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 1yf1_1_G DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFVHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVC 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 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.235 63.200 0.058 0.000 0.593 2 L N 0.566 121.842 121.223 0.088 0.000 2.509 2 L HA 0.414 4.754 4.340 0.000 0.000 0.222 2 L C 0.829 177.769 176.870 0.116 0.000 1.123 2 L CA 0.069 54.963 54.840 0.090 0.000 0.856 2 L CB -0.222 41.919 42.059 0.136 0.000 0.985 2 L HN 0.586 nan 8.230 nan 0.000 0.456 3 I N 1.260 121.905 120.570 0.125 0.000 2.880 3 I HA -0.202 3.968 4.170 0.000 0.000 0.296 3 I C 1.376 177.546 176.117 0.087 0.000 1.220 3 I CA 0.733 62.106 61.300 0.121 0.000 1.435 3 I CB -0.171 37.885 38.000 0.093 0.000 1.339 3 I HN 0.325 nan 8.210 nan 0.000 0.583 4 N N 2.668 121.424 118.700 0.093 0.000 2.741 4 N HA -0.201 4.539 4.740 0.000 0.000 0.251 4 N C -0.320 175.212 175.510 0.038 0.000 1.112 4 N CA 0.995 54.083 53.050 0.064 0.000 0.750 4 N CB -0.681 37.837 38.487 0.052 0.000 1.119 4 N HN 0.902 nan 8.380 nan 0.000 0.561 5 T N -2.280 112.293 114.554 0.032 0.000 2.949 5 T HA 0.514 4.864 4.350 0.000 0.000 0.287 5 T C 0.016 174.703 174.700 -0.022 0.000 1.034 5 T CA -0.844 61.252 62.100 -0.007 0.000 1.018 5 T CB 2.830 71.678 68.868 -0.033 0.000 1.135 5 T HN 0.273 nan 8.240 nan 0.000 0.532 6 K N 1.276 121.646 120.400 -0.049 0.000 2.174 6 K HA 0.494 4.814 4.320 0.000 0.000 0.275 6 K C 0.493 177.020 176.600 -0.122 0.000 1.015 6 K CA -1.097 55.155 56.287 -0.058 0.000 0.933 6 K CB 0.492 32.963 32.500 -0.049 0.000 1.025 6 K HN 0.736 nan 8.250 nan 0.000 0.463 7 I N 0.058 120.553 120.570 -0.126 0.000 2.836 7 I HA 0.133 4.303 4.170 0.000 0.000 0.285 7 I C -0.417 175.571 176.117 -0.216 0.000 1.174 7 I CA -0.371 60.762 61.300 -0.278 0.000 1.405 7 I CB 0.599 38.467 38.000 -0.221 0.000 1.385 7 I HN 0.461 nan 8.210 nan 0.000 0.594 8 K N 4.272 124.487 120.400 -0.309 0.000 2.118 8 K HA 0.444 4.764 4.320 0.000 0.000 0.264 8 K C -2.329 174.245 176.600 -0.044 0.000 1.000 8 K CA -1.469 54.712 56.287 -0.178 0.000 0.929 8 K CB 0.382 32.751 32.500 -0.218 0.000 1.021 8 K HN 0.444 nan 8.250 nan 0.000 0.463 9 P HA 0.031 nan 4.420 nan 0.000 0.269 9 P C -1.052 176.311 177.300 0.104 0.000 1.215 9 P CA 0.053 63.152 63.100 -0.001 0.000 0.780 9 P CB 0.286 31.956 31.700 -0.050 0.000 0.898 10 F N -1.304 118.611 119.950 -0.059 0.000 2.713 10 F HA 0.733 5.260 4.527 0.000 0.000 0.311 10 F C -1.406 174.382 175.800 -0.019 0.000 1.141 10 F CA -1.200 56.777 58.000 -0.038 0.000 0.939 10 F CB 1.926 40.908 39.000 -0.030 0.000 1.325 10 F HN 0.131 nan 8.300 nan 0.000 0.453 11 K N 2.398 122.866 120.400 0.113 0.000 2.695 11 K HA 0.509 4.829 4.320 0.000 0.000 0.255 11 K C -2.192 174.493 176.600 0.141 0.000 1.016 11 K CA -0.450 55.838 56.287 0.002 0.000 0.928 11 K CB 1.163 33.631 32.500 -0.053 0.000 1.235 11 K HN 0.908 nan 8.250 nan 0.000 0.467 12 N N 1.291 120.108 118.700 0.195 0.000 2.405 12 N HA 0.340 5.080 4.740 0.000 0.000 0.285 12 N C -1.478 174.058 175.510 0.043 0.000 1.262 12 N CA -0.809 52.328 53.050 0.145 0.000 0.773 12 N CB 1.548 40.163 38.487 0.214 0.000 1.490 12 N HN 0.364 nan 8.380 nan 0.000 0.486 13 Q N 0.493 120.263 119.800 -0.052 0.000 2.230 13 Q HA 0.793 5.133 4.340 0.000 0.000 0.248 13 Q C -0.819 175.124 176.000 -0.095 0.000 0.915 13 Q CA -0.545 55.103 55.803 -0.258 0.000 0.900 13 Q CB 1.763 30.040 28.738 -0.769 0.000 1.229 13 Q HN 0.707 nan 8.270 nan 0.000 0.439 14 A N 1.366 124.150 122.820 -0.060 0.000 2.564 14 A HA 0.774 5.094 4.320 0.000 0.000 0.288 14 A C -1.858 175.893 177.584 0.279 0.000 1.164 14 A CA -0.616 51.522 52.037 0.169 0.000 0.712 14 A CB 1.430 20.547 19.000 0.195 0.000 1.303 14 A HN 0.541 nan 8.150 nan 0.000 0.418 15 F N 0.658 120.734 119.950 0.210 0.000 2.477 15 F HA 0.693 5.220 4.527 0.000 0.000 0.335 15 F C -0.330 175.513 175.800 0.073 0.000 1.130 15 F CA -0.350 57.808 58.000 0.263 0.000 0.948 15 F CB 1.443 40.637 39.000 0.323 0.000 1.154 15 F HN 0.505 nan 8.300 nan 0.000 0.439 16 K N 5.508 125.563 120.400 -0.575 0.000 2.507 16 K HA 0.290 4.610 4.320 0.000 0.000 0.252 16 K C -0.697 175.458 176.600 -0.742 0.000 0.943 16 K CA -0.620 55.340 56.287 -0.545 0.000 0.808 16 K CB 0.815 33.191 32.500 -0.207 0.000 1.142 16 K HN 0.769 nan 8.250 nan 0.000 0.426 17 N N 3.146 121.382 118.700 -0.773 0.000 2.684 17 N HA -0.247 4.493 4.740 0.000 0.000 0.284 17 N C 0.618 175.836 175.510 -0.487 0.000 1.067 17 N CA 1.646 54.379 53.050 -0.529 0.000 0.791 17 N CB -0.747 37.580 38.487 -0.266 0.000 0.934 17 N HN 1.131 nan 8.380 nan 0.000 0.566 18 G N -0.207 108.218 108.800 -0.625 0.000 2.304 18 G HA2 -0.359 3.601 3.960 0.000 0.000 0.252 18 G HA3 -0.359 3.601 3.960 0.000 0.000 0.252 18 G C -0.002 174.780 174.900 -0.197 0.000 1.014 18 G CA 1.163 46.147 45.100 -0.194 0.000 0.619 18 G HN 0.842 nan 8.290 nan 0.000 0.525 19 E N -0.394 119.583 120.200 -0.371 0.000 2.320 19 E HA 0.747 5.097 4.350 0.000 0.000 0.264 19 E C -0.948 175.644 176.600 -0.013 0.000 0.923 19 E CA -1.409 54.869 56.400 -0.203 0.000 0.796 19 E CB 1.178 30.804 29.700 -0.124 0.000 1.262 19 E HN 0.009 nan 8.360 nan 0.000 0.428 20 F N 1.247 121.232 119.950 0.059 0.000 2.394 20 F HA 0.470 4.997 4.527 0.000 0.000 0.340 20 F C 0.489 176.276 175.800 -0.022 0.000 1.105 20 F CA -1.310 56.721 58.000 0.052 0.000 1.124 20 F CB 0.715 39.747 39.000 0.053 0.000 1.145 20 F HN 0.468 nan 8.300 nan 0.000 0.505 21 I N -1.019 119.645 120.570 0.157 0.000 3.239 21 I HA 0.696 4.866 4.170 0.000 0.000 0.314 21 I C -1.265 174.864 176.117 0.019 0.000 1.126 21 I CA -1.106 60.237 61.300 0.071 0.000 0.973 21 I CB 2.586 40.624 38.000 0.064 0.000 1.252 21 I HN 0.533 nan 8.210 nan 0.000 0.463 22 E N 2.072 122.282 120.200 0.016 0.000 2.199 22 E HA 0.625 4.975 4.350 0.000 0.000 0.265 22 E C -1.847 174.765 176.600 0.020 0.000 0.882 22 E CA -0.713 55.684 56.400 -0.005 0.000 0.759 22 E CB 2.253 31.936 29.700 -0.029 0.000 1.148 22 E HN 0.570 nan 8.360 nan 0.000 0.412 23 V N 3.240 123.182 119.914 0.046 0.000 2.667 23 V HA 0.620 4.740 4.120 0.000 0.000 0.308 23 V C 0.239 176.242 176.094 -0.151 0.000 1.048 23 V CA -0.408 61.915 62.300 0.038 0.000 0.928 23 V CB 1.545 33.464 31.823 0.160 0.000 1.004 23 V HN 0.921 nan 8.190 nan 0.000 0.444 24 T N -1.010 113.296 114.554 -0.415 0.000 2.812 24 T HA 0.363 4.713 4.350 0.000 0.000 0.294 24 T C 0.675 174.775 174.700 -1.000 0.000 1.159 24 T CA -0.189 61.375 62.100 -0.892 0.000 1.008 24 T CB 1.983 70.591 68.868 -0.434 0.000 1.289 24 T HN 0.691 nan 8.240 nan 0.000 0.514 25 E N 0.811 120.402 120.200 -1.014 0.000 2.265 25 E HA -0.135 4.215 4.350 0.000 0.000 0.196 25 E C 1.212 177.733 176.600 -0.131 0.000 0.996 25 E CA 0.917 57.116 56.400 -0.335 0.000 0.832 25 E CB -0.258 29.365 29.700 -0.128 0.000 0.756 25 E HN 0.581 nan 8.360 nan 0.000 0.491 26 K N 1.118 121.412 120.400 -0.176 0.000 2.057 26 K HA -0.115 4.205 4.320 0.000 0.000 0.207 26 K C 1.538 178.122 176.600 -0.027 0.000 1.049 26 K CA 1.398 57.636 56.287 -0.082 0.000 0.931 26 K CB -0.307 32.140 32.500 -0.088 0.000 0.714 26 K HN 0.218 nan 8.250 nan 0.000 0.440 27 D N 0.178 120.559 120.400 -0.032 0.000 2.309 27 D HA -0.098 4.542 4.640 0.000 0.000 0.212 27 D C 1.739 178.121 176.300 0.136 0.000 0.968 27 D CA 1.368 55.400 54.000 0.054 0.000 0.882 27 D CB -0.111 40.731 40.800 0.070 0.000 0.918 27 D HN 0.417 nan 8.370 nan 0.000 0.503 28 T N -2.530 112.107 114.554 0.139 0.000 3.037 28 T HA 0.057 4.407 4.350 0.000 0.000 0.251 28 T C 0.752 175.536 174.700 0.139 0.000 1.079 28 T CA -0.306 61.926 62.100 0.220 0.000 1.067 28 T CB 0.121 69.193 68.868 0.341 0.000 0.948 28 T HN -0.107 nan 8.240 nan 0.000 0.496 29 E N 1.166 121.413 120.200 0.079 0.000 2.480 29 E HA 0.383 4.733 4.350 0.000 0.000 0.258 29 E C 1.253 177.870 176.600 0.028 0.000 0.984 29 E CA 0.998 57.420 56.400 0.037 0.000 0.930 29 E CB -0.039 29.669 29.700 0.013 0.000 0.936 29 E HN 0.568 nan 8.360 nan 0.000 0.466 30 G N 3.284 112.082 108.800 -0.003 0.000 2.179 30 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 30 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 30 G C 0.208 175.113 174.900 0.009 0.000 0.977 30 G CA 0.229 45.325 45.100 -0.008 0.000 0.641 30 G HN 0.470 nan 8.290 nan 0.000 0.533 31 R N -1.719 118.797 120.500 0.026 0.000 2.919 31 R HA 0.610 4.950 4.340 0.000 0.000 0.260 31 R C -0.964 175.371 176.300 0.059 0.000 1.067 31 R CA -0.917 55.238 56.100 0.091 0.000 1.003 31 R CB 1.039 31.425 30.300 0.143 0.000 1.192 31 R HN 0.111 nan 8.270 nan 0.000 0.488 32 W N 0.412 121.767 121.300 0.091 0.000 2.390 32 W HA 0.364 5.024 4.660 0.000 0.000 0.312 32 W C -0.294 176.289 176.519 0.106 0.000 1.123 32 W CA 0.123 57.529 57.345 0.102 0.000 1.202 32 W CB 1.837 31.338 29.460 0.068 0.000 1.251 32 W HN 0.366 nan 8.180 nan 0.000 0.511 33 S N 1.411 117.335 115.700 0.372 0.000 2.599 33 S HA 0.744 5.214 4.470 0.000 0.000 0.294 33 S C -1.246 173.506 174.600 0.254 0.000 1.094 33 S CA -0.918 57.443 58.200 0.269 0.000 0.931 33 S CB 1.996 65.398 63.200 0.337 0.000 1.093 33 S HN 0.134 nan 8.310 nan 0.000 0.488 34 V N 2.354 122.306 119.914 0.063 0.000 2.482 34 V HA 0.451 4.571 4.120 0.000 0.000 0.295 34 V C -1.616 174.448 176.094 -0.050 0.000 1.026 34 V CA -0.494 61.868 62.300 0.104 0.000 0.856 34 V CB 0.951 32.809 31.823 0.058 0.000 1.001 34 V HN 0.844 nan 8.190 nan 0.000 0.424 35 F N 5.144 125.193 119.950 0.163 0.000 2.334 35 F HA 0.463 4.990 4.527 0.000 0.000 0.367 35 F C -0.145 175.677 175.800 0.036 0.000 1.115 35 F CA -0.393 57.596 58.000 -0.019 0.000 1.116 35 F CB 1.052 39.865 39.000 -0.311 0.000 1.230 35 F HN 0.440 nan 8.300 nan 0.000 0.484 36 F N 5.230 125.151 119.950 -0.048 0.000 2.335 36 F HA 0.465 4.992 4.527 0.000 0.000 0.365 36 F C -0.856 174.987 175.800 0.073 0.000 1.122 36 F CA -0.846 57.176 58.000 0.037 0.000 1.151 36 F CB 0.057 39.032 39.000 -0.042 0.000 1.282 36 F HN 0.184 nan 8.300 nan 0.000 0.513 37 F N 5.868 125.829 119.950 0.018 0.000 2.385 37 F HA 0.429 4.956 4.527 0.000 0.000 0.336 37 F C -0.389 175.497 175.800 0.144 0.000 1.100 37 F CA -0.366 57.691 58.000 0.094 0.000 1.116 37 F CB 0.895 39.909 39.000 0.023 0.000 1.166 37 F HN 0.448 nan 8.300 nan 0.000 0.511 38 Y N 1.116 121.587 120.300 0.284 0.000 2.625 38 Y HA 0.538 5.088 4.550 0.000 0.000 0.338 38 Y C -2.758 173.256 175.900 0.190 0.000 1.123 38 Y CA -2.645 55.585 58.100 0.216 0.000 1.046 38 Y CB 0.853 39.492 38.460 0.298 0.000 1.299 38 Y HN 0.209 nan 8.280 nan 0.000 0.464 39 P HA 0.130 nan 4.420 nan 0.000 0.213 39 P C -0.478 176.787 177.300 -0.057 0.000 1.170 39 P CA 2.160 65.278 63.100 0.031 0.000 0.889 39 P CB 0.230 31.975 31.700 0.076 0.000 0.782 40 A N -1.446 121.391 122.820 0.030 0.000 2.589 40 A HA 0.471 4.791 4.320 0.000 0.000 0.296 40 A C -1.458 176.047 177.584 -0.132 0.000 1.062 40 A CA -0.623 51.375 52.037 -0.064 0.000 0.686 40 A CB 0.575 19.527 19.000 -0.081 0.000 1.282 40 A HN -0.152 nan 8.150 nan 0.000 0.404 41 D N -0.086 120.095 120.400 -0.364 0.000 2.377 41 D HA 0.533 5.173 4.640 0.000 0.000 0.245 41 D C 0.433 176.229 176.300 -0.840 0.000 1.196 41 D CA 0.226 53.453 54.000 -1.288 0.000 0.962 41 D CB -0.102 40.049 40.800 -1.082 0.000 1.127 41 D HN 0.543 nan 8.370 nan 0.000 0.471 42 F N -2.133 117.066 119.950 -1.253 0.000 3.093 42 F HA -0.290 4.237 4.527 0.000 0.000 0.283 42 F C 1.272 176.921 175.800 -0.252 0.000 0.848 42 F CA 0.712 58.459 58.000 -0.423 0.000 1.059 42 F CB -2.157 36.666 39.000 -0.294 0.000 1.191 42 F HN 0.315 nan 8.300 nan 0.000 0.514 43 T N -3.242 111.252 114.554 -0.099 0.000 2.814 43 T HA 0.419 4.769 4.350 0.000 0.000 0.284 43 T C 0.873 175.566 174.700 -0.011 0.000 0.998 43 T CA -0.274 61.703 62.100 -0.205 0.000 0.935 43 T CB 0.625 69.425 68.868 -0.114 0.000 1.167 43 T HN -0.045 nan 8.240 nan 0.000 0.545 44 F N -0.267 119.754 119.950 0.118 0.000 2.664 44 F HA 0.293 4.820 4.527 0.000 0.000 0.296 44 F C 1.241 177.111 175.800 0.117 0.000 1.125 44 F CA -1.056 57.013 58.000 0.115 0.000 1.444 44 F CB -0.979 38.072 39.000 0.085 0.000 1.114 44 F HN 0.186 nan 8.300 nan 0.000 0.576 45 V N 0.369 120.441 119.914 0.264 0.000 2.901 45 V HA -0.180 3.940 4.120 0.000 0.000 0.307 45 V C 0.760 176.976 176.094 0.203 0.000 1.084 45 V CA -0.940 61.481 62.300 0.202 0.000 1.184 45 V CB 0.296 32.221 31.823 0.170 0.000 0.941 45 V HN 0.181 nan 8.190 nan 0.000 0.493 46 C N 6.550 125.942 119.300 0.154 0.000 2.632 46 C HA 0.228 4.688 4.460 0.000 0.000 0.415 46 C C -0.919 174.137 174.990 0.111 0.000 1.332 46 C CA -0.704 58.386 59.018 0.120 0.000 1.874 46 C CB 0.232 28.020 27.740 0.081 0.000 2.596 46 C HN 0.794 nan 8.230 nan 0.000 0.590 47 P HA 0.065 nan 4.420 nan 0.000 0.259 47 P C 1.130 178.412 177.300 -0.030 0.000 1.480 47 P CA 0.419 63.525 63.100 0.010 0.000 0.842 47 P CB -0.153 31.459 31.700 -0.146 0.000 1.513 48 T N -0.360 114.203 114.554 0.015 0.000 2.620 48 T HA -0.260 4.090 4.350 0.000 0.000 0.267 48 T C 1.537 176.238 174.700 0.002 0.000 1.044 48 T CA 1.640 63.746 62.100 0.009 0.000 1.161 48 T CB -0.470 68.420 68.868 0.037 0.000 0.862 48 T HN 0.409 nan 8.240 nan 0.000 0.438 49 E N 0.712 120.941 120.200 0.047 0.000 2.031 49 E HA -0.065 4.285 4.350 0.000 0.000 0.193 49 E C 2.355 178.877 176.600 -0.130 0.000 0.994 49 E CA 0.998 57.446 56.400 0.080 0.000 0.800 49 E CB -0.360 29.532 29.700 0.320 0.000 0.752 49 E HN 0.412 nan 8.360 nan 0.000 0.447 50 L N 0.430 121.542 121.223 -0.185 0.000 2.131 50 L HA -0.108 4.232 4.340 0.000 0.000 0.210 50 L C 2.534 179.272 176.870 -0.220 0.000 1.092 50 L CA 1.084 55.725 54.840 -0.332 0.000 0.759 50 L CB -0.548 41.313 42.059 -0.330 0.000 0.903 50 L HN 0.242 nan 8.230 nan 0.000 0.435 51 G N -0.561 108.138 108.800 -0.169 0.000 2.402 51 G HA2 -0.303 3.658 3.960 0.000 0.000 0.216 51 G HA3 -0.303 3.658 3.960 0.000 0.000 0.216 51 G C 1.235 176.098 174.900 -0.062 0.000 1.162 51 G CA 0.862 45.887 45.100 -0.125 0.000 0.777 51 G HN 0.323 nan 8.290 nan 0.000 0.539 52 D N 0.087 120.457 120.400 -0.049 0.000 2.144 52 D HA -0.091 4.549 4.640 0.000 0.000 0.199 52 D C 2.599 178.905 176.300 0.010 0.000 0.984 52 D CA 0.701 54.706 54.000 0.007 0.000 0.834 52 D CB -0.148 40.642 40.800 -0.017 0.000 0.955 52 D HN 0.156 nan 8.370 nan 0.000 0.465 53 V N 0.735 120.577 119.914 -0.119 0.000 2.307 53 V HA -0.190 3.930 4.120 0.000 0.000 0.245 53 V C 2.633 178.774 176.094 0.079 0.000 1.045 53 V CA 1.682 63.904 62.300 -0.129 0.000 1.024 53 V CB -0.945 30.614 31.823 -0.440 0.000 0.651 53 V HN 0.309 nan 8.190 nan 0.000 0.449 54 A N 0.090 122.962 122.820 0.087 0.000 1.917 54 A HA -0.303 4.017 4.320 0.000 0.000 0.219 54 A C 1.963 179.618 177.584 0.118 0.000 1.182 54 A CA 2.251 54.347 52.037 0.099 0.000 0.633 54 A CB -0.687 18.276 19.000 -0.063 0.000 0.819 54 A HN 0.572 nan 8.150 nan 0.000 0.448 55 D N -0.902 119.558 120.400 0.100 0.000 2.144 55 D HA -0.118 4.522 4.640 0.000 0.000 0.199 55 D C 1.221 177.554 176.300 0.055 0.000 0.984 55 D CA 1.443 55.483 54.000 0.066 0.000 0.834 55 D CB -0.472 40.364 40.800 0.059 0.000 0.955 55 D HN 0.670 nan 8.370 nan 0.000 0.465 56 H N -1.288 117.804 119.070 0.038 0.000 2.533 56 H HA 0.059 4.615 4.556 0.000 0.000 0.271 56 H C 1.093 176.458 175.328 0.061 0.000 1.000 56 H CA -0.096 55.968 56.048 0.026 0.000 1.149 56 H CB -0.135 29.627 29.762 -0.000 0.000 1.375 56 H HN 0.116 nan 8.280 nan 0.000 0.582 57 Y N 1.429 121.768 120.300 0.064 0.000 2.224 57 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 57 Y C 2.298 178.202 175.900 0.006 0.000 1.146 57 Y CA 1.396 59.520 58.100 0.040 0.000 1.182 57 Y CB 0.199 38.706 38.460 0.077 0.000 0.983 57 Y HN 0.141 nan 8.280 nan 0.000 0.524 58 E N 0.545 120.748 120.200 0.006 0.000 2.058 58 E HA -0.259 4.091 4.350 0.000 0.000 0.194 58 E C 2.167 178.693 176.600 -0.123 0.000 0.997 58 E CA 1.551 57.902 56.400 -0.082 0.000 0.801 58 E CB -0.243 29.432 29.700 -0.042 0.000 0.746 58 E HN 0.656 nan 8.360 nan 0.000 0.450 59 E N -0.079 120.072 120.200 -0.083 0.000 2.110 59 E HA -0.139 4.211 4.350 0.000 0.000 0.193 59 E C 2.374 178.916 176.600 -0.096 0.000 0.988 59 E CA 0.606 56.963 56.400 -0.072 0.000 0.804 59 E CB 0.006 29.687 29.700 -0.033 0.000 0.745 59 E HN 0.173 nan 8.360 nan 0.000 0.458 60 L N 0.561 121.711 121.223 -0.121 0.000 2.027 60 L HA -0.204 4.136 4.340 0.000 0.000 0.206 60 L C 2.694 179.416 176.870 -0.248 0.000 1.074 60 L CA 0.843 55.584 54.840 -0.164 0.000 0.745 60 L CB -0.302 41.667 42.059 -0.151 0.000 0.898 60 L HN 0.138 nan 8.230 nan 0.000 0.433 61 Q N 0.434 119.998 119.800 -0.393 0.000 2.135 61 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 61 Q C 2.133 178.021 176.000 -0.185 0.000 0.981 61 Q CA 1.492 57.085 55.803 -0.350 0.000 0.856 61 Q CB -0.231 28.251 28.738 -0.426 0.000 0.902 61 Q HN 0.501 nan 8.270 nan 0.000 0.425 62 K N 0.165 120.475 120.400 -0.150 0.000 2.280 62 K HA -0.059 4.261 4.320 0.000 0.000 0.202 62 K C 1.777 178.325 176.600 -0.086 0.000 1.047 62 K CA 0.627 56.855 56.287 -0.098 0.000 0.942 62 K CB 0.015 32.465 32.500 -0.082 0.000 0.739 62 K HN 0.159 nan 8.250 nan 0.000 0.457 63 L N -0.158 121.002 121.223 -0.106 0.000 2.592 63 L HA 0.153 4.493 4.340 0.000 0.000 0.227 63 L C 0.659 177.477 176.870 -0.087 0.000 1.127 63 L CA -0.085 54.688 54.840 -0.112 0.000 0.884 63 L CB 0.179 42.145 42.059 -0.156 0.000 1.065 63 L HN 0.317 nan 8.230 nan 0.000 0.457 64 G N 1.051 109.814 108.800 -0.062 0.000 2.298 64 G HA2 -0.218 3.742 3.960 0.000 0.000 0.287 64 G HA3 -0.218 3.742 3.960 0.000 0.000 0.287 64 G C -0.245 174.683 174.900 0.046 0.000 1.075 64 G CA 0.070 45.169 45.100 -0.002 0.000 0.960 64 G HN 0.117 nan 8.290 nan 0.000 0.502 65 V N 0.490 120.391 119.914 -0.023 0.000 2.495 65 V HA 0.487 4.607 4.120 0.000 0.000 0.298 65 V C -0.294 175.767 176.094 -0.055 0.000 1.031 65 V CA -1.106 61.207 62.300 0.022 0.000 0.871 65 V CB 1.979 33.794 31.823 -0.013 0.000 0.988 65 V HN 0.317 nan 8.190 nan 0.000 0.432 66 D N 2.995 123.365 120.400 -0.050 0.000 2.198 66 D HA 0.452 5.092 4.640 0.000 0.000 0.245 66 D C -0.579 175.480 176.300 -0.403 0.000 1.079 66 D CA -0.094 53.768 54.000 -0.230 0.000 0.854 66 D CB 2.506 43.127 40.800 -0.299 0.000 1.148 66 D HN 0.222 nan 8.370 nan 0.000 0.456 67 V N 3.233 122.914 119.914 -0.388 0.000 2.427 67 V HA 0.275 4.395 4.120 0.000 0.000 0.286 67 V C -0.845 174.845 176.094 -0.674 0.000 1.034 67 V CA -0.580 61.427 62.300 -0.489 0.000 0.893 67 V CB 0.799 32.293 31.823 -0.548 0.000 0.982 67 V HN 0.401 nan 8.190 nan 0.000 0.452 68 Y N 2.503 122.610 120.300 -0.321 0.000 2.363 68 Y HA 0.441 4.991 4.550 0.000 0.000 0.325 68 Y C 0.621 176.426 175.900 -0.157 0.000 0.984 68 Y CA -0.684 57.279 58.100 -0.228 0.000 1.248 68 Y CB 1.840 40.052 38.460 -0.413 0.000 1.116 68 Y HN 0.661 nan 8.280 nan 0.000 0.470 69 S N 1.976 117.759 115.700 0.140 0.000 2.565 69 S HA 0.774 5.244 4.470 0.000 0.000 0.274 69 S C -0.582 174.135 174.600 0.195 0.000 1.309 69 S CA -0.592 57.759 58.200 0.251 0.000 1.043 69 S CB 1.362 64.798 63.200 0.393 0.000 0.939 69 S HN 0.335 nan 8.310 nan 0.000 0.504 70 V N 2.196 122.154 119.914 0.074 0.000 2.638 70 V HA 0.838 4.958 4.120 0.000 0.000 0.306 70 V C -0.085 175.890 176.094 -0.199 0.000 1.052 70 V CA -0.458 61.750 62.300 -0.153 0.000 0.885 70 V CB 1.454 32.842 31.823 -0.725 0.000 0.999 70 V HN 1.182 nan 8.190 nan 0.000 0.424 71 S N 1.718 117.337 115.700 -0.137 0.000 2.638 71 S HA 0.482 4.952 4.470 0.000 0.000 0.274 71 S C 0.465 175.052 174.600 -0.022 0.000 1.157 71 S CA 0.194 58.227 58.200 -0.278 0.000 0.826 71 S CB 2.163 64.966 63.200 -0.662 0.000 1.139 71 S HN 1.054 nan 8.310 nan 0.000 0.474 72 T N -0.769 113.760 114.554 -0.041 0.000 3.219 72 T HA 0.249 4.599 4.350 0.000 0.000 0.249 72 T C -0.009 174.667 174.700 -0.040 0.000 1.099 72 T CA -0.177 61.919 62.100 -0.006 0.000 0.988 72 T CB -0.700 68.167 68.868 -0.002 0.000 0.999 72 T HN 0.561 nan 8.240 nan 0.000 0.550 73 D N 3.131 123.481 120.400 -0.083 0.000 2.358 73 D HA 0.219 4.859 4.640 0.000 0.000 0.244 73 D C 0.721 176.874 176.300 -0.245 0.000 1.163 73 D CA 0.098 54.002 54.000 -0.160 0.000 0.945 73 D CB 1.433 42.108 40.800 -0.208 0.000 1.152 73 D HN 0.443 nan 8.370 nan 0.000 0.451 74 T N -1.714 112.713 114.554 -0.212 0.000 2.828 74 T HA 0.021 4.371 4.350 0.000 0.000 0.290 74 T C 1.610 176.063 174.700 -0.412 0.000 1.019 74 T CA -0.524 61.463 62.100 -0.188 0.000 1.031 74 T CB 0.667 69.507 68.868 -0.045 0.000 1.001 74 T HN 0.444 nan 8.240 nan 0.000 0.531 75 H N 0.444 119.283 119.070 -0.386 0.000 2.489 75 H HA -0.074 4.482 4.556 0.000 0.000 0.293 75 H C 1.468 176.587 175.328 -0.348 0.000 1.066 75 H CA 1.150 56.985 56.048 -0.354 0.000 1.305 75 H CB -0.799 28.645 29.762 -0.531 0.000 1.386 75 H HN 0.673 nan 8.280 nan 0.000 0.551 76 F N 1.274 120.798 119.950 -0.711 0.000 2.102 76 F HA -0.133 4.394 4.527 0.000 0.000 0.298 76 F C 2.846 178.591 175.800 -0.091 0.000 1.105 76 F CA 0.986 58.805 58.000 -0.302 0.000 1.239 76 F CB -0.490 38.333 39.000 -0.296 0.000 0.991 76 F HN -0.026 nan 8.300 nan 0.000 0.474 77 V N -0.305 119.651 119.914 0.070 0.000 2.407 77 V HA -0.311 3.809 4.120 0.000 0.000 0.248 77 V C 2.391 178.621 176.094 0.226 0.000 1.055 77 V CA 1.909 64.293 62.300 0.140 0.000 1.049 77 V CB -0.778 31.066 31.823 0.034 0.000 0.662 77 V HN 0.368 nan 8.190 nan 0.000 0.455 78 H N 0.376 119.533 119.070 0.145 0.000 2.319 78 H HA -0.161 4.395 4.556 0.000 0.000 0.299 78 H C 2.299 177.573 175.328 -0.090 0.000 1.092 78 H CA 1.878 58.024 56.048 0.164 0.000 1.302 78 H CB -0.343 29.551 29.762 0.220 0.000 1.373 78 H HN 0.403 nan 8.280 nan 0.000 0.497 79 K N 0.706 120.946 120.400 -0.267 0.000 2.032 79 K HA -0.150 4.170 4.320 0.000 0.000 0.209 79 K C 2.318 178.822 176.600 -0.160 0.000 1.048 79 K CA 1.315 57.127 56.287 -0.791 0.000 0.927 79 K CB -0.063 32.232 32.500 -0.341 0.000 0.712 79 K HN 0.206 nan 8.250 nan 0.000 0.441 80 A N 0.676 123.573 122.820 0.127 0.000 1.877 80 A HA -0.205 4.115 4.320 0.000 0.000 0.216 80 A C 1.908 179.737 177.584 0.408 0.000 1.186 80 A CA 1.507 53.727 52.037 0.305 0.000 0.620 80 A CB -1.173 18.076 19.000 0.414 0.000 0.822 80 A HN 0.695 nan 8.150 nan 0.000 0.443 81 W N 0.343 121.676 121.300 0.056 0.000 2.342 81 W HA -0.208 4.452 4.660 0.000 0.000 0.297 81 W C 2.040 178.465 176.519 -0.156 0.000 1.213 81 W CA 1.705 58.792 57.345 -0.430 0.000 1.251 81 W CB -0.908 28.176 29.460 -0.626 0.000 1.136 81 W HN 0.647 nan 8.180 nan 0.000 0.526 82 H N -0.613 118.441 119.070 -0.028 0.000 2.543 82 H HA -0.062 4.494 4.556 0.000 0.000 0.286 82 H C 1.912 177.208 175.328 -0.053 0.000 1.037 82 H CA 1.862 57.852 56.048 -0.097 0.000 1.250 82 H CB 0.017 29.798 29.762 0.033 0.000 1.373 82 H HN 0.049 nan 8.280 nan 0.000 0.580 83 S N -2.737 112.971 115.700 0.013 0.000 2.701 83 S HA 0.200 4.670 4.470 0.000 0.000 0.242 83 S C 0.926 175.542 174.600 0.027 0.000 1.025 83 S CA -0.050 58.151 58.200 0.002 0.000 1.016 83 S CB 0.442 63.693 63.200 0.086 0.000 0.977 83 S HN 0.147 nan 8.310 nan 0.000 0.546 84 S N 1.240 116.970 115.700 0.050 0.000 2.629 84 S HA 0.444 4.914 4.470 0.000 0.000 0.236 84 S C 0.012 174.637 174.600 0.042 0.000 1.010 84 S CA -0.290 57.988 58.200 0.130 0.000 0.981 84 S CB 0.729 64.153 63.200 0.374 0.000 0.919 84 S HN 0.458 nan 8.310 nan 0.000 0.514 85 S N 1.087 116.712 115.700 -0.125 0.000 2.668 85 S HA 0.289 4.759 4.470 0.000 0.000 0.277 85 S C 0.524 174.975 174.600 -0.249 0.000 1.170 85 S CA -0.575 57.503 58.200 -0.205 0.000 0.994 85 S CB 0.888 63.831 63.200 -0.428 0.000 1.051 85 S HN 0.053 nan 8.310 nan 0.000 0.484 86 E N 2.730 122.829 120.200 -0.169 0.000 2.070 86 E HA -0.115 4.235 4.350 0.000 0.000 0.197 86 E C 1.690 178.155 176.600 -0.225 0.000 1.004 86 E CA 1.950 58.250 56.400 -0.166 0.000 0.805 86 E CB -0.687 28.949 29.700 -0.106 0.000 0.744 86 E HN 0.772 nan 8.360 nan 0.000 0.451 87 T N 2.020 116.432 114.554 -0.237 0.000 2.708 87 T HA -0.094 4.256 4.350 0.000 0.000 0.266 87 T C 1.925 176.394 174.700 -0.385 0.000 1.037 87 T CA 0.892 62.832 62.100 -0.268 0.000 1.146 87 T CB -0.072 68.654 68.868 -0.236 0.000 0.865 87 T HN 0.039 nan 8.240 nan 0.000 0.435 88 I N 1.820 122.058 120.570 -0.554 0.000 2.394 88 I HA -0.027 4.143 4.170 0.000 0.000 0.251 88 I C 2.844 178.618 176.117 -0.571 0.000 1.136 88 I CA 0.556 61.452 61.300 -0.674 0.000 1.425 88 I CB -1.738 35.623 38.000 -1.064 0.000 1.079 88 I HN 0.175 nan 8.210 nan 0.000 0.425 89 A N 1.005 123.446 122.820 -0.631 0.000 1.972 89 A HA -0.195 4.125 4.320 0.000 0.000 0.219 89 A C 2.244 179.563 177.584 -0.441 0.000 1.169 89 A CA 1.253 52.809 52.037 -0.801 0.000 0.635 89 A CB -0.523 18.180 19.000 -0.494 0.000 0.810 89 A HN 0.368 nan 8.150 nan 0.000 0.446 90 K N -0.393 119.823 120.400 -0.307 0.000 2.442 90 K HA 0.018 4.338 4.320 0.000 0.000 0.198 90 K C -0.151 176.314 176.600 -0.226 0.000 1.044 90 K CA 0.304 56.466 56.287 -0.208 0.000 0.948 90 K CB -0.324 32.072 32.500 -0.174 0.000 0.762 90 K HN 0.525 nan 8.250 nan 0.000 0.472 91 I N 2.708 123.112 120.570 -0.277 0.000 2.517 91 I HA -0.056 4.114 4.170 0.000 0.000 0.285 91 I C 1.018 176.852 176.117 -0.472 0.000 1.106 91 I CA 0.268 61.254 61.300 -0.522 0.000 1.402 91 I CB 0.665 38.242 38.000 -0.704 0.000 1.399 91 I HN 0.004 nan 8.210 nan 0.000 0.535 92 K N 6.102 126.091 120.400 -0.685 0.000 2.374 92 K HA 0.132 4.452 4.320 0.000 0.000 0.202 92 K C -0.203 176.060 176.600 -0.562 0.000 1.040 92 K CA 0.029 56.027 56.287 -0.481 0.000 1.085 92 K CB -0.038 32.335 32.500 -0.212 0.000 0.873 92 K HN 0.555 nan 8.250 nan 0.000 0.539 93 Y N 0.290 120.192 120.300 -0.663 0.000 2.392 93 Y HA 0.658 5.208 4.550 0.000 0.000 0.323 93 Y C 0.351 176.089 175.900 -0.269 0.000 1.291 93 Y CA -2.087 55.722 58.100 -0.486 0.000 1.345 93 Y CB 0.203 38.307 38.460 -0.594 0.000 1.320 93 Y HN -0.061 nan 8.280 nan 0.000 0.518 94 A N 2.586 125.446 122.820 0.066 0.000 2.450 94 A HA 0.400 4.720 4.320 0.000 0.000 0.255 94 A C -0.342 177.367 177.584 0.208 0.000 1.096 94 A CA -0.499 51.603 52.037 0.110 0.000 0.778 94 A CB -0.542 18.592 19.000 0.224 0.000 1.031 94 A HN 0.809 nan 8.150 nan 0.000 0.494 95 M N 4.254 123.946 119.600 0.153 0.000 2.289 95 M HA 0.283 4.763 4.480 0.000 0.000 0.354 95 M C -0.555 175.855 176.300 0.182 0.000 1.210 95 M CA 0.171 55.530 55.300 0.097 0.000 1.174 95 M CB 0.178 32.760 32.600 -0.030 0.000 1.297 95 M HN 0.547 nan 8.290 nan 0.000 0.423 96 I N 1.625 122.324 120.570 0.216 0.000 2.754 96 I HA 0.204 4.374 4.170 0.000 0.000 0.285 96 I C 0.990 177.355 176.117 0.414 0.000 1.166 96 I CA -0.018 61.440 61.300 0.264 0.000 1.417 96 I CB 0.808 38.913 38.000 0.175 0.000 1.382 96 I HN 0.639 nan 8.210 nan 0.000 0.588 97 G N 2.919 111.915 108.800 0.327 0.000 2.417 97 G HA2 0.360 4.320 3.960 0.000 0.000 0.320 97 G HA3 0.360 4.320 3.960 0.000 0.000 0.320 97 G C -0.831 174.153 174.900 0.139 0.000 1.204 97 G CA -0.164 45.071 45.100 0.225 0.000 0.923 97 G HN 0.670 nan 8.290 nan 0.000 0.466 98 D N 2.511 122.975 120.400 0.107 0.000 2.963 98 D HA 0.275 4.915 4.640 0.000 0.000 0.361 98 D C -0.849 175.488 176.300 0.062 0.000 1.317 98 D CA -1.616 52.441 54.000 0.095 0.000 0.832 98 D CB 1.139 42.012 40.800 0.122 0.000 1.135 98 D HN 0.191 nan 8.370 nan 0.000 0.476 99 P HA -0.183 nan 4.420 nan 0.000 0.218 99 P C 1.240 178.558 177.300 0.030 0.000 1.146 99 P CA 1.290 64.406 63.100 0.028 0.000 0.813 99 P CB -0.057 31.660 31.700 0.029 0.000 0.778 100 T N -5.331 109.247 114.554 0.041 0.000 3.088 100 T HA 0.259 4.609 4.350 0.000 0.000 0.259 100 T C 1.689 176.408 174.700 0.032 0.000 1.122 100 T CA 0.757 62.877 62.100 0.033 0.000 1.095 100 T CB -1.088 67.802 68.868 0.037 0.000 0.930 100 T HN 0.249 nan 8.240 nan 0.000 0.508 101 G N 0.949 109.775 108.800 0.044 0.000 2.168 101 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 101 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 101 G C 1.171 176.098 174.900 0.045 0.000 0.977 101 G CA 0.376 45.504 45.100 0.046 0.000 0.659 101 G HN 1.056 nan 8.290 nan 0.000 0.533 102 A N -0.454 122.394 122.820 0.048 0.000 1.902 102 A HA 0.212 4.532 4.320 0.000 0.000 0.217 102 A C 2.370 179.980 177.584 0.044 0.000 1.181 102 A CA 2.253 54.312 52.037 0.038 0.000 0.623 102 A CB -0.273 18.755 19.000 0.047 0.000 0.818 102 A HN 1.293 nan 8.150 nan 0.000 0.443 103 L N -0.207 121.067 121.223 0.085 0.000 2.056 103 L HA -0.086 4.255 4.340 0.000 0.000 0.207 103 L C 2.418 179.420 176.870 0.220 0.000 1.078 103 L CA 2.795 57.693 54.840 0.096 0.000 0.749 103 L CB -1.160 40.930 42.059 0.051 0.000 0.901 103 L HN 0.369 nan 8.230 nan 0.000 0.433 104 T N -0.309 114.381 114.554 0.225 0.000 2.746 104 T HA -0.170 4.180 4.350 0.000 0.000 0.267 104 T C 1.993 176.654 174.700 -0.064 0.000 1.039 104 T CA 1.586 63.740 62.100 0.090 0.000 1.142 104 T CB -0.202 68.717 68.868 0.086 0.000 0.866 104 T HN 0.364 nan 8.240 nan 0.000 0.444 105 R N 0.937 121.419 120.500 -0.030 0.000 2.115 105 R HA 0.050 4.390 4.340 0.000 0.000 0.226 105 R C 2.314 178.547 176.300 -0.112 0.000 1.100 105 R CA 0.781 56.841 56.100 -0.067 0.000 0.980 105 R CB -0.234 30.039 30.300 -0.045 0.000 0.875 105 R HN 0.321 nan 8.270 nan 0.000 0.445 106 N N 0.525 119.143 118.700 -0.137 0.000 2.149 106 N HA -0.154 4.586 4.740 0.000 0.000 0.188 106 N C 0.909 176.146 175.510 -0.454 0.000 1.019 106 N CA 1.317 54.191 53.050 -0.293 0.000 0.857 106 N CB -0.168 38.094 38.487 -0.376 0.000 0.997 106 N HN 0.137 nan 8.380 nan 0.000 0.426 107 F N 0.733 120.456 119.950 -0.378 0.000 2.664 107 F HA 0.094 4.621 4.527 0.000 0.000 0.301 107 F C 0.491 176.076 175.800 -0.359 0.000 1.126 107 F CA -0.507 57.153 58.000 -0.565 0.000 1.373 107 F CB -0.312 38.109 39.000 -0.965 0.000 1.042 107 F HN -0.114 nan 8.300 nan 0.000 0.535 108 D N 1.546 121.878 120.400 -0.115 0.000 2.692 108 D HA -0.327 4.313 4.640 0.000 0.000 0.233 108 D C 0.492 176.756 176.300 -0.059 0.000 1.172 108 D CA 0.711 54.670 54.000 -0.069 0.000 0.636 108 D CB -1.264 39.516 40.800 -0.034 0.000 1.028 108 D HN 0.502 nan 8.370 nan 0.000 0.419 109 N N -0.396 118.219 118.700 -0.140 0.000 2.291 109 N HA 0.081 4.821 4.740 0.000 0.000 0.244 109 N C -0.147 175.262 175.510 -0.168 0.000 1.216 109 N CA -0.583 52.350 53.050 -0.194 0.000 0.879 109 N CB 0.123 38.325 38.487 -0.474 0.000 1.167 109 N HN 0.156 nan 8.380 nan 0.000 0.515 110 M N 1.438 120.977 119.600 -0.102 0.000 2.233 110 M HA 0.275 4.756 4.480 0.000 0.000 0.355 110 M C -0.334 175.941 176.300 -0.042 0.000 1.191 110 M CA -0.102 55.160 55.300 -0.064 0.000 1.101 110 M CB 0.694 33.267 32.600 -0.045 0.000 1.592 110 M HN -0.118 nan 8.290 nan 0.000 0.461 111 R N 3.574 124.056 120.500 -0.030 0.000 2.870 111 R HA 0.126 4.466 4.340 0.000 0.000 0.254 111 R C 0.627 176.917 176.300 -0.018 0.000 1.392 111 R CA -0.392 55.695 56.100 -0.021 0.000 1.322 111 R CB 0.046 30.337 30.300 -0.014 0.000 1.205 111 R HN 0.700 nan 8.270 nan 0.000 0.597 112 E N 1.766 121.955 120.200 -0.019 0.000 2.164 112 E HA -0.272 4.078 4.350 0.000 0.000 0.206 112 E C 1.107 177.699 176.600 -0.013 0.000 1.032 112 E CA 1.810 58.201 56.400 -0.016 0.000 0.832 112 E CB 0.058 29.749 29.700 -0.016 0.000 0.742 112 E HN 0.661 nan 8.360 nan 0.000 0.460 113 D N -0.570 119.824 120.400 -0.011 0.000 2.363 113 D HA -0.096 4.544 4.640 0.000 0.000 0.226 113 D C 1.063 177.357 176.300 -0.010 0.000 1.020 113 D CA 0.480 54.475 54.000 -0.009 0.000 0.892 113 D CB 0.005 40.800 40.800 -0.007 0.000 0.900 113 D HN 0.284 nan 8.370 nan 0.000 0.531 114 E N -0.560 119.633 120.200 -0.011 0.000 2.485 114 E HA 0.205 4.555 4.350 0.000 0.000 0.213 114 E C 1.137 177.728 176.600 -0.015 0.000 0.923 114 E CA 0.351 56.743 56.400 -0.012 0.000 1.054 114 E CB 0.869 30.563 29.700 -0.011 0.000 1.077 114 E HN 0.329 nan 8.360 nan 0.000 0.509 115 G N 1.845 110.637 108.800 -0.014 0.000 2.168 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 115 G C 0.134 175.026 174.900 -0.014 0.000 0.977 115 G CA 0.559 45.651 45.100 -0.014 0.000 0.659 115 G HN 0.137 nan 8.290 nan 0.000 0.533 116 L N -0.147 121.067 121.223 -0.015 0.000 2.330 116 L HA 0.827 5.167 4.340 0.000 0.000 0.271 116 L C 0.798 177.663 176.870 -0.009 0.000 1.013 116 L CA -0.778 54.052 54.840 -0.016 0.000 0.816 116 L CB 1.872 43.921 42.059 -0.018 0.000 1.287 116 L HN 0.223 nan 8.230 nan 0.000 0.435 117 A N 0.943 123.765 122.820 0.004 0.000 2.322 117 A HA 0.328 4.648 4.320 0.000 0.000 0.269 117 A C -0.400 177.191 177.584 0.012 0.000 1.094 117 A CA -0.470 51.575 52.037 0.013 0.000 0.807 117 A CB 0.263 19.345 19.000 0.138 0.000 1.047 117 A HN 0.720 nan 8.150 nan 0.000 0.487 118 D N 0.096 120.479 120.400 -0.028 0.000 2.354 118 D HA 0.210 4.850 4.640 0.000 0.000 0.247 118 D C -0.042 176.270 176.300 0.019 0.000 1.138 118 D CA 0.011 54.004 54.000 -0.012 0.000 0.958 118 D CB 0.623 41.397 40.800 -0.043 0.000 1.144 118 D HN 0.423 nan 8.370 nan 0.000 0.458 119 R N 0.565 121.074 120.500 0.014 0.000 2.878 119 R HA 0.393 4.733 4.340 0.000 0.000 0.239 119 R C -0.369 175.870 176.300 -0.102 0.000 1.515 119 R CA -0.135 55.960 56.100 -0.008 0.000 1.210 119 R CB 0.096 30.397 30.300 0.002 0.000 1.209 119 R HN 0.212 nan 8.270 nan 0.000 0.610 120 A N 1.432 124.195 122.820 -0.094 0.000 2.414 120 A HA 0.600 4.920 4.320 0.000 0.000 0.306 120 A C -0.538 176.933 177.584 -0.189 0.000 1.054 120 A CA -0.651 51.262 52.037 -0.207 0.000 0.724 120 A CB 1.906 20.783 19.000 -0.206 0.000 1.267 120 A HN 0.337 nan 8.150 nan 0.000 0.418 121 T N 1.920 116.236 114.554 -0.396 0.000 2.812 121 T HA 0.632 4.982 4.350 0.000 0.000 0.282 121 T C -1.219 173.285 174.700 -0.327 0.000 0.990 121 T CA 0.098 62.060 62.100 -0.229 0.000 0.960 121 T CB 0.229 68.978 68.868 -0.197 0.000 0.948 121 T HN 0.341 nan 8.240 nan 0.000 0.438 122 F N 1.612 121.631 119.950 0.114 0.000 2.482 122 F HA 0.562 5.089 4.527 0.000 0.000 0.331 122 F C -0.017 175.939 175.800 0.259 0.000 1.115 122 F CA -1.151 56.951 58.000 0.169 0.000 0.955 122 F CB 1.517 40.603 39.000 0.143 0.000 1.136 122 F HN 0.176 nan 8.300 nan 0.000 0.452 123 V N 4.601 124.755 119.914 0.400 0.000 2.350 123 V HA 0.430 4.550 4.120 0.000 0.000 0.276 123 V C -0.425 175.934 176.094 0.441 0.000 1.028 123 V CA -0.668 61.867 62.300 0.393 0.000 0.860 123 V CB 1.366 33.384 31.823 0.324 0.000 0.990 123 V HN 0.515 nan 8.190 nan 0.000 0.453 124 V N 5.185 125.375 119.914 0.459 0.000 2.384 124 V HA 0.366 4.486 4.120 0.000 0.000 0.287 124 V C -0.007 176.163 176.094 0.126 0.000 1.020 124 V CA -0.895 61.612 62.300 0.344 0.000 0.850 124 V CB 1.746 33.853 31.823 0.473 0.000 0.987 124 V HN 1.007 nan 8.190 nan 0.000 0.436 125 D N 5.934 126.224 120.400 -0.183 0.000 2.414 125 D HA 0.232 4.872 4.640 0.000 0.000 0.251 125 D C -1.947 173.991 176.300 -0.603 0.000 1.252 125 D CA -1.937 51.508 54.000 -0.925 0.000 0.999 125 D CB 0.381 40.577 40.800 -1.006 0.000 1.093 125 D HN 0.196 nan 8.370 nan 0.000 0.515 126 P HA -0.110 nan 4.420 nan 0.000 0.218 126 P C 0.787 177.979 177.300 -0.179 0.000 1.148 126 P CA 1.504 64.394 63.100 -0.351 0.000 0.822 126 P CB 0.090 31.600 31.700 -0.317 0.000 0.784 127 Q N -1.485 118.207 119.800 -0.181 0.000 2.482 127 Q HA 0.249 4.589 4.340 0.000 0.000 0.209 127 Q C 1.373 177.338 176.000 -0.059 0.000 0.961 127 Q CA 0.862 56.608 55.803 -0.094 0.000 0.945 127 Q CB -0.965 27.725 28.738 -0.080 0.000 1.012 127 Q HN 0.212 nan 8.270 nan 0.000 0.515 128 G N -0.314 108.454 108.800 -0.053 0.000 2.143 128 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 128 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 128 G C -0.074 174.833 174.900 0.012 0.000 0.981 128 G CA -0.165 44.940 45.100 0.009 0.000 0.665 128 G HN 0.241 nan 8.290 nan 0.000 0.528 129 I N 1.310 121.873 120.570 -0.011 0.000 2.428 129 I HA 0.375 4.545 4.170 0.000 0.000 0.289 129 I C 1.202 177.371 176.117 0.086 0.000 1.019 129 I CA -1.570 59.742 61.300 0.020 0.000 1.351 129 I CB 1.035 39.037 38.000 0.004 0.000 1.412 129 I HN 0.027 nan 8.210 nan 0.000 0.513 130 I N 6.293 126.942 120.570 0.132 0.000 2.452 130 I HA 0.016 4.187 4.170 0.000 0.000 0.287 130 I C 1.185 177.424 176.117 0.204 0.000 1.079 130 I CA 0.029 61.469 61.300 0.234 0.000 1.387 130 I CB 0.586 38.758 38.000 0.287 0.000 1.404 130 I HN 0.533 nan 8.210 nan 0.000 0.522 131 Q N 5.225 125.167 119.800 0.236 0.000 2.317 131 Q HA 0.396 4.736 4.340 0.000 0.000 0.220 131 Q C -0.004 176.112 176.000 0.192 0.000 0.873 131 Q CA 0.127 56.058 55.803 0.214 0.000 0.936 131 Q CB 1.393 30.299 28.738 0.279 0.000 1.105 131 Q HN 0.758 nan 8.270 nan 0.000 0.520 132 A N 0.660 123.601 122.820 0.200 0.000 2.540 132 A HA 0.718 5.038 4.320 0.000 0.000 0.297 132 A C -1.271 176.361 177.584 0.080 0.000 1.056 132 A CA -0.543 51.569 52.037 0.126 0.000 0.700 132 A CB 1.181 20.248 19.000 0.112 0.000 1.280 132 A HN 0.113 nan 8.150 nan 0.000 0.398 133 I N 0.996 121.554 120.570 -0.020 0.000 2.582 133 I HA 0.562 4.732 4.170 0.000 0.000 0.292 133 I C -0.408 175.573 176.117 -0.227 0.000 1.066 133 I CA -0.311 60.855 61.300 -0.223 0.000 1.053 133 I CB 2.363 40.270 38.000 -0.156 0.000 1.241 133 I HN 0.817 nan 8.210 nan 0.000 0.421 134 E N 5.766 125.756 120.200 -0.350 0.000 2.274 134 E HA 0.591 4.941 4.350 0.000 0.000 0.269 134 E C -2.051 174.386 176.600 -0.271 0.000 0.891 134 E CA -0.501 55.760 56.400 -0.232 0.000 0.784 134 E CB 2.335 31.939 29.700 -0.160 0.000 1.225 134 E HN 0.370 nan 8.360 nan 0.000 0.412 135 V N 3.058 122.860 119.914 -0.186 0.000 2.588 135 V HA 0.582 4.702 4.120 0.000 0.000 0.304 135 V C -0.068 175.970 176.094 -0.092 0.000 1.042 135 V CA -0.619 61.590 62.300 -0.153 0.000 0.877 135 V CB 1.701 33.446 31.823 -0.129 0.000 0.996 135 V HN 0.839 nan 8.190 nan 0.000 0.425 136 T N 1.085 115.595 114.554 -0.073 0.000 2.906 136 T HA 0.898 5.248 4.350 0.000 0.000 0.295 136 T C -0.204 174.485 174.700 -0.019 0.000 1.075 136 T CA -0.378 61.699 62.100 -0.039 0.000 1.005 136 T CB 2.096 70.947 68.868 -0.029 0.000 1.136 136 T HN 1.101 nan 8.240 nan 0.000 0.498 137 A N 1.097 123.914 122.820 -0.005 0.000 2.271 137 A HA 0.597 4.917 4.320 0.000 0.000 0.288 137 A C 0.461 178.058 177.584 0.021 0.000 1.094 137 A CA -0.731 51.310 52.037 0.007 0.000 0.828 137 A CB -0.013 18.991 19.000 0.007 0.000 1.091 137 A HN 0.869 nan 8.150 nan 0.000 0.493 138 E N -0.295 119.924 120.200 0.031 0.000 2.502 138 E HA 0.223 4.574 4.350 0.000 0.000 0.261 138 E C 1.220 177.848 176.600 0.046 0.000 0.974 138 E CA 1.714 58.143 56.400 0.048 0.000 0.936 138 E CB 0.381 30.112 29.700 0.051 0.000 0.926 138 E HN 1.350 nan 8.360 nan 0.000 0.459 139 G N 3.294 112.127 108.800 0.055 0.000 2.299 139 G HA2 -0.294 3.666 3.960 0.000 0.000 0.237 139 G HA3 -0.294 3.666 3.960 0.000 0.000 0.237 139 G C 0.427 175.351 174.900 0.041 0.000 1.027 139 G CA -0.006 45.124 45.100 0.050 0.000 0.619 139 G HN 0.509 nan 8.290 nan 0.000 0.513 140 I N 2.986 123.576 120.570 0.033 0.000 2.322 140 I HA 0.485 4.655 4.170 0.000 0.000 0.292 140 I C 1.348 177.483 176.117 0.031 0.000 1.060 140 I CA -0.044 61.270 61.300 0.025 0.000 1.309 140 I CB 0.931 38.939 38.000 0.013 0.000 1.415 140 I HN 0.221 nan 8.210 nan 0.000 0.492 141 G N 6.017 114.839 108.800 0.036 0.000 2.539 141 G HA2 0.410 4.370 3.960 0.000 0.000 0.258 141 G HA3 0.410 4.370 3.960 0.000 0.000 0.258 141 G C -0.220 174.705 174.900 0.041 0.000 1.202 141 G CA -0.624 44.505 45.100 0.050 0.000 0.851 141 G HN 0.580 nan 8.290 nan 0.000 0.556 142 R N 0.608 121.149 120.500 0.068 0.000 2.255 142 R HA 0.186 4.526 4.340 0.000 0.000 0.326 142 R C -0.883 175.460 176.300 0.070 0.000 0.986 142 R CA -0.654 55.482 56.100 0.060 0.000 0.847 142 R CB 1.492 31.837 30.300 0.075 0.000 1.111 142 R HN 0.513 nan 8.270 nan 0.000 0.452 143 D N 2.475 122.888 120.400 0.022 0.000 2.316 143 D HA 0.108 4.748 4.640 0.000 0.000 0.245 143 D C 0.692 176.951 176.300 -0.069 0.000 1.171 143 D CA -0.031 53.958 54.000 -0.017 0.000 0.856 143 D CB 1.697 42.485 40.800 -0.020 0.000 1.090 143 D HN 0.634 nan 8.370 nan 0.000 0.476 144 A N 3.248 125.968 122.820 -0.165 0.000 2.019 144 A HA -0.122 4.198 4.320 0.000 0.000 0.219 144 A C 2.200 179.531 177.584 -0.423 0.000 1.164 144 A CA 1.115 52.956 52.037 -0.327 0.000 0.644 144 A CB -0.093 18.585 19.000 -0.535 0.000 0.805 144 A HN 0.576 nan 8.150 nan 0.000 0.449 145 S N -0.364 115.120 115.700 -0.361 0.000 2.399 145 S HA -0.154 4.316 4.470 0.000 0.000 0.231 145 S C 1.703 176.258 174.600 -0.076 0.000 1.022 145 S CA 1.508 59.620 58.200 -0.147 0.000 0.983 145 S CB -0.322 62.877 63.200 -0.000 0.000 0.803 145 S HN 0.747 nan 8.310 nan 0.000 0.480 146 D N 0.850 121.209 120.400 -0.069 0.000 2.183 146 D HA -0.022 4.618 4.640 0.000 0.000 0.203 146 D C 1.816 178.093 176.300 -0.039 0.000 0.969 146 D CA 0.336 54.312 54.000 -0.040 0.000 0.842 146 D CB -0.165 40.618 40.800 -0.028 0.000 0.957 146 D HN 0.200 nan 8.370 nan 0.000 0.484 147 L N 0.133 121.326 121.223 -0.050 0.000 2.046 147 L HA -0.030 4.310 4.340 0.000 0.000 0.208 147 L C 1.985 178.834 176.870 -0.036 0.000 1.077 147 L CA 1.464 56.288 54.840 -0.027 0.000 0.747 147 L CB -0.500 41.550 42.059 -0.015 0.000 0.896 147 L HN 0.157 nan 8.230 nan 0.000 0.432 148 L N -0.715 120.474 121.223 -0.056 0.000 2.056 148 L HA -0.197 4.143 4.340 0.000 0.000 0.207 148 L C 2.843 179.686 176.870 -0.045 0.000 1.078 148 L CA 1.495 56.312 54.840 -0.039 0.000 0.749 148 L CB -0.432 41.630 42.059 0.006 0.000 0.901 148 L HN 0.339 nan 8.230 nan 0.000 0.433 149 R N 0.505 120.983 120.500 -0.037 0.000 2.083 149 R HA -0.230 4.110 4.340 0.000 0.000 0.237 149 R C 2.270 178.543 176.300 -0.045 0.000 1.137 149 R CA 1.777 57.852 56.100 -0.041 0.000 0.951 149 R CB -0.061 30.219 30.300 -0.034 0.000 0.851 149 R HN 0.262 nan 8.270 nan 0.000 0.434 150 K N 0.150 120.531 120.400 -0.031 0.000 2.057 150 K HA -0.104 4.216 4.320 0.000 0.000 0.207 150 K C 2.122 178.704 176.600 -0.031 0.000 1.049 150 K CA 1.742 58.021 56.287 -0.014 0.000 0.931 150 K CB -0.136 32.369 32.500 0.009 0.000 0.714 150 K HN 0.257 nan 8.250 nan 0.000 0.440 151 I N 1.176 121.705 120.570 -0.067 0.000 2.286 151 I HA -0.298 3.872 4.170 0.000 0.000 0.248 151 I C 2.029 177.987 176.117 -0.266 0.000 1.115 151 I CA 1.353 62.548 61.300 -0.175 0.000 1.392 151 I CB -0.221 37.677 38.000 -0.170 0.000 1.065 151 I HN 0.147 nan 8.210 nan 0.000 0.418 152 K N 0.993 121.294 120.400 -0.165 0.000 2.057 152 K HA -0.109 4.212 4.320 0.000 0.000 0.206 152 K C 2.279 178.838 176.600 -0.069 0.000 1.050 152 K CA 1.475 57.682 56.287 -0.133 0.000 0.935 152 K CB -0.245 32.200 32.500 -0.091 0.000 0.715 152 K HN 0.290 nan 8.250 nan 0.000 0.439 153 A N 1.448 124.237 122.820 -0.051 0.000 1.930 153 A HA -0.071 4.249 4.320 0.000 0.000 0.217 153 A C 2.349 179.981 177.584 0.079 0.000 1.175 153 A CA 1.688 53.729 52.037 0.006 0.000 0.627 153 A CB -0.601 18.393 19.000 -0.011 0.000 0.815 153 A HN 0.321 nan 8.150 nan 0.000 0.443 154 A N -0.597 122.238 122.820 0.024 0.000 1.898 154 A HA -0.202 4.118 4.320 0.000 0.000 0.216 154 A C 2.125 179.784 177.584 0.126 0.000 1.181 154 A CA 1.612 53.722 52.037 0.122 0.000 0.620 154 A CB -0.559 18.532 19.000 0.151 0.000 0.819 154 A HN 0.634 nan 8.150 nan 0.000 0.442 155 Q N -2.166 117.512 119.800 -0.203 0.000 2.119 155 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 155 Q C 1.984 178.066 176.000 0.136 0.000 0.972 155 Q CA 1.697 57.425 55.803 -0.125 0.000 0.847 155 Q CB -0.306 28.197 28.738 -0.392 0.000 0.903 155 Q HN 0.850 nan 8.270 nan 0.000 0.433 156 Y N 0.599 120.910 120.300 0.019 0.000 2.163 156 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 156 Y C 2.078 178.087 175.900 0.182 0.000 1.136 156 Y CA 1.150 59.296 58.100 0.076 0.000 1.147 156 Y CB -0.064 38.360 38.460 -0.060 0.000 0.987 156 Y HN -0.173 nan 8.280 nan 0.000 0.509 157 V N 0.482 120.578 119.914 0.303 0.000 2.490 157 V HA -0.320 3.800 4.120 0.000 0.000 0.250 157 V C 2.579 178.773 176.094 0.168 0.000 1.061 157 V CA 1.611 64.050 62.300 0.232 0.000 1.064 157 V CB -1.419 30.538 31.823 0.225 0.000 0.670 157 V HN 0.589 nan 8.190 nan 0.000 0.461 158 A N -0.001 122.944 122.820 0.208 0.000 1.898 158 A HA -0.028 4.292 4.320 0.000 0.000 0.216 158 A C 2.278 179.915 177.584 0.089 0.000 1.181 158 A CA 1.793 53.942 52.037 0.186 0.000 0.620 158 A CB -0.549 18.643 19.000 0.319 0.000 0.819 158 A HN 0.576 nan 8.150 nan 0.000 0.442 159 A N -1.598 121.260 122.820 0.063 0.000 2.208 159 A HA 0.211 4.531 4.320 0.000 0.000 0.209 159 A C 0.439 177.765 177.584 -0.429 0.000 1.161 159 A CA 0.639 52.602 52.037 -0.125 0.000 0.782 159 A CB -0.333 18.602 19.000 -0.109 0.000 0.816 159 A HN 0.581 nan 8.150 nan 0.000 0.477 160 H N -0.980 117.952 119.070 -0.231 0.000 2.514 160 H HA 0.327 4.883 4.556 0.000 0.000 0.226 160 H C -2.991 172.290 175.328 -0.078 0.000 1.421 160 H CA -1.927 53.991 56.048 -0.216 0.000 1.394 160 H CB -0.209 29.285 29.762 -0.447 0.000 1.701 160 H HN 0.153 nan 8.280 nan 0.000 0.515 161 P HA 0.142 nan 4.420 nan 0.000 0.268 161 P C 1.010 178.346 177.300 0.060 0.000 1.208 161 P CA 0.851 63.983 63.100 0.053 0.000 0.777 161 P CB 0.760 32.476 31.700 0.027 0.000 0.875 162 G N 1.074 109.913 108.800 0.065 0.000 2.246 162 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 162 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 162 G C 0.155 175.098 174.900 0.073 0.000 1.055 162 G CA -0.221 44.914 45.100 0.059 0.000 0.851 162 G HN 0.563 nan 8.290 nan 0.000 0.500 163 E N 0.448 120.707 120.200 0.098 0.000 1.833 163 E HA 0.413 4.763 4.350 0.000 0.000 0.258 163 E C 1.554 178.202 176.600 0.081 0.000 1.257 163 E CA 0.191 56.659 56.400 0.113 0.000 1.003 163 E CB -0.061 29.741 29.700 0.170 0.000 1.068 163 E HN 0.321 nan 8.360 nan 0.000 0.422 164 V N 2.247 122.199 119.914 0.064 0.000 2.306 164 V HA -0.025 4.095 4.120 0.000 0.000 0.123 164 V C 1.101 177.220 176.094 0.041 0.000 0.760 164 V CA -0.021 62.307 62.300 0.047 0.000 1.372 164 V CB -0.163 31.684 31.823 0.039 0.000 0.833 164 V HN 0.774 nan 8.190 nan 0.000 0.401 165 C N 0.000 119.319 119.300 0.032 0.000 2.653 165 C HA 0.000 4.460 4.460 0.000 0.000 0.325 165 C CA 0.000 59.032 59.018 0.024 0.000 1.963 165 C CB 0.000 27.751 27.740 0.019 0.000 2.134 165 C HN 0.000 nan 8.230 nan 0.000 0.568