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 2akq_1_B DATA FIRST_RESID 5 DATA SEQUENCE QTMKGLDIQK VAGTWYSLAM AASDISLLDA QSAPLRVYVE ELKPTPEGDL DATA SEQUENCE EILLQKWEND EcAQKKIIAE KTKIPAVFKI DALNENKVLV LDTDYKKYLL DATA SEQUENCE FcMENSAEPE QSLVcQCLVR TPEVDDEALE KFDKALKALP MHIRLSFNPT DATA SEQUENCE QLEEQc 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.014 176.000 0.023 0.000 1.003 5 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 5 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 6 T N -1.173 113.394 114.554 0.021 0.000 2.849 6 T HA 0.790 5.141 4.350 0.000 0.000 0.272 6 T C 0.076 174.796 174.700 0.033 0.000 1.046 6 T CA -0.748 61.371 62.100 0.031 0.000 0.983 6 T CB 0.764 69.640 68.868 0.014 0.000 1.721 6 T HN 0.614 nan 8.240 nan 0.000 0.594 7 M N 1.271 120.892 119.600 0.034 0.000 2.142 7 M HA 0.480 4.960 4.480 0.000 0.000 0.299 7 M C -1.296 175.022 176.300 0.029 0.000 0.960 7 M CA -0.670 54.650 55.300 0.034 0.000 0.920 7 M CB 1.351 33.974 32.600 0.038 0.000 1.541 7 M HN 0.225 nan 8.290 nan 0.000 0.429 8 K N 3.399 123.816 120.400 0.028 0.000 2.237 8 K HA 0.534 4.854 4.320 0.000 0.000 0.270 8 K C 0.574 177.201 176.600 0.045 0.000 1.015 8 K CA 0.303 56.607 56.287 0.029 0.000 0.949 8 K CB 0.372 32.888 32.500 0.025 0.000 0.976 8 K HN 1.095 nan 8.250 nan 0.000 0.472 9 G N 1.435 110.266 108.800 0.052 0.000 2.359 9 G HA2 -0.247 3.713 3.960 0.000 0.000 0.298 9 G HA3 -0.247 3.713 3.960 0.000 0.000 0.298 9 G C -0.573 174.405 174.900 0.129 0.000 1.030 9 G CA 0.201 45.347 45.100 0.077 0.000 1.149 9 G HN 0.496 nan 8.290 nan 0.000 0.512 10 L N 0.539 121.839 121.223 0.129 0.000 2.324 10 L HA 0.657 4.997 4.340 0.000 0.000 0.274 10 L C -0.252 176.737 176.870 0.200 0.000 1.012 10 L CA -1.046 53.918 54.840 0.206 0.000 0.859 10 L CB 1.524 43.669 42.059 0.143 0.000 1.224 10 L HN 0.127 nan 8.230 nan 0.000 0.429 11 D N 4.109 124.640 120.400 0.217 0.000 2.402 11 D HA 0.055 4.695 4.640 0.000 0.000 0.235 11 D C 1.141 177.495 176.300 0.090 0.000 1.226 11 D CA -0.082 53.959 54.000 0.069 0.000 0.918 11 D CB 0.795 41.548 40.800 -0.079 0.000 1.043 11 D HN 0.562 nan 8.370 nan 0.000 0.506 12 I N 3.058 123.704 120.570 0.127 0.000 2.700 12 I HA -0.183 3.987 4.170 0.000 0.000 0.261 12 I C 1.755 177.902 176.117 0.050 0.000 1.219 12 I CA 1.091 62.466 61.300 0.125 0.000 1.463 12 I CB -0.071 38.032 38.000 0.173 0.000 1.092 12 I HN 0.458 nan 8.210 nan 0.000 0.452 13 Q N 0.118 119.926 119.800 0.014 0.000 2.436 13 Q HA -0.092 4.248 4.340 0.000 0.000 0.209 13 Q C 1.592 177.572 176.000 -0.033 0.000 0.965 13 Q CA 0.784 56.580 55.803 -0.012 0.000 0.910 13 Q CB -0.226 28.498 28.738 -0.023 0.000 0.980 13 Q HN 0.529 nan 8.270 nan 0.000 0.491 14 K N 0.652 121.003 120.400 -0.082 0.000 2.358 14 K HA 0.065 4.386 4.320 0.000 0.000 0.197 14 K C 1.744 178.396 176.600 0.086 0.000 1.025 14 K CA 0.338 56.523 56.287 -0.169 0.000 1.104 14 K CB 0.791 32.884 32.500 -0.679 0.000 0.855 14 K HN 0.095 nan 8.250 nan 0.000 0.531 15 V N -1.801 118.239 119.914 0.210 0.000 3.506 15 V HA 0.263 4.384 4.120 0.000 0.000 0.263 15 V C 0.946 177.307 176.094 0.445 0.000 1.203 15 V CA -0.188 62.340 62.300 0.380 0.000 1.133 15 V CB -0.466 31.428 31.823 0.118 0.000 0.802 15 V HN 0.043 nan 8.190 nan 0.000 0.459 16 A N 0.683 123.639 122.820 0.227 0.000 2.561 16 A HA 0.543 4.863 4.320 0.000 0.000 0.234 16 A C 0.960 178.685 177.584 0.235 0.000 1.055 16 A CA 1.133 53.280 52.037 0.183 0.000 0.756 16 A CB -0.949 18.093 19.000 0.071 0.000 0.986 16 A HN 2.142 nan 8.150 nan 0.000 0.505 17 G N -0.322 108.603 108.800 0.209 0.000 2.316 17 G HA2 0.314 4.274 3.960 0.000 0.000 0.349 17 G HA3 0.314 4.274 3.960 0.000 0.000 0.349 17 G C -0.145 174.794 174.900 0.065 0.000 1.274 17 G CA -0.127 45.012 45.100 0.065 0.000 1.018 17 G HN 1.229 nan 8.290 nan 0.000 0.486 18 T N -0.027 114.447 114.554 -0.134 0.000 2.907 18 T HA 0.546 4.896 4.350 0.000 0.000 0.298 18 T C -0.836 173.617 174.700 -0.412 0.000 1.017 18 T CA 0.692 62.677 62.100 -0.191 0.000 1.118 18 T CB 0.085 68.819 68.868 -0.224 0.000 0.948 18 T HN 0.484 nan 8.240 nan 0.000 0.531 19 W N 2.217 123.323 121.300 -0.324 0.000 3.062 19 W HA 0.596 5.256 4.660 0.000 0.000 0.336 19 W C -1.545 174.700 176.519 -0.457 0.000 1.224 19 W CA -0.822 56.379 57.345 -0.240 0.000 1.159 19 W CB 1.404 30.806 29.460 -0.097 0.000 1.454 19 W HN 0.519 nan 8.180 nan 0.000 0.569 20 Y N 0.374 120.853 120.300 0.297 0.000 2.442 20 Y HA 0.440 4.990 4.550 0.000 0.000 0.344 20 Y C 0.112 176.117 175.900 0.175 0.000 0.976 20 Y CA -1.233 56.968 58.100 0.168 0.000 1.040 20 Y CB 2.212 40.727 38.460 0.091 0.000 1.228 20 Y HN 0.065 nan 8.280 nan 0.000 0.451 21 S N 3.622 119.474 115.700 0.253 0.000 2.400 21 S HA 0.221 4.692 4.470 0.000 0.000 0.295 21 S C 0.809 175.523 174.600 0.190 0.000 1.113 21 S CA -0.423 57.886 58.200 0.183 0.000 1.064 21 S CB 0.198 63.485 63.200 0.144 0.000 0.990 21 S HN 0.717 nan 8.310 nan 0.000 0.502 22 L N 2.571 123.911 121.223 0.195 0.000 2.189 22 L HA 0.347 4.687 4.340 0.000 0.000 0.199 22 L C 0.878 177.918 176.870 0.284 0.000 1.074 22 L CA 0.589 55.566 54.840 0.229 0.000 0.783 22 L CB -0.054 42.072 42.059 0.110 0.000 0.955 22 L HN 0.648 nan 8.230 nan 0.000 0.460 23 A N -0.094 122.756 122.820 0.050 0.000 2.401 23 A HA 0.741 5.061 4.320 0.000 0.000 0.310 23 A C -1.030 176.598 177.584 0.074 0.000 1.075 23 A CA -0.514 51.544 52.037 0.035 0.000 0.746 23 A CB 1.645 20.595 19.000 -0.084 0.000 1.277 23 A HN 0.192 nan 8.150 nan 0.000 0.425 24 M N 1.234 120.991 119.600 0.261 0.000 2.326 24 M HA 0.636 5.116 4.480 0.000 0.000 0.292 24 M C -0.314 176.135 176.300 0.248 0.000 1.081 24 M CA -0.168 55.289 55.300 0.262 0.000 0.919 24 M CB 2.426 35.161 32.600 0.224 0.000 1.634 24 M HN 0.877 nan 8.290 nan 0.000 0.451 25 A N 2.264 125.217 122.820 0.221 0.000 2.384 25 A HA 1.063 5.383 4.320 0.000 0.000 0.312 25 A C -1.215 176.381 177.584 0.021 0.000 1.113 25 A CA -0.625 51.448 52.037 0.061 0.000 0.779 25 A CB 1.647 20.603 19.000 -0.073 0.000 1.307 25 A HN 1.038 nan 8.150 nan 0.000 0.436 26 A N -0.268 122.553 122.820 0.001 0.000 2.589 26 A HA 0.603 4.923 4.320 0.000 0.000 0.296 26 A C 0.586 178.182 177.584 0.020 0.000 1.062 26 A CA 0.293 52.334 52.037 0.007 0.000 0.686 26 A CB 0.532 19.547 19.000 0.025 0.000 1.282 26 A HN 1.986 nan 8.150 nan 0.000 0.404 27 S N 0.078 115.796 115.700 0.029 0.000 2.453 27 S HA 0.029 4.500 4.470 0.000 0.000 0.231 27 S C 0.239 174.941 174.600 0.169 0.000 1.005 27 S CA 1.558 59.807 58.200 0.081 0.000 0.949 27 S CB -0.087 63.146 63.200 0.054 0.000 0.774 27 S HN 0.716 nan 8.310 nan 0.000 0.510 28 D N -0.150 120.305 120.400 0.093 0.000 2.492 28 D HA 0.454 5.094 4.640 0.000 0.000 0.248 28 D C 0.834 177.166 176.300 0.053 0.000 1.101 28 D CA -0.706 53.334 54.000 0.066 0.000 0.840 28 D CB 1.038 41.858 40.800 0.032 0.000 1.209 28 D HN 0.076 nan 8.370 nan 0.000 0.524 29 I N 1.732 122.330 120.570 0.048 0.000 2.248 29 I HA -0.315 3.855 4.170 0.000 0.000 0.248 29 I C 2.054 178.187 176.117 0.027 0.000 1.107 29 I CA 1.347 62.670 61.300 0.039 0.000 1.373 29 I CB -0.175 37.840 38.000 0.024 0.000 1.055 29 I HN 0.410 nan 8.210 nan 0.000 0.418 30 S N 0.734 116.445 115.700 0.019 0.000 2.469 30 S HA -0.077 4.393 4.470 0.000 0.000 0.238 30 S C 1.826 176.440 174.600 0.024 0.000 0.998 30 S CA 0.739 58.949 58.200 0.018 0.000 0.957 30 S CB -0.611 62.595 63.200 0.011 0.000 0.764 30 S HN 0.445 nan 8.310 nan 0.000 0.514 31 L N -0.659 120.580 121.223 0.027 0.000 2.156 31 L HA 0.106 4.446 4.340 0.000 0.000 0.208 31 L C 2.027 178.915 176.870 0.029 0.000 1.095 31 L CA 0.637 55.493 54.840 0.026 0.000 0.770 31 L CB -0.221 41.853 42.059 0.025 0.000 0.914 31 L HN 0.309 nan 8.230 nan 0.000 0.439 32 L N -1.530 119.714 121.223 0.036 0.000 2.609 32 L HA 0.192 4.532 4.340 0.000 0.000 0.230 32 L C 0.398 177.297 176.870 0.049 0.000 1.064 32 L CA 0.423 55.291 54.840 0.046 0.000 0.873 32 L CB -0.166 41.926 42.059 0.054 0.000 1.139 32 L HN -0.011 nan 8.230 nan 0.000 0.490 33 D N 1.496 121.918 120.400 0.037 0.000 2.531 33 D HA 0.364 5.005 4.640 0.000 0.000 0.239 33 D C 0.511 176.830 176.300 0.032 0.000 1.144 33 D CA 1.271 55.289 54.000 0.029 0.000 0.869 33 D CB 0.352 41.164 40.800 0.021 0.000 1.160 33 D HN 0.438 nan 8.370 nan 0.000 0.484 34 A N 3.581 126.416 122.820 0.025 0.000 2.435 34 A HA -0.188 4.132 4.320 0.000 0.000 0.686 34 A C 0.813 178.418 177.584 0.035 0.000 0.138 34 A CA 0.300 52.346 52.037 0.016 0.000 0.025 34 A CB -0.639 18.371 19.000 0.017 0.000 3.974 34 A HN 0.645 nan 8.150 nan 0.000 0.548 35 Q N 0.485 120.285 119.800 0.000 0.000 2.466 35 Q HA -0.009 4.331 4.340 0.000 0.000 0.210 35 Q C 1.887 177.960 176.000 0.121 0.000 0.961 35 Q CA 1.180 57.012 55.803 0.048 0.000 0.953 35 Q CB -0.071 28.624 28.738 -0.073 0.000 1.011 35 Q HN 1.368 nan 8.270 nan 0.000 0.516 36 S N -1.499 114.269 115.700 0.113 0.000 2.535 36 S HA 0.253 4.723 4.470 0.000 0.000 0.214 36 S C 0.754 175.430 174.600 0.126 0.000 0.980 36 S CA 0.053 58.370 58.200 0.195 0.000 0.907 36 S CB 0.264 63.576 63.200 0.186 0.000 0.790 36 S HN 0.294 nan 8.310 nan 0.000 0.510 37 A N 3.441 126.313 122.820 0.087 0.000 2.483 37 A HA 0.539 4.860 4.320 0.000 0.000 0.238 37 A C -2.137 175.475 177.584 0.047 0.000 1.070 37 A CA -1.231 50.841 52.037 0.058 0.000 0.770 37 A CB -0.244 18.783 19.000 0.046 0.000 1.008 37 A HN 0.486 nan 8.150 nan 0.000 0.497 38 P HA 0.313 nan 4.420 nan 0.000 0.274 38 P C 0.312 177.617 177.300 0.008 0.000 1.237 38 P CA -0.076 63.038 63.100 0.023 0.000 0.793 38 P CB 0.599 32.314 31.700 0.024 0.000 0.977 39 L N -2.381 118.840 121.223 -0.003 0.000 4.696 39 L HA -0.226 4.114 4.340 0.000 0.000 0.425 39 L C 1.042 177.882 176.870 -0.051 0.000 1.115 39 L CA 0.562 55.394 54.840 -0.013 0.000 0.996 39 L CB -1.556 40.504 42.059 0.002 0.000 2.077 39 L HN 0.507 nan 8.230 nan 0.000 0.792 40 R N 1.493 121.941 120.500 -0.087 0.000 2.721 40 R HA 0.332 4.672 4.340 0.000 0.000 0.296 40 R C 0.579 176.577 176.300 -0.503 0.000 1.174 40 R CA -0.016 55.962 56.100 -0.203 0.000 1.129 40 R CB 0.234 30.476 30.300 -0.096 0.000 1.316 40 R HN 0.333 nan 8.270 nan 0.000 0.571 41 V N -1.194 118.521 119.914 -0.332 0.000 3.096 41 V HA 0.229 4.349 4.120 0.000 0.000 0.306 41 V C -0.626 175.174 176.094 -0.489 0.000 1.088 41 V CA -0.415 61.691 62.300 -0.324 0.000 1.129 41 V CB 0.431 32.207 31.823 -0.078 0.000 1.014 41 V HN 0.142 nan 8.190 nan 0.000 0.486 42 Y N 1.688 122.005 120.300 0.028 0.000 2.555 42 Y HA 0.556 5.106 4.550 0.000 0.000 0.326 42 Y C 0.250 176.151 175.900 0.001 0.000 0.984 42 Y CA -0.956 57.137 58.100 -0.012 0.000 1.298 42 Y CB 1.196 39.623 38.460 -0.055 0.000 1.094 42 Y HN 0.552 nan 8.280 nan 0.000 0.500 43 V N 3.774 123.770 119.914 0.137 0.000 2.694 43 V HA -0.088 4.032 4.120 0.000 0.000 0.306 43 V C 0.762 176.880 176.094 0.040 0.000 1.054 43 V CA 0.944 63.287 62.300 0.071 0.000 1.161 43 V CB 0.999 32.863 31.823 0.068 0.000 0.916 43 V HN 0.885 nan 8.190 nan 0.000 0.490 44 E N 2.436 122.636 120.200 -0.000 0.000 2.182 44 E HA 0.233 4.583 4.350 0.000 0.000 0.195 44 E C 0.410 176.985 176.600 -0.040 0.000 0.933 44 E CA 0.013 56.384 56.400 -0.048 0.000 0.940 44 E CB 0.661 30.342 29.700 -0.032 0.000 0.945 44 E HN 0.761 nan 8.360 nan 0.000 0.477 45 E N 0.446 120.645 120.200 -0.002 0.000 2.356 45 E HA 0.318 4.668 4.350 0.000 0.000 0.275 45 E C -1.771 174.851 176.600 0.036 0.000 0.904 45 E CA -0.640 55.790 56.400 0.051 0.000 0.757 45 E CB 1.794 31.496 29.700 0.003 0.000 1.232 45 E HN -0.106 nan 8.360 nan 0.000 0.442 46 L N 3.749 125.047 121.223 0.124 0.000 2.280 46 L HA 0.379 4.719 4.340 0.000 0.000 0.287 46 L C -0.773 176.099 176.870 0.004 0.000 1.023 46 L CA -0.274 54.555 54.840 -0.020 0.000 0.819 46 L CB 1.005 42.999 42.059 -0.109 0.000 1.212 46 L HN 0.358 nan 8.230 nan 0.000 0.420 47 K N 5.931 126.298 120.400 -0.055 0.000 2.626 47 K HA 0.423 4.743 4.320 0.000 0.000 0.223 47 K C -2.670 173.893 176.600 -0.063 0.000 0.992 47 K CA -1.545 54.719 56.287 -0.039 0.000 1.024 47 K CB 1.796 34.277 32.500 -0.031 0.000 1.225 47 K HN 0.265 nan 8.250 nan 0.000 0.498 48 P HA 0.021 nan 4.420 nan 0.000 0.275 48 P C -0.042 177.241 177.300 -0.027 0.000 1.270 48 P CA 0.002 63.069 63.100 -0.055 0.000 0.791 48 P CB 0.549 32.228 31.700 -0.035 0.000 1.089 49 T N -5.582 108.964 114.554 -0.012 0.000 2.907 49 T HA 0.423 4.773 4.350 0.000 0.000 0.292 49 T C -2.120 172.582 174.700 0.004 0.000 1.043 49 T CA -2.238 59.858 62.100 -0.005 0.000 1.003 49 T CB 1.457 70.323 68.868 -0.004 0.000 1.084 49 T HN 0.107 nan 8.240 nan 0.000 0.483 50 P HA -0.129 nan 4.420 nan 0.000 0.217 50 P C 0.887 178.192 177.300 0.008 0.000 1.151 50 P CA 1.273 64.375 63.100 0.003 0.000 0.849 50 P CB 0.103 31.802 31.700 -0.000 0.000 0.787 51 E N -1.399 118.808 120.200 0.010 0.000 2.494 51 E HA 0.160 4.510 4.350 0.000 0.000 0.193 51 E C 1.600 178.216 176.600 0.025 0.000 1.074 51 E CA 0.706 57.114 56.400 0.014 0.000 0.867 51 E CB -0.821 28.887 29.700 0.012 0.000 0.924 51 E HN 0.367 nan 8.360 nan 0.000 0.502 52 G N 1.021 109.840 108.800 0.032 0.000 2.195 52 G HA2 -0.211 3.749 3.960 0.000 0.000 0.224 52 G HA3 -0.211 3.749 3.960 0.000 0.000 0.224 52 G C 0.039 174.995 174.900 0.093 0.000 0.990 52 G CA 0.002 45.136 45.100 0.057 0.000 0.639 52 G HN 0.269 nan 8.290 nan 0.000 0.514 53 D N -0.335 120.104 120.400 0.065 0.000 2.377 53 D HA 0.613 5.253 4.640 0.000 0.000 0.245 53 D C 0.229 176.533 176.300 0.006 0.000 1.196 53 D CA 0.119 54.161 54.000 0.070 0.000 0.962 53 D CB 1.508 42.330 40.800 0.037 0.000 1.127 53 D HN 0.394 nan 8.370 nan 0.000 0.471 54 L N 0.470 121.651 121.223 -0.070 0.000 2.439 54 L HA 0.309 4.649 4.340 0.000 0.000 0.270 54 L C -0.976 175.771 176.870 -0.204 0.000 0.972 54 L CA -0.444 54.268 54.840 -0.213 0.000 0.836 54 L CB 1.726 43.474 42.059 -0.518 0.000 1.255 54 L HN 0.321 nan 8.230 nan 0.000 0.404 55 E N 6.529 126.632 120.200 -0.162 0.000 2.145 55 E HA 0.448 4.798 4.350 0.000 0.000 0.270 55 E C -1.365 175.145 176.600 -0.151 0.000 0.906 55 E CA -0.788 55.533 56.400 -0.131 0.000 0.761 55 E CB 1.564 31.216 29.700 -0.079 0.000 1.116 55 E HN 0.716 nan 8.360 nan 0.000 0.408 56 I N 3.693 124.166 120.570 -0.162 0.000 2.378 56 I HA 0.401 4.571 4.170 0.000 0.000 0.291 56 I C -1.615 174.442 176.117 -0.101 0.000 0.992 56 I CA -1.031 60.169 61.300 -0.167 0.000 1.154 56 I CB 0.887 38.740 38.000 -0.245 0.000 1.315 56 I HN 0.505 nan 8.210 nan 0.000 0.448 57 L N 7.498 128.676 121.223 -0.075 0.000 2.325 57 L HA 0.749 5.089 4.340 0.000 0.000 0.278 57 L C -0.442 176.411 176.870 -0.028 0.000 1.023 57 L CA -0.530 54.284 54.840 -0.043 0.000 0.811 57 L CB 1.579 43.619 42.059 -0.032 0.000 1.249 57 L HN 0.712 nan 8.230 nan 0.000 0.431 58 L N 0.161 121.381 121.223 -0.005 0.000 2.801 58 L HA 0.696 5.036 4.340 0.000 0.000 0.264 58 L C -1.156 175.749 176.870 0.059 0.000 1.086 58 L CA -0.872 53.986 54.840 0.030 0.000 0.920 58 L CB 1.512 43.589 42.059 0.030 0.000 1.529 58 L HN 0.482 nan 8.230 nan 0.000 0.399 59 Q N -0.059 119.817 119.800 0.128 0.000 2.301 59 Q HA 0.744 5.084 4.340 0.000 0.000 0.267 59 Q C -1.183 174.947 176.000 0.217 0.000 1.035 59 Q CA -0.850 55.057 55.803 0.173 0.000 0.856 59 Q CB 2.644 31.510 28.738 0.215 0.000 1.337 59 Q HN 0.442 nan 8.270 nan 0.000 0.450 60 K N 0.876 121.383 120.400 0.179 0.000 2.469 60 K HA 0.274 4.594 4.320 0.000 0.000 0.254 60 K C -1.638 175.112 176.600 0.250 0.000 0.939 60 K CA -0.688 55.713 56.287 0.190 0.000 0.812 60 K CB 1.738 34.287 32.500 0.081 0.000 1.301 60 K HN 0.688 nan 8.250 nan 0.000 0.433 61 W N 5.614 127.003 121.300 0.149 0.000 2.416 61 W HA 0.123 4.783 4.660 0.000 0.000 0.318 61 W C 0.125 176.684 176.519 0.067 0.000 1.150 61 W CA 0.127 57.537 57.345 0.108 0.000 1.392 61 W CB 0.722 30.260 29.460 0.131 0.000 1.311 61 W HN 0.789 nan 8.180 nan 0.000 0.436 62 E N 3.260 123.399 120.200 -0.103 0.000 2.587 62 E HA -0.072 4.278 4.350 0.000 0.000 0.260 62 E C 1.113 177.657 176.600 -0.093 0.000 0.928 62 E CA -0.251 56.129 56.400 -0.034 0.000 1.084 62 E CB -0.189 29.481 29.700 -0.050 0.000 2.100 62 E HN 0.464 nan 8.360 nan 0.000 0.551 63 N N 1.848 120.442 118.700 -0.177 0.000 2.267 63 N HA -0.081 4.660 4.740 0.000 0.000 0.269 63 N C -0.090 175.172 175.510 -0.413 0.000 1.287 63 N CA 0.261 53.203 53.050 -0.181 0.000 0.916 63 N CB 0.156 38.568 38.487 -0.127 0.000 1.052 63 N HN -0.108 nan 8.380 nan 0.000 0.496 64 D N -0.199 120.037 120.400 -0.275 0.000 2.504 64 D HA 0.141 4.781 4.640 0.000 0.000 0.243 64 D C -0.331 175.640 176.300 -0.549 0.000 1.203 64 D CA 0.426 54.237 54.000 -0.314 0.000 0.847 64 D CB -0.171 40.624 40.800 -0.009 0.000 0.973 64 D HN 0.420 nan 8.370 nan 0.000 0.490 65 E N -0.630 119.131 120.200 -0.730 0.000 2.392 65 E HA 0.259 4.610 4.350 0.000 0.000 0.269 65 E C -0.691 175.438 176.600 -0.784 0.000 0.924 65 E CA -0.963 55.044 56.400 -0.655 0.000 0.784 65 E CB 1.825 31.338 29.700 -0.310 0.000 1.292 65 E HN -0.076 nan 8.360 nan 0.000 0.447 66 c N 2.178 120.512 118.600 -0.443 0.000 2.305 66 c HA 0.505 5.075 4.570 0.000 0.000 0.378 66 c C 0.634 174.676 174.090 -0.080 0.000 1.047 66 c CA -0.297 55.945 56.329 -0.145 0.000 1.385 66 c CB -2.314 40.238 42.510 0.070 0.000 1.825 66 c HN 0.614 nan 8.230 nan 0.000 0.508 67 A N 5.062 127.827 122.820 -0.091 0.000 2.407 67 A HA 0.406 4.727 4.320 0.000 0.000 0.248 67 A C -0.055 177.531 177.584 0.004 0.000 1.082 67 A CA 0.083 52.090 52.037 -0.051 0.000 0.785 67 A CB 0.298 19.262 19.000 -0.060 0.000 1.020 67 A HN 0.908 nan 8.150 nan 0.000 0.489 68 Q N 0.915 120.713 119.800 -0.002 0.000 2.312 68 Q HA 0.433 4.773 4.340 0.000 0.000 0.263 68 Q C -0.895 175.106 176.000 0.001 0.000 0.995 68 Q CA -0.656 55.153 55.803 0.011 0.000 0.853 68 Q CB 1.100 29.841 28.738 0.005 0.000 1.300 68 Q HN 0.760 nan 8.270 nan 0.000 0.448 69 K N 2.356 122.758 120.400 0.005 0.000 2.313 69 K HA 0.513 4.834 4.320 0.000 0.000 0.235 69 K C -0.837 175.755 176.600 -0.014 0.000 1.035 69 K CA -0.958 55.326 56.287 -0.005 0.000 0.868 69 K CB 1.620 34.119 32.500 -0.002 0.000 1.232 69 K HN 0.342 nan 8.250 nan 0.000 0.459 70 K N 2.063 122.452 120.400 -0.020 0.000 2.740 70 K HA 0.281 4.601 4.320 0.000 0.000 0.246 70 K C -1.302 175.278 176.600 -0.035 0.000 1.021 70 K CA -0.344 55.925 56.287 -0.031 0.000 1.021 70 K CB 0.613 33.097 32.500 -0.028 0.000 1.233 70 K HN 0.530 nan 8.250 nan 0.000 0.497 71 I N 4.284 124.825 120.570 -0.047 0.000 2.428 71 I HA 0.233 4.403 4.170 0.000 0.000 0.289 71 I C 0.143 176.221 176.117 -0.066 0.000 1.019 71 I CA -0.500 60.770 61.300 -0.049 0.000 1.351 71 I CB 0.942 38.910 38.000 -0.053 0.000 1.412 71 I HN 0.424 nan 8.210 nan 0.000 0.513 72 I N 5.959 126.501 120.570 -0.047 0.000 2.336 72 I HA 0.476 4.646 4.170 0.000 0.000 0.292 72 I C -0.004 176.092 176.117 -0.035 0.000 0.991 72 I CA 0.089 61.360 61.300 -0.048 0.000 1.227 72 I CB 1.510 39.494 38.000 -0.027 0.000 1.366 72 I HN 0.621 nan 8.210 nan 0.000 0.466 73 A N 6.514 129.301 122.820 -0.055 0.000 2.293 73 A HA 0.487 4.807 4.320 0.000 0.000 0.312 73 A C -0.273 177.373 177.584 0.103 0.000 1.309 73 A CA -0.609 51.429 52.037 0.002 0.000 0.839 73 A CB 0.145 19.076 19.000 -0.115 0.000 1.155 73 A HN 0.675 nan 8.150 nan 0.000 0.501 74 E N 2.070 122.340 120.200 0.118 0.000 2.344 74 E HA 0.148 4.499 4.350 0.000 0.000 0.270 74 E C 0.162 176.869 176.600 0.178 0.000 1.021 74 E CA -0.216 56.255 56.400 0.119 0.000 0.887 74 E CB 1.016 30.754 29.700 0.064 0.000 0.997 74 E HN 0.732 nan 8.360 nan 0.000 0.429 75 K N 1.248 121.745 120.400 0.162 0.000 2.230 75 K HA 0.183 4.503 4.320 0.000 0.000 0.253 75 K C 0.112 176.696 176.600 -0.027 0.000 1.008 75 K CA -0.269 56.059 56.287 0.068 0.000 0.910 75 K CB 0.806 33.347 32.500 0.068 0.000 0.994 75 K HN 0.528 nan 8.250 nan 0.000 0.495 76 T N -1.970 112.514 114.554 -0.118 0.000 2.604 76 T HA 0.290 4.641 4.350 0.000 0.000 0.267 76 T C 0.785 175.431 174.700 -0.090 0.000 0.923 76 T CA -0.959 61.086 62.100 -0.092 0.000 1.077 76 T CB 0.769 69.573 68.868 -0.107 0.000 1.392 76 T HN 0.524 nan 8.240 nan 0.000 0.531 77 K N -0.464 119.892 120.400 -0.072 0.000 2.152 77 K HA 0.040 4.361 4.320 0.000 0.000 0.206 77 K C 0.206 176.756 176.600 -0.083 0.000 1.048 77 K CA 1.058 57.308 56.287 -0.062 0.000 0.933 77 K CB -0.472 32.001 32.500 -0.045 0.000 0.721 77 K HN 0.448 nan 8.250 nan 0.000 0.447 78 I N 1.153 121.650 120.570 -0.121 0.000 2.331 78 I HA 0.091 4.261 4.170 0.000 0.000 0.292 78 I C -1.794 174.177 176.117 -0.244 0.000 0.998 78 I CA -2.364 58.848 61.300 -0.146 0.000 1.267 78 I CB 1.318 39.238 38.000 -0.135 0.000 1.386 78 I HN -0.140 nan 8.210 nan 0.000 0.476 79 P HA -0.100 nan 4.420 nan 0.000 0.220 79 P C 0.988 178.075 177.300 -0.355 0.000 1.148 79 P CA 0.938 63.915 63.100 -0.205 0.000 0.803 79 P CB 0.337 31.997 31.700 -0.065 0.000 0.782 80 A N -1.465 121.188 122.820 -0.278 0.000 2.220 80 A HA 0.204 4.524 4.320 0.000 0.000 0.211 80 A C 0.722 178.153 177.584 -0.255 0.000 1.176 80 A CA 0.355 52.303 52.037 -0.149 0.000 0.834 80 A CB -0.021 18.970 19.000 -0.015 0.000 0.868 80 A HN 0.026 nan 8.150 nan 0.000 0.488 81 V N 0.714 120.331 119.914 -0.494 0.000 2.459 81 V HA 0.578 4.698 4.120 0.000 0.000 0.295 81 V C -1.066 174.693 176.094 -0.558 0.000 1.029 81 V CA -0.486 61.626 62.300 -0.314 0.000 0.874 81 V CB 0.953 32.694 31.823 -0.138 0.000 0.985 81 V HN 0.307 nan 8.190 nan 0.000 0.438 82 F N 2.557 122.512 119.950 0.008 0.000 2.561 82 F HA 0.680 5.207 4.527 0.000 0.000 0.321 82 F C 0.023 175.825 175.800 0.003 0.000 1.065 82 F CA -1.117 56.881 58.000 -0.003 0.000 0.934 82 F CB 1.928 40.914 39.000 -0.023 0.000 1.215 82 F HN 0.353 nan 8.300 nan 0.000 0.471 83 K N 3.263 123.766 120.400 0.171 0.000 2.183 83 K HA 0.784 5.104 4.320 0.000 0.000 0.274 83 K C -1.135 175.519 176.600 0.089 0.000 1.009 83 K CA -0.267 56.080 56.287 0.099 0.000 0.888 83 K CB 0.858 33.393 32.500 0.058 0.000 1.078 83 K HN 0.693 nan 8.250 nan 0.000 0.459 84 I N -1.210 119.401 120.570 0.068 0.000 3.264 84 I HA 0.610 4.780 4.170 0.000 0.000 0.315 84 I C -1.108 175.030 176.117 0.034 0.000 1.154 84 I CA -0.829 60.497 61.300 0.044 0.000 0.962 84 I CB 2.459 40.482 38.000 0.039 0.000 1.265 84 I HN 0.564 nan 8.210 nan 0.000 0.463 85 D N 1.943 122.357 120.400 0.024 0.000 2.997 85 D HA 0.649 5.290 4.640 0.000 0.000 0.362 85 D C -1.033 175.277 176.300 0.017 0.000 1.298 85 D CA -0.001 54.011 54.000 0.021 0.000 0.756 85 D CB 0.885 41.695 40.800 0.016 0.000 1.216 85 D HN 0.942 nan 8.370 nan 0.000 0.496 86 A N 0.544 123.376 122.820 0.020 0.000 2.435 86 A HA 0.673 4.993 4.320 0.000 0.000 0.304 86 A C 0.557 178.156 177.584 0.023 0.000 1.064 86 A CA -0.572 51.475 52.037 0.017 0.000 0.727 86 A CB 0.872 19.878 19.000 0.011 0.000 1.284 86 A HN 0.370 nan 8.150 nan 0.000 0.415 87 L N 0.823 122.058 121.223 0.020 0.000 4.232 87 L HA -0.296 4.044 4.340 0.000 0.000 0.415 87 L C 0.657 177.541 176.870 0.023 0.000 1.168 87 L CA 0.787 55.641 54.840 0.022 0.000 0.966 87 L CB -2.239 39.835 42.059 0.026 0.000 2.052 87 L HN 1.082 nan 8.230 nan 0.000 0.887 88 N N -0.605 118.108 118.700 0.022 0.000 2.741 88 N HA -0.151 4.589 4.740 0.000 0.000 0.250 88 N C 0.158 175.684 175.510 0.026 0.000 1.115 88 N CA 1.044 54.107 53.050 0.022 0.000 0.724 88 N CB -0.029 38.470 38.487 0.019 0.000 1.090 88 N HN 0.561 nan 8.380 nan 0.000 0.558 89 E N 0.181 120.401 120.200 0.032 0.000 2.232 89 E HA 0.329 4.679 4.350 0.000 0.000 0.264 89 E C 0.801 177.426 176.600 0.042 0.000 0.973 89 E CA -0.411 56.014 56.400 0.041 0.000 0.849 89 E CB 1.005 30.738 29.700 0.056 0.000 1.198 89 E HN 0.456 nan 8.360 nan 0.000 0.407 90 N N -0.784 117.944 118.700 0.048 0.000 1.986 90 N HA 0.024 4.764 4.740 0.000 0.000 0.227 90 N C -0.520 175.026 175.510 0.060 0.000 1.387 90 N CA -0.081 52.997 53.050 0.047 0.000 0.810 90 N CB 0.808 39.316 38.487 0.034 0.000 1.140 90 N HN 0.077 nan 8.380 nan 0.000 0.504 91 K N 0.799 121.243 120.400 0.074 0.000 2.378 91 K HA 0.536 4.856 4.320 0.000 0.000 0.252 91 K C -1.322 175.363 176.600 0.141 0.000 0.931 91 K CA -0.657 55.686 56.287 0.094 0.000 0.794 91 K CB 3.336 35.878 32.500 0.069 0.000 1.181 91 K HN -0.131 nan 8.250 nan 0.000 0.425 92 V N 4.657 124.692 119.914 0.202 0.000 2.409 92 V HA 0.300 4.421 4.120 0.000 0.000 0.290 92 V C -0.796 175.509 176.094 0.351 0.000 1.017 92 V CA -0.938 61.532 62.300 0.282 0.000 0.841 92 V CB 1.456 33.413 31.823 0.224 0.000 1.003 92 V HN 0.471 nan 8.190 nan 0.000 0.426 93 L N 5.968 127.371 121.223 0.299 0.000 2.272 93 L HA 0.553 4.893 4.340 0.000 0.000 0.289 93 L C -0.005 177.039 176.870 0.290 0.000 1.032 93 L CA -0.532 54.452 54.840 0.239 0.000 0.810 93 L CB 1.476 43.618 42.059 0.139 0.000 1.205 93 L HN 0.315 nan 8.230 nan 0.000 0.422 94 V N 5.077 125.154 119.914 0.272 0.000 2.368 94 V HA 0.125 4.245 4.120 0.000 0.000 0.266 94 V C 1.228 177.406 176.094 0.140 0.000 1.045 94 V CA -0.360 62.068 62.300 0.213 0.000 0.899 94 V CB 1.497 33.437 31.823 0.195 0.000 1.006 94 V HN 0.571 nan 8.190 nan 0.000 0.470 95 L N 2.944 124.250 121.223 0.138 0.000 2.084 95 L HA 0.290 4.630 4.340 0.000 0.000 0.202 95 L C 0.745 177.670 176.870 0.092 0.000 1.074 95 L CA 1.510 56.416 54.840 0.110 0.000 0.757 95 L CB -0.374 41.762 42.059 0.128 0.000 0.918 95 L HN 0.846 nan 8.230 nan 0.000 0.444 96 D N -3.097 117.364 120.400 0.101 0.000 2.648 96 D HA 0.474 5.114 4.640 0.000 0.000 0.244 96 D C -1.184 175.062 176.300 -0.088 0.000 1.244 96 D CA -0.226 53.811 54.000 0.063 0.000 0.772 96 D CB 1.754 42.661 40.800 0.179 0.000 1.379 96 D HN -0.093 nan 8.370 nan 0.000 0.428 97 T N 0.407 114.754 114.554 -0.344 0.000 3.128 97 T HA 0.326 4.676 4.350 0.000 0.000 0.363 97 T C -1.233 172.971 174.700 -0.826 0.000 1.610 97 T CA -0.442 61.158 62.100 -0.834 0.000 1.126 97 T CB 0.923 69.419 68.868 -0.620 0.000 1.416 97 T HN 0.410 nan 8.240 nan 0.000 0.480 98 D N 2.202 122.134 120.400 -0.780 0.000 2.363 98 D HA 0.155 4.795 4.640 0.000 0.000 0.214 98 D C 0.807 177.006 176.300 -0.169 0.000 1.093 98 D CA 0.085 53.868 54.000 -0.360 0.000 0.837 98 D CB -0.268 40.531 40.800 -0.003 0.000 0.948 98 D HN 0.649 nan 8.370 nan 0.000 0.507 99 Y N 0.028 120.319 120.300 -0.015 0.000 2.865 99 Y HA -0.397 4.153 4.550 0.000 0.000 0.480 99 Y C 1.634 177.611 175.900 0.128 0.000 1.252 99 Y CA 1.669 59.838 58.100 0.114 0.000 2.596 99 Y CB -1.581 36.922 38.460 0.070 0.000 0.917 99 Y HN 0.182 nan 8.280 nan 0.000 0.522 100 K N 0.167 120.687 120.400 0.200 0.000 2.137 100 K HA 0.121 4.441 4.320 0.000 0.000 0.202 100 K C 1.617 178.242 176.600 0.042 0.000 1.052 100 K CA 1.439 57.786 56.287 0.099 0.000 0.961 100 K CB 0.050 32.608 32.500 0.097 0.000 0.741 100 K HN 0.342 nan 8.250 nan 0.000 0.452 101 K N -0.465 120.010 120.400 0.125 0.000 2.313 101 K HA 0.131 4.452 4.320 0.000 0.000 0.215 101 K C -0.022 176.764 176.600 0.310 0.000 1.109 101 K CA 0.113 56.506 56.287 0.176 0.000 0.895 101 K CB 0.346 33.005 32.500 0.266 0.000 1.234 101 K HN 0.085 nan 8.250 nan 0.000 0.463 102 Y N -0.275 120.198 120.300 0.289 0.000 2.562 102 Y HA 0.729 5.279 4.550 0.000 0.000 0.343 102 Y C -1.198 174.942 175.900 0.400 0.000 1.025 102 Y CA -1.715 56.616 58.100 0.385 0.000 1.082 102 Y CB 1.075 39.644 38.460 0.182 0.000 1.264 102 Y HN -0.086 nan 8.280 nan 0.000 0.478 103 L N 3.467 124.805 121.223 0.192 0.000 2.436 103 L HA 0.618 4.959 4.340 0.000 0.000 0.268 103 L C -1.966 174.935 176.870 0.052 0.000 0.974 103 L CA -0.759 53.952 54.840 -0.216 0.000 0.826 103 L CB 1.776 43.340 42.059 -0.826 0.000 1.291 103 L HN 0.803 nan 8.230 nan 0.000 0.406 104 L N 5.997 127.289 121.223 0.115 0.000 2.298 104 L HA 0.572 4.912 4.340 0.000 0.000 0.284 104 L C -0.843 176.172 176.870 0.242 0.000 1.013 104 L CA -0.548 54.428 54.840 0.226 0.000 0.824 104 L CB 1.188 43.443 42.059 0.328 0.000 1.221 104 L HN 0.581 nan 8.230 nan 0.000 0.418 105 F N 1.995 121.978 119.950 0.054 0.000 2.629 105 F HA 0.854 5.381 4.527 0.000 0.000 0.316 105 F C -0.905 174.949 175.800 0.090 0.000 1.081 105 F CA -1.074 56.953 58.000 0.044 0.000 0.954 105 F CB 1.286 40.264 39.000 -0.036 0.000 1.337 105 F HN 0.312 nan 8.300 nan 0.000 0.474 106 c N 1.989 120.564 118.600 -0.043 0.000 2.848 106 c HA 0.821 5.391 4.570 0.000 0.000 0.317 106 c C -0.592 173.521 174.090 0.038 0.000 1.260 106 c CA -0.821 55.413 56.329 -0.158 0.000 1.656 106 c CB 1.967 44.461 42.510 -0.028 0.000 2.174 106 c HN 0.928 nan 8.230 nan 0.000 0.479 107 M N 1.900 121.497 119.600 -0.004 0.000 2.457 107 M HA 0.523 5.003 4.480 0.000 0.000 0.300 107 M C -0.907 175.421 176.300 0.047 0.000 1.141 107 M CA 0.014 55.367 55.300 0.088 0.000 0.901 107 M CB 2.160 34.832 32.600 0.119 0.000 1.687 107 M HN 0.916 nan 8.290 nan 0.000 0.449 108 E N 2.080 122.315 120.200 0.058 0.000 2.375 108 E HA 0.331 4.681 4.350 0.000 0.000 0.280 108 E C -1.901 174.722 176.600 0.039 0.000 0.972 108 E CA -1.004 55.419 56.400 0.038 0.000 0.782 108 E CB 1.607 31.326 29.700 0.031 0.000 1.229 108 E HN 0.553 nan 8.360 nan 0.000 0.439 109 N N 1.688 120.406 118.700 0.030 0.000 2.426 109 N HA 0.044 4.784 4.740 0.000 0.000 0.257 109 N C 0.777 176.300 175.510 0.022 0.000 1.002 109 N CA 0.408 53.474 53.050 0.026 0.000 0.942 109 N CB 1.749 40.250 38.487 0.022 0.000 1.112 109 N HN 0.658 nan 8.380 nan 0.000 0.499 110 S N 3.390 119.103 115.700 0.022 0.000 2.402 110 S HA -0.203 4.267 4.470 0.000 0.000 0.233 110 S C 1.850 176.458 174.600 0.013 0.000 1.030 110 S CA 1.343 59.553 58.200 0.016 0.000 1.003 110 S CB -0.208 63.002 63.200 0.015 0.000 0.813 110 S HN 0.589 nan 8.310 nan 0.000 0.477 111 A N 0.754 123.582 122.820 0.013 0.000 1.908 111 A HA 0.071 4.391 4.320 0.000 0.000 0.218 111 A C 1.379 178.969 177.584 0.010 0.000 1.181 111 A CA 1.721 53.765 52.037 0.011 0.000 0.627 111 A CB -0.369 18.638 19.000 0.011 0.000 0.818 111 A HN 0.590 nan 8.150 nan 0.000 0.445 112 E N -2.247 117.960 120.200 0.012 0.000 2.874 112 E HA 0.322 4.672 4.350 0.000 0.000 0.320 112 E C -2.389 174.219 176.600 0.013 0.000 1.141 112 E CA -1.686 54.721 56.400 0.011 0.000 0.774 112 E CB 1.089 30.795 29.700 0.011 0.000 1.542 112 E HN 0.058 nan 8.360 nan 0.000 0.380 113 P HA -0.204 nan 4.420 nan 0.000 0.215 113 P C 1.102 178.409 177.300 0.012 0.000 1.157 113 P CA 1.049 64.157 63.100 0.013 0.000 0.874 113 P CB 0.423 32.129 31.700 0.010 0.000 0.790 114 E N -0.723 119.485 120.200 0.012 0.000 2.085 114 E HA -0.218 4.132 4.350 0.000 0.000 0.194 114 E C 1.478 178.091 176.600 0.022 0.000 0.994 114 E CA 1.033 57.443 56.400 0.015 0.000 0.801 114 E CB -0.146 29.564 29.700 0.017 0.000 0.743 114 E HN 0.193 nan 8.360 nan 0.000 0.453 115 Q N -0.585 119.227 119.800 0.020 0.000 2.222 115 Q HA 0.063 4.404 4.340 0.000 0.000 0.206 115 Q C 0.708 176.720 176.000 0.021 0.000 0.877 115 Q CA 0.195 56.012 55.803 0.022 0.000 0.958 115 Q CB 0.934 29.681 28.738 0.016 0.000 1.075 115 Q HN 0.187 nan 8.270 nan 0.000 0.483 116 S N -1.945 113.766 115.700 0.019 0.000 2.728 116 S HA 0.133 4.603 4.470 0.000 0.000 0.257 116 S C 0.378 174.987 174.600 0.015 0.000 1.060 116 S CA -0.510 57.701 58.200 0.018 0.000 1.126 116 S CB 0.234 63.446 63.200 0.020 0.000 1.099 116 S HN 0.171 nan 8.310 nan 0.000 0.617 117 L N 3.434 124.663 121.223 0.010 0.000 2.584 117 L HA 0.473 4.813 4.340 0.000 0.000 0.272 117 L C -0.384 176.480 176.870 -0.010 0.000 1.195 117 L CA 0.216 55.054 54.840 -0.002 0.000 0.920 117 L CB 0.790 42.842 42.059 -0.011 0.000 1.173 117 L HN 0.204 nan 8.230 nan 0.000 0.489 118 V N 6.313 126.213 119.914 -0.024 0.000 2.638 118 V HA 0.570 4.690 4.120 0.000 0.000 0.306 118 V C -0.960 175.068 176.094 -0.110 0.000 1.052 118 V CA -0.429 61.845 62.300 -0.043 0.000 0.885 118 V CB 1.662 33.465 31.823 -0.033 0.000 0.999 118 V HN 0.958 nan 8.190 nan 0.000 0.424 119 c N 5.859 124.414 118.600 -0.074 0.000 2.498 119 c HA 0.692 5.262 4.570 0.000 0.000 0.316 119 c C -0.303 173.836 174.090 0.082 0.000 1.209 119 c CA -0.687 55.596 56.329 -0.076 0.000 1.518 119 c CB 1.460 43.983 42.510 0.022 0.000 2.147 119 c HN 0.919 nan 8.230 nan 0.000 0.483 120 Q N 0.455 120.124 119.800 -0.218 0.000 2.377 120 Q HA 0.499 4.839 4.340 0.000 0.000 0.271 120 Q C -1.026 174.701 176.000 -0.454 0.000 1.077 120 Q CA -0.404 55.253 55.803 -0.244 0.000 0.820 120 Q CB 2.426 31.035 28.738 -0.215 0.000 1.347 120 Q HN 0.846 nan 8.270 nan 0.000 0.444 121 C N 3.849 122.640 119.300 -0.849 0.000 2.273 121 C HA 0.571 5.031 4.460 0.000 0.000 0.328 121 C C -0.454 174.479 174.990 -0.094 0.000 1.275 121 C CA -0.389 58.275 59.018 -0.590 0.000 1.704 121 C CB -0.904 26.283 27.740 -0.922 0.000 2.326 121 C HN 0.696 nan 8.230 nan 0.000 0.517 122 L N 6.646 127.935 121.223 0.109 0.000 2.334 122 L HA 0.776 5.117 4.340 0.000 0.000 0.275 122 L C -0.133 177.047 176.870 0.517 0.000 1.036 122 L CA -0.444 54.570 54.840 0.291 0.000 0.807 122 L CB 1.829 43.994 42.059 0.175 0.000 1.231 122 L HN 0.630 nan 8.230 nan 0.000 0.438 123 V N -0.231 120.029 119.914 0.578 0.000 2.876 123 V HA 0.533 4.653 4.120 0.000 0.000 0.312 123 V C 0.496 176.796 176.094 0.343 0.000 1.085 123 V CA -0.964 61.606 62.300 0.450 0.000 0.945 123 V CB 2.063 34.045 31.823 0.265 0.000 1.017 123 V HN 0.664 nan 8.190 nan 0.000 0.428 124 R N 1.252 121.748 120.500 -0.006 0.000 2.090 124 R HA 0.099 4.439 4.340 0.000 0.000 0.228 124 R C 0.911 177.276 176.300 0.108 0.000 1.110 124 R CA 1.500 57.440 56.100 -0.268 0.000 0.973 124 R CB -0.333 29.724 30.300 -0.405 0.000 0.869 124 R HN 0.965 nan 8.270 nan 0.000 0.440 125 T N 0.132 114.709 114.554 0.038 0.000 2.888 125 T HA 0.348 4.698 4.350 0.000 0.000 0.284 125 T C -2.459 171.950 174.700 -0.485 0.000 1.017 125 T CA -2.096 59.924 62.100 -0.134 0.000 1.022 125 T CB 2.651 71.456 68.868 -0.106 0.000 1.013 125 T HN -0.059 nan 8.240 nan 0.000 0.465 126 P HA 0.212 nan 4.420 nan 0.000 0.237 126 P C -0.639 176.456 177.300 -0.340 0.000 1.723 126 P CA -0.096 62.487 63.100 -0.862 0.000 0.882 126 P CB -0.285 30.865 31.700 -0.916 0.000 1.810 127 E N -0.608 119.463 120.200 -0.215 0.000 2.266 127 E HA 0.313 4.663 4.350 0.000 0.000 0.268 127 E C -0.387 176.182 176.600 -0.051 0.000 0.879 127 E CA -1.414 54.923 56.400 -0.105 0.000 0.762 127 E CB 2.215 31.866 29.700 -0.082 0.000 1.199 127 E HN -0.193 nan 8.360 nan 0.000 0.422 128 V N 1.688 121.587 119.914 -0.025 0.000 2.720 128 V HA -0.113 4.007 4.120 0.000 0.000 0.307 128 V C 0.087 176.183 176.094 0.003 0.000 1.071 128 V CA 0.791 63.091 62.300 0.000 0.000 1.199 128 V CB 0.115 31.940 31.823 0.003 0.000 0.900 128 V HN 0.767 nan 8.190 nan 0.000 0.494 129 D N 2.492 122.901 120.400 0.015 0.000 2.404 129 D HA 0.276 4.916 4.640 0.000 0.000 0.267 129 D C 0.673 176.972 176.300 -0.001 0.000 1.194 129 D CA -0.481 53.527 54.000 0.012 0.000 0.910 129 D CB 0.805 41.625 40.800 0.033 0.000 1.090 129 D HN 0.516 nan 8.370 nan 0.000 0.511 130 D N 2.421 122.818 120.400 -0.004 0.000 2.182 130 D HA -0.194 4.446 4.640 0.000 0.000 0.201 130 D C 1.317 177.602 176.300 -0.025 0.000 0.986 130 D CA 0.941 54.936 54.000 -0.007 0.000 0.847 130 D CB 0.249 41.046 40.800 -0.004 0.000 0.942 130 D HN 0.637 nan 8.370 nan 0.000 0.467 131 E N 0.690 120.869 120.200 -0.035 0.000 2.147 131 E HA -0.202 4.148 4.350 0.000 0.000 0.199 131 E C 2.062 178.578 176.600 -0.141 0.000 1.005 131 E CA 1.468 57.829 56.400 -0.066 0.000 0.810 131 E CB -0.056 29.614 29.700 -0.050 0.000 0.736 131 E HN 0.300 nan 8.360 nan 0.000 0.460 132 A N 0.336 123.060 122.820 -0.160 0.000 1.874 132 A HA -0.091 4.229 4.320 0.000 0.000 0.214 132 A C 2.070 179.601 177.584 -0.089 0.000 1.189 132 A CA 0.810 52.687 52.037 -0.266 0.000 0.615 132 A CB -0.473 18.417 19.000 -0.183 0.000 0.830 132 A HN 0.112 nan 8.150 nan 0.000 0.443 133 L N 0.008 121.226 121.223 -0.009 0.000 2.129 133 L HA -0.209 4.131 4.340 0.000 0.000 0.212 133 L C 2.343 179.264 176.870 0.085 0.000 1.087 133 L CA 2.074 56.965 54.840 0.085 0.000 0.757 133 L CB -0.610 41.485 42.059 0.061 0.000 0.896 133 L HN 0.579 nan 8.230 nan 0.000 0.434 134 E N 0.165 120.374 120.200 0.014 0.000 2.047 134 E HA -0.224 4.126 4.350 0.000 0.000 0.191 134 E C 2.140 178.740 176.600 0.000 0.000 0.987 134 E CA 1.264 57.664 56.400 -0.001 0.000 0.799 134 E CB 0.073 29.759 29.700 -0.023 0.000 0.752 134 E HN 0.362 nan 8.360 nan 0.000 0.449 135 K N -0.597 119.786 120.400 -0.027 0.000 2.217 135 K HA -0.086 4.234 4.320 0.000 0.000 0.202 135 K C 1.826 178.474 176.600 0.079 0.000 1.051 135 K CA 0.702 56.979 56.287 -0.017 0.000 0.952 135 K CB -0.146 32.288 32.500 -0.110 0.000 0.736 135 K HN 0.115 nan 8.250 nan 0.000 0.453 136 F N 2.459 122.369 119.950 -0.067 0.000 2.134 136 F HA -0.202 4.325 4.527 0.000 0.000 0.299 136 F C 1.428 177.210 175.800 -0.030 0.000 1.097 136 F CA 1.498 59.481 58.000 -0.027 0.000 1.264 136 F CB -0.214 38.779 39.000 -0.013 0.000 1.001 136 F HN 0.018 nan 8.300 nan 0.000 0.479 137 D N 0.173 120.576 120.400 0.004 0.000 2.084 137 D HA -0.193 4.447 4.640 0.000 0.000 0.194 137 D C 2.196 178.428 176.300 -0.115 0.000 0.990 137 D CA 1.863 55.813 54.000 -0.084 0.000 0.826 137 D CB -0.304 40.481 40.800 -0.024 0.000 0.971 137 D HN 0.369 nan 8.370 nan 0.000 0.453 138 K N 0.627 120.987 120.400 -0.068 0.000 2.147 138 K HA 0.039 4.360 4.320 0.000 0.000 0.205 138 K C 2.106 178.656 176.600 -0.083 0.000 1.049 138 K CA 1.224 57.473 56.287 -0.062 0.000 0.936 138 K CB -0.132 32.349 32.500 -0.032 0.000 0.722 138 K HN 0.039 nan 8.250 nan 0.000 0.446 139 A N 1.497 124.256 122.820 -0.100 0.000 1.969 139 A HA -0.061 4.259 4.320 0.000 0.000 0.218 139 A C 1.984 179.455 177.584 -0.188 0.000 1.169 139 A CA 1.007 52.978 52.037 -0.111 0.000 0.635 139 A CB -0.251 18.709 19.000 -0.067 0.000 0.810 139 A HN 0.144 nan 8.150 nan 0.000 0.445 140 L N -0.725 120.321 121.223 -0.295 0.000 2.492 140 L HA 0.112 4.453 4.340 0.000 0.000 0.223 140 L C 1.996 178.747 176.870 -0.198 0.000 1.132 140 L CA 1.212 55.867 54.840 -0.309 0.000 0.850 140 L CB -0.794 40.998 42.059 -0.446 0.000 0.966 140 L HN 0.309 nan 8.230 nan 0.000 0.454 141 K N -0.012 120.297 120.400 -0.152 0.000 2.001 141 K HA -0.187 4.133 4.320 0.000 0.000 0.214 141 K C 2.040 178.581 176.600 -0.099 0.000 1.050 141 K CA 1.933 58.153 56.287 -0.111 0.000 0.934 141 K CB -0.247 32.204 32.500 -0.082 0.000 0.718 141 K HN 0.312 nan 8.250 nan 0.000 0.443 142 A N 0.468 123.236 122.820 -0.086 0.000 2.119 142 A HA 0.051 4.372 4.320 0.000 0.000 0.217 142 A C 0.599 178.133 177.584 -0.082 0.000 1.153 142 A CA 0.515 52.510 52.037 -0.071 0.000 0.692 142 A CB -0.281 18.687 19.000 -0.053 0.000 0.799 142 A HN 0.140 nan 8.150 nan 0.000 0.458 143 L N 0.999 122.157 121.223 -0.109 0.000 2.305 143 L HA 0.273 4.613 4.340 0.000 0.000 0.281 143 L C -2.128 174.657 176.870 -0.143 0.000 1.085 143 L CA -1.798 52.974 54.840 -0.114 0.000 0.813 143 L CB 0.993 42.973 42.059 -0.132 0.000 1.157 143 L HN 0.065 nan 8.230 nan 0.000 0.436 144 P HA 0.124 nan 4.420 nan 0.000 0.225 144 P C -0.706 176.440 177.300 -0.256 0.000 1.813 144 P CA -0.272 62.717 63.100 -0.186 0.000 1.013 144 P CB 0.233 31.890 31.700 -0.071 0.000 1.961 145 M N 1.689 121.116 119.600 -0.288 0.000 2.180 145 M HA 0.208 4.688 4.480 0.000 0.000 0.358 145 M C 0.717 176.795 176.300 -0.370 0.000 1.233 145 M CA -0.190 54.969 55.300 -0.234 0.000 1.114 145 M CB 0.165 32.665 32.600 -0.166 0.000 1.594 145 M HN 0.263 nan 8.290 nan 0.000 0.467 146 H N 1.354 120.407 119.070 -0.029 0.000 2.893 146 H HA 0.501 5.058 4.556 0.000 0.000 0.270 146 H C -0.450 174.867 175.328 -0.018 0.000 1.095 146 H CA -0.094 55.940 56.048 -0.023 0.000 1.186 146 H CB 1.105 30.857 29.762 -0.018 0.000 1.562 146 H HN 0.605 nan 8.280 nan 0.000 0.536 147 I N 0.257 120.866 120.570 0.065 0.000 2.619 147 I HA 0.438 4.608 4.170 0.000 0.000 0.292 147 I C -1.435 174.692 176.117 0.016 0.000 1.100 147 I CA -0.867 60.456 61.300 0.039 0.000 1.043 147 I CB 1.795 39.822 38.000 0.046 0.000 1.239 147 I HN -0.079 nan 8.210 nan 0.000 0.420 148 R N 7.011 127.514 120.500 0.006 0.000 2.533 148 R HA 0.707 5.047 4.340 0.000 0.000 0.288 148 R C -1.993 174.292 176.300 -0.026 0.000 1.039 148 R CA -0.587 55.517 56.100 0.007 0.000 0.909 148 R CB 1.664 31.961 30.300 -0.006 0.000 1.195 148 R HN 0.663 nan 8.270 nan 0.000 0.438 149 L N 1.706 122.909 121.223 -0.034 0.000 2.323 149 L HA 0.699 5.040 4.340 0.000 0.000 0.265 149 L C -0.627 176.071 176.870 -0.286 0.000 1.012 149 L CA -0.791 53.918 54.840 -0.218 0.000 0.820 149 L CB 2.383 44.284 42.059 -0.263 0.000 1.334 149 L HN 0.782 nan 8.230 nan 0.000 0.427 150 S N 0.081 115.434 115.700 -0.578 0.000 2.548 150 S HA 0.706 5.176 4.470 0.000 0.000 0.278 150 S C -1.273 173.043 174.600 -0.473 0.000 1.150 150 S CA -0.844 57.120 58.200 -0.394 0.000 0.907 150 S CB 0.883 64.030 63.200 -0.089 0.000 1.108 150 S HN 0.310 nan 8.310 nan 0.000 0.459 151 F N 1.729 121.704 119.950 0.041 0.000 2.538 151 F HA 0.635 5.162 4.527 0.000 0.000 0.325 151 F C 0.438 176.243 175.800 0.009 0.000 1.066 151 F CA -0.869 57.148 58.000 0.029 0.000 0.946 151 F CB 1.532 40.557 39.000 0.042 0.000 1.199 151 F HN 0.778 nan 8.300 nan 0.000 0.473 152 N N 0.789 119.593 118.700 0.173 0.000 2.489 152 N HA 0.451 5.191 4.740 0.000 0.000 0.284 152 N C -2.590 172.955 175.510 0.058 0.000 1.158 152 N CA -2.045 51.053 53.050 0.081 0.000 0.965 152 N CB 0.660 39.173 38.487 0.043 0.000 1.195 152 N HN 0.092 nan 8.380 nan 0.000 0.506 153 P HA -0.171 nan 4.420 nan 0.000 0.215 153 P C 0.918 178.204 177.300 -0.024 0.000 1.157 153 P CA 1.883 64.963 63.100 -0.034 0.000 0.874 153 P CB -0.056 31.614 31.700 -0.049 0.000 0.790 154 T N -0.422 114.128 114.554 -0.007 0.000 2.624 154 T HA -0.271 4.079 4.350 0.000 0.000 0.268 154 T C 1.892 176.596 174.700 0.006 0.000 1.041 154 T CA 1.717 63.816 62.100 -0.002 0.000 1.159 154 T CB -0.932 67.938 68.868 0.004 0.000 0.863 154 T HN 0.274 nan 8.240 nan 0.000 0.434 155 Q N -0.000 119.818 119.800 0.030 0.000 2.181 155 Q HA 0.003 4.344 4.340 0.000 0.000 0.205 155 Q C 2.287 178.284 176.000 -0.004 0.000 0.980 155 Q CA 1.010 56.839 55.803 0.043 0.000 0.862 155 Q CB -0.293 28.537 28.738 0.153 0.000 0.905 155 Q HN 0.493 nan 8.270 nan 0.000 0.429 156 L N 0.384 121.609 121.223 0.003 0.000 2.217 156 L HA -0.152 4.188 4.340 0.000 0.000 0.211 156 L C 1.742 178.621 176.870 0.015 0.000 1.107 156 L CA 1.093 55.928 54.840 -0.008 0.000 0.783 156 L CB -0.380 41.643 42.059 -0.059 0.000 0.919 156 L HN 0.374 nan 8.230 nan 0.000 0.442 157 E N -1.120 119.079 120.200 -0.003 0.000 2.385 157 E HA 0.005 4.355 4.350 0.000 0.000 0.194 157 E C 0.307 176.911 176.600 0.007 0.000 1.013 157 E CA -0.115 56.297 56.400 0.020 0.000 0.866 157 E CB 0.126 29.829 29.700 0.005 0.000 0.832 157 E HN 0.230 nan 8.360 nan 0.000 0.500 158 E N 1.989 122.176 120.200 -0.022 0.000 2.373 158 E HA 0.097 4.447 4.350 0.000 0.000 0.263 158 E C -0.103 176.457 176.600 -0.067 0.000 1.073 158 E CA -0.093 56.288 56.400 -0.033 0.000 0.894 158 E CB 0.597 30.273 29.700 -0.040 0.000 1.008 158 E HN 0.120 nan 8.360 nan 0.000 0.420 159 Q N 1.174 120.957 119.800 -0.029 0.000 2.323 159 Q HA 0.190 4.530 4.340 0.000 0.000 0.257 159 Q C 0.040 176.015 176.000 -0.042 0.000 1.022 159 Q CA -0.081 55.707 55.803 -0.025 0.000 0.919 159 Q CB 0.382 29.140 28.738 0.032 0.000 1.220 159 Q HN 0.590 nan 8.270 nan 0.000 0.427 160 c N 0.000 118.458 118.600 -0.237 0.000 2.653 160 c HA 0.000 4.570 4.570 0.000 0.000 0.325 160 c CA 0.000 56.097 56.329 -0.386 0.000 1.963 160 c CB 0.000 42.691 42.510 0.301 0.000 2.134 160 c HN 0.000 nan 8.230 nan 0.000 0.568