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_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 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 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.230 63.200 0.050 0.000 0.593 2 L N 1.390 122.665 121.223 0.087 0.000 2.664 2 L HA 0.460 4.801 4.340 0.001 0.000 0.233 2 L C 0.576 177.519 176.870 0.121 0.000 1.113 2 L CA -0.062 54.831 54.840 0.088 0.000 0.896 2 L CB 0.219 42.359 42.059 0.136 0.000 1.163 2 L HN 0.592 nan 8.230 nan 0.000 0.497 3 I N 1.396 122.041 120.570 0.126 0.000 2.710 3 I HA -0.093 4.078 4.170 0.001 0.000 0.286 3 I C 1.373 177.546 176.117 0.092 0.000 1.181 3 I CA 0.663 62.039 61.300 0.127 0.000 1.430 3 I CB -0.107 37.953 38.000 0.101 0.000 1.367 3 I HN 0.309 nan 8.210 nan 0.000 0.577 4 N N 3.215 121.975 118.700 0.100 0.000 2.741 4 N HA -0.201 4.540 4.740 0.001 0.000 0.250 4 N C -0.580 174.958 175.510 0.046 0.000 1.115 4 N CA 0.882 53.976 53.050 0.073 0.000 0.724 4 N CB -0.705 37.819 38.487 0.062 0.000 1.090 4 N HN 0.899 nan 8.380 nan 0.000 0.558 5 T N -2.402 112.177 114.554 0.041 0.000 2.930 5 T HA 0.479 4.830 4.350 0.001 0.000 0.290 5 T C -0.207 174.486 174.700 -0.013 0.000 1.052 5 T CA -0.893 61.208 62.100 0.001 0.000 1.017 5 T CB 2.609 71.464 68.868 -0.023 0.000 1.137 5 T HN 0.268 nan 8.240 nan 0.000 0.511 6 K N 1.802 122.176 120.400 -0.043 0.000 2.234 6 K HA 0.435 4.755 4.320 0.001 0.000 0.282 6 K C 0.636 177.166 176.600 -0.116 0.000 1.039 6 K CA -1.000 55.255 56.287 -0.053 0.000 0.928 6 K CB 0.366 32.839 32.500 -0.045 0.000 1.039 6 K HN 0.717 nan 8.250 nan 0.000 0.470 7 I N 0.729 121.232 120.570 -0.112 0.000 2.892 7 I HA 0.068 4.238 4.170 0.001 0.000 0.287 7 I C -0.342 175.667 176.117 -0.181 0.000 1.205 7 I CA -0.198 60.954 61.300 -0.245 0.000 1.409 7 I CB 0.510 38.432 38.000 -0.130 0.000 1.367 7 I HN 0.455 nan 8.210 nan 0.000 0.597 8 K N 4.184 124.429 120.400 -0.259 0.000 2.090 8 K HA 0.491 4.812 4.320 0.001 0.000 0.249 8 K C -2.386 174.217 176.600 0.005 0.000 0.995 8 K CA -1.541 54.665 56.287 -0.135 0.000 0.914 8 K CB 0.323 32.716 32.500 -0.178 0.000 1.057 8 K HN 0.433 nan 8.250 nan 0.000 0.462 9 P HA 0.047 nan 4.420 nan 0.000 0.269 9 P C -1.140 176.226 177.300 0.110 0.000 1.209 9 P CA 0.075 63.171 63.100 -0.006 0.000 0.776 9 P CB 0.260 31.931 31.700 -0.047 0.000 0.876 10 F N -0.852 119.066 119.950 -0.055 0.000 2.693 10 F HA 0.711 5.239 4.527 0.001 0.000 0.309 10 F C -1.479 174.304 175.800 -0.029 0.000 1.129 10 F CA -1.188 56.788 58.000 -0.041 0.000 0.948 10 F CB 1.875 40.854 39.000 -0.034 0.000 1.315 10 F HN 0.125 nan 8.300 nan 0.000 0.447 11 K N 2.577 123.068 120.400 0.151 0.000 2.615 11 K HA 0.577 4.897 4.320 0.001 0.000 0.249 11 K C -2.180 174.504 176.600 0.139 0.000 0.977 11 K CA -0.479 55.825 56.287 0.029 0.000 0.833 11 K CB 1.402 33.876 32.500 -0.044 0.000 1.208 11 K HN 0.946 nan 8.250 nan 0.000 0.443 12 N N 1.638 120.442 118.700 0.173 0.000 2.455 12 N HA 0.300 5.041 4.740 0.001 0.000 0.278 12 N C -1.621 173.897 175.510 0.013 0.000 1.291 12 N CA -0.758 52.357 53.050 0.109 0.000 0.780 12 N CB 1.999 40.588 38.487 0.170 0.000 1.520 12 N HN 0.405 nan 8.380 nan 0.000 0.486 13 Q N 0.381 120.116 119.800 -0.108 0.000 2.222 13 Q HA 0.838 5.179 4.340 0.001 0.000 0.252 13 Q C -1.032 174.889 176.000 -0.132 0.000 0.926 13 Q CA -0.820 54.810 55.803 -0.288 0.000 0.899 13 Q CB 1.766 30.011 28.738 -0.822 0.000 1.250 13 Q HN 0.650 nan 8.270 nan 0.000 0.441 14 A N 1.371 124.176 122.820 -0.024 0.000 2.594 14 A HA 0.697 5.017 4.320 0.001 0.000 0.291 14 A C -2.017 175.805 177.584 0.396 0.000 1.105 14 A CA -0.583 51.583 52.037 0.215 0.000 0.694 14 A CB 1.138 20.265 19.000 0.212 0.000 1.291 14 A HN 0.632 nan 8.150 nan 0.000 0.410 15 F N 0.971 121.129 119.950 0.346 0.000 2.436 15 F HA 0.707 5.234 4.527 0.001 0.000 0.340 15 F C -0.036 175.833 175.800 0.116 0.000 1.113 15 F CA -0.343 57.876 58.000 0.365 0.000 1.022 15 F CB 1.291 40.533 39.000 0.405 0.000 1.128 15 F HN 0.493 nan 8.300 nan 0.000 0.466 16 K N 5.593 125.536 120.400 -0.761 0.000 2.637 16 K HA 0.225 4.545 4.320 0.001 0.000 0.248 16 K C -0.868 175.243 176.600 -0.815 0.000 0.971 16 K CA -0.565 55.342 56.287 -0.634 0.000 0.858 16 K CB 0.623 32.983 32.500 -0.234 0.000 1.170 16 K HN 0.802 nan 8.250 nan 0.000 0.443 17 N N 2.989 121.179 118.700 -0.849 0.000 2.652 17 N HA -0.229 4.512 4.740 0.001 0.000 0.281 17 N C 0.585 175.817 175.510 -0.464 0.000 1.084 17 N CA 1.738 54.475 53.050 -0.521 0.000 0.775 17 N CB -0.771 37.565 38.487 -0.252 0.000 0.923 17 N HN 1.142 nan 8.380 nan 0.000 0.558 18 G N -0.388 108.102 108.800 -0.516 0.000 2.234 18 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 18 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 18 G C -0.046 174.740 174.900 -0.191 0.000 0.987 18 G CA 1.162 46.200 45.100 -0.105 0.000 0.625 18 G HN 0.866 nan 8.290 nan 0.000 0.532 19 E N -0.754 119.180 120.200 -0.444 0.000 2.392 19 E HA 0.752 5.103 4.350 0.001 0.000 0.269 19 E C -1.229 175.269 176.600 -0.170 0.000 0.924 19 E CA -1.419 54.814 56.400 -0.279 0.000 0.784 19 E CB 1.238 30.856 29.700 -0.135 0.000 1.292 19 E HN 0.021 nan 8.360 nan 0.000 0.447 20 F N 1.278 121.274 119.950 0.078 0.000 2.420 20 F HA 0.524 5.051 4.527 0.001 0.000 0.342 20 F C 0.311 176.119 175.800 0.012 0.000 1.113 20 F CA -1.055 57.001 58.000 0.093 0.000 1.059 20 F CB 1.016 40.112 39.000 0.159 0.000 1.128 20 F HN 0.470 nan 8.300 nan 0.000 0.475 21 I N -1.253 119.434 120.570 0.194 0.000 3.264 21 I HA 0.693 4.864 4.170 0.001 0.000 0.315 21 I C -1.237 174.901 176.117 0.034 0.000 1.154 21 I CA -1.224 60.128 61.300 0.087 0.000 0.962 21 I CB 2.432 40.472 38.000 0.068 0.000 1.265 21 I HN 0.443 nan 8.210 nan 0.000 0.463 22 E N 1.285 121.496 120.200 0.019 0.000 2.207 22 E HA 0.721 5.072 4.350 0.001 0.000 0.270 22 E C -1.742 174.871 176.600 0.022 0.000 0.927 22 E CA -0.758 55.639 56.400 -0.004 0.000 0.799 22 E CB 2.258 31.942 29.700 -0.026 0.000 1.172 22 E HN 0.531 nan 8.360 nan 0.000 0.404 23 V N 2.777 122.712 119.914 0.034 0.000 2.789 23 V HA 0.591 4.711 4.120 0.001 0.000 0.311 23 V C -0.087 175.926 176.094 -0.136 0.000 1.073 23 V CA -0.472 61.846 62.300 0.030 0.000 0.921 23 V CB 1.774 33.681 31.823 0.139 0.000 1.009 23 V HN 0.957 nan 8.190 nan 0.000 0.426 24 T N -0.944 113.360 114.554 -0.416 0.000 2.778 24 T HA 0.378 4.729 4.350 0.001 0.000 0.293 24 T C 0.734 174.741 174.700 -1.154 0.000 1.144 24 T CA -0.011 61.519 62.100 -0.951 0.000 1.010 24 T CB 1.934 70.518 68.868 -0.473 0.000 1.325 24 T HN 0.701 nan 8.240 nan 0.000 0.515 25 E N 0.820 120.328 120.200 -1.152 0.000 2.265 25 E HA -0.145 4.205 4.350 0.001 0.000 0.196 25 E C 1.336 177.827 176.600 -0.182 0.000 0.996 25 E CA 1.144 57.271 56.400 -0.455 0.000 0.832 25 E CB -0.312 29.266 29.700 -0.202 0.000 0.756 25 E HN 0.751 nan 8.360 nan 0.000 0.491 26 K N 0.442 120.714 120.400 -0.213 0.000 2.365 26 K HA -0.044 4.277 4.320 0.001 0.000 0.199 26 K C 1.314 177.883 176.600 -0.052 0.000 1.045 26 K CA 1.089 57.314 56.287 -0.104 0.000 0.962 26 K CB 0.203 32.640 32.500 -0.104 0.000 0.759 26 K HN 0.125 nan 8.250 nan 0.000 0.469 27 D N -0.463 119.904 120.400 -0.054 0.000 2.333 27 D HA -0.069 4.572 4.640 0.001 0.000 0.208 27 D C 1.724 178.094 176.300 0.116 0.000 0.984 27 D CA 1.160 55.180 54.000 0.034 0.000 0.873 27 D CB 0.353 41.182 40.800 0.049 0.000 0.935 27 D HN 0.307 nan 8.370 nan 0.000 0.521 28 T N -1.895 112.735 114.554 0.125 0.000 3.057 28 T HA 0.041 4.391 4.350 0.001 0.000 0.254 28 T C 0.799 175.566 174.700 0.112 0.000 1.094 28 T CA -0.138 62.082 62.100 0.201 0.000 1.088 28 T CB 0.031 69.091 68.868 0.319 0.000 0.934 28 T HN -0.090 nan 8.240 nan 0.000 0.497 29 E N 1.218 121.453 120.200 0.058 0.000 2.415 29 E HA 0.388 4.739 4.350 0.001 0.000 0.260 29 E C 1.166 177.774 176.600 0.012 0.000 1.016 29 E CA 0.742 57.153 56.400 0.018 0.000 0.924 29 E CB -0.002 29.698 29.700 -0.001 0.000 0.961 29 E HN 0.586 nan 8.360 nan 0.000 0.459 30 G N 3.480 112.270 108.800 -0.016 0.000 2.175 30 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 30 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 30 G C 0.236 175.134 174.900 -0.003 0.000 0.982 30 G CA -0.177 44.914 45.100 -0.015 0.000 0.641 30 G HN 0.462 nan 8.290 nan 0.000 0.527 31 R N -1.659 118.842 120.500 0.002 0.000 2.888 31 R HA 0.572 4.913 4.340 0.001 0.000 0.264 31 R C -1.041 175.266 176.300 0.011 0.000 1.045 31 R CA -0.911 55.224 56.100 0.057 0.000 0.962 31 R CB 1.017 31.387 30.300 0.116 0.000 1.210 31 R HN 0.086 nan 8.270 nan 0.000 0.479 32 W N 0.419 121.764 121.300 0.076 0.000 2.365 32 W HA 0.343 5.004 4.660 0.001 0.000 0.316 32 W C -0.121 176.449 176.519 0.086 0.000 1.164 32 W CA 0.230 57.628 57.345 0.088 0.000 1.204 32 W CB 1.621 31.116 29.460 0.060 0.000 1.213 32 W HN 0.281 nan 8.180 nan 0.000 0.539 33 S N 1.460 117.362 115.700 0.338 0.000 2.536 33 S HA 0.655 5.125 4.470 0.001 0.000 0.287 33 S C -1.201 173.518 174.600 0.197 0.000 1.101 33 S CA -0.853 57.480 58.200 0.221 0.000 0.950 33 S CB 1.790 65.168 63.200 0.298 0.000 1.056 33 S HN 0.139 nan 8.310 nan 0.000 0.481 34 V N 3.068 122.979 119.914 -0.004 0.000 2.409 34 V HA 0.475 4.595 4.120 0.001 0.000 0.291 34 V C -1.393 174.640 176.094 -0.102 0.000 1.020 34 V CA -0.495 61.832 62.300 0.045 0.000 0.848 34 V CB 0.784 32.606 31.823 -0.002 0.000 0.990 34 V HN 0.831 nan 8.190 nan 0.000 0.430 35 F N 5.231 125.268 119.950 0.146 0.000 2.334 35 F HA 0.463 4.990 4.527 0.001 0.000 0.367 35 F C -0.201 175.606 175.800 0.011 0.000 1.115 35 F CA -0.448 57.522 58.000 -0.049 0.000 1.116 35 F CB 1.065 39.854 39.000 -0.352 0.000 1.230 35 F HN 0.421 nan 8.300 nan 0.000 0.484 36 F N 5.252 125.152 119.950 -0.083 0.000 2.334 36 F HA 0.488 5.016 4.527 0.001 0.000 0.367 36 F C -1.019 174.800 175.800 0.032 0.000 1.115 36 F CA -1.037 56.968 58.000 0.008 0.000 1.116 36 F CB 0.087 39.049 39.000 -0.065 0.000 1.230 36 F HN 0.164 nan 8.300 nan 0.000 0.484 37 F N 5.933 125.790 119.950 -0.155 0.000 2.399 37 F HA 0.467 4.995 4.527 0.001 0.000 0.334 37 F C -0.561 175.193 175.800 -0.077 0.000 1.097 37 F CA -0.648 57.303 58.000 -0.082 0.000 1.076 37 F CB 1.026 39.979 39.000 -0.078 0.000 1.162 37 F HN 0.409 nan 8.300 nan 0.000 0.495 38 Y N 0.964 121.364 120.300 0.167 0.000 2.562 38 Y HA 0.533 5.084 4.550 0.001 0.000 0.345 38 Y C -2.708 173.274 175.900 0.136 0.000 1.045 38 Y CA -2.901 55.270 58.100 0.119 0.000 1.028 38 Y CB 0.873 39.444 38.460 0.185 0.000 1.297 38 Y HN 0.220 nan 8.280 nan 0.000 0.463 39 P HA 0.003 nan 4.420 nan 0.000 0.215 39 P C -0.356 176.948 177.300 0.007 0.000 1.157 39 P CA 2.609 65.735 63.100 0.043 0.000 0.868 39 P CB 0.221 31.968 31.700 0.078 0.000 0.788 40 A N -1.954 120.946 122.820 0.133 0.000 2.594 40 A HA 0.426 4.747 4.320 0.001 0.000 0.296 40 A C -1.485 176.098 177.584 -0.001 0.000 1.056 40 A CA -0.661 51.403 52.037 0.046 0.000 0.693 40 A CB 0.375 19.358 19.000 -0.028 0.000 1.278 40 A HN -0.180 nan 8.150 nan 0.000 0.408 41 D N -0.238 120.016 120.400 -0.245 0.000 2.377 41 D HA 0.556 5.196 4.640 0.001 0.000 0.245 41 D C 0.523 176.316 176.300 -0.846 0.000 1.196 41 D CA 0.280 53.598 54.000 -1.137 0.000 0.962 41 D CB -0.117 40.174 40.800 -0.849 0.000 1.127 41 D HN 0.543 nan 8.370 nan 0.000 0.471 42 F N -2.044 117.132 119.950 -1.290 0.000 3.106 42 F HA -0.307 4.221 4.527 0.001 0.000 0.281 42 F C 1.338 176.908 175.800 -0.383 0.000 0.869 42 F CA 0.742 58.439 58.000 -0.505 0.000 1.014 42 F CB -2.167 36.614 39.000 -0.365 0.000 1.131 42 F HN 0.288 nan 8.300 nan 0.000 0.546 43 T N -3.368 111.059 114.554 -0.211 0.000 2.793 43 T HA 0.387 4.738 4.350 0.001 0.000 0.299 43 T C 0.721 175.245 174.700 -0.293 0.000 1.038 43 T CA -0.197 61.685 62.100 -0.363 0.000 0.948 43 T CB 0.524 69.301 68.868 -0.152 0.000 1.231 43 T HN -0.033 nan 8.240 nan 0.000 0.538 44 F N -0.493 119.535 119.950 0.129 0.000 2.721 44 F HA 0.360 4.888 4.527 0.001 0.000 0.301 44 F C 0.904 176.775 175.800 0.118 0.000 1.096 44 F CA -1.055 57.020 58.000 0.123 0.000 1.308 44 F CB -0.549 38.506 39.000 0.092 0.000 1.086 44 F HN 0.170 nan 8.300 nan 0.000 0.587 45 V N 0.207 120.263 119.914 0.237 0.000 2.963 45 V HA -0.094 4.026 4.120 0.001 0.000 0.306 45 V C 0.598 176.802 176.094 0.184 0.000 1.077 45 V CA -1.124 61.288 62.300 0.187 0.000 1.124 45 V CB 0.552 32.468 31.823 0.156 0.000 0.987 45 V HN 0.139 nan 8.190 nan 0.000 0.487 46 C N 6.016 125.400 119.300 0.140 0.000 2.629 46 C HA 0.210 4.670 4.460 0.001 0.000 0.410 46 C C -0.690 174.355 174.990 0.092 0.000 1.339 46 C CA -0.659 58.422 59.018 0.106 0.000 1.810 46 C CB -0.090 27.694 27.740 0.073 0.000 2.549 46 C HN 0.773 nan 8.230 nan 0.000 0.589 47 P HA 0.055 nan 4.420 nan 0.000 0.254 47 P C 0.861 178.132 177.300 -0.050 0.000 1.631 47 P CA 0.412 63.502 63.100 -0.016 0.000 0.861 47 P CB -0.145 31.449 31.700 -0.177 0.000 1.663 48 T N -0.115 114.441 114.554 0.004 0.000 2.777 48 T HA -0.130 4.221 4.350 0.001 0.000 0.266 48 T C 1.634 176.334 174.700 0.001 0.000 1.040 48 T CA 1.290 63.389 62.100 -0.001 0.000 1.141 48 T CB -0.178 68.704 68.868 0.024 0.000 0.868 48 T HN 0.367 nan 8.240 nan 0.000 0.444 49 E N 0.873 121.105 120.200 0.054 0.000 2.085 49 E HA -0.096 4.254 4.350 0.001 0.000 0.194 49 E C 2.091 178.639 176.600 -0.087 0.000 0.994 49 E CA 0.992 57.449 56.400 0.095 0.000 0.801 49 E CB -0.298 29.602 29.700 0.333 0.000 0.743 49 E HN 0.445 nan 8.360 nan 0.000 0.453 50 L N -0.104 121.063 121.223 -0.094 0.000 2.395 50 L HA 0.011 4.352 4.340 0.001 0.000 0.218 50 L C 2.405 179.187 176.870 -0.147 0.000 1.130 50 L CA 0.593 55.320 54.840 -0.188 0.000 0.826 50 L CB -0.281 41.673 42.059 -0.174 0.000 0.941 50 L HN 0.184 nan 8.230 nan 0.000 0.451 51 G N -0.700 108.021 108.800 -0.132 0.000 2.395 51 G HA2 -0.199 3.761 3.960 0.001 0.000 0.214 51 G HA3 -0.199 3.761 3.960 0.001 0.000 0.214 51 G C 1.185 176.058 174.900 -0.046 0.000 1.177 51 G CA 0.333 45.367 45.100 -0.110 0.000 0.794 51 G HN 0.217 nan 8.290 nan 0.000 0.532 52 D N 0.343 120.724 120.400 -0.033 0.000 2.127 52 D HA -0.153 4.487 4.640 0.001 0.000 0.190 52 D C 2.750 179.092 176.300 0.070 0.000 1.000 52 D CA 1.734 55.749 54.000 0.025 0.000 0.839 52 D CB -0.089 40.684 40.800 -0.044 0.000 0.955 52 D HN 0.142 nan 8.370 nan 0.000 0.446 53 V N 1.563 121.426 119.914 -0.085 0.000 2.392 53 V HA -0.266 3.855 4.120 0.001 0.000 0.249 53 V C 2.528 178.732 176.094 0.182 0.000 1.059 53 V CA 1.812 64.073 62.300 -0.065 0.000 1.051 53 V CB -0.753 30.855 31.823 -0.359 0.000 0.658 53 V HN 0.216 nan 8.190 nan 0.000 0.455 54 A N -0.052 122.855 122.820 0.144 0.000 1.877 54 A HA -0.247 4.073 4.320 0.001 0.000 0.216 54 A C 2.018 179.669 177.584 0.112 0.000 1.186 54 A CA 1.894 53.971 52.037 0.067 0.000 0.620 54 A CB -0.667 18.247 19.000 -0.142 0.000 0.822 54 A HN 0.520 nan 8.150 nan 0.000 0.443 55 D N -0.411 120.043 120.400 0.091 0.000 2.158 55 D HA -0.167 4.474 4.640 0.001 0.000 0.197 55 D C 1.051 177.337 176.300 -0.025 0.000 0.995 55 D CA 1.649 55.661 54.000 0.020 0.000 0.846 55 D CB -0.418 40.377 40.800 -0.009 0.000 0.941 55 D HN 0.698 nan 8.370 nan 0.000 0.456 56 H N -1.659 117.431 119.070 0.034 0.000 2.517 56 H HA 0.081 4.637 4.556 0.001 0.000 0.282 56 H C 1.024 176.395 175.328 0.073 0.000 1.023 56 H CA -0.263 55.800 56.048 0.027 0.000 1.169 56 H CB -0.222 29.539 29.762 -0.003 0.000 1.454 56 H HN 0.107 nan 8.280 nan 0.000 0.556 57 Y N 1.675 122.026 120.300 0.085 0.000 2.315 57 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 57 Y C 1.729 177.640 175.900 0.019 0.000 1.154 57 Y CA 1.480 59.618 58.100 0.064 0.000 1.229 57 Y CB 0.165 38.674 38.460 0.082 0.000 0.980 57 Y HN 0.278 nan 8.280 nan 0.000 0.540 58 E N -0.488 119.675 120.200 -0.062 0.000 2.112 58 E HA -0.174 4.177 4.350 0.001 0.000 0.190 58 E C 2.022 178.541 176.600 -0.135 0.000 0.979 58 E CA 0.926 57.235 56.400 -0.152 0.000 0.814 58 E CB -0.036 29.616 29.700 -0.080 0.000 0.762 58 E HN 0.572 nan 8.360 nan 0.000 0.460 59 E N 0.799 120.958 120.200 -0.070 0.000 2.017 59 E HA -0.186 4.165 4.350 0.001 0.000 0.193 59 E C 2.141 178.694 176.600 -0.078 0.000 0.997 59 E CA 0.928 57.298 56.400 -0.050 0.000 0.804 59 E CB -0.009 29.699 29.700 0.014 0.000 0.757 59 E HN 0.142 nan 8.360 nan 0.000 0.448 60 L N 0.806 121.986 121.223 -0.073 0.000 2.079 60 L HA -0.261 4.080 4.340 0.001 0.000 0.210 60 L C 2.678 179.448 176.870 -0.167 0.000 1.081 60 L CA 0.932 55.713 54.840 -0.098 0.000 0.752 60 L CB -0.408 41.620 42.059 -0.052 0.000 0.896 60 L HN 0.193 nan 8.230 nan 0.000 0.433 61 Q N 0.391 120.015 119.800 -0.292 0.000 2.046 61 Q HA -0.171 4.170 4.340 0.001 0.000 0.200 61 Q C 2.240 178.140 176.000 -0.166 0.000 0.975 61 Q CA 1.403 57.018 55.803 -0.313 0.000 0.836 61 Q CB -0.151 28.286 28.738 -0.502 0.000 0.896 61 Q HN 0.522 nan 8.270 nan 0.000 0.428 62 K N 0.488 120.806 120.400 -0.138 0.000 2.152 62 K HA -0.076 4.244 4.320 0.001 0.000 0.206 62 K C 1.920 178.480 176.600 -0.066 0.000 1.048 62 K CA 0.787 57.022 56.287 -0.086 0.000 0.933 62 K CB -0.115 32.341 32.500 -0.073 0.000 0.721 62 K HN 0.149 nan 8.250 nan 0.000 0.447 63 L N 0.223 121.400 121.223 -0.077 0.000 2.627 63 L HA 0.083 4.423 4.340 0.001 0.000 0.233 63 L C 0.836 177.681 176.870 -0.042 0.000 1.144 63 L CA 0.164 54.961 54.840 -0.072 0.000 0.892 63 L CB -0.300 41.696 42.059 -0.106 0.000 1.039 63 L HN 0.424 nan 8.230 nan 0.000 0.442 64 G N 0.533 109.321 108.800 -0.019 0.000 2.176 64 G HA2 -0.238 3.723 3.960 0.001 0.000 0.252 64 G HA3 -0.238 3.723 3.960 0.001 0.000 0.252 64 G C -0.030 174.931 174.900 0.103 0.000 1.024 64 G CA 0.112 45.242 45.100 0.049 0.000 0.755 64 G HN 0.149 nan 8.290 nan 0.000 0.507 65 V N 0.664 120.595 119.914 0.028 0.000 2.398 65 V HA 0.497 4.617 4.120 0.001 0.000 0.286 65 V C -0.272 175.811 176.094 -0.017 0.000 1.026 65 V CA -1.021 61.313 62.300 0.057 0.000 0.868 65 V CB 1.845 33.673 31.823 0.008 0.000 0.982 65 V HN 0.255 nan 8.190 nan 0.000 0.443 66 D N 2.965 123.345 120.400 -0.033 0.000 2.168 66 D HA 0.521 5.161 4.640 0.001 0.000 0.246 66 D C -0.585 175.468 176.300 -0.411 0.000 1.050 66 D CA -0.113 53.765 54.000 -0.204 0.000 0.857 66 D CB 2.511 43.137 40.800 -0.290 0.000 1.169 66 D HN 0.244 nan 8.370 nan 0.000 0.453 67 V N 2.841 122.491 119.914 -0.440 0.000 2.513 67 V HA 0.343 4.464 4.120 0.001 0.000 0.299 67 V C -0.947 174.633 176.094 -0.857 0.000 1.035 67 V CA -0.654 61.280 62.300 -0.610 0.000 0.889 67 V CB 1.011 32.458 31.823 -0.626 0.000 0.988 67 V HN 0.409 nan 8.190 nan 0.000 0.440 68 Y N 2.181 122.231 120.300 -0.417 0.000 2.349 68 Y HA 0.459 5.010 4.550 0.001 0.000 0.324 68 Y C 0.571 176.324 175.900 -0.244 0.000 1.005 68 Y CA -0.715 57.195 58.100 -0.317 0.000 1.240 68 Y CB 1.880 40.070 38.460 -0.450 0.000 1.117 68 Y HN 0.655 nan 8.280 nan 0.000 0.463 69 S N 1.847 117.568 115.700 0.035 0.000 2.562 69 S HA 0.786 5.257 4.470 0.001 0.000 0.275 69 S C -0.541 174.128 174.600 0.116 0.000 1.281 69 S CA -0.656 57.661 58.200 0.195 0.000 1.045 69 S CB 1.523 64.970 63.200 0.412 0.000 0.962 69 S HN 0.329 nan 8.310 nan 0.000 0.503 70 V N 2.107 121.998 119.914 -0.039 0.000 2.638 70 V HA 0.824 4.945 4.120 0.001 0.000 0.306 70 V C -0.084 175.835 176.094 -0.292 0.000 1.052 70 V CA -0.539 61.618 62.300 -0.237 0.000 0.885 70 V CB 1.385 32.717 31.823 -0.818 0.000 0.999 70 V HN 1.187 nan 8.190 nan 0.000 0.424 71 S N 1.299 116.889 115.700 -0.183 0.000 2.618 71 S HA 0.493 4.964 4.470 0.001 0.000 0.277 71 S C 0.387 174.977 174.600 -0.016 0.000 1.138 71 S CA 0.106 58.127 58.200 -0.299 0.000 0.844 71 S CB 2.043 64.876 63.200 -0.611 0.000 1.127 71 S HN 1.043 nan 8.310 nan 0.000 0.474 72 T N -1.128 113.408 114.554 -0.030 0.000 3.324 72 T HA 0.237 4.587 4.350 0.001 0.000 0.250 72 T C -0.084 174.605 174.700 -0.019 0.000 1.059 72 T CA -0.207 61.895 62.100 0.003 0.000 0.951 72 T CB -0.786 68.082 68.868 -0.001 0.000 1.030 72 T HN 0.561 nan 8.240 nan 0.000 0.576 73 D N 2.778 123.150 120.400 -0.047 0.000 2.348 73 D HA 0.259 4.900 4.640 0.001 0.000 0.249 73 D C 0.824 177.007 176.300 -0.195 0.000 1.110 73 D CA 0.005 53.929 54.000 -0.128 0.000 0.967 73 D CB 1.625 42.312 40.800 -0.189 0.000 1.139 73 D HN 0.461 nan 8.370 nan 0.000 0.466 74 T N -1.893 112.555 114.554 -0.177 0.000 2.788 74 T HA 0.047 4.398 4.350 0.001 0.000 0.280 74 T C 1.529 176.051 174.700 -0.297 0.000 0.984 74 T CA -0.401 61.627 62.100 -0.121 0.000 0.972 74 T CB 0.667 69.539 68.868 0.007 0.000 1.039 74 T HN 0.451 nan 8.240 nan 0.000 0.530 75 H N -0.172 118.688 119.070 -0.350 0.000 2.495 75 H HA 0.029 4.585 4.556 0.001 0.000 0.287 75 H C 1.637 176.856 175.328 -0.182 0.000 1.033 75 H CA 0.828 56.723 56.048 -0.255 0.000 1.307 75 H CB -0.866 28.638 29.762 -0.429 0.000 1.401 75 H HN 0.647 nan 8.280 nan 0.000 0.555 76 F N 2.461 122.052 119.950 -0.598 0.000 2.102 76 F HA -0.186 4.342 4.527 0.001 0.000 0.298 76 F C 3.054 178.831 175.800 -0.039 0.000 1.105 76 F CA 1.879 59.741 58.000 -0.230 0.000 1.239 76 F CB -0.561 38.275 39.000 -0.274 0.000 0.991 76 F HN 0.298 nan 8.300 nan 0.000 0.474 77 T N -2.673 111.937 114.554 0.094 0.000 2.788 77 T HA -0.232 4.118 4.350 0.001 0.000 0.268 77 T C 1.742 176.568 174.700 0.210 0.000 1.044 77 T CA 1.742 63.923 62.100 0.135 0.000 1.139 77 T CB -0.668 68.212 68.868 0.020 0.000 0.867 77 T HN 0.249 nan 8.240 nan 0.000 0.454 78 H N 1.571 120.754 119.070 0.189 0.000 2.326 78 H HA 0.118 4.674 4.556 0.001 0.000 0.301 78 H C 2.388 177.695 175.328 -0.035 0.000 1.081 78 H CA 1.659 57.833 56.048 0.209 0.000 1.334 78 H CB -0.461 29.479 29.762 0.297 0.000 1.385 78 H HN 0.500 nan 8.280 nan 0.000 0.504 79 K N 0.775 121.073 120.400 -0.169 0.000 2.044 79 K HA -0.148 4.173 4.320 0.001 0.000 0.210 79 K C 2.329 178.811 176.600 -0.198 0.000 1.049 79 K CA 1.417 57.223 56.287 -0.801 0.000 0.927 79 K CB -0.084 32.148 32.500 -0.447 0.000 0.713 79 K HN 0.188 nan 8.250 nan 0.000 0.443 80 A N 0.568 123.453 122.820 0.107 0.000 1.858 80 A HA -0.193 4.127 4.320 0.001 0.000 0.216 80 A C 1.945 179.765 177.584 0.392 0.000 1.190 80 A CA 1.475 53.678 52.037 0.276 0.000 0.617 80 A CB -1.243 17.987 19.000 0.384 0.000 0.827 80 A HN 0.717 nan 8.150 nan 0.000 0.443 81 W N 0.454 121.789 121.300 0.058 0.000 2.350 81 W HA -0.207 4.453 4.660 0.001 0.000 0.289 81 W C 1.952 178.384 176.519 -0.145 0.000 1.215 81 W CA 1.641 58.755 57.345 -0.384 0.000 1.236 81 W CB -0.850 28.254 29.460 -0.593 0.000 1.130 81 W HN 0.649 nan 8.180 nan 0.000 0.541 82 H N -1.008 118.069 119.070 0.011 0.000 2.560 82 H HA -0.047 4.510 4.556 0.001 0.000 0.283 82 H C 1.786 177.072 175.328 -0.070 0.000 1.028 82 H CA 1.979 57.970 56.048 -0.095 0.000 1.221 82 H CB 0.131 29.858 29.762 -0.058 0.000 1.363 82 H HN -0.035 nan 8.280 nan 0.000 0.594 83 S N -2.359 113.343 115.700 0.003 0.000 2.539 83 S HA 0.070 4.541 4.470 0.001 0.000 0.226 83 S C 2.040 176.653 174.600 0.022 0.000 1.054 83 S CA 0.243 58.441 58.200 -0.003 0.000 0.910 83 S CB 0.589 63.832 63.200 0.071 0.000 0.818 83 S HN 0.283 nan 8.310 nan 0.000 0.490 84 S N 1.807 117.570 115.700 0.105 0.000 2.335 84 S HA 0.072 4.543 4.470 0.001 0.000 0.217 84 S C 1.137 175.752 174.600 0.025 0.000 1.032 84 S CA 0.550 58.851 58.200 0.169 0.000 0.985 84 S CB -0.115 63.361 63.200 0.460 0.000 0.896 84 S HN 0.434 nan 8.310 nan 0.000 0.445 85 S N 0.553 116.168 115.700 -0.141 0.000 2.537 85 S HA 0.215 4.685 4.470 0.001 0.000 0.275 85 S C 0.833 175.272 174.600 -0.269 0.000 1.272 85 S CA -0.502 57.551 58.200 -0.245 0.000 1.050 85 S CB 1.236 64.131 63.200 -0.508 0.000 0.961 85 S HN 0.421 nan 8.310 nan 0.000 0.496 86 E N 2.418 122.502 120.200 -0.194 0.000 2.112 86 E HA -0.076 4.275 4.350 0.001 0.000 0.190 86 E C 1.491 177.951 176.600 -0.233 0.000 0.979 86 E CA 1.286 57.576 56.400 -0.183 0.000 0.814 86 E CB -0.048 29.582 29.700 -0.117 0.000 0.762 86 E HN 0.820 nan 8.360 nan 0.000 0.460 87 T N 1.598 116.004 114.554 -0.247 0.000 2.674 87 T HA -0.144 4.207 4.350 0.001 0.000 0.265 87 T C 1.740 176.222 174.700 -0.363 0.000 1.039 87 T CA 1.037 62.978 62.100 -0.264 0.000 1.150 87 T CB -0.095 68.622 68.868 -0.251 0.000 0.864 87 T HN 0.137 nan 8.240 nan 0.000 0.427 88 I N 1.898 122.155 120.570 -0.522 0.000 2.454 88 I HA -0.063 4.107 4.170 0.001 0.000 0.254 88 I C 2.769 178.596 176.117 -0.483 0.000 1.156 88 I CA 0.574 61.519 61.300 -0.592 0.000 1.433 88 I CB -1.698 35.734 38.000 -0.946 0.000 1.082 88 I HN 0.192 nan 8.210 nan 0.000 0.432 89 A N 0.532 123.024 122.820 -0.546 0.000 2.121 89 A HA -0.154 4.167 4.320 0.001 0.000 0.218 89 A C 2.270 179.623 177.584 -0.385 0.000 1.154 89 A CA 0.963 52.582 52.037 -0.697 0.000 0.679 89 A CB -0.415 18.302 19.000 -0.472 0.000 0.795 89 A HN 0.376 nan 8.150 nan 0.000 0.458 90 K N -0.333 119.899 120.400 -0.281 0.000 2.155 90 K HA 0.106 4.427 4.320 0.001 0.000 0.203 90 K C 0.077 176.543 176.600 -0.223 0.000 1.052 90 K CA 0.250 56.417 56.287 -0.199 0.000 0.948 90 K CB -0.203 32.190 32.500 -0.179 0.000 0.728 90 K HN 0.478 nan 8.250 nan 0.000 0.448 91 I N 2.731 123.120 120.570 -0.303 0.000 2.828 91 I HA -0.164 4.007 4.170 0.001 0.000 0.292 91 I C 1.189 177.035 176.117 -0.451 0.000 1.206 91 I CA 0.551 61.499 61.300 -0.586 0.000 1.420 91 I CB 0.355 37.967 38.000 -0.647 0.000 1.368 91 I HN 0.078 nan 8.210 nan 0.000 0.556 92 K N 5.705 125.682 120.400 -0.705 0.000 2.391 92 K HA 0.095 4.416 4.320 0.001 0.000 0.197 92 K C -0.014 176.186 176.600 -0.667 0.000 1.087 92 K CA 0.206 56.194 56.287 -0.499 0.000 1.012 92 K CB 0.207 32.567 32.500 -0.234 0.000 0.925 92 K HN 0.559 nan 8.250 nan 0.000 0.547 93 Y N 0.690 120.444 120.300 -0.910 0.000 2.281 93 Y HA 0.547 5.098 4.550 0.001 0.000 0.337 93 Y C 0.413 176.106 175.900 -0.344 0.000 1.304 93 Y CA -2.059 55.593 58.100 -0.746 0.000 1.465 93 Y CB -0.018 37.957 38.460 -0.808 0.000 1.350 93 Y HN -0.083 nan 8.280 nan 0.000 0.575 94 A N 3.264 126.125 122.820 0.068 0.000 2.488 94 A HA 0.412 4.732 4.320 0.001 0.000 0.249 94 A C -0.282 177.442 177.584 0.232 0.000 1.083 94 A CA -0.504 51.610 52.037 0.128 0.000 0.768 94 A CB -0.546 18.593 19.000 0.233 0.000 1.017 94 A HN 0.792 nan 8.150 nan 0.000 0.496 95 M N 3.791 123.514 119.600 0.204 0.000 2.047 95 M HA 0.343 4.824 4.480 0.001 0.000 0.342 95 M C -0.804 175.645 176.300 0.249 0.000 1.058 95 M CA 0.230 55.633 55.300 0.171 0.000 0.991 95 M CB 0.805 33.468 32.600 0.106 0.000 1.474 95 M HN 0.514 nan 8.290 nan 0.000 0.419 96 I N 2.360 123.056 120.570 0.212 0.000 2.342 96 I HA 0.348 4.519 4.170 0.001 0.000 0.291 96 I C 0.878 177.206 176.117 0.351 0.000 1.010 96 I CA -0.346 61.100 61.300 0.244 0.000 1.308 96 I CB 1.376 39.454 38.000 0.130 0.000 1.400 96 I HN 0.704 nan 8.210 nan 0.000 0.488 97 G N 3.148 112.139 108.800 0.317 0.000 2.356 97 G HA2 0.275 4.235 3.960 0.001 0.000 0.298 97 G HA3 0.275 4.235 3.960 0.001 0.000 0.298 97 G C -0.539 174.433 174.900 0.119 0.000 1.145 97 G CA -0.093 45.136 45.100 0.215 0.000 0.850 97 G HN 0.687 nan 8.290 nan 0.000 0.487 98 D N 1.906 122.361 120.400 0.092 0.000 2.938 98 D HA 0.261 4.901 4.640 0.001 0.000 0.369 98 D C -0.955 175.374 176.300 0.049 0.000 1.301 98 D CA -1.347 52.696 54.000 0.072 0.000 0.805 98 D CB 0.984 41.839 40.800 0.091 0.000 1.161 98 D HN 0.172 nan 8.370 nan 0.000 0.474 99 P HA -0.196 nan 4.420 nan 0.000 0.217 99 P C 1.341 178.656 177.300 0.025 0.000 1.148 99 P CA 1.349 64.466 63.100 0.027 0.000 0.828 99 P CB -0.112 31.609 31.700 0.034 0.000 0.783 100 T N -4.971 109.601 114.554 0.030 0.000 3.055 100 T HA 0.195 4.546 4.350 0.001 0.000 0.265 100 T C 1.703 176.415 174.700 0.020 0.000 1.111 100 T CA 0.870 62.984 62.100 0.024 0.000 1.118 100 T CB -1.263 67.621 68.868 0.027 0.000 0.909 100 T HN 0.261 nan 8.240 nan 0.000 0.501 101 G N 0.893 109.710 108.800 0.028 0.000 2.166 101 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 101 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 101 G C 1.093 176.006 174.900 0.022 0.000 0.986 101 G CA 0.376 45.491 45.100 0.025 0.000 0.683 101 G HN 1.070 nan 8.290 nan 0.000 0.527 102 A N -0.508 122.329 122.820 0.028 0.000 1.898 102 A HA 0.301 4.621 4.320 0.001 0.000 0.216 102 A C 2.356 179.952 177.584 0.021 0.000 1.181 102 A CA 2.125 54.173 52.037 0.020 0.000 0.620 102 A CB -0.259 18.759 19.000 0.030 0.000 0.819 102 A HN 1.324 nan 8.150 nan 0.000 0.442 103 L N -0.050 121.201 121.223 0.047 0.000 2.046 103 L HA -0.114 4.226 4.340 0.001 0.000 0.208 103 L C 2.352 179.312 176.870 0.150 0.000 1.077 103 L CA 2.881 57.738 54.840 0.028 0.000 0.747 103 L CB -1.147 40.871 42.059 -0.068 0.000 0.896 103 L HN 0.352 nan 8.230 nan 0.000 0.432 104 T N -0.304 114.343 114.554 0.154 0.000 2.746 104 T HA -0.164 4.187 4.350 0.001 0.000 0.267 104 T C 1.981 176.623 174.700 -0.098 0.000 1.039 104 T CA 1.675 63.785 62.100 0.017 0.000 1.142 104 T CB -0.225 68.644 68.868 0.002 0.000 0.866 104 T HN 0.374 nan 8.240 nan 0.000 0.444 105 R N 0.983 121.449 120.500 -0.058 0.000 2.148 105 R HA 0.035 4.375 4.340 0.001 0.000 0.227 105 R C 2.301 178.528 176.300 -0.121 0.000 1.103 105 R CA 0.789 56.839 56.100 -0.083 0.000 0.983 105 R CB -0.210 30.055 30.300 -0.058 0.000 0.874 105 R HN 0.329 nan 8.270 nan 0.000 0.451 106 N N 0.544 119.159 118.700 -0.141 0.000 2.104 106 N HA -0.146 4.594 4.740 0.001 0.000 0.190 106 N C 1.040 176.275 175.510 -0.458 0.000 1.024 106 N CA 1.316 54.194 53.050 -0.286 0.000 0.853 106 N CB -0.216 38.058 38.487 -0.355 0.000 1.008 106 N HN 0.140 nan 8.380 nan 0.000 0.424 107 F N 0.859 120.587 119.950 -0.370 0.000 2.769 107 F HA 0.045 4.572 4.527 0.001 0.000 0.304 107 F C 0.519 176.124 175.800 -0.325 0.000 1.158 107 F CA -0.230 57.452 58.000 -0.531 0.000 1.398 107 F CB -0.392 38.075 39.000 -0.887 0.000 1.094 107 F HN -0.055 nan 8.300 nan 0.000 0.553 108 D N 1.300 121.624 120.400 -0.126 0.000 2.701 108 D HA -0.326 4.314 4.640 0.001 0.000 0.235 108 D C 0.432 176.694 176.300 -0.064 0.000 1.155 108 D CA 0.725 54.679 54.000 -0.077 0.000 0.649 108 D CB -1.434 39.339 40.800 -0.044 0.000 1.050 108 D HN 0.486 nan 8.370 nan 0.000 0.425 109 N N -0.450 118.162 118.700 -0.147 0.000 2.338 109 N HA 0.102 4.843 4.740 0.001 0.000 0.251 109 N C -0.239 175.150 175.510 -0.201 0.000 1.199 109 N CA -0.562 52.363 53.050 -0.208 0.000 0.879 109 N CB 0.112 38.311 38.487 -0.480 0.000 1.159 109 N HN 0.175 nan 8.380 nan 0.000 0.514 110 M N 1.594 121.118 119.600 -0.127 0.000 2.157 110 M HA 0.291 4.771 4.480 0.001 0.000 0.354 110 M C -0.542 175.722 176.300 -0.060 0.000 1.170 110 M CA -0.236 55.010 55.300 -0.090 0.000 1.060 110 M CB 0.686 33.246 32.600 -0.068 0.000 1.615 110 M HN -0.107 nan 8.290 nan 0.000 0.460 111 R N 3.944 124.415 120.500 -0.048 0.000 2.325 111 R HA 0.114 4.454 4.340 0.001 0.000 0.323 111 R C 0.547 176.831 176.300 -0.026 0.000 1.177 111 R CA -0.441 55.641 56.100 -0.031 0.000 1.018 111 R CB 0.220 30.506 30.300 -0.023 0.000 1.070 111 R HN 0.697 nan 8.270 nan 0.000 0.495 112 E N 1.974 122.159 120.200 -0.025 0.000 2.118 112 E HA -0.211 4.139 4.350 0.001 0.000 0.195 112 E C 1.035 177.626 176.600 -0.016 0.000 0.992 112 E CA 1.601 57.988 56.400 -0.021 0.000 0.804 112 E CB 0.103 29.791 29.700 -0.020 0.000 0.741 112 E HN 0.652 nan 8.360 nan 0.000 0.458 113 D N -0.250 120.142 120.400 -0.013 0.000 2.363 113 D HA -0.101 4.540 4.640 0.001 0.000 0.220 113 D C 1.090 177.385 176.300 -0.009 0.000 0.994 113 D CA 0.606 54.600 54.000 -0.010 0.000 0.890 113 D CB -0.179 40.617 40.800 -0.007 0.000 0.906 113 D HN 0.262 nan 8.370 nan 0.000 0.530 114 E N -0.900 119.294 120.200 -0.011 0.000 2.485 114 E HA 0.237 4.587 4.350 0.001 0.000 0.213 114 E C 1.089 177.681 176.600 -0.013 0.000 0.923 114 E CA 0.235 56.630 56.400 -0.010 0.000 1.054 114 E CB 0.726 30.422 29.700 -0.008 0.000 1.077 114 E HN 0.265 nan 8.360 nan 0.000 0.509 115 G N 2.166 110.957 108.800 -0.015 0.000 2.198 115 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 115 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 115 G C -0.060 174.829 174.900 -0.018 0.000 1.025 115 G CA 0.456 45.547 45.100 -0.016 0.000 0.769 115 G HN 0.119 nan 8.290 nan 0.000 0.507 116 L N -0.585 120.626 121.223 -0.021 0.000 2.370 116 L HA 0.828 5.169 4.340 0.001 0.000 0.266 116 L C 0.724 177.575 176.870 -0.031 0.000 1.002 116 L CA -0.880 53.946 54.840 -0.023 0.000 0.818 116 L CB 2.035 44.084 42.059 -0.017 0.000 1.325 116 L HN 0.259 nan 8.230 nan 0.000 0.418 117 A N 1.044 123.846 122.820 -0.030 0.000 2.371 117 A HA 0.326 4.647 4.320 0.001 0.000 0.257 117 A C -0.392 177.167 177.584 -0.042 0.000 1.089 117 A CA -0.413 51.590 52.037 -0.056 0.000 0.794 117 A CB 0.160 19.185 19.000 0.041 0.000 1.029 117 A HN 0.708 nan 8.150 nan 0.000 0.488 118 D N 0.299 120.650 120.400 -0.082 0.000 2.383 118 D HA 0.199 4.839 4.640 0.001 0.000 0.248 118 D C 0.008 176.293 176.300 -0.025 0.000 1.170 118 D CA 0.087 54.060 54.000 -0.046 0.000 0.977 118 D CB 0.534 41.297 40.800 -0.061 0.000 1.120 118 D HN 0.440 nan 8.370 nan 0.000 0.481 119 R N 0.444 120.933 120.500 -0.019 0.000 2.351 119 R HA 0.465 4.805 4.340 0.001 0.000 0.321 119 R C -0.411 175.821 176.300 -0.114 0.000 1.182 119 R CA -0.158 55.913 56.100 -0.048 0.000 1.011 119 R CB 0.279 30.566 30.300 -0.021 0.000 1.048 119 R HN 0.242 nan 8.270 nan 0.000 0.490 120 A N 1.999 124.744 122.820 -0.125 0.000 2.486 120 A HA 0.576 4.897 4.320 0.001 0.000 0.300 120 A C -0.659 176.828 177.584 -0.161 0.000 1.048 120 A CA -0.699 51.229 52.037 -0.181 0.000 0.696 120 A CB 1.980 20.888 19.000 -0.153 0.000 1.278 120 A HN 0.408 nan 8.150 nan 0.000 0.405 121 T N 1.429 115.803 114.554 -0.300 0.000 2.856 121 T HA 0.711 5.061 4.350 0.001 0.000 0.283 121 T C -1.159 173.376 174.700 -0.275 0.000 1.008 121 T CA 0.002 62.035 62.100 -0.113 0.000 0.997 121 T CB 0.581 69.460 68.868 0.018 0.000 0.992 121 T HN 0.347 nan 8.240 nan 0.000 0.454 122 F N 1.130 121.182 119.950 0.169 0.000 2.529 122 F HA 0.562 5.090 4.527 0.001 0.000 0.320 122 F C -0.239 175.729 175.800 0.280 0.000 1.118 122 F CA -1.077 57.055 58.000 0.220 0.000 0.915 122 F CB 1.698 40.832 39.000 0.222 0.000 1.161 122 F HN 0.191 nan 8.300 nan 0.000 0.445 123 V N 4.516 124.679 119.914 0.416 0.000 2.370 123 V HA 0.533 4.654 4.120 0.001 0.000 0.279 123 V C -0.523 175.846 176.094 0.459 0.000 1.029 123 V CA -0.701 61.839 62.300 0.400 0.000 0.870 123 V CB 1.521 33.535 31.823 0.318 0.000 0.984 123 V HN 0.513 nan 8.190 nan 0.000 0.451 124 V N 4.649 124.842 119.914 0.466 0.000 2.487 124 V HA 0.396 4.516 4.120 0.001 0.000 0.298 124 V C -0.216 175.927 176.094 0.081 0.000 1.028 124 V CA -0.954 61.546 62.300 0.334 0.000 0.860 124 V CB 1.907 33.985 31.823 0.424 0.000 0.991 124 V HN 1.015 nan 8.190 nan 0.000 0.427 125 D N 5.431 125.661 120.400 -0.284 0.000 2.398 125 D HA 0.230 4.871 4.640 0.001 0.000 0.247 125 D C -2.051 173.805 176.300 -0.741 0.000 1.227 125 D CA -2.105 51.184 54.000 -1.185 0.000 0.980 125 D CB 0.395 40.577 40.800 -1.030 0.000 1.106 125 D HN 0.205 nan 8.370 nan 0.000 0.493 126 P HA -0.093 nan 4.420 nan 0.000 0.226 126 P C 0.484 177.658 177.300 -0.210 0.000 1.146 126 P CA 1.233 64.092 63.100 -0.401 0.000 0.773 126 P CB 0.118 31.618 31.700 -0.333 0.000 0.772 127 Q N -1.853 117.822 119.800 -0.208 0.000 2.280 127 Q HA 0.339 4.680 4.340 0.001 0.000 0.201 127 Q C 1.321 177.283 176.000 -0.063 0.000 0.890 127 Q CA 0.575 56.314 55.803 -0.105 0.000 0.947 127 Q CB -0.500 28.186 28.738 -0.086 0.000 1.081 127 Q HN 0.132 nan 8.270 nan 0.000 0.502 128 G N 0.162 108.929 108.800 -0.055 0.000 2.143 128 G HA2 -0.218 3.743 3.960 0.001 0.000 0.249 128 G HA3 -0.218 3.743 3.960 0.001 0.000 0.249 128 G C -0.091 174.824 174.900 0.024 0.000 0.981 128 G CA -0.221 44.890 45.100 0.018 0.000 0.665 128 G HN 0.248 nan 8.290 nan 0.000 0.528 129 I N 1.238 121.806 120.570 -0.004 0.000 2.342 129 I HA 0.360 4.530 4.170 0.001 0.000 0.291 129 I C 1.131 177.308 176.117 0.099 0.000 1.010 129 I CA -1.462 59.855 61.300 0.030 0.000 1.308 129 I CB 0.968 38.974 38.000 0.010 0.000 1.400 129 I HN 0.017 nan 8.210 nan 0.000 0.488 130 I N 6.813 127.472 120.570 0.147 0.000 2.505 130 I HA -0.031 4.139 4.170 0.001 0.000 0.287 130 I C 1.312 177.565 176.117 0.226 0.000 1.104 130 I CA 0.255 61.706 61.300 0.252 0.000 1.387 130 I CB 0.394 38.572 38.000 0.298 0.000 1.404 130 I HN 0.518 nan 8.210 nan 0.000 0.528 131 Q N 5.482 125.439 119.800 0.263 0.000 2.317 131 Q HA 0.416 4.757 4.340 0.001 0.000 0.220 131 Q C -0.025 176.099 176.000 0.207 0.000 0.873 131 Q CA 0.078 56.024 55.803 0.238 0.000 0.936 131 Q CB 1.237 30.166 28.738 0.318 0.000 1.105 131 Q HN 0.738 nan 8.270 nan 0.000 0.520 132 A N 0.623 123.573 122.820 0.216 0.000 2.540 132 A HA 0.694 5.015 4.320 0.001 0.000 0.297 132 A C -1.284 176.355 177.584 0.091 0.000 1.056 132 A CA -0.551 51.570 52.037 0.139 0.000 0.700 132 A CB 1.092 20.166 19.000 0.123 0.000 1.280 132 A HN 0.116 nan 8.150 nan 0.000 0.398 133 I N 1.011 121.576 120.570 -0.008 0.000 2.545 133 I HA 0.583 4.753 4.170 0.001 0.000 0.292 133 I C -0.360 175.643 176.117 -0.191 0.000 1.040 133 I CA -0.327 60.851 61.300 -0.204 0.000 1.068 133 I CB 2.366 40.280 38.000 -0.145 0.000 1.251 133 I HN 0.813 nan 8.210 nan 0.000 0.424 134 E N 5.560 125.585 120.200 -0.292 0.000 2.274 134 E HA 0.611 4.962 4.350 0.001 0.000 0.269 134 E C -2.036 174.433 176.600 -0.217 0.000 0.891 134 E CA -0.499 55.794 56.400 -0.179 0.000 0.784 134 E CB 2.359 31.997 29.700 -0.103 0.000 1.225 134 E HN 0.364 nan 8.360 nan 0.000 0.412 135 V N 2.783 122.608 119.914 -0.149 0.000 2.686 135 V HA 0.580 4.701 4.120 0.001 0.000 0.306 135 V C -0.264 175.789 176.094 -0.069 0.000 1.065 135 V CA -0.708 61.518 62.300 -0.124 0.000 0.894 135 V CB 1.714 33.468 31.823 -0.114 0.000 1.004 135 V HN 0.821 nan 8.190 nan 0.000 0.424 136 T N 1.049 115.570 114.554 -0.054 0.000 2.903 136 T HA 0.882 5.233 4.350 0.001 0.000 0.299 136 T C -0.146 174.548 174.700 -0.011 0.000 1.093 136 T CA -0.257 61.828 62.100 -0.024 0.000 1.002 136 T CB 2.036 70.897 68.868 -0.011 0.000 1.127 136 T HN 1.207 nan 8.240 nan 0.000 0.488 137 A N 1.703 124.523 122.820 -0.000 0.000 2.313 137 A HA 0.525 4.846 4.320 0.001 0.000 0.261 137 A C 0.595 178.193 177.584 0.023 0.000 1.090 137 A CA -0.631 51.411 52.037 0.009 0.000 0.807 137 A CB -0.140 18.866 19.000 0.010 0.000 1.055 137 A HN 0.879 nan 8.150 nan 0.000 0.492 138 E N -0.347 119.873 120.200 0.032 0.000 2.502 138 E HA 0.234 4.584 4.350 0.001 0.000 0.261 138 E C 1.197 177.825 176.600 0.047 0.000 0.974 138 E CA 1.654 58.083 56.400 0.048 0.000 0.936 138 E CB 0.373 30.104 29.700 0.052 0.000 0.926 138 E HN 1.329 nan 8.360 nan 0.000 0.459 139 G N 3.187 112.021 108.800 0.056 0.000 2.279 139 G HA2 -0.286 3.674 3.960 0.001 0.000 0.223 139 G HA3 -0.286 3.674 3.960 0.001 0.000 0.223 139 G C 0.408 175.336 174.900 0.046 0.000 1.015 139 G CA -0.066 45.066 45.100 0.052 0.000 0.621 139 G HN 0.503 nan 8.290 nan 0.000 0.506 140 I N 3.325 123.919 120.570 0.040 0.000 2.269 140 I HA 0.475 4.645 4.170 0.001 0.000 0.293 140 I C 1.484 177.627 176.117 0.042 0.000 1.106 140 I CA -0.107 61.213 61.300 0.034 0.000 1.248 140 I CB 0.569 38.583 38.000 0.022 0.000 1.444 140 I HN 0.248 nan 8.210 nan 0.000 0.497 141 G N 5.859 114.690 108.800 0.050 0.000 2.699 141 G HA2 0.276 4.237 3.960 0.001 0.000 0.246 141 G HA3 0.276 4.237 3.960 0.001 0.000 0.246 141 G C -0.089 174.851 174.900 0.066 0.000 1.219 141 G CA -0.528 44.612 45.100 0.067 0.000 0.866 141 G HN 0.588 nan 8.290 nan 0.000 0.572 142 R N -0.068 120.492 120.500 0.101 0.000 2.437 142 R HA 0.228 4.569 4.340 0.001 0.000 0.310 142 R C -1.189 175.161 176.300 0.084 0.000 0.955 142 R CA -0.710 55.453 56.100 0.105 0.000 0.851 142 R CB 1.747 32.157 30.300 0.183 0.000 1.161 142 R HN 0.615 nan 8.270 nan 0.000 0.446 143 D N 1.959 122.382 120.400 0.037 0.000 2.317 143 D HA 0.156 4.796 4.640 0.001 0.000 0.252 143 D C 0.851 177.116 176.300 -0.058 0.000 1.174 143 D CA -0.106 53.892 54.000 -0.003 0.000 0.866 143 D CB 1.568 42.364 40.800 -0.007 0.000 1.127 143 D HN 0.588 nan 8.370 nan 0.000 0.467 144 A N 3.059 125.795 122.820 -0.139 0.000 2.070 144 A HA -0.110 4.210 4.320 0.001 0.000 0.220 144 A C 2.165 179.505 177.584 -0.407 0.000 1.159 144 A CA 1.148 52.991 52.037 -0.324 0.000 0.656 144 A CB -0.272 18.417 19.000 -0.518 0.000 0.800 144 A HN 0.549 nan 8.150 nan 0.000 0.453 145 S N -0.559 114.992 115.700 -0.248 0.000 2.371 145 S HA -0.128 4.343 4.470 0.001 0.000 0.224 145 S C 1.769 176.319 174.600 -0.083 0.000 1.029 145 S CA 1.369 59.492 58.200 -0.130 0.000 0.978 145 S CB -0.304 62.888 63.200 -0.014 0.000 0.833 145 S HN 0.752 nan 8.310 nan 0.000 0.466 146 D N 0.939 121.302 120.400 -0.062 0.000 2.178 146 D HA -0.075 4.565 4.640 0.001 0.000 0.202 146 D C 1.821 178.096 176.300 -0.041 0.000 0.974 146 D CA 0.506 54.483 54.000 -0.038 0.000 0.841 146 D CB -0.138 40.649 40.800 -0.021 0.000 0.953 146 D HN 0.259 nan 8.370 nan 0.000 0.478 147 L N -0.170 121.019 121.223 -0.057 0.000 2.109 147 L HA 0.036 4.377 4.340 0.001 0.000 0.207 147 L C 1.947 178.781 176.870 -0.060 0.000 1.086 147 L CA 1.343 56.157 54.840 -0.042 0.000 0.760 147 L CB -0.443 41.593 42.059 -0.038 0.000 0.910 147 L HN 0.134 nan 8.230 nan 0.000 0.437 148 L N -0.662 120.507 121.223 -0.090 0.000 2.056 148 L HA -0.179 4.162 4.340 0.001 0.000 0.207 148 L C 2.883 179.715 176.870 -0.064 0.000 1.078 148 L CA 1.319 56.115 54.840 -0.072 0.000 0.749 148 L CB -0.430 41.602 42.059 -0.046 0.000 0.901 148 L HN 0.320 nan 8.230 nan 0.000 0.433 149 R N 0.448 120.915 120.500 -0.054 0.000 2.082 149 R HA -0.217 4.124 4.340 0.001 0.000 0.234 149 R C 2.316 178.583 176.300 -0.056 0.000 1.136 149 R CA 1.831 57.899 56.100 -0.052 0.000 0.935 149 R CB -0.107 30.167 30.300 -0.043 0.000 0.842 149 R HN 0.305 nan 8.270 nan 0.000 0.430 150 K N 0.077 120.453 120.400 -0.041 0.000 2.113 150 K HA -0.161 4.159 4.320 0.001 0.000 0.208 150 K C 2.147 178.718 176.600 -0.049 0.000 1.047 150 K CA 1.650 57.922 56.287 -0.026 0.000 0.928 150 K CB -0.210 32.291 32.500 0.000 0.000 0.716 150 K HN 0.272 nan 8.250 nan 0.000 0.446 151 I N 1.272 121.794 120.570 -0.080 0.000 2.179 151 I HA -0.298 3.873 4.170 0.001 0.000 0.242 151 I C 2.169 178.126 176.117 -0.266 0.000 1.088 151 I CA 1.412 62.608 61.300 -0.175 0.000 1.357 151 I CB -0.195 37.711 38.000 -0.156 0.000 1.051 151 I HN 0.134 nan 8.210 nan 0.000 0.409 152 K N 0.918 121.213 120.400 -0.175 0.000 2.063 152 K HA -0.181 4.140 4.320 0.001 0.000 0.208 152 K C 2.246 178.789 176.600 -0.096 0.000 1.048 152 K CA 1.627 57.825 56.287 -0.148 0.000 0.928 152 K CB -0.343 32.102 32.500 -0.092 0.000 0.713 152 K HN 0.320 nan 8.250 nan 0.000 0.442 153 A N 1.452 124.228 122.820 -0.074 0.000 1.908 153 A HA -0.160 4.160 4.320 0.001 0.000 0.218 153 A C 2.364 179.970 177.584 0.036 0.000 1.181 153 A CA 1.975 53.999 52.037 -0.021 0.000 0.627 153 A CB -0.726 18.255 19.000 -0.031 0.000 0.818 153 A HN 0.358 nan 8.150 nan 0.000 0.445 154 A N -0.880 121.917 122.820 -0.039 0.000 1.898 154 A HA -0.169 4.151 4.320 0.001 0.000 0.216 154 A C 2.106 179.678 177.584 -0.021 0.000 1.181 154 A CA 1.495 53.546 52.037 0.023 0.000 0.620 154 A CB -0.538 18.479 19.000 0.029 0.000 0.819 154 A HN 0.636 nan 8.150 nan 0.000 0.442 155 Q N -2.091 117.498 119.800 -0.353 0.000 2.170 155 Q HA -0.195 4.146 4.340 0.001 0.000 0.203 155 Q C 1.920 177.949 176.000 0.048 0.000 0.976 155 Q CA 1.719 57.363 55.803 -0.265 0.000 0.858 155 Q CB -0.291 28.167 28.738 -0.466 0.000 0.907 155 Q HN 0.864 nan 8.270 nan 0.000 0.433 156 Y N 0.530 120.808 120.300 -0.038 0.000 2.153 156 Y HA -0.201 4.350 4.550 0.001 0.000 0.289 156 Y C 2.078 178.048 175.900 0.118 0.000 1.127 156 Y CA 1.156 59.264 58.100 0.015 0.000 1.131 156 Y CB -0.015 38.391 38.460 -0.090 0.000 0.995 156 Y HN -0.178 nan 8.280 nan 0.000 0.505 157 V N 0.557 120.654 119.914 0.306 0.000 2.594 157 V HA -0.298 3.822 4.120 0.001 0.000 0.253 157 V C 2.465 178.664 176.094 0.175 0.000 1.069 157 V CA 1.590 64.041 62.300 0.251 0.000 1.082 157 V CB -1.466 30.494 31.823 0.227 0.000 0.680 157 V HN 0.575 nan 8.190 nan 0.000 0.469 158 A N -0.330 122.611 122.820 0.202 0.000 2.067 158 A HA 0.287 4.608 4.320 0.001 0.000 0.217 158 A C 2.042 179.687 177.584 0.103 0.000 1.156 158 A CA 1.297 53.451 52.037 0.195 0.000 0.683 158 A CB -0.225 18.980 19.000 0.342 0.000 0.808 158 A HN 0.582 nan 8.150 nan 0.000 0.455 159 A N -1.516 121.342 122.820 0.064 0.000 2.500 159 A HA 0.470 4.791 4.320 0.001 0.000 0.267 159 A C 0.096 177.499 177.584 -0.303 0.000 1.290 159 A CA -0.101 51.900 52.037 -0.059 0.000 0.928 159 A CB -0.185 18.805 19.000 -0.016 0.000 1.066 159 A HN 0.462 nan 8.150 nan 0.000 0.516 160 H N -0.637 118.305 119.070 -0.213 0.000 3.080 160 H HA 0.247 4.803 4.556 0.001 0.000 0.211 160 H C -2.997 172.302 175.328 -0.049 0.000 1.359 160 H CA -1.273 54.650 56.048 -0.208 0.000 1.322 160 H CB -0.258 29.202 29.762 -0.504 0.000 2.164 160 H HN 0.148 nan 8.280 nan 0.000 0.526 161 P HA 0.361 nan 4.420 nan 0.000 0.261 161 P C 0.470 177.814 177.300 0.074 0.000 1.203 161 P CA 0.566 63.705 63.100 0.066 0.000 0.767 161 P CB 1.039 32.760 31.700 0.034 0.000 0.785 162 G N 0.000 108.855 108.800 0.092 0.000 5.446 162 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 162 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 162 G CA 0.000 45.149 45.100 0.082 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925