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 3emp_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PG 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 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.228 63.200 0.046 0.000 0.593 2 L N 0.715 121.991 121.223 0.088 0.000 2.599 2 L HA 0.382 4.723 4.340 0.000 0.000 0.230 2 L C 0.943 177.883 176.870 0.117 0.000 1.141 2 L CA -0.009 54.886 54.840 0.092 0.000 0.877 2 L CB -0.390 41.749 42.059 0.132 0.000 1.009 2 L HN 0.637 nan 8.230 nan 0.000 0.447 3 I N 1.326 121.965 120.570 0.114 0.000 2.845 3 I HA -0.162 4.008 4.170 0.000 0.000 0.296 3 I C 1.141 177.304 176.117 0.076 0.000 1.216 3 I CA 0.478 61.842 61.300 0.106 0.000 1.438 3 I CB -0.157 37.888 38.000 0.075 0.000 1.342 3 I HN 0.319 nan 8.210 nan 0.000 0.577 4 N N 2.709 121.457 118.700 0.080 0.000 2.741 4 N HA -0.203 4.538 4.740 0.000 0.000 0.250 4 N C -0.583 174.947 175.510 0.033 0.000 1.115 4 N CA 1.285 54.367 53.050 0.054 0.000 0.724 4 N CB -1.155 37.358 38.487 0.043 0.000 1.090 4 N HN 0.992 nan 8.380 nan 0.000 0.558 5 T N -3.215 111.359 114.554 0.032 0.000 2.942 5 T HA 0.495 4.845 4.350 0.000 0.000 0.289 5 T C -0.162 174.528 174.700 -0.017 0.000 1.044 5 T CA -0.978 61.120 62.100 -0.003 0.000 1.023 5 T CB 2.248 71.102 68.868 -0.023 0.000 1.123 5 T HN 0.314 nan 8.240 nan 0.000 0.512 6 K N 1.810 122.184 120.400 -0.044 0.000 2.174 6 K HA 0.460 4.780 4.320 0.000 0.000 0.275 6 K C 0.529 177.060 176.600 -0.115 0.000 1.015 6 K CA -1.049 55.205 56.287 -0.055 0.000 0.933 6 K CB 0.463 32.934 32.500 -0.048 0.000 1.025 6 K HN 0.744 nan 8.250 nan 0.000 0.463 7 I N 0.735 121.230 120.570 -0.124 0.000 2.692 7 I HA 0.112 4.282 4.170 0.000 0.000 0.284 7 I C -0.262 175.726 176.117 -0.215 0.000 1.159 7 I CA -0.376 60.760 61.300 -0.274 0.000 1.423 7 I CB 0.491 38.351 38.000 -0.232 0.000 1.380 7 I HN 0.421 nan 8.210 nan 0.000 0.580 8 K N 5.567 125.777 120.400 -0.316 0.000 2.295 8 K HA 0.338 4.658 4.320 0.000 0.000 0.270 8 K C -2.251 174.325 176.600 -0.040 0.000 1.011 8 K CA -1.264 54.914 56.287 -0.181 0.000 0.953 8 K CB 0.120 32.488 32.500 -0.220 0.000 0.956 8 K HN 0.452 nan 8.250 nan 0.000 0.477 9 P HA 0.035 nan 4.420 nan 0.000 0.269 9 P C -1.069 176.310 177.300 0.132 0.000 1.215 9 P CA 0.087 63.202 63.100 0.024 0.000 0.780 9 P CB 0.356 32.026 31.700 -0.050 0.000 0.898 10 F N -1.349 118.556 119.950 -0.074 0.000 2.711 10 F HA 0.732 5.259 4.527 0.000 0.000 0.313 10 F C -1.232 174.547 175.800 -0.035 0.000 1.141 10 F CA -1.168 56.799 58.000 -0.054 0.000 0.941 10 F CB 1.925 40.898 39.000 -0.045 0.000 1.349 10 F HN 0.041 nan 8.300 nan 0.000 0.464 11 K N 2.105 122.550 120.400 0.074 0.000 2.695 11 K HA 0.466 4.787 4.320 0.000 0.000 0.255 11 K C -2.197 174.457 176.600 0.090 0.000 1.016 11 K CA -0.471 55.798 56.287 -0.029 0.000 0.928 11 K CB 1.316 33.778 32.500 -0.064 0.000 1.235 11 K HN 0.936 nan 8.250 nan 0.000 0.467 12 N N 1.323 120.100 118.700 0.129 0.000 2.321 12 N HA 0.308 5.048 4.740 0.000 0.000 0.290 12 N C -1.522 173.970 175.510 -0.030 0.000 1.212 12 N CA -0.866 52.234 53.050 0.083 0.000 0.767 12 N CB 1.548 40.141 38.487 0.175 0.000 1.494 12 N HN 0.313 nan 8.380 nan 0.000 0.479 13 Q N 0.652 120.345 119.800 -0.179 0.000 2.235 13 Q HA 0.752 5.092 4.340 0.000 0.000 0.250 13 Q C -0.825 175.005 176.000 -0.283 0.000 0.909 13 Q CA -0.455 55.077 55.803 -0.453 0.000 0.910 13 Q CB 1.648 29.670 28.738 -1.195 0.000 1.223 13 Q HN 0.710 nan 8.270 nan 0.000 0.432 14 A N 1.961 124.687 122.820 -0.156 0.000 2.527 14 A HA 0.765 5.086 4.320 0.000 0.000 0.293 14 A C -1.721 176.031 177.584 0.281 0.000 1.117 14 A CA -0.629 51.482 52.037 0.122 0.000 0.723 14 A CB 1.355 20.467 19.000 0.185 0.000 1.313 14 A HN 0.564 nan 8.150 nan 0.000 0.411 15 F N 0.700 120.808 119.950 0.262 0.000 2.449 15 F HA 0.657 5.184 4.527 0.001 0.000 0.342 15 F C -0.045 175.827 175.800 0.121 0.000 1.127 15 F CA -0.330 57.857 58.000 0.312 0.000 0.975 15 F CB 1.490 40.708 39.000 0.363 0.000 1.146 15 F HN 0.456 nan 8.300 nan 0.000 0.444 16 K N 7.056 127.053 120.400 -0.672 0.000 2.626 16 K HA 0.217 4.537 4.320 0.000 0.000 0.223 16 K C -0.757 175.385 176.600 -0.764 0.000 0.992 16 K CA -0.569 55.404 56.287 -0.522 0.000 1.024 16 K CB 0.264 32.639 32.500 -0.207 0.000 1.225 16 K HN 0.896 nan 8.250 nan 0.000 0.498 17 N N 2.850 121.003 118.700 -0.912 0.000 2.767 17 N HA -0.316 4.424 4.740 0.000 0.000 0.304 17 N C 0.522 175.752 175.510 -0.466 0.000 1.141 17 N CA 0.496 53.196 53.050 -0.583 0.000 0.772 17 N CB -0.693 37.676 38.487 -0.197 0.000 0.993 17 N HN 0.976 nan 8.380 nan 0.000 0.579 18 G N 0.732 109.220 108.800 -0.520 0.000 3.079 18 G HA2 -0.303 3.657 3.960 0.000 0.000 0.214 18 G HA3 -0.303 3.657 3.960 0.000 0.000 0.214 18 G C -0.204 174.514 174.900 -0.303 0.000 1.335 18 G CA 0.320 45.302 45.100 -0.197 0.000 0.822 18 G HN 0.601 nan 8.290 nan 0.000 0.545 19 E N 0.874 120.852 120.200 -0.369 0.000 2.313 19 E HA 0.631 4.981 4.350 0.000 0.000 0.272 19 E C -0.679 175.840 176.600 -0.135 0.000 1.038 19 E CA -0.569 55.690 56.400 -0.234 0.000 0.863 19 E CB 0.874 30.497 29.700 -0.129 0.000 1.060 19 E HN 0.150 nan 8.360 nan 0.000 0.402 20 F N 1.724 121.668 119.950 -0.009 0.000 2.404 20 F HA 0.450 4.977 4.527 0.000 0.000 0.339 20 F C 0.725 176.511 175.800 -0.023 0.000 1.105 20 F CA -1.258 56.767 58.000 0.042 0.000 1.087 20 F CB 0.510 39.579 39.000 0.115 0.000 1.143 20 F HN 0.272 nan 8.300 nan 0.000 0.491 21 I N -1.002 119.660 120.570 0.153 0.000 3.074 21 I HA 0.554 4.725 4.170 0.000 0.000 0.310 21 I C -1.068 175.054 176.117 0.009 0.000 1.153 21 I CA -1.042 60.297 61.300 0.066 0.000 0.993 21 I CB 2.498 40.532 38.000 0.057 0.000 1.237 21 I HN 0.479 nan 8.210 nan 0.000 0.443 22 E N 2.928 123.128 120.200 0.001 0.000 2.134 22 E HA 0.565 4.916 4.350 0.000 0.000 0.278 22 E C -1.631 174.969 176.600 -0.002 0.000 0.959 22 E CA -0.643 55.741 56.400 -0.027 0.000 0.783 22 E CB 1.926 31.602 29.700 -0.041 0.000 1.095 22 E HN 0.561 nan 8.360 nan 0.000 0.399 23 V N 3.712 123.638 119.914 0.021 0.000 2.667 23 V HA 0.505 4.626 4.120 0.000 0.000 0.308 23 V C 0.377 176.377 176.094 -0.156 0.000 1.048 23 V CA -0.466 61.849 62.300 0.025 0.000 0.928 23 V CB 1.616 33.545 31.823 0.178 0.000 1.004 23 V HN 0.928 nan 8.190 nan 0.000 0.444 24 T N -0.767 113.546 114.554 -0.401 0.000 2.696 24 T HA 0.381 4.732 4.350 0.000 0.000 0.291 24 T C 0.643 174.694 174.700 -1.082 0.000 1.095 24 T CA -0.179 61.364 62.100 -0.929 0.000 1.026 24 T CB 1.872 70.448 68.868 -0.486 0.000 1.390 24 T HN 0.647 nan 8.240 nan 0.000 0.513 25 E N 0.700 120.251 120.200 -1.082 0.000 2.347 25 E HA -0.080 4.271 4.350 0.000 0.000 0.196 25 E C 1.296 177.796 176.600 -0.167 0.000 1.008 25 E CA 0.854 57.033 56.400 -0.368 0.000 0.852 25 E CB -0.357 29.264 29.700 -0.131 0.000 0.783 25 E HN 0.706 nan 8.360 nan 0.000 0.505 26 K N 1.066 121.339 120.400 -0.212 0.000 2.147 26 K HA -0.114 4.206 4.320 0.000 0.000 0.205 26 K C 1.540 178.109 176.600 -0.051 0.000 1.049 26 K CA 1.700 57.923 56.287 -0.105 0.000 0.936 26 K CB -0.066 32.370 32.500 -0.106 0.000 0.722 26 K HN 0.119 nan 8.250 nan 0.000 0.446 27 D N -0.642 119.722 120.400 -0.061 0.000 2.264 27 D HA -0.111 4.529 4.640 0.000 0.000 0.208 27 D C 1.705 178.069 176.300 0.106 0.000 0.966 27 D CA 1.515 55.535 54.000 0.033 0.000 0.864 27 D CB -0.043 40.793 40.800 0.060 0.000 0.933 27 D HN 0.378 nan 8.370 nan 0.000 0.499 28 T N -2.276 112.333 114.554 0.091 0.000 3.054 28 T HA 0.054 4.404 4.350 0.000 0.000 0.259 28 T C 0.770 175.536 174.700 0.110 0.000 1.092 28 T CA -0.190 62.008 62.100 0.164 0.000 1.121 28 T CB -0.133 68.877 68.868 0.237 0.000 0.912 28 T HN -0.029 nan 8.240 nan 0.000 0.489 29 E N 1.123 121.359 120.200 0.060 0.000 2.452 29 E HA 0.372 4.722 4.350 0.000 0.000 0.261 29 E C 1.336 177.957 176.600 0.035 0.000 0.987 29 E CA 0.766 57.184 56.400 0.030 0.000 0.926 29 E CB 0.084 29.790 29.700 0.009 0.000 0.934 29 E HN 0.501 nan 8.360 nan 0.000 0.452 30 G N 3.062 111.872 108.800 0.016 0.000 2.320 30 G HA2 -0.270 3.691 3.960 0.000 0.000 0.242 30 G HA3 -0.270 3.691 3.960 0.000 0.000 0.242 30 G C 0.371 175.308 174.900 0.060 0.000 1.033 30 G CA -0.043 45.077 45.100 0.032 0.000 0.620 30 G HN 0.404 nan 8.290 nan 0.000 0.517 31 R N -0.894 119.652 120.500 0.077 0.000 2.797 31 R HA 0.598 4.938 4.340 0.000 0.000 0.251 31 R C -0.805 175.556 176.300 0.101 0.000 1.107 31 R CA -0.856 55.330 56.100 0.142 0.000 1.084 31 R CB 0.518 30.918 30.300 0.167 0.000 1.205 31 R HN 0.169 nan 8.270 nan 0.000 0.515 32 W N 0.245 121.605 121.300 0.100 0.000 2.390 32 W HA 0.322 4.982 4.660 0.000 0.000 0.312 32 W C -0.100 176.497 176.519 0.129 0.000 1.123 32 W CA 0.225 57.638 57.345 0.113 0.000 1.202 32 W CB 1.367 30.876 29.460 0.082 0.000 1.251 32 W HN 0.333 nan 8.180 nan 0.000 0.511 33 S N 1.497 117.374 115.700 0.296 0.000 2.600 33 S HA 0.766 5.237 4.470 0.000 0.000 0.300 33 S C -1.143 173.598 174.600 0.235 0.000 1.087 33 S CA -0.926 57.431 58.200 0.260 0.000 0.965 33 S CB 1.976 65.365 63.200 0.315 0.000 1.089 33 S HN 0.131 nan 8.310 nan 0.000 0.496 34 V N 2.306 122.262 119.914 0.071 0.000 2.525 34 V HA 0.452 4.573 4.120 0.000 0.000 0.299 34 V C -1.605 174.459 176.094 -0.050 0.000 1.034 34 V CA -0.519 61.842 62.300 0.102 0.000 0.863 34 V CB 1.042 32.903 31.823 0.064 0.000 0.999 34 V HN 0.844 nan 8.190 nan 0.000 0.423 35 F N 5.064 125.094 119.950 0.134 0.000 2.334 35 F HA 0.467 4.995 4.527 0.000 0.000 0.367 35 F C -0.171 175.661 175.800 0.052 0.000 1.115 35 F CA -0.414 57.566 58.000 -0.033 0.000 1.116 35 F CB 1.164 39.955 39.000 -0.347 0.000 1.230 35 F HN 0.455 nan 8.300 nan 0.000 0.484 36 F N 5.527 125.457 119.950 -0.033 0.000 2.309 36 F HA 0.455 4.982 4.527 0.000 0.000 0.366 36 F C -0.735 175.128 175.800 0.104 0.000 1.104 36 F CA -1.084 56.948 58.000 0.053 0.000 1.179 36 F CB -0.158 38.816 39.000 -0.042 0.000 1.437 36 F HN 0.168 nan 8.300 nan 0.000 0.528 37 F N 5.266 125.165 119.950 -0.084 0.000 2.418 37 F HA 0.381 4.908 4.527 0.000 0.000 0.341 37 F C -0.245 175.532 175.800 -0.038 0.000 1.120 37 F CA -0.077 57.907 58.000 -0.027 0.000 1.232 37 F CB 0.624 39.603 39.000 -0.035 0.000 1.175 37 F HN 0.441 nan 8.300 nan 0.000 0.569 38 Y N 0.466 120.849 120.300 0.138 0.000 2.624 38 Y HA 0.470 5.021 4.550 0.000 0.000 0.334 38 Y C -2.798 173.181 175.900 0.131 0.000 1.155 38 Y CA -2.609 55.550 58.100 0.098 0.000 1.046 38 Y CB 0.717 39.275 38.460 0.164 0.000 1.316 38 Y HN 0.213 nan 8.280 nan 0.000 0.457 39 P HA 0.041 nan 4.420 nan 0.000 0.213 39 P C -0.348 176.950 177.300 -0.004 0.000 1.170 39 P CA 2.870 66.007 63.100 0.061 0.000 0.898 39 P CB 0.152 31.915 31.700 0.104 0.000 0.787 40 A N -2.307 120.584 122.820 0.119 0.000 2.586 40 A HA 0.471 4.791 4.320 0.000 0.000 0.291 40 A C -1.629 175.956 177.584 0.002 0.000 1.062 40 A CA -0.645 51.408 52.037 0.027 0.000 0.666 40 A CB 0.282 19.267 19.000 -0.026 0.000 1.281 40 A HN -0.154 nan 8.150 nan 0.000 0.421 41 D N -0.681 119.532 120.400 -0.312 0.000 2.348 41 D HA 0.628 5.268 4.640 0.000 0.000 0.249 41 D C 0.252 175.990 176.300 -0.936 0.000 1.110 41 D CA 0.098 53.284 54.000 -1.356 0.000 0.967 41 D CB 0.007 40.209 40.800 -0.998 0.000 1.139 41 D HN 0.538 nan 8.370 nan 0.000 0.466 42 F N -1.697 117.442 119.950 -1.351 0.000 3.100 42 F HA -0.273 4.254 4.527 -0.001 0.000 0.284 42 F C 0.972 176.745 175.800 -0.045 0.000 0.875 42 F CA 0.653 58.452 58.000 -0.335 0.000 1.039 42 F CB -2.175 36.679 39.000 -0.244 0.000 1.111 42 F HN 0.228 nan 8.300 nan 0.000 0.575 43 T N -3.126 111.486 114.554 0.096 0.000 2.874 43 T HA 0.418 4.768 4.350 0.000 0.000 0.281 43 T C 0.681 175.600 174.700 0.366 0.000 0.994 43 T CA -0.698 61.457 62.100 0.091 0.000 1.015 43 T CB 0.921 69.834 68.868 0.074 0.000 1.028 43 T HN -0.007 nan 8.240 nan 0.000 0.523 44 F N 0.317 120.344 119.950 0.128 0.000 2.804 44 F HA 0.268 4.796 4.527 0.002 0.000 0.303 44 F C 0.909 176.775 175.800 0.109 0.000 1.154 44 F CA -1.328 56.743 58.000 0.118 0.000 1.401 44 F CB -1.333 37.720 39.000 0.088 0.000 1.106 44 F HN 0.259 nan 8.300 nan 0.000 0.568 45 V N -1.189 118.899 119.914 0.290 0.000 3.403 45 V HA 0.059 4.180 4.120 0.000 0.000 0.305 45 V C 0.530 176.739 176.094 0.192 0.000 1.060 45 V CA -1.177 61.246 62.300 0.205 0.000 1.053 45 V CB 1.460 33.386 31.823 0.171 0.000 1.198 45 V HN 0.024 nan 8.190 nan 0.000 0.447 46 C N 2.646 122.031 119.300 0.141 0.000 2.349 46 C HA 0.305 4.766 4.460 0.000 0.000 0.348 46 C C -1.072 173.976 174.990 0.096 0.000 1.223 46 C CA -0.648 58.433 59.018 0.105 0.000 1.746 46 C CB 0.000 27.783 27.740 0.072 0.000 2.360 46 C HN 0.735 nan 8.230 nan 0.000 0.533 47 P HA -0.020 nan 4.420 nan 0.000 0.250 47 P C 1.310 178.573 177.300 -0.061 0.000 1.239 47 P CA 0.819 63.910 63.100 -0.016 0.000 0.756 47 P CB -0.043 31.558 31.700 -0.164 0.000 1.013 48 T N -0.502 114.047 114.554 -0.009 0.000 2.635 48 T HA -0.223 4.128 4.350 0.000 0.000 0.267 48 T C 1.573 176.266 174.700 -0.012 0.000 1.040 48 T CA 1.379 63.471 62.100 -0.013 0.000 1.156 48 T CB -0.527 68.352 68.868 0.018 0.000 0.863 48 T HN 0.369 nan 8.240 nan 0.000 0.430 49 E N 0.545 120.773 120.200 0.047 0.000 2.086 49 E HA -0.145 4.206 4.350 0.000 0.000 0.200 49 E C 2.242 178.788 176.600 -0.090 0.000 1.012 49 E CA 1.117 57.577 56.400 0.099 0.000 0.812 49 E CB -0.322 29.565 29.700 0.311 0.000 0.743 49 E HN 0.428 nan 8.360 nan 0.000 0.453 50 L N -0.170 120.985 121.223 -0.114 0.000 2.044 50 L HA -0.066 4.275 4.340 0.000 0.000 0.205 50 L C 2.592 179.346 176.870 -0.193 0.000 1.075 50 L CA 1.056 55.745 54.840 -0.252 0.000 0.747 50 L CB -0.578 41.332 42.059 -0.248 0.000 0.903 50 L HN 0.225 nan 8.230 nan 0.000 0.435 51 G N -0.130 108.566 108.800 -0.175 0.000 2.440 51 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 51 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 51 G C 1.075 175.928 174.900 -0.079 0.000 1.154 51 G CA 1.039 46.049 45.100 -0.150 0.000 0.767 51 G HN 0.326 nan 8.290 nan 0.000 0.552 52 D N 0.444 120.809 120.400 -0.059 0.000 2.123 52 D HA -0.121 4.519 4.640 0.000 0.000 0.196 52 D C 2.729 179.069 176.300 0.066 0.000 0.992 52 D CA 0.988 54.999 54.000 0.019 0.000 0.833 52 D CB -0.727 40.072 40.800 -0.002 0.000 0.954 52 D HN 0.238 nan 8.370 nan 0.000 0.455 53 V N 1.517 121.378 119.914 -0.088 0.000 2.332 53 V HA -0.271 3.849 4.120 0.000 0.000 0.248 53 V C 2.580 178.771 176.094 0.161 0.000 1.055 53 V CA 1.856 64.104 62.300 -0.087 0.000 1.038 53 V CB -0.940 30.657 31.823 -0.377 0.000 0.651 53 V HN 0.223 nan 8.190 nan 0.000 0.450 54 A N -0.034 122.879 122.820 0.154 0.000 1.908 54 A HA -0.270 4.051 4.320 0.000 0.000 0.218 54 A C 1.970 179.622 177.584 0.114 0.000 1.181 54 A CA 1.989 54.075 52.037 0.081 0.000 0.627 54 A CB -0.703 18.215 19.000 -0.138 0.000 0.818 54 A HN 0.535 nan 8.150 nan 0.000 0.445 55 D N -0.695 119.761 120.400 0.094 0.000 2.228 55 D HA -0.148 4.492 4.640 0.000 0.000 0.203 55 D C 0.881 177.156 176.300 -0.042 0.000 0.988 55 D CA 1.471 55.484 54.000 0.022 0.000 0.864 55 D CB -0.318 40.482 40.800 0.000 0.000 0.928 55 D HN 0.713 nan 8.370 nan 0.000 0.469 56 H N -1.991 117.107 119.070 0.046 0.000 2.594 56 H HA 0.110 4.666 4.556 0.000 0.000 0.279 56 H C 0.997 176.390 175.328 0.108 0.000 1.042 56 H CA -0.343 55.734 56.048 0.048 0.000 1.177 56 H CB -0.058 29.715 29.762 0.020 0.000 1.524 56 H HN 0.035 nan 8.280 nan 0.000 0.537 57 Y N 2.076 122.434 120.300 0.096 0.000 2.256 57 Y HA -0.220 4.330 4.550 0.001 0.000 0.288 57 Y C 1.900 177.818 175.900 0.030 0.000 1.155 57 Y CA 1.306 59.449 58.100 0.073 0.000 1.203 57 Y CB 0.113 38.621 38.460 0.081 0.000 0.980 57 Y HN 0.205 nan 8.280 nan 0.000 0.530 58 E N 0.227 120.453 120.200 0.042 0.000 2.019 58 E HA -0.334 4.016 4.350 0.000 0.000 0.208 58 E C 2.148 178.693 176.600 -0.091 0.000 1.030 58 E CA 1.824 58.192 56.400 -0.053 0.000 0.856 58 E CB -0.652 29.028 29.700 -0.034 0.000 0.781 58 E HN 0.650 nan 8.360 nan 0.000 0.471 59 E N 0.696 120.871 120.200 -0.040 0.000 2.049 59 E HA -0.218 4.132 4.350 0.000 0.000 0.198 59 E C 2.498 179.064 176.600 -0.056 0.000 1.007 59 E CA 1.320 57.699 56.400 -0.035 0.000 0.809 59 E CB -0.263 29.442 29.700 0.010 0.000 0.749 59 E HN 0.135 nan 8.360 nan 0.000 0.450 60 L N 0.378 121.581 121.223 -0.033 0.000 2.021 60 L HA -0.279 4.061 4.340 0.000 0.000 0.215 60 L C 2.908 179.694 176.870 -0.141 0.000 1.074 60 L CA 1.727 56.535 54.840 -0.053 0.000 0.760 60 L CB -0.457 41.612 42.059 0.016 0.000 0.889 60 L HN 0.257 nan 8.230 nan 0.000 0.433 61 Q N 0.155 119.779 119.800 -0.293 0.000 2.124 61 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 61 Q C 2.080 177.972 176.000 -0.179 0.000 0.977 61 Q CA 1.613 57.208 55.803 -0.347 0.000 0.850 61 Q CB -0.002 28.400 28.738 -0.559 0.000 0.901 61 Q HN 0.354 nan 8.270 nan 0.000 0.429 62 K N -0.356 119.961 120.400 -0.139 0.000 2.026 62 K HA -0.092 4.229 4.320 0.000 0.000 0.208 62 K C 1.671 178.227 176.600 -0.073 0.000 1.048 62 K CA 1.237 57.470 56.287 -0.090 0.000 0.929 62 K CB -0.259 32.198 32.500 -0.073 0.000 0.713 62 K HN 0.214 nan 8.250 nan 0.000 0.439 63 L N 0.811 121.987 121.223 -0.079 0.000 2.700 63 L HA -0.001 4.339 4.340 0.000 0.000 0.240 63 L C 0.854 177.685 176.870 -0.065 0.000 1.162 63 L CA 0.403 55.191 54.840 -0.087 0.000 0.874 63 L CB -0.808 41.187 42.059 -0.107 0.000 1.001 63 L HN 0.460 nan 8.230 nan 0.000 0.447 64 G N 0.179 108.959 108.800 -0.034 0.000 2.249 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 64 G C -0.031 174.923 174.900 0.090 0.000 1.036 64 G CA 0.195 45.311 45.100 0.027 0.000 0.824 64 G HN 0.170 nan 8.290 nan 0.000 0.504 65 V N 0.701 120.638 119.914 0.038 0.000 2.417 65 V HA 0.471 4.591 4.120 0.000 0.000 0.291 65 V C -0.049 176.059 176.094 0.023 0.000 1.024 65 V CA -1.027 61.330 62.300 0.094 0.000 0.861 65 V CB 1.819 33.686 31.823 0.074 0.000 0.985 65 V HN 0.301 nan 8.190 nan 0.000 0.436 66 D N 2.550 122.966 120.400 0.027 0.000 2.268 66 D HA 0.603 5.243 4.640 0.000 0.000 0.249 66 D C -0.881 175.277 176.300 -0.235 0.000 1.008 66 D CA -0.204 53.733 54.000 -0.106 0.000 0.939 66 D CB 2.761 43.438 40.800 -0.204 0.000 1.170 66 D HN 0.260 nan 8.370 nan 0.000 0.468 67 V N 1.948 121.640 119.914 -0.371 0.000 2.483 67 V HA 0.264 4.384 4.120 0.000 0.000 0.297 67 V C -1.262 174.400 176.094 -0.719 0.000 1.027 67 V CA -0.737 61.258 62.300 -0.509 0.000 0.855 67 V CB 1.092 32.564 31.823 -0.586 0.000 0.995 67 V HN 0.403 nan 8.190 nan 0.000 0.424 68 Y N 2.511 122.594 120.300 -0.362 0.000 2.376 68 Y HA 0.517 5.068 4.550 0.000 0.000 0.326 68 Y C 0.762 176.537 175.900 -0.208 0.000 0.970 68 Y CA -0.669 57.267 58.100 -0.272 0.000 1.248 68 Y CB 1.838 40.032 38.460 -0.444 0.000 1.117 68 Y HN 0.666 nan 8.280 nan 0.000 0.476 69 S N 1.836 117.575 115.700 0.065 0.000 2.586 69 S HA 0.824 5.295 4.470 0.000 0.000 0.274 69 S C -0.569 174.134 174.600 0.173 0.000 1.281 69 S CA -0.614 57.703 58.200 0.195 0.000 1.035 69 S CB 1.580 64.999 63.200 0.366 0.000 0.962 69 S HN 0.330 nan 8.310 nan 0.000 0.512 70 V N 1.773 121.707 119.914 0.034 0.000 2.760 70 V HA 0.843 4.963 4.120 0.000 0.000 0.309 70 V C -0.226 175.720 176.094 -0.247 0.000 1.077 70 V CA -0.458 61.748 62.300 -0.157 0.000 0.910 70 V CB 1.664 33.065 31.823 -0.704 0.000 1.008 70 V HN 1.209 nan 8.190 nan 0.000 0.424 71 S N 1.370 116.983 115.700 -0.145 0.000 2.607 71 S HA 0.469 4.940 4.470 0.000 0.000 0.273 71 S C 0.325 174.905 174.600 -0.032 0.000 1.148 71 S CA 0.177 58.197 58.200 -0.300 0.000 0.833 71 S CB 2.139 64.930 63.200 -0.682 0.000 1.130 71 S HN 1.169 nan 8.310 nan 0.000 0.470 72 T N -0.591 113.942 114.554 -0.034 0.000 3.366 72 T HA 0.264 4.614 4.350 0.000 0.000 0.249 72 T C -0.167 174.524 174.700 -0.015 0.000 1.028 72 T CA -0.189 61.912 62.100 0.001 0.000 0.938 72 T CB -0.754 68.117 68.868 0.005 0.000 1.046 72 T HN 0.523 nan 8.240 nan 0.000 0.587 73 D N 2.829 123.215 120.400 -0.024 0.000 2.294 73 D HA 0.286 4.926 4.640 0.000 0.000 0.250 73 D C 0.600 176.784 176.300 -0.194 0.000 1.058 73 D CA -0.036 53.925 54.000 -0.066 0.000 0.950 73 D CB 1.907 42.714 40.800 0.011 0.000 1.158 73 D HN 0.476 nan 8.370 nan 0.000 0.453 74 T N -1.355 113.108 114.554 -0.152 0.000 2.868 74 T HA 0.041 4.391 4.350 0.000 0.000 0.292 74 T C 1.619 176.110 174.700 -0.348 0.000 1.028 74 T CA -0.451 61.564 62.100 -0.141 0.000 1.059 74 T CB 0.660 69.530 68.868 0.002 0.000 0.991 74 T HN 0.427 nan 8.240 nan 0.000 0.531 75 H N 0.688 119.481 119.070 -0.461 0.000 2.518 75 H HA -0.060 4.496 4.556 0.001 0.000 0.289 75 H C 1.433 176.593 175.328 -0.279 0.000 1.051 75 H CA 1.048 56.838 56.048 -0.430 0.000 1.280 75 H CB -0.857 28.567 29.762 -0.563 0.000 1.380 75 H HN 0.701 nan 8.280 nan 0.000 0.566 76 F N 2.274 121.893 119.950 -0.551 0.000 2.146 76 F HA -0.172 4.355 4.527 0.000 0.000 0.298 76 F C 3.020 178.817 175.800 -0.006 0.000 1.096 76 F CA 1.787 59.655 58.000 -0.221 0.000 1.275 76 F CB -0.334 38.517 39.000 -0.248 0.000 1.008 76 F HN 0.317 nan 8.300 nan 0.000 0.480 77 T N -2.851 111.806 114.554 0.171 0.000 2.821 77 T HA -0.209 4.141 4.350 0.000 0.000 0.267 77 T C 1.705 176.633 174.700 0.381 0.000 1.046 77 T CA 1.602 63.861 62.100 0.265 0.000 1.139 77 T CB -0.664 68.317 68.868 0.188 0.000 0.871 77 T HN 0.200 nan 8.240 nan 0.000 0.454 78 H N 1.719 120.914 119.070 0.208 0.000 2.352 78 H HA 0.079 4.635 4.556 -0.000 0.000 0.299 78 H C 2.342 177.665 175.328 -0.008 0.000 1.097 78 H CA 1.661 57.844 56.048 0.226 0.000 1.311 78 H CB -0.447 29.482 29.762 0.279 0.000 1.377 78 H HN 0.527 nan 8.280 nan 0.000 0.504 79 K N 0.639 120.959 120.400 -0.133 0.000 2.009 79 K HA -0.104 4.216 4.320 0.000 0.000 0.210 79 K C 2.310 178.830 176.600 -0.133 0.000 1.049 79 K CA 1.371 57.219 56.287 -0.732 0.000 0.929 79 K CB -0.165 32.118 32.500 -0.360 0.000 0.714 79 K HN 0.196 nan 8.250 nan 0.000 0.440 80 A N 0.025 122.945 122.820 0.166 0.000 2.070 80 A HA -0.167 4.154 4.320 0.000 0.000 0.220 80 A C 1.805 179.694 177.584 0.509 0.000 1.159 80 A CA 1.277 53.510 52.037 0.326 0.000 0.656 80 A CB -0.801 18.422 19.000 0.372 0.000 0.800 80 A HN 0.735 nan 8.150 nan 0.000 0.453 81 W N -0.431 120.942 121.300 0.123 0.000 2.481 81 W HA 0.004 4.663 4.660 -0.001 0.000 0.293 81 W C 2.078 178.516 176.519 -0.136 0.000 1.201 81 W CA 1.231 58.406 57.345 -0.283 0.000 1.328 81 W CB -0.812 28.303 29.460 -0.575 0.000 1.112 81 W HN 0.619 nan 8.180 nan 0.000 0.546 82 H N 0.156 119.202 119.070 -0.040 0.000 2.353 82 H HA -0.136 4.421 4.556 0.001 0.000 0.298 82 H C 1.443 176.712 175.328 -0.099 0.000 1.103 82 H CA 2.353 58.316 56.048 -0.142 0.000 1.293 82 H CB -0.290 29.424 29.762 -0.080 0.000 1.372 82 H HN -0.046 nan 8.280 nan 0.000 0.501 83 S N -0.799 114.906 115.700 0.007 0.000 2.560 83 S HA 0.293 4.763 4.470 0.000 0.000 0.227 83 S C 0.468 175.087 174.600 0.032 0.000 1.280 83 S CA 0.032 58.226 58.200 -0.010 0.000 1.260 83 S CB 0.148 63.406 63.200 0.097 0.000 1.002 83 S HN 0.487 nan 8.310 nan 0.000 0.509 84 S N -1.087 114.614 115.700 0.001 0.000 2.631 84 S HA 0.294 4.764 4.470 0.000 0.000 0.248 84 S C -0.098 174.511 174.600 0.016 0.000 0.949 84 S CA 0.074 58.327 58.200 0.088 0.000 1.470 84 S CB 0.063 63.438 63.200 0.292 0.000 1.248 84 S HN 0.529 nan 8.310 nan 0.000 0.662 85 S N 0.566 116.173 115.700 -0.154 0.000 2.571 85 S HA 0.505 4.975 4.470 0.000 0.000 0.284 85 S C 0.556 174.985 174.600 -0.286 0.000 1.128 85 S CA -0.416 57.639 58.200 -0.243 0.000 0.970 85 S CB 1.579 64.484 63.200 -0.493 0.000 1.039 85 S HN 0.169 nan 8.310 nan 0.000 0.485 86 E N 2.554 122.631 120.200 -0.205 0.000 2.021 86 E HA -0.145 4.206 4.350 0.000 0.000 0.200 86 E C 2.046 178.498 176.600 -0.247 0.000 1.015 86 E CA 2.469 58.753 56.400 -0.193 0.000 0.824 86 E CB -0.981 28.640 29.700 -0.131 0.000 0.762 86 E HN 0.931 nan 8.360 nan 0.000 0.454 87 T N 1.155 115.559 114.554 -0.251 0.000 2.720 87 T HA -0.129 4.221 4.350 0.000 0.000 0.268 87 T C 2.031 176.510 174.700 -0.369 0.000 1.037 87 T CA 1.197 63.136 62.100 -0.268 0.000 1.144 87 T CB -0.302 68.425 68.868 -0.235 0.000 0.864 87 T HN 0.006 nan 8.240 nan 0.000 0.444 88 I N 2.513 122.771 120.570 -0.520 0.000 2.423 88 I HA -0.091 4.079 4.170 0.000 0.000 0.254 88 I C 2.983 178.792 176.117 -0.512 0.000 1.151 88 I CA 1.089 62.016 61.300 -0.622 0.000 1.421 88 I CB -1.777 35.640 38.000 -0.972 0.000 1.079 88 I HN 0.340 nan 8.210 nan 0.000 0.431 89 A N 0.971 123.460 122.820 -0.552 0.000 2.067 89 A HA -0.158 4.162 4.320 0.000 0.000 0.219 89 A C 2.218 179.555 177.584 -0.411 0.000 1.158 89 A CA 0.965 52.589 52.037 -0.690 0.000 0.661 89 A CB -0.416 18.312 19.000 -0.453 0.000 0.801 89 A HN 0.411 nan 8.150 nan 0.000 0.452 90 K N -0.210 120.011 120.400 -0.297 0.000 2.365 90 K HA 0.070 4.391 4.320 0.000 0.000 0.199 90 K C -0.061 176.397 176.600 -0.237 0.000 1.045 90 K CA 0.307 56.467 56.287 -0.211 0.000 0.962 90 K CB -0.241 32.146 32.500 -0.188 0.000 0.759 90 K HN 0.498 nan 8.250 nan 0.000 0.469 91 I N 2.312 122.699 120.570 -0.304 0.000 2.664 91 I HA -0.077 4.093 4.170 0.000 0.000 0.284 91 I C 0.991 176.867 176.117 -0.401 0.000 1.154 91 I CA 0.305 61.264 61.300 -0.567 0.000 1.402 91 I CB 0.437 38.061 38.000 -0.627 0.000 1.395 91 I HN -0.088 nan 8.210 nan 0.000 0.545 92 K N 5.444 125.482 120.400 -0.602 0.000 2.374 92 K HA 0.131 4.451 4.320 0.000 0.000 0.202 92 K C -0.514 175.811 176.600 -0.459 0.000 1.040 92 K CA -0.052 56.020 56.287 -0.358 0.000 1.085 92 K CB 0.274 32.715 32.500 -0.098 0.000 0.873 92 K HN 0.535 nan 8.250 nan 0.000 0.539 93 Y N -1.083 118.832 120.300 -0.642 0.000 2.335 93 Y HA 0.680 5.231 4.550 0.001 0.000 0.323 93 Y C 0.196 175.940 175.900 -0.260 0.000 1.224 93 Y CA -2.670 55.097 58.100 -0.555 0.000 1.241 93 Y CB 0.270 38.285 38.460 -0.741 0.000 1.235 93 Y HN -0.123 nan 8.280 nan 0.000 0.492 94 A N 4.333 127.186 122.820 0.054 0.000 2.548 94 A HA 0.275 4.596 4.320 0.000 0.000 0.247 94 A C -0.168 177.559 177.584 0.238 0.000 1.067 94 A CA -0.203 51.901 52.037 0.112 0.000 0.757 94 A CB -0.643 18.449 19.000 0.153 0.000 0.996 94 A HN 0.845 nan 8.150 nan 0.000 0.504 95 M N 4.331 124.095 119.600 0.274 0.000 2.152 95 M HA 0.282 4.763 4.480 0.000 0.000 0.354 95 M C -0.548 176.038 176.300 0.477 0.000 1.173 95 M CA 0.169 55.676 55.300 0.345 0.000 1.110 95 M CB 0.251 33.045 32.600 0.323 0.000 1.366 95 M HN 0.537 nan 8.290 nan 0.000 0.415 96 I N 1.842 122.643 120.570 0.385 0.000 2.634 96 I HA 0.241 4.412 4.170 0.000 0.000 0.284 96 I C 0.980 177.321 176.117 0.372 0.000 1.124 96 I CA -0.148 61.350 61.300 0.329 0.000 1.417 96 I CB 0.831 38.967 38.000 0.227 0.000 1.396 96 I HN 0.624 nan 8.210 nan 0.000 0.571 97 G N 3.035 111.939 108.800 0.173 0.000 2.379 97 G HA2 0.374 4.334 3.960 0.000 0.000 0.327 97 G HA3 0.374 4.334 3.960 0.000 0.000 0.327 97 G C -0.800 174.128 174.900 0.047 0.000 1.145 97 G CA -0.132 44.980 45.100 0.019 0.000 0.905 97 G HN 0.691 nan 8.290 nan 0.000 0.466 98 D N 1.982 122.408 120.400 0.043 0.000 2.945 98 D HA 0.271 4.911 4.640 0.000 0.000 0.369 98 D C -1.070 175.252 176.300 0.037 0.000 1.294 98 D CA -1.358 52.675 54.000 0.054 0.000 0.778 98 D CB 1.164 42.016 40.800 0.086 0.000 1.188 98 D HN 0.185 nan 8.370 nan 0.000 0.479 99 P HA -0.154 nan 4.420 nan 0.000 0.223 99 P C 1.194 178.506 177.300 0.021 0.000 1.144 99 P CA 1.153 64.265 63.100 0.019 0.000 0.783 99 P CB 0.033 31.748 31.700 0.025 0.000 0.771 100 T N -5.514 109.055 114.554 0.026 0.000 3.057 100 T HA 0.291 4.641 4.350 0.000 0.000 0.254 100 T C 1.652 176.364 174.700 0.019 0.000 1.094 100 T CA 0.793 62.906 62.100 0.021 0.000 1.088 100 T CB -0.930 67.951 68.868 0.022 0.000 0.934 100 T HN 0.212 nan 8.240 nan 0.000 0.497 101 G N 0.874 109.691 108.800 0.029 0.000 2.162 101 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 101 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 101 G C 1.131 176.045 174.900 0.025 0.000 0.976 101 G CA 0.366 45.484 45.100 0.030 0.000 0.655 101 G HN 1.062 nan 8.290 nan 0.000 0.533 102 A N -0.434 122.402 122.820 0.026 0.000 1.873 102 A HA 0.291 4.611 4.320 0.000 0.000 0.215 102 A C 2.370 179.959 177.584 0.009 0.000 1.186 102 A CA 2.200 54.244 52.037 0.012 0.000 0.616 102 A CB -0.297 18.716 19.000 0.021 0.000 0.823 102 A HN 1.273 nan 8.150 nan 0.000 0.442 103 L N 0.092 121.343 121.223 0.047 0.000 2.012 103 L HA -0.124 4.217 4.340 0.000 0.000 0.210 103 L C 2.401 179.358 176.870 0.144 0.000 1.073 103 L CA 2.889 57.750 54.840 0.036 0.000 0.748 103 L CB -1.443 40.630 42.059 0.022 0.000 0.891 103 L HN 0.388 nan 8.230 nan 0.000 0.431 104 T N -0.073 114.603 114.554 0.203 0.000 2.665 104 T HA -0.225 4.125 4.350 0.000 0.000 0.268 104 T C 1.972 176.622 174.700 -0.083 0.000 1.035 104 T CA 1.868 64.033 62.100 0.109 0.000 1.151 104 T CB -0.236 68.690 68.868 0.097 0.000 0.862 104 T HN 0.385 nan 8.240 nan 0.000 0.438 105 R N 0.894 121.359 120.500 -0.058 0.000 2.148 105 R HA 0.053 4.393 4.340 0.000 0.000 0.223 105 R C 2.220 178.429 176.300 -0.153 0.000 1.088 105 R CA 0.786 56.829 56.100 -0.095 0.000 0.985 105 R CB -0.182 30.079 30.300 -0.065 0.000 0.880 105 R HN 0.339 nan 8.270 nan 0.000 0.451 106 N N 0.209 118.787 118.700 -0.203 0.000 2.309 106 N HA -0.110 4.631 4.740 0.000 0.000 0.182 106 N C 0.684 175.867 175.510 -0.546 0.000 1.018 106 N CA 1.119 53.950 53.050 -0.366 0.000 0.876 106 N CB -0.027 38.180 38.487 -0.467 0.000 0.972 106 N HN 0.126 nan 8.380 nan 0.000 0.434 107 F N 1.014 120.718 119.950 -0.409 0.000 2.645 107 F HA 0.118 4.645 4.527 0.001 0.000 0.300 107 F C 0.541 176.099 175.800 -0.405 0.000 1.115 107 F CA -0.695 56.938 58.000 -0.611 0.000 1.355 107 F CB -0.295 38.084 39.000 -1.035 0.000 1.026 107 F HN -0.131 nan 8.300 nan 0.000 0.536 108 D N 1.873 122.184 120.400 -0.148 0.000 2.706 108 D HA -0.322 4.318 4.640 0.000 0.000 0.230 108 D C 0.157 176.408 176.300 -0.082 0.000 1.184 108 D CA 0.658 54.604 54.000 -0.091 0.000 0.628 108 D CB -1.216 39.556 40.800 -0.047 0.000 1.019 108 D HN 0.485 nan 8.370 nan 0.000 0.415 109 N N 0.116 118.714 118.700 -0.169 0.000 2.610 109 N HA 0.152 4.892 4.740 0.000 0.000 0.307 109 N C -0.665 174.743 175.510 -0.171 0.000 1.813 109 N CA -0.531 52.398 53.050 -0.201 0.000 0.901 109 N CB 0.114 38.350 38.487 -0.418 0.000 1.354 109 N HN 0.133 nan 8.380 nan 0.000 0.491 110 M N 1.125 120.665 119.600 -0.101 0.000 2.364 110 M HA 0.388 4.868 4.480 0.000 0.000 0.334 110 M C -0.695 175.580 176.300 -0.042 0.000 1.107 110 M CA -0.304 54.959 55.300 -0.063 0.000 0.988 110 M CB 1.149 33.719 32.600 -0.049 0.000 1.673 110 M HN -0.059 nan 8.290 nan 0.000 0.441 111 R N 3.517 123.999 120.500 -0.029 0.000 2.870 111 R HA 0.159 4.499 4.340 0.000 0.000 0.254 111 R C 0.305 176.594 176.300 -0.019 0.000 1.392 111 R CA -0.390 55.698 56.100 -0.021 0.000 1.322 111 R CB 0.070 30.362 30.300 -0.014 0.000 1.205 111 R HN 0.693 nan 8.270 nan 0.000 0.597 112 E N 1.034 121.221 120.200 -0.020 0.000 2.284 112 E HA -0.246 4.104 4.350 0.000 0.000 0.200 112 E C 0.620 177.211 176.600 -0.015 0.000 1.008 112 E CA 1.455 57.844 56.400 -0.018 0.000 0.829 112 E CB 0.197 29.886 29.700 -0.019 0.000 0.744 112 E HN 0.510 nan 8.360 nan 0.000 0.491 113 D N 0.145 120.537 120.400 -0.014 0.000 2.149 113 D HA -0.082 4.558 4.640 0.000 0.000 0.201 113 D C 1.553 177.846 176.300 -0.011 0.000 0.972 113 D CA 0.982 54.975 54.000 -0.011 0.000 0.835 113 D CB 0.205 40.999 40.800 -0.010 0.000 0.966 113 D HN 0.263 nan 8.370 nan 0.000 0.476 114 E N -1.712 118.481 120.200 -0.012 0.000 2.434 114 E HA 0.251 4.601 4.350 0.000 0.000 0.207 114 E C 0.918 177.510 176.600 -0.014 0.000 0.929 114 E CA 0.439 56.832 56.400 -0.013 0.000 1.001 114 E CB 1.077 30.770 29.700 -0.011 0.000 1.016 114 E HN 0.173 nan 8.360 nan 0.000 0.502 115 G N 1.766 110.558 108.800 -0.013 0.000 2.171 115 G HA2 -0.235 3.725 3.960 0.000 0.000 0.238 115 G HA3 -0.235 3.725 3.960 0.000 0.000 0.238 115 G C -0.193 174.700 174.900 -0.011 0.000 1.039 115 G CA 0.163 45.256 45.100 -0.012 0.000 0.759 115 G HN 0.089 nan 8.290 nan 0.000 0.501 116 L N -0.917 120.299 121.223 -0.011 0.000 2.371 116 L HA 0.893 5.233 4.340 0.000 0.000 0.262 116 L C 0.633 177.501 176.870 -0.005 0.000 1.006 116 L CA -0.887 53.946 54.840 -0.010 0.000 0.818 116 L CB 1.952 44.005 42.059 -0.010 0.000 1.354 116 L HN 0.307 nan 8.230 nan 0.000 0.415 117 A N 0.198 123.023 122.820 0.008 0.000 2.287 117 A HA 0.453 4.774 4.320 0.000 0.000 0.273 117 A C -0.643 176.949 177.584 0.015 0.000 1.091 117 A CA -0.407 51.642 52.037 0.020 0.000 0.817 117 A CB 0.316 19.409 19.000 0.156 0.000 1.069 117 A HN 0.730 nan 8.150 nan 0.000 0.492 118 D N -0.048 120.342 120.400 -0.016 0.000 2.340 118 D HA 0.244 4.884 4.640 0.000 0.000 0.251 118 D C -0.226 176.079 176.300 0.009 0.000 1.080 118 D CA -0.235 53.761 54.000 -0.007 0.000 0.971 118 D CB 0.770 41.551 40.800 -0.032 0.000 1.137 118 D HN 0.422 nan 8.370 nan 0.000 0.475 119 R N 0.591 121.091 120.500 0.001 0.000 2.488 119 R HA 0.361 4.701 4.340 0.000 0.000 0.306 119 R C -0.357 175.885 176.300 -0.096 0.000 1.271 119 R CA -0.013 56.064 56.100 -0.039 0.000 1.022 119 R CB 0.054 30.345 30.300 -0.016 0.000 1.054 119 R HN 0.231 nan 8.270 nan 0.000 0.500 120 A N 2.094 124.853 122.820 -0.102 0.000 2.486 120 A HA 0.591 4.911 4.320 0.000 0.000 0.300 120 A C -0.615 176.907 177.584 -0.102 0.000 1.048 120 A CA -0.645 51.310 52.037 -0.136 0.000 0.696 120 A CB 2.095 21.040 19.000 -0.091 0.000 1.278 120 A HN 0.396 nan 8.150 nan 0.000 0.405 121 T N 1.463 115.877 114.554 -0.233 0.000 2.841 121 T HA 0.705 5.056 4.350 0.000 0.000 0.283 121 T C -1.296 173.274 174.700 -0.217 0.000 1.000 121 T CA 0.027 62.098 62.100 -0.048 0.000 0.977 121 T CB 0.550 69.446 68.868 0.048 0.000 0.979 121 T HN 0.354 nan 8.240 nan 0.000 0.446 122 F N 1.186 121.208 119.950 0.121 0.000 2.529 122 F HA 0.582 5.109 4.527 0.000 0.000 0.320 122 F C -0.245 175.688 175.800 0.222 0.000 1.118 122 F CA -1.069 57.009 58.000 0.131 0.000 0.915 122 F CB 1.704 40.713 39.000 0.015 0.000 1.161 122 F HN 0.178 nan 8.300 nan 0.000 0.445 123 V N 4.375 124.515 119.914 0.376 0.000 2.370 123 V HA 0.521 4.642 4.120 0.000 0.000 0.279 123 V C -0.559 175.751 176.094 0.360 0.000 1.029 123 V CA -0.696 61.821 62.300 0.362 0.000 0.870 123 V CB 1.511 33.526 31.823 0.320 0.000 0.984 123 V HN 0.517 nan 8.190 nan 0.000 0.451 124 V N 4.926 125.041 119.914 0.336 0.000 2.409 124 V HA 0.394 4.514 4.120 0.000 0.000 0.291 124 V C -0.228 175.773 176.094 -0.154 0.000 1.020 124 V CA -0.913 61.499 62.300 0.186 0.000 0.848 124 V CB 1.908 33.935 31.823 0.340 0.000 0.990 124 V HN 0.999 nan 8.190 nan 0.000 0.430 125 D N 5.557 125.667 120.400 -0.484 0.000 2.377 125 D HA 0.245 4.885 4.640 0.000 0.000 0.245 125 D C -1.997 173.853 176.300 -0.750 0.000 1.196 125 D CA -2.256 50.966 54.000 -1.298 0.000 0.962 125 D CB 0.758 40.909 40.800 -1.082 0.000 1.127 125 D HN 0.190 nan 8.370 nan 0.000 0.471 126 P HA -0.157 nan 4.420 nan 0.000 0.221 126 P C 0.617 177.815 177.300 -0.170 0.000 1.141 126 P CA 1.455 64.355 63.100 -0.333 0.000 0.794 126 P CB 0.130 31.704 31.700 -0.211 0.000 0.764 127 Q N -2.113 117.579 119.800 -0.181 0.000 2.360 127 Q HA 0.315 4.656 4.340 0.000 0.000 0.202 127 Q C 1.462 177.422 176.000 -0.067 0.000 0.915 127 Q CA 0.720 56.468 55.803 -0.093 0.000 0.943 127 Q CB -0.628 28.064 28.738 -0.076 0.000 1.064 127 Q HN 0.200 nan 8.270 nan 0.000 0.511 128 G N -0.028 108.727 108.800 -0.075 0.000 2.141 128 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 128 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 128 G C -0.137 174.761 174.900 -0.004 0.000 0.982 128 G CA -0.246 44.849 45.100 -0.008 0.000 0.662 128 G HN 0.225 nan 8.290 nan 0.000 0.527 129 I N 1.554 122.102 120.570 -0.037 0.000 2.352 129 I HA 0.343 4.513 4.170 0.000 0.000 0.290 129 I C 1.257 177.402 176.117 0.047 0.000 1.036 129 I CA -1.486 59.812 61.300 -0.004 0.000 1.336 129 I CB 0.767 38.756 38.000 -0.018 0.000 1.407 129 I HN 0.056 nan 8.210 nan 0.000 0.497 130 I N 6.922 127.559 120.570 0.112 0.000 2.587 130 I HA -0.078 4.093 4.170 0.000 0.000 0.284 130 I C 1.324 177.544 176.117 0.171 0.000 1.134 130 I CA 0.279 61.706 61.300 0.211 0.000 1.410 130 I CB 0.498 38.680 38.000 0.304 0.000 1.392 130 I HN 0.541 nan 8.210 nan 0.000 0.545 131 Q N 5.248 125.163 119.800 0.192 0.000 2.378 131 Q HA 0.388 4.728 4.340 0.000 0.000 0.229 131 Q C 0.008 176.108 176.000 0.167 0.000 0.882 131 Q CA 0.236 56.147 55.803 0.179 0.000 0.936 131 Q CB 1.067 29.949 28.738 0.240 0.000 1.092 131 Q HN 0.748 nan 8.270 nan 0.000 0.535 132 A N 0.646 123.570 122.820 0.174 0.000 2.488 132 A HA 0.699 5.019 4.320 0.000 0.000 0.295 132 A C -1.132 176.461 177.584 0.014 0.000 1.045 132 A CA -0.539 51.558 52.037 0.100 0.000 0.703 132 A CB 1.103 20.164 19.000 0.103 0.000 1.271 132 A HN 0.112 nan 8.150 nan 0.000 0.400 133 I N 1.189 121.707 120.570 -0.087 0.000 2.569 133 I HA 0.582 4.753 4.170 0.000 0.000 0.296 133 I C -0.206 175.747 176.117 -0.274 0.000 1.028 133 I CA -0.359 60.737 61.300 -0.340 0.000 1.082 133 I CB 2.227 40.071 38.000 -0.260 0.000 1.264 133 I HN 0.831 nan 8.210 nan 0.000 0.429 134 E N 5.769 125.744 120.200 -0.375 0.000 2.287 134 E HA 0.602 4.952 4.350 0.000 0.000 0.274 134 E C -2.094 174.365 176.600 -0.235 0.000 0.896 134 E CA -0.513 55.757 56.400 -0.216 0.000 0.788 134 E CB 2.291 31.916 29.700 -0.124 0.000 1.244 134 E HN 0.368 nan 8.360 nan 0.000 0.408 135 V N 2.960 122.780 119.914 -0.156 0.000 2.686 135 V HA 0.612 4.732 4.120 0.000 0.000 0.306 135 V C -0.245 175.808 176.094 -0.068 0.000 1.065 135 V CA -0.572 61.656 62.300 -0.121 0.000 0.894 135 V CB 1.753 33.510 31.823 -0.109 0.000 1.004 135 V HN 0.849 nan 8.190 nan 0.000 0.424 136 T N 1.078 115.602 114.554 -0.049 0.000 2.896 136 T HA 0.892 5.242 4.350 0.000 0.000 0.297 136 T C -0.135 174.559 174.700 -0.009 0.000 1.108 136 T CA -0.165 61.922 62.100 -0.022 0.000 1.004 136 T CB 2.070 70.932 68.868 -0.009 0.000 1.159 136 T HN 1.163 nan 8.240 nan 0.000 0.499 137 A N 1.198 124.019 122.820 0.001 0.000 2.267 137 A HA 0.589 4.909 4.320 0.000 0.000 0.271 137 A C 0.490 178.088 177.584 0.023 0.000 1.131 137 A CA -0.588 51.454 52.037 0.010 0.000 0.818 137 A CB -0.148 18.858 19.000 0.009 0.000 1.118 137 A HN 0.857 nan 8.150 nan 0.000 0.501 138 E N -0.349 119.869 120.200 0.030 0.000 2.493 138 E HA 0.325 4.675 4.350 0.000 0.000 0.255 138 E C 1.099 177.725 176.600 0.043 0.000 0.999 138 E CA 1.564 57.990 56.400 0.044 0.000 0.934 138 E CB 0.534 30.260 29.700 0.043 0.000 0.940 138 E HN 1.190 nan 8.360 nan 0.000 0.473 139 G N 3.876 112.707 108.800 0.051 0.000 2.604 139 G HA2 -0.265 3.695 3.960 0.000 0.000 0.205 139 G HA3 -0.265 3.695 3.960 0.000 0.000 0.205 139 G C 0.411 175.336 174.900 0.043 0.000 1.186 139 G CA -0.205 44.923 45.100 0.047 0.000 0.753 139 G HN 0.493 nan 8.290 nan 0.000 0.526 140 I N 3.268 123.859 120.570 0.035 0.000 2.452 140 I HA 0.479 4.649 4.170 0.000 0.000 0.287 140 I C 1.296 177.436 176.117 0.040 0.000 1.079 140 I CA 0.426 61.745 61.300 0.031 0.000 1.387 140 I CB 0.975 38.987 38.000 0.020 0.000 1.404 140 I HN 0.347 nan 8.210 nan 0.000 0.522 141 G N 5.878 114.706 108.800 0.047 0.000 2.462 141 G HA2 0.577 4.537 3.960 0.000 0.000 0.319 141 G HA3 0.577 4.537 3.960 0.000 0.000 0.319 141 G C -0.442 174.497 174.900 0.066 0.000 1.171 141 G CA -0.756 44.384 45.100 0.066 0.000 0.920 141 G HN 0.531 nan 8.290 nan 0.000 0.499 142 R N 0.040 120.601 120.500 0.103 0.000 2.457 142 R HA 0.261 4.601 4.340 0.000 0.000 0.284 142 R C -0.810 175.543 176.300 0.088 0.000 1.024 142 R CA -0.549 55.615 56.100 0.107 0.000 1.025 142 R CB 1.331 31.743 30.300 0.187 0.000 1.063 142 R HN 0.499 nan 8.270 nan 0.000 0.493 143 D N 1.790 122.219 120.400 0.049 0.000 2.329 143 D HA 0.157 4.797 4.640 0.000 0.000 0.232 143 D C 0.562 176.839 176.300 -0.037 0.000 1.088 143 D CA -0.173 53.834 54.000 0.012 0.000 0.835 143 D CB 1.784 42.590 40.800 0.010 0.000 1.078 143 D HN 0.607 nan 8.370 nan 0.000 0.495 144 A N 3.313 126.068 122.820 -0.108 0.000 1.948 144 A HA -0.175 4.146 4.320 0.000 0.000 0.220 144 A C 2.169 179.548 177.584 -0.341 0.000 1.177 144 A CA 1.624 53.476 52.037 -0.309 0.000 0.636 144 A CB -0.190 18.483 19.000 -0.545 0.000 0.815 144 A HN 0.584 nan 8.150 nan 0.000 0.449 145 S N -0.432 115.164 115.700 -0.174 0.000 2.355 145 S HA -0.154 4.316 4.470 0.000 0.000 0.222 145 S C 1.803 176.377 174.600 -0.044 0.000 1.031 145 S CA 1.395 59.558 58.200 -0.061 0.000 0.993 145 S CB -0.431 62.788 63.200 0.031 0.000 0.859 145 S HN 0.780 nan 8.310 nan 0.000 0.453 146 D N 1.246 121.627 120.400 -0.031 0.000 2.149 146 D HA -0.118 4.522 4.640 0.000 0.000 0.198 146 D C 1.852 178.145 176.300 -0.012 0.000 0.990 146 D CA 0.672 54.665 54.000 -0.012 0.000 0.839 146 D CB -0.280 40.519 40.800 -0.002 0.000 0.948 146 D HN 0.243 nan 8.370 nan 0.000 0.460 147 L N 0.061 121.266 121.223 -0.029 0.000 2.027 147 L HA -0.008 4.332 4.340 0.000 0.000 0.206 147 L C 2.139 179.000 176.870 -0.016 0.000 1.074 147 L CA 1.524 56.357 54.840 -0.012 0.000 0.745 147 L CB -0.722 41.323 42.059 -0.023 0.000 0.898 147 L HN 0.186 nan 8.230 nan 0.000 0.433 148 L N -0.627 120.566 121.223 -0.051 0.000 2.093 148 L HA -0.175 4.165 4.340 0.000 0.000 0.208 148 L C 2.837 179.696 176.870 -0.019 0.000 1.085 148 L CA 1.367 56.188 54.840 -0.032 0.000 0.755 148 L CB -0.465 41.582 42.059 -0.020 0.000 0.904 148 L HN 0.348 nan 8.230 nan 0.000 0.435 149 R N 0.561 121.054 120.500 -0.013 0.000 2.091 149 R HA -0.218 4.122 4.340 0.000 0.000 0.238 149 R C 2.253 178.553 176.300 0.001 0.000 1.136 149 R CA 1.682 57.778 56.100 -0.008 0.000 0.959 149 R CB -0.029 30.270 30.300 -0.002 0.000 0.856 149 R HN 0.282 nan 8.270 nan 0.000 0.437 150 K N 0.211 120.620 120.400 0.014 0.000 2.026 150 K HA -0.109 4.211 4.320 0.000 0.000 0.208 150 K C 2.142 178.764 176.600 0.037 0.000 1.048 150 K CA 1.836 58.147 56.287 0.039 0.000 0.929 150 K CB -0.204 32.329 32.500 0.054 0.000 0.713 150 K HN 0.216 nan 8.250 nan 0.000 0.439 151 I N 1.440 122.021 120.570 0.018 0.000 2.194 151 I HA -0.343 3.827 4.170 0.000 0.000 0.246 151 I C 2.116 178.137 176.117 -0.161 0.000 1.093 151 I CA 1.477 62.754 61.300 -0.038 0.000 1.355 151 I CB -0.293 37.687 38.000 -0.034 0.000 1.046 151 I HN 0.152 nan 8.210 nan 0.000 0.413 152 K N 0.935 121.275 120.400 -0.099 0.000 2.057 152 K HA -0.108 4.213 4.320 0.000 0.000 0.206 152 K C 2.348 178.930 176.600 -0.030 0.000 1.050 152 K CA 1.455 57.684 56.287 -0.097 0.000 0.935 152 K CB -0.296 32.165 32.500 -0.065 0.000 0.715 152 K HN 0.312 nan 8.250 nan 0.000 0.439 153 A N 1.766 124.596 122.820 0.017 0.000 1.877 153 A HA -0.153 4.168 4.320 0.000 0.000 0.216 153 A C 2.433 180.088 177.584 0.118 0.000 1.186 153 A CA 1.966 54.062 52.037 0.099 0.000 0.620 153 A CB -0.879 18.172 19.000 0.085 0.000 0.822 153 A HN 0.333 nan 8.150 nan 0.000 0.443 154 A N -0.701 122.163 122.820 0.073 0.000 1.892 154 A HA -0.270 4.050 4.320 0.000 0.000 0.218 154 A C 2.153 179.771 177.584 0.056 0.000 1.188 154 A CA 1.843 53.969 52.037 0.147 0.000 0.631 154 A CB -0.708 18.456 19.000 0.275 0.000 0.822 154 A HN 0.672 nan 8.150 nan 0.000 0.447 155 Q N -2.177 117.429 119.800 -0.322 0.000 2.084 155 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 155 Q C 2.097 178.096 176.000 -0.001 0.000 0.978 155 Q CA 1.858 57.417 55.803 -0.406 0.000 0.844 155 Q CB -0.376 28.015 28.738 -0.579 0.000 0.898 155 Q HN 0.838 nan 8.270 nan 0.000 0.426 156 Y N 1.211 121.485 120.300 -0.043 0.000 2.133 156 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 156 Y C 2.156 178.146 175.900 0.150 0.000 1.134 156 Y CA 1.067 59.209 58.100 0.070 0.000 1.133 156 Y CB -0.489 37.993 38.460 0.036 0.000 0.987 156 Y HN -0.182 nan 8.280 nan 0.000 0.502 157 V N 0.867 120.769 119.914 -0.020 0.000 2.439 157 V HA -0.397 3.723 4.120 0.000 0.000 0.253 157 V C 2.675 178.737 176.094 -0.053 0.000 1.074 157 V CA 1.882 64.132 62.300 -0.084 0.000 1.076 157 V CB -1.747 30.110 31.823 0.058 0.000 0.664 157 V HN 0.594 nan 8.190 nan 0.000 0.461 158 A N -0.142 122.706 122.820 0.046 0.000 1.902 158 A HA -0.080 4.240 4.320 0.000 0.000 0.217 158 A C 2.450 180.015 177.584 -0.031 0.000 1.181 158 A CA 1.989 54.075 52.037 0.081 0.000 0.623 158 A CB -0.737 18.413 19.000 0.250 0.000 0.818 158 A HN 0.584 nan 8.150 nan 0.000 0.443 159 A N -0.688 122.071 122.820 -0.101 0.000 1.902 159 A HA -0.069 4.251 4.320 0.000 0.000 0.217 159 A C 0.916 178.127 177.584 -0.622 0.000 1.181 159 A CA 1.521 53.367 52.037 -0.318 0.000 0.623 159 A CB -0.552 18.285 19.000 -0.273 0.000 0.818 159 A HN 0.650 nan 8.150 nan 0.000 0.443 160 H N -0.808 118.096 119.070 -0.277 0.000 2.418 160 H HA 0.428 4.984 4.556 0.000 0.000 0.238 160 H C -2.766 172.455 175.328 -0.177 0.000 1.403 160 H CA -2.432 53.483 56.048 -0.221 0.000 1.419 160 H CB -0.434 29.153 29.762 -0.292 0.000 1.463 160 H HN 0.181 nan 8.280 nan 0.000 0.515 161 P HA 0.000 nan 4.420 nan 0.000 0.261 161 P C 0.972 178.270 177.300 -0.004 0.000 1.158 161 P CA 1.475 64.562 63.100 -0.022 0.000 0.758 161 P CB 0.588 32.277 31.700 -0.018 0.000 0.763 162 G N 0.000 108.801 108.800 0.001 0.000 5.446 162 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 162 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 162 G CA 0.000 45.107 45.100 0.011 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925