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 1n8j_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.056 0.000 1.055 1 S CA 0.000 58.229 58.200 0.048 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 L N 2.090 123.371 121.223 0.096 0.000 2.591 2 L HA 0.368 4.708 4.340 0.000 0.000 0.228 2 L C 0.807 177.747 176.870 0.116 0.000 1.133 2 L CA 0.023 54.917 54.840 0.091 0.000 0.880 2 L CB -0.184 41.951 42.059 0.127 0.000 1.033 2 L HN 0.610 nan 8.230 nan 0.000 0.450 3 I N 0.962 121.601 120.570 0.115 0.000 2.710 3 I HA -0.111 4.059 4.170 0.000 0.000 0.286 3 I C 1.385 177.547 176.117 0.076 0.000 1.181 3 I CA 0.654 62.021 61.300 0.111 0.000 1.430 3 I CB -0.140 37.912 38.000 0.088 0.000 1.367 3 I HN 0.329 nan 8.210 nan 0.000 0.577 4 N N 2.956 121.704 118.700 0.080 0.000 2.741 4 N HA -0.205 4.535 4.740 0.000 0.000 0.250 4 N C -0.560 174.966 175.510 0.027 0.000 1.115 4 N CA 0.758 53.839 53.050 0.052 0.000 0.724 4 N CB -0.667 37.844 38.487 0.040 0.000 1.090 4 N HN 0.894 nan 8.380 nan 0.000 0.558 5 T N -2.253 112.315 114.554 0.023 0.000 2.942 5 T HA 0.461 4.811 4.350 0.000 0.000 0.289 5 T C -0.226 174.454 174.700 -0.032 0.000 1.044 5 T CA -0.890 61.201 62.100 -0.015 0.000 1.023 5 T CB 2.548 71.394 68.868 -0.036 0.000 1.123 5 T HN 0.274 nan 8.240 nan 0.000 0.512 6 K N 1.778 122.143 120.400 -0.059 0.000 2.172 6 K HA 0.452 4.773 4.320 0.000 0.000 0.276 6 K C 0.619 177.139 176.600 -0.133 0.000 1.013 6 K CA -1.063 55.181 56.287 -0.071 0.000 0.913 6 K CB 0.498 32.962 32.500 -0.061 0.000 1.055 6 K HN 0.742 nan 8.250 nan 0.000 0.461 7 I N 0.532 121.014 120.570 -0.146 0.000 2.892 7 I HA 0.073 4.243 4.170 0.000 0.000 0.287 7 I C -0.363 175.628 176.117 -0.210 0.000 1.205 7 I CA -0.222 60.903 61.300 -0.291 0.000 1.409 7 I CB 0.451 38.311 38.000 -0.233 0.000 1.367 7 I HN 0.446 nan 8.210 nan 0.000 0.597 8 K N 4.964 125.199 120.400 -0.274 0.000 2.118 8 K HA 0.438 4.758 4.320 0.000 0.000 0.264 8 K C -2.233 174.352 176.600 -0.026 0.000 1.000 8 K CA -1.547 54.650 56.287 -0.149 0.000 0.929 8 K CB 0.508 32.903 32.500 -0.176 0.000 1.021 8 K HN 0.541 nan 8.250 nan 0.000 0.463 9 P HA 0.048 nan 4.420 nan 0.000 0.270 9 P C -0.907 176.425 177.300 0.054 0.000 1.223 9 P CA 0.090 63.150 63.100 -0.066 0.000 0.785 9 P CB 0.261 31.900 31.700 -0.101 0.000 0.923 10 F N -2.356 117.565 119.950 -0.047 0.000 2.713 10 F HA 0.691 5.218 4.527 0.000 0.000 0.311 10 F C -1.367 174.426 175.800 -0.012 0.000 1.141 10 F CA -1.248 56.737 58.000 -0.026 0.000 0.939 10 F CB 1.854 40.849 39.000 -0.009 0.000 1.325 10 F HN 0.236 nan 8.300 nan 0.000 0.453 11 K N 2.374 122.890 120.400 0.193 0.000 2.716 11 K HA 0.512 4.832 4.320 0.000 0.000 0.249 11 K C -2.110 174.588 176.600 0.164 0.000 1.004 11 K CA -0.431 55.907 56.287 0.085 0.000 0.968 11 K CB 1.024 33.523 32.500 -0.001 0.000 1.214 11 K HN 0.903 nan 8.250 nan 0.000 0.476 12 N N 1.373 120.204 118.700 0.217 0.000 2.312 12 N HA 0.314 5.054 4.740 0.000 0.000 0.296 12 N C -1.437 174.093 175.510 0.033 0.000 1.193 12 N CA -0.796 52.331 53.050 0.130 0.000 0.773 12 N CB 1.617 40.208 38.487 0.174 0.000 1.435 12 N HN 0.354 nan 8.380 nan 0.000 0.484 13 Q N 0.599 120.342 119.800 -0.095 0.000 2.235 13 Q HA 0.774 5.114 4.340 0.000 0.000 0.250 13 Q C -0.882 175.045 176.000 -0.122 0.000 0.909 13 Q CA -0.542 55.091 55.803 -0.283 0.000 0.910 13 Q CB 1.843 30.064 28.738 -0.861 0.000 1.223 13 Q HN 0.702 nan 8.270 nan 0.000 0.432 14 A N 1.783 124.603 122.820 -0.001 0.000 2.566 14 A HA 0.733 5.053 4.320 0.000 0.000 0.292 14 A C -1.813 176.000 177.584 0.382 0.000 1.112 14 A CA -0.653 51.514 52.037 0.217 0.000 0.707 14 A CB 1.370 20.491 19.000 0.202 0.000 1.302 14 A HN 0.572 nan 8.150 nan 0.000 0.409 15 F N 1.010 121.141 119.950 0.302 0.000 2.426 15 F HA 0.714 5.241 4.527 0.000 0.000 0.348 15 F C -0.151 175.669 175.800 0.033 0.000 1.124 15 F CA -0.296 57.870 58.000 0.276 0.000 1.008 15 F CB 1.240 40.437 39.000 0.328 0.000 1.139 15 F HN 0.540 nan 8.300 nan 0.000 0.452 16 K N 5.282 125.177 120.400 -0.842 0.000 2.535 16 K HA 0.268 4.588 4.320 0.000 0.000 0.250 16 K C -0.660 175.400 176.600 -0.900 0.000 0.948 16 K CA -0.662 55.191 56.287 -0.724 0.000 0.796 16 K CB 0.968 33.292 32.500 -0.294 0.000 1.216 16 K HN 0.758 nan 8.250 nan 0.000 0.432 17 N N 2.812 121.029 118.700 -0.806 0.000 2.696 17 N HA -0.239 4.501 4.740 0.000 0.000 0.271 17 N C 0.450 175.676 175.510 -0.474 0.000 0.997 17 N CA 1.694 54.435 53.050 -0.515 0.000 0.801 17 N CB -0.936 37.392 38.487 -0.264 0.000 0.913 17 N HN 1.099 nan 8.380 nan 0.000 0.557 18 G N -0.660 107.764 108.800 -0.626 0.000 2.159 18 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 18 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 18 G C -0.129 174.606 174.900 -0.275 0.000 0.977 18 G CA 0.940 45.914 45.100 -0.210 0.000 0.652 18 G HN 0.894 nan 8.290 nan 0.000 0.531 19 E N -1.173 118.706 120.200 -0.536 0.000 2.433 19 E HA 0.719 5.070 4.350 0.000 0.000 0.278 19 E C -1.301 175.112 176.600 -0.313 0.000 0.976 19 E CA -1.443 54.731 56.400 -0.376 0.000 0.793 19 E CB 0.918 30.500 29.700 -0.196 0.000 1.311 19 E HN 0.050 nan 8.360 nan 0.000 0.460 20 F N 1.635 121.623 119.950 0.064 0.000 2.410 20 F HA 0.486 5.013 4.527 0.000 0.000 0.349 20 F C 0.354 176.160 175.800 0.011 0.000 1.117 20 F CA -0.954 57.097 58.000 0.086 0.000 1.104 20 F CB 0.943 40.041 39.000 0.163 0.000 1.122 20 F HN 0.454 nan 8.300 nan 0.000 0.483 21 I N -0.929 119.753 120.570 0.187 0.000 3.108 21 I HA 0.677 4.847 4.170 0.000 0.000 0.312 21 I C -0.977 175.175 176.117 0.059 0.000 1.095 21 I CA -1.026 60.329 61.300 0.092 0.000 1.000 21 I CB 2.423 40.458 38.000 0.058 0.000 1.229 21 I HN 0.503 nan 8.210 nan 0.000 0.454 22 E N 2.299 122.524 120.200 0.042 0.000 2.183 22 E HA 0.615 4.965 4.350 0.000 0.000 0.271 22 E C -1.776 174.857 176.600 0.055 0.000 0.919 22 E CA -0.764 55.650 56.400 0.024 0.000 0.781 22 E CB 2.248 31.950 29.700 0.003 0.000 1.140 22 E HN 0.567 nan 8.360 nan 0.000 0.402 23 V N 3.748 123.717 119.914 0.091 0.000 2.540 23 V HA 0.467 4.587 4.120 0.000 0.000 0.302 23 V C 0.178 176.312 176.094 0.067 0.000 1.035 23 V CA -0.483 61.894 62.300 0.128 0.000 0.873 23 V CB 1.524 33.485 31.823 0.229 0.000 0.992 23 V HN 0.929 nan 8.190 nan 0.000 0.428 24 T N -0.240 114.209 114.554 -0.175 0.000 2.742 24 T HA 0.403 4.753 4.350 0.000 0.000 0.282 24 T C 0.903 175.055 174.700 -0.913 0.000 1.025 24 T CA -0.152 61.559 62.100 -0.648 0.000 1.020 24 T CB 1.853 70.507 68.868 -0.357 0.000 1.317 24 T HN 0.614 nan 8.240 nan 0.000 0.538 25 E N 0.966 120.533 120.200 -1.054 0.000 2.118 25 E HA -0.204 4.146 4.350 0.000 0.000 0.195 25 E C 1.484 177.952 176.600 -0.220 0.000 0.992 25 E CA 1.288 57.349 56.400 -0.564 0.000 0.804 25 E CB -0.550 28.935 29.700 -0.360 0.000 0.741 25 E HN 0.616 nan 8.360 nan 0.000 0.458 26 K N 1.354 121.634 120.400 -0.201 0.000 2.074 26 K HA -0.141 4.179 4.320 0.000 0.000 0.209 26 K C 1.881 178.459 176.600 -0.037 0.000 1.048 26 K CA 1.750 57.980 56.287 -0.095 0.000 0.926 26 K CB -0.319 32.130 32.500 -0.085 0.000 0.713 26 K HN 0.218 nan 8.250 nan 0.000 0.444 27 D N -0.404 119.976 120.400 -0.033 0.000 2.265 27 D HA -0.132 4.508 4.640 0.000 0.000 0.208 27 D C 1.616 177.988 176.300 0.121 0.000 0.977 27 D CA 1.788 55.822 54.000 0.056 0.000 0.871 27 D CB -0.044 40.808 40.800 0.087 0.000 0.925 27 D HN 0.498 nan 8.370 nan 0.000 0.485 28 T N -2.152 112.466 114.554 0.107 0.000 3.037 28 T HA 0.024 4.374 4.350 0.000 0.000 0.252 28 T C 0.785 175.543 174.700 0.097 0.000 1.073 28 T CA -0.248 61.954 62.100 0.170 0.000 1.091 28 T CB 0.063 69.087 68.868 0.260 0.000 0.935 28 T HN -0.034 nan 8.240 nan 0.000 0.488 29 E N 1.498 121.725 120.200 0.045 0.000 2.585 29 E HA 0.355 4.705 4.350 0.000 0.000 0.252 29 E C 1.180 177.787 176.600 0.011 0.000 0.981 29 E CA 0.707 57.113 56.400 0.010 0.000 0.943 29 E CB -0.114 29.581 29.700 -0.009 0.000 0.923 29 E HN 0.614 nan 8.360 nan 0.000 0.486 30 G N 3.580 112.372 108.800 -0.014 0.000 2.179 30 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 30 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 30 G C 0.138 175.044 174.900 0.010 0.000 0.977 30 G CA -0.101 44.992 45.100 -0.012 0.000 0.641 30 G HN 0.455 nan 8.290 nan 0.000 0.533 31 R N -1.458 119.054 120.500 0.021 0.000 2.807 31 R HA 0.505 4.845 4.340 0.000 0.000 0.276 31 R C -0.911 175.431 176.300 0.070 0.000 0.979 31 R CA -0.911 55.242 56.100 0.089 0.000 0.928 31 R CB 1.118 31.498 30.300 0.134 0.000 1.191 31 R HN 0.101 nan 8.270 nan 0.000 0.471 32 W N 0.878 122.232 121.300 0.091 0.000 2.272 32 W HA 0.252 4.912 4.660 0.000 0.000 0.318 32 W C 0.057 176.651 176.519 0.124 0.000 1.255 32 W CA 0.479 57.889 57.345 0.108 0.000 1.200 32 W CB 1.259 30.765 29.460 0.078 0.000 1.170 32 W HN 0.324 nan 8.180 nan 0.000 0.549 33 S N 1.403 117.324 115.700 0.369 0.000 2.548 33 S HA 0.701 5.171 4.470 0.000 0.000 0.286 33 S C -1.246 173.535 174.600 0.301 0.000 1.098 33 S CA -0.898 57.485 58.200 0.304 0.000 0.930 33 S CB 1.917 65.334 63.200 0.362 0.000 1.070 33 S HN 0.123 nan 8.310 nan 0.000 0.480 34 V N 2.752 122.746 119.914 0.133 0.000 2.443 34 V HA 0.459 4.579 4.120 0.000 0.000 0.293 34 V C -1.502 174.608 176.094 0.026 0.000 1.021 34 V CA -0.509 61.889 62.300 0.164 0.000 0.848 34 V CB 0.841 32.723 31.823 0.099 0.000 0.998 34 V HN 0.828 nan 8.190 nan 0.000 0.424 35 F N 5.052 125.097 119.950 0.158 0.000 2.371 35 F HA 0.474 5.001 4.527 0.000 0.000 0.363 35 F C -0.143 175.645 175.800 -0.020 0.000 1.122 35 F CA -0.441 57.513 58.000 -0.077 0.000 1.129 35 F CB 1.029 39.744 39.000 -0.475 0.000 1.173 35 F HN 0.413 nan 8.300 nan 0.000 0.489 36 F N 5.279 125.171 119.950 -0.097 0.000 2.313 36 F HA 0.458 4.985 4.527 0.000 0.000 0.369 36 F C -0.797 175.025 175.800 0.036 0.000 1.109 36 F CA -1.012 56.995 58.000 0.011 0.000 1.132 36 F CB 0.021 39.004 39.000 -0.029 0.000 1.291 36 F HN 0.182 nan 8.300 nan 0.000 0.496 37 F N 5.270 125.216 119.950 -0.008 0.000 2.375 37 F HA 0.444 4.971 4.527 0.000 0.000 0.333 37 F C -0.371 175.494 175.800 0.107 0.000 1.104 37 F CA -0.410 57.624 58.000 0.058 0.000 1.149 37 F CB 0.875 39.880 39.000 0.009 0.000 1.190 37 F HN 0.414 nan 8.300 nan 0.000 0.533 38 Y N 0.560 121.006 120.300 0.243 0.000 2.597 38 Y HA 0.505 5.055 4.550 0.000 0.000 0.340 38 Y C -2.787 173.215 175.900 0.169 0.000 1.097 38 Y CA -2.700 55.507 58.100 0.178 0.000 1.037 38 Y CB 0.835 39.434 38.460 0.233 0.000 1.305 38 Y HN 0.204 nan 8.280 nan 0.000 0.463 39 P HA 0.038 nan 4.420 nan 0.000 0.211 39 P C -0.370 176.921 177.300 -0.015 0.000 1.179 39 P CA 2.575 65.710 63.100 0.057 0.000 0.910 39 P CB 0.165 31.925 31.700 0.100 0.000 0.785 40 A N -1.974 120.896 122.820 0.084 0.000 2.612 40 A HA 0.465 4.785 4.320 0.000 0.000 0.293 40 A C -1.401 176.172 177.584 -0.019 0.000 1.075 40 A CA -0.607 51.432 52.037 0.003 0.000 0.680 40 A CB 0.466 19.445 19.000 -0.034 0.000 1.279 40 A HN -0.143 nan 8.150 nan 0.000 0.411 41 D N -0.296 119.948 120.400 -0.260 0.000 2.360 41 D HA 0.519 5.159 4.640 0.000 0.000 0.242 41 D C 0.235 175.862 176.300 -1.122 0.000 1.184 41 D CA 0.506 53.777 54.000 -1.214 0.000 0.930 41 D CB -0.175 39.951 40.800 -1.123 0.000 1.161 41 D HN 0.538 nan 8.370 nan 0.000 0.447 42 F N -2.201 116.681 119.950 -1.779 0.000 3.093 42 F HA -0.283 4.245 4.527 0.000 0.000 0.287 42 F C 1.118 176.635 175.800 -0.470 0.000 0.882 42 F CA 0.562 58.117 58.000 -0.743 0.000 1.063 42 F CB -2.255 36.440 39.000 -0.508 0.000 1.097 42 F HN 0.301 nan 8.300 nan 0.000 0.604 43 T N -3.655 110.693 114.554 -0.344 0.000 2.780 43 T HA 0.729 5.080 4.350 0.000 0.000 0.263 43 T C 0.769 175.049 174.700 -0.700 0.000 0.993 43 T CA 0.037 61.710 62.100 -0.711 0.000 1.010 43 T CB 0.737 69.371 68.868 -0.389 0.000 1.642 43 T HN -0.084 nan 8.240 nan 0.000 0.587 44 F N -0.760 119.297 119.950 0.179 0.000 2.485 44 F HA 0.328 4.855 4.527 0.000 0.000 0.274 44 F C 2.668 178.557 175.800 0.149 0.000 0.963 44 F CA -0.269 57.825 58.000 0.156 0.000 1.169 44 F CB -1.164 37.904 39.000 0.114 0.000 1.145 44 F HN 0.227 nan 8.300 nan 0.000 0.682 45 V N 0.047 120.149 119.914 0.313 0.000 2.287 45 V HA -0.258 3.862 4.120 0.000 0.000 0.248 45 V C 2.352 178.561 176.094 0.191 0.000 1.053 45 V CA 2.280 64.714 62.300 0.224 0.000 1.027 45 V CB -1.106 30.840 31.823 0.204 0.000 0.646 45 V HN 0.348 nan 8.190 nan 0.000 0.447 46 S N 0.094 115.917 115.700 0.205 0.000 2.380 46 S HA -0.176 4.294 4.470 0.000 0.000 0.229 46 S C 0.006 174.663 174.600 0.096 0.000 1.043 46 S CA 2.320 60.632 58.200 0.187 0.000 1.038 46 S CB -1.409 61.946 63.200 0.259 0.000 0.872 46 S HN 0.502 nan 8.310 nan 0.000 0.456 47 P HA -0.115 nan 4.420 nan 0.000 0.215 47 P C 2.024 179.286 177.300 -0.063 0.000 1.157 47 P CA 1.904 64.980 63.100 -0.040 0.000 0.868 47 P CB -0.455 31.283 31.700 0.062 0.000 0.788 48 T N -2.878 111.691 114.554 0.026 0.000 2.833 48 T HA -0.145 4.205 4.350 0.000 0.000 0.269 48 T C 1.670 176.381 174.700 0.019 0.000 1.054 48 T CA 1.218 63.331 62.100 0.021 0.000 1.135 48 T CB -0.851 68.055 68.868 0.063 0.000 0.869 48 T HN 0.199 nan 8.240 nan 0.000 0.466 49 E N 0.917 121.153 120.200 0.060 0.000 2.046 49 E HA 0.079 4.429 4.350 0.000 0.000 0.190 49 E C 2.261 178.817 176.600 -0.074 0.000 0.982 49 E CA 0.918 57.377 56.400 0.098 0.000 0.800 49 E CB -0.241 29.648 29.700 0.315 0.000 0.756 49 E HN 0.475 nan 8.360 nan 0.000 0.449 50 L N 0.369 121.525 121.223 -0.112 0.000 2.201 50 L HA -0.072 4.268 4.340 0.000 0.000 0.212 50 L C 2.468 179.237 176.870 -0.167 0.000 1.105 50 L CA 1.022 55.739 54.840 -0.204 0.000 0.775 50 L CB -0.429 41.458 42.059 -0.286 0.000 0.913 50 L HN 0.214 nan 8.230 nan 0.000 0.440 51 G N -0.647 108.057 108.800 -0.160 0.000 2.408 51 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 51 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 51 G C 1.225 176.071 174.900 -0.090 0.000 1.156 51 G CA 0.664 45.680 45.100 -0.140 0.000 0.793 51 G HN 0.290 nan 8.290 nan 0.000 0.535 52 D N 0.565 120.926 120.400 -0.064 0.000 2.104 52 D HA -0.130 4.510 4.640 0.000 0.000 0.194 52 D C 2.624 178.943 176.300 0.033 0.000 0.994 52 D CA 1.053 55.050 54.000 -0.006 0.000 0.830 52 D CB -0.331 40.487 40.800 0.030 0.000 0.959 52 D HN 0.144 nan 8.370 nan 0.000 0.452 53 V N 0.790 120.649 119.914 -0.091 0.000 2.490 53 V HA -0.180 3.940 4.120 0.000 0.000 0.250 53 V C 2.596 178.694 176.094 0.007 0.000 1.061 53 V CA 1.643 63.864 62.300 -0.132 0.000 1.064 53 V CB -0.877 30.637 31.823 -0.515 0.000 0.670 53 V HN 0.317 nan 8.190 nan 0.000 0.461 54 A N -0.036 122.806 122.820 0.037 0.000 1.972 54 A HA -0.231 4.089 4.320 0.000 0.000 0.219 54 A C 1.947 179.550 177.584 0.033 0.000 1.169 54 A CA 1.896 53.971 52.037 0.063 0.000 0.635 54 A CB -0.502 18.461 19.000 -0.061 0.000 0.810 54 A HN 0.546 nan 8.150 nan 0.000 0.446 55 D N -0.723 119.644 120.400 -0.055 0.000 2.178 55 D HA -0.082 4.558 4.640 0.000 0.000 0.202 55 D C 0.983 177.150 176.300 -0.222 0.000 0.974 55 D CA 0.963 54.863 54.000 -0.167 0.000 0.841 55 D CB -0.367 40.261 40.800 -0.287 0.000 0.953 55 D HN 0.601 nan 8.370 nan 0.000 0.478 56 H N -0.925 118.156 119.070 0.018 0.000 2.519 56 H HA 0.016 4.572 4.556 0.000 0.000 0.289 56 H C 0.993 176.355 175.328 0.056 0.000 1.040 56 H CA -0.176 55.879 56.048 0.011 0.000 1.165 56 H CB 0.179 29.928 29.762 -0.021 0.000 1.462 56 H HN 0.151 nan 8.280 nan 0.000 0.555 57 Y N 2.390 122.699 120.300 0.014 0.000 2.242 57 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 57 Y C 2.007 177.901 175.900 -0.009 0.000 1.137 57 Y CA 1.032 59.132 58.100 0.001 0.000 1.181 57 Y CB 0.363 38.846 38.460 0.037 0.000 0.989 57 Y HN 0.083 nan 8.280 nan 0.000 0.527 58 E N 0.357 120.532 120.200 -0.042 0.000 2.007 58 E HA -0.280 4.070 4.350 0.000 0.000 0.194 58 E C 2.137 178.660 176.600 -0.127 0.000 0.999 58 E CA 1.548 57.874 56.400 -0.123 0.000 0.811 58 E CB -0.795 28.873 29.700 -0.055 0.000 0.762 58 E HN 0.677 nan 8.360 nan 0.000 0.450 59 E N 0.823 120.993 120.200 -0.050 0.000 2.114 59 E HA -0.218 4.132 4.350 0.000 0.000 0.199 59 E C 2.316 178.875 176.600 -0.068 0.000 1.008 59 E CA 1.151 57.531 56.400 -0.034 0.000 0.810 59 E CB -0.161 29.558 29.700 0.032 0.000 0.739 59 E HN 0.164 nan 8.360 nan 0.000 0.456 60 L N 0.386 121.562 121.223 -0.078 0.000 2.027 60 L HA -0.197 4.143 4.340 0.000 0.000 0.206 60 L C 2.901 179.668 176.870 -0.171 0.000 1.074 60 L CA 1.011 55.791 54.840 -0.101 0.000 0.745 60 L CB -0.389 41.639 42.059 -0.052 0.000 0.898 60 L HN 0.193 nan 8.230 nan 0.000 0.433 61 Q N 0.107 119.714 119.800 -0.323 0.000 2.124 61 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 61 Q C 2.204 178.098 176.000 -0.177 0.000 0.977 61 Q CA 1.465 57.068 55.803 -0.333 0.000 0.850 61 Q CB -0.159 28.265 28.738 -0.523 0.000 0.901 61 Q HN 0.413 nan 8.270 nan 0.000 0.429 62 K N 0.312 120.623 120.400 -0.149 0.000 2.097 62 K HA -0.035 4.285 4.320 0.000 0.000 0.206 62 K C 1.821 178.379 176.600 -0.070 0.000 1.049 62 K CA 0.651 56.883 56.287 -0.091 0.000 0.933 62 K CB 0.010 32.465 32.500 -0.075 0.000 0.717 62 K HN 0.131 nan 8.250 nan 0.000 0.442 63 L N -0.112 121.063 121.223 -0.080 0.000 2.627 63 L HA 0.088 4.429 4.340 0.000 0.000 0.233 63 L C 0.762 177.595 176.870 -0.062 0.000 1.144 63 L CA 0.324 55.116 54.840 -0.081 0.000 0.892 63 L CB -0.127 41.867 42.059 -0.108 0.000 1.039 63 L HN 0.451 nan 8.230 nan 0.000 0.442 64 G N 0.636 109.417 108.800 -0.033 0.000 2.198 64 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 64 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 64 G C -0.058 174.898 174.900 0.094 0.000 1.042 64 G CA 0.120 45.241 45.100 0.034 0.000 0.791 64 G HN 0.154 nan 8.290 nan 0.000 0.502 65 V N 0.705 120.637 119.914 0.029 0.000 2.417 65 V HA 0.484 4.604 4.120 0.000 0.000 0.291 65 V C -0.219 175.881 176.094 0.010 0.000 1.024 65 V CA -1.080 61.268 62.300 0.080 0.000 0.861 65 V CB 1.818 33.666 31.823 0.042 0.000 0.985 65 V HN 0.261 nan 8.190 nan 0.000 0.436 66 D N 2.830 123.240 120.400 0.017 0.000 2.193 66 D HA 0.561 5.201 4.640 0.000 0.000 0.249 66 D C -0.592 175.520 176.300 -0.314 0.000 1.034 66 D CA -0.131 53.786 54.000 -0.139 0.000 0.902 66 D CB 2.589 43.280 40.800 -0.181 0.000 1.182 66 D HN 0.246 nan 8.370 nan 0.000 0.436 67 V N 2.324 121.957 119.914 -0.470 0.000 2.555 67 V HA 0.341 4.461 4.120 0.000 0.000 0.302 67 V C -1.131 174.465 176.094 -0.830 0.000 1.038 67 V CA -0.661 61.272 62.300 -0.612 0.000 0.887 67 V CB 1.225 32.592 31.823 -0.760 0.000 0.991 67 V HN 0.410 nan 8.190 nan 0.000 0.434 68 Y N 2.263 122.352 120.300 -0.353 0.000 2.327 68 Y HA 0.473 5.023 4.550 0.000 0.000 0.325 68 Y C 0.541 176.341 175.900 -0.166 0.000 0.999 68 Y CA -0.692 57.248 58.100 -0.266 0.000 1.195 68 Y CB 1.988 40.140 38.460 -0.513 0.000 1.132 68 Y HN 0.643 nan 8.280 nan 0.000 0.455 69 S N 1.945 117.741 115.700 0.161 0.000 2.562 69 S HA 0.822 5.292 4.470 0.000 0.000 0.275 69 S C -0.618 174.095 174.600 0.188 0.000 1.281 69 S CA -0.603 57.767 58.200 0.283 0.000 1.045 69 S CB 1.476 64.934 63.200 0.431 0.000 0.962 69 S HN 0.340 nan 8.310 nan 0.000 0.503 70 V N 2.179 122.146 119.914 0.089 0.000 2.686 70 V HA 0.825 4.945 4.120 0.000 0.000 0.306 70 V C -0.231 175.763 176.094 -0.167 0.000 1.065 70 V CA -0.535 61.706 62.300 -0.098 0.000 0.894 70 V CB 1.550 33.056 31.823 -0.528 0.000 1.004 70 V HN 1.230 nan 8.190 nan 0.000 0.424 71 S N 0.846 116.462 115.700 -0.141 0.000 2.607 71 S HA 0.464 4.934 4.470 0.000 0.000 0.273 71 S C 0.367 174.958 174.600 -0.015 0.000 1.148 71 S CA 0.047 58.082 58.200 -0.275 0.000 0.833 71 S CB 1.858 64.616 63.200 -0.736 0.000 1.130 71 S HN 1.048 nan 8.310 nan 0.000 0.470 72 T N -1.484 113.054 114.554 -0.026 0.000 3.317 72 T HA 0.191 4.541 4.350 0.000 0.000 0.250 72 T C -0.024 174.673 174.700 -0.004 0.000 1.106 72 T CA -0.040 62.067 62.100 0.011 0.000 0.986 72 T CB -0.778 68.095 68.868 0.008 0.000 1.010 72 T HN 0.558 nan 8.240 nan 0.000 0.560 73 D N 2.734 123.118 120.400 -0.026 0.000 2.383 73 D HA 0.256 4.896 4.640 0.000 0.000 0.248 73 D C 0.879 177.089 176.300 -0.150 0.000 1.170 73 D CA 0.062 54.008 54.000 -0.090 0.000 0.977 73 D CB 1.484 42.203 40.800 -0.136 0.000 1.120 73 D HN 0.467 nan 8.370 nan 0.000 0.481 74 T N -2.092 112.369 114.554 -0.155 0.000 2.824 74 T HA 0.079 4.429 4.350 0.000 0.000 0.277 74 T C 1.489 176.007 174.700 -0.304 0.000 0.975 74 T CA -0.431 61.610 62.100 -0.099 0.000 0.966 74 T CB 0.730 69.627 68.868 0.047 0.000 1.054 74 T HN 0.447 nan 8.240 nan 0.000 0.533 75 H N -0.239 118.602 119.070 -0.382 0.000 2.495 75 H HA 0.049 4.605 4.556 0.000 0.000 0.287 75 H C 1.624 176.813 175.328 -0.232 0.000 1.033 75 H CA 0.772 56.653 56.048 -0.278 0.000 1.307 75 H CB -0.911 28.639 29.762 -0.355 0.000 1.401 75 H HN 0.644 nan 8.280 nan 0.000 0.555 76 F N 1.933 121.552 119.950 -0.552 0.000 2.134 76 F HA -0.119 4.408 4.527 0.000 0.000 0.299 76 F C 2.681 178.438 175.800 -0.072 0.000 1.097 76 F CA 1.482 59.310 58.000 -0.287 0.000 1.264 76 F CB -0.474 38.334 39.000 -0.321 0.000 1.001 76 F HN 0.104 nan 8.300 nan 0.000 0.479 77 T N -1.660 112.934 114.554 0.067 0.000 2.821 77 T HA -0.183 4.168 4.350 0.000 0.000 0.267 77 T C 1.517 176.292 174.700 0.125 0.000 1.046 77 T CA 1.588 63.748 62.100 0.100 0.000 1.139 77 T CB -0.526 68.349 68.868 0.011 0.000 0.871 77 T HN 0.428 nan 8.240 nan 0.000 0.454 78 H N 0.514 119.667 119.070 0.139 0.000 2.357 78 H HA 0.027 4.584 4.556 0.000 0.000 0.301 78 H C 2.509 177.779 175.328 -0.097 0.000 1.082 78 H CA 1.235 57.375 56.048 0.152 0.000 1.342 78 H CB 0.099 30.012 29.762 0.251 0.000 1.389 78 H HN 0.233 nan 8.280 nan 0.000 0.511 79 K N 1.205 121.482 120.400 -0.206 0.000 2.009 79 K HA -0.173 4.147 4.320 0.000 0.000 0.210 79 K C 2.442 178.925 176.600 -0.196 0.000 1.049 79 K CA 1.274 57.108 56.287 -0.755 0.000 0.929 79 K CB -0.224 32.045 32.500 -0.384 0.000 0.714 79 K HN 0.233 nan 8.250 nan 0.000 0.440 80 A N 0.437 123.300 122.820 0.072 0.000 1.948 80 A HA -0.201 4.119 4.320 0.000 0.000 0.220 80 A C 1.896 179.688 177.584 0.347 0.000 1.177 80 A CA 1.557 53.727 52.037 0.222 0.000 0.636 80 A CB -1.026 18.165 19.000 0.319 0.000 0.815 80 A HN 0.758 nan 8.150 nan 0.000 0.449 81 W N -0.299 121.011 121.300 0.017 0.000 2.518 81 W HA -0.042 4.618 4.660 0.000 0.000 0.273 81 W C 1.943 178.405 176.519 -0.095 0.000 1.247 81 W CA 1.214 58.437 57.345 -0.203 0.000 1.288 81 W CB -0.661 28.412 29.460 -0.645 0.000 1.107 81 W HN 0.637 nan 8.180 nan 0.000 0.586 82 H N -1.178 117.860 119.070 -0.053 0.000 2.495 82 H HA 0.007 4.564 4.556 0.000 0.000 0.287 82 H C 1.931 177.210 175.328 -0.081 0.000 1.033 82 H CA 2.042 57.999 56.048 -0.151 0.000 1.307 82 H CB 0.099 29.776 29.762 -0.140 0.000 1.401 82 H HN -0.125 nan 8.280 nan 0.000 0.555 83 S N -1.428 114.291 115.700 0.033 0.000 2.548 83 S HA -0.001 4.469 4.470 0.000 0.000 0.215 83 S C 1.553 176.174 174.600 0.036 0.000 0.976 83 S CA 0.536 58.755 58.200 0.030 0.000 0.908 83 S CB 0.375 63.618 63.200 0.071 0.000 0.781 83 S HN 0.580 nan 8.310 nan 0.000 0.519 84 S N -0.374 115.375 115.700 0.082 0.000 2.604 84 S HA 0.274 4.744 4.470 0.000 0.000 0.235 84 S C 0.451 175.097 174.600 0.077 0.000 1.043 84 S CA -0.463 57.809 58.200 0.121 0.000 0.997 84 S CB 0.403 63.755 63.200 0.253 0.000 0.956 84 S HN 0.152 nan 8.310 nan 0.000 0.535 85 S N 1.467 117.143 115.700 -0.040 0.000 2.456 85 S HA 0.347 4.817 4.470 0.000 0.000 0.316 85 S C 0.900 175.377 174.600 -0.204 0.000 1.089 85 S CA -0.552 57.576 58.200 -0.119 0.000 1.101 85 S CB 0.888 63.911 63.200 -0.295 0.000 0.995 85 S HN 0.212 nan 8.310 nan 0.000 0.468 86 E N 2.697 122.818 120.200 -0.132 0.000 2.070 86 E HA -0.159 4.191 4.350 0.000 0.000 0.197 86 E C 2.149 178.630 176.600 -0.198 0.000 1.004 86 E CA 2.051 58.366 56.400 -0.142 0.000 0.805 86 E CB -0.944 28.705 29.700 -0.085 0.000 0.744 86 E HN 0.908 nan 8.360 nan 0.000 0.451 87 T N 0.071 114.502 114.554 -0.205 0.000 2.777 87 T HA -0.088 4.262 4.350 0.000 0.000 0.266 87 T C 1.978 176.467 174.700 -0.351 0.000 1.040 87 T CA 0.832 62.791 62.100 -0.234 0.000 1.141 87 T CB -0.151 68.600 68.868 -0.195 0.000 0.868 87 T HN -0.029 nan 8.240 nan 0.000 0.444 88 I N 2.410 122.680 120.570 -0.501 0.000 2.394 88 I HA 0.015 4.185 4.170 0.000 0.000 0.251 88 I C 3.126 178.889 176.117 -0.591 0.000 1.136 88 I CA 1.068 61.980 61.300 -0.646 0.000 1.425 88 I CB -1.806 35.576 38.000 -1.029 0.000 1.079 88 I HN 0.427 nan 8.210 nan 0.000 0.425 89 A N 1.824 124.273 122.820 -0.617 0.000 2.024 89 A HA -0.211 4.109 4.320 0.000 0.000 0.220 89 A C 2.175 179.472 177.584 -0.478 0.000 1.164 89 A CA 1.642 53.204 52.037 -0.793 0.000 0.643 89 A CB -0.622 18.107 19.000 -0.452 0.000 0.806 89 A HN 0.628 nan 8.150 nan 0.000 0.451 90 K N -0.342 119.871 120.400 -0.312 0.000 2.487 90 K HA 0.189 4.509 4.320 0.000 0.000 0.192 90 K C 0.003 176.487 176.600 -0.192 0.000 1.027 90 K CA -0.000 56.171 56.287 -0.193 0.000 1.054 90 K CB -0.272 32.131 32.500 -0.162 0.000 0.824 90 K HN 0.423 nan 8.250 nan 0.000 0.510 91 I N 2.882 123.307 120.570 -0.242 0.000 2.505 91 I HA -0.015 4.156 4.170 0.000 0.000 0.287 91 I C 0.740 176.621 176.117 -0.393 0.000 1.104 91 I CA 0.122 61.138 61.300 -0.472 0.000 1.387 91 I CB 0.819 38.431 38.000 -0.647 0.000 1.404 91 I HN 0.190 nan 8.210 nan 0.000 0.528 92 K N 5.469 125.560 120.400 -0.515 0.000 2.354 92 K HA 0.068 4.388 4.320 0.000 0.000 0.194 92 K C -0.014 176.323 176.600 -0.438 0.000 1.038 92 K CA 0.077 56.158 56.287 -0.343 0.000 1.052 92 K CB 0.303 32.753 32.500 -0.083 0.000 0.861 92 K HN 0.551 nan 8.250 nan 0.000 0.535 93 Y N -0.327 119.584 120.300 -0.649 0.000 2.344 93 Y HA 0.582 5.132 4.550 0.000 0.000 0.330 93 Y C 0.142 175.850 175.900 -0.320 0.000 1.330 93 Y CA -2.015 55.754 58.100 -0.552 0.000 1.479 93 Y CB 0.236 38.239 38.460 -0.761 0.000 1.428 93 Y HN -0.212 nan 8.280 nan 0.000 0.544 94 A N 2.303 125.132 122.820 0.015 0.000 2.409 94 A HA 0.472 4.792 4.320 0.000 0.000 0.267 94 A C -0.482 177.193 177.584 0.151 0.000 1.127 94 A CA -0.669 51.397 52.037 0.048 0.000 0.795 94 A CB -0.553 18.533 19.000 0.143 0.000 1.061 94 A HN 0.774 nan 8.150 nan 0.000 0.502 95 M N 4.066 123.725 119.600 0.098 0.000 2.055 95 M HA 0.325 4.806 4.480 0.000 0.000 0.346 95 M C -0.746 175.652 176.300 0.163 0.000 1.074 95 M CA 0.209 55.543 55.300 0.056 0.000 1.009 95 M CB 0.549 33.102 32.600 -0.079 0.000 1.423 95 M HN 0.530 nan 8.290 nan 0.000 0.410 96 I N 2.004 122.683 120.570 0.183 0.000 2.474 96 I HA 0.318 4.488 4.170 0.000 0.000 0.287 96 I C 0.913 177.256 176.117 0.377 0.000 1.048 96 I CA -0.169 61.276 61.300 0.240 0.000 1.383 96 I CB 1.229 39.317 38.000 0.145 0.000 1.412 96 I HN 0.696 nan 8.210 nan 0.000 0.531 97 G N 3.137 112.133 108.800 0.326 0.000 2.335 97 G HA2 0.313 4.273 3.960 0.000 0.000 0.316 97 G HA3 0.313 4.273 3.960 0.000 0.000 0.316 97 G C -0.697 174.283 174.900 0.133 0.000 1.129 97 G CA -0.155 45.094 45.100 0.249 0.000 0.899 97 G HN 0.660 nan 8.290 nan 0.000 0.448 98 D N 2.664 123.132 120.400 0.115 0.000 3.010 98 D HA 0.269 4.909 4.640 0.000 0.000 0.347 98 D C -0.805 175.534 176.300 0.064 0.000 1.340 98 D CA -1.708 52.346 54.000 0.090 0.000 0.858 98 D CB 1.070 41.938 40.800 0.114 0.000 1.111 98 D HN 0.190 nan 8.370 nan 0.000 0.482 99 P HA -0.200 nan 4.420 nan 0.000 0.218 99 P C 1.293 178.615 177.300 0.037 0.000 1.146 99 P CA 1.295 64.420 63.100 0.042 0.000 0.813 99 P CB -0.053 31.677 31.700 0.051 0.000 0.778 100 T N -5.187 109.392 114.554 0.041 0.000 3.043 100 T HA 0.238 4.588 4.350 0.000 0.000 0.263 100 T C 1.728 176.445 174.700 0.028 0.000 1.094 100 T CA 1.042 63.161 62.100 0.032 0.000 1.127 100 T CB -0.953 67.936 68.868 0.034 0.000 0.905 100 T HN 0.259 nan 8.240 nan 0.000 0.490 101 G N 0.748 109.570 108.800 0.037 0.000 2.176 101 G HA2 -0.225 3.736 3.960 0.000 0.000 0.253 101 G HA3 -0.225 3.736 3.960 0.000 0.000 0.253 101 G C 1.261 176.179 174.900 0.030 0.000 0.979 101 G CA 0.495 45.613 45.100 0.031 0.000 0.641 101 G HN 1.071 nan 8.290 nan 0.000 0.530 102 A N 0.206 123.048 122.820 0.036 0.000 1.892 102 A HA 0.101 4.422 4.320 0.000 0.000 0.218 102 A C 2.391 179.998 177.584 0.038 0.000 1.188 102 A CA 2.068 54.124 52.037 0.032 0.000 0.631 102 A CB -0.423 18.603 19.000 0.044 0.000 0.822 102 A HN 1.052 nan 8.150 nan 0.000 0.447 103 L N -0.690 120.576 121.223 0.073 0.000 2.056 103 L HA -0.151 4.189 4.340 0.000 0.000 0.207 103 L C 2.648 179.633 176.870 0.192 0.000 1.078 103 L CA 2.155 57.049 54.840 0.091 0.000 0.749 103 L CB -0.637 41.449 42.059 0.046 0.000 0.901 103 L HN 0.441 nan 8.230 nan 0.000 0.433 104 T N -0.510 114.138 114.554 0.158 0.000 2.746 104 T HA -0.194 4.156 4.350 0.000 0.000 0.267 104 T C 1.893 176.525 174.700 -0.114 0.000 1.039 104 T CA 1.217 63.301 62.100 -0.027 0.000 1.142 104 T CB -0.174 68.681 68.868 -0.021 0.000 0.866 104 T HN 0.370 nan 8.240 nan 0.000 0.444 105 R N 0.922 121.389 120.500 -0.055 0.000 2.148 105 R HA 0.069 4.409 4.340 0.000 0.000 0.223 105 R C 2.237 178.472 176.300 -0.108 0.000 1.088 105 R CA 0.720 56.775 56.100 -0.074 0.000 0.985 105 R CB -0.239 30.032 30.300 -0.049 0.000 0.880 105 R HN 0.304 nan 8.270 nan 0.000 0.451 106 N N 0.551 119.179 118.700 -0.120 0.000 2.166 106 N HA -0.126 4.614 4.740 0.000 0.000 0.186 106 N C 0.886 176.133 175.510 -0.438 0.000 1.019 106 N CA 1.250 54.146 53.050 -0.258 0.000 0.856 106 N CB -0.140 38.171 38.487 -0.293 0.000 0.993 106 N HN 0.124 nan 8.380 nan 0.000 0.426 107 F N 0.555 120.291 119.950 -0.357 0.000 2.664 107 F HA 0.087 4.614 4.527 0.000 0.000 0.301 107 F C 0.461 176.056 175.800 -0.342 0.000 1.126 107 F CA -0.394 57.285 58.000 -0.535 0.000 1.373 107 F CB -0.328 38.127 39.000 -0.909 0.000 1.042 107 F HN -0.073 nan 8.300 nan 0.000 0.535 108 D N 1.451 121.782 120.400 -0.115 0.000 2.686 108 D HA -0.330 4.310 4.640 0.000 0.000 0.235 108 D C 0.397 176.666 176.300 -0.052 0.000 1.160 108 D CA 0.758 54.719 54.000 -0.064 0.000 0.645 108 D CB -1.310 39.475 40.800 -0.025 0.000 1.039 108 D HN 0.490 nan 8.370 nan 0.000 0.423 109 N N -0.317 118.294 118.700 -0.148 0.000 2.416 109 N HA 0.126 4.867 4.740 0.000 0.000 0.267 109 N C -0.329 175.073 175.510 -0.180 0.000 1.294 109 N CA -0.585 52.345 53.050 -0.199 0.000 0.891 109 N CB 0.122 38.317 38.487 -0.487 0.000 1.238 109 N HN 0.188 nan 8.380 nan 0.000 0.508 110 M N 1.436 120.970 119.600 -0.110 0.000 2.300 110 M HA 0.317 4.797 4.480 0.000 0.000 0.348 110 M C -0.566 175.709 176.300 -0.042 0.000 1.151 110 M CA -0.284 54.973 55.300 -0.073 0.000 1.046 110 M CB 0.868 33.435 32.600 -0.055 0.000 1.647 110 M HN -0.087 nan 8.290 nan 0.000 0.451 111 R N 3.845 124.327 120.500 -0.029 0.000 2.296 111 R HA 0.155 4.495 4.340 0.000 0.000 0.327 111 R C 0.362 176.656 176.300 -0.011 0.000 1.137 111 R CA -0.505 55.586 56.100 -0.014 0.000 1.020 111 R CB 0.227 30.525 30.300 -0.003 0.000 1.110 111 R HN 0.693 nan 8.270 nan 0.000 0.499 112 E N 1.917 122.110 120.200 -0.012 0.000 2.160 112 E HA -0.204 4.146 4.350 0.000 0.000 0.195 112 E C 1.043 177.640 176.600 -0.004 0.000 0.991 112 E CA 1.413 57.807 56.400 -0.009 0.000 0.810 112 E CB 0.124 29.818 29.700 -0.010 0.000 0.742 112 E HN 0.635 nan 8.360 nan 0.000 0.466 113 D N -0.233 120.166 120.400 -0.001 0.000 2.363 113 D HA -0.094 4.546 4.640 0.000 0.000 0.226 113 D C 1.043 177.345 176.300 0.004 0.000 1.020 113 D CA 0.493 54.495 54.000 0.002 0.000 0.892 113 D CB -0.077 40.725 40.800 0.004 0.000 0.900 113 D HN 0.270 nan 8.370 nan 0.000 0.531 114 E N -0.884 119.318 120.200 0.004 0.000 2.474 114 E HA 0.243 4.593 4.350 0.000 0.000 0.215 114 E C 1.071 177.673 176.600 0.003 0.000 0.867 114 E CA 0.310 56.714 56.400 0.006 0.000 1.135 114 E CB 0.876 30.583 29.700 0.011 0.000 1.147 114 E HN 0.261 nan 8.360 nan 0.000 0.534 115 G N 2.029 110.828 108.800 -0.001 0.000 2.147 115 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 115 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 115 G C 0.004 174.901 174.900 -0.004 0.000 1.005 115 G CA 0.469 45.568 45.100 -0.002 0.000 0.713 115 G HN 0.113 nan 8.290 nan 0.000 0.515 116 L N -0.525 120.695 121.223 -0.005 0.000 2.341 116 L HA 0.855 5.196 4.340 0.000 0.000 0.267 116 L C 0.744 177.606 176.870 -0.012 0.000 1.009 116 L CA -0.882 53.953 54.840 -0.007 0.000 0.819 116 L CB 1.963 44.023 42.059 0.001 0.000 1.323 116 L HN 0.241 nan 8.230 nan 0.000 0.425 117 A N 0.637 123.450 122.820 -0.010 0.000 2.322 117 A HA 0.327 4.648 4.320 0.000 0.000 0.269 117 A C -0.376 177.207 177.584 -0.003 0.000 1.094 117 A CA -0.471 51.550 52.037 -0.026 0.000 0.807 117 A CB 0.202 19.231 19.000 0.048 0.000 1.047 117 A HN 0.752 nan 8.150 nan 0.000 0.487 118 D N 0.079 120.459 120.400 -0.035 0.000 2.354 118 D HA 0.142 4.782 4.640 0.000 0.000 0.247 118 D C -0.054 176.262 176.300 0.027 0.000 1.138 118 D CA -0.078 53.920 54.000 -0.003 0.000 0.958 118 D CB 0.676 41.462 40.800 -0.024 0.000 1.144 118 D HN 0.452 nan 8.370 nan 0.000 0.458 119 R N 0.429 120.944 120.500 0.026 0.000 2.441 119 R HA 0.352 4.693 4.340 0.000 0.000 0.300 119 R C -0.865 175.391 176.300 -0.074 0.000 1.284 119 R CA -0.100 56.001 56.100 0.003 0.000 1.069 119 R CB -0.083 30.231 30.300 0.023 0.000 1.087 119 R HN 0.338 nan 8.270 nan 0.000 0.519 120 A N 2.200 124.971 122.820 -0.081 0.000 2.475 120 A HA 0.607 4.927 4.320 0.000 0.000 0.301 120 A C -0.831 176.646 177.584 -0.177 0.000 1.059 120 A CA -0.622 51.322 52.037 -0.155 0.000 0.710 120 A CB 2.119 21.055 19.000 -0.107 0.000 1.288 120 A HN 0.442 nan 8.150 nan 0.000 0.408 121 T N 1.312 115.658 114.554 -0.348 0.000 2.861 121 T HA 0.678 5.028 4.350 0.000 0.000 0.287 121 T C -1.333 173.174 174.700 -0.322 0.000 1.003 121 T CA 0.030 62.019 62.100 -0.185 0.000 0.977 121 T CB 0.544 69.367 68.868 -0.077 0.000 0.996 121 T HN 0.348 nan 8.240 nan 0.000 0.448 122 F N 1.383 121.436 119.950 0.173 0.000 2.507 122 F HA 0.533 5.060 4.527 0.000 0.000 0.328 122 F C -0.159 175.820 175.800 0.298 0.000 1.136 122 F CA -1.105 57.034 58.000 0.232 0.000 0.930 122 F CB 1.520 40.667 39.000 0.245 0.000 1.166 122 F HN 0.186 nan 8.300 nan 0.000 0.436 123 V N 4.686 124.850 119.914 0.416 0.000 2.383 123 V HA 0.486 4.606 4.120 0.000 0.000 0.275 123 V C -0.286 176.073 176.094 0.441 0.000 1.036 123 V CA -0.654 61.893 62.300 0.412 0.000 0.889 123 V CB 1.341 33.375 31.823 0.352 0.000 0.985 123 V HN 0.518 nan 8.190 nan 0.000 0.459 124 V N 4.805 124.983 119.914 0.440 0.000 2.495 124 V HA 0.410 4.530 4.120 0.000 0.000 0.298 124 V C -0.221 175.870 176.094 -0.005 0.000 1.031 124 V CA -0.880 61.591 62.300 0.285 0.000 0.871 124 V CB 2.030 34.091 31.823 0.397 0.000 0.988 124 V HN 1.047 nan 8.190 nan 0.000 0.432 125 D N 5.021 125.196 120.400 -0.375 0.000 2.411 125 D HA 0.316 4.956 4.640 0.000 0.000 0.251 125 D C -2.075 173.794 176.300 -0.719 0.000 1.201 125 D CA -2.070 51.203 54.000 -1.213 0.000 0.996 125 D CB 0.460 40.597 40.800 -1.105 0.000 1.101 125 D HN 0.189 nan 8.370 nan 0.000 0.504 126 P HA -0.136 nan 4.420 nan 0.000 0.220 126 P C 0.619 177.801 177.300 -0.197 0.000 1.144 126 P CA 1.366 64.246 63.100 -0.366 0.000 0.800 126 P CB 0.100 31.625 31.700 -0.292 0.000 0.772 127 Q N -1.826 117.854 119.800 -0.201 0.000 2.403 127 Q HA 0.310 4.650 4.340 0.000 0.000 0.203 127 Q C 1.322 177.273 176.000 -0.080 0.000 0.932 127 Q CA 0.683 56.419 55.803 -0.112 0.000 0.945 127 Q CB -0.702 27.979 28.738 -0.095 0.000 1.045 127 Q HN 0.166 nan 8.270 nan 0.000 0.511 128 G N 0.064 108.817 108.800 -0.079 0.000 2.136 128 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 128 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 128 G C -0.134 174.759 174.900 -0.011 0.000 0.989 128 G CA -0.195 44.897 45.100 -0.013 0.000 0.682 128 G HN 0.231 nan 8.290 nan 0.000 0.522 129 I N 1.135 121.683 120.570 -0.037 0.000 2.365 129 I HA 0.392 4.562 4.170 0.000 0.000 0.291 129 I C 1.134 177.287 176.117 0.059 0.000 1.004 129 I CA -1.599 59.699 61.300 -0.003 0.000 1.311 129 I CB 1.169 39.157 38.000 -0.020 0.000 1.401 129 I HN 0.016 nan 8.210 nan 0.000 0.491 130 I N 6.245 126.883 120.570 0.113 0.000 2.436 130 I HA 0.014 4.184 4.170 0.000 0.000 0.289 130 I C 1.217 177.449 176.117 0.191 0.000 1.083 130 I CA 0.006 61.437 61.300 0.218 0.000 1.372 130 I CB 0.636 38.807 38.000 0.285 0.000 1.408 130 I HN 0.537 nan 8.210 nan 0.000 0.516 131 Q N 5.076 125.012 119.800 0.225 0.000 2.392 131 Q HA 0.367 4.707 4.340 0.000 0.000 0.219 131 Q C 0.138 176.254 176.000 0.194 0.000 0.895 131 Q CA 0.236 56.164 55.803 0.209 0.000 0.929 131 Q CB 1.125 30.031 28.738 0.279 0.000 1.077 131 Q HN 0.762 nan 8.270 nan 0.000 0.532 132 A N 0.529 123.476 122.820 0.212 0.000 2.520 132 A HA 0.764 5.084 4.320 0.000 0.000 0.298 132 A C -1.198 176.446 177.584 0.099 0.000 1.051 132 A CA -0.532 51.593 52.037 0.145 0.000 0.690 132 A CB 1.370 20.454 19.000 0.142 0.000 1.281 132 A HN 0.114 nan 8.150 nan 0.000 0.402 133 I N 0.892 121.463 120.570 0.001 0.000 2.656 133 I HA 0.509 4.679 4.170 0.000 0.000 0.292 133 I C -0.587 175.424 176.117 -0.176 0.000 1.144 133 I CA -0.283 60.906 61.300 -0.184 0.000 1.038 133 I CB 2.425 40.328 38.000 -0.162 0.000 1.244 133 I HN 0.852 nan 8.210 nan 0.000 0.420 134 E N 5.634 125.673 120.200 -0.269 0.000 2.292 134 E HA 0.722 5.073 4.350 0.000 0.000 0.272 134 E C -2.083 174.391 176.600 -0.210 0.000 0.881 134 E CA -0.577 55.723 56.400 -0.167 0.000 0.754 134 E CB 2.809 32.453 29.700 -0.094 0.000 1.201 134 E HN 0.370 nan 8.360 nan 0.000 0.425 135 V N 2.894 122.729 119.914 -0.132 0.000 2.733 135 V HA 0.497 4.617 4.120 0.000 0.000 0.306 135 V C -0.274 175.788 176.094 -0.054 0.000 1.084 135 V CA -0.598 61.637 62.300 -0.107 0.000 0.905 135 V CB 1.793 33.561 31.823 -0.092 0.000 1.010 135 V HN 0.888 nan 8.190 nan 0.000 0.424 136 T N 1.116 115.648 114.554 -0.037 0.000 2.916 136 T HA 0.894 5.244 4.350 0.000 0.000 0.292 136 T C 0.091 174.797 174.700 0.009 0.000 1.064 136 T CA -0.255 61.841 62.100 -0.006 0.000 1.011 136 T CB 2.007 70.880 68.868 0.008 0.000 1.152 136 T HN 1.168 nan 8.240 nan 0.000 0.510 137 A N 0.640 123.472 122.820 0.020 0.000 2.409 137 A HA 0.381 4.701 4.320 0.000 0.000 0.246 137 A C 1.541 179.153 177.584 0.048 0.000 1.099 137 A CA 0.266 52.321 52.037 0.030 0.000 0.789 137 A CB -0.447 18.571 19.000 0.030 0.000 1.053 137 A HN 1.137 nan 8.150 nan 0.000 0.503 138 E N 0.559 120.792 120.200 0.055 0.000 2.070 138 E HA -0.146 4.204 4.350 0.000 0.000 0.197 138 E C 1.644 178.301 176.600 0.095 0.000 1.004 138 E CA 2.327 58.774 56.400 0.078 0.000 0.805 138 E CB -0.588 29.158 29.700 0.077 0.000 0.744 138 E HN 0.726 nan 8.360 nan 0.000 0.451 139 G N -0.298 108.550 108.800 0.081 0.000 3.026 139 G HA2 0.171 4.131 3.960 0.000 0.000 0.208 139 G HA3 0.171 4.131 3.960 0.000 0.000 0.208 139 G C 0.260 175.207 174.900 0.078 0.000 1.169 139 G CA -0.201 44.950 45.100 0.085 0.000 0.788 139 G HN 0.198 nan 8.290 nan 0.000 0.533 140 I N 1.335 121.949 120.570 0.073 0.000 2.362 140 I HA 0.392 4.562 4.170 0.000 0.000 0.289 140 I C 0.763 176.929 176.117 0.080 0.000 0.994 140 I CA -0.947 60.392 61.300 0.066 0.000 1.158 140 I CB 1.872 39.901 38.000 0.048 0.000 1.315 140 I HN 0.007 nan 8.210 nan 0.000 0.451 141 G N 5.564 114.416 108.800 0.088 0.000 2.476 141 G HA2 0.488 4.448 3.960 0.000 0.000 0.269 141 G HA3 0.488 4.448 3.960 0.000 0.000 0.269 141 G C -0.249 174.713 174.900 0.104 0.000 1.195 141 G CA -0.529 44.637 45.100 0.109 0.000 0.843 141 G HN 0.559 nan 8.290 nan 0.000 0.545 142 R N 0.174 120.760 120.500 0.143 0.000 2.532 142 R HA 0.276 4.616 4.340 0.000 0.000 0.272 142 R C -0.843 175.541 176.300 0.140 0.000 1.032 142 R CA -0.610 55.578 56.100 0.147 0.000 1.089 142 R CB 1.217 31.649 30.300 0.220 0.000 1.098 142 R HN 0.459 nan 8.270 nan 0.000 0.526 143 D N 0.910 121.371 120.400 0.102 0.000 2.414 143 D HA 0.197 4.837 4.640 0.000 0.000 0.232 143 D C 0.536 176.859 176.300 0.038 0.000 1.070 143 D CA -0.203 53.838 54.000 0.068 0.000 0.839 143 D CB 1.794 42.620 40.800 0.042 0.000 1.079 143 D HN 0.595 nan 8.370 nan 0.000 0.521 144 A N 3.117 125.946 122.820 0.015 0.000 1.892 144 A HA -0.242 4.079 4.320 0.000 0.000 0.218 144 A C 2.155 179.583 177.584 -0.261 0.000 1.188 144 A CA 2.400 54.375 52.037 -0.103 0.000 0.631 144 A CB -0.693 18.262 19.000 -0.076 0.000 0.822 144 A HN 0.660 nan 8.150 nan 0.000 0.447 145 S N 0.147 115.675 115.700 -0.286 0.000 2.402 145 S HA -0.283 4.187 4.470 0.000 0.000 0.233 145 S C 1.585 176.106 174.600 -0.133 0.000 1.030 145 S CA 1.959 60.001 58.200 -0.263 0.000 1.003 145 S CB -0.662 62.474 63.200 -0.106 0.000 0.813 145 S HN 0.671 nan 8.310 nan 0.000 0.477 146 D N 0.821 121.180 120.400 -0.068 0.000 2.183 146 D HA -0.058 4.582 4.640 0.000 0.000 0.203 146 D C 1.830 178.120 176.300 -0.017 0.000 0.969 146 D CA 0.849 54.834 54.000 -0.025 0.000 0.842 146 D CB -0.371 40.431 40.800 0.004 0.000 0.957 146 D HN 0.361 nan 8.370 nan 0.000 0.484 147 L N 0.282 121.490 121.223 -0.025 0.000 2.017 147 L HA -0.028 4.312 4.340 0.000 0.000 0.208 147 L C 2.142 178.998 176.870 -0.023 0.000 1.073 147 L CA 1.545 56.386 54.840 0.002 0.000 0.745 147 L CB -0.766 41.304 42.059 0.018 0.000 0.894 147 L HN 0.181 nan 8.230 nan 0.000 0.432 148 L N -0.612 120.559 121.223 -0.086 0.000 2.043 148 L HA -0.263 4.077 4.340 0.000 0.000 0.212 148 L C 2.813 179.661 176.870 -0.037 0.000 1.075 148 L CA 1.791 56.581 54.840 -0.084 0.000 0.752 148 L CB -0.654 41.318 42.059 -0.144 0.000 0.891 148 L HN 0.332 nan 8.230 nan 0.000 0.432 149 R N 0.625 121.109 120.500 -0.027 0.000 2.091 149 R HA -0.197 4.143 4.340 0.000 0.000 0.238 149 R C 2.297 178.646 176.300 0.081 0.000 1.136 149 R CA 1.654 57.764 56.100 0.018 0.000 0.959 149 R CB -0.024 30.282 30.300 0.009 0.000 0.856 149 R HN 0.308 nan 8.270 nan 0.000 0.437 150 K N 0.098 120.534 120.400 0.061 0.000 2.057 150 K HA -0.052 4.268 4.320 0.000 0.000 0.206 150 K C 2.124 178.764 176.600 0.067 0.000 1.050 150 K CA 1.362 57.698 56.287 0.081 0.000 0.935 150 K CB -0.074 32.471 32.500 0.074 0.000 0.715 150 K HN 0.221 nan 8.250 nan 0.000 0.439 151 I N 1.434 122.020 120.570 0.027 0.000 2.226 151 I HA -0.321 3.849 4.170 0.000 0.000 0.245 151 I C 2.070 178.104 176.117 -0.139 0.000 1.100 151 I CA 1.479 62.748 61.300 -0.053 0.000 1.374 151 I CB -0.217 37.743 38.000 -0.067 0.000 1.057 151 I HN 0.171 nan 8.210 nan 0.000 0.413 152 K N 0.861 121.247 120.400 -0.024 0.000 2.057 152 K HA -0.112 4.208 4.320 0.000 0.000 0.206 152 K C 2.247 178.972 176.600 0.208 0.000 1.050 152 K CA 1.470 57.796 56.287 0.066 0.000 0.935 152 K CB -0.260 32.317 32.500 0.128 0.000 0.715 152 K HN 0.281 nan 8.250 nan 0.000 0.439 153 A N 1.449 124.421 122.820 0.253 0.000 1.972 153 A HA -0.097 4.223 4.320 0.000 0.000 0.219 153 A C 2.319 179.914 177.584 0.017 0.000 1.169 153 A CA 1.779 53.886 52.037 0.118 0.000 0.635 153 A CB -0.558 18.538 19.000 0.160 0.000 0.810 153 A HN 0.338 nan 8.150 nan 0.000 0.446 154 A N -0.874 121.967 122.820 0.035 0.000 1.897 154 A HA -0.144 4.176 4.320 0.000 0.000 0.215 154 A C 2.106 179.717 177.584 0.044 0.000 1.181 154 A CA 1.454 53.547 52.037 0.093 0.000 0.620 154 A CB -0.477 18.636 19.000 0.189 0.000 0.821 154 A HN 0.607 nan 8.150 nan 0.000 0.443 155 Q N -2.102 117.532 119.800 -0.277 0.000 2.167 155 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 155 Q C 1.899 177.908 176.000 0.015 0.000 0.970 155 Q CA 1.573 57.194 55.803 -0.304 0.000 0.855 155 Q CB -0.268 28.155 28.738 -0.525 0.000 0.911 155 Q HN 0.822 nan 8.270 nan 0.000 0.438 156 Y N 0.996 121.278 120.300 -0.029 0.000 2.070 156 Y HA -0.261 4.289 4.550 0.000 0.000 0.279 156 Y C 2.255 178.210 175.900 0.092 0.000 1.134 156 Y CA 1.763 59.903 58.100 0.067 0.000 1.113 156 Y CB -0.418 37.926 38.460 -0.194 0.000 0.981 156 Y HN 0.014 nan 8.280 nan 0.000 0.487 157 V N -0.832 119.146 119.914 0.107 0.000 2.688 157 V HA -0.223 3.897 4.120 0.000 0.000 0.256 157 V C 2.163 178.269 176.094 0.021 0.000 1.084 157 V CA 1.749 64.078 62.300 0.048 0.000 1.103 157 V CB -1.901 29.951 31.823 0.048 0.000 0.688 157 V HN 0.466 nan 8.190 nan 0.000 0.480 158 A N 0.322 123.183 122.820 0.068 0.000 2.014 158 A HA 0.434 4.754 4.320 0.000 0.000 0.218 158 A C 2.235 179.795 177.584 -0.040 0.000 1.163 158 A CA 1.461 53.553 52.037 0.093 0.000 0.652 158 A CB -0.545 18.641 19.000 0.309 0.000 0.808 158 A HN 1.030 nan 8.150 nan 0.000 0.449 159 A N -1.725 120.975 122.820 -0.200 0.000 2.348 159 A HA 0.281 4.601 4.320 0.000 0.000 0.224 159 A C 0.490 177.579 177.584 -0.825 0.000 1.227 159 A CA -0.115 51.649 52.037 -0.455 0.000 0.885 159 A CB -0.059 18.627 19.000 -0.523 0.000 0.933 159 A HN 0.493 nan 8.150 nan 0.000 0.506 160 H N -0.085 118.830 119.070 -0.257 0.000 2.616 160 H HA 0.219 4.775 4.556 0.000 0.000 0.229 160 H C -2.973 172.274 175.328 -0.134 0.000 1.418 160 H CA -1.939 53.953 56.048 -0.259 0.000 1.248 160 H CB -0.239 29.209 29.762 -0.523 0.000 1.822 160 H HN 0.195 nan 8.280 nan 0.000 0.522 161 P HA -0.034 nan 4.420 nan 0.000 0.264 161 P C 1.265 178.575 177.300 0.016 0.000 1.179 161 P CA 1.877 64.975 63.100 -0.004 0.000 0.763 161 P CB 0.658 32.350 31.700 -0.014 0.000 0.806 162 G N 1.364 110.174 108.800 0.017 0.000 2.241 162 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 162 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 162 G C -0.017 174.899 174.900 0.027 0.000 0.998 162 G CA -0.197 44.915 45.100 0.020 0.000 0.621 162 G HN 0.565 nan 8.290 nan 0.000 0.519 163 E N -0.011 120.212 120.200 0.038 0.000 2.191 163 E HA 0.584 4.934 4.350 0.000 0.000 0.274 163 E C -0.043 176.573 176.600 0.026 0.000 0.948 163 E CA -0.404 56.024 56.400 0.046 0.000 0.802 163 E CB 2.671 32.427 29.700 0.094 0.000 1.137 163 E HN 0.786 nan 8.360 nan 0.000 0.397 164 V N -0.899 119.009 119.914 -0.011 0.000 2.735 164 V HA 0.471 4.591 4.120 0.000 0.000 0.310 164 V C -0.430 175.570 176.094 -0.157 0.000 1.061 164 V CA -1.097 61.169 62.300 -0.057 0.000 0.913 164 V CB 1.339 33.145 31.823 -0.029 0.000 1.005 164 V HN 0.769 nan 8.190 nan 0.000 0.428 165 C N 5.844 124.982 119.300 -0.271 0.000 2.464 165 C HA 0.556 5.017 4.460 0.000 0.000 0.370 165 C C -1.310 173.601 174.990 -0.131 0.000 1.267 165 C CA -0.276 58.469 59.018 -0.455 0.000 1.781 165 C CB -0.437 26.879 27.740 -0.706 0.000 2.431 165 C HN 0.847 nan 8.230 nan 0.000 0.556 166 P HA 0.286 nan 4.420 nan 0.000 0.282 166 P C -0.301 177.056 177.300 0.096 0.000 1.286 166 P CA -0.238 62.891 63.100 0.049 0.000 0.777 166 P CB 0.424 32.168 31.700 0.073 0.000 1.184 167 A N 0.156 123.021 122.820 0.075 0.000 2.462 167 A HA 0.214 4.534 4.320 0.000 0.000 0.243 167 A C 0.479 178.116 177.584 0.089 0.000 1.076 167 A CA 0.196 52.277 52.037 0.073 0.000 0.773 167 A CB -0.756 18.271 19.000 0.046 0.000 1.010 167 A HN 0.629 nan 8.150 nan 0.000 0.493 168 K N -0.728 119.723 120.400 0.085 0.000 3.547 168 K HA -0.196 4.124 4.320 0.000 0.000 0.309 168 K C -0.212 176.427 176.600 0.064 0.000 1.324 168 K CA 1.307 57.627 56.287 0.056 0.000 0.988 168 K CB -2.006 30.506 32.500 0.020 0.000 1.261 168 K HN 0.778 nan 8.250 nan 0.000 0.444 169 W N 2.541 123.807 121.300 -0.057 0.000 2.293 169 W HA 0.064 4.724 4.660 0.000 0.000 0.342 169 W C 0.138 176.598 176.519 -0.098 0.000 1.274 169 W CA 0.945 58.235 57.345 -0.091 0.000 1.290 169 W CB 0.470 29.862 29.460 -0.114 0.000 1.176 169 W HN -0.040 nan 8.180 nan 0.000 0.570 170 K N 3.936 123.630 120.400 -1.176 0.000 2.508 170 K HA 0.126 4.446 4.320 0.000 0.000 0.260 170 K C -0.961 174.580 176.600 -1.765 0.000 0.949 170 K CA -1.079 54.539 56.287 -1.114 0.000 0.834 170 K CB 1.974 34.149 32.500 -0.540 0.000 1.365 170 K HN 0.407 nan 8.250 nan 0.000 0.437 171 E N 0.419 119.882 120.200 -1.228 0.000 2.694 171 E HA 0.005 4.355 4.350 0.000 0.000 0.250 171 E C 0.588 176.879 176.600 -0.516 0.000 0.963 171 E CA 0.924 56.861 56.400 -0.773 0.000 0.949 171 E CB 0.018 29.556 29.700 -0.270 0.000 0.911 171 E HN 0.870 nan 8.360 nan 0.000 0.500 172 G N 3.067 111.638 108.800 -0.383 0.000 2.135 172 G HA2 -0.212 3.749 3.960 0.000 0.000 0.183 172 G HA3 -0.212 3.749 3.960 0.000 0.000 0.183 172 G C -0.161 174.600 174.900 -0.231 0.000 1.004 172 G CA -0.377 44.594 45.100 -0.216 0.000 0.677 172 G HN 0.512 nan 8.290 nan 0.000 0.512 173 E N -0.614 119.399 120.200 -0.311 0.000 2.359 173 E HA 0.683 5.033 4.350 0.000 0.000 0.266 173 E C 0.312 176.944 176.600 0.053 0.000 0.920 173 E CA -0.651 55.632 56.400 -0.194 0.000 0.788 173 E CB 1.811 31.288 29.700 -0.371 0.000 1.279 173 E HN 0.705 nan 8.360 nan 0.000 0.438 174 A N 1.583 124.441 122.820 0.063 0.000 2.515 174 A HA 0.215 4.535 4.320 0.000 0.000 0.263 174 A C 0.436 178.116 177.584 0.160 0.000 1.096 174 A CA 0.052 52.148 52.037 0.098 0.000 0.769 174 A CB -0.603 18.429 19.000 0.054 0.000 1.040 174 A HN 0.539 nan 8.150 nan 0.000 0.505 175 T N 1.094 115.718 114.554 0.117 0.000 2.897 175 T HA 0.689 5.039 4.350 0.000 0.000 0.278 175 T C 0.023 174.737 174.700 0.024 0.000 0.981 175 T CA -0.759 61.353 62.100 0.021 0.000 0.973 175 T CB 0.615 69.446 68.868 -0.062 0.000 1.092 175 T HN 0.397 nan 8.240 nan 0.000 0.543 176 L N 0.638 121.858 121.223 -0.004 0.000 2.334 176 L HA 0.668 5.008 4.340 0.000 0.000 0.275 176 L C 0.090 176.968 176.870 0.014 0.000 1.036 176 L CA -1.319 53.526 54.840 0.010 0.000 0.807 176 L CB 1.728 43.789 42.059 0.004 0.000 1.231 176 L HN 0.957 nan 8.230 nan 0.000 0.438 177 A N 3.490 126.322 122.820 0.019 0.000 2.842 177 A HA 0.618 4.939 4.320 0.000 0.000 0.339 177 A C -2.408 175.186 177.584 0.016 0.000 1.177 177 A CA -1.352 50.698 52.037 0.021 0.000 0.797 177 A CB -0.163 18.852 19.000 0.026 0.000 1.094 177 A HN 0.411 nan 8.150 nan 0.000 0.474 178 P HA 0.186 nan 4.420 nan 0.000 0.264 178 P C 0.233 177.540 177.300 0.012 0.000 1.179 178 P CA 0.832 63.939 63.100 0.012 0.000 0.763 178 P CB 0.613 32.319 31.700 0.010 0.000 0.806 179 S N 0.906 116.612 115.700 0.011 0.000 2.636 179 S HA 0.192 4.662 4.470 0.000 0.000 0.266 179 S C 0.229 174.834 174.600 0.009 0.000 1.147 179 S CA -0.924 57.282 58.200 0.010 0.000 0.815 179 S CB 0.395 63.601 63.200 0.011 0.000 1.119 179 S HN 0.334 nan 8.310 nan 0.000 0.470 180 L N 0.368 121.596 121.223 0.008 0.000 2.362 180 L HA 0.094 4.434 4.340 0.000 0.000 0.219 180 L C 1.448 178.323 176.870 0.007 0.000 1.134 180 L CA 1.545 56.389 54.840 0.007 0.000 0.807 180 L CB -0.309 41.753 42.059 0.007 0.000 0.927 180 L HN 0.802 nan 8.230 nan 0.000 0.447 181 D N -0.388 120.017 120.400 0.008 0.000 2.249 181 D HA -0.023 4.617 4.640 0.000 0.000 0.205 181 D C 1.957 178.262 176.300 0.009 0.000 0.962 181 D CA 0.809 54.814 54.000 0.008 0.000 0.860 181 D CB 0.326 41.131 40.800 0.008 0.000 0.955 181 D HN 0.394 nan 8.370 nan 0.000 0.505 182 L N 0.800 122.028 121.223 0.009 0.000 2.591 182 L HA 0.076 4.417 4.340 0.000 0.000 0.228 182 L C 0.384 177.259 176.870 0.009 0.000 1.133 182 L CA -0.082 54.764 54.840 0.010 0.000 0.880 182 L CB 0.657 42.722 42.059 0.011 0.000 1.033 182 L HN -0.251 nan 8.230 nan 0.000 0.450 183 V N 1.383 121.302 119.914 0.008 0.000 2.390 183 V HA 0.248 4.368 4.120 0.000 0.000 0.260 183 V C 1.247 177.345 176.094 0.008 0.000 1.043 183 V CA 1.040 63.345 62.300 0.008 0.000 1.047 183 V CB -0.020 31.807 31.823 0.007 0.000 1.066 183 V HN 0.648 nan 8.190 nan 0.000 0.481 184 G N 4.410 113.215 108.800 0.008 0.000 2.254 184 G HA2 -0.245 3.715 3.960 0.000 0.000 0.225 184 G HA3 -0.245 3.715 3.960 0.000 0.000 0.225 184 G C 1.039 175.944 174.900 0.008 0.000 1.003 184 G CA 0.359 45.464 45.100 0.007 0.000 0.622 184 G HN 0.566 nan 8.290 nan 0.000 0.507 185 K N 0.426 120.831 120.400 0.008 0.000 1.965 185 K HA 0.146 4.466 4.320 0.000 0.000 0.214 185 K C 1.794 178.400 176.600 0.009 0.000 1.046 185 K CA 1.154 57.446 56.287 0.008 0.000 0.944 185 K CB -0.278 32.228 32.500 0.009 0.000 0.726 185 K HN 0.545 nan 8.250 nan 0.000 0.441 186 I N 0.000 120.576 120.570 0.010 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.307 61.300 0.011 0.000 1.566 186 I CB 0.000 38.008 38.000 0.013 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494