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 1yep_1_C 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 PGE 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 0.000 174.646 174.600 0.077 0.000 1.055 1 S CA 0.000 58.237 58.200 0.062 0.000 1.107 1 S CB 0.000 63.238 63.200 0.064 0.000 0.593 2 L N 0.749 122.050 121.223 0.130 0.000 2.599 2 L HA 0.346 4.686 4.340 0.000 0.000 0.230 2 L C 0.838 177.786 176.870 0.130 0.000 1.141 2 L CA -0.060 54.851 54.840 0.118 0.000 0.877 2 L CB -0.470 41.681 42.059 0.152 0.000 1.009 2 L HN 0.624 nan 8.230 nan 0.000 0.447 3 I N 1.600 122.249 120.570 0.132 0.000 2.906 3 I HA -0.237 3.933 4.170 0.000 0.000 0.302 3 I C 1.409 177.581 176.117 0.092 0.000 1.220 3 I CA 0.716 62.089 61.300 0.123 0.000 1.441 3 I CB -0.294 37.761 38.000 0.092 0.000 1.336 3 I HN 0.368 nan 8.210 nan 0.000 0.565 4 N N 2.974 121.734 118.700 0.099 0.000 2.741 4 N HA -0.205 4.535 4.740 0.000 0.000 0.250 4 N C -0.333 175.203 175.510 0.044 0.000 1.115 4 N CA 0.959 54.051 53.050 0.071 0.000 0.724 4 N CB -0.612 37.911 38.487 0.060 0.000 1.090 4 N HN 0.908 nan 8.380 nan 0.000 0.558 5 T N -2.545 112.032 114.554 0.038 0.000 2.949 5 T HA 0.497 4.847 4.350 0.000 0.000 0.287 5 T C -0.035 174.653 174.700 -0.021 0.000 1.034 5 T CA -0.856 61.243 62.100 -0.002 0.000 1.018 5 T CB 2.714 71.568 68.868 -0.024 0.000 1.135 5 T HN 0.246 nan 8.240 nan 0.000 0.532 6 K N 1.417 121.786 120.400 -0.051 0.000 2.172 6 K HA 0.470 4.790 4.320 0.000 0.000 0.276 6 K C 0.576 177.096 176.600 -0.133 0.000 1.013 6 K CA -1.068 55.180 56.287 -0.065 0.000 0.913 6 K CB 0.473 32.941 32.500 -0.055 0.000 1.055 6 K HN 0.720 nan 8.250 nan 0.000 0.461 7 I N 0.969 121.452 120.570 -0.145 0.000 2.836 7 I HA 0.110 4.280 4.170 0.000 0.000 0.285 7 I C -0.189 175.797 176.117 -0.218 0.000 1.174 7 I CA -0.386 60.736 61.300 -0.297 0.000 1.405 7 I CB 0.579 38.435 38.000 -0.240 0.000 1.385 7 I HN 0.389 nan 8.210 nan 0.000 0.594 8 K N 3.806 124.031 120.400 -0.293 0.000 2.090 8 K HA 0.488 4.808 4.320 0.000 0.000 0.249 8 K C -2.404 174.181 176.600 -0.024 0.000 0.995 8 K CA -1.565 54.627 56.287 -0.160 0.000 0.914 8 K CB 0.445 32.830 32.500 -0.193 0.000 1.057 8 K HN 0.425 nan 8.250 nan 0.000 0.462 9 P HA 0.117 nan 4.420 nan 0.000 0.271 9 P C -0.909 176.438 177.300 0.078 0.000 1.218 9 P CA 0.037 63.121 63.100 -0.026 0.000 0.780 9 P CB 0.226 31.889 31.700 -0.061 0.000 0.901 10 F N -0.880 119.031 119.950 -0.064 0.000 2.678 10 F HA 0.679 5.206 4.527 0.000 0.000 0.308 10 F C -1.470 174.314 175.800 -0.027 0.000 1.118 10 F CA -1.173 56.799 58.000 -0.047 0.000 0.959 10 F CB 1.867 40.836 39.000 -0.050 0.000 1.305 10 F HN 0.101 nan 8.300 nan 0.000 0.443 11 K N 2.812 123.283 120.400 0.118 0.000 2.637 11 K HA 0.562 4.882 4.320 0.000 0.000 0.248 11 K C -2.075 174.610 176.600 0.141 0.000 0.971 11 K CA -0.471 55.831 56.287 0.026 0.000 0.858 11 K CB 1.248 33.725 32.500 -0.039 0.000 1.170 11 K HN 0.934 nan 8.250 nan 0.000 0.443 12 N N 1.689 120.503 118.700 0.189 0.000 2.455 12 N HA 0.307 5.047 4.740 0.000 0.000 0.278 12 N C -1.526 174.008 175.510 0.040 0.000 1.291 12 N CA -0.701 52.427 53.050 0.130 0.000 0.780 12 N CB 1.946 40.548 38.487 0.192 0.000 1.520 12 N HN 0.408 nan 8.380 nan 0.000 0.486 13 Q N 0.341 120.093 119.800 -0.080 0.000 2.214 13 Q HA 0.849 5.189 4.340 0.000 0.000 0.251 13 Q C -0.988 174.935 176.000 -0.127 0.000 0.936 13 Q CA -0.805 54.841 55.803 -0.261 0.000 0.894 13 Q CB 1.698 29.973 28.738 -0.772 0.000 1.252 13 Q HN 0.658 nan 8.270 nan 0.000 0.448 14 A N 1.195 123.984 122.820 -0.052 0.000 2.594 14 A HA 0.695 5.015 4.320 0.000 0.000 0.291 14 A C -2.069 175.714 177.584 0.332 0.000 1.105 14 A CA -0.581 51.569 52.037 0.187 0.000 0.694 14 A CB 1.123 20.258 19.000 0.226 0.000 1.291 14 A HN 0.617 nan 8.150 nan 0.000 0.410 15 F N 0.890 121.018 119.950 0.297 0.000 2.458 15 F HA 0.728 5.255 4.527 0.000 0.000 0.336 15 F C -0.092 175.786 175.800 0.130 0.000 1.114 15 F CA -0.332 57.874 58.000 0.344 0.000 0.987 15 F CB 1.378 40.614 39.000 0.394 0.000 1.130 15 F HN 0.524 nan 8.300 nan 0.000 0.458 16 K N 5.338 125.346 120.400 -0.653 0.000 2.601 16 K HA 0.223 4.543 4.320 0.000 0.000 0.249 16 K C -0.595 175.568 176.600 -0.728 0.000 0.966 16 K CA -0.552 55.412 56.287 -0.537 0.000 0.827 16 K CB 0.764 33.141 32.500 -0.205 0.000 1.178 16 K HN 0.772 nan 8.250 nan 0.000 0.437 17 N N 2.937 121.206 118.700 -0.718 0.000 2.699 17 N HA -0.225 4.515 4.740 0.000 0.000 0.256 17 N C 0.489 175.679 175.510 -0.533 0.000 0.993 17 N CA 1.784 54.532 53.050 -0.504 0.000 0.759 17 N CB -0.822 37.511 38.487 -0.258 0.000 0.906 17 N HN 1.140 nan 8.380 nan 0.000 0.541 18 G N -1.011 107.275 108.800 -0.855 0.000 2.225 18 G HA2 -0.302 3.659 3.960 0.000 0.000 0.254 18 G HA3 -0.302 3.659 3.960 0.000 0.000 0.254 18 G C -0.085 174.586 174.900 -0.382 0.000 0.988 18 G CA 0.779 45.656 45.100 -0.371 0.000 0.625 18 G HN 0.573 nan 8.290 nan 0.000 0.527 19 E N -0.678 119.187 120.200 -0.559 0.000 2.277 19 E HA 0.651 5.001 4.350 0.000 0.000 0.266 19 E C -1.031 175.485 176.600 -0.141 0.000 0.901 19 E CA -1.053 55.160 56.400 -0.313 0.000 0.782 19 E CB 1.247 30.841 29.700 -0.177 0.000 1.228 19 E HN 0.004 nan 8.360 nan 0.000 0.424 20 F N 2.416 122.382 119.950 0.027 0.000 2.408 20 F HA 0.439 4.966 4.527 0.000 0.000 0.344 20 F C 0.540 176.333 175.800 -0.012 0.000 1.112 20 F CA -1.010 57.022 58.000 0.054 0.000 1.096 20 F CB 0.325 39.388 39.000 0.105 0.000 1.129 20 F HN 0.306 nan 8.300 nan 0.000 0.486 21 I N -1.097 119.575 120.570 0.170 0.000 3.264 21 I HA 0.703 4.873 4.170 0.000 0.000 0.315 21 I C -1.190 174.947 176.117 0.033 0.000 1.154 21 I CA -1.224 60.124 61.300 0.080 0.000 0.962 21 I CB 2.443 40.483 38.000 0.068 0.000 1.265 21 I HN 0.435 nan 8.210 nan 0.000 0.463 22 E N 1.381 121.598 120.200 0.028 0.000 2.191 22 E HA 0.695 5.045 4.350 0.000 0.000 0.274 22 E C -1.741 174.889 176.600 0.050 0.000 0.948 22 E CA -0.745 55.662 56.400 0.013 0.000 0.802 22 E CB 2.172 31.866 29.700 -0.010 0.000 1.137 22 E HN 0.538 nan 8.360 nan 0.000 0.397 23 V N 3.134 123.093 119.914 0.075 0.000 2.656 23 V HA 0.584 4.704 4.120 0.000 0.000 0.307 23 V C -0.126 175.924 176.094 -0.074 0.000 1.051 23 V CA -0.524 61.838 62.300 0.104 0.000 0.893 23 V CB 1.678 33.658 31.823 0.262 0.000 0.999 23 V HN 0.939 nan 8.190 nan 0.000 0.426 24 T N -0.843 113.502 114.554 -0.349 0.000 2.838 24 T HA 0.398 4.749 4.350 0.000 0.000 0.292 24 T C 0.775 174.830 174.700 -1.076 0.000 1.113 24 T CA -0.137 61.421 62.100 -0.904 0.000 1.008 24 T CB 2.026 70.627 68.868 -0.446 0.000 1.259 24 T HN 0.699 nan 8.240 nan 0.000 0.520 25 E N 1.106 120.597 120.200 -1.181 0.000 2.204 25 E HA -0.189 4.161 4.350 0.000 0.000 0.195 25 E C 1.367 177.863 176.600 -0.173 0.000 0.990 25 E CA 1.222 57.365 56.400 -0.428 0.000 0.821 25 E CB -0.369 29.218 29.700 -0.189 0.000 0.750 25 E HN 0.783 nan 8.360 nan 0.000 0.477 26 K N 0.587 120.863 120.400 -0.207 0.000 2.209 26 K HA -0.105 4.215 4.320 0.000 0.000 0.204 26 K C 1.592 178.169 176.600 -0.039 0.000 1.048 26 K CA 1.401 57.629 56.287 -0.097 0.000 0.940 26 K CB 0.003 32.444 32.500 -0.097 0.000 0.729 26 K HN 0.171 nan 8.250 nan 0.000 0.451 27 D N -0.073 120.305 120.400 -0.036 0.000 2.348 27 D HA -0.078 4.562 4.640 0.000 0.000 0.216 27 D C 1.723 178.103 176.300 0.133 0.000 0.970 27 D CA 1.284 55.319 54.000 0.058 0.000 0.889 27 D CB 0.250 41.107 40.800 0.096 0.000 0.912 27 D HN 0.392 nan 8.370 nan 0.000 0.524 28 T N -2.269 112.360 114.554 0.125 0.000 3.040 28 T HA 0.041 4.391 4.350 0.000 0.000 0.252 28 T C 0.841 175.605 174.700 0.106 0.000 1.064 28 T CA -0.241 61.970 62.100 0.184 0.000 1.110 28 T CB 0.097 69.132 68.868 0.278 0.000 0.921 28 T HN -0.081 nan 8.240 nan 0.000 0.480 29 E N 1.462 121.697 120.200 0.058 0.000 2.558 29 E HA 0.352 4.702 4.350 0.000 0.000 0.255 29 E C 1.179 177.792 176.600 0.020 0.000 0.968 29 E CA 0.897 57.310 56.400 0.021 0.000 0.939 29 E CB -0.143 29.560 29.700 0.004 0.000 0.921 29 E HN 0.618 nan 8.360 nan 0.000 0.477 30 G N 3.269 112.067 108.800 -0.004 0.000 2.157 30 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 30 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 30 G C 0.120 175.034 174.900 0.023 0.000 0.979 30 G CA -0.007 45.096 45.100 0.005 0.000 0.650 30 G HN 0.455 nan 8.290 nan 0.000 0.529 31 R N -1.799 118.710 120.500 0.016 0.000 2.888 31 R HA 0.561 4.901 4.340 0.000 0.000 0.264 31 R C -1.150 175.159 176.300 0.013 0.000 1.045 31 R CA -0.948 55.198 56.100 0.077 0.000 0.962 31 R CB 0.996 31.374 30.300 0.131 0.000 1.210 31 R HN 0.080 nan 8.270 nan 0.000 0.479 32 W N 0.635 121.991 121.300 0.092 0.000 2.351 32 W HA 0.358 5.018 4.660 0.000 0.000 0.311 32 W C -0.137 176.449 176.519 0.112 0.000 1.168 32 W CA 0.188 57.596 57.345 0.105 0.000 1.200 32 W CB 1.648 31.154 29.460 0.077 0.000 1.221 32 W HN 0.292 nan 8.180 nan 0.000 0.519 33 S N 1.703 117.586 115.700 0.305 0.000 2.513 33 S HA 0.678 5.148 4.470 0.000 0.000 0.299 33 S C -1.092 173.636 174.600 0.213 0.000 1.087 33 S CA -0.856 57.482 58.200 0.230 0.000 1.012 33 S CB 1.829 65.177 63.200 0.248 0.000 1.044 33 S HN 0.134 nan 8.310 nan 0.000 0.485 34 V N 3.119 123.067 119.914 0.057 0.000 2.378 34 V HA 0.455 4.575 4.120 0.000 0.000 0.288 34 V C -1.369 174.694 176.094 -0.052 0.000 1.016 34 V CA -0.494 61.861 62.300 0.091 0.000 0.840 34 V CB 0.711 32.567 31.823 0.056 0.000 0.994 34 V HN 0.833 nan 8.190 nan 0.000 0.431 35 F N 5.190 125.232 119.950 0.153 0.000 2.361 35 F HA 0.463 4.990 4.527 0.000 0.000 0.364 35 F C -0.178 175.647 175.800 0.043 0.000 1.120 35 F CA -0.382 57.591 58.000 -0.044 0.000 1.102 35 F CB 1.123 39.893 39.000 -0.383 0.000 1.183 35 F HN 0.447 nan 8.300 nan 0.000 0.476 36 F N 5.537 125.464 119.950 -0.037 0.000 2.293 36 F HA 0.490 5.017 4.527 0.000 0.000 0.370 36 F C -1.011 174.842 175.800 0.088 0.000 1.090 36 F CA -0.932 57.095 58.000 0.044 0.000 1.133 36 F CB 0.062 39.034 39.000 -0.046 0.000 1.360 36 F HN 0.176 nan 8.300 nan 0.000 0.489 37 F N 5.502 125.427 119.950 -0.042 0.000 2.379 37 F HA 0.459 4.986 4.527 0.000 0.000 0.332 37 F C -0.425 175.395 175.800 0.034 0.000 1.096 37 F CA -0.456 57.557 58.000 0.022 0.000 1.105 37 F CB 0.930 39.911 39.000 -0.031 0.000 1.189 37 F HN 0.427 nan 8.300 nan 0.000 0.515 38 Y N 0.462 120.893 120.300 0.219 0.000 2.609 38 Y HA 0.508 5.058 4.550 0.000 0.000 0.336 38 Y C -2.767 173.226 175.900 0.154 0.000 1.129 38 Y CA -2.698 55.495 58.100 0.156 0.000 1.040 38 Y CB 0.770 39.378 38.460 0.248 0.000 1.310 38 Y HN 0.214 nan 8.280 nan 0.000 0.460 39 P HA 0.012 nan 4.420 nan 0.000 0.213 39 P C -0.389 176.891 177.300 -0.034 0.000 1.170 39 P CA 2.789 65.909 63.100 0.033 0.000 0.902 39 P CB 0.150 31.895 31.700 0.075 0.000 0.789 40 A N -2.139 120.722 122.820 0.068 0.000 2.608 40 A HA 0.449 4.769 4.320 0.000 0.000 0.292 40 A C -1.558 175.993 177.584 -0.055 0.000 1.066 40 A CA -0.661 51.367 52.037 -0.015 0.000 0.676 40 A CB 0.413 19.378 19.000 -0.059 0.000 1.277 40 A HN -0.154 nan 8.150 nan 0.000 0.413 41 D N -0.328 119.893 120.400 -0.298 0.000 2.358 41 D HA 0.579 5.219 4.640 0.000 0.000 0.244 41 D C 0.382 176.131 176.300 -0.918 0.000 1.163 41 D CA 0.298 53.552 54.000 -1.244 0.000 0.945 41 D CB -0.077 40.142 40.800 -0.968 0.000 1.152 41 D HN 0.556 nan 8.370 nan 0.000 0.451 42 F N -2.100 117.019 119.950 -1.385 0.000 3.069 42 F HA -0.293 4.234 4.527 0.000 0.000 0.285 42 F C 1.221 176.853 175.800 -0.279 0.000 0.827 42 F CA 0.637 58.340 58.000 -0.495 0.000 1.108 42 F CB -2.104 36.685 39.000 -0.352 0.000 1.252 42 F HN 0.319 nan 8.300 nan 0.000 0.483 43 T N -3.203 111.281 114.554 -0.117 0.000 2.814 43 T HA 0.446 4.796 4.350 0.000 0.000 0.284 43 T C 0.611 175.272 174.700 -0.066 0.000 0.998 43 T CA -0.406 61.541 62.100 -0.254 0.000 0.935 43 T CB 0.637 69.420 68.868 -0.141 0.000 1.167 43 T HN -0.025 nan 8.240 nan 0.000 0.545 44 F N 0.447 120.468 119.950 0.118 0.000 2.693 44 F HA 0.283 4.810 4.527 0.000 0.000 0.303 44 F C 0.924 176.790 175.800 0.110 0.000 1.097 44 F CA -1.372 56.696 58.000 0.114 0.000 1.330 44 F CB -0.969 38.081 39.000 0.084 0.000 1.067 44 F HN 0.455 nan 8.300 nan 0.000 0.565 45 V N -2.129 117.932 119.914 0.245 0.000 2.607 45 V HA 0.295 4.415 4.120 0.000 0.000 0.289 45 V C 0.493 176.700 176.094 0.189 0.000 1.053 45 V CA -1.753 60.661 62.300 0.191 0.000 0.996 45 V CB 0.351 32.267 31.823 0.155 0.000 0.995 45 V HN 0.117 nan 8.190 nan 0.000 0.476 46 C N 5.981 125.366 119.300 0.142 0.000 2.634 46 C HA 0.255 4.715 4.460 0.000 0.000 0.418 46 C C -1.039 174.007 174.990 0.095 0.000 1.373 46 C CA -0.130 58.953 59.018 0.107 0.000 1.756 46 C CB -0.379 27.403 27.740 0.070 0.000 2.589 46 C HN 0.866 nan 8.230 nan 0.000 0.602 47 P HA 0.058 nan 4.420 nan 0.000 0.249 47 P C 1.294 178.561 177.300 -0.056 0.000 1.593 47 P CA 0.395 63.490 63.100 -0.009 0.000 0.896 47 P CB -0.262 31.346 31.700 -0.153 0.000 1.581 48 T N -2.665 111.884 114.554 -0.009 0.000 2.788 48 T HA -0.211 4.139 4.350 0.000 0.000 0.268 48 T C 1.556 176.241 174.700 -0.026 0.000 1.044 48 T CA 1.209 63.297 62.100 -0.020 0.000 1.139 48 T CB -0.592 68.280 68.868 0.007 0.000 0.867 48 T HN 0.192 nan 8.240 nan 0.000 0.454 49 E N 0.953 121.166 120.200 0.021 0.000 2.058 49 E HA -0.060 4.290 4.350 0.000 0.000 0.194 49 E C 2.318 178.824 176.600 -0.158 0.000 0.997 49 E CA 1.429 57.858 56.400 0.048 0.000 0.801 49 E CB -0.351 29.525 29.700 0.293 0.000 0.746 49 E HN 0.507 nan 8.360 nan 0.000 0.450 50 L N 0.165 121.272 121.223 -0.193 0.000 2.056 50 L HA -0.082 4.258 4.340 0.000 0.000 0.207 50 L C 2.612 179.350 176.870 -0.220 0.000 1.078 50 L CA 1.172 55.818 54.840 -0.323 0.000 0.749 50 L CB -0.621 41.248 42.059 -0.316 0.000 0.901 50 L HN 0.231 nan 8.230 nan 0.000 0.433 51 G N -0.572 108.117 108.800 -0.186 0.000 2.422 51 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 51 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 51 G C 1.207 176.061 174.900 -0.076 0.000 1.146 51 G CA 0.964 45.977 45.100 -0.145 0.000 0.769 51 G HN 0.332 nan 8.290 nan 0.000 0.547 52 D N 0.111 120.465 120.400 -0.076 0.000 2.117 52 D HA -0.100 4.540 4.640 0.000 0.000 0.197 52 D C 2.610 178.889 176.300 -0.034 0.000 0.987 52 D CA 0.789 54.770 54.000 -0.032 0.000 0.829 52 D CB -0.190 40.572 40.800 -0.064 0.000 0.961 52 D HN 0.139 nan 8.370 nan 0.000 0.460 53 V N 0.648 120.473 119.914 -0.148 0.000 2.407 53 V HA -0.189 3.931 4.120 0.000 0.000 0.248 53 V C 2.536 178.677 176.094 0.077 0.000 1.055 53 V CA 1.639 63.847 62.300 -0.154 0.000 1.049 53 V CB -0.818 30.737 31.823 -0.446 0.000 0.662 53 V HN 0.314 nan 8.190 nan 0.000 0.455 54 A N -0.030 122.858 122.820 0.114 0.000 1.902 54 A HA -0.246 4.074 4.320 0.000 0.000 0.217 54 A C 1.985 179.657 177.584 0.148 0.000 1.181 54 A CA 1.926 54.050 52.037 0.144 0.000 0.623 54 A CB -0.606 18.367 19.000 -0.045 0.000 0.818 54 A HN 0.533 nan 8.150 nan 0.000 0.443 55 D N -0.655 119.820 120.400 0.126 0.000 2.182 55 D HA -0.140 4.500 4.640 0.000 0.000 0.201 55 D C 1.076 177.434 176.300 0.098 0.000 0.986 55 D CA 1.456 55.519 54.000 0.106 0.000 0.847 55 D CB -0.373 40.499 40.800 0.121 0.000 0.942 55 D HN 0.660 nan 8.370 nan 0.000 0.467 56 H N -1.601 117.491 119.070 0.038 0.000 2.551 56 H HA 0.081 4.637 4.556 0.000 0.000 0.271 56 H C 1.146 176.517 175.328 0.072 0.000 0.984 56 H CA -0.246 55.819 56.048 0.029 0.000 1.164 56 H CB -0.103 29.661 29.762 0.003 0.000 1.437 56 H HN 0.100 nan 8.280 nan 0.000 0.550 57 Y N 1.875 122.226 120.300 0.085 0.000 2.181 57 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 57 Y C 2.371 178.282 175.900 0.018 0.000 1.146 57 Y CA 1.893 60.029 58.100 0.059 0.000 1.164 57 Y CB -0.051 38.474 38.460 0.109 0.000 0.982 57 Y HN 0.176 nan 8.280 nan 0.000 0.515 58 E N 0.737 120.916 120.200 -0.035 0.000 2.068 58 E HA -0.328 4.022 4.350 0.000 0.000 0.207 58 E C 2.241 178.743 176.600 -0.164 0.000 1.032 58 E CA 2.255 58.576 56.400 -0.131 0.000 0.839 58 E CB -0.576 29.085 29.700 -0.064 0.000 0.758 58 E HN 0.654 nan 8.360 nan 0.000 0.457 59 E N -0.535 119.604 120.200 -0.103 0.000 2.110 59 E HA -0.192 4.158 4.350 0.000 0.000 0.193 59 E C 2.212 178.754 176.600 -0.097 0.000 0.988 59 E CA 1.188 57.536 56.400 -0.087 0.000 0.804 59 E CB -0.217 29.449 29.700 -0.057 0.000 0.745 59 E HN 0.370 nan 8.360 nan 0.000 0.458 60 L N 0.655 121.816 121.223 -0.103 0.000 2.093 60 L HA -0.180 4.160 4.340 0.000 0.000 0.208 60 L C 2.736 179.501 176.870 -0.175 0.000 1.085 60 L CA 0.906 55.683 54.840 -0.105 0.000 0.755 60 L CB -0.274 41.760 42.059 -0.042 0.000 0.904 60 L HN 0.169 nan 8.230 nan 0.000 0.435 61 Q N 0.198 119.801 119.800 -0.327 0.000 2.226 61 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 61 Q C 2.139 178.042 176.000 -0.161 0.000 0.975 61 Q CA 1.336 56.954 55.803 -0.308 0.000 0.866 61 Q CB -0.098 28.375 28.738 -0.440 0.000 0.915 61 Q HN 0.536 nan 8.270 nan 0.000 0.440 62 K N 0.312 120.629 120.400 -0.139 0.000 2.057 62 K HA -0.017 4.303 4.320 0.000 0.000 0.206 62 K C 1.942 178.501 176.600 -0.068 0.000 1.050 62 K CA 0.704 56.937 56.287 -0.090 0.000 0.935 62 K CB -0.024 32.427 32.500 -0.082 0.000 0.715 62 K HN 0.158 nan 8.250 nan 0.000 0.439 63 L N 0.353 121.529 121.223 -0.077 0.000 2.650 63 L HA 0.086 4.426 4.340 0.000 0.000 0.235 63 L C 0.795 177.640 176.870 -0.043 0.000 1.149 63 L CA 0.270 55.063 54.840 -0.079 0.000 0.887 63 L CB -0.506 41.483 42.059 -0.117 0.000 1.021 63 L HN 0.426 nan 8.230 nan 0.000 0.441 64 G N 0.693 109.482 108.800 -0.017 0.000 2.198 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 64 G C -0.095 174.872 174.900 0.111 0.000 1.042 64 G CA 0.036 45.164 45.100 0.048 0.000 0.791 64 G HN 0.145 nan 8.290 nan 0.000 0.502 65 V N 0.802 120.747 119.914 0.051 0.000 2.417 65 V HA 0.471 4.591 4.120 0.000 0.000 0.291 65 V C -0.149 175.971 176.094 0.043 0.000 1.024 65 V CA -1.098 61.264 62.300 0.104 0.000 0.861 65 V CB 1.782 33.648 31.823 0.073 0.000 0.985 65 V HN 0.284 nan 8.190 nan 0.000 0.436 66 D N 2.971 123.400 120.400 0.048 0.000 2.193 66 D HA 0.539 5.179 4.640 0.000 0.000 0.249 66 D C -0.597 175.569 176.300 -0.224 0.000 1.034 66 D CA -0.137 53.810 54.000 -0.088 0.000 0.902 66 D CB 2.578 43.276 40.800 -0.169 0.000 1.182 66 D HN 0.255 nan 8.370 nan 0.000 0.436 67 V N 2.376 122.083 119.914 -0.345 0.000 2.487 67 V HA 0.292 4.412 4.120 0.000 0.000 0.298 67 V C -1.145 174.520 176.094 -0.715 0.000 1.028 67 V CA -0.731 61.270 62.300 -0.499 0.000 0.860 67 V CB 1.021 32.480 31.823 -0.607 0.000 0.991 67 V HN 0.391 nan 8.190 nan 0.000 0.427 68 Y N 2.430 122.507 120.300 -0.372 0.000 2.338 68 Y HA 0.513 5.063 4.550 0.000 0.000 0.328 68 Y C 0.677 176.473 175.900 -0.174 0.000 0.965 68 Y CA -0.693 57.256 58.100 -0.253 0.000 1.208 68 Y CB 1.918 40.153 38.460 -0.376 0.000 1.132 68 Y HN 0.661 nan 8.280 nan 0.000 0.469 69 S N 1.891 117.660 115.700 0.115 0.000 2.586 69 S HA 0.824 5.294 4.470 0.000 0.000 0.274 69 S C -0.622 174.102 174.600 0.206 0.000 1.281 69 S CA -0.586 57.761 58.200 0.245 0.000 1.035 69 S CB 1.477 64.904 63.200 0.377 0.000 0.962 69 S HN 0.352 nan 8.310 nan 0.000 0.512 70 V N 1.980 121.970 119.914 0.125 0.000 2.733 70 V HA 0.808 4.928 4.120 0.000 0.000 0.306 70 V C -0.198 175.766 176.094 -0.216 0.000 1.084 70 V CA -0.445 61.789 62.300 -0.109 0.000 0.905 70 V CB 1.540 32.974 31.823 -0.649 0.000 1.010 70 V HN 1.227 nan 8.190 nan 0.000 0.424 71 S N 1.345 116.954 115.700 -0.152 0.000 2.651 71 S HA 0.481 4.951 4.470 0.000 0.000 0.279 71 S C 0.525 175.115 174.600 -0.018 0.000 1.148 71 S CA 0.156 58.179 58.200 -0.295 0.000 0.837 71 S CB 2.042 64.856 63.200 -0.644 0.000 1.138 71 S HN 1.079 nan 8.310 nan 0.000 0.478 72 T N -1.049 113.484 114.554 -0.035 0.000 3.194 72 T HA 0.194 4.544 4.350 0.000 0.000 0.251 72 T C 0.087 174.776 174.700 -0.017 0.000 1.132 72 T CA 0.005 62.105 62.100 0.001 0.000 1.028 72 T CB -0.717 68.148 68.868 -0.004 0.000 0.976 72 T HN 0.571 nan 8.240 nan 0.000 0.535 73 D N 2.852 123.228 120.400 -0.039 0.000 2.398 73 D HA 0.240 4.880 4.640 0.000 0.000 0.247 73 D C 0.870 177.064 176.300 -0.176 0.000 1.227 73 D CA 0.092 54.031 54.000 -0.102 0.000 0.980 73 D CB 1.187 41.913 40.800 -0.124 0.000 1.106 73 D HN 0.450 nan 8.370 nan 0.000 0.493 74 T N -2.126 112.320 114.554 -0.179 0.000 2.847 74 T HA 0.071 4.421 4.350 0.000 0.000 0.279 74 T C 1.540 176.031 174.700 -0.348 0.000 0.984 74 T CA -0.474 61.540 62.100 -0.143 0.000 0.988 74 T CB 0.683 69.534 68.868 -0.028 0.000 1.040 74 T HN 0.435 nan 8.240 nan 0.000 0.528 75 H N -0.021 118.821 119.070 -0.379 0.000 2.457 75 H HA -0.020 4.536 4.556 0.000 0.000 0.294 75 H C 1.705 176.843 175.328 -0.317 0.000 1.064 75 H CA 1.075 56.914 56.048 -0.348 0.000 1.330 75 H CB -0.965 28.480 29.762 -0.528 0.000 1.395 75 H HN 0.649 nan 8.280 nan 0.000 0.541 76 F N 2.047 121.592 119.950 -0.675 0.000 2.126 76 F HA -0.163 4.364 4.527 0.000 0.000 0.299 76 F C 2.722 178.473 175.800 -0.082 0.000 1.096 76 F CA 1.722 59.530 58.000 -0.319 0.000 1.255 76 F CB -0.421 38.383 39.000 -0.327 0.000 0.997 76 F HN 0.137 nan 8.300 nan 0.000 0.479 77 T N -1.767 112.826 114.554 0.064 0.000 2.821 77 T HA -0.165 4.185 4.350 0.000 0.000 0.267 77 T C 1.618 176.453 174.700 0.224 0.000 1.046 77 T CA 1.338 63.526 62.100 0.147 0.000 1.139 77 T CB -0.363 68.542 68.868 0.061 0.000 0.871 77 T HN 0.253 nan 8.240 nan 0.000 0.454 78 H N 1.208 120.382 119.070 0.174 0.000 2.387 78 H HA 0.068 4.624 4.556 0.000 0.000 0.299 78 H C 2.320 177.630 175.328 -0.030 0.000 1.090 78 H CA 1.116 57.288 56.048 0.207 0.000 1.332 78 H CB -0.254 29.677 29.762 0.283 0.000 1.386 78 H HN 0.348 nan 8.280 nan 0.000 0.516 79 K N 0.738 121.046 120.400 -0.153 0.000 2.026 79 K HA -0.107 4.213 4.320 0.000 0.000 0.208 79 K C 2.334 178.828 176.600 -0.175 0.000 1.048 79 K CA 1.178 57.033 56.287 -0.720 0.000 0.929 79 K CB -0.027 32.255 32.500 -0.365 0.000 0.713 79 K HN 0.183 nan 8.250 nan 0.000 0.439 80 A N 0.624 123.514 122.820 0.116 0.000 1.877 80 A HA -0.203 4.117 4.320 0.000 0.000 0.216 80 A C 1.921 179.739 177.584 0.390 0.000 1.186 80 A CA 1.515 53.723 52.037 0.285 0.000 0.620 80 A CB -1.161 18.082 19.000 0.405 0.000 0.822 80 A HN 0.709 nan 8.150 nan 0.000 0.443 81 W N 0.210 121.528 121.300 0.029 0.000 2.363 81 W HA -0.153 4.507 4.660 0.000 0.000 0.296 81 W C 2.188 178.611 176.519 -0.160 0.000 1.212 81 W CA 1.581 58.688 57.345 -0.396 0.000 1.260 81 W CB -0.618 28.412 29.460 -0.716 0.000 1.131 81 W HN 0.639 nan 8.180 nan 0.000 0.530 82 H N -0.818 118.221 119.070 -0.051 0.000 2.491 82 H HA -0.049 4.507 4.556 0.000 0.000 0.290 82 H C 1.454 176.731 175.328 -0.085 0.000 1.050 82 H CA 1.762 57.724 56.048 -0.143 0.000 1.309 82 H CB -0.025 29.687 29.762 -0.084 0.000 1.392 82 H HN 0.026 nan 8.280 nan 0.000 0.554 83 S N -1.064 114.692 115.700 0.093 0.000 2.517 83 S HA 0.062 4.532 4.470 0.000 0.000 0.214 83 S C 2.035 176.675 174.600 0.066 0.000 0.991 83 S CA 0.175 58.428 58.200 0.088 0.000 0.906 83 S CB 0.477 63.748 63.200 0.118 0.000 0.789 83 S HN 0.268 nan 8.310 nan 0.000 0.513 84 S N 0.857 116.613 115.700 0.093 0.000 2.468 84 S HA 0.199 4.669 4.470 0.000 0.000 0.226 84 S C 0.860 175.484 174.600 0.040 0.000 1.051 84 S CA -0.099 58.191 58.200 0.149 0.000 0.943 84 S CB 0.267 63.713 63.200 0.410 0.000 0.810 84 S HN 0.367 nan 8.310 nan 0.000 0.509 85 S N 1.254 116.873 115.700 -0.134 0.000 2.442 85 S HA 0.292 4.762 4.470 0.000 0.000 0.297 85 S C 0.717 175.152 174.600 -0.274 0.000 1.131 85 S CA -0.582 57.479 58.200 -0.233 0.000 1.092 85 S CB 1.222 64.116 63.200 -0.510 0.000 0.998 85 S HN 0.384 nan 8.310 nan 0.000 0.478 86 E N 2.904 122.996 120.200 -0.180 0.000 2.153 86 E HA -0.119 4.231 4.350 0.000 0.000 0.194 86 E C 1.172 177.632 176.600 -0.233 0.000 0.988 86 E CA 1.447 57.741 56.400 -0.176 0.000 0.811 86 E CB 0.030 29.666 29.700 -0.106 0.000 0.746 86 E HN 0.794 nan 8.360 nan 0.000 0.466 87 T N 1.142 115.544 114.554 -0.254 0.000 2.812 87 T HA -0.081 4.269 4.350 0.000 0.000 0.264 87 T C 1.724 176.186 174.700 -0.397 0.000 1.042 87 T CA 0.661 62.597 62.100 -0.274 0.000 1.140 87 T CB 0.036 68.759 68.868 -0.242 0.000 0.870 87 T HN 0.141 nan 8.240 nan 0.000 0.445 88 I N 1.790 122.019 120.570 -0.568 0.000 2.546 88 I HA 0.019 4.189 4.170 0.000 0.000 0.255 88 I C 2.795 178.474 176.117 -0.729 0.000 1.163 88 I CA 0.463 61.336 61.300 -0.712 0.000 1.457 88 I CB -1.621 35.733 38.000 -1.076 0.000 1.092 88 I HN 0.161 nan 8.210 nan 0.000 0.434 89 A N 1.038 123.430 122.820 -0.713 0.000 2.070 89 A HA -0.182 4.138 4.320 0.000 0.000 0.220 89 A C 2.200 179.486 177.584 -0.498 0.000 1.159 89 A CA 1.159 52.684 52.037 -0.853 0.000 0.656 89 A CB -0.487 18.246 19.000 -0.446 0.000 0.800 89 A HN 0.412 nan 8.150 nan 0.000 0.453 90 K N -0.366 119.821 120.400 -0.354 0.000 2.365 90 K HA 0.104 4.424 4.320 0.000 0.000 0.199 90 K C -0.073 176.389 176.600 -0.231 0.000 1.045 90 K CA 0.240 56.396 56.287 -0.219 0.000 0.962 90 K CB -0.166 32.226 32.500 -0.179 0.000 0.759 90 K HN 0.497 nan 8.250 nan 0.000 0.469 91 I N 2.692 123.061 120.570 -0.335 0.000 2.587 91 I HA -0.071 4.099 4.170 0.000 0.000 0.284 91 I C 0.979 176.847 176.117 -0.415 0.000 1.134 91 I CA 0.269 61.234 61.300 -0.558 0.000 1.410 91 I CB 0.528 38.108 38.000 -0.700 0.000 1.392 91 I HN -0.038 nan 8.210 nan 0.000 0.545 92 K N 5.798 125.848 120.400 -0.585 0.000 2.374 92 K HA 0.131 4.451 4.320 0.000 0.000 0.202 92 K C -0.185 176.101 176.600 -0.523 0.000 1.040 92 K CA 0.111 56.174 56.287 -0.372 0.000 1.085 92 K CB 0.017 32.469 32.500 -0.080 0.000 0.873 92 K HN 0.552 nan 8.250 nan 0.000 0.539 93 Y N -0.064 119.816 120.300 -0.700 0.000 2.334 93 Y HA 0.655 5.205 4.550 0.000 0.000 0.325 93 Y C 0.383 176.090 175.900 -0.322 0.000 1.308 93 Y CA -2.206 55.490 58.100 -0.674 0.000 1.389 93 Y CB 0.118 38.025 38.460 -0.921 0.000 1.328 93 Y HN -0.080 nan 8.280 nan 0.000 0.532 94 A N 2.902 125.730 122.820 0.013 0.000 2.488 94 A HA 0.402 4.722 4.320 0.000 0.000 0.249 94 A C -0.342 177.381 177.584 0.230 0.000 1.083 94 A CA -0.470 51.630 52.037 0.104 0.000 0.768 94 A CB -0.627 18.495 19.000 0.202 0.000 1.017 94 A HN 0.785 nan 8.150 nan 0.000 0.496 95 M N 4.060 123.791 119.600 0.218 0.000 2.047 95 M HA 0.331 4.811 4.480 0.000 0.000 0.342 95 M C -0.694 175.794 176.300 0.314 0.000 1.058 95 M CA 0.233 55.649 55.300 0.193 0.000 0.991 95 M CB 0.644 33.301 32.600 0.096 0.000 1.474 95 M HN 0.510 nan 8.290 nan 0.000 0.419 96 I N 2.186 122.926 120.570 0.284 0.000 2.428 96 I HA 0.345 4.515 4.170 0.000 0.000 0.289 96 I C 0.888 177.256 176.117 0.419 0.000 1.019 96 I CA -0.319 61.165 61.300 0.306 0.000 1.351 96 I CB 1.280 39.397 38.000 0.194 0.000 1.412 96 I HN 0.697 nan 8.210 nan 0.000 0.513 97 G N 3.067 112.058 108.800 0.318 0.000 2.332 97 G HA2 0.297 4.257 3.960 0.000 0.000 0.310 97 G HA3 0.297 4.257 3.960 0.000 0.000 0.310 97 G C -0.585 174.388 174.900 0.122 0.000 1.123 97 G CA -0.129 45.084 45.100 0.189 0.000 0.873 97 G HN 0.680 nan 8.290 nan 0.000 0.460 98 D N 2.280 122.738 120.400 0.096 0.000 2.957 98 D HA 0.254 4.894 4.640 0.000 0.000 0.352 98 D C -0.786 175.547 176.300 0.054 0.000 1.352 98 D CA -1.553 52.495 54.000 0.080 0.000 0.831 98 D CB 0.924 41.784 40.800 0.100 0.000 1.147 98 D HN 0.183 nan 8.370 nan 0.000 0.467 99 P HA -0.220 nan 4.420 nan 0.000 0.217 99 P C 1.267 178.584 177.300 0.028 0.000 1.148 99 P CA 1.432 64.550 63.100 0.030 0.000 0.834 99 P CB -0.130 31.593 31.700 0.038 0.000 0.783 100 T N -5.496 109.078 114.554 0.035 0.000 3.088 100 T HA 0.281 4.631 4.350 0.000 0.000 0.259 100 T C 1.661 176.376 174.700 0.025 0.000 1.122 100 T CA 0.777 62.893 62.100 0.027 0.000 1.095 100 T CB -1.035 67.850 68.868 0.029 0.000 0.930 100 T HN 0.267 nan 8.240 nan 0.000 0.508 101 G N 0.847 109.668 108.800 0.034 0.000 2.189 101 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 101 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 101 G C 1.195 176.114 174.900 0.032 0.000 0.975 101 G CA 0.376 45.495 45.100 0.033 0.000 0.644 101 G HN 1.097 nan 8.290 nan 0.000 0.537 102 A N -0.149 122.693 122.820 0.035 0.000 1.933 102 A HA 0.253 4.573 4.320 0.000 0.000 0.218 102 A C 2.359 179.962 177.584 0.032 0.000 1.175 102 A CA 1.853 53.906 52.037 0.027 0.000 0.628 102 A CB -0.288 18.732 19.000 0.034 0.000 0.814 102 A HN 0.927 nan 8.150 nan 0.000 0.444 103 L N -0.587 120.673 121.223 0.061 0.000 2.056 103 L HA -0.150 4.190 4.340 0.000 0.000 0.207 103 L C 2.599 179.575 176.870 0.177 0.000 1.078 103 L CA 2.100 56.972 54.840 0.054 0.000 0.749 103 L CB -0.557 41.501 42.059 -0.002 0.000 0.901 103 L HN 0.406 nan 8.230 nan 0.000 0.433 104 T N -0.551 114.109 114.554 0.178 0.000 2.737 104 T HA -0.180 4.170 4.350 0.000 0.000 0.265 104 T C 1.884 176.543 174.700 -0.070 0.000 1.038 104 T CA 1.172 63.304 62.100 0.053 0.000 1.144 104 T CB -0.157 68.735 68.868 0.040 0.000 0.866 104 T HN 0.346 nan 8.240 nan 0.000 0.434 105 R N 1.087 121.563 120.500 -0.040 0.000 2.193 105 R HA -0.000 4.340 4.340 0.000 0.000 0.229 105 R C 2.252 178.492 176.300 -0.100 0.000 1.110 105 R CA 0.870 56.930 56.100 -0.066 0.000 0.988 105 R CB -0.249 30.023 30.300 -0.046 0.000 0.871 105 R HN 0.304 nan 8.270 nan 0.000 0.458 106 N N 0.499 119.129 118.700 -0.116 0.000 2.120 106 N HA -0.133 4.607 4.740 0.000 0.000 0.188 106 N C 0.865 176.130 175.510 -0.408 0.000 1.024 106 N CA 1.275 54.172 53.050 -0.256 0.000 0.852 106 N CB -0.188 38.105 38.487 -0.322 0.000 1.003 106 N HN 0.127 nan 8.380 nan 0.000 0.424 107 F N 0.798 120.526 119.950 -0.371 0.000 2.676 107 F HA 0.078 4.605 4.527 0.000 0.000 0.300 107 F C 0.458 176.069 175.800 -0.315 0.000 1.160 107 F CA -0.382 57.299 58.000 -0.532 0.000 1.401 107 F CB -0.476 37.956 39.000 -0.947 0.000 1.037 107 F HN -0.059 nan 8.300 nan 0.000 0.522 108 D N 1.520 121.861 120.400 -0.099 0.000 2.692 108 D HA -0.333 4.307 4.640 0.000 0.000 0.233 108 D C 0.473 176.742 176.300 -0.050 0.000 1.172 108 D CA 0.765 54.729 54.000 -0.061 0.000 0.636 108 D CB -1.237 39.543 40.800 -0.032 0.000 1.028 108 D HN 0.503 nan 8.370 nan 0.000 0.419 109 N N -0.353 118.270 118.700 -0.128 0.000 2.351 109 N HA 0.095 4.835 4.740 0.000 0.000 0.254 109 N C -0.197 175.210 175.510 -0.172 0.000 1.241 109 N CA -0.588 52.353 53.050 -0.181 0.000 0.883 109 N CB 0.115 38.353 38.487 -0.415 0.000 1.202 109 N HN 0.201 nan 8.380 nan 0.000 0.512 110 M N 1.487 121.022 119.600 -0.109 0.000 2.264 110 M HA 0.310 4.790 4.480 0.000 0.000 0.352 110 M C -0.622 175.647 176.300 -0.051 0.000 1.173 110 M CA -0.186 55.069 55.300 -0.075 0.000 1.075 110 M CB 0.794 33.362 32.600 -0.054 0.000 1.621 110 M HN -0.110 nan 8.290 nan 0.000 0.457 111 R N 3.791 124.267 120.500 -0.041 0.000 2.296 111 R HA 0.172 4.512 4.340 0.000 0.000 0.327 111 R C 0.465 176.750 176.300 -0.024 0.000 1.137 111 R CA -0.478 55.605 56.100 -0.029 0.000 1.020 111 R CB 0.303 30.589 30.300 -0.023 0.000 1.110 111 R HN 0.688 nan 8.270 nan 0.000 0.499 112 E N 1.926 122.113 120.200 -0.023 0.000 2.160 112 E HA -0.206 4.144 4.350 0.000 0.000 0.195 112 E C 0.963 177.554 176.600 -0.016 0.000 0.991 112 E CA 1.320 57.708 56.400 -0.019 0.000 0.810 112 E CB 0.153 29.842 29.700 -0.018 0.000 0.742 112 E HN 0.647 nan 8.360 nan 0.000 0.466 113 D N -0.120 120.271 120.400 -0.014 0.000 2.363 113 D HA -0.103 4.537 4.640 0.000 0.000 0.220 113 D C 1.065 177.358 176.300 -0.012 0.000 0.994 113 D CA 0.511 54.504 54.000 -0.012 0.000 0.890 113 D CB -0.065 40.729 40.800 -0.010 0.000 0.906 113 D HN 0.284 nan 8.370 nan 0.000 0.530 114 E N -0.478 119.713 120.200 -0.014 0.000 2.453 114 E HA 0.257 4.607 4.350 0.000 0.000 0.211 114 E C 1.108 177.698 176.600 -0.017 0.000 0.897 114 E CA 0.333 56.724 56.400 -0.015 0.000 1.063 114 E CB 0.805 30.496 29.700 -0.015 0.000 1.080 114 E HN 0.274 nan 8.360 nan 0.000 0.512 115 G N 1.837 110.626 108.800 -0.017 0.000 2.147 115 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 115 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 115 G C -0.069 174.820 174.900 -0.018 0.000 1.005 115 G CA 0.411 45.502 45.100 -0.016 0.000 0.713 115 G HN 0.112 nan 8.290 nan 0.000 0.515 116 L N -0.839 120.372 121.223 -0.021 0.000 2.333 116 L HA 0.877 5.217 4.340 0.000 0.000 0.263 116 L C 0.642 177.497 176.870 -0.025 0.000 1.014 116 L CA -0.924 53.901 54.840 -0.024 0.000 0.820 116 L CB 1.987 44.032 42.059 -0.024 0.000 1.352 116 L HN 0.256 nan 8.230 nan 0.000 0.421 117 A N 0.273 123.082 122.820 -0.020 0.000 2.322 117 A HA 0.410 4.730 4.320 0.000 0.000 0.269 117 A C -0.560 177.008 177.584 -0.028 0.000 1.094 117 A CA -0.460 51.558 52.037 -0.032 0.000 0.807 117 A CB 0.240 19.271 19.000 0.053 0.000 1.047 117 A HN 0.699 nan 8.150 nan 0.000 0.487 118 D N 0.216 120.576 120.400 -0.066 0.000 2.358 118 D HA 0.198 4.838 4.640 0.000 0.000 0.244 118 D C 0.017 176.299 176.300 -0.030 0.000 1.163 118 D CA 0.140 54.113 54.000 -0.046 0.000 0.945 118 D CB 0.548 41.308 40.800 -0.066 0.000 1.152 118 D HN 0.418 nan 8.370 nan 0.000 0.451 119 R N 0.582 121.066 120.500 -0.027 0.000 2.609 119 R HA 0.402 4.742 4.340 0.000 0.000 0.271 119 R C -0.347 175.869 176.300 -0.141 0.000 1.403 119 R CA -0.142 55.924 56.100 -0.056 0.000 1.138 119 R CB 0.098 30.376 30.300 -0.037 0.000 1.142 119 R HN 0.224 nan 8.270 nan 0.000 0.559 120 A N 1.649 124.388 122.820 -0.135 0.000 2.365 120 A HA 0.618 4.938 4.320 0.000 0.000 0.318 120 A C -0.438 177.026 177.584 -0.200 0.000 1.091 120 A CA -0.607 51.295 52.037 -0.224 0.000 0.763 120 A CB 1.804 20.677 19.000 -0.211 0.000 1.248 120 A HN 0.370 nan 8.150 nan 0.000 0.442 121 T N 1.687 116.022 114.554 -0.365 0.000 2.841 121 T HA 0.690 5.040 4.350 0.000 0.000 0.283 121 T C -1.251 173.292 174.700 -0.263 0.000 1.000 121 T CA 0.077 62.084 62.100 -0.156 0.000 0.977 121 T CB 0.449 69.272 68.868 -0.075 0.000 0.979 121 T HN 0.354 nan 8.240 nan 0.000 0.446 122 F N 1.127 121.156 119.950 0.131 0.000 2.540 122 F HA 0.614 5.141 4.527 0.000 0.000 0.317 122 F C -0.283 175.673 175.800 0.260 0.000 1.104 122 F CA -1.136 56.977 58.000 0.189 0.000 0.913 122 F CB 1.661 40.786 39.000 0.208 0.000 1.170 122 F HN 0.169 nan 8.300 nan 0.000 0.450 123 V N 3.997 124.169 119.914 0.430 0.000 2.370 123 V HA 0.574 4.694 4.120 0.000 0.000 0.283 123 V C -0.602 175.744 176.094 0.421 0.000 1.023 123 V CA -0.734 61.808 62.300 0.403 0.000 0.857 123 V CB 1.597 33.625 31.823 0.342 0.000 0.985 123 V HN 0.539 nan 8.190 nan 0.000 0.443 124 V N 4.574 124.729 119.914 0.402 0.000 2.448 124 V HA 0.435 4.555 4.120 0.000 0.000 0.295 124 V C -0.255 175.802 176.094 -0.062 0.000 1.025 124 V CA -0.878 61.569 62.300 0.245 0.000 0.859 124 V CB 1.927 33.966 31.823 0.360 0.000 0.988 124 V HN 1.003 nan 8.190 nan 0.000 0.431 125 D N 5.196 125.329 120.400 -0.445 0.000 2.411 125 D HA 0.294 4.934 4.640 0.000 0.000 0.251 125 D C -2.051 173.800 176.300 -0.750 0.000 1.201 125 D CA -2.276 50.927 54.000 -1.329 0.000 0.996 125 D CB 0.617 40.688 40.800 -1.216 0.000 1.101 125 D HN 0.185 nan 8.370 nan 0.000 0.504 126 P HA -0.136 nan 4.420 nan 0.000 0.220 126 P C 0.484 177.674 177.300 -0.183 0.000 1.144 126 P CA 1.491 64.385 63.100 -0.343 0.000 0.800 126 P CB 0.119 31.673 31.700 -0.244 0.000 0.772 127 Q N -2.038 117.648 119.800 -0.191 0.000 2.280 127 Q HA 0.363 4.703 4.340 0.000 0.000 0.201 127 Q C 1.219 177.177 176.000 -0.070 0.000 0.890 127 Q CA 0.563 56.307 55.803 -0.099 0.000 0.947 127 Q CB -0.459 28.232 28.738 -0.078 0.000 1.081 127 Q HN 0.130 nan 8.270 nan 0.000 0.502 128 G N 0.458 109.215 108.800 -0.071 0.000 2.147 128 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 128 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 128 G C -0.235 174.660 174.900 -0.008 0.000 1.005 128 G CA -0.251 44.843 45.100 -0.011 0.000 0.713 128 G HN 0.226 nan 8.290 nan 0.000 0.515 129 I N 1.115 121.667 120.570 -0.030 0.000 2.336 129 I HA 0.398 4.568 4.170 0.000 0.000 0.292 129 I C 1.058 177.214 176.117 0.065 0.000 0.991 129 I CA -1.751 59.553 61.300 0.007 0.000 1.227 129 I CB 1.185 39.182 38.000 -0.004 0.000 1.366 129 I HN 0.030 nan 8.210 nan 0.000 0.466 130 I N 6.130 126.775 120.570 0.124 0.000 2.505 130 I HA -0.023 4.147 4.170 0.000 0.000 0.287 130 I C 1.065 177.305 176.117 0.205 0.000 1.104 130 I CA 0.282 61.719 61.300 0.229 0.000 1.387 130 I CB 0.439 38.614 38.000 0.293 0.000 1.404 130 I HN 0.581 nan 8.210 nan 0.000 0.528 131 Q N 4.648 124.593 119.800 0.242 0.000 2.317 131 Q HA 0.432 4.772 4.340 0.000 0.000 0.220 131 Q C -0.378 175.746 176.000 0.208 0.000 0.873 131 Q CA 0.085 56.027 55.803 0.231 0.000 0.936 131 Q CB 1.026 29.955 28.738 0.319 0.000 1.105 131 Q HN 0.796 nan 8.270 nan 0.000 0.520 132 A N -0.077 122.872 122.820 0.215 0.000 2.566 132 A HA 0.694 5.014 4.320 0.000 0.000 0.297 132 A C -1.500 176.150 177.584 0.110 0.000 1.059 132 A CA -0.564 51.560 52.037 0.145 0.000 0.691 132 A CB 1.103 20.183 19.000 0.135 0.000 1.282 132 A HN 0.151 nan 8.150 nan 0.000 0.401 133 I N 0.978 121.554 120.570 0.009 0.000 2.582 133 I HA 0.551 4.721 4.170 0.000 0.000 0.292 133 I C -0.482 175.526 176.117 -0.183 0.000 1.066 133 I CA -0.285 60.916 61.300 -0.165 0.000 1.053 133 I CB 2.411 40.324 38.000 -0.145 0.000 1.241 133 I HN 0.834 nan 8.210 nan 0.000 0.421 134 E N 5.901 125.931 120.200 -0.283 0.000 2.278 134 E HA 0.663 5.013 4.350 0.000 0.000 0.272 134 E C -2.075 174.379 176.600 -0.243 0.000 0.890 134 E CA -0.540 55.745 56.400 -0.193 0.000 0.770 134 E CB 2.363 31.993 29.700 -0.117 0.000 1.212 134 E HN 0.369 nan 8.360 nan 0.000 0.415 135 V N 2.806 122.615 119.914 -0.176 0.000 2.760 135 V HA 0.635 4.755 4.120 0.000 0.000 0.309 135 V C -0.312 175.726 176.094 -0.093 0.000 1.077 135 V CA -0.600 61.606 62.300 -0.156 0.000 0.910 135 V CB 1.800 33.533 31.823 -0.149 0.000 1.008 135 V HN 0.866 nan 8.190 nan 0.000 0.424 136 T N 0.735 115.243 114.554 -0.076 0.000 2.900 136 T HA 0.873 5.223 4.350 0.000 0.000 0.303 136 T C -0.260 174.425 174.700 -0.026 0.000 1.142 136 T CA -0.242 61.833 62.100 -0.042 0.000 1.007 136 T CB 1.982 70.833 68.868 -0.029 0.000 1.156 136 T HN 1.220 nan 8.240 nan 0.000 0.490 137 A N 1.234 124.047 122.820 -0.011 0.000 2.296 137 A HA 0.558 4.878 4.320 0.000 0.000 0.264 137 A C 0.368 177.961 177.584 0.014 0.000 1.097 137 A CA -0.726 51.311 52.037 0.000 0.000 0.811 137 A CB -0.170 18.831 19.000 0.002 0.000 1.072 137 A HN 0.906 nan 8.150 nan 0.000 0.495 138 E N -0.507 119.708 120.200 0.025 0.000 2.414 138 E HA 0.348 4.698 4.350 0.000 0.000 0.263 138 E C 0.979 177.603 176.600 0.041 0.000 1.000 138 E CA 1.015 57.440 56.400 0.042 0.000 0.914 138 E CB 0.325 30.055 29.700 0.050 0.000 0.948 138 E HN 1.217 nan 8.360 nan 0.000 0.444 139 G N 3.112 111.942 108.800 0.049 0.000 2.232 139 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 139 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 139 G C 0.275 175.197 174.900 0.036 0.000 0.996 139 G CA -0.352 44.774 45.100 0.045 0.000 0.626 139 G HN 0.511 nan 8.290 nan 0.000 0.509 140 I N 2.980 123.568 120.570 0.031 0.000 2.313 140 I HA 0.492 4.662 4.170 0.000 0.000 0.286 140 I C 1.307 177.440 176.117 0.027 0.000 1.091 140 I CA -0.344 60.970 61.300 0.023 0.000 1.216 140 I CB 0.844 38.851 38.000 0.011 0.000 1.434 140 I HN 0.192 nan 8.210 nan 0.000 0.487 141 G N 5.298 114.119 108.800 0.036 0.000 2.554 141 G HA2 0.263 4.223 3.960 0.000 0.000 0.238 141 G HA3 0.263 4.223 3.960 0.000 0.000 0.238 141 G C -0.052 174.875 174.900 0.044 0.000 1.259 141 G CA -0.503 44.627 45.100 0.049 0.000 0.843 141 G HN 0.562 nan 8.290 nan 0.000 0.582 142 R N 0.307 120.851 120.500 0.075 0.000 2.265 142 R HA 0.203 4.543 4.340 0.000 0.000 0.319 142 R C -0.931 175.407 176.300 0.064 0.000 1.006 142 R CA -0.566 55.580 56.100 0.076 0.000 0.880 142 R CB 1.393 31.772 30.300 0.133 0.000 1.077 142 R HN 0.608 nan 8.270 nan 0.000 0.454 143 D N 1.848 122.262 120.400 0.023 0.000 2.316 143 D HA 0.182 4.822 4.640 0.000 0.000 0.245 143 D C 0.845 177.109 176.300 -0.061 0.000 1.171 143 D CA -0.061 53.930 54.000 -0.016 0.000 0.856 143 D CB 1.446 42.237 40.800 -0.016 0.000 1.090 143 D HN 0.573 nan 8.370 nan 0.000 0.476 144 A N 2.857 125.587 122.820 -0.150 0.000 1.933 144 A HA -0.150 4.170 4.320 0.000 0.000 0.218 144 A C 2.187 179.566 177.584 -0.341 0.000 1.175 144 A CA 1.440 53.293 52.037 -0.307 0.000 0.628 144 A CB -0.457 18.201 19.000 -0.570 0.000 0.814 144 A HN 0.580 nan 8.150 nan 0.000 0.444 145 S N -0.176 115.362 115.700 -0.271 0.000 2.353 145 S HA -0.215 4.255 4.470 0.000 0.000 0.222 145 S C 1.783 176.353 174.600 -0.050 0.000 1.035 145 S CA 1.696 59.839 58.200 -0.095 0.000 1.025 145 S CB -0.509 62.695 63.200 0.008 0.000 0.902 145 S HN 0.756 nan 8.310 nan 0.000 0.440 146 D N 0.763 121.137 120.400 -0.044 0.000 2.182 146 D HA -0.101 4.539 4.640 0.000 0.000 0.201 146 D C 1.825 178.112 176.300 -0.021 0.000 0.986 146 D CA 0.550 54.536 54.000 -0.024 0.000 0.847 146 D CB -0.216 40.575 40.800 -0.016 0.000 0.942 146 D HN 0.216 nan 8.370 nan 0.000 0.467 147 L N 0.134 121.338 121.223 -0.032 0.000 1.994 147 L HA -0.053 4.287 4.340 0.000 0.000 0.208 147 L C 2.130 178.992 176.870 -0.014 0.000 1.071 147 L CA 1.538 56.372 54.840 -0.010 0.000 0.745 147 L CB -0.791 41.263 42.059 -0.009 0.000 0.892 147 L HN 0.176 nan 8.230 nan 0.000 0.431 148 L N -0.506 120.699 121.223 -0.029 0.000 2.013 148 L HA -0.279 4.061 4.340 0.000 0.000 0.212 148 L C 2.881 179.737 176.870 -0.023 0.000 1.073 148 L CA 1.842 56.675 54.840 -0.011 0.000 0.753 148 L CB -0.496 41.586 42.059 0.039 0.000 0.890 148 L HN 0.392 nan 8.230 nan 0.000 0.432 149 R N 0.517 121.005 120.500 -0.019 0.000 2.080 149 R HA -0.242 4.098 4.340 0.000 0.000 0.236 149 R C 2.324 178.604 176.300 -0.034 0.000 1.137 149 R CA 1.973 58.056 56.100 -0.028 0.000 0.943 149 R CB -0.106 30.180 30.300 -0.023 0.000 0.846 149 R HN 0.227 nan 8.270 nan 0.000 0.431 150 K N 0.130 120.519 120.400 -0.018 0.000 2.063 150 K HA -0.131 4.189 4.320 0.000 0.000 0.208 150 K C 2.074 178.663 176.600 -0.018 0.000 1.048 150 K CA 1.893 58.178 56.287 -0.004 0.000 0.928 150 K CB -0.157 32.356 32.500 0.022 0.000 0.713 150 K HN 0.279 nan 8.250 nan 0.000 0.442 151 I N 0.960 121.506 120.570 -0.039 0.000 2.252 151 I HA -0.291 3.879 4.170 0.000 0.000 0.245 151 I C 2.020 178.001 176.117 -0.226 0.000 1.102 151 I CA 1.309 62.538 61.300 -0.118 0.000 1.385 151 I CB -0.208 37.736 38.000 -0.094 0.000 1.064 151 I HN 0.143 nan 8.210 nan 0.000 0.414 152 K N 1.043 121.355 120.400 -0.147 0.000 2.057 152 K HA -0.106 4.215 4.320 0.000 0.000 0.206 152 K C 2.309 178.851 176.600 -0.097 0.000 1.050 152 K CA 1.468 57.673 56.287 -0.138 0.000 0.935 152 K CB -0.270 32.179 32.500 -0.085 0.000 0.715 152 K HN 0.277 nan 8.250 nan 0.000 0.439 153 A N 1.645 124.423 122.820 -0.071 0.000 1.902 153 A HA -0.132 4.188 4.320 0.000 0.000 0.217 153 A C 2.391 179.984 177.584 0.015 0.000 1.181 153 A CA 1.862 53.878 52.037 -0.034 0.000 0.623 153 A CB -0.716 18.260 19.000 -0.041 0.000 0.818 153 A HN 0.336 nan 8.150 nan 0.000 0.443 154 A N -0.820 121.981 122.820 -0.031 0.000 1.902 154 A HA -0.227 4.093 4.320 0.000 0.000 0.217 154 A C 2.137 179.689 177.584 -0.053 0.000 1.181 154 A CA 1.721 53.770 52.037 0.020 0.000 0.623 154 A CB -0.543 18.477 19.000 0.033 0.000 0.818 154 A HN 0.659 nan 8.150 nan 0.000 0.443 155 Q N -2.201 117.411 119.800 -0.313 0.000 2.079 155 Q HA -0.164 4.177 4.340 0.000 0.000 0.200 155 Q C 1.973 177.973 176.000 0.000 0.000 0.974 155 Q CA 1.620 57.249 55.803 -0.290 0.000 0.840 155 Q CB -0.313 28.154 28.738 -0.451 0.000 0.898 155 Q HN 0.822 nan 8.270 nan 0.000 0.430 156 Y N 1.009 121.247 120.300 -0.103 0.000 2.036 156 Y HA -0.340 4.210 4.550 0.000 0.000 0.273 156 Y C 2.231 178.155 175.900 0.039 0.000 1.135 156 Y CA 1.757 59.796 58.100 -0.102 0.000 1.106 156 Y CB -0.482 37.874 38.460 -0.173 0.000 0.976 156 Y HN -0.162 nan 8.280 nan 0.000 0.483 157 V N 0.612 120.716 119.914 0.317 0.000 2.311 157 V HA -0.460 3.660 4.120 0.000 0.000 0.256 157 V C 2.529 178.746 176.094 0.205 0.000 1.077 157 V CA 2.119 64.576 62.300 0.263 0.000 1.067 157 V CB -1.746 30.205 31.823 0.213 0.000 0.659 157 V HN 0.632 nan 8.190 nan 0.000 0.451 158 A N -0.900 122.051 122.820 0.218 0.000 2.067 158 A HA 0.167 4.487 4.320 0.000 0.000 0.219 158 A C 2.097 179.772 177.584 0.152 0.000 1.158 158 A CA 1.685 53.854 52.037 0.220 0.000 0.661 158 A CB -0.351 18.863 19.000 0.356 0.000 0.801 158 A HN 0.676 nan 8.150 nan 0.000 0.452 159 A N -1.965 120.942 122.820 0.146 0.000 2.431 159 A HA 0.405 4.725 4.320 0.000 0.000 0.239 159 A C 0.284 177.834 177.584 -0.057 0.000 1.230 159 A CA 0.011 52.097 52.037 0.083 0.000 0.928 159 A CB 0.027 19.098 19.000 0.119 0.000 1.006 159 A HN 0.446 nan 8.150 nan 0.000 0.520 160 H N -0.594 118.387 119.070 -0.148 0.000 2.597 160 H HA 0.292 4.848 4.556 0.000 0.000 0.225 160 H C -2.997 172.337 175.328 0.011 0.000 1.422 160 H CA -2.255 53.713 56.048 -0.133 0.000 1.335 160 H CB -0.408 29.138 29.762 -0.359 0.000 1.783 160 H HN 0.086 nan 8.280 nan 0.000 0.513 161 P HA 0.031 nan 4.420 nan 0.000 0.253 161 P C 0.673 178.030 177.300 0.095 0.000 1.159 161 P CA 1.234 64.387 63.100 0.088 0.000 0.779 161 P CB 0.200 31.928 31.700 0.048 0.000 0.745 162 G N 2.991 111.857 108.800 0.110 0.000 2.697 162 G HA2 -0.214 3.746 3.960 0.000 0.000 0.181 162 G HA3 -0.214 3.746 3.960 0.000 0.000 0.181 162 G C -0.470 174.492 174.900 0.103 0.000 0.306 162 G CA -0.455 44.703 45.100 0.097 0.000 1.011 162 G HN 0.510 nan 8.290 nan 0.000 0.465 163 E N 0.000 120.266 120.200 0.110 0.000 2.725 163 E HA 0.000 4.350 4.350 0.000 0.000 0.291 163 E CA 0.000 56.463 56.400 0.105 0.000 0.976 163 E CB 0.000 29.796 29.700 0.160 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440