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 2ofx_1_A DATA FIRST_RESID 23 DATA SEQUENCE HMATNVTYQA HHVSRNKRGQ VVGTRGGFRG CTVWLTGLSG AGKTTVSMAL DATA SEQUENCE EEYLVCHGIP CYTLDGDNIR QGLNKNLGFS PEDREENVRR IAEVAKLFAD DATA SEQUENCE AGLVCITSFI SPYTQDRNNA RQIHEGASLP FFEVFVDAPL HVCEQRDVKG DATA SEQUENCE LYKKARAGEI KGFTGIDSEY EKPEAPELVL KTDSCDVNDC VQQVVELLQE DATA SEQUENCE RDIVP 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 23 H HA 0.000 nan 4.556 nan 0.000 0.296 23 H C 0.000 175.331 175.328 0.005 0.000 0.993 23 H CA 0.000 56.051 56.048 0.006 0.000 1.023 23 H CB 0.000 29.765 29.762 0.006 0.000 1.292 24 M N 0.845 120.510 119.600 0.108 0.000 2.331 24 M HA 0.555 5.024 4.480 -0.018 0.000 0.249 24 M C -1.327 174.998 176.300 0.042 0.000 1.010 24 M CA -0.519 54.817 55.300 0.059 0.000 0.939 24 M CB 1.257 33.887 32.600 0.051 0.000 2.126 24 M HN 0.258 nan 8.290 nan 0.000 0.472 25 A N 3.271 126.108 122.820 0.029 0.000 2.524 25 A HA 0.554 4.863 4.320 -0.018 0.000 0.250 25 A C 0.130 177.726 177.584 0.020 0.000 1.078 25 A CA 0.510 52.561 52.037 0.022 0.000 0.761 25 A CB -0.283 18.727 19.000 0.018 0.000 1.012 25 A HN 0.746 nan 8.150 nan 0.000 0.500 26 T N 0.252 114.817 114.554 0.018 0.000 2.916 26 T HA 0.553 4.892 4.350 -0.018 0.000 0.292 26 T C 0.109 174.817 174.700 0.012 0.000 1.055 26 T CA -0.850 61.258 62.100 0.015 0.000 1.009 26 T CB 1.130 70.007 68.868 0.014 0.000 1.118 26 T HN 0.697 nan 8.240 nan 0.000 0.497 27 N N -0.451 118.256 118.700 0.011 0.000 2.721 27 N HA -0.138 4.591 4.740 -0.018 0.000 0.249 27 N C 0.064 175.580 175.510 0.009 0.000 1.072 27 N CA 0.997 54.052 53.050 0.009 0.000 0.710 27 N CB -1.682 36.809 38.487 0.006 0.000 0.993 27 N HN 0.929 nan 8.380 nan 0.000 0.547 28 V N -2.684 117.238 119.914 0.014 0.000 2.532 28 V HA 0.783 4.892 4.120 -0.018 0.000 0.295 28 V C 0.663 176.773 176.094 0.027 0.000 1.041 28 V CA -0.396 61.914 62.300 0.016 0.000 0.926 28 V CB 2.252 34.087 31.823 0.019 0.000 0.992 28 V HN 0.099 nan 8.190 nan 0.000 0.457 29 T N 4.086 118.654 114.554 0.024 0.000 2.840 29 T HA 0.386 4.725 4.350 -0.018 0.000 0.287 29 T C -0.713 174.018 174.700 0.052 0.000 0.991 29 T CA -0.192 61.933 62.100 0.042 0.000 0.964 29 T CB 0.869 69.747 68.868 0.017 0.000 0.954 29 T HN 0.765 nan 8.240 nan 0.000 0.438 30 Y N 3.775 124.064 120.300 -0.018 0.000 2.895 30 Y HA 0.007 4.548 4.550 -0.015 0.000 0.334 30 Y C 0.231 176.112 175.900 -0.031 0.000 1.261 30 Y CA 0.338 58.426 58.100 -0.020 0.000 1.560 30 Y CB 0.392 38.846 38.460 -0.010 0.000 1.253 30 Y HN 0.415 nan 8.280 nan 0.000 0.582 31 Q N 5.960 125.231 119.800 -0.881 0.000 2.339 31 Q HA 0.533 4.862 4.340 -0.018 0.000 0.268 31 Q C -0.555 174.836 176.000 -1.015 0.000 1.027 31 Q CA -0.622 54.764 55.803 -0.695 0.000 0.759 31 Q CB 1.667 30.140 28.738 -0.441 0.000 1.244 31 Q HN 0.836 nan 8.270 nan 0.000 0.464 32 A N 3.637 126.054 122.820 -0.671 0.000 2.425 32 A HA 0.274 4.583 4.320 -0.018 0.000 0.249 32 A C 0.012 177.421 177.584 -0.293 0.000 1.084 32 A CA -0.217 51.613 52.037 -0.346 0.000 0.781 32 A CB 0.205 19.225 19.000 0.032 0.000 1.019 32 A HN 0.638 nan 8.150 nan 0.000 0.490 33 H N 0.188 119.174 119.070 -0.140 0.000 2.660 33 H HA 0.097 4.642 4.556 -0.019 0.000 0.374 33 H C -0.113 175.228 175.328 0.022 0.000 1.291 33 H CA 0.686 56.655 56.048 -0.131 0.000 1.437 33 H CB 0.532 30.264 29.762 -0.051 0.000 1.509 33 H HN 0.857 nan 8.280 nan 0.000 0.614 34 H N -0.101 119.019 119.070 0.084 0.000 2.486 34 H HA 0.224 4.769 4.556 -0.018 0.000 0.284 34 H C -0.157 175.197 175.328 0.043 0.000 1.103 34 H CA -0.426 55.646 56.048 0.039 0.000 1.089 34 H CB 0.570 30.335 29.762 0.006 0.000 1.603 34 H HN 0.218 nan 8.280 nan 0.000 0.557 35 V N -0.677 119.338 119.914 0.168 0.000 2.709 35 V HA 0.555 4.664 4.120 -0.018 0.000 0.308 35 V C 0.228 176.346 176.094 0.039 0.000 1.062 35 V CA -0.991 61.361 62.300 0.087 0.000 0.901 35 V CB 1.958 33.822 31.823 0.069 0.000 1.003 35 V HN 0.240 nan 8.190 nan 0.000 0.425 36 S N 3.983 119.689 115.700 0.010 0.000 2.652 36 S HA 0.466 4.925 4.470 -0.018 0.000 0.270 36 S C 0.912 175.453 174.600 -0.097 0.000 1.243 36 S CA -0.037 58.140 58.200 -0.038 0.000 0.999 36 S CB 1.478 64.660 63.200 -0.030 0.000 0.973 36 S HN 0.965 nan 8.310 nan 0.000 0.544 37 R N 0.697 121.069 120.500 -0.213 0.000 2.081 37 R HA -0.088 4.241 4.340 -0.018 0.000 0.235 37 R C 1.783 177.923 176.300 -0.266 0.000 1.131 37 R CA 1.586 57.406 56.100 -0.466 0.000 0.960 37 R CB -0.468 29.387 30.300 -0.741 0.000 0.856 37 R HN 0.713 nan 8.270 nan 0.000 0.436 38 N N 0.710 119.334 118.700 -0.126 0.000 2.104 38 N HA -0.206 4.523 4.740 -0.018 0.000 0.190 38 N C 1.505 177.047 175.510 0.053 0.000 1.024 38 N CA 1.383 54.436 53.050 0.005 0.000 0.853 38 N CB -0.126 38.363 38.487 0.003 0.000 1.008 38 N HN 0.210 nan 8.380 nan 0.000 0.424 39 K N 0.828 121.245 120.400 0.028 0.000 2.097 39 K HA 0.070 4.380 4.320 -0.018 0.000 0.205 39 K C 2.092 178.738 176.600 0.076 0.000 1.050 39 K CA 0.692 57.007 56.287 0.046 0.000 0.938 39 K CB 0.167 32.686 32.500 0.032 0.000 0.718 39 K HN 0.096 nan 8.250 nan 0.000 0.442 40 R N -0.690 119.867 120.500 0.094 0.000 2.081 40 R HA -0.084 4.245 4.340 -0.018 0.000 0.235 40 R C 2.393 178.839 176.300 0.244 0.000 1.131 40 R CA 1.357 57.556 56.100 0.165 0.000 0.960 40 R CB -0.558 29.873 30.300 0.218 0.000 0.856 40 R HN 0.316 nan 8.270 nan 0.000 0.436 41 G N 0.999 110.016 108.800 0.363 0.000 2.469 41 G HA2 -0.316 3.634 3.960 -0.018 0.000 0.220 41 G HA3 -0.316 3.634 3.960 -0.018 0.000 0.220 41 G C 1.232 176.221 174.900 0.147 0.000 1.136 41 G CA 0.694 45.976 45.100 0.303 0.000 0.759 41 G HN 0.383 nan 8.290 nan 0.000 0.562 42 Q N -0.846 119.024 119.800 0.117 0.000 2.172 42 Q HA 0.111 4.440 4.340 -0.018 0.000 0.200 42 Q C 2.586 178.623 176.000 0.062 0.000 0.964 42 Q CA 0.916 56.765 55.803 0.076 0.000 0.855 42 Q CB -0.033 28.742 28.738 0.061 0.000 0.918 42 Q HN 0.379 nan 8.270 nan 0.000 0.444 43 V N -0.193 119.761 119.914 0.067 0.000 2.825 43 V HA 0.033 4.142 4.120 -0.018 0.000 0.246 43 V C 0.555 176.676 176.094 0.045 0.000 1.068 43 V CA 0.286 62.617 62.300 0.051 0.000 1.088 43 V CB 0.728 32.580 31.823 0.049 0.000 0.733 43 V HN -0.019 nan 8.190 nan 0.000 0.468 44 V N 2.565 122.511 119.914 0.053 0.000 2.455 44 V HA 0.659 4.768 4.120 -0.018 0.000 0.273 44 V C 0.798 176.908 176.094 0.028 0.000 1.045 44 V CA 0.514 62.836 62.300 0.036 0.000 0.976 44 V CB -0.391 31.448 31.823 0.027 0.000 0.993 44 V HN 0.761 nan 8.190 nan 0.000 0.475 45 G N 4.933 113.748 108.800 0.026 0.000 2.855 45 G HA2 -0.201 3.748 3.960 -0.018 0.000 0.352 45 G HA3 -0.201 3.748 3.960 -0.018 0.000 0.352 45 G C 0.480 175.394 174.900 0.023 0.000 1.415 45 G CA -0.007 45.107 45.100 0.024 0.000 0.871 45 G HN 1.254 nan 8.290 nan 0.000 0.543 46 T N -2.330 112.236 114.554 0.020 0.000 3.040 46 T HA 0.340 4.679 4.350 -0.018 0.000 0.250 46 T C 0.925 175.637 174.700 0.020 0.000 1.058 46 T CA 0.634 62.744 62.100 0.017 0.000 0.988 46 T CB 0.186 69.060 68.868 0.010 0.000 0.993 46 T HN 0.722 nan 8.240 nan 0.000 0.519 47 R N 1.560 122.074 120.500 0.023 0.000 2.255 47 R HA 0.602 4.931 4.340 -0.018 0.000 0.326 47 R C 0.423 176.742 176.300 0.033 0.000 0.986 47 R CA -0.815 55.302 56.100 0.027 0.000 0.847 47 R CB 1.340 31.658 30.300 0.030 0.000 1.111 47 R HN 0.263 nan 8.270 nan 0.000 0.452 48 G N 1.123 109.946 108.800 0.037 0.000 2.398 48 G HA2 0.435 4.384 3.960 -0.018 0.000 0.246 48 G HA3 0.435 4.384 3.960 -0.018 0.000 0.246 48 G C 0.093 175.027 174.900 0.057 0.000 1.289 48 G CA 0.355 45.483 45.100 0.047 0.000 0.869 48 G HN 0.805 nan 8.290 nan 0.000 0.543 49 G N 0.288 109.134 108.800 0.078 0.000 2.528 49 G HA2 0.264 4.213 3.960 -0.018 0.000 0.681 49 G HA3 0.264 4.213 3.960 -0.018 0.000 0.681 49 G C -0.739 174.243 174.900 0.137 0.000 1.340 49 G CA -0.844 44.321 45.100 0.108 0.000 0.855 49 G HN 0.979 nan 8.290 nan 0.000 0.649 50 F N 2.653 122.631 119.950 0.048 0.000 2.467 50 F HA 0.619 5.134 4.527 -0.019 0.000 0.362 50 F C 1.677 177.519 175.800 0.070 0.000 1.090 50 F CA -0.011 58.021 58.000 0.053 0.000 1.202 50 F CB 0.762 39.789 39.000 0.045 0.000 1.113 50 F HN 0.571 nan 8.300 nan 0.000 0.541 51 R N 3.625 123.772 120.500 -0.588 0.000 2.615 51 R HA 0.325 4.654 4.340 -0.018 0.000 0.448 51 R C 0.201 176.262 176.300 -0.398 0.000 1.009 51 R CA -0.344 55.576 56.100 -0.300 0.000 1.111 51 R CB -0.268 29.974 30.300 -0.098 0.000 1.461 51 R HN 0.730 nan 8.270 nan 0.000 0.587 52 G N 1.433 109.656 108.800 -0.962 0.000 2.305 52 G HA2 0.314 4.264 3.960 -0.018 0.000 0.243 52 G HA3 0.314 4.264 3.960 -0.018 0.000 0.243 52 G C 0.243 175.149 174.900 0.011 0.000 1.288 52 G CA 0.497 45.347 45.100 -0.415 0.000 0.901 52 G HN 0.631 nan 8.290 nan 0.000 0.516 53 C N -0.609 118.750 119.300 0.099 0.000 3.249 53 C HA 0.838 5.288 4.460 -0.018 0.000 0.350 53 C C -0.307 174.757 174.990 0.124 0.000 1.431 53 C CA -0.954 58.139 59.018 0.126 0.000 1.209 53 C CB 1.325 29.144 27.740 0.132 0.000 1.546 53 C HN 0.796 nan 8.230 nan 0.000 0.450 54 T N 1.233 115.776 114.554 -0.019 0.000 2.841 54 T HA 0.610 4.949 4.350 -0.018 0.000 0.285 54 T C -0.741 173.832 174.700 -0.211 0.000 0.991 54 T CA -0.283 61.760 62.100 -0.095 0.000 0.966 54 T CB 1.498 70.248 68.868 -0.197 0.000 0.962 54 T HN 0.799 nan 8.240 nan 0.000 0.438 55 V N 4.362 124.241 119.914 -0.058 0.000 2.318 55 V HA 0.299 4.408 4.120 -0.018 0.000 0.271 55 V C -0.497 175.529 176.094 -0.114 0.000 1.030 55 V CA -0.929 61.354 62.300 -0.027 0.000 0.844 55 V CB 0.715 32.560 31.823 0.037 0.000 1.015 55 V HN 0.805 nan 8.190 nan 0.000 0.460 56 W N 7.544 128.598 121.300 -0.410 0.000 2.288 56 W HA 0.481 5.134 4.660 -0.012 0.000 0.325 56 W C -0.942 175.514 176.519 -0.105 0.000 1.019 56 W CA -0.834 56.318 57.345 -0.323 0.000 1.403 56 W CB 1.025 30.131 29.460 -0.591 0.000 1.226 56 W HN 0.436 nan 8.180 nan 0.000 0.391 57 L N 5.139 126.241 121.223 -0.202 0.000 2.395 57 L HA 0.434 4.763 4.340 -0.018 0.000 0.269 57 L C 0.640 177.519 176.870 0.015 0.000 1.133 57 L CA 0.116 54.933 54.840 -0.038 0.000 0.812 57 L CB 1.227 43.241 42.059 -0.076 0.000 1.125 57 L HN 0.224 nan 8.230 nan 0.000 0.452 58 T N 0.876 115.569 114.554 0.232 0.000 2.923 58 T HA 0.789 5.128 4.350 -0.018 0.000 0.311 58 T C -0.596 174.336 174.700 0.386 0.000 1.183 58 T CA 0.056 62.365 62.100 0.349 0.000 1.020 58 T CB 1.862 71.027 68.868 0.495 0.000 1.165 58 T HN 1.019 nan 8.240 nan 0.000 0.482 59 G N 2.314 111.266 108.800 0.253 0.000 2.321 59 G HA2 0.381 4.331 3.960 -0.018 0.000 0.298 59 G HA3 0.381 4.331 3.960 -0.018 0.000 0.298 59 G C -1.425 173.239 174.900 -0.393 0.000 1.385 59 G CA -0.963 44.092 45.100 -0.076 0.000 0.856 59 G HN 0.902 nan 8.290 nan 0.000 0.584 60 L N 0.726 121.610 121.223 -0.565 0.000 2.516 60 L HA 0.292 4.621 4.340 -0.018 0.000 0.288 60 L C 1.563 178.340 176.870 -0.157 0.000 1.246 60 L CA 0.093 54.719 54.840 -0.357 0.000 0.844 60 L CB 0.704 42.635 42.059 -0.213 0.000 1.106 60 L HN 0.600 nan 8.230 nan 0.000 0.509 61 S N 0.953 116.583 115.700 -0.117 0.000 2.533 61 S HA 0.334 4.793 4.470 -0.018 0.000 0.282 61 S C 1.034 175.727 174.600 0.155 0.000 1.304 61 S CA 0.248 58.421 58.200 -0.045 0.000 1.063 61 S CB 0.331 63.420 63.200 -0.185 0.000 0.881 61 S HN 0.976 nan 8.310 nan 0.000 0.493 62 G N 3.352 112.203 108.800 0.084 0.000 2.179 62 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.260 62 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.260 62 G C 1.039 175.934 174.900 -0.008 0.000 0.977 62 G CA 0.484 45.630 45.100 0.078 0.000 0.641 62 G HN 1.419 nan 8.290 nan 0.000 0.533 63 A N -0.280 122.514 122.820 -0.045 0.000 1.972 63 A HA 0.437 4.746 4.320 -0.018 0.000 0.219 63 A C 2.673 180.201 177.584 -0.094 0.000 1.169 63 A CA 2.598 54.577 52.037 -0.097 0.000 0.635 63 A CB -0.430 18.492 19.000 -0.129 0.000 0.810 63 A HN 2.541 nan 8.150 nan 0.000 0.446 64 G N -1.778 106.977 108.800 -0.074 0.000 2.155 64 G HA2 -0.142 3.807 3.960 -0.018 0.000 0.130 64 G HA3 -0.142 3.807 3.960 -0.018 0.000 0.130 64 G C 0.691 175.548 174.900 -0.072 0.000 1.027 64 G CA 0.485 45.543 45.100 -0.072 0.000 0.705 64 G HN 0.421 nan 8.290 nan 0.000 0.496 65 K N -0.036 120.321 120.400 -0.071 0.000 1.991 65 K HA -0.084 4.225 4.320 -0.018 0.000 0.212 65 K C 2.544 179.093 176.600 -0.085 0.000 1.049 65 K CA 2.060 58.303 56.287 -0.073 0.000 0.932 65 K CB -0.363 32.094 32.500 -0.072 0.000 0.717 65 K HN 0.284 nan 8.250 nan 0.000 0.441 66 T N 0.781 115.281 114.554 -0.090 0.000 2.788 66 T HA -0.119 4.220 4.350 -0.018 0.000 0.268 66 T C 1.960 176.612 174.700 -0.080 0.000 1.044 66 T CA 1.748 63.790 62.100 -0.096 0.000 1.139 66 T CB -0.400 68.410 68.868 -0.096 0.000 0.867 66 T HN 0.284 nan 8.240 nan 0.000 0.454 67 T N 1.867 116.380 114.554 -0.069 0.000 2.708 67 T HA -0.076 4.263 4.350 -0.018 0.000 0.266 67 T C 2.198 176.863 174.700 -0.060 0.000 1.037 67 T CA 0.962 63.027 62.100 -0.059 0.000 1.146 67 T CB -0.517 68.318 68.868 -0.054 0.000 0.865 67 T HN 0.164 nan 8.240 nan 0.000 0.435 68 V N 2.166 122.039 119.914 -0.067 0.000 2.307 68 V HA -0.174 3.935 4.120 -0.018 0.000 0.245 68 V C 2.851 178.903 176.094 -0.071 0.000 1.045 68 V CA 2.011 64.269 62.300 -0.070 0.000 1.024 68 V CB -0.931 30.847 31.823 -0.075 0.000 0.651 68 V HN 0.663 nan 8.190 nan 0.000 0.449 69 S N -0.245 115.407 115.700 -0.080 0.000 2.355 69 S HA -0.219 4.240 4.470 -0.018 0.000 0.222 69 S C 2.003 176.553 174.600 -0.084 0.000 1.031 69 S CA 1.560 59.706 58.200 -0.090 0.000 0.993 69 S CB -0.458 62.674 63.200 -0.112 0.000 0.859 69 S HN 0.355 nan 8.310 nan 0.000 0.453 70 M N 2.280 121.830 119.600 -0.083 0.000 2.117 70 M HA 0.173 4.642 4.480 -0.018 0.000 0.262 70 M C 2.689 178.967 176.300 -0.036 0.000 1.065 70 M CA 1.459 56.716 55.300 -0.072 0.000 1.114 70 M CB -2.118 30.439 32.600 -0.072 0.000 1.361 70 M HN 0.546 nan 8.290 nan 0.000 0.408 71 A N 0.062 122.866 122.820 -0.027 0.000 1.933 71 A HA -0.148 4.161 4.320 -0.018 0.000 0.218 71 A C 2.272 179.877 177.584 0.035 0.000 1.175 71 A CA 1.387 53.427 52.037 0.005 0.000 0.628 71 A CB -0.897 18.097 19.000 -0.009 0.000 0.814 71 A HN 0.416 nan 8.150 nan 0.000 0.444 72 L N 0.113 121.333 121.223 -0.005 0.000 2.056 72 L HA -0.136 4.193 4.340 -0.018 0.000 0.207 72 L C 2.326 179.232 176.870 0.061 0.000 1.078 72 L CA 2.668 57.511 54.840 0.004 0.000 0.749 72 L CB -0.606 41.423 42.059 -0.050 0.000 0.901 72 L HN 0.620 nan 8.230 nan 0.000 0.433 73 E N -0.595 119.615 120.200 0.017 0.000 2.085 73 E HA -0.317 4.022 4.350 -0.018 0.000 0.194 73 E C 2.109 178.742 176.600 0.056 0.000 0.994 73 E CA 1.565 57.977 56.400 0.019 0.000 0.801 73 E CB -0.201 29.471 29.700 -0.047 0.000 0.743 73 E HN 0.683 nan 8.360 nan 0.000 0.453 74 E N -0.600 119.632 120.200 0.054 0.000 2.051 74 E HA -0.253 4.086 4.350 -0.018 0.000 0.192 74 E C 1.988 178.656 176.600 0.113 0.000 0.991 74 E CA 1.342 57.780 56.400 0.064 0.000 0.799 74 E CB -0.339 29.390 29.700 0.048 0.000 0.748 74 E HN 0.428 nan 8.360 nan 0.000 0.449 75 Y N 1.016 121.340 120.300 0.039 0.000 2.097 75 Y HA -0.266 4.273 4.550 -0.018 0.000 0.282 75 Y C 2.023 178.010 175.900 0.146 0.000 1.152 75 Y CA 1.979 60.129 58.100 0.084 0.000 1.136 75 Y CB -0.188 38.256 38.460 -0.027 0.000 0.975 75 Y HN 0.046 nan 8.280 nan 0.000 0.498 76 L N -1.224 120.174 121.223 0.293 0.000 2.017 76 L HA -0.253 4.077 4.340 -0.018 0.000 0.208 76 L C 2.360 179.301 176.870 0.119 0.000 1.073 76 L CA 1.261 56.224 54.840 0.206 0.000 0.745 76 L CB -0.819 41.331 42.059 0.152 0.000 0.894 76 L HN 0.136 nan 8.230 nan 0.000 0.432 77 V N -1.066 118.899 119.914 0.087 0.000 2.343 77 V HA -0.323 3.786 4.120 -0.018 0.000 0.247 77 V C 2.537 178.634 176.094 0.005 0.000 1.051 77 V CA 1.813 64.143 62.300 0.050 0.000 1.036 77 V CB -0.512 31.341 31.823 0.049 0.000 0.654 77 V HN 0.572 nan 8.190 nan 0.000 0.451 78 C N -0.521 118.768 119.300 -0.018 0.000 2.409 78 C HA -0.141 4.308 4.460 -0.018 0.000 0.284 78 C C 2.050 176.863 174.990 -0.294 0.000 1.354 78 C CA 0.904 59.840 59.018 -0.137 0.000 1.787 78 C CB -1.442 26.203 27.740 -0.159 0.000 1.900 78 C HN 0.676 nan 8.230 nan 0.000 0.520 79 H N -0.810 118.140 119.070 -0.199 0.000 2.487 79 H HA 0.333 4.878 4.556 -0.018 0.000 0.290 79 H C 1.525 176.812 175.328 -0.069 0.000 1.081 79 H CA 0.624 56.569 56.048 -0.172 0.000 1.116 79 H CB -0.363 29.249 29.762 -0.249 0.000 1.560 79 H HN 0.374 nan 8.280 nan 0.000 0.548 80 G N 0.996 109.798 108.800 0.004 0.000 2.176 80 G HA2 -0.281 3.669 3.960 -0.018 0.000 0.252 80 G HA3 -0.281 3.669 3.960 -0.018 0.000 0.252 80 G C -0.034 174.889 174.900 0.038 0.000 1.024 80 G CA 0.193 45.300 45.100 0.011 0.000 0.755 80 G HN 0.396 nan 8.290 nan 0.000 0.507 81 I N 1.131 121.736 120.570 0.059 0.000 2.390 81 I HA 0.303 4.463 4.170 -0.018 0.000 0.283 81 I C -2.243 173.914 176.117 0.066 0.000 1.016 81 I CA -2.535 58.801 61.300 0.060 0.000 1.151 81 I CB 2.116 40.160 38.000 0.073 0.000 1.293 81 I HN -0.169 nan 8.210 nan 0.000 0.458 82 P HA 0.113 nan 4.420 nan 0.000 0.268 82 P C -0.787 176.578 177.300 0.109 0.000 1.204 82 P CA -0.210 62.940 63.100 0.084 0.000 0.768 82 P CB 0.495 32.237 31.700 0.069 0.000 0.842 83 C N 1.923 121.317 119.300 0.157 0.000 3.320 83 C HA 0.794 5.244 4.460 -0.018 0.000 0.335 83 C C -1.818 173.339 174.990 0.277 0.000 1.430 83 C CA -0.916 58.209 59.018 0.178 0.000 1.271 83 C CB 0.911 28.717 27.740 0.110 0.000 1.609 83 C HN 0.550 nan 8.230 nan 0.000 0.457 84 Y N -0.328 119.998 120.300 0.043 0.000 2.436 84 Y HA 0.550 5.089 4.550 -0.019 0.000 0.327 84 Y C -0.363 175.450 175.900 -0.144 0.000 1.138 84 Y CA 0.004 58.083 58.100 -0.035 0.000 1.042 84 Y CB 1.972 40.412 38.460 -0.032 0.000 1.302 84 Y HN 0.948 nan 8.280 nan 0.000 0.439 85 T N 6.982 121.183 114.554 -0.589 0.000 2.743 85 T HA 0.457 4.797 4.350 -0.018 0.000 0.293 85 T C -0.376 174.047 174.700 -0.461 0.000 0.945 85 T CA -0.315 61.526 62.100 -0.431 0.000 1.030 85 T CB 0.001 68.678 68.868 -0.318 0.000 0.912 85 T HN 0.410 nan 8.240 nan 0.000 0.483 86 L N 4.065 125.160 121.223 -0.214 0.000 2.259 86 L HA 0.442 4.772 4.340 -0.018 0.000 0.288 86 L C 0.202 177.112 176.870 0.067 0.000 1.051 86 L CA -0.682 54.141 54.840 -0.028 0.000 0.824 86 L CB 0.706 42.791 42.059 0.043 0.000 1.206 86 L HN 0.607 nan 8.230 nan 0.000 0.429 87 D N 1.774 122.128 120.400 -0.075 0.000 2.192 87 D HA 0.366 4.995 4.640 -0.018 0.000 0.246 87 D C 1.209 177.155 176.300 -0.589 0.000 1.042 87 D CA -0.234 53.614 54.000 -0.253 0.000 0.847 87 D CB 2.099 42.772 40.800 -0.211 0.000 1.186 87 D HN 0.464 nan 8.370 nan 0.000 0.461 88 G N 2.715 110.797 108.800 -1.196 0.000 2.513 88 G HA2 -0.328 3.621 3.960 -0.018 0.000 0.219 88 G HA3 -0.328 3.621 3.960 -0.018 0.000 0.219 88 G C 1.126 175.677 174.900 -0.581 0.000 1.160 88 G CA 0.761 44.949 45.100 -1.520 0.000 0.767 88 G HN 0.645 nan 8.290 nan 0.000 0.571 89 D N 0.781 120.977 120.400 -0.341 0.000 2.104 89 D HA -0.119 4.510 4.640 -0.018 0.000 0.194 89 D C 2.389 178.619 176.300 -0.117 0.000 0.994 89 D CA 1.120 55.027 54.000 -0.155 0.000 0.830 89 D CB -0.106 40.630 40.800 -0.106 0.000 0.959 89 D HN 0.157 nan 8.370 nan 0.000 0.452 90 N N 0.922 119.544 118.700 -0.131 0.000 2.084 90 N HA -0.111 4.618 4.740 -0.018 0.000 0.190 90 N C 1.913 177.405 175.510 -0.029 0.000 1.030 90 N CA 0.486 53.497 53.050 -0.065 0.000 0.849 90 N CB -0.387 38.062 38.487 -0.063 0.000 1.012 90 N HN 0.190 nan 8.380 nan 0.000 0.423 91 I N 1.242 121.786 120.570 -0.043 0.000 2.286 91 I HA -0.152 4.007 4.170 -0.018 0.000 0.248 91 I C 1.894 178.031 176.117 0.034 0.000 1.115 91 I CA 0.980 62.312 61.300 0.053 0.000 1.392 91 I CB -0.884 37.236 38.000 0.199 0.000 1.065 91 I HN 0.131 nan 8.210 nan 0.000 0.418 92 R N 0.289 120.771 120.500 -0.030 0.000 2.328 92 R HA -0.100 4.230 4.340 -0.018 0.000 0.207 92 R C 1.740 178.037 176.300 -0.004 0.000 1.056 92 R CA 0.493 56.579 56.100 -0.023 0.000 1.016 92 R CB -0.059 30.213 30.300 -0.046 0.000 0.872 92 R HN 0.556 nan 8.270 nan 0.000 0.471 93 Q N -1.378 118.424 119.800 0.002 0.000 2.392 93 Q HA 0.108 4.438 4.340 -0.018 0.000 0.203 93 Q C 1.126 177.140 176.000 0.023 0.000 0.917 93 Q CA 0.468 56.278 55.803 0.013 0.000 0.939 93 Q CB 1.229 29.973 28.738 0.010 0.000 1.063 93 Q HN 0.360 nan 8.270 nan 0.000 0.516 94 G N 0.279 109.099 108.800 0.034 0.000 2.477 94 G HA2 0.001 3.950 3.960 -0.018 0.000 0.197 94 G HA3 0.001 3.950 3.960 -0.018 0.000 0.197 94 G C 0.738 175.666 174.900 0.047 0.000 1.860 94 G CA -0.215 44.910 45.100 0.043 0.000 0.714 94 G HN 0.141 nan 8.290 nan 0.000 0.782 95 L N 1.072 122.336 121.223 0.067 0.000 2.043 95 L HA 0.064 4.393 4.340 -0.018 0.000 0.212 95 L C 0.963 177.868 176.870 0.058 0.000 1.075 95 L CA 1.882 56.764 54.840 0.071 0.000 0.752 95 L CB -0.350 41.771 42.059 0.103 0.000 0.891 95 L HN 0.207 nan 8.230 nan 0.000 0.432 96 N N -0.499 118.237 118.700 0.061 0.000 2.328 96 N HA 0.055 4.784 4.740 -0.018 0.000 0.247 96 N C 1.006 176.513 175.510 -0.005 0.000 1.165 96 N CA 0.361 53.435 53.050 0.039 0.000 0.873 96 N CB 0.113 38.649 38.487 0.082 0.000 1.125 96 N HN 0.575 nan 8.380 nan 0.000 0.513 97 K N 0.173 120.575 120.400 0.003 0.000 2.362 97 K HA -0.051 4.258 4.320 -0.018 0.000 0.200 97 K C 0.592 177.181 176.600 -0.019 0.000 1.046 97 K CA 1.102 57.384 56.287 -0.008 0.000 0.952 97 K CB -0.069 32.436 32.500 0.008 0.000 0.753 97 K HN -0.011 nan 8.250 nan 0.000 0.466 98 N N 1.246 119.935 118.700 -0.018 0.000 2.295 98 N HA 0.110 4.839 4.740 -0.018 0.000 0.221 98 N C -0.742 174.746 175.510 -0.038 0.000 1.129 98 N CA -0.166 52.872 53.050 -0.020 0.000 0.836 98 N CB 0.119 38.600 38.487 -0.010 0.000 1.040 98 N HN 0.199 nan 8.380 nan 0.000 0.494 99 L N -0.536 120.643 121.223 -0.074 0.000 2.386 99 L HA 0.701 5.030 4.340 -0.018 0.000 0.271 99 L C 0.814 177.533 176.870 -0.252 0.000 0.993 99 L CA -1.119 53.648 54.840 -0.122 0.000 0.819 99 L CB 2.173 44.168 42.059 -0.107 0.000 1.294 99 L HN 0.113 nan 8.230 nan 0.000 0.414 100 G N 0.652 109.312 108.800 -0.234 0.000 2.882 100 G HA2 0.379 4.328 3.960 -0.018 0.000 0.164 100 G HA3 0.379 4.328 3.960 -0.018 0.000 0.164 100 G C -0.226 174.348 174.900 -0.542 0.000 1.429 100 G CA 0.004 44.902 45.100 -0.336 0.000 1.059 100 G HN 0.443 nan 8.290 nan 0.000 0.581 101 F N 0.539 120.528 119.950 0.065 0.000 2.781 101 F HA 0.278 4.794 4.527 -0.018 0.000 0.322 101 F C 1.606 177.461 175.800 0.092 0.000 1.108 101 F CA -0.429 57.612 58.000 0.069 0.000 1.179 101 F CB 0.262 39.294 39.000 0.054 0.000 1.072 101 F HN 0.305 nan 8.300 nan 0.000 0.545 102 S N 0.836 116.656 115.700 0.200 0.000 2.560 102 S HA 0.041 4.500 4.470 -0.018 0.000 0.276 102 S C -1.611 173.110 174.600 0.201 0.000 1.350 102 S CA -0.788 57.513 58.200 0.167 0.000 1.024 102 S CB 0.847 64.110 63.200 0.106 0.000 0.864 102 S HN -0.070 nan 8.310 nan 0.000 0.536 103 P HA -0.161 nan 4.420 nan 0.000 0.215 103 P C 1.583 178.991 177.300 0.181 0.000 1.157 103 P CA 1.525 64.772 63.100 0.245 0.000 0.874 103 P CB -0.051 31.656 31.700 0.010 0.000 0.790 104 E N -0.324 119.930 120.200 0.089 0.000 2.065 104 E HA -0.284 4.055 4.350 -0.018 0.000 0.201 104 E C 1.358 178.008 176.600 0.083 0.000 1.016 104 E CA 1.904 58.343 56.400 0.066 0.000 0.818 104 E CB -0.421 29.306 29.700 0.045 0.000 0.749 104 E HN 0.139 nan 8.360 nan 0.000 0.453 105 D N -0.788 119.660 120.400 0.080 0.000 2.194 105 D HA -0.044 4.585 4.640 -0.018 0.000 0.204 105 D C 2.019 178.350 176.300 0.053 0.000 0.964 105 D CA 0.620 54.643 54.000 0.039 0.000 0.846 105 D CB -0.019 40.772 40.800 -0.015 0.000 0.962 105 D HN 0.155 nan 8.370 nan 0.000 0.490 106 R N 0.405 120.985 120.500 0.133 0.000 2.090 106 R HA -0.054 4.275 4.340 -0.018 0.000 0.228 106 R C 2.091 178.513 176.300 0.204 0.000 1.110 106 R CA 0.822 57.025 56.100 0.171 0.000 0.973 106 R CB -0.091 30.337 30.300 0.213 0.000 0.869 106 R HN 0.285 nan 8.270 nan 0.000 0.440 107 E N 1.071 121.410 120.200 0.232 0.000 2.058 107 E HA -0.265 4.074 4.350 -0.018 0.000 0.194 107 E C 1.838 178.507 176.600 0.116 0.000 0.997 107 E CA 1.505 58.014 56.400 0.182 0.000 0.801 107 E CB 0.124 29.898 29.700 0.125 0.000 0.746 107 E HN 0.101 nan 8.360 nan 0.000 0.450 108 E N 0.852 121.105 120.200 0.088 0.000 2.072 108 E HA -0.203 4.137 4.350 -0.018 0.000 0.191 108 E C 1.718 178.362 176.600 0.074 0.000 0.985 108 E CA 1.589 58.026 56.400 0.062 0.000 0.801 108 E CB -0.480 29.244 29.700 0.040 0.000 0.750 108 E HN 0.246 nan 8.360 nan 0.000 0.452 109 N N -0.497 118.257 118.700 0.090 0.000 2.036 109 N HA -0.167 4.562 4.740 -0.018 0.000 0.195 109 N C 1.681 177.279 175.510 0.147 0.000 1.037 109 N CA 2.200 55.331 53.050 0.135 0.000 0.855 109 N CB -0.360 38.216 38.487 0.148 0.000 1.033 109 N HN 0.108 nan 8.380 nan 0.000 0.423 110 V N 0.609 120.616 119.914 0.154 0.000 2.427 110 V HA -0.106 4.003 4.120 -0.018 0.000 0.248 110 V C 2.560 178.726 176.094 0.120 0.000 1.051 110 V CA 1.546 63.937 62.300 0.153 0.000 1.048 110 V CB -0.617 31.353 31.823 0.246 0.000 0.666 110 V HN 0.371 nan 8.190 nan 0.000 0.456 111 R N 0.090 120.641 120.500 0.084 0.000 2.073 111 R HA -0.157 4.172 4.340 -0.018 0.000 0.234 111 R C 2.560 178.895 176.300 0.057 0.000 1.134 111 R CA 1.668 57.798 56.100 0.051 0.000 0.952 111 R CB -0.150 30.171 30.300 0.036 0.000 0.850 111 R HN 0.434 nan 8.270 nan 0.000 0.433 112 R N -0.137 120.400 120.500 0.061 0.000 2.081 112 R HA -0.126 4.203 4.340 -0.018 0.000 0.235 112 R C 2.278 178.621 176.300 0.073 0.000 1.131 112 R CA 1.330 57.469 56.100 0.065 0.000 0.960 112 R CB -0.370 29.971 30.300 0.069 0.000 0.856 112 R HN 0.198 nan 8.270 nan 0.000 0.436 113 I N 0.771 121.359 120.570 0.030 0.000 2.439 113 I HA -0.103 4.057 4.170 -0.018 0.000 0.251 113 I C 2.088 178.280 176.117 0.126 0.000 1.139 113 I CA 0.801 62.080 61.300 -0.034 0.000 1.438 113 I CB -0.270 37.443 38.000 -0.479 0.000 1.085 113 I HN 0.103 nan 8.210 nan 0.000 0.427 114 A N -0.073 122.887 122.820 0.234 0.000 1.940 114 A HA -0.186 4.123 4.320 -0.018 0.000 0.219 114 A C 2.201 179.933 177.584 0.245 0.000 1.176 114 A CA 1.677 53.922 52.037 0.346 0.000 0.631 114 A CB -0.543 18.532 19.000 0.125 0.000 0.814 114 A HN 0.451 nan 8.150 nan 0.000 0.446 115 E N -0.171 120.107 120.200 0.130 0.000 2.072 115 E HA -0.094 4.245 4.350 -0.018 0.000 0.190 115 E C 2.257 178.930 176.600 0.122 0.000 0.982 115 E CA 1.286 57.733 56.400 0.078 0.000 0.803 115 E CB -0.557 29.175 29.700 0.054 0.000 0.755 115 E HN 0.412 nan 8.360 nan 0.000 0.453 116 V N 2.005 122.017 119.914 0.163 0.000 2.287 116 V HA -0.280 3.829 4.120 -0.018 0.000 0.248 116 V C 2.553 178.849 176.094 0.338 0.000 1.053 116 V CA 1.970 64.415 62.300 0.240 0.000 1.027 116 V CB -1.028 30.938 31.823 0.237 0.000 0.646 116 V HN 0.246 nan 8.190 nan 0.000 0.447 117 A N -0.381 122.624 122.820 0.309 0.000 1.948 117 A HA -0.303 4.006 4.320 -0.018 0.000 0.220 117 A C 2.377 180.230 177.584 0.449 0.000 1.177 117 A CA 2.309 54.580 52.037 0.390 0.000 0.636 117 A CB -0.567 18.708 19.000 0.459 0.000 0.815 117 A HN 0.519 nan 8.150 nan 0.000 0.449 118 K N -0.262 120.265 120.400 0.212 0.000 2.097 118 K HA -0.104 4.205 4.320 -0.018 0.000 0.206 118 K C 1.901 178.533 176.600 0.054 0.000 1.049 118 K CA 1.368 57.566 56.287 -0.149 0.000 0.933 118 K CB -0.322 31.925 32.500 -0.421 0.000 0.717 118 K HN 0.542 nan 8.250 nan 0.000 0.442 119 L N -0.144 121.153 121.223 0.123 0.000 1.994 119 L HA -0.190 4.140 4.340 -0.018 0.000 0.208 119 L C 2.413 179.344 176.870 0.100 0.000 1.071 119 L CA 1.368 56.263 54.840 0.092 0.000 0.745 119 L CB -0.626 41.481 42.059 0.080 0.000 0.892 119 L HN 0.093 nan 8.230 nan 0.000 0.431 120 F N 0.302 120.306 119.950 0.090 0.000 2.095 120 F HA -0.274 4.242 4.527 -0.019 0.000 0.298 120 F C 2.629 178.494 175.800 0.109 0.000 1.104 120 F CA 1.568 59.625 58.000 0.094 0.000 1.232 120 F CB -0.703 38.372 39.000 0.126 0.000 0.987 120 F HN 0.026 nan 8.300 nan 0.000 0.475 121 A N -0.442 122.582 122.820 0.339 0.000 1.877 121 A HA -0.267 4.043 4.320 -0.018 0.000 0.216 121 A C 1.915 179.676 177.584 0.295 0.000 1.186 121 A CA 2.090 54.291 52.037 0.274 0.000 0.620 121 A CB -1.136 18.068 19.000 0.339 0.000 0.822 121 A HN 0.377 nan 8.150 nan 0.000 0.443 122 D N -0.190 120.350 120.400 0.234 0.000 2.149 122 D HA -0.067 4.562 4.640 -0.018 0.000 0.198 122 D C 1.925 178.358 176.300 0.222 0.000 0.990 122 D CA 1.523 55.647 54.000 0.206 0.000 0.839 122 D CB -0.188 40.633 40.800 0.034 0.000 0.948 122 D HN 0.360 nan 8.370 nan 0.000 0.460 123 A N -0.994 121.896 122.820 0.116 0.000 2.121 123 A HA 0.282 4.591 4.320 -0.018 0.000 0.218 123 A C 1.948 179.624 177.584 0.154 0.000 1.154 123 A CA 1.638 53.715 52.037 0.067 0.000 0.679 123 A CB -0.414 18.537 19.000 -0.083 0.000 0.795 123 A HN 0.531 nan 8.150 nan 0.000 0.458 124 G N -2.968 105.913 108.800 0.134 0.000 2.192 124 G HA2 -0.093 3.856 3.960 -0.018 0.000 0.193 124 G HA3 -0.093 3.856 3.960 -0.018 0.000 0.193 124 G C -0.176 174.606 174.900 -0.196 0.000 0.999 124 G CA 0.021 44.991 45.100 -0.217 0.000 0.659 124 G HN 0.312 nan 8.290 nan 0.000 0.503 125 L N 1.091 122.312 121.223 -0.004 0.000 2.379 125 L HA 0.649 4.978 4.340 -0.018 0.000 0.269 125 L C 0.924 177.850 176.870 0.092 0.000 1.084 125 L CA -0.717 54.174 54.840 0.086 0.000 0.802 125 L CB 1.793 44.003 42.059 0.252 0.000 1.175 125 L HN -0.024 nan 8.230 nan 0.000 0.448 126 V N 1.967 121.935 119.914 0.091 0.000 2.405 126 V HA 0.063 4.172 4.120 -0.018 0.000 0.264 126 V C 0.148 176.323 176.094 0.134 0.000 1.048 126 V CA -0.435 61.925 62.300 0.101 0.000 0.966 126 V CB 0.754 32.625 31.823 0.081 0.000 1.015 126 V HN 0.819 nan 8.190 nan 0.000 0.477 127 C N 8.013 127.399 119.300 0.145 0.000 2.347 127 C HA 0.650 5.099 4.460 -0.018 0.000 0.353 127 C C 0.007 175.008 174.990 0.018 0.000 1.273 127 C CA -0.631 58.447 59.018 0.099 0.000 1.861 127 C CB -1.034 26.809 27.740 0.171 0.000 2.420 127 C HN 0.784 nan 8.230 nan 0.000 0.542 128 I N 6.290 126.830 120.570 -0.049 0.000 2.382 128 I HA 0.337 4.496 4.170 -0.018 0.000 0.286 128 I C 0.460 176.488 176.117 -0.148 0.000 1.002 128 I CA 0.066 61.312 61.300 -0.091 0.000 1.135 128 I CB 1.906 39.855 38.000 -0.085 0.000 1.288 128 I HN 0.726 nan 8.210 nan 0.000 0.448 129 T N 1.487 115.909 114.554 -0.221 0.000 2.794 129 T HA 0.557 4.896 4.350 -0.018 0.000 0.280 129 T C -0.014 174.520 174.700 -0.276 0.000 0.987 129 T CA -0.753 61.169 62.100 -0.297 0.000 0.993 129 T CB 1.357 69.796 68.868 -0.716 0.000 0.939 129 T HN 0.534 nan 8.240 nan 0.000 0.449 130 S N 2.909 118.563 115.700 -0.076 0.000 2.269 130 S HA 0.558 5.017 4.470 -0.018 0.000 0.194 130 S C -0.835 173.715 174.600 -0.082 0.000 1.547 130 S CA -0.866 57.267 58.200 -0.112 0.000 1.186 130 S CB -0.661 62.459 63.200 -0.134 0.000 1.069 130 S HN 0.660 nan 8.310 nan 0.000 0.473 131 F N 0.828 120.579 119.950 -0.332 0.000 2.522 131 F HA 0.531 5.048 4.527 -0.016 0.000 0.324 131 F C 1.595 177.342 175.800 -0.088 0.000 1.077 131 F CA -1.418 56.467 58.000 -0.192 0.000 0.944 131 F CB 1.131 39.998 39.000 -0.222 0.000 1.175 131 F HN 0.250 nan 8.300 nan 0.000 0.468 132 I N 1.068 121.701 120.570 0.104 0.000 2.145 132 I HA -0.346 3.813 4.170 -0.018 0.000 0.244 132 I C 1.209 177.492 176.117 0.277 0.000 1.075 132 I CA 1.535 62.908 61.300 0.123 0.000 1.332 132 I CB -0.637 37.378 38.000 0.025 0.000 1.033 132 I HN 0.785 nan 8.210 nan 0.000 0.410 133 S N -0.054 115.818 115.700 0.286 0.000 3.292 133 S HA -0.119 4.340 4.470 -0.018 0.000 0.360 133 S C -1.192 173.502 174.600 0.157 0.000 0.930 133 S CA 0.429 58.820 58.200 0.317 0.000 1.317 133 S CB -1.545 62.065 63.200 0.683 0.000 0.920 133 S HN 0.408 nan 8.310 nan 0.000 0.540 134 P HA 0.084 nan 4.420 nan 0.000 0.236 134 P C -0.289 176.781 177.300 -0.384 0.000 1.177 134 P CA 0.768 63.698 63.100 -0.283 0.000 0.773 134 P CB -0.097 31.395 31.700 -0.348 0.000 0.878 135 Y N -0.350 119.917 120.300 -0.055 0.000 2.334 135 Y HA 0.273 4.812 4.550 -0.018 0.000 0.336 135 Y C 1.992 177.831 175.900 -0.102 0.000 0.960 135 Y CA -0.950 57.099 58.100 -0.085 0.000 1.164 135 Y CB 0.175 38.618 38.460 -0.028 0.000 1.155 135 Y HN -0.299 nan 8.280 nan 0.000 0.478 136 T N 1.210 115.772 114.554 0.013 0.000 2.592 136 T HA -0.291 4.048 4.350 -0.018 0.000 0.267 136 T C 1.949 176.617 174.700 -0.053 0.000 1.060 136 T CA 2.250 64.316 62.100 -0.057 0.000 1.167 136 T CB -0.074 68.749 68.868 -0.074 0.000 0.863 136 T HN 0.767 nan 8.240 nan 0.000 0.431 137 Q N 1.355 121.137 119.800 -0.030 0.000 2.152 137 Q HA -0.207 4.123 4.340 -0.018 0.000 0.206 137 Q C 1.478 177.440 176.000 -0.063 0.000 0.985 137 Q CA 1.787 57.558 55.803 -0.053 0.000 0.863 137 Q CB -0.600 28.109 28.738 -0.048 0.000 0.904 137 Q HN 0.483 nan 8.270 nan 0.000 0.422 138 D N 0.888 121.283 120.400 -0.008 0.000 2.194 138 D HA -0.022 4.607 4.640 -0.018 0.000 0.204 138 D C 2.075 178.280 176.300 -0.158 0.000 0.964 138 D CA 0.657 54.642 54.000 -0.025 0.000 0.846 138 D CB -0.133 40.728 40.800 0.103 0.000 0.962 138 D HN 0.317 nan 8.370 nan 0.000 0.490 139 R N 0.536 120.933 120.500 -0.171 0.000 2.090 139 R HA 0.039 4.369 4.340 -0.018 0.000 0.228 139 R C 1.920 177.954 176.300 -0.444 0.000 1.110 139 R CA 0.762 56.641 56.100 -0.369 0.000 0.973 139 R CB -0.186 30.000 30.300 -0.190 0.000 0.869 139 R HN 0.295 nan 8.270 nan 0.000 0.440 140 N N 0.478 119.003 118.700 -0.292 0.000 2.188 140 N HA -0.109 4.620 4.740 -0.018 0.000 0.184 140 N C 1.364 176.670 175.510 -0.340 0.000 1.018 140 N CA 0.697 53.569 53.050 -0.296 0.000 0.858 140 N CB -0.077 38.300 38.487 -0.183 0.000 0.989 140 N HN 0.177 nan 8.380 nan 0.000 0.426 141 N N 1.493 120.028 118.700 -0.275 0.000 2.120 141 N HA -0.088 4.641 4.740 -0.018 0.000 0.188 141 N C 1.728 177.051 175.510 -0.311 0.000 1.024 141 N CA 1.036 53.944 53.050 -0.236 0.000 0.852 141 N CB -0.508 37.888 38.487 -0.152 0.000 1.003 141 N HN 0.203 nan 8.380 nan 0.000 0.424 142 A N 1.203 123.758 122.820 -0.442 0.000 1.908 142 A HA -0.190 4.120 4.320 -0.018 0.000 0.218 142 A C 2.260 179.357 177.584 -0.811 0.000 1.181 142 A CA 1.660 53.373 52.037 -0.540 0.000 0.627 142 A CB -0.574 17.851 19.000 -0.958 0.000 0.818 142 A HN 0.309 nan 8.150 nan 0.000 0.445 143 R N -0.524 119.197 120.500 -1.299 0.000 2.073 143 R HA -0.178 4.151 4.340 -0.018 0.000 0.234 143 R C 2.312 178.229 176.300 -0.638 0.000 1.134 143 R CA 1.893 57.035 56.100 -1.597 0.000 0.952 143 R CB -0.326 29.301 30.300 -1.121 0.000 0.850 143 R HN 0.688 nan 8.270 nan 0.000 0.433 144 Q N 0.123 119.671 119.800 -0.419 0.000 2.119 144 Q HA -0.098 4.231 4.340 -0.018 0.000 0.201 144 Q C 2.200 178.098 176.000 -0.169 0.000 0.972 144 Q CA 1.423 57.084 55.803 -0.237 0.000 0.847 144 Q CB -0.035 28.587 28.738 -0.193 0.000 0.903 144 Q HN 0.416 nan 8.270 nan 0.000 0.433 145 I N 0.079 120.550 120.570 -0.165 0.000 2.194 145 I HA -0.341 3.818 4.170 -0.018 0.000 0.246 145 I C 1.856 177.886 176.117 -0.146 0.000 1.093 145 I CA 1.484 62.705 61.300 -0.132 0.000 1.355 145 I CB -0.140 37.794 38.000 -0.111 0.000 1.046 145 I HN 0.278 nan 8.210 nan 0.000 0.413 146 H N 0.171 119.153 119.070 -0.148 0.000 2.333 146 H HA -0.098 4.447 4.556 -0.020 0.000 0.302 146 H C 2.166 177.453 175.328 -0.067 0.000 1.075 146 H CA 1.344 57.358 56.048 -0.057 0.000 1.348 146 H CB -0.077 29.699 29.762 0.022 0.000 1.393 146 H HN 0.284 nan 8.280 nan 0.000 0.509 147 E N -0.233 119.965 120.200 -0.003 0.000 2.097 147 E HA -0.180 4.160 4.350 -0.018 0.000 0.196 147 E C 2.467 179.042 176.600 -0.041 0.000 1.000 147 E CA 0.991 57.371 56.400 -0.033 0.000 0.804 147 E CB -0.304 29.349 29.700 -0.078 0.000 0.740 147 E HN 0.587 nan 8.360 nan 0.000 0.454 148 G N 0.897 109.658 108.800 -0.066 0.000 2.432 148 G HA2 -0.191 3.758 3.960 -0.018 0.000 0.219 148 G HA3 -0.191 3.758 3.960 -0.018 0.000 0.219 148 G C 1.485 176.344 174.900 -0.069 0.000 1.135 148 G CA 0.676 45.733 45.100 -0.072 0.000 0.767 148 G HN 0.334 nan 8.290 nan 0.000 0.550 149 A N -0.337 122.443 122.820 -0.065 0.000 2.251 149 A HA 0.491 4.800 4.320 -0.018 0.000 0.209 149 A C 1.558 179.129 177.584 -0.022 0.000 1.187 149 A CA 1.046 53.048 52.037 -0.057 0.000 0.823 149 A CB -0.196 18.758 19.000 -0.076 0.000 0.846 149 A HN 0.595 nan 8.150 nan 0.000 0.486 150 S N -1.576 114.121 115.700 -0.005 0.000 3.641 150 S HA -0.143 4.316 4.470 -0.018 0.000 0.346 150 S C -0.075 174.569 174.600 0.072 0.000 1.074 150 S CA 0.853 59.065 58.200 0.020 0.000 1.026 150 S CB -1.889 61.311 63.200 -0.000 0.000 0.908 150 S HN 0.549 nan 8.310 nan 0.000 0.479 151 L N 1.266 122.551 121.223 0.105 0.000 2.287 151 L HA 0.446 4.775 4.340 -0.018 0.000 0.287 151 L C -2.136 174.815 176.870 0.136 0.000 1.022 151 L CA -2.416 52.534 54.840 0.184 0.000 0.814 151 L CB 1.105 43.315 42.059 0.252 0.000 1.217 151 L HN -0.101 nan 8.230 nan 0.000 0.420 152 P HA 0.045 nan 4.420 nan 0.000 0.268 152 P C -1.151 175.893 177.300 -0.427 0.000 1.205 152 P CA 0.202 63.168 63.100 -0.222 0.000 0.771 152 P CB 0.352 31.925 31.700 -0.212 0.000 0.858 153 F N 3.640 123.111 119.950 -0.797 0.000 2.562 153 F HA 0.548 5.067 4.527 -0.013 0.000 0.319 153 F C -1.650 173.730 175.800 -0.699 0.000 1.154 153 F CA -0.910 56.689 58.000 -0.669 0.000 0.931 153 F CB 0.961 39.712 39.000 -0.415 0.000 1.198 153 F HN 0.052 nan 8.300 nan 0.000 0.444 154 F N 4.428 124.163 119.950 -0.357 0.000 2.445 154 F HA 0.320 4.837 4.527 -0.017 0.000 0.348 154 F C -0.025 175.614 175.800 -0.269 0.000 1.125 154 F CA -0.995 56.900 58.000 -0.175 0.000 0.983 154 F CB 1.470 40.410 39.000 -0.099 0.000 1.198 154 F HN 0.448 nan 8.300 nan 0.000 0.436 155 E N 3.082 123.333 120.200 0.085 0.000 2.180 155 E HA 0.448 4.787 4.350 -0.018 0.000 0.283 155 E C -1.275 175.443 176.600 0.197 0.000 1.061 155 E CA -0.279 56.221 56.400 0.165 0.000 0.861 155 E CB 0.878 30.734 29.700 0.261 0.000 1.056 155 E HN 0.447 nan 8.360 nan 0.000 0.407 156 V N 6.457 126.493 119.914 0.202 0.000 2.357 156 V HA 0.180 4.289 4.120 -0.018 0.000 0.284 156 V C -0.443 175.819 176.094 0.279 0.000 1.018 156 V CA -0.797 61.612 62.300 0.182 0.000 0.841 156 V CB 0.814 32.689 31.823 0.087 0.000 0.991 156 V HN 0.604 nan 8.190 nan 0.000 0.437 157 F N 6.553 126.561 119.950 0.097 0.000 2.434 157 F HA 0.414 4.932 4.527 -0.016 0.000 0.358 157 F C 0.208 176.040 175.800 0.054 0.000 1.136 157 F CA -0.936 57.130 58.000 0.110 0.000 1.157 157 F CB 0.910 39.981 39.000 0.119 0.000 1.167 157 F HN 0.269 nan 8.300 nan 0.000 0.539 158 V N 6.333 126.320 119.914 0.122 0.000 2.370 158 V HA 0.092 4.201 4.120 -0.018 0.000 0.257 158 V C -0.184 175.676 176.094 -0.389 0.000 1.064 158 V CA -0.343 61.883 62.300 -0.123 0.000 0.975 158 V CB 0.509 32.306 31.823 -0.044 0.000 1.067 158 V HN 0.564 nan 8.190 nan 0.000 0.485 159 D N 4.741 124.761 120.400 -0.633 0.000 2.460 159 D HA 0.613 5.242 4.640 -0.018 0.000 0.232 159 D C -0.227 175.821 176.300 -0.421 0.000 1.079 159 D CA -0.080 53.380 54.000 -0.901 0.000 0.864 159 D CB 1.451 41.479 40.800 -1.288 0.000 1.048 159 D HN 0.636 nan 8.370 nan 0.000 0.523 160 A N 4.067 126.706 122.820 -0.300 0.000 2.365 160 A HA 0.721 5.031 4.320 -0.018 0.000 0.318 160 A C -2.590 174.883 177.584 -0.185 0.000 1.091 160 A CA -1.571 50.335 52.037 -0.219 0.000 0.763 160 A CB 1.178 20.062 19.000 -0.193 0.000 1.248 160 A HN 0.380 nan 8.150 nan 0.000 0.442 161 P HA 0.016 nan 4.420 nan 0.000 0.264 161 P C 1.074 178.263 177.300 -0.186 0.000 1.183 161 P CA -0.151 62.863 63.100 -0.142 0.000 0.763 161 P CB 0.495 32.063 31.700 -0.219 0.000 0.807 162 L N 4.683 125.867 121.223 -0.064 0.000 2.043 162 L HA -0.259 4.071 4.340 -0.018 0.000 0.212 162 L C 2.366 179.136 176.870 -0.166 0.000 1.075 162 L CA 2.236 57.024 54.840 -0.088 0.000 0.752 162 L CB -1.251 40.814 42.059 0.010 0.000 0.891 162 L HN 0.588 nan 8.230 nan 0.000 0.432 163 H N -2.842 116.162 119.070 -0.109 0.000 2.422 163 H HA -0.104 4.441 4.556 -0.018 0.000 0.298 163 H C 1.805 177.048 175.328 -0.141 0.000 1.098 163 H CA 1.711 57.686 56.048 -0.122 0.000 1.315 163 H CB -1.010 28.709 29.762 -0.071 0.000 1.382 163 H HN 0.209 nan 8.280 nan 0.000 0.523 164 V N 0.362 119.874 119.914 -0.669 0.000 2.323 164 V HA -0.265 3.844 4.120 -0.018 0.000 0.244 164 V C 2.800 178.725 176.094 -0.282 0.000 1.041 164 V CA 1.510 63.533 62.300 -0.461 0.000 1.025 164 V CB -0.713 30.832 31.823 -0.464 0.000 0.656 164 V HN 0.714 nan 8.190 nan 0.000 0.451 165 C N 0.206 119.335 119.300 -0.284 0.000 2.398 165 C HA -0.190 4.259 4.460 -0.018 0.000 0.276 165 C C 2.691 177.441 174.990 -0.399 0.000 1.222 165 C CA 1.217 60.095 59.018 -0.234 0.000 1.746 165 C CB -1.116 26.526 27.740 -0.163 0.000 2.039 165 C HN 0.625 nan 8.230 nan 0.000 0.470 166 E N -0.002 119.791 120.200 -0.679 0.000 2.106 166 E HA -0.242 4.097 4.350 -0.018 0.000 0.192 166 E C 2.325 178.773 176.600 -0.252 0.000 0.984 166 E CA 0.733 56.703 56.400 -0.717 0.000 0.806 166 E CB -0.405 28.967 29.700 -0.547 0.000 0.750 166 E HN 0.641 nan 8.360 nan 0.000 0.458 167 Q N 1.621 121.312 119.800 -0.181 0.000 2.030 167 Q HA -0.214 4.115 4.340 -0.018 0.000 0.204 167 Q C 2.090 178.050 176.000 -0.066 0.000 0.986 167 Q CA 1.548 57.298 55.803 -0.090 0.000 0.843 167 Q CB -0.072 28.624 28.738 -0.070 0.000 0.904 167 Q HN 0.216 nan 8.270 nan 0.000 0.420 168 R N 0.796 121.251 120.500 -0.075 0.000 2.105 168 R HA -0.135 4.194 4.340 -0.018 0.000 0.239 168 R C 0.612 176.915 176.300 0.005 0.000 1.135 168 R CA 0.726 56.804 56.100 -0.036 0.000 0.967 168 R CB -0.492 29.786 30.300 -0.037 0.000 0.861 168 R HN 0.288 nan 8.270 nan 0.000 0.442 169 D N 0.748 121.172 120.400 0.040 0.000 3.172 169 D HA -0.139 4.490 4.640 -0.018 0.000 0.196 169 D C 0.740 177.079 176.300 0.065 0.000 1.270 169 D CA 0.221 54.297 54.000 0.128 0.000 0.665 169 D CB -0.210 40.650 40.800 0.100 0.000 0.923 169 D HN -0.027 nan 8.370 nan 0.000 0.400 170 V N 1.559 121.511 119.914 0.063 0.000 2.282 170 V HA -0.261 3.848 4.120 -0.018 0.000 0.249 170 V C 2.018 178.114 176.094 0.004 0.000 1.057 170 V CA 2.232 64.545 62.300 0.022 0.000 1.032 170 V CB -0.340 31.494 31.823 0.019 0.000 0.645 170 V HN 0.433 nan 8.190 nan 0.000 0.447 171 K N -0.115 120.285 120.400 -0.000 0.000 2.455 171 K HA 0.456 4.765 4.320 -0.018 0.000 0.206 171 K C 1.198 177.761 176.600 -0.062 0.000 1.027 171 K CA 0.535 56.803 56.287 -0.032 0.000 1.113 171 K CB 0.720 33.198 32.500 -0.038 0.000 0.850 171 K HN 0.467 nan 8.250 nan 0.000 0.503 172 G N 1.566 110.338 108.800 -0.048 0.000 2.168 172 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.257 172 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.257 172 G C 0.714 175.518 174.900 -0.161 0.000 0.997 172 G CA 0.396 45.453 45.100 -0.072 0.000 0.708 172 G HN 0.323 nan 8.290 nan 0.000 0.520 173 L N -1.863 119.201 121.223 -0.264 0.000 2.131 173 L HA 0.063 4.392 4.340 -0.018 0.000 0.206 173 L C 2.561 178.909 176.870 -0.871 0.000 1.087 173 L CA 1.169 55.623 54.840 -0.642 0.000 0.767 173 L CB -0.371 41.181 42.059 -0.845 0.000 0.917 173 L HN 0.290 nan 8.230 nan 0.000 0.441 174 Y N 0.731 120.734 120.300 -0.495 0.000 2.200 174 Y HA -0.259 4.280 4.550 -0.018 0.000 0.290 174 Y C 2.907 178.679 175.900 -0.213 0.000 1.137 174 Y CA 1.861 59.776 58.100 -0.309 0.000 1.163 174 Y CB -0.848 37.569 38.460 -0.071 0.000 0.988 174 Y HN 0.115 nan 8.280 nan 0.000 0.518 175 K N 1.031 121.423 120.400 -0.013 0.000 2.032 175 K HA -0.210 4.099 4.320 -0.018 0.000 0.209 175 K C 1.870 178.416 176.600 -0.090 0.000 1.048 175 K CA 2.014 58.278 56.287 -0.037 0.000 0.927 175 K CB -0.903 31.578 32.500 -0.032 0.000 0.712 175 K HN 0.423 nan 8.250 nan 0.000 0.441 176 K N -0.191 120.112 120.400 -0.162 0.000 2.063 176 K HA -0.051 4.258 4.320 -0.018 0.000 0.208 176 K C 2.652 179.150 176.600 -0.171 0.000 1.048 176 K CA 1.179 57.365 56.287 -0.169 0.000 0.928 176 K CB -0.372 31.999 32.500 -0.216 0.000 0.713 176 K HN 0.409 nan 8.250 nan 0.000 0.442 177 A N 1.677 124.336 122.820 -0.268 0.000 1.877 177 A HA -0.189 4.120 4.320 -0.018 0.000 0.216 177 A C 2.144 179.704 177.584 -0.040 0.000 1.186 177 A CA 1.384 53.315 52.037 -0.176 0.000 0.620 177 A CB -0.482 18.362 19.000 -0.259 0.000 0.822 177 A HN 0.200 nan 8.150 nan 0.000 0.443 178 R N -0.690 119.800 120.500 -0.017 0.000 2.094 178 R HA -0.180 4.149 4.340 -0.018 0.000 0.239 178 R C 2.134 178.436 176.300 0.003 0.000 1.137 178 R CA 1.578 57.688 56.100 0.018 0.000 0.943 178 R CB -0.430 29.884 30.300 0.023 0.000 0.850 178 R HN 0.488 nan 8.270 nan 0.000 0.433 179 A N -0.517 122.293 122.820 -0.016 0.000 2.252 179 A HA 0.165 4.474 4.320 -0.018 0.000 0.207 179 A C 1.287 178.863 177.584 -0.013 0.000 1.194 179 A CA 0.888 52.916 52.037 -0.014 0.000 0.809 179 A CB -0.282 18.704 19.000 -0.022 0.000 0.814 179 A HN 0.597 nan 8.150 nan 0.000 0.482 180 G N -0.679 108.114 108.800 -0.012 0.000 2.162 180 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.260 180 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.260 180 G C 0.580 175.472 174.900 -0.013 0.000 0.976 180 G CA 0.532 45.630 45.100 -0.003 0.000 0.655 180 G HN 0.578 nan 8.290 nan 0.000 0.533 181 E N -0.444 119.735 120.200 -0.035 0.000 2.371 181 E HA 0.150 4.489 4.350 -0.018 0.000 0.194 181 E C 1.125 177.694 176.600 -0.051 0.000 1.012 181 E CA 0.567 56.943 56.400 -0.040 0.000 0.860 181 E CB 0.536 30.205 29.700 -0.051 0.000 0.811 181 E HN 0.653 nan 8.360 nan 0.000 0.502 182 I N 1.336 121.863 120.570 -0.072 0.000 2.418 182 I HA 0.241 4.400 4.170 -0.018 0.000 0.287 182 I C 0.259 176.376 176.117 -0.000 0.000 1.008 182 I CA -0.658 60.605 61.300 -0.061 0.000 1.104 182 I CB 1.675 39.576 38.000 -0.164 0.000 1.264 182 I HN -0.210 nan 8.210 nan 0.000 0.438 183 K N 3.312 123.735 120.400 0.038 0.000 2.118 183 K HA 0.611 4.920 4.320 -0.018 0.000 0.264 183 K C 0.994 177.654 176.600 0.100 0.000 1.000 183 K CA -0.067 56.261 56.287 0.068 0.000 0.929 183 K CB 0.698 33.240 32.500 0.070 0.000 1.021 183 K HN 1.136 nan 8.250 nan 0.000 0.463 184 G N 0.224 109.091 108.800 0.111 0.000 2.273 184 G HA2 -0.183 3.767 3.960 -0.018 0.000 0.280 184 G HA3 -0.183 3.767 3.960 -0.018 0.000 0.280 184 G C -0.153 174.805 174.900 0.097 0.000 1.047 184 G CA 0.342 45.513 45.100 0.119 0.000 0.869 184 G HN 1.055 nan 8.290 nan 0.000 0.502 185 F N 2.197 122.108 119.950 -0.066 0.000 2.445 185 F HA 0.492 5.009 4.527 -0.017 0.000 0.359 185 F C 1.283 177.035 175.800 -0.080 0.000 1.101 185 F CA -0.133 57.775 58.000 -0.153 0.000 1.177 185 F CB 0.698 39.573 39.000 -0.209 0.000 1.110 185 F HN 0.084 nan 8.300 nan 0.000 0.522 186 T N 5.374 119.531 114.554 -0.663 0.000 2.849 186 T HA 0.301 4.640 4.350 -0.018 0.000 0.289 186 T C 1.059 175.646 174.700 -0.189 0.000 1.010 186 T CA 1.396 63.273 62.100 -0.371 0.000 1.161 186 T CB -0.032 68.584 68.868 -0.420 0.000 0.989 186 T HN 1.110 nan 8.240 nan 0.000 0.523 187 G N 2.582 111.407 108.800 0.043 0.000 2.205 187 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.261 187 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.261 187 G C 0.670 175.695 174.900 0.208 0.000 0.980 187 G CA 0.266 45.457 45.100 0.152 0.000 0.632 187 G HN 0.619 nan 8.290 nan 0.000 0.533 188 I N -0.789 119.907 120.570 0.210 0.000 3.873 188 I HA 0.306 4.465 4.170 -0.018 0.000 0.284 188 I C 1.129 177.341 176.117 0.158 0.000 1.186 188 I CA 1.431 62.866 61.300 0.226 0.000 1.362 188 I CB 0.240 38.436 38.000 0.326 0.000 1.432 188 I HN 0.093 nan 8.210 nan 0.000 0.454 189 D N 0.186 120.675 120.400 0.148 0.000 2.636 189 D HA 0.212 4.842 4.640 -0.018 0.000 0.270 189 D C -0.333 176.034 176.300 0.111 0.000 1.430 189 D CA 0.287 54.358 54.000 0.118 0.000 0.796 189 D CB 0.788 41.657 40.800 0.114 0.000 1.117 189 D HN 0.001 nan 8.370 nan 0.000 0.480 190 S N -0.556 115.208 115.700 0.107 0.000 2.535 190 S HA 0.322 4.782 4.470 -0.018 0.000 0.272 190 S C -1.295 173.391 174.600 0.143 0.000 1.149 190 S CA -0.753 57.522 58.200 0.126 0.000 0.888 190 S CB 1.030 64.287 63.200 0.095 0.000 1.110 190 S HN 0.078 nan 8.310 nan 0.000 0.463 191 E N 1.889 122.216 120.200 0.213 0.000 2.373 191 E HA 0.201 4.540 4.350 -0.018 0.000 0.267 191 E C -1.291 175.436 176.600 0.211 0.000 1.032 191 E CA -0.152 56.378 56.400 0.217 0.000 0.889 191 E CB 0.558 30.400 29.700 0.238 0.000 0.984 191 E HN 0.499 nan 8.360 nan 0.000 0.425 192 Y N 1.523 121.865 120.300 0.071 0.000 2.328 192 Y HA 0.182 4.722 4.550 -0.016 0.000 0.333 192 Y C -0.841 175.090 175.900 0.052 0.000 0.958 192 Y CA -0.787 57.333 58.100 0.034 0.000 1.167 192 Y CB 1.087 39.562 38.460 0.024 0.000 1.151 192 Y HN 0.447 nan 8.280 nan 0.000 0.470 193 E N 5.967 125.829 120.200 -0.563 0.000 2.014 193 E HA 0.142 4.482 4.350 -0.018 0.000 0.275 193 E C -0.740 175.469 176.600 -0.652 0.000 0.997 193 E CA -0.680 55.488 56.400 -0.387 0.000 0.804 193 E CB 0.867 30.458 29.700 -0.183 0.000 1.090 193 E HN 0.456 nan 8.360 nan 0.000 0.401 194 K N 4.156 124.332 120.400 -0.374 0.000 2.472 194 K HA 0.040 4.349 4.320 -0.018 0.000 0.280 194 K C -2.260 174.069 176.600 -0.451 0.000 1.028 194 K CA -1.391 54.682 56.287 -0.356 0.000 1.045 194 K CB 0.272 32.741 32.500 -0.052 0.000 0.902 194 K HN 0.135 nan 8.250 nan 0.000 0.478 195 P HA -0.068 nan 4.420 nan 0.000 0.262 195 P C -0.489 176.671 177.300 -0.234 0.000 1.182 195 P CA 0.453 63.304 63.100 -0.414 0.000 0.761 195 P CB 0.622 32.045 31.700 -0.462 0.000 0.795 196 E N 1.998 122.129 120.200 -0.114 0.000 2.413 196 E HA 0.159 4.499 4.350 -0.018 0.000 0.203 196 E C 0.569 177.169 176.600 0.001 0.000 0.957 196 E CA 0.097 56.473 56.400 -0.040 0.000 0.950 196 E CB 0.399 30.077 29.700 -0.036 0.000 0.957 196 E HN 0.414 nan 8.360 nan 0.000 0.497 197 A N 2.293 125.114 122.820 0.001 0.000 2.795 197 A HA 0.262 4.571 4.320 -0.018 0.000 0.282 197 A C -2.434 175.188 177.584 0.063 0.000 0.964 197 A CA -0.883 51.173 52.037 0.031 0.000 1.045 197 A CB -0.022 18.988 19.000 0.016 0.000 1.174 197 A HN 0.000 nan 8.150 nan 0.000 0.493 198 P HA 0.318 nan 4.420 nan 0.000 0.276 198 P C 0.132 177.513 177.300 0.136 0.000 1.244 198 P CA -0.014 63.166 63.100 0.133 0.000 0.801 198 P CB 1.304 33.115 31.700 0.185 0.000 1.006 199 E N -0.143 120.151 120.200 0.157 0.000 2.150 199 E HA 0.002 4.341 4.350 -0.018 0.000 0.193 199 E C 0.306 176.963 176.600 0.096 0.000 0.985 199 E CA 1.038 57.524 56.400 0.142 0.000 0.814 199 E CB -0.198 29.630 29.700 0.214 0.000 0.752 199 E HN 0.249 nan 8.360 nan 0.000 0.466 200 L N -0.722 120.564 121.223 0.106 0.000 2.482 200 L HA 0.396 4.725 4.340 -0.018 0.000 0.263 200 L C -1.599 175.336 176.870 0.109 0.000 0.957 200 L CA -0.924 53.957 54.840 0.069 0.000 0.836 200 L CB 2.151 44.220 42.059 0.016 0.000 1.324 200 L HN -0.284 nan 8.230 nan 0.000 0.406 201 V N 5.485 125.445 119.914 0.078 0.000 2.459 201 V HA 0.533 4.642 4.120 -0.018 0.000 0.295 201 V C -0.310 175.761 176.094 -0.039 0.000 1.029 201 V CA -0.526 61.809 62.300 0.058 0.000 0.874 201 V CB 1.606 33.473 31.823 0.073 0.000 0.985 201 V HN 0.604 nan 8.190 nan 0.000 0.438 202 L N 5.303 126.463 121.223 -0.104 0.000 2.316 202 L HA 0.523 4.852 4.340 -0.018 0.000 0.280 202 L C 0.024 176.787 176.870 -0.179 0.000 1.006 202 L CA -0.732 54.035 54.840 -0.120 0.000 0.836 202 L CB 1.535 43.533 42.059 -0.101 0.000 1.221 202 L HN 0.457 nan 8.230 nan 0.000 0.418 203 K N 2.387 122.701 120.400 -0.143 0.000 2.142 203 K HA 0.131 4.441 4.320 -0.018 0.000 0.250 203 K C 1.206 177.729 176.600 -0.129 0.000 1.148 203 K CA -0.117 56.080 56.287 -0.150 0.000 1.040 203 K CB 0.498 32.934 32.500 -0.106 0.000 1.569 203 K HN 0.624 nan 8.250 nan 0.000 0.361 204 T N -2.372 112.093 114.554 -0.148 0.000 3.160 204 T HA -0.095 4.244 4.350 -0.018 0.000 0.257 204 T C 0.960 175.595 174.700 -0.109 0.000 1.147 204 T CA 0.571 62.599 62.100 -0.120 0.000 1.064 204 T CB -0.010 68.785 68.868 -0.123 0.000 0.949 204 T HN 0.382 nan 8.240 nan 0.000 0.526 205 D N 1.830 122.160 120.400 -0.117 0.000 2.333 205 D HA -0.036 4.593 4.640 -0.018 0.000 0.208 205 D C 1.763 178.017 176.300 -0.077 0.000 0.984 205 D CA 0.855 54.792 54.000 -0.105 0.000 0.873 205 D CB -0.229 40.495 40.800 -0.127 0.000 0.935 205 D HN 0.628 nan 8.370 nan 0.000 0.521 206 S N -1.240 114.417 115.700 -0.072 0.000 2.578 206 S HA 0.272 4.731 4.470 -0.018 0.000 0.228 206 S C 0.650 175.219 174.600 -0.052 0.000 1.022 206 S CA -0.611 57.557 58.200 -0.054 0.000 0.967 206 S CB -0.170 63.001 63.200 -0.048 0.000 0.914 206 S HN 0.204 nan 8.310 nan 0.000 0.515 207 C N 3.227 122.491 119.300 -0.061 0.000 2.562 207 C HA 0.763 5.212 4.460 -0.018 0.000 0.332 207 C C -0.131 174.826 174.990 -0.056 0.000 1.201 207 C CA -0.981 58.003 59.018 -0.057 0.000 1.803 207 C CB 1.410 29.110 27.740 -0.066 0.000 2.328 207 C HN 0.703 nan 8.230 nan 0.000 0.500 208 D N 0.505 120.876 120.400 -0.048 0.000 2.388 208 D HA 0.324 4.954 4.640 -0.018 0.000 0.254 208 D C 0.962 177.232 176.300 -0.050 0.000 1.111 208 D CA -0.663 53.310 54.000 -0.045 0.000 0.993 208 D CB 0.394 41.174 40.800 -0.034 0.000 1.118 208 D HN 0.175 nan 8.370 nan 0.000 0.502 209 V N 0.732 120.618 119.914 -0.046 0.000 2.282 209 V HA -0.307 3.802 4.120 -0.018 0.000 0.249 209 V C 1.853 177.916 176.094 -0.052 0.000 1.057 209 V CA 2.158 64.428 62.300 -0.050 0.000 1.032 209 V CB -0.992 30.808 31.823 -0.038 0.000 0.645 209 V HN 0.529 nan 8.190 nan 0.000 0.447 210 N N 0.162 118.839 118.700 -0.038 0.000 2.244 210 N HA -0.139 4.590 4.740 -0.018 0.000 0.183 210 N C 1.543 177.015 175.510 -0.063 0.000 1.016 210 N CA 1.420 54.448 53.050 -0.036 0.000 0.866 210 N CB -0.517 37.969 38.487 -0.003 0.000 0.980 210 N HN 0.487 nan 8.380 nan 0.000 0.430 211 D N -0.118 120.247 120.400 -0.058 0.000 2.144 211 D HA -0.054 4.575 4.640 -0.018 0.000 0.199 211 D C 1.870 178.116 176.300 -0.090 0.000 0.984 211 D CA 0.584 54.543 54.000 -0.069 0.000 0.834 211 D CB -0.327 40.440 40.800 -0.055 0.000 0.955 211 D HN 0.221 nan 8.370 nan 0.000 0.465 212 C N -0.108 119.139 119.300 -0.089 0.000 2.453 212 C HA -0.071 4.379 4.460 -0.018 0.000 0.277 212 C C 2.893 177.804 174.990 -0.132 0.000 1.262 212 C CA 0.155 59.112 59.018 -0.101 0.000 1.718 212 C CB -0.814 26.872 27.740 -0.091 0.000 2.031 212 C HN 0.170 nan 8.230 nan 0.000 0.480 213 V N 0.814 120.640 119.914 -0.147 0.000 2.282 213 V HA -0.290 3.819 4.120 -0.018 0.000 0.249 213 V C 2.669 178.569 176.094 -0.324 0.000 1.057 213 V CA 1.904 64.068 62.300 -0.227 0.000 1.032 213 V CB -0.811 30.882 31.823 -0.216 0.000 0.645 213 V HN 0.547 nan 8.190 nan 0.000 0.447 214 Q N -0.187 119.452 119.800 -0.268 0.000 2.096 214 Q HA -0.263 4.066 4.340 -0.018 0.000 0.204 214 Q C 2.316 178.190 176.000 -0.209 0.000 0.982 214 Q CA 1.908 57.558 55.803 -0.256 0.000 0.850 214 Q CB -0.412 28.236 28.738 -0.151 0.000 0.901 214 Q HN 0.742 nan 8.270 nan 0.000 0.422 215 Q N -0.349 119.353 119.800 -0.162 0.000 2.119 215 Q HA -0.088 4.242 4.340 -0.018 0.000 0.201 215 Q C 2.228 178.134 176.000 -0.157 0.000 0.972 215 Q CA 1.310 57.033 55.803 -0.134 0.000 0.847 215 Q CB 0.044 28.721 28.738 -0.102 0.000 0.903 215 Q HN 0.186 nan 8.270 nan 0.000 0.433 216 V N 0.140 119.944 119.914 -0.184 0.000 2.379 216 V HA -0.190 3.920 4.120 -0.018 0.000 0.245 216 V C 2.248 178.199 176.094 -0.238 0.000 1.044 216 V CA 1.193 63.378 62.300 -0.193 0.000 1.036 216 V CB -0.413 31.307 31.823 -0.172 0.000 0.664 216 V HN 0.157 nan 8.190 nan 0.000 0.453 217 V N 0.057 119.790 119.914 -0.301 0.000 2.332 217 V HA -0.270 3.839 4.120 -0.018 0.000 0.248 217 V C 2.636 178.602 176.094 -0.214 0.000 1.055 217 V CA 2.226 64.340 62.300 -0.311 0.000 1.038 217 V CB -0.613 30.920 31.823 -0.484 0.000 0.651 217 V HN 0.598 nan 8.190 nan 0.000 0.450 218 E N 0.062 120.148 120.200 -0.189 0.000 2.077 218 E HA -0.235 4.105 4.350 -0.018 0.000 0.193 218 E C 2.185 178.694 176.600 -0.152 0.000 0.989 218 E CA 1.485 57.802 56.400 -0.139 0.000 0.800 218 E CB -0.178 29.455 29.700 -0.112 0.000 0.746 218 E HN 0.474 nan 8.360 nan 0.000 0.452 219 L N 1.067 122.176 121.223 -0.191 0.000 1.989 219 L HA -0.182 4.147 4.340 -0.018 0.000 0.211 219 L C 2.436 179.097 176.870 -0.349 0.000 1.071 219 L CA 1.604 56.293 54.840 -0.253 0.000 0.749 219 L CB -0.716 41.173 42.059 -0.283 0.000 0.890 219 L HN 0.143 nan 8.230 nan 0.000 0.431 220 L N -1.044 119.966 121.223 -0.355 0.000 2.083 220 L HA -0.240 4.089 4.340 -0.018 0.000 0.209 220 L C 2.654 179.424 176.870 -0.167 0.000 1.083 220 L CA 1.343 55.993 54.840 -0.317 0.000 0.752 220 L CB -0.745 41.186 42.059 -0.214 0.000 0.899 220 L HN 0.439 nan 8.230 nan 0.000 0.433 221 Q N 0.012 119.735 119.800 -0.128 0.000 2.084 221 Q HA -0.218 4.111 4.340 -0.018 0.000 0.202 221 Q C 2.118 178.081 176.000 -0.061 0.000 0.978 221 Q CA 1.468 57.229 55.803 -0.070 0.000 0.844 221 Q CB -0.082 28.622 28.738 -0.056 0.000 0.898 221 Q HN 0.559 nan 8.270 nan 0.000 0.426 222 E N 0.126 120.274 120.200 -0.087 0.000 2.153 222 E HA -0.143 4.196 4.350 -0.018 0.000 0.194 222 E C 1.346 177.923 176.600 -0.038 0.000 0.988 222 E CA 0.622 56.987 56.400 -0.059 0.000 0.811 222 E CB 0.181 29.838 29.700 -0.070 0.000 0.746 222 E HN 0.130 nan 8.360 nan 0.000 0.466 223 R N 0.708 121.163 120.500 -0.075 0.000 2.427 223 R HA 0.054 4.383 4.340 -0.018 0.000 0.262 223 R C -0.446 175.894 176.300 0.067 0.000 0.943 223 R CA 0.017 56.122 56.100 0.008 0.000 1.081 223 R CB 0.011 30.281 30.300 -0.050 0.000 1.166 223 R HN 0.032 nan 8.270 nan 0.000 0.534 224 D N -0.210 120.208 120.400 0.029 0.000 2.981 224 D HA -0.162 4.467 4.640 -0.018 0.000 0.223 224 D C 0.795 177.136 176.300 0.069 0.000 1.151 224 D CA 0.595 54.626 54.000 0.053 0.000 0.827 224 D CB -0.703 40.142 40.800 0.075 0.000 1.101 224 D HN 0.191 nan 8.370 nan 0.000 0.426 225 I N -0.893 119.708 120.570 0.051 0.000 2.628 225 I HA 0.033 4.192 4.170 -0.018 0.000 0.255 225 I C 1.195 177.329 176.117 0.029 0.000 1.119 225 I CA 0.753 62.090 61.300 0.061 0.000 1.448 225 I CB -0.167 37.893 38.000 0.099 0.000 1.133 225 I HN -0.133 nan 8.210 nan 0.000 0.438 226 V N 3.578 123.495 119.914 0.005 0.000 2.394 226 V HA 0.271 4.381 4.120 -0.018 0.000 0.282 226 V C -1.901 174.207 176.094 0.022 0.000 1.031 226 V CA -1.413 60.898 62.300 0.019 0.000 0.881 226 V CB 1.208 33.037 31.823 0.009 0.000 0.982 226 V HN 0.069 nan 8.190 nan 0.000 0.451 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.122 63.100 0.037 0.000 0.800 227 P CB 0.000 31.727 31.700 0.044 0.000 0.726