0.186 0.000 0.811 176 A CB 0.115 19.206 19.000 0.152 0.000 1.072 176 A HN 0.471 nan 8.150 nan 0.000 0.495 177 V N -1.461 118.585 119.914 0.220 0.000 2.925 177 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 177 V C -0.538 175.634 176.094 0.130 0.000 1.104 177 V CA -0.871 61.530 62.300 0.168 0.000 0.954 177 V CB 1.454 33.331 31.823 0.090 0.000 1.022 177 V HN 0.738 nan 8.190 nan 0.000 0.427 178 L N 3.413 124.651 121.223 0.026 0.000 2.325 178 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 178 L C 1.402 178.201 176.870 -0.117 0.000 1.089 178 L CA 0.837 55.565 54.840 -0.187 0.000 0.836 178 L CB 0.913 42.849 42.059 -0.205 0.000 1.184 178 L HN 1.111 nan 8.230 nan 0.000 0.444 179 Q N 2.126 121.849 119.800 -0.129 0.000 1.596 179 Q HA 0.097 4.437 4.340 -0.000 0.000 0.516 179 Q C 0.808 176.752 176.000 -0.093 0.000 0.916 179 Q CA 0.910 56.666 55.803 -0.079 0.000 0.888 179 Q CB -0.378 28.325 28.738 -0.058 0.000 1.242 179 Q HN 0.634 nan 8.270 nan 0.000 0.383 180 S N 0.567 116.210 115.700 -0.094 0.000 3.315 180 S HA 0.469 4.939 4.470 -0.000 0.000 0.195 180 S C 0.265 174.788 174.600 -0.128 0.000 1.394 180 S CA 0.774 58.919 58.200 -0.091 0.000 0.983 180 S CB -0.510 62.652 63.200 -0.064 0.000 1.370 180 S HN 1.159 nan 8.310 nan 0.000 0.491 181 D N 0.498 120.800 120.400 -0.164 0.000 3.077 181 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 181 D C 0.055 176.181 176.300 -0.291 0.000 1.125 181 D CA 1.539 55.409 54.000 -0.215 0.000 0.970 181 D CB -2.017 38.670 40.800 -0.187 0.000 1.110 181 D HN 0.523 nan 8.370 nan 0.000 0.419 182 L N -2.731 118.323 121.223 -0.282 0.000 2.251 182 L HA 0.848 5.188 4.340 -0.000 0.000 0.244 182 L C -0.368 176.235 176.870 -0.444 0.000 1.095 182 L CA -1.334 53.343 54.840 -0.271 0.000 0.910 182 L CB 1.868 43.845 42.059 -0.138 0.000 1.516 182 L HN 0.251 nan 8.230 nan 0.000 0.429 183 Y N -0.951 119.171 120.300 -0.296 0.000 2.487 183 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 183 Y C -0.253 175.286 175.900 -0.600 0.000 1.076 183 Y CA -0.499 57.273 58.100 -0.548 0.000 1.115 183 Y CB 2.407 40.291 38.460 -0.960 0.000 1.235 183 Y HN 0.314 nan 8.280 nan 0.000 0.468 184 T N 4.040 118.544 114.554 -0.083 0.000 2.993 184 T HA 0.616 4.965 4.350 -0.000 0.000 0.312 184 T C -1.579 173.230 174.700 0.183 0.000 1.115 184 T CA -0.713 61.427 62.100 0.067 0.000 1.027 184 T CB 1.300 70.207 68.868 0.065 0.000 1.116 184 T HN 0.489 nan 8.240 nan 0.000 0.464 185 L N -0.030 121.354 121.223 0.268 0.000 2.403 185 L HA 1.037 5.377 4.340 -0.000 0.000 0.253 185 L C -0.485 176.528 176.870 0.239 0.000 1.045 185 L CA -0.917 54.078 54.840 0.259 0.000 0.845 185 L CB 1.548 43.784 42.059 0.295 0.000 1.447 185 L HN 0.661 nan 8.230 nan 0.000 0.411 186 S N -0.641 115.227 115.700 0.281 0.000 2.671 186 S HA 0.930 5.399 4.470 -0.000 0.000 0.299 186 S C -0.567 174.297 174.600 0.440 0.000 1.116 186 S CA -0.660 57.720 58.200 0.300 0.000 0.912 186 S CB 1.512 64.831 63.200 0.198 0.000 1.130 186 S HN 1.004 nan 8.310 nan 0.000 0.501 187 S N 0.450 116.417 115.700 0.445 0.000 2.562 187 S HA 0.700 5.170 4.470 -0.000 0.000 0.274 187 S C -0.905 174.051 174.600 0.594 0.000 1.160 187 S CA -0.458 58.048 58.200 0.510 0.000 0.933 187 S CB 1.256 64.692 63.200 0.393 0.000 1.100 187 S HN 1.235 nan 8.310 nan 0.000 0.468 188 S N 2.532 118.527 115.700 0.492 0.000 2.689 188 S HA 0.924 5.394 4.470 -0.000 0.000 0.306 188 S C -0.854 173.725 174.600 -0.035 0.000 1.104 188 S CA -0.685 57.661 58.200 0.243 0.000 0.973 188 S CB 1.712 65.073 63.200 0.267 0.000 1.121 188 S HN 1.411 nan 8.310 nan 0.000 0.523 189 V N 1.038 120.745 119.914 -0.345 0.000 2.852 189 V HA 0.621 4.741 4.120 -0.000 0.000 0.300 189 V C -1.417 174.491 176.094 -0.310 0.000 1.205 189 V CA -0.191 61.803 62.300 -0.510 0.000 0.940 189 V CB 2.005 33.081 31.823 -1.244 0.000 1.047 189 V HN 1.126 nan 8.190 nan 0.000 0.429 190 T N 6.544 120.990 114.554 -0.179 0.000 2.788 190 T HA 0.638 4.988 4.350 -0.000 0.000 0.296 190 T C -0.338 174.298 174.700 -0.107 0.000 1.009 190 T CA -0.195 61.840 62.100 -0.109 0.000 0.949 190 T CB 1.014 69.860 68.868 -0.036 0.000 0.946 190 T HN 1.228 nan 8.240 nan 0.000 0.453 191 V N 1.873 121.723 119.914 -0.107 0.000 2.960 191 V HA 0.810 4.930 4.120 -0.000 0.000 0.315 191 V C -3.036 173.026 176.094 -0.053 0.000 1.087 191 V CA -3.407 58.845 62.300 -0.080 0.000 0.982 191 V CB 1.732 33.501 31.823 -0.091 0.000 1.039 191 V HN 0.397 nan 8.190 nan 0.000 0.437 192 P HA 0.236 nan 4.420 nan 0.000 0.270 192 P C 0.738 178.024 177.300 -0.024 0.000 1.223 192 P CA 0.147 63.232 63.100 -0.026 0.000 0.785 192 P CB 0.582 32.270 31.700 -0.020 0.000 0.923 193 S N -0.305 115.384 115.700 -0.018 0.000 2.447 193 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 193 S C 1.661 176.254 174.600 -0.011 0.000 1.006 193 S CA 1.407 59.598 58.200 -0.015 0.000 0.957 193 S CB -0.827 62.367 63.200 -0.011 0.000 0.773 193 S HN 0.496 nan 8.310 nan 0.000 0.507 194 S N 2.651 118.344 115.700 -0.010 0.000 2.383 194 S HA 0.013 4.483 4.470 -0.000 0.000 0.227 194 S C -0.805 173.791 174.600 -0.007 0.000 1.026 194 S CA 0.733 58.929 58.200 -0.007 0.000 0.981 194 S CB -1.612 61.584 63.200 -0.006 0.000 0.818 194 S HN 0.410 nan 8.310 nan 0.000 0.472 195 P HA 0.015 nan 4.420 nan 0.000 0.215 195 P C 0.752 178.048 177.300 -0.007 0.000 1.157 195 P CA 1.047 64.142 63.100 -0.009 0.000 0.859 195 P CB 0.206 31.896 31.700 -0.017 0.000 0.786 196 R N -0.721 119.772 120.500 -0.012 0.000 2.686 196 R HA 0.266 4.605 4.340 -0.000 0.000 0.286 196 R C -2.167 174.129 176.300 -0.006 0.000 0.969 196 R CA -2.067 54.028 56.100 -0.008 0.000 0.898 196 R CB 1.483 31.774 30.300 -0.016 0.000 1.183 196 R HN -0.058 nan 8.270 nan 0.000 0.456 197 P HA -0.008 nan 4.420 nan 0.000 0.255 197 P C 0.947 178.252 177.300 0.009 0.000 1.301 197 P CA 0.297 63.401 63.100 0.008 0.000 0.817 197 P CB 0.469 32.176 31.700 0.011 0.000 1.259 198 S N 0.621 116.325 115.700 0.005 0.000 2.392 198 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 198 S C 0.951 175.557 174.600 0.010 0.000 1.041 198 S CA 1.264 59.468 58.200 0.006 0.000 1.100 198 S CB -0.405 62.797 63.200 0.003 0.000 1.029 198 S HN 0.269 nan 8.310 nan 0.000 0.424 199 E N -0.220 119.987 120.200 0.011 0.000 2.504 199 E HA 0.419 4.769 4.350 -0.000 0.000 0.253 199 E C -0.582 176.032 176.600 0.023 0.000 1.151 199 E CA -0.551 55.859 56.400 0.016 0.000 0.972 199 E CB 0.791 30.500 29.700 0.014 0.000 1.247 199 E HN 0.185 nan 8.360 nan 0.000 0.519 200 T N 0.723 115.295 114.554 0.031 0.000 2.845 200 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 200 T C -0.808 173.930 174.700 0.064 0.000 0.980 200 T CA -0.521 61.606 62.100 0.046 0.000 1.071 200 T CB 0.757 69.653 68.868 0.045 0.000 0.941 200 T HN 0.067 nan 8.240 nan 0.000 0.487 201 V N 3.869 123.836 119.914 0.088 0.000 2.443 201 V HA 0.519 4.639 4.120 -0.000 0.000 0.293 201 V C -0.113 176.122 176.094 0.235 0.000 1.021 201 V CA -0.682 61.702 62.300 0.140 0.000 0.848 201 V CB 1.885 33.750 31.823 0.070 0.000 0.998 201 V HN 0.985 nan 8.190 nan 0.000 0.424 202 T N 3.582 118.313 114.554 0.295 0.000 2.886 202 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 202 T C -0.228 174.560 174.700 0.147 0.000 1.012 202 T CA -0.465 61.770 62.100 0.225 0.000 0.982 202 T CB 1.305 70.230 68.868 0.095 0.000 1.018 202 T HN 0.870 nan 8.240 nan 0.000 0.451 203 c N 2.724 121.256 118.600 -0.114 0.000 2.388 203 c HA 0.703 5.273 4.570 -0.000 0.000 0.362 203 c C 0.095 173.957 174.090 -0.380 0.000 1.266 203 c CA -1.353 54.565 56.329 -0.686 0.000 2.028 203 c CB -1.025 40.860 42.510 -1.042 0.000 2.440 203 c HN 0.858 nan 8.230 nan 0.000 0.547 204 N N 1.465 119.928 118.700 -0.394 0.000 2.546 204 N HA 0.507 5.247 4.740 -0.000 0.000 0.238 204 N C -0.957 174.406 175.510 -0.244 0.000 0.984 204 N CA -0.362 52.546 53.050 -0.237 0.000 0.935 204 N CB 1.390 39.777 38.487 -0.167 0.000 1.122 204 N HN 0.611 nan 8.380 nan 0.000 0.510 205 V N 1.219 121.011 119.914 -0.203 0.000 2.370 205 V HA 0.766 4.886 4.120 -0.000 0.000 0.279 205 V C 0.015 176.028 176.094 -0.136 0.000 1.029 205 V CA -0.784 61.406 62.300 -0.183 0.000 0.870 205 V CB 1.040 32.756 31.823 -0.177 0.000 0.984 205 V HN 0.733 nan 8.190 nan 0.000 0.451 206 A N 3.806 126.547 122.820 -0.131 0.000 2.331 206 A HA 0.678 4.998 4.320 -0.000 0.000 0.320 206 A C -0.587 176.944 177.584 -0.089 0.000 1.138 206 A CA -0.489 51.489 52.037 -0.099 0.000 0.790 206 A CB 0.776 19.715 19.000 -0.102 0.000 1.206 206 A HN 0.946 nan 8.150 nan 0.000 0.470 207 H N 4.490 123.459 119.070 -0.168 0.000 2.791 207 H HA 0.277 4.833 4.556 -0.000 0.000 0.272 207 H C -2.397 172.863 175.328 -0.113 0.000 1.188 207 H CA -1.704 54.232 56.048 -0.188 0.000 1.436 207 H CB 1.703 31.346 29.762 -0.200 0.000 1.467 207 H HN 0.364 nan 8.280 nan 0.000 0.500 208 P HA -0.222 nan 4.420 nan 0.000 0.213 208 P C 1.512 178.640 177.300 -0.288 0.000 1.176 208 P CA 2.553 65.488 63.100 -0.275 0.000 0.919 208 P CB 0.091 31.645 31.700 -0.244 0.000 0.791 209 A N -0.244 122.312 122.820 -0.440 0.000 1.954 209 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 209 A C 2.164 179.701 177.584 -0.079 0.000 1.199 209 A CA 2.965 54.853 52.037 -0.249 0.000 0.657 209 A CB -1.748 17.106 19.000 -0.244 0.000 0.823 209 A HN 0.414 nan 8.150 nan 0.000 0.463 210 S N -1.967 113.724 115.700 -0.015 0.000 2.577 210 S HA 0.320 4.790 4.470 -0.000 0.000 0.219 210 S C 0.479 175.118 174.600 0.064 0.000 0.962 210 S CA 0.643 58.926 58.200 0.137 0.000 0.921 210 S CB -0.356 63.032 63.200 0.313 0.000 0.789 210 S HN 0.942 nan 8.310 nan 0.000 0.497 211 S N 0.806 116.504 115.700 -0.003 0.000 3.527 211 S HA -0.123 4.347 4.470 -0.000 0.000 0.409 211 S C -0.167 174.439 174.600 0.009 0.000 0.900 211 S CA 0.732 58.925 58.200 -0.012 0.000 1.320 211 S CB -2.022 61.175 63.200 -0.005 0.000 0.915 211 S HN 0.717 nan 8.310 nan 0.000 0.575 212 T N 1.398 115.961 114.554 0.014 0.000 2.881 212 T HA 0.627 4.976 4.350 -0.000 0.000 0.290 212 T C -0.542 174.150 174.700 -0.013 0.000 1.000 212 T CA -0.681 61.429 62.100 0.017 0.000 0.978 212 T CB 1.587 70.489 68.868 0.057 0.000 0.997 212 T HN 0.336 nan 8.240 nan 0.000 0.443 213 K N 2.643 123.027 120.400 -0.027 0.000 2.443 213 K HA 0.771 5.091 4.320 -0.000 0.000 0.252 213 K C -1.822 174.749 176.600 -0.049 0.000 0.933 213 K CA -0.584 55.675 56.287 -0.045 0.000 0.792 213 K CB 1.457 33.931 32.500 -0.043 0.000 1.185 213 K HN 0.366 nan 8.250 nan 0.000 0.425 214 V N 3.401 123.274 119.914 -0.068 0.000 2.760 214 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 214 V C -1.310 174.734 176.094 -0.083 0.000 1.077 214 V CA -0.862 61.396 62.300 -0.070 0.000 0.910 214 V CB 2.294 34.068 31.823 -0.082 0.000 1.008 214 V HN 0.814 nan 8.190 nan 0.000 0.424 215 D N 3.352 123.715 120.400 -0.061 0.000 2.440 215 D HA 0.334 4.974 4.640 -0.000 0.000 0.252 215 D C -0.675 175.605 176.300 -0.033 0.000 1.180 215 D CA -0.569 53.397 54.000 -0.056 0.000 0.894 215 D CB 2.385 43.163 40.800 -0.036 0.000 1.111 215 D HN 0.359 nan 8.370 nan 0.000 0.544 216 K N 2.023 122.401 120.400 -0.037 0.000 2.213 216 K HA 0.249 4.569 4.320 -0.000 0.000 0.270 216 K C -0.579 176.053 176.600 0.054 0.000 1.002 216 K CA -0.684 55.606 56.287 0.006 0.000 0.868 216 K CB 1.240 33.741 32.500 0.002 0.000 1.093 216 K HN 0.066 nan 8.250 nan 0.000 0.454 217 K N 5.314 125.754 120.400 0.066 0.000 2.201 217 K HA 0.275 4.595 4.320 -0.000 0.000 0.278 217 K C -0.411 176.255 176.600 0.110 0.000 1.027 217 K CA -0.644 55.698 56.287 0.092 0.000 0.909 217 K CB 0.547 33.087 32.500 0.066 0.000 1.062 217 K HN 0.534 nan 8.250 nan 0.000 0.465 218 I N 6.731 127.386 120.570 0.142 0.000 2.329 218 I HA 0.042 4.212 4.170 -0.000 0.000 0.295 218 I C 0.258 176.425 176.117 0.082 0.000 1.109 218 I CA -0.304 61.072 61.300 0.128 0.000 1.297 218 I CB -0.144 37.943 38.000 0.143 0.000 1.433 218 I HN 0.384 nan 8.210 nan 0.000 0.509 219 V N 6.697 126.653 119.914 0.070 0.000 2.630 219 V HA 0.690 4.810 4.120 -0.000 0.000 0.305 219 V C -2.379 173.740 176.094 0.042 0.000 1.046 219 V CA -1.985 60.346 62.300 0.050 0.000 0.934 219 V CB 1.418 33.269 31.823 0.047 0.000 1.003 219 V HN 0.456 nan 8.190 nan 0.000 0.451 220 P HA 0.273 nan 4.420 nan 0.000 0.270 220 P C -0.091 177.224 177.300 0.023 0.000 1.227 220 P CA 0.148 63.263 63.100 0.024 0.000 0.788 220 P CB 0.182 31.893 31.700 0.018 0.000 0.926 221 R N -0.084 120.428 120.500 0.019 0.000 3.927 221 R HA -0.165 4.175 4.340 -0.000 0.000 0.474 221 R C -0.135 176.177 176.300 0.020 0.000 0.243 221 R CA 0.290 56.400 56.100 0.017 0.000 1.488 221 R CB -0.890 29.420 30.300 0.016 0.000 1.110 221 R HN 0.675 nan 8.270 nan 0.000 0.513 222 D N 0.000 120.410 120.400 0.016 0.000 6.856 222 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 222 D CA 0.000 54.010 54.000 0.016 0.000 0.868 222 D CB 0.000 40.805 40.800 0.008 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683