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_A DATA FIRST_RESID 2 DATA SEQUENCE LINTKIKPFK NQAFKNGEFI EVTEKDTEGR WSVFFFYPAD FTFVCPTELG DATA SEQUENCE DVADHYEELQ KLGVDVYSVS TDTHFTHKAW HSSSETIAKI KYAMIGDPTG DATA SEQUENCE ALTRNFDNMR EDEGLADRAT FVVDPQGIIQ AIEVTAEGIG RDASDLLRKI DATA SEQUENCE KAAQYVAAHP G 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.928 176.870 0.097 0.000 1.165 2 L CA 0.000 54.885 54.840 0.074 0.000 0.813 2 L CB 0.000 42.116 42.059 0.095 0.000 0.961 3 I N 2.166 122.796 120.570 0.100 0.000 2.775 3 I HA -0.032 4.138 4.170 -0.000 0.000 0.290 3 I C 1.517 177.676 176.117 0.070 0.000 1.203 3 I CA 1.396 62.755 61.300 0.098 0.000 1.433 3 I CB -0.032 38.013 38.000 0.075 0.000 1.354 3 I HN 0.407 nan 8.210 nan 0.000 0.579 4 N N 2.817 121.564 118.700 0.079 0.000 2.741 4 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 4 N C -0.359 175.170 175.510 0.031 0.000 1.112 4 N CA 0.835 53.919 53.050 0.057 0.000 0.750 4 N CB -0.615 37.900 38.487 0.046 0.000 1.119 4 N HN 0.890 nan 8.380 nan 0.000 0.561 5 T N -2.192 112.376 114.554 0.023 0.000 2.948 5 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 5 T C -0.081 174.600 174.700 -0.032 0.000 1.019 5 T CA -0.814 61.277 62.100 -0.016 0.000 1.013 5 T CB 2.605 71.448 68.868 -0.042 0.000 1.117 5 T HN 0.233 nan 8.240 nan 0.000 0.533 6 K N 1.599 121.964 120.400 -0.059 0.000 2.172 6 K HA 0.415 4.735 4.320 -0.000 0.000 0.276 6 K C 0.621 177.140 176.600 -0.136 0.000 1.013 6 K CA -0.976 55.269 56.287 -0.070 0.000 0.913 6 K CB 0.471 32.935 32.500 -0.059 0.000 1.055 6 K HN 0.735 nan 8.250 nan 0.000 0.461 7 I N 0.343 120.823 120.570 -0.150 0.000 2.993 7 I HA 0.071 4.241 4.170 -0.000 0.000 0.286 7 I C -0.179 175.807 176.117 -0.218 0.000 1.215 7 I CA -0.241 60.883 61.300 -0.294 0.000 1.393 7 I CB 0.447 38.295 38.000 -0.254 0.000 1.371 7 I HN 0.459 nan 8.210 nan 0.000 0.602 8 K N 3.776 124.005 120.400 -0.284 0.000 2.148 8 K HA 0.488 4.808 4.320 -0.000 0.000 0.239 8 K C -2.349 174.241 176.600 -0.015 0.000 1.018 8 K CA -1.412 54.786 56.287 -0.148 0.000 0.923 8 K CB 0.330 32.725 32.500 -0.175 0.000 1.117 8 K HN 0.455 nan 8.250 nan 0.000 0.477 9 P HA 0.172 nan 4.420 nan 0.000 0.278 9 P C -1.292 176.056 177.300 0.079 0.000 1.238 9 P CA -0.172 62.915 63.100 -0.021 0.000 0.794 9 P CB 0.390 32.054 31.700 -0.061 0.000 0.955 10 F N -0.716 119.204 119.950 -0.050 0.000 2.693 10 F HA 0.721 5.248 4.527 -0.000 0.000 0.309 10 F C -1.388 174.402 175.800 -0.015 0.000 1.129 10 F CA -1.226 56.757 58.000 -0.030 0.000 0.948 10 F CB 1.929 40.920 39.000 -0.016 0.000 1.315 10 F HN 0.082 nan 8.300 nan 0.000 0.447 11 K N 2.587 123.056 120.400 0.115 0.000 2.668 11 K HA 0.549 4.869 4.320 -0.000 0.000 0.246 11 K C -2.070 174.612 176.600 0.137 0.000 0.976 11 K CA -0.455 55.846 56.287 0.023 0.000 0.902 11 K CB 1.017 33.490 32.500 -0.045 0.000 1.172 11 K HN 0.868 nan 8.250 nan 0.000 0.452 12 N N 1.458 120.274 118.700 0.193 0.000 2.312 12 N HA 0.337 5.077 4.740 -0.000 0.000 0.296 12 N C -1.461 174.054 175.510 0.008 0.000 1.193 12 N CA -0.831 52.294 53.050 0.124 0.000 0.773 12 N CB 1.601 40.204 38.487 0.192 0.000 1.435 12 N HN 0.366 nan 8.380 nan 0.000 0.484 13 Q N 0.590 120.312 119.800 -0.130 0.000 2.222 13 Q HA 0.829 5.169 4.340 -0.000 0.000 0.252 13 Q C -0.751 175.110 176.000 -0.232 0.000 0.926 13 Q CA -0.584 54.966 55.803 -0.421 0.000 0.899 13 Q CB 1.907 29.992 28.738 -1.089 0.000 1.250 13 Q HN 0.729 nan 8.270 nan 0.000 0.441 14 A N 1.278 124.017 122.820 -0.134 0.000 2.515 14 A HA 0.753 5.073 4.320 -0.000 0.000 0.299 14 A C -1.967 175.875 177.584 0.430 0.000 1.179 14 A CA -0.587 51.585 52.037 0.225 0.000 0.656 14 A CB 1.153 20.305 19.000 0.253 0.000 1.306 14 A HN 0.519 nan 8.150 nan 0.000 0.459 15 F N 0.247 120.408 119.950 0.351 0.000 2.561 15 F HA 0.799 5.326 4.527 -0.000 0.000 0.321 15 F C -0.317 175.553 175.800 0.116 0.000 1.065 15 F CA -0.552 57.651 58.000 0.338 0.000 0.934 15 F CB 1.870 41.094 39.000 0.374 0.000 1.215 15 F HN 0.560 nan 8.300 nan 0.000 0.471 16 K N 4.297 124.033 120.400 -1.106 0.000 2.651 16 K HA 0.240 4.560 4.320 -0.000 0.000 0.259 16 K C -1.133 174.809 176.600 -1.096 0.000 1.017 16 K CA -0.516 55.261 56.287 -0.849 0.000 0.897 16 K CB 0.706 33.008 32.500 -0.329 0.000 1.262 16 K HN 0.870 nan 8.250 nan 0.000 0.460 17 N N 3.005 121.102 118.700 -1.005 0.000 2.650 17 N HA -0.271 4.469 4.740 -0.000 0.000 0.272 17 N C 0.619 175.870 175.510 -0.433 0.000 1.058 17 N CA 1.476 54.188 53.050 -0.563 0.000 0.765 17 N CB -0.584 37.737 38.487 -0.278 0.000 0.902 17 N HN 1.068 nan 8.380 nan 0.000 0.551 18 G N -0.573 108.099 108.800 -0.214 0.000 2.284 18 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.247 18 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.247 18 G C -0.061 174.894 174.900 0.091 0.000 1.012 18 G CA 0.840 46.046 45.100 0.176 0.000 0.618 18 G HN 0.818 nan 8.290 nan 0.000 0.521 19 E N -0.596 119.430 120.200 -0.290 0.000 2.410 19 E HA 0.748 5.098 4.350 -0.000 0.000 0.269 19 E C -1.129 175.393 176.600 -0.129 0.000 0.937 19 E CA -1.403 54.885 56.400 -0.187 0.000 0.793 19 E CB 1.192 30.829 29.700 -0.105 0.000 1.314 19 E HN 0.020 nan 8.360 nan 0.000 0.447 20 F N 1.246 121.273 119.950 0.127 0.000 2.394 20 F HA 0.509 5.036 4.527 0.000 0.000 0.340 20 F C 0.449 176.262 175.800 0.020 0.000 1.105 20 F CA -1.006 57.065 58.000 0.118 0.000 1.124 20 F CB 0.983 40.081 39.000 0.164 0.000 1.145 20 F HN 0.497 nan 8.300 nan 0.000 0.505 21 I N -0.984 119.712 120.570 0.210 0.000 3.264 21 I HA 0.681 4.851 4.170 -0.000 0.000 0.315 21 I C -1.350 174.787 176.117 0.034 0.000 1.154 21 I CA -1.090 60.265 61.300 0.091 0.000 0.962 21 I CB 2.543 40.581 38.000 0.063 0.000 1.265 21 I HN 0.543 nan 8.210 nan 0.000 0.463 22 E N 2.004 122.216 120.200 0.020 0.000 2.183 22 E HA 0.674 5.024 4.350 -0.000 0.000 0.271 22 E C -1.863 174.753 176.600 0.027 0.000 0.919 22 E CA -0.789 55.608 56.400 -0.005 0.000 0.781 22 E CB 2.248 31.930 29.700 -0.030 0.000 1.140 22 E HN 0.568 nan 8.360 nan 0.000 0.402 23 V N 3.752 123.696 119.914 0.049 0.000 2.487 23 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 23 V C 0.058 176.086 176.094 -0.110 0.000 1.028 23 V CA -0.439 61.899 62.300 0.065 0.000 0.860 23 V CB 1.453 33.401 31.823 0.207 0.000 0.991 23 V HN 0.927 nan 8.190 nan 0.000 0.427 24 T N -0.141 114.221 114.554 -0.320 0.000 2.864 24 T HA 0.398 4.748 4.350 -0.000 0.000 0.289 24 T C 0.911 175.157 174.700 -0.756 0.000 1.082 24 T CA -0.167 61.458 62.100 -0.792 0.000 1.009 24 T CB 1.943 70.548 68.868 -0.439 0.000 1.234 24 T HN 0.655 nan 8.240 nan 0.000 0.526 25 E N 0.693 120.405 120.200 -0.813 0.000 2.267 25 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 25 E C 1.261 177.798 176.600 -0.104 0.000 0.998 25 E CA 1.012 57.259 56.400 -0.255 0.000 0.830 25 E CB -0.298 29.318 29.700 -0.140 0.000 0.751 25 E HN 0.571 nan 8.360 nan 0.000 0.491 26 K N 1.099 121.412 120.400 -0.146 0.000 2.147 26 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 26 K C 1.584 178.171 176.600 -0.021 0.000 1.049 26 K CA 1.584 57.828 56.287 -0.072 0.000 0.936 26 K CB -0.374 32.079 32.500 -0.078 0.000 0.722 26 K HN 0.273 nan 8.250 nan 0.000 0.446 27 D N -0.015 120.375 120.400 -0.017 0.000 2.219 27 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 27 D C 1.818 178.193 176.300 0.126 0.000 0.970 27 D CA 1.680 55.716 54.000 0.061 0.000 0.851 27 D CB 0.033 40.886 40.800 0.088 0.000 0.943 27 D HN 0.362 nan 8.370 nan 0.000 0.488 28 T N -1.721 112.905 114.554 0.119 0.000 3.054 28 T HA -0.002 4.348 4.350 -0.000 0.000 0.259 28 T C 0.626 175.376 174.700 0.082 0.000 1.092 28 T CA -0.140 62.060 62.100 0.167 0.000 1.121 28 T CB -0.093 68.933 68.868 0.262 0.000 0.912 28 T HN -0.001 nan 8.240 nan 0.000 0.489 29 E N 1.398 121.620 120.200 0.036 0.000 2.366 29 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 29 E C 1.132 177.732 176.600 0.000 0.000 1.015 29 E CA 0.410 56.812 56.400 0.002 0.000 0.906 29 E CB 0.332 30.022 29.700 -0.017 0.000 0.979 29 E HN 0.564 nan 8.360 nan 0.000 0.443 30 G N 3.116 111.898 108.800 -0.029 0.000 2.179 30 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 30 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 30 G C 0.310 175.203 174.900 -0.012 0.000 0.977 30 G CA 0.007 45.090 45.100 -0.028 0.000 0.641 30 G HN 0.411 nan 8.290 nan 0.000 0.533 31 R N -1.644 118.856 120.500 -0.001 0.000 2.960 31 R HA 0.692 5.032 4.340 -0.000 0.000 0.249 31 R C -0.893 175.411 176.300 0.007 0.000 1.192 31 R CA -0.879 55.262 56.100 0.069 0.000 1.035 31 R CB 0.630 31.015 30.300 0.141 0.000 1.234 31 R HN 0.138 nan 8.270 nan 0.000 0.493 32 W N 0.010 121.370 121.300 0.101 0.000 2.570 32 W HA 0.444 5.104 4.660 -0.000 0.000 0.337 32 W C -0.240 176.366 176.519 0.144 0.000 1.067 32 W CA 0.084 57.497 57.345 0.114 0.000 1.229 32 W CB 1.765 31.269 29.460 0.073 0.000 1.355 32 W HN 0.384 nan 8.180 nan 0.000 0.555 33 S N 0.879 116.835 115.700 0.427 0.000 2.564 33 S HA 0.664 5.134 4.470 -0.000 0.000 0.274 33 S C -1.444 173.345 174.600 0.315 0.000 1.124 33 S CA -0.985 57.416 58.200 0.336 0.000 0.869 33 S CB 1.719 65.146 63.200 0.378 0.000 1.105 33 S HN 0.137 nan 8.310 nan 0.000 0.472 34 V N 2.387 122.389 119.914 0.146 0.000 2.350 34 V HA 0.456 4.576 4.120 -0.000 0.000 0.285 34 V C -1.442 174.698 176.094 0.076 0.000 1.014 34 V CA -0.411 61.988 62.300 0.165 0.000 0.831 34 V CB 0.421 32.286 31.823 0.069 0.000 1.000 34 V HN 0.831 nan 8.190 nan 0.000 0.433 35 F N 5.233 125.309 119.950 0.210 0.000 2.361 35 F HA 0.456 4.983 4.527 0.000 0.000 0.364 35 F C -0.152 175.732 175.800 0.139 0.000 1.120 35 F CA -0.391 57.639 58.000 0.051 0.000 1.102 35 F CB 1.076 39.926 39.000 -0.249 0.000 1.183 35 F HN 0.441 nan 8.300 nan 0.000 0.476 36 F N 5.534 125.504 119.950 0.032 0.000 2.308 36 F HA 0.489 5.016 4.527 0.000 0.000 0.370 36 F C -1.008 174.863 175.800 0.118 0.000 1.100 36 F CA -0.978 57.080 58.000 0.096 0.000 1.108 36 F CB 0.065 39.058 39.000 -0.011 0.000 1.293 36 F HN 0.165 nan 8.300 nan 0.000 0.478 37 F N 5.686 125.615 119.950 -0.036 0.000 2.375 37 F HA 0.444 4.971 4.527 0.000 0.000 0.333 37 F C -0.351 175.478 175.800 0.049 0.000 1.104 37 F CA -0.444 57.571 58.000 0.026 0.000 1.149 37 F CB 0.780 39.768 39.000 -0.019 0.000 1.190 37 F HN 0.434 nan 8.300 nan 0.000 0.533 38 Y N 0.397 120.812 120.300 0.193 0.000 2.625 38 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 38 Y C -2.717 173.278 175.900 0.159 0.000 1.123 38 Y CA -2.689 55.501 58.100 0.150 0.000 1.046 38 Y CB 0.788 39.387 38.460 0.232 0.000 1.299 38 Y HN 0.206 nan 8.280 nan 0.000 0.464 39 P HA 0.082 nan 4.420 nan 0.000 0.214 39 P C -0.462 176.839 177.300 0.003 0.000 1.162 39 P CA 2.316 65.457 63.100 0.068 0.000 0.879 39 P CB 0.222 31.982 31.700 0.101 0.000 0.786 40 A N -1.554 121.332 122.820 0.111 0.000 2.594 40 A HA 0.439 4.759 4.320 -0.000 0.000 0.296 40 A C -1.489 176.071 177.584 -0.041 0.000 1.061 40 A CA -0.647 51.397 52.037 0.012 0.000 0.689 40 A CB 0.501 19.484 19.000 -0.029 0.000 1.280 40 A HN -0.165 nan 8.150 nan 0.000 0.406 41 D N -0.007 120.218 120.400 -0.293 0.000 2.358 41 D HA 0.537 5.177 4.640 -0.000 0.000 0.244 41 D C 0.465 176.256 176.300 -0.848 0.000 1.163 41 D CA 0.286 53.515 54.000 -1.286 0.000 0.945 41 D CB -0.119 40.058 40.800 -1.038 0.000 1.152 41 D HN 0.552 nan 8.370 nan 0.000 0.451 42 F N -2.164 117.040 119.950 -1.243 0.000 3.093 42 F HA -0.284 4.243 4.527 -0.000 0.000 0.283 42 F C 1.160 176.871 175.800 -0.149 0.000 0.848 42 F CA 0.792 58.578 58.000 -0.357 0.000 1.059 42 F CB -2.311 36.523 39.000 -0.276 0.000 1.191 42 F HN 0.288 nan 8.300 nan 0.000 0.514 43 T N -3.413 111.148 114.554 0.010 0.000 2.824 43 T HA 0.437 4.787 4.350 -0.000 0.000 0.277 43 T C 0.848 175.621 174.700 0.123 0.000 0.975 43 T CA -0.566 61.485 62.100 -0.083 0.000 0.966 43 T CB 0.746 69.585 68.868 -0.049 0.000 1.054 43 T HN -0.050 nan 8.240 nan 0.000 0.533 44 F N -0.012 120.013 119.950 0.124 0.000 2.748 44 F HA 0.238 4.765 4.527 -0.000 0.000 0.299 44 F C 1.165 177.030 175.800 0.110 0.000 1.154 44 F CA -0.984 57.084 58.000 0.113 0.000 1.446 44 F CB -1.088 37.962 39.000 0.084 0.000 1.112 44 F HN 0.207 nan 8.300 nan 0.000 0.584 45 V N -0.322 119.755 119.914 0.272 0.000 2.924 45 V HA -0.058 4.062 4.120 -0.000 0.000 0.305 45 V C 0.523 176.735 176.094 0.196 0.000 1.073 45 V CA -1.124 61.298 62.300 0.203 0.000 1.098 45 V CB 1.133 33.059 31.823 0.170 0.000 1.000 45 V HN 0.087 nan 8.190 nan 0.000 0.484 46 C N 6.547 125.934 119.300 0.144 0.000 2.566 46 C HA 0.223 4.683 4.460 -0.000 0.000 0.393 46 C C -0.657 174.390 174.990 0.096 0.000 1.309 46 C CA -0.859 58.223 59.018 0.108 0.000 1.801 46 C CB 0.152 27.936 27.740 0.072 0.000 2.493 46 C HN 0.768 nan 8.230 nan 0.000 0.575 47 P HA 0.022 nan 4.420 nan 0.000 0.271 47 P C 1.069 178.336 177.300 -0.054 0.000 1.535 47 P CA 0.464 63.554 63.100 -0.016 0.000 0.820 47 P CB -0.140 31.459 31.700 -0.169 0.000 1.606 48 T N 0.810 115.364 114.554 0.001 0.000 2.607 48 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 48 T C 1.621 176.317 174.700 -0.005 0.000 1.049 48 T CA 1.718 63.817 62.100 -0.002 0.000 1.162 48 T CB -0.393 68.493 68.868 0.030 0.000 0.863 48 T HN 0.386 nan 8.240 nan 0.000 0.424 49 E N 0.715 120.948 120.200 0.055 0.000 2.070 49 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 49 E C 2.294 178.829 176.600 -0.107 0.000 1.004 49 E CA 1.070 57.531 56.400 0.101 0.000 0.805 49 E CB -0.385 29.534 29.700 0.365 0.000 0.744 49 E HN 0.413 nan 8.360 nan 0.000 0.451 50 L N 0.167 121.308 121.223 -0.137 0.000 2.093 50 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 50 L C 2.575 179.321 176.870 -0.207 0.000 1.085 50 L CA 1.132 55.808 54.840 -0.273 0.000 0.755 50 L CB -0.509 41.372 42.059 -0.298 0.000 0.904 50 L HN 0.232 nan 8.230 nan 0.000 0.435 51 G N -0.804 107.891 108.800 -0.175 0.000 2.422 51 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 51 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 51 G C 1.068 175.917 174.900 -0.084 0.000 1.140 51 G CA 0.762 45.777 45.100 -0.142 0.000 0.775 51 G HN 0.277 nan 8.290 nan 0.000 0.545 52 D N 0.131 120.483 120.400 -0.079 0.000 2.087 52 D HA -0.117 4.523 4.640 -0.000 0.000 0.192 52 D C 2.750 179.034 176.300 -0.027 0.000 0.993 52 D CA 1.148 55.126 54.000 -0.036 0.000 0.828 52 D CB -0.243 40.533 40.800 -0.039 0.000 0.968 52 D HN 0.115 nan 8.370 nan 0.000 0.448 53 V N 0.866 120.685 119.914 -0.157 0.000 2.469 53 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 53 V C 2.378 178.487 176.094 0.024 0.000 1.064 53 V CA 1.560 63.746 62.300 -0.191 0.000 1.066 53 V CB -0.940 30.544 31.823 -0.565 0.000 0.667 53 V HN 0.249 nan 8.190 nan 0.000 0.461 54 A N 0.504 123.375 122.820 0.085 0.000 1.884 54 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 54 A C 2.027 179.698 177.584 0.146 0.000 1.197 54 A CA 2.393 54.515 52.037 0.143 0.000 0.637 54 A CB -0.791 18.194 19.000 -0.024 0.000 0.827 54 A HN 0.544 nan 8.150 nan 0.000 0.450 55 D N -0.796 119.660 120.400 0.094 0.000 2.123 55 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 55 D C 1.345 177.664 176.300 0.031 0.000 0.992 55 D CA 1.704 55.724 54.000 0.034 0.000 0.833 55 D CB -0.569 40.217 40.800 -0.024 0.000 0.954 55 D HN 0.719 nan 8.370 nan 0.000 0.455 56 H N -1.365 117.723 119.070 0.030 0.000 2.543 56 H HA 0.040 4.596 4.556 0.000 0.000 0.269 56 H C 1.150 176.511 175.328 0.055 0.000 1.005 56 H CA -0.064 55.995 56.048 0.019 0.000 1.146 56 H CB -0.171 29.584 29.762 -0.010 0.000 1.353 56 H HN 0.158 nan 8.280 nan 0.000 0.595 57 Y N 1.446 121.795 120.300 0.081 0.000 2.200 57 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 57 Y C 2.360 178.272 175.900 0.020 0.000 1.137 57 Y CA 1.718 59.850 58.100 0.054 0.000 1.163 57 Y CB 0.103 38.637 38.460 0.123 0.000 0.988 57 Y HN 0.273 nan 8.280 nan 0.000 0.518 58 E N 0.053 120.213 120.200 -0.067 0.000 2.110 58 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 58 E C 2.162 178.666 176.600 -0.160 0.000 0.988 58 E CA 1.398 57.700 56.400 -0.163 0.000 0.804 58 E CB -0.188 29.478 29.700 -0.056 0.000 0.745 58 E HN 0.715 nan 8.360 nan 0.000 0.458 59 E N 0.228 120.376 120.200 -0.086 0.000 2.072 59 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 59 E C 2.271 178.823 176.600 -0.079 0.000 0.985 59 E CA 0.757 57.121 56.400 -0.060 0.000 0.801 59 E CB -0.033 29.665 29.700 -0.003 0.000 0.750 59 E HN 0.284 nan 8.360 nan 0.000 0.452 60 L N 0.769 121.939 121.223 -0.088 0.000 2.093 60 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 60 L C 2.767 179.537 176.870 -0.166 0.000 1.085 60 L CA 0.940 55.718 54.840 -0.103 0.000 0.755 60 L CB -0.258 41.763 42.059 -0.064 0.000 0.904 60 L HN 0.194 nan 8.230 nan 0.000 0.435 61 Q N 0.199 119.818 119.800 -0.302 0.000 2.170 61 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 61 Q C 2.050 177.954 176.000 -0.161 0.000 0.976 61 Q CA 1.326 56.947 55.803 -0.304 0.000 0.858 61 Q CB -0.119 28.321 28.738 -0.497 0.000 0.907 61 Q HN 0.491 nan 8.270 nan 0.000 0.433 62 K N 0.164 120.483 120.400 -0.135 0.000 2.504 62 K HA 0.020 4.340 4.320 -0.000 0.000 0.195 62 K C 1.420 177.982 176.600 -0.063 0.000 1.036 62 K CA 0.308 56.545 56.287 -0.084 0.000 0.984 62 K CB 0.201 32.658 32.500 -0.072 0.000 0.788 62 K HN 0.126 nan 8.250 nan 0.000 0.488 63 L N -0.431 120.749 121.223 -0.073 0.000 2.769 63 L HA 0.188 4.528 4.340 -0.000 0.000 0.240 63 L C 0.869 177.722 176.870 -0.028 0.000 1.163 63 L CA -0.121 54.677 54.840 -0.071 0.000 0.962 63 L CB 0.550 42.541 42.059 -0.114 0.000 1.258 63 L HN 0.297 nan 8.230 nan 0.000 0.513 64 G N 0.419 109.217 108.800 -0.004 0.000 2.168 64 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 64 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 64 G C 0.244 175.220 174.900 0.127 0.000 0.997 64 G CA 0.369 45.507 45.100 0.063 0.000 0.708 64 G HN 0.164 nan 8.290 nan 0.000 0.520 65 V N 0.283 120.234 119.914 0.061 0.000 2.863 65 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 65 V C -0.016 176.098 176.094 0.034 0.000 1.061 65 V CA -0.449 61.914 62.300 0.104 0.000 1.024 65 V CB 1.800 33.629 31.823 0.010 0.000 1.049 65 V HN 0.290 nan 8.190 nan 0.000 0.471 66 D N 0.699 121.126 120.400 0.046 0.000 2.661 66 D HA 0.623 5.263 4.640 -0.000 0.000 0.228 66 D C -1.325 174.837 176.300 -0.230 0.000 1.183 66 D CA -0.164 53.783 54.000 -0.088 0.000 0.844 66 D CB 2.454 43.195 40.800 -0.099 0.000 1.555 66 D HN 0.226 nan 8.370 nan 0.000 0.453 67 V N 1.506 121.180 119.914 -0.399 0.000 2.588 67 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 67 V C -1.364 174.227 176.094 -0.838 0.000 1.042 67 V CA -0.691 61.279 62.300 -0.549 0.000 0.877 67 V CB 1.531 32.995 31.823 -0.597 0.000 0.996 67 V HN 0.433 nan 8.190 nan 0.000 0.425 68 Y N 2.043 122.139 120.300 -0.340 0.000 2.327 68 Y HA 0.538 5.088 4.550 -0.000 0.000 0.325 68 Y C 0.547 176.349 175.900 -0.164 0.000 0.999 68 Y CA -0.697 57.254 58.100 -0.249 0.000 1.195 68 Y CB 2.045 40.238 38.460 -0.445 0.000 1.132 68 Y HN 0.659 nan 8.280 nan 0.000 0.455 69 S N 1.777 117.550 115.700 0.122 0.000 2.610 69 S HA 0.863 5.333 4.470 -0.000 0.000 0.273 69 S C -0.651 174.045 174.600 0.160 0.000 1.274 69 S CA -0.579 57.775 58.200 0.256 0.000 1.023 69 S CB 1.631 65.084 63.200 0.423 0.000 0.962 69 S HN 0.361 nan 8.310 nan 0.000 0.523 70 V N 1.799 121.736 119.914 0.038 0.000 2.808 70 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 70 V C -0.271 175.624 176.094 -0.332 0.000 1.099 70 V CA -0.380 61.785 62.300 -0.224 0.000 0.920 70 V CB 1.734 33.094 31.823 -0.771 0.000 1.014 70 V HN 1.282 nan 8.190 nan 0.000 0.425 71 S N 0.983 116.555 115.700 -0.214 0.000 2.625 71 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 71 S C 0.365 174.949 174.600 -0.027 0.000 1.161 71 S CA 0.125 58.151 58.200 -0.290 0.000 0.820 71 S CB 1.895 64.677 63.200 -0.698 0.000 1.137 71 S HN 1.115 nan 8.310 nan 0.000 0.470 72 T N -1.322 113.215 114.554 -0.029 0.000 3.252 72 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 72 T C -0.021 174.668 174.700 -0.018 0.000 1.123 72 T CA -0.079 62.024 62.100 0.005 0.000 1.006 72 T CB -0.792 68.080 68.868 0.008 0.000 0.992 72 T HN 0.558 nan 8.240 nan 0.000 0.547 73 D N 2.871 123.245 120.400 -0.042 0.000 2.354 73 D HA 0.236 4.876 4.640 -0.000 0.000 0.247 73 D C 0.798 176.984 176.300 -0.191 0.000 1.138 73 D CA 0.072 54.004 54.000 -0.113 0.000 0.958 73 D CB 1.530 42.241 40.800 -0.148 0.000 1.144 73 D HN 0.459 nan 8.370 nan 0.000 0.458 74 T N -1.854 112.588 114.554 -0.187 0.000 2.788 74 T HA 0.042 4.392 4.350 -0.000 0.000 0.280 74 T C 1.579 176.067 174.700 -0.355 0.000 0.984 74 T CA -0.449 61.557 62.100 -0.156 0.000 0.972 74 T CB 0.660 69.501 68.868 -0.046 0.000 1.039 74 T HN 0.449 nan 8.240 nan 0.000 0.530 75 H N -0.065 118.782 119.070 -0.371 0.000 2.457 75 H HA -0.015 4.541 4.556 -0.000 0.000 0.294 75 H C 1.710 176.948 175.328 -0.150 0.000 1.064 75 H CA 1.057 56.948 56.048 -0.262 0.000 1.330 75 H CB -0.939 28.584 29.762 -0.398 0.000 1.395 75 H HN 0.658 nan 8.280 nan 0.000 0.541 76 F N 2.417 122.012 119.950 -0.592 0.000 2.134 76 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 76 F C 3.042 178.829 175.800 -0.021 0.000 1.097 76 F CA 1.866 59.731 58.000 -0.225 0.000 1.264 76 F CB -0.487 38.336 39.000 -0.295 0.000 1.001 76 F HN 0.321 nan 8.300 nan 0.000 0.479 77 T N -2.855 111.759 114.554 0.099 0.000 2.821 77 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 77 T C 1.733 176.602 174.700 0.282 0.000 1.046 77 T CA 1.583 63.781 62.100 0.162 0.000 1.139 77 T CB -0.667 68.231 68.868 0.050 0.000 0.871 77 T HN 0.241 nan 8.240 nan 0.000 0.454 78 H N 1.625 120.851 119.070 0.258 0.000 2.353 78 H HA 0.079 4.635 4.556 -0.000 0.000 0.300 78 H C 2.362 177.778 175.328 0.147 0.000 1.090 78 H CA 1.590 57.823 56.048 0.308 0.000 1.327 78 H CB -0.440 29.537 29.762 0.358 0.000 1.383 78 H HN 0.463 nan 8.280 nan 0.000 0.508 79 K N 0.769 121.219 120.400 0.084 0.000 2.103 79 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 79 K C 2.275 178.847 176.600 -0.046 0.000 1.048 79 K CA 1.202 57.254 56.287 -0.393 0.000 0.930 79 K CB -0.020 32.332 32.500 -0.245 0.000 0.716 79 K HN 0.213 nan 8.250 nan 0.000 0.444 80 A N 0.472 123.413 122.820 0.200 0.000 1.873 80 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 80 A C 1.864 179.729 177.584 0.468 0.000 1.186 80 A CA 1.261 53.497 52.037 0.333 0.000 0.616 80 A CB -1.028 18.219 19.000 0.412 0.000 0.823 80 A HN 0.662 nan 8.150 nan 0.000 0.442 81 W N 0.275 121.660 121.300 0.143 0.000 2.363 81 W HA -0.176 4.484 4.660 -0.000 0.000 0.296 81 W C 2.117 178.541 176.519 -0.158 0.000 1.212 81 W CA 1.570 58.709 57.345 -0.343 0.000 1.260 81 W CB -0.843 28.311 29.460 -0.510 0.000 1.131 81 W HN 0.665 nan 8.180 nan 0.000 0.530 82 H N -1.145 117.940 119.070 0.026 0.000 2.423 82 H HA -0.023 4.533 4.556 -0.000 0.000 0.297 82 H C 1.355 176.626 175.328 -0.095 0.000 1.075 82 H CA 1.990 57.968 56.048 -0.116 0.000 1.342 82 H CB -0.054 29.650 29.762 -0.096 0.000 1.395 82 H HN -0.153 nan 8.280 nan 0.000 0.530 83 S N -1.032 114.701 115.700 0.056 0.000 2.526 83 S HA 0.156 4.626 4.470 -0.000 0.000 0.247 83 S C 0.818 175.447 174.600 0.049 0.000 1.076 83 S CA 0.305 58.531 58.200 0.043 0.000 1.105 83 S CB 0.416 63.661 63.200 0.075 0.000 0.793 83 S HN 0.470 nan 8.310 nan 0.000 0.458 84 S N 0.417 116.125 115.700 0.014 0.000 3.102 84 S HA 0.197 4.667 4.470 -0.000 0.000 0.265 84 S C 0.421 175.015 174.600 -0.010 0.000 1.072 84 S CA -0.004 58.244 58.200 0.080 0.000 0.946 84 S CB 0.030 63.404 63.200 0.291 0.000 0.901 84 S HN 0.317 nan 8.310 nan 0.000 0.437 85 S N 1.367 116.969 115.700 -0.163 0.000 2.499 85 S HA 0.474 4.944 4.470 -0.000 0.000 0.279 85 S C 0.667 175.093 174.600 -0.291 0.000 1.219 85 S CA -0.210 57.844 58.200 -0.243 0.000 1.062 85 S CB 1.419 64.321 63.200 -0.497 0.000 0.978 85 S HN 0.396 nan 8.310 nan 0.000 0.489 86 E N 3.257 123.338 120.200 -0.199 0.000 2.110 86 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 86 E C 1.784 178.228 176.600 -0.260 0.000 0.988 86 E CA 1.860 58.139 56.400 -0.200 0.000 0.804 86 E CB -0.487 29.137 29.700 -0.127 0.000 0.745 86 E HN 0.821 nan 8.360 nan 0.000 0.458 87 T N 1.119 115.512 114.554 -0.268 0.000 2.684 87 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 87 T C 1.661 176.118 174.700 -0.405 0.000 1.036 87 T CA 1.397 63.324 62.100 -0.288 0.000 1.148 87 T CB -0.170 68.533 68.868 -0.275 0.000 0.863 87 T HN 0.125 nan 8.240 nan 0.000 0.436 88 I N 1.738 121.959 120.570 -0.583 0.000 2.454 88 I HA -0.062 4.108 4.170 -0.000 0.000 0.254 88 I C 2.854 178.555 176.117 -0.693 0.000 1.156 88 I CA 0.743 61.616 61.300 -0.712 0.000 1.433 88 I CB -1.710 35.637 38.000 -1.088 0.000 1.082 88 I HN 0.182 nan 8.210 nan 0.000 0.432 89 A N 1.092 123.499 122.820 -0.688 0.000 2.070 89 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 89 A C 2.220 179.529 177.584 -0.459 0.000 1.159 89 A CA 1.176 52.731 52.037 -0.802 0.000 0.656 89 A CB -0.496 18.234 19.000 -0.449 0.000 0.800 89 A HN 0.412 nan 8.150 nan 0.000 0.453 90 K N -0.402 119.801 120.400 -0.328 0.000 2.439 90 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 90 K C -0.051 176.422 176.600 -0.211 0.000 1.041 90 K CA 0.213 56.378 56.287 -0.203 0.000 0.970 90 K CB -0.155 32.241 32.500 -0.174 0.000 0.773 90 K HN 0.494 nan 8.250 nan 0.000 0.479 91 I N 2.154 122.553 120.570 -0.286 0.000 2.533 91 I HA -0.065 4.105 4.170 -0.000 0.000 0.284 91 I C 1.033 176.915 176.117 -0.393 0.000 1.109 91 I CA 0.554 61.550 61.300 -0.506 0.000 1.412 91 I CB 0.662 38.246 38.000 -0.693 0.000 1.396 91 I HN 0.064 nan 8.210 nan 0.000 0.543 92 K N 5.539 125.534 120.400 -0.675 0.000 2.402 92 K HA 0.127 4.447 4.320 -0.000 0.000 0.204 92 K C -0.447 175.706 176.600 -0.745 0.000 1.056 92 K CA -0.143 55.853 56.287 -0.485 0.000 1.069 92 K CB 0.556 32.984 32.500 -0.121 0.000 0.888 92 K HN 0.533 nan 8.250 nan 0.000 0.546 93 Y N -0.016 119.714 120.300 -0.950 0.000 2.392 93 Y HA 0.626 5.176 4.550 0.000 0.000 0.323 93 Y C 0.249 175.919 175.900 -0.383 0.000 1.291 93 Y CA -2.034 55.554 58.100 -0.852 0.000 1.345 93 Y CB 0.236 38.118 38.460 -0.964 0.000 1.320 93 Y HN -0.164 nan 8.280 nan 0.000 0.518 94 A N 2.714 125.515 122.820 -0.032 0.000 2.488 94 A HA 0.387 4.707 4.320 -0.000 0.000 0.249 94 A C -0.330 177.360 177.584 0.177 0.000 1.083 94 A CA -0.407 51.664 52.037 0.057 0.000 0.768 94 A CB -0.543 18.561 19.000 0.173 0.000 1.017 94 A HN 0.801 nan 8.150 nan 0.000 0.496 95 M N 4.136 123.845 119.600 0.181 0.000 2.103 95 M HA 0.304 4.784 4.480 -0.000 0.000 0.350 95 M C -0.681 175.788 176.300 0.283 0.000 1.100 95 M CA 0.168 55.573 55.300 0.175 0.000 1.042 95 M CB 0.508 33.184 32.600 0.128 0.000 1.368 95 M HN 0.535 nan 8.290 nan 0.000 0.404 96 I N 2.123 122.842 120.570 0.249 0.000 2.529 96 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 96 I C 0.975 177.323 176.117 0.385 0.000 1.082 96 I CA -0.106 61.360 61.300 0.276 0.000 1.406 96 I CB 0.976 39.081 38.000 0.175 0.000 1.405 96 I HN 0.653 nan 8.210 nan 0.000 0.548 97 G N 3.275 112.268 108.800 0.322 0.000 2.348 97 G HA2 0.354 4.314 3.960 -0.000 0.000 0.312 97 G HA3 0.354 4.314 3.960 -0.000 0.000 0.312 97 G C -0.756 174.222 174.900 0.130 0.000 1.126 97 G CA -0.111 45.120 45.100 0.219 0.000 0.865 97 G HN 0.685 nan 8.290 nan 0.000 0.474 98 D N 1.685 122.142 120.400 0.096 0.000 2.945 98 D HA 0.261 4.901 4.640 -0.000 0.000 0.340 98 D C -1.084 175.250 176.300 0.056 0.000 1.240 98 D CA -1.226 52.822 54.000 0.079 0.000 0.749 98 D CB 1.208 42.062 40.800 0.090 0.000 1.217 98 D HN 0.185 nan 8.370 nan 0.000 0.514 99 P HA -0.151 nan 4.420 nan 0.000 0.221 99 P C 1.181 178.500 177.300 0.032 0.000 1.145 99 P CA 1.142 64.261 63.100 0.031 0.000 0.795 99 P CB 0.060 31.782 31.700 0.036 0.000 0.775 100 T N -5.442 109.135 114.554 0.039 0.000 3.067 100 T HA 0.284 4.634 4.350 -0.000 0.000 0.257 100 T C 1.678 176.397 174.700 0.032 0.000 1.105 100 T CA 0.785 62.905 62.100 0.033 0.000 1.104 100 T CB -0.943 67.946 68.868 0.036 0.000 0.925 100 T HN 0.224 nan 8.240 nan 0.000 0.498 101 G N 0.884 109.710 108.800 0.043 0.000 2.184 101 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 101 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 101 G C 1.189 176.117 174.900 0.047 0.000 0.975 101 G CA 0.403 45.531 45.100 0.046 0.000 0.642 101 G HN 1.052 nan 8.290 nan 0.000 0.536 102 A N -0.332 122.517 122.820 0.049 0.000 1.877 102 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 102 A C 2.380 179.993 177.584 0.048 0.000 1.186 102 A CA 2.286 54.348 52.037 0.042 0.000 0.620 102 A CB -0.332 18.700 19.000 0.054 0.000 0.822 102 A HN 1.269 nan 8.150 nan 0.000 0.443 103 L N -0.167 121.101 121.223 0.075 0.000 2.017 103 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 103 L C 2.483 179.479 176.870 0.210 0.000 1.073 103 L CA 2.824 57.703 54.840 0.065 0.000 0.745 103 L CB -1.184 40.855 42.059 -0.032 0.000 0.894 103 L HN 0.389 nan 8.230 nan 0.000 0.432 104 T N -0.336 114.359 114.554 0.235 0.000 2.720 104 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 104 T C 1.981 176.664 174.700 -0.030 0.000 1.037 104 T CA 1.665 63.860 62.100 0.159 0.000 1.144 104 T CB -0.200 68.751 68.868 0.139 0.000 0.864 104 T HN 0.364 nan 8.240 nan 0.000 0.444 105 R N 0.807 121.301 120.500 -0.010 0.000 2.153 105 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 105 R C 2.272 178.516 176.300 -0.093 0.000 1.072 105 R CA 0.647 56.716 56.100 -0.050 0.000 0.990 105 R CB -0.192 30.089 30.300 -0.032 0.000 0.889 105 R HN 0.297 nan 8.270 nan 0.000 0.452 106 N N 0.573 119.208 118.700 -0.109 0.000 2.149 106 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 106 N C 0.814 176.068 175.510 -0.428 0.000 1.019 106 N CA 1.312 54.211 53.050 -0.253 0.000 0.857 106 N CB -0.170 38.131 38.487 -0.309 0.000 0.997 106 N HN 0.120 nan 8.380 nan 0.000 0.426 107 F N 0.740 120.464 119.950 -0.376 0.000 2.664 107 F HA 0.087 4.614 4.527 0.000 0.000 0.301 107 F C 0.508 176.096 175.800 -0.353 0.000 1.126 107 F CA -0.470 57.191 58.000 -0.566 0.000 1.373 107 F CB -0.418 37.972 39.000 -1.016 0.000 1.042 107 F HN -0.082 nan 8.300 nan 0.000 0.535 108 D N 1.605 121.937 120.400 -0.114 0.000 2.713 108 D HA -0.335 4.305 4.640 -0.000 0.000 0.231 108 D C 0.389 176.657 176.300 -0.053 0.000 1.173 108 D CA 0.743 54.705 54.000 -0.064 0.000 0.628 108 D CB -1.215 39.565 40.800 -0.034 0.000 1.033 108 D HN 0.490 nan 8.370 nan 0.000 0.419 109 N N -0.226 118.393 118.700 -0.135 0.000 2.480 109 N HA 0.124 4.864 4.740 -0.000 0.000 0.281 109 N C -0.437 174.984 175.510 -0.150 0.000 1.381 109 N CA -0.581 52.361 53.050 -0.179 0.000 0.903 109 N CB 0.092 38.319 38.487 -0.432 0.000 1.274 109 N HN 0.165 nan 8.380 nan 0.000 0.505 110 M N 1.363 120.913 119.600 -0.084 0.000 2.300 110 M HA 0.341 4.821 4.480 -0.000 0.000 0.348 110 M C -0.652 175.630 176.300 -0.030 0.000 1.151 110 M CA -0.259 55.013 55.300 -0.047 0.000 1.046 110 M CB 0.898 33.479 32.600 -0.032 0.000 1.647 110 M HN -0.080 nan 8.290 nan 0.000 0.451 111 R N 3.698 124.187 120.500 -0.019 0.000 2.408 111 R HA 0.168 4.508 4.340 -0.000 0.000 0.308 111 R C 0.495 176.789 176.300 -0.010 0.000 1.210 111 R CA -0.483 55.610 56.100 -0.012 0.000 1.115 111 R CB 0.274 30.570 30.300 -0.006 0.000 1.127 111 R HN 0.683 nan 8.270 nan 0.000 0.523 112 E N 2.001 122.194 120.200 -0.011 0.000 2.130 112 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 112 E C 1.039 177.635 176.600 -0.007 0.000 0.998 112 E CA 1.468 57.862 56.400 -0.009 0.000 0.806 112 E CB 0.109 29.803 29.700 -0.010 0.000 0.738 112 E HN 0.647 nan 8.360 nan 0.000 0.459 113 D N -0.082 120.314 120.400 -0.006 0.000 2.348 113 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 113 D C 0.891 177.189 176.300 -0.004 0.000 0.970 113 D CA 0.638 54.636 54.000 -0.005 0.000 0.889 113 D CB -0.100 40.698 40.800 -0.003 0.000 0.912 113 D HN 0.318 nan 8.370 nan 0.000 0.524 114 E N -0.702 119.495 120.200 -0.005 0.000 2.572 114 E HA 0.270 4.620 4.350 -0.000 0.000 0.220 114 E C 1.046 177.642 176.600 -0.007 0.000 0.945 114 E CA 0.199 56.596 56.400 -0.005 0.000 1.070 114 E CB 1.045 30.743 29.700 -0.003 0.000 1.090 114 E HN 0.250 nan 8.360 nan 0.000 0.506 115 G N 2.021 110.818 108.800 -0.006 0.000 2.187 115 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 115 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 115 G C 0.049 174.947 174.900 -0.003 0.000 1.000 115 G CA 0.647 45.744 45.100 -0.004 0.000 0.718 115 G HN 0.159 nan 8.290 nan 0.000 0.519 116 L N -0.604 120.618 121.223 -0.003 0.000 2.341 116 L HA 0.838 5.178 4.340 -0.000 0.000 0.267 116 L C 0.690 177.564 176.870 0.007 0.000 1.009 116 L CA -0.870 53.969 54.840 -0.001 0.000 0.819 116 L CB 2.001 44.059 42.059 -0.002 0.000 1.323 116 L HN 0.212 nan 8.230 nan 0.000 0.425 117 A N 0.780 123.613 122.820 0.022 0.000 2.340 117 A HA 0.348 4.668 4.320 -0.000 0.000 0.268 117 A C -0.427 177.175 177.584 0.029 0.000 1.100 117 A CA -0.483 51.574 52.037 0.035 0.000 0.803 117 A CB 0.200 19.296 19.000 0.160 0.000 1.043 117 A HN 0.709 nan 8.150 nan 0.000 0.488 118 D N 0.566 120.960 120.400 -0.010 0.000 2.358 118 D HA 0.154 4.794 4.640 -0.000 0.000 0.244 118 D C 0.069 176.377 176.300 0.014 0.000 1.163 118 D CA 0.176 54.172 54.000 -0.005 0.000 0.945 118 D CB 0.536 41.315 40.800 -0.035 0.000 1.152 118 D HN 0.426 nan 8.370 nan 0.000 0.451 119 R N 0.482 120.984 120.500 0.004 0.000 2.345 119 R HA 0.434 4.774 4.340 -0.000 0.000 0.331 119 R C -0.428 175.806 176.300 -0.110 0.000 1.067 119 R CA -0.042 56.038 56.100 -0.032 0.000 0.962 119 R CB 0.322 30.611 30.300 -0.018 0.000 0.987 119 R HN 0.282 nan 8.270 nan 0.000 0.451 120 A N 2.478 125.214 122.820 -0.141 0.000 2.488 120 A HA 0.410 4.730 4.320 -0.000 0.000 0.295 120 A C -0.693 176.774 177.584 -0.196 0.000 1.045 120 A CA -0.698 51.215 52.037 -0.206 0.000 0.703 120 A CB 1.921 20.809 19.000 -0.187 0.000 1.271 120 A HN 0.451 nan 8.150 nan 0.000 0.400 121 T N 2.056 116.429 114.554 -0.303 0.000 2.824 121 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 121 T C -1.059 173.512 174.700 -0.216 0.000 0.995 121 T CA 0.159 62.191 62.100 -0.113 0.000 1.009 121 T CB 0.234 69.094 68.868 -0.013 0.000 0.955 121 T HN 0.338 nan 8.240 nan 0.000 0.452 122 F N 1.498 121.541 119.950 0.155 0.000 2.507 122 F HA 0.534 5.061 4.527 -0.000 0.000 0.325 122 F C -0.179 175.786 175.800 0.274 0.000 1.116 122 F CA -1.098 57.020 58.000 0.196 0.000 0.930 122 F CB 1.620 40.731 39.000 0.185 0.000 1.146 122 F HN 0.179 nan 8.300 nan 0.000 0.447 123 V N 4.591 124.750 119.914 0.409 0.000 2.350 123 V HA 0.499 4.619 4.120 -0.000 0.000 0.276 123 V C -0.447 175.903 176.094 0.427 0.000 1.028 123 V CA -0.701 61.826 62.300 0.378 0.000 0.860 123 V CB 1.397 33.385 31.823 0.275 0.000 0.990 123 V HN 0.511 nan 8.190 nan 0.000 0.453 124 V N 4.808 125.001 119.914 0.467 0.000 2.448 124 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 124 V C -0.146 176.104 176.094 0.260 0.000 1.025 124 V CA -0.859 61.667 62.300 0.377 0.000 0.859 124 V CB 1.939 34.040 31.823 0.463 0.000 0.988 124 V HN 1.028 nan 8.190 nan 0.000 0.431 125 D N 5.589 125.994 120.400 0.008 0.000 2.414 125 D HA 0.272 4.912 4.640 -0.000 0.000 0.251 125 D C -2.028 173.732 176.300 -0.899 0.000 1.252 125 D CA -2.056 51.486 54.000 -0.763 0.000 0.999 125 D CB 0.467 40.953 40.800 -0.523 0.000 1.093 125 D HN 0.203 nan 8.370 nan 0.000 0.515 126 P HA -0.096 nan 4.420 nan 0.000 0.221 126 P C 0.525 177.601 177.300 -0.374 0.000 1.145 126 P CA 1.337 63.948 63.100 -0.814 0.000 0.795 126 P CB 0.116 31.343 31.700 -0.788 0.000 0.775 127 Q N -1.711 117.902 119.800 -0.312 0.000 2.320 127 Q HA 0.347 4.687 4.340 -0.000 0.000 0.201 127 Q C 1.278 177.214 176.000 -0.106 0.000 0.910 127 Q CA 0.591 56.299 55.803 -0.158 0.000 0.946 127 Q CB -0.631 28.038 28.738 -0.116 0.000 1.062 127 Q HN 0.145 nan 8.270 nan 0.000 0.503 128 G N 0.176 108.912 108.800 -0.108 0.000 2.143 128 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 128 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 128 G C -0.124 174.774 174.900 -0.002 0.000 0.991 128 G CA -0.224 44.863 45.100 -0.022 0.000 0.689 128 G HN 0.242 nan 8.290 nan 0.000 0.522 129 I N 1.209 121.771 120.570 -0.013 0.000 2.365 129 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 129 I C 1.193 177.369 176.117 0.098 0.000 1.004 129 I CA -1.580 59.736 61.300 0.027 0.000 1.311 129 I CB 1.076 39.087 38.000 0.017 0.000 1.401 129 I HN 0.027 nan 8.210 nan 0.000 0.491 130 I N 6.670 127.315 120.570 0.125 0.000 2.494 130 I HA -0.026 4.144 4.170 -0.000 0.000 0.289 130 I C 1.297 177.532 176.117 0.197 0.000 1.106 130 I CA 0.158 61.590 61.300 0.220 0.000 1.369 130 I CB 0.428 38.585 38.000 0.262 0.000 1.410 130 I HN 0.595 nan 8.210 nan 0.000 0.523 131 Q N 5.370 125.305 119.800 0.225 0.000 2.619 131 Q HA 0.263 4.603 4.340 -0.000 0.000 0.195 131 Q C 0.766 176.868 176.000 0.169 0.000 0.910 131 Q CA 0.226 56.143 55.803 0.190 0.000 0.862 131 Q CB 0.008 28.879 28.738 0.221 0.000 1.123 131 Q HN 0.714 nan 8.270 nan 0.000 0.636 132 A N 2.341 125.273 122.820 0.187 0.000 2.807 132 A HA 0.430 4.750 4.320 -0.000 0.000 0.307 132 A C -0.040 177.609 177.584 0.108 0.000 1.532 132 A CA -0.157 51.958 52.037 0.130 0.000 1.215 132 A CB -0.965 18.108 19.000 0.121 0.000 1.127 132 A HN 0.242 nan 8.150 nan 0.000 0.543 133 I N 1.377 121.980 120.570 0.055 0.000 2.365 133 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 133 I C 0.370 176.399 176.117 -0.146 0.000 1.004 133 I CA -0.095 61.154 61.300 -0.084 0.000 1.311 133 I CB 1.436 39.387 38.000 -0.083 0.000 1.401 133 I HN 0.672 nan 8.210 nan 0.000 0.491 134 E N 6.355 126.409 120.200 -0.243 0.000 2.260 134 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 134 E C -1.952 174.494 176.600 -0.257 0.000 0.887 134 E CA -0.549 55.742 56.400 -0.180 0.000 0.777 134 E CB 2.174 31.822 29.700 -0.086 0.000 1.205 134 E HN 0.373 nan 8.360 nan 0.000 0.414 135 V N 2.756 122.546 119.914 -0.207 0.000 2.709 135 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 135 V C -0.216 175.812 176.094 -0.109 0.000 1.062 135 V CA -0.630 61.555 62.300 -0.193 0.000 0.901 135 V CB 1.736 33.439 31.823 -0.201 0.000 1.003 135 V HN 0.855 nan 8.190 nan 0.000 0.425 136 T N 0.766 115.268 114.554 -0.087 0.000 2.900 136 T HA 0.864 5.214 4.350 -0.000 0.000 0.303 136 T C -0.230 174.452 174.700 -0.030 0.000 1.142 136 T CA -0.161 61.911 62.100 -0.046 0.000 1.007 136 T CB 1.957 70.808 68.868 -0.028 0.000 1.156 136 T HN 1.259 nan 8.240 nan 0.000 0.490 137 A N 1.231 124.043 122.820 -0.013 0.000 2.296 137 A HA 0.540 4.860 4.320 -0.000 0.000 0.264 137 A C 0.386 177.979 177.584 0.015 0.000 1.097 137 A CA -0.641 51.396 52.037 0.000 0.000 0.811 137 A CB -0.338 18.664 19.000 0.003 0.000 1.072 137 A HN 0.933 nan 8.150 nan 0.000 0.495 138 E N -0.686 119.530 120.200 0.027 0.000 2.442 138 E HA 0.305 4.655 4.350 -0.000 0.000 0.262 138 E C 1.141 177.766 176.600 0.041 0.000 1.004 138 E CA 1.156 57.582 56.400 0.044 0.000 0.928 138 E CB 0.155 29.886 29.700 0.051 0.000 0.937 138 E HN 1.257 nan 8.360 nan 0.000 0.446 139 G N 2.936 111.766 108.800 0.050 0.000 2.225 139 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 139 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 139 G C 0.255 175.177 174.900 0.037 0.000 0.988 139 G CA -0.096 45.031 45.100 0.045 0.000 0.625 139 G HN 0.500 nan 8.290 nan 0.000 0.527 140 I N 2.321 122.910 120.570 0.032 0.000 2.312 140 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 140 I C 1.184 177.321 176.117 0.034 0.000 1.008 140 I CA -0.289 61.026 61.300 0.025 0.000 1.226 140 I CB 1.345 39.354 38.000 0.014 0.000 1.371 140 I HN 0.162 nan 8.210 nan 0.000 0.468 141 G N 5.788 114.612 108.800 0.039 0.000 2.507 141 G HA2 0.476 4.436 3.960 -0.000 0.000 0.271 141 G HA3 0.476 4.436 3.960 -0.000 0.000 0.271 141 G C -0.319 174.613 174.900 0.054 0.000 1.189 141 G CA -0.641 44.492 45.100 0.054 0.000 0.859 141 G HN 0.562 nan 8.290 nan 0.000 0.542 142 R N 0.701 121.253 120.500 0.086 0.000 2.255 142 R HA 0.176 4.516 4.340 -0.000 0.000 0.326 142 R C -1.037 175.303 176.300 0.066 0.000 0.986 142 R CA -0.652 55.502 56.100 0.090 0.000 0.847 142 R CB 1.475 31.882 30.300 0.178 0.000 1.111 142 R HN 0.410 nan 8.270 nan 0.000 0.452 143 D N 2.783 123.201 120.400 0.031 0.000 2.402 143 D HA 0.073 4.713 4.640 -0.000 0.000 0.235 143 D C 0.934 177.212 176.300 -0.037 0.000 1.226 143 D CA 0.062 54.066 54.000 0.006 0.000 0.918 143 D CB 1.269 42.071 40.800 0.003 0.000 1.043 143 D HN 0.661 nan 8.370 nan 0.000 0.506 144 A N 2.809 125.587 122.820 -0.069 0.000 2.255 144 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 144 A C 2.074 179.434 177.584 -0.372 0.000 1.175 144 A CA 1.944 53.845 52.037 -0.227 0.000 0.682 144 A CB -0.198 18.662 19.000 -0.234 0.000 0.784 144 A HN 0.529 nan 8.150 nan 0.000 0.482 145 S N -1.103 114.503 115.700 -0.158 0.000 2.441 145 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 145 S C 1.568 176.126 174.600 -0.070 0.000 1.043 145 S CA 1.001 59.145 58.200 -0.093 0.000 0.948 145 S CB -0.298 62.908 63.200 0.009 0.000 0.810 145 S HN 0.478 nan 8.310 nan 0.000 0.504 146 D N 0.992 121.362 120.400 -0.050 0.000 2.183 146 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 146 D C 1.842 178.121 176.300 -0.036 0.000 0.969 146 D CA 0.777 54.758 54.000 -0.031 0.000 0.842 146 D CB -0.278 40.514 40.800 -0.014 0.000 0.957 146 D HN 0.343 nan 8.370 nan 0.000 0.484 147 L N 0.077 121.268 121.223 -0.053 0.000 1.994 147 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 147 L C 2.113 178.946 176.870 -0.061 0.000 1.071 147 L CA 1.493 56.309 54.840 -0.041 0.000 0.745 147 L CB -0.961 41.071 42.059 -0.044 0.000 0.892 147 L HN 0.164 nan 8.230 nan 0.000 0.431 148 L N 0.087 121.240 121.223 -0.117 0.000 2.043 148 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 148 L C 2.929 179.761 176.870 -0.064 0.000 1.075 148 L CA 2.257 57.035 54.840 -0.103 0.000 0.752 148 L CB -0.560 41.425 42.059 -0.124 0.000 0.891 148 L HN 0.479 nan 8.230 nan 0.000 0.432 149 R N -0.645 119.824 120.500 -0.050 0.000 2.081 149 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 149 R C 2.146 178.427 176.300 -0.032 0.000 1.131 149 R CA 1.758 57.836 56.100 -0.036 0.000 0.960 149 R CB -0.729 29.554 30.300 -0.028 0.000 0.856 149 R HN 0.275 nan 8.270 nan 0.000 0.436 150 K N 0.607 120.995 120.400 -0.021 0.000 2.097 150 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 150 K C 2.150 178.744 176.600 -0.011 0.000 1.050 150 K CA 1.446 57.734 56.287 0.000 0.000 0.938 150 K CB -0.124 32.389 32.500 0.021 0.000 0.718 150 K HN 0.218 nan 8.250 nan 0.000 0.442 151 I N 1.375 121.920 120.570 -0.042 0.000 2.202 151 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 151 I C 2.053 178.050 176.117 -0.200 0.000 1.091 151 I CA 1.386 62.618 61.300 -0.113 0.000 1.368 151 I CB -0.184 37.745 38.000 -0.119 0.000 1.058 151 I HN 0.109 nan 8.210 nan 0.000 0.410 152 K N 0.990 121.310 120.400 -0.133 0.000 2.097 152 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 152 K C 2.269 178.844 176.600 -0.042 0.000 1.049 152 K CA 1.436 57.658 56.287 -0.108 0.000 0.933 152 K CB -0.277 32.187 32.500 -0.060 0.000 0.717 152 K HN 0.302 nan 8.250 nan 0.000 0.442 153 A N 1.811 124.618 122.820 -0.023 0.000 1.902 153 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 153 A C 2.432 180.058 177.584 0.070 0.000 1.181 153 A CA 1.838 53.893 52.037 0.030 0.000 0.623 153 A CB -0.688 18.321 19.000 0.015 0.000 0.818 153 A HN 0.326 nan 8.150 nan 0.000 0.443 154 A N -0.661 122.170 122.820 0.018 0.000 1.933 154 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 154 A C 2.135 179.729 177.584 0.016 0.000 1.175 154 A CA 1.635 53.717 52.037 0.074 0.000 0.628 154 A CB -0.540 18.538 19.000 0.129 0.000 0.814 154 A HN 0.675 nan 8.150 nan 0.000 0.444 155 Q N -2.095 117.553 119.800 -0.253 0.000 2.079 155 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 155 Q C 2.037 178.008 176.000 -0.049 0.000 0.974 155 Q CA 1.623 57.261 55.803 -0.274 0.000 0.840 155 Q CB -0.367 28.097 28.738 -0.458 0.000 0.898 155 Q HN 0.822 nan 8.270 nan 0.000 0.430 156 Y N 1.237 121.487 120.300 -0.083 0.000 2.165 156 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 156 Y C 2.124 178.020 175.900 -0.006 0.000 1.155 156 Y CA 1.389 59.480 58.100 -0.014 0.000 1.164 156 Y CB -0.034 38.459 38.460 0.055 0.000 0.978 156 Y HN -0.149 nan 8.280 nan 0.000 0.513 157 V N 0.011 120.047 119.914 0.203 0.000 2.515 157 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 157 V C 2.574 178.697 176.094 0.048 0.000 1.058 157 V CA 1.504 63.895 62.300 0.152 0.000 1.064 157 V CB -1.498 30.431 31.823 0.176 0.000 0.675 157 V HN 0.548 nan 8.190 nan 0.000 0.461 158 A N 0.216 123.079 122.820 0.073 0.000 1.898 158 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 158 A C 2.377 179.920 177.584 -0.069 0.000 1.181 158 A CA 1.998 54.086 52.037 0.085 0.000 0.620 158 A CB -0.639 18.528 19.000 0.279 0.000 0.819 158 A HN 0.555 nan 8.150 nan 0.000 0.442 159 A N -1.690 120.970 122.820 -0.266 0.000 1.970 159 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 159 A C 0.938 178.056 177.584 -0.777 0.000 1.170 159 A CA 0.806 52.501 52.037 -0.570 0.000 0.645 159 A CB -0.252 18.241 19.000 -0.845 0.000 0.816 159 A HN 0.555 nan 8.150 nan 0.000 0.447 160 H N -0.315 118.610 119.070 -0.241 0.000 2.348 160 H HA 0.344 4.900 4.556 -0.000 0.000 0.232 160 H C -2.819 172.469 175.328 -0.066 0.000 1.419 160 H CA -2.570 53.346 56.048 -0.219 0.000 1.416 160 H CB -0.550 28.926 29.762 -0.476 0.000 1.510 160 H HN 0.256 nan 8.280 nan 0.000 0.507 161 P HA 0.209 nan 4.420 nan 0.000 0.269 161 P C 0.861 178.210 177.300 0.081 0.000 1.217 161 P CA 0.672 63.809 63.100 0.063 0.000 0.783 161 P CB 0.811 32.535 31.700 0.040 0.000 0.898 162 G N 0.000 108.848 108.800 0.080 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 45.144 45.100 0.073 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925