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 2vwq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIAVKRGE DRPVVIEKPR PEPESGEALV RTLRVGVDGT DHEVIAGGHG DATA SEQUENCE GFPEGEDHLV LGHEAVGVVV DPNDTELEEG DIVVPTVRRP PASGTNEYFE DATA SEQUENCE RDQPDMAPDG MYFERGIVGA HGYMSEFFTS PEKYLVRIPR SQAELGFLIE DATA SEQUENCE PISITEKALE HAYASRSAFD WDPSSAFVLG NGSLGLLTLA MLKVDDKGYE DATA SEQUENCE NLYCLGRRDR PDPTIDIIEE LDATYVDSRQ TPVEDVPDVY EQMDFIYEAT DATA SEQUENCE GFPKHAIQSV QALAPNGVGA LLGVPSDWAF EVDAGAFHRE MVLHNKALVG DATA SEQUENCE SVNSHVEHFE AATVTFTKLP KWFLEDLVTG VHPLSEFEAA FDDDDTTIKT DATA SEQUENCE AIEFSTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.732 32.600 0.219 0.000 1.302 2 K N 1.321 121.786 120.400 0.107 0.000 2.174 2 K HA 0.852 5.176 4.320 0.007 0.000 0.275 2 K C -0.674 175.992 176.600 0.111 0.000 1.015 2 K CA -0.281 56.049 56.287 0.072 0.000 0.933 2 K CB 1.784 34.317 32.500 0.056 0.000 1.025 2 K HN 0.730 nan 8.250 nan 0.000 0.463 3 A N 2.944 125.786 122.820 0.036 0.000 2.515 3 A HA 0.632 4.957 4.320 0.007 0.000 0.296 3 A C -1.010 176.548 177.584 -0.044 0.000 1.094 3 A CA -0.850 51.211 52.037 0.040 0.000 0.718 3 A CB 0.924 19.911 19.000 -0.022 0.000 1.307 3 A HN 0.671 nan 8.150 nan 0.000 0.408 4 I N 1.207 121.768 120.570 -0.014 0.000 2.339 4 I HA 0.614 4.788 4.170 0.007 0.000 0.290 4 I C 0.366 176.452 176.117 -0.051 0.000 0.994 4 I CA -0.166 61.063 61.300 -0.118 0.000 1.191 4 I CB 1.658 39.599 38.000 -0.097 0.000 1.343 4 I HN 0.782 nan 8.210 nan 0.000 0.458 5 A N 5.433 128.208 122.820 -0.076 0.000 2.515 5 A HA 0.746 5.070 4.320 0.007 0.000 0.296 5 A C -1.410 176.152 177.584 -0.036 0.000 1.094 5 A CA -0.602 51.416 52.037 -0.032 0.000 0.718 5 A CB 2.150 21.159 19.000 0.016 0.000 1.307 5 A HN 0.418 nan 8.150 nan 0.000 0.408 6 V N 1.611 121.508 119.914 -0.029 0.000 2.394 6 V HA 0.429 4.553 4.120 0.007 0.000 0.282 6 V C -0.098 176.101 176.094 0.175 0.000 1.031 6 V CA -0.432 61.893 62.300 0.043 0.000 0.881 6 V CB 1.094 32.950 31.823 0.055 0.000 0.982 6 V HN 0.876 nan 8.190 nan 0.000 0.451 7 K N 4.835 125.360 120.400 0.209 0.000 2.118 7 K HA 0.443 4.767 4.320 0.007 0.000 0.264 7 K C 0.141 176.929 176.600 0.314 0.000 1.000 7 K CA -0.632 55.828 56.287 0.288 0.000 0.929 7 K CB 0.862 33.450 32.500 0.147 0.000 1.021 7 K HN 0.648 nan 8.250 nan 0.000 0.463 8 R N 0.680 121.346 120.500 0.276 0.000 2.502 8 R HA -0.059 4.285 4.340 0.007 0.000 0.292 8 R C 0.369 176.635 176.300 -0.056 0.000 0.998 8 R CA 1.302 57.357 56.100 -0.076 0.000 1.056 8 R CB -0.127 30.068 30.300 -0.175 0.000 0.939 8 R HN 0.931 nan 8.270 nan 0.000 0.411 9 G N 3.016 111.752 108.800 -0.106 0.000 2.323 9 G HA2 -0.316 3.648 3.960 0.007 0.000 0.292 9 G HA3 -0.316 3.648 3.960 0.007 0.000 0.292 9 G C -0.175 174.722 174.900 -0.005 0.000 1.040 9 G CA 0.674 45.741 45.100 -0.055 0.000 0.942 9 G HN 0.661 nan 8.290 nan 0.000 0.506 10 E N -1.300 118.917 120.200 0.028 0.000 2.336 10 E HA 0.457 4.811 4.350 0.007 0.000 0.267 10 E C 0.457 177.079 176.600 0.036 0.000 0.906 10 E CA -0.910 55.511 56.400 0.035 0.000 0.781 10 E CB 1.100 30.831 29.700 0.051 0.000 1.261 10 E HN 0.019 nan 8.360 nan 0.000 0.436 11 D N 1.141 121.555 120.400 0.022 0.000 2.144 11 D HA 0.019 4.663 4.640 0.007 0.000 0.207 11 D C 0.171 176.475 176.300 0.007 0.000 0.970 11 D CA 1.003 55.013 54.000 0.017 0.000 0.853 11 D CB 0.365 41.171 40.800 0.009 0.000 1.007 11 D HN 0.247 nan 8.370 nan 0.000 0.469 12 R N 0.796 121.293 120.500 -0.005 0.000 2.674 12 R HA 0.394 4.738 4.340 0.007 0.000 0.266 12 R C -2.293 173.972 176.300 -0.058 0.000 1.016 12 R CA -1.540 54.537 56.100 -0.038 0.000 1.062 12 R CB 1.042 31.327 30.300 -0.024 0.000 1.142 12 R HN 0.013 nan 8.270 nan 0.000 0.517 13 P HA 0.111 nan 4.420 nan 0.000 0.279 13 P C -0.819 176.515 177.300 0.057 0.000 1.239 13 P CA -0.260 62.760 63.100 -0.132 0.000 0.789 13 P CB 1.215 32.652 31.700 -0.438 0.000 0.933 14 V N 0.395 120.321 119.914 0.019 0.000 3.130 14 V HA 0.539 4.663 4.120 0.007 0.000 0.310 14 V C -0.415 175.610 176.094 -0.114 0.000 1.158 14 V CA -1.131 61.202 62.300 0.055 0.000 1.029 14 V CB 1.790 33.636 31.823 0.040 0.000 1.057 14 V HN 0.215 nan 8.190 nan 0.000 0.436 15 V N 3.785 123.624 119.914 -0.125 0.000 2.530 15 V HA 0.469 4.593 4.120 0.007 0.000 0.282 15 V C 0.356 176.386 176.094 -0.107 0.000 1.048 15 V CA 0.043 62.231 62.300 -0.187 0.000 0.997 15 V CB 0.683 32.414 31.823 -0.154 0.000 0.987 15 V HN 0.902 nan 8.190 nan 0.000 0.477 16 I N 1.301 121.795 120.570 -0.127 0.000 3.067 16 I HA 0.830 5.004 4.170 0.007 0.000 0.312 16 I C -0.547 175.509 176.117 -0.101 0.000 1.073 16 I CA -1.007 60.214 61.300 -0.133 0.000 1.016 16 I CB 2.359 40.216 38.000 -0.238 0.000 1.227 16 I HN 0.535 nan 8.210 nan 0.000 0.456 17 E N 2.143 122.288 120.200 -0.092 0.000 2.183 17 E HA 0.560 4.914 4.350 0.007 0.000 0.271 17 E C -1.471 175.090 176.600 -0.066 0.000 0.919 17 E CA -0.671 55.698 56.400 -0.053 0.000 0.781 17 E CB 1.744 31.426 29.700 -0.030 0.000 1.140 17 E HN 0.578 nan 8.360 nan 0.000 0.402 18 K N 3.611 123.990 120.400 -0.035 0.000 2.512 18 K HA 0.468 4.792 4.320 0.007 0.000 0.263 18 K C -2.683 173.918 176.600 0.001 0.000 0.966 18 K CA -2.220 54.050 56.287 -0.028 0.000 0.851 18 K CB 1.856 34.335 32.500 -0.035 0.000 1.395 18 K HN 0.330 nan 8.250 nan 0.000 0.440 19 P HA 0.126 nan 4.420 nan 0.000 0.275 19 P C -0.909 176.394 177.300 0.004 0.000 1.228 19 P CA -0.442 62.658 63.100 -0.000 0.000 0.786 19 P CB 0.545 32.244 31.700 -0.002 0.000 0.927 20 R N 3.551 124.037 120.500 -0.024 0.000 2.522 20 R HA 0.123 4.468 4.340 0.007 0.000 0.284 20 R C -1.707 174.569 176.300 -0.040 0.000 1.032 20 R CA -0.994 55.071 56.100 -0.058 0.000 1.049 20 R CB -0.306 29.864 30.300 -0.216 0.000 0.956 20 R HN 0.441 nan 8.270 nan 0.000 0.422 21 P HA 0.055 nan 4.420 nan 0.000 0.272 21 P C -1.231 176.060 177.300 -0.014 0.000 1.230 21 P CA 0.021 63.134 63.100 0.022 0.000 0.788 21 P CB 0.784 32.533 31.700 0.081 0.000 0.949 22 E N 1.806 122.005 120.200 -0.001 0.000 2.187 22 E HA 0.350 4.704 4.350 0.007 0.000 0.268 22 E C -2.186 174.421 176.600 0.011 0.000 0.896 22 E CA -2.046 54.346 56.400 -0.013 0.000 0.766 22 E CB 1.258 30.948 29.700 -0.016 0.000 1.142 22 E HN 0.408 nan 8.360 nan 0.000 0.408 23 P HA 0.084 nan 4.420 nan 0.000 0.276 23 P C -0.484 176.828 177.300 0.020 0.000 1.230 23 P CA -0.013 63.101 63.100 0.024 0.000 0.776 23 P CB 1.160 32.868 31.700 0.013 0.000 0.888 24 E N 0.524 120.743 120.200 0.031 0.000 2.359 24 E HA 0.191 4.545 4.350 0.007 0.000 0.255 24 E C 0.192 176.804 176.600 0.020 0.000 1.191 24 E CA -0.729 55.686 56.400 0.025 0.000 0.952 24 E CB 0.393 30.112 29.700 0.032 0.000 1.152 24 E HN 0.359 nan 8.360 nan 0.000 0.496 25 S N -0.726 114.983 115.700 0.014 0.000 2.549 25 S HA 0.263 4.737 4.470 0.007 0.000 0.286 25 S C 0.960 175.566 174.600 0.010 0.000 1.314 25 S CA 0.829 59.035 58.200 0.009 0.000 1.062 25 S CB -0.113 63.090 63.200 0.005 0.000 0.865 25 S HN 0.755 nan 8.310 nan 0.000 0.498 26 G N 3.387 112.189 108.800 0.004 0.000 2.179 26 G HA2 -0.196 3.769 3.960 0.007 0.000 0.260 26 G HA3 -0.196 3.769 3.960 0.007 0.000 0.260 26 G C -0.196 174.708 174.900 0.007 0.000 0.977 26 G CA 0.426 45.525 45.100 -0.002 0.000 0.641 26 G HN 0.709 nan 8.290 nan 0.000 0.533 27 E N 0.146 120.359 120.200 0.021 0.000 2.207 27 E HA 0.684 5.038 4.350 0.007 0.000 0.270 27 E C 0.223 176.837 176.600 0.022 0.000 0.927 27 E CA -0.200 56.223 56.400 0.038 0.000 0.799 27 E CB 1.878 31.615 29.700 0.061 0.000 1.172 27 E HN 0.572 nan 8.360 nan 0.000 0.404 28 A N 2.076 124.909 122.820 0.021 0.000 2.306 28 A HA 0.513 4.837 4.320 0.007 0.000 0.330 28 A C -1.000 176.572 177.584 -0.020 0.000 1.146 28 A CA -0.634 51.400 52.037 -0.006 0.000 0.827 28 A CB 0.716 19.704 19.000 -0.019 0.000 1.178 28 A HN 0.471 nan 8.150 nan 0.000 0.490 29 L N 2.330 123.530 121.223 -0.038 0.000 2.275 29 L HA 0.619 4.963 4.340 0.007 0.000 0.288 29 L C -0.763 176.041 176.870 -0.109 0.000 1.046 29 L CA 0.050 54.858 54.840 -0.054 0.000 0.805 29 L CB 1.306 43.349 42.059 -0.027 0.000 1.193 29 L HN 0.390 nan 8.230 nan 0.000 0.426 30 V N 5.615 125.360 119.914 -0.282 0.000 2.555 30 V HA 0.519 4.643 4.120 0.007 0.000 0.302 30 V C -0.053 175.815 176.094 -0.376 0.000 1.038 30 V CA -0.804 61.221 62.300 -0.458 0.000 0.887 30 V CB 1.679 32.902 31.823 -1.001 0.000 0.991 30 V HN 0.747 nan 8.190 nan 0.000 0.434 31 R N 2.392 122.740 120.500 -0.255 0.000 2.202 31 R HA 0.392 4.736 4.340 0.007 0.000 0.334 31 R C -0.178 175.934 176.300 -0.314 0.000 1.036 31 R CA -0.306 55.546 56.100 -0.412 0.000 0.878 31 R CB 0.764 30.873 30.300 -0.318 0.000 1.067 31 R HN 0.827 nan 8.270 nan 0.000 0.457 32 T N 5.639 120.014 114.554 -0.298 0.000 2.902 32 T HA 0.064 4.418 4.350 0.007 0.000 0.301 32 T C 1.327 175.997 174.700 -0.050 0.000 1.012 32 T CA -0.026 62.016 62.100 -0.098 0.000 1.151 32 T CB 0.769 69.501 68.868 -0.227 0.000 0.946 32 T HN 0.549 nan 8.240 nan 0.000 0.542 33 L N 2.210 123.455 121.223 0.035 0.000 2.296 33 L HA 0.355 4.699 4.340 0.007 0.000 0.193 33 L C 1.132 178.100 176.870 0.163 0.000 1.123 33 L CA 0.508 55.397 54.840 0.082 0.000 0.805 33 L CB 0.077 42.175 42.059 0.065 0.000 1.004 33 L HN 0.413 nan 8.230 nan 0.000 0.478 34 R N -0.779 119.821 120.500 0.166 0.000 2.725 34 R HA 0.657 5.001 4.340 0.007 0.000 0.277 34 R C -1.604 174.766 176.300 0.117 0.000 0.987 34 R CA -0.587 55.613 56.100 0.167 0.000 0.901 34 R CB 2.966 33.374 30.300 0.179 0.000 1.207 34 R HN -0.213 nan 8.270 nan 0.000 0.463 35 V N 1.198 121.130 119.914 0.030 0.000 2.577 35 V HA 0.529 4.653 4.120 0.007 0.000 0.303 35 V C 0.327 176.275 176.094 -0.244 0.000 1.042 35 V CA -0.865 61.421 62.300 -0.023 0.000 0.872 35 V CB 1.955 33.816 31.823 0.065 0.000 0.998 35 V HN 0.954 nan 8.190 nan 0.000 0.423 36 G N 2.757 111.398 108.800 -0.264 0.000 2.507 36 G HA2 0.542 4.506 3.960 0.007 0.000 0.271 36 G HA3 0.542 4.506 3.960 0.007 0.000 0.271 36 G C -0.752 174.020 174.900 -0.213 0.000 1.189 36 G CA -0.360 44.526 45.100 -0.357 0.000 0.859 36 G HN 0.575 nan 8.290 nan 0.000 0.542 37 V N 2.190 121.980 119.914 -0.207 0.000 2.417 37 V HA 0.441 4.565 4.120 0.007 0.000 0.291 37 V C -0.423 175.646 176.094 -0.041 0.000 1.024 37 V CA -0.605 61.593 62.300 -0.170 0.000 0.861 37 V CB 1.330 32.951 31.823 -0.336 0.000 0.985 37 V HN 1.004 nan 8.190 nan 0.000 0.436 38 D N 3.287 123.708 120.400 0.036 0.000 2.727 38 D HA 0.415 5.060 4.640 0.007 0.000 0.264 38 D C 1.349 177.799 176.300 0.251 0.000 1.101 38 D CA 0.066 54.156 54.000 0.151 0.000 1.122 38 D CB 1.266 42.161 40.800 0.159 0.000 1.390 38 D HN 0.447 nan 8.370 nan 0.000 0.606 39 G N -0.829 108.127 108.800 0.259 0.000 2.505 39 G HA2 -0.296 3.668 3.960 0.007 0.000 0.220 39 G HA3 -0.296 3.668 3.960 0.007 0.000 0.220 39 G C 1.248 176.296 174.900 0.245 0.000 1.145 39 G CA 1.794 47.053 45.100 0.266 0.000 0.761 39 G HN 0.575 nan 8.290 nan 0.000 0.571 40 T N 0.891 115.575 114.554 0.216 0.000 2.788 40 T HA -0.084 4.270 4.350 0.007 0.000 0.268 40 T C 1.916 176.744 174.700 0.213 0.000 1.044 40 T CA 1.367 63.588 62.100 0.202 0.000 1.139 40 T CB -0.234 68.745 68.868 0.185 0.000 0.867 40 T HN 0.326 nan 8.240 nan 0.000 0.454 41 D N 0.432 120.957 120.400 0.207 0.000 2.117 41 D HA -0.108 4.536 4.640 0.007 0.000 0.198 41 D C 2.031 178.386 176.300 0.092 0.000 0.982 41 D CA 0.999 55.083 54.000 0.140 0.000 0.828 41 D CB -0.168 40.705 40.800 0.120 0.000 0.967 41 D HN 0.479 nan 8.370 nan 0.000 0.464 42 H N 0.794 119.985 119.070 0.202 0.000 2.299 42 H HA -0.078 4.482 4.556 0.007 0.000 0.302 42 H C 2.106 177.504 175.328 0.117 0.000 1.078 42 H CA 1.122 57.266 56.048 0.160 0.000 1.323 42 H CB -0.057 29.790 29.762 0.142 0.000 1.381 42 H HN 0.134 nan 8.280 nan 0.000 0.498 43 E N 0.764 121.110 120.200 0.244 0.000 2.085 43 E HA -0.112 4.242 4.350 0.007 0.000 0.194 43 E C 2.375 179.072 176.600 0.162 0.000 0.994 43 E CA 1.000 57.505 56.400 0.174 0.000 0.801 43 E CB -0.176 29.618 29.700 0.156 0.000 0.743 43 E HN 0.102 nan 8.360 nan 0.000 0.453 44 V N 0.430 120.441 119.914 0.162 0.000 2.515 44 V HA -0.192 3.932 4.120 0.007 0.000 0.250 44 V C 2.242 178.407 176.094 0.118 0.000 1.058 44 V CA 1.411 63.792 62.300 0.134 0.000 1.064 44 V CB -0.343 31.544 31.823 0.106 0.000 0.675 44 V HN 0.319 nan 8.190 nan 0.000 0.461 45 I N 0.130 120.760 120.570 0.100 0.000 2.202 45 I HA -0.205 3.970 4.170 0.007 0.000 0.242 45 I C 2.643 178.811 176.117 0.086 0.000 1.091 45 I CA 1.438 62.779 61.300 0.069 0.000 1.368 45 I CB -0.450 37.562 38.000 0.020 0.000 1.058 45 I HN 0.299 nan 8.210 nan 0.000 0.410 46 A N -0.227 122.650 122.820 0.096 0.000 1.858 46 A HA -0.007 4.317 4.320 0.007 0.000 0.216 46 A C 2.031 179.656 177.584 0.070 0.000 1.190 46 A CA 2.262 54.345 52.037 0.077 0.000 0.617 46 A CB -0.739 18.308 19.000 0.078 0.000 0.827 46 A HN 0.533 nan 8.150 nan 0.000 0.443 47 G N -3.043 105.807 108.800 0.083 0.000 4.040 47 G HA2 0.300 4.264 3.960 0.007 0.000 0.192 47 G HA3 0.300 4.264 3.960 0.007 0.000 0.192 47 G C 0.717 175.665 174.900 0.081 0.000 0.963 47 G CA 0.314 45.457 45.100 0.072 0.000 0.886 47 G HN 1.152 nan 8.290 nan 0.000 0.333 48 G N -0.097 108.755 108.800 0.087 0.000 2.544 48 G HA2 0.507 4.471 3.960 0.007 0.000 0.242 48 G HA3 0.507 4.471 3.960 0.007 0.000 0.242 48 G C 0.094 175.097 174.900 0.173 0.000 1.247 48 G CA 1.163 46.326 45.100 0.105 0.000 0.840 48 G HN 1.489 nan 8.290 nan 0.000 0.578 49 H N -0.944 118.152 119.070 0.044 0.000 3.934 49 H HA 0.131 4.691 4.556 0.007 0.000 0.263 49 H C 0.745 176.103 175.328 0.049 0.000 0.639 49 H CA 2.112 58.187 56.048 0.045 0.000 0.754 49 H CB -0.490 29.300 29.762 0.047 0.000 1.253 49 H HN 2.525 nan 8.280 nan 0.000 0.299 50 G N 1.564 110.119 108.800 -0.410 0.000 2.660 50 G HA2 0.513 4.477 3.960 0.007 0.000 0.247 50 G HA3 0.513 4.477 3.960 0.007 0.000 0.247 50 G C 0.140 174.985 174.900 -0.092 0.000 1.328 50 G CA 0.230 45.187 45.100 -0.238 0.000 0.884 50 G HN 2.059 nan 8.290 nan 0.000 0.531 51 G N -2.069 106.708 108.800 -0.038 0.000 2.473 51 G HA2 0.628 4.592 3.960 0.007 0.000 0.298 51 G HA3 0.628 4.592 3.960 0.007 0.000 0.298 51 G C -0.837 174.103 174.900 0.068 0.000 1.575 51 G CA -0.367 44.758 45.100 0.042 0.000 0.846 51 G HN 1.013 nan 8.290 nan 0.000 0.585 52 F N 0.893 120.738 119.950 -0.175 0.000 2.444 52 F HA 0.476 5.008 4.527 0.007 0.000 0.331 52 F C -1.389 174.228 175.800 -0.304 0.000 1.167 52 F CA -1.835 56.033 58.000 -0.218 0.000 1.262 52 F CB 0.461 39.368 39.000 -0.155 0.000 1.196 52 F HN 0.146 nan 8.300 nan 0.000 0.583 53 P HA 0.069 nan 4.420 nan 0.000 0.271 53 P C -0.844 176.346 177.300 -0.184 0.000 1.218 53 P CA -0.480 62.389 63.100 -0.385 0.000 0.780 53 P CB 0.384 31.726 31.700 -0.598 0.000 0.901 54 E N 1.335 121.441 120.200 -0.157 0.000 2.415 54 E HA 0.258 4.612 4.350 0.007 0.000 0.263 54 E C 1.015 177.590 176.600 -0.043 0.000 0.995 54 E CA 0.754 57.114 56.400 -0.067 0.000 0.915 54 E CB -0.577 29.103 29.700 -0.034 0.000 0.951 54 E HN 0.748 nan 8.360 nan 0.000 0.449 55 G N 3.433 112.224 108.800 -0.016 0.000 2.148 55 G HA2 -0.246 3.718 3.960 0.007 0.000 0.254 55 G HA3 -0.246 3.718 3.960 0.007 0.000 0.254 55 G C -0.135 174.780 174.900 0.025 0.000 0.981 55 G CA 0.278 45.381 45.100 0.004 0.000 0.670 55 G HN 0.542 nan 8.290 nan 0.000 0.528 56 E N 0.235 120.451 120.200 0.026 0.000 2.207 56 E HA 0.296 4.650 4.350 0.007 0.000 0.270 56 E C 0.412 177.103 176.600 0.152 0.000 0.927 56 E CA -0.208 56.226 56.400 0.057 0.000 0.799 56 E CB 1.203 30.865 29.700 -0.063 0.000 1.172 56 E HN 0.343 nan 8.360 nan 0.000 0.404 57 D N 1.083 121.624 120.400 0.235 0.000 2.340 57 D HA -0.062 4.582 4.640 0.007 0.000 0.220 57 D C 0.445 177.029 176.300 0.474 0.000 1.039 57 D CA 0.506 54.677 54.000 0.285 0.000 0.866 57 D CB 0.222 41.151 40.800 0.215 0.000 0.913 57 D HN 0.499 nan 8.370 nan 0.000 0.523 58 H N -1.816 117.444 119.070 0.318 0.000 2.990 58 H HA 0.584 5.144 4.556 0.007 0.000 0.336 58 H C -1.919 173.251 175.328 -0.263 0.000 1.306 58 H CA -1.210 54.924 56.048 0.144 0.000 1.118 58 H CB 1.250 31.043 29.762 0.051 0.000 1.856 58 H HN -0.020 nan 8.280 nan 0.000 0.538 59 L N 1.820 122.687 121.223 -0.593 0.000 2.404 59 L HA 0.377 4.721 4.340 0.007 0.000 0.272 59 L C -1.061 175.745 176.870 -0.108 0.000 0.980 59 L CA -0.624 53.916 54.840 -0.499 0.000 0.836 59 L CB 1.575 43.064 42.059 -0.949 0.000 1.238 59 L HN 0.520 nan 8.230 nan 0.000 0.408 60 V N 6.219 126.192 119.914 0.098 0.000 2.529 60 V HA 0.114 4.239 4.120 0.007 0.000 0.292 60 V C 0.835 176.909 176.094 -0.033 0.000 1.028 60 V CA 0.031 62.336 62.300 0.008 0.000 1.074 60 V CB 0.429 32.220 31.823 -0.055 0.000 0.958 60 V HN 0.659 nan 8.190 nan 0.000 0.481 61 L N 3.826 125.043 121.223 -0.010 0.000 2.490 61 L HA 0.779 5.123 4.340 0.007 0.000 0.245 61 L C 0.846 177.739 176.870 0.038 0.000 1.185 61 L CA 0.111 54.965 54.840 0.023 0.000 0.813 61 L CB 0.536 42.649 42.059 0.090 0.000 1.233 61 L HN 0.906 nan 8.230 nan 0.000 0.489 62 G N 0.246 109.098 108.800 0.087 0.000 3.190 62 G HA2 -0.136 3.828 3.960 0.007 0.000 0.686 62 G HA3 -0.136 3.828 3.960 0.007 0.000 0.686 62 G C -0.253 174.722 174.900 0.126 0.000 1.033 62 G CA -0.037 45.115 45.100 0.086 0.000 0.797 62 G HN 1.073 nan 8.290 nan 0.000 0.567 63 H N 0.173 119.326 119.070 0.138 0.000 3.233 63 H HA 0.282 4.842 4.556 0.007 0.000 0.263 63 H C 0.083 175.589 175.328 0.296 0.000 1.168 63 H CA 0.432 56.621 56.048 0.234 0.000 1.159 63 H CB 1.045 30.896 29.762 0.148 0.000 1.593 63 H HN 0.556 nan 8.280 nan 0.000 0.580 64 E N 1.807 121.953 120.200 -0.089 0.000 2.173 64 E HA 0.627 4.981 4.350 0.007 0.000 0.249 64 E C -0.909 175.734 176.600 0.072 0.000 0.923 64 E CA -0.591 55.805 56.400 -0.007 0.000 0.754 64 E CB 1.661 31.312 29.700 -0.083 0.000 1.177 64 E HN 0.442 nan 8.360 nan 0.000 0.430 65 A N 2.260 125.096 122.820 0.028 0.000 2.423 65 A HA 0.760 5.084 4.320 0.007 0.000 0.304 65 A C -1.212 176.390 177.584 0.030 0.000 1.104 65 A CA -0.735 51.288 52.037 -0.023 0.000 0.757 65 A CB 2.128 20.949 19.000 -0.298 0.000 1.313 65 A HN 0.358 nan 8.150 nan 0.000 0.423 66 V N 0.350 120.318 119.914 0.090 0.000 2.841 66 V HA 0.896 5.020 4.120 0.007 0.000 0.310 66 V C 0.051 176.204 176.094 0.098 0.000 1.090 66 V CA 0.662 63.015 62.300 0.088 0.000 0.930 66 V CB 1.934 33.806 31.823 0.082 0.000 1.014 66 V HN 1.816 nan 8.190 nan 0.000 0.425 67 G N 3.003 111.848 108.800 0.074 0.000 2.687 67 G HA2 0.638 4.603 3.960 0.007 0.000 0.291 67 G HA3 0.638 4.603 3.960 0.007 0.000 0.291 67 G C -1.774 173.105 174.900 -0.035 0.000 1.420 67 G CA -0.156 44.953 45.100 0.016 0.000 0.796 67 G HN 1.250 nan 8.290 nan 0.000 0.485 68 V N 0.241 120.110 119.914 -0.076 0.000 2.495 68 V HA 0.615 4.739 4.120 0.007 0.000 0.298 68 V C -0.246 175.798 176.094 -0.083 0.000 1.031 68 V CA -0.673 61.590 62.300 -0.062 0.000 0.871 68 V CB 1.550 33.349 31.823 -0.040 0.000 0.988 68 V HN 0.638 nan 8.190 nan 0.000 0.432 69 V N 7.674 127.549 119.914 -0.064 0.000 2.479 69 V HA 0.094 4.218 4.120 0.007 0.000 0.281 69 V C 1.142 177.218 176.094 -0.029 0.000 1.031 69 V CA 0.928 63.191 62.300 -0.061 0.000 1.038 69 V CB 1.088 32.885 31.823 -0.044 0.000 0.981 69 V HN 0.941 nan 8.190 nan 0.000 0.478 70 V N 0.572 120.478 119.914 -0.012 0.000 3.379 70 V HA 0.387 4.511 4.120 0.007 0.000 0.249 70 V C 0.446 176.545 176.094 0.008 0.000 1.184 70 V CA 0.528 62.841 62.300 0.023 0.000 1.106 70 V CB 0.541 32.422 31.823 0.097 0.000 0.826 70 V HN 0.747 nan 8.190 nan 0.000 0.465 71 D N 1.411 121.807 120.400 -0.007 0.000 2.476 71 D HA 0.409 5.053 4.640 0.007 0.000 0.251 71 D C -2.234 174.055 176.300 -0.018 0.000 1.291 71 D CA -1.909 52.082 54.000 -0.015 0.000 0.939 71 D CB 2.409 43.196 40.800 -0.023 0.000 1.221 71 D HN 0.107 nan 8.370 nan 0.000 0.567 72 P HA -0.029 nan 4.420 nan 0.000 0.237 72 P C 0.586 177.878 177.300 -0.013 0.000 1.178 72 P CA 0.231 63.322 63.100 -0.016 0.000 0.766 72 P CB 0.321 32.012 31.700 -0.014 0.000 0.876 73 N N 1.664 120.356 118.700 -0.012 0.000 1.188 73 N HA -0.221 4.523 4.740 0.007 0.000 0.128 73 N C -0.096 175.409 175.510 -0.009 0.000 0.759 73 N CA 2.434 55.478 53.050 -0.010 0.000 0.905 73 N CB -1.722 36.761 38.487 -0.007 0.000 1.156 73 N HN 0.179 nan 8.380 nan 0.000 0.553 74 D N -0.412 119.983 120.400 -0.007 0.000 2.491 74 D HA 0.199 4.843 4.640 0.007 0.000 0.228 74 D C 0.439 176.733 176.300 -0.010 0.000 1.183 74 D CA 0.434 54.429 54.000 -0.008 0.000 0.827 74 D CB -0.896 39.900 40.800 -0.006 0.000 0.989 74 D HN 0.691 nan 8.370 nan 0.000 0.494 75 T N -3.228 111.319 114.554 -0.011 0.000 2.897 75 T HA 0.370 4.725 4.350 0.007 0.000 0.278 75 T C 0.691 175.382 174.700 -0.015 0.000 0.981 75 T CA -0.728 61.363 62.100 -0.015 0.000 0.973 75 T CB 1.724 70.583 68.868 -0.015 0.000 1.092 75 T HN -0.054 nan 8.240 nan 0.000 0.543 76 E N -0.123 120.066 120.200 -0.018 0.000 2.444 76 E HA 0.260 4.614 4.350 0.007 0.000 0.191 76 E C 0.011 176.601 176.600 -0.017 0.000 1.041 76 E CA -0.211 56.179 56.400 -0.017 0.000 0.883 76 E CB -0.008 29.682 29.700 -0.018 0.000 1.024 76 E HN 0.469 nan 8.360 nan 0.000 0.470 77 L N 1.232 122.444 121.223 -0.018 0.000 2.466 77 L HA 0.194 4.538 4.340 0.007 0.000 0.257 77 L C 0.481 177.341 176.870 -0.016 0.000 1.189 77 L CA 0.056 54.886 54.840 -0.018 0.000 0.813 77 L CB 0.655 42.702 42.059 -0.020 0.000 1.118 77 L HN -0.020 nan 8.230 nan 0.000 0.471 78 E N 0.318 120.509 120.200 -0.016 0.000 2.227 78 E HA 0.217 4.571 4.350 0.007 0.000 0.268 78 E C -1.026 175.565 176.600 -0.014 0.000 0.907 78 E CA -0.816 55.576 56.400 -0.013 0.000 0.786 78 E CB 1.916 31.609 29.700 -0.012 0.000 1.191 78 E HN 0.423 nan 8.360 nan 0.000 0.411 79 E N 0.527 120.720 120.200 -0.011 0.000 2.529 79 E HA 0.009 4.363 4.350 0.007 0.000 0.259 79 E C 0.617 177.211 176.600 -0.010 0.000 0.966 79 E CA 1.146 57.540 56.400 -0.010 0.000 0.937 79 E CB 0.106 29.802 29.700 -0.005 0.000 0.923 79 E HN 0.772 nan 8.360 nan 0.000 0.468 80 G N 3.869 112.661 108.800 -0.012 0.000 2.176 80 G HA2 -0.235 3.729 3.960 0.007 0.000 0.253 80 G HA3 -0.235 3.729 3.960 0.007 0.000 0.253 80 G C -0.220 174.669 174.900 -0.017 0.000 0.979 80 G CA 0.110 45.203 45.100 -0.012 0.000 0.641 80 G HN 0.655 nan 8.290 nan 0.000 0.530 81 D N 0.851 121.239 120.400 -0.020 0.000 2.455 81 D HA 0.330 4.974 4.640 0.007 0.000 0.241 81 D C 1.032 177.317 176.300 -0.026 0.000 1.138 81 D CA 0.101 54.088 54.000 -0.022 0.000 0.877 81 D CB 0.573 41.360 40.800 -0.022 0.000 1.187 81 D HN 0.135 nan 8.370 nan 0.000 0.451 82 I N 3.097 123.652 120.570 -0.025 0.000 2.325 82 I HA 0.155 4.329 4.170 0.007 0.000 0.291 82 I C 0.426 176.531 176.117 -0.021 0.000 1.019 82 I CA -0.626 60.658 61.300 -0.026 0.000 1.302 82 I CB 0.441 38.421 38.000 -0.033 0.000 1.401 82 I HN 0.049 nan 8.210 nan 0.000 0.485 83 V N 5.189 125.097 119.914 -0.010 0.000 2.914 83 V HA 0.761 4.885 4.120 0.007 0.000 0.314 83 V C -0.516 175.599 176.094 0.035 0.000 1.084 83 V CA -0.774 61.530 62.300 0.007 0.000 0.963 83 V CB 2.279 34.105 31.823 0.006 0.000 1.025 83 V HN 0.307 nan 8.190 nan 0.000 0.432 84 V N 4.417 124.358 119.914 0.046 0.000 2.448 84 V HA 0.554 4.678 4.120 0.007 0.000 0.295 84 V C -2.333 173.771 176.094 0.016 0.000 1.025 84 V CA -1.577 60.766 62.300 0.072 0.000 0.859 84 V CB 2.139 34.065 31.823 0.172 0.000 0.988 84 V HN 0.944 nan 8.190 nan 0.000 0.431 85 P HA 0.253 nan 4.420 nan 0.000 0.284 85 P C -0.008 177.222 177.300 -0.116 0.000 1.253 85 P CA -0.081 62.952 63.100 -0.113 0.000 0.800 85 P CB 1.078 32.568 31.700 -0.350 0.000 0.961 86 T N -0.856 113.562 114.554 -0.226 0.000 2.748 86 T HA 0.133 4.487 4.350 0.007 0.000 0.304 86 T C 1.228 176.002 174.700 0.123 0.000 1.041 86 T CA -0.352 61.621 62.100 -0.212 0.000 1.033 86 T CB -0.017 68.691 68.868 -0.266 0.000 0.995 86 T HN 0.119 nan 8.240 nan 0.000 0.536 87 V N 0.139 120.165 119.914 0.186 0.000 2.922 87 V HA 0.214 4.338 4.120 0.007 0.000 0.242 87 V C 1.589 177.752 176.094 0.114 0.000 1.094 87 V CA 0.618 63.049 62.300 0.217 0.000 1.106 87 V CB -0.485 31.477 31.823 0.232 0.000 0.799 87 V HN 0.726 nan 8.190 nan 0.000 0.474 88 R N 1.284 121.817 120.500 0.055 0.000 2.390 88 R HA 0.500 4.844 4.340 0.007 0.000 0.291 88 R C -0.403 175.954 176.300 0.094 0.000 1.070 88 R CA -0.270 55.884 56.100 0.090 0.000 1.014 88 R CB 0.760 31.053 30.300 -0.011 0.000 1.007 88 R HN 0.204 nan 8.270 nan 0.000 0.466 89 R N 2.440 123.072 120.500 0.221 0.000 2.795 89 R HA 0.432 4.776 4.340 0.007 0.000 0.275 89 R C -2.637 173.495 176.300 -0.280 0.000 0.981 89 R CA -2.548 53.559 56.100 0.013 0.000 0.917 89 R CB 1.483 31.811 30.300 0.046 0.000 1.202 89 R HN 0.456 nan 8.270 nan 0.000 0.469 90 P HA 0.095 nan 4.420 nan 0.000 0.269 90 P C -2.311 174.539 177.300 -0.750 0.000 1.209 90 P CA -0.904 61.523 63.100 -1.120 0.000 0.776 90 P CB -0.152 31.007 31.700 -0.902 0.000 0.876 91 P HA 0.069 nan 4.420 nan 0.000 0.279 91 P C 0.663 177.528 177.300 -0.725 0.000 1.282 91 P CA -0.179 62.163 63.100 -1.264 0.000 0.788 91 P CB 0.379 31.612 31.700 -0.778 0.000 1.139 92 A N 0.904 123.410 122.820 -0.523 0.000 1.892 92 A HA -0.220 4.104 4.320 0.007 0.000 0.218 92 A C 2.311 179.832 177.584 -0.105 0.000 1.188 92 A CA 2.968 54.951 52.037 -0.091 0.000 0.631 92 A CB -2.081 16.974 19.000 0.091 0.000 0.822 92 A HN 0.680 nan 8.150 nan 0.000 0.447 93 S N -1.515 114.111 115.700 -0.124 0.000 2.420 93 S HA 0.310 4.784 4.470 0.007 0.000 0.237 93 S C 1.263 175.807 174.600 -0.093 0.000 1.023 93 S CA 1.411 59.559 58.200 -0.087 0.000 0.991 93 S CB -0.920 62.233 63.200 -0.077 0.000 0.792 93 S HN 2.206 nan 8.310 nan 0.000 0.488 94 G N -0.430 108.283 108.800 -0.146 0.000 2.343 94 G HA2 0.126 4.090 3.960 0.007 0.000 0.562 94 G HA3 0.126 4.090 3.960 0.007 0.000 0.562 94 G C -0.368 174.441 174.900 -0.152 0.000 1.269 94 G CA -0.405 44.615 45.100 -0.134 0.000 1.011 94 G HN 0.506 nan 8.290 nan 0.000 0.498 95 T N 0.115 114.600 114.554 -0.114 0.000 2.791 95 T HA 0.474 4.828 4.350 0.007 0.000 0.323 95 T C 0.602 175.312 174.700 0.016 0.000 1.082 95 T CA 1.306 63.361 62.100 -0.075 0.000 1.084 95 T CB -0.086 68.777 68.868 -0.009 0.000 0.992 95 T HN 1.657 nan 8.240 nan 0.000 0.547 96 N N -0.517 118.261 118.700 0.130 0.000 3.039 96 N HA 0.228 4.973 4.740 0.007 0.000 0.257 96 N C 0.615 176.213 175.510 0.148 0.000 1.497 96 N CA -0.351 52.787 53.050 0.146 0.000 0.861 96 N CB 0.473 39.084 38.487 0.206 0.000 1.479 96 N HN 0.633 nan 8.380 nan 0.000 0.547 97 E N -0.623 119.588 120.200 0.018 0.000 2.118 97 E HA -0.300 4.055 4.350 0.007 0.000 0.195 97 E C 0.657 177.172 176.600 -0.141 0.000 0.992 97 E CA 1.365 57.692 56.400 -0.120 0.000 0.804 97 E CB -0.646 28.880 29.700 -0.291 0.000 0.741 97 E HN 0.630 nan 8.360 nan 0.000 0.458 98 Y N 0.023 120.357 120.300 0.057 0.000 2.181 98 Y HA -0.138 4.416 4.550 0.007 0.000 0.288 98 Y C 2.119 177.933 175.900 -0.144 0.000 1.146 98 Y CA 1.367 59.430 58.100 -0.062 0.000 1.164 98 Y CB -0.352 38.040 38.460 -0.113 0.000 0.982 98 Y HN -0.003 nan 8.280 nan 0.000 0.515 99 F N 0.070 120.106 119.950 0.142 0.000 2.163 99 F HA -0.128 4.403 4.527 0.007 0.000 0.297 99 F C 2.188 178.038 175.800 0.083 0.000 1.094 99 F CA 1.349 59.414 58.000 0.108 0.000 1.290 99 F CB -0.508 38.566 39.000 0.122 0.000 1.017 99 F HN 0.025 nan 8.300 nan 0.000 0.483 100 E N -0.003 120.326 120.200 0.215 0.000 2.110 100 E HA -0.171 4.183 4.350 0.007 0.000 0.193 100 E C 1.738 178.379 176.600 0.068 0.000 0.988 100 E CA 0.946 57.415 56.400 0.116 0.000 0.804 100 E CB -0.170 29.570 29.700 0.067 0.000 0.745 100 E HN 0.370 nan 8.360 nan 0.000 0.458 101 R N 0.829 121.349 120.500 0.033 0.000 2.335 101 R HA 0.004 4.348 4.340 0.007 0.000 0.223 101 R C -0.491 175.825 176.300 0.027 0.000 0.940 101 R CA 0.102 56.210 56.100 0.013 0.000 1.086 101 R CB 0.220 30.504 30.300 -0.027 0.000 1.073 101 R HN 0.041 nan 8.270 nan 0.000 0.504 102 D N 1.786 122.212 120.400 0.042 0.000 2.723 102 D HA -0.176 4.469 4.640 0.007 0.000 0.236 102 D C -0.395 175.857 176.300 -0.079 0.000 1.138 102 D CA 1.285 55.310 54.000 0.043 0.000 0.676 102 D CB -1.117 39.768 40.800 0.142 0.000 1.069 102 D HN 0.605 nan 8.370 nan 0.000 0.430 103 Q N -2.254 117.446 119.800 -0.166 0.000 2.903 103 Q HA 0.299 4.643 4.340 0.007 0.000 0.342 103 Q C -2.344 173.483 176.000 -0.289 0.000 0.808 103 Q CA -1.079 54.620 55.803 -0.174 0.000 1.004 103 Q CB 1.303 30.055 28.738 0.023 0.000 1.470 103 Q HN -0.038 nan 8.270 nan 0.000 0.387 104 P HA -0.207 nan 4.420 nan 0.000 0.222 104 P C 0.636 177.598 177.300 -0.563 0.000 1.147 104 P CA 1.287 63.853 63.100 -0.889 0.000 0.790 104 P CB 0.136 30.998 31.700 -1.397 0.000 0.780 105 D N -0.931 119.242 120.400 -0.379 0.000 2.310 105 D HA -0.120 4.524 4.640 0.007 0.000 0.212 105 D C 1.285 177.436 176.300 -0.248 0.000 0.965 105 D CA 0.921 54.776 54.000 -0.242 0.000 0.879 105 D CB -0.409 40.367 40.800 -0.041 0.000 0.921 105 D HN 0.133 nan 8.370 nan 0.000 0.510 106 M N 0.563 120.027 119.600 -0.228 0.000 2.428 106 M HA 0.285 4.769 4.480 0.007 0.000 0.239 106 M C 0.833 176.806 176.300 -0.546 0.000 1.121 106 M CA -0.526 54.641 55.300 -0.222 0.000 1.019 106 M CB -0.241 32.361 32.600 0.004 0.000 1.485 106 M HN -0.052 nan 8.290 nan 0.000 0.484 107 A N 3.493 125.913 122.820 -0.667 0.000 2.477 107 A HA 0.415 4.739 4.320 0.007 0.000 0.246 107 A C -1.988 175.402 177.584 -0.323 0.000 1.078 107 A CA -0.749 50.790 52.037 -0.830 0.000 0.770 107 A CB -0.633 18.199 19.000 -0.280 0.000 1.011 107 A HN 0.136 nan 8.150 nan 0.000 0.494 108 P HA 0.149 nan 4.420 nan 0.000 0.276 108 P C -0.480 176.895 177.300 0.124 0.000 1.261 108 P CA -0.514 62.574 63.100 -0.020 0.000 0.800 108 P CB 0.378 32.052 31.700 -0.043 0.000 1.066 109 D N -0.626 119.825 120.400 0.084 0.000 2.525 109 D HA 0.151 4.795 4.640 0.007 0.000 0.235 109 D C 1.545 177.748 176.300 -0.161 0.000 1.137 109 D CA 2.213 56.177 54.000 -0.060 0.000 0.868 109 D CB -0.363 40.426 40.800 -0.018 0.000 1.180 109 D HN 0.697 nan 8.370 nan 0.000 0.465 110 G N 3.332 111.931 108.800 -0.335 0.000 2.205 110 G HA2 -0.289 3.675 3.960 0.007 0.000 0.261 110 G HA3 -0.289 3.675 3.960 0.007 0.000 0.261 110 G C 0.918 175.698 174.900 -0.201 0.000 0.980 110 G CA 0.567 45.530 45.100 -0.228 0.000 0.632 110 G HN 0.541 nan 8.290 nan 0.000 0.533 111 M N -0.284 119.211 119.600 -0.174 0.000 2.576 111 M HA 0.425 4.909 4.480 0.007 0.000 0.322 111 M C 0.012 176.409 176.300 0.161 0.000 1.184 111 M CA -0.093 55.210 55.300 0.006 0.000 0.967 111 M CB 0.304 32.979 32.600 0.124 0.000 1.372 111 M HN 0.530 nan 8.290 nan 0.000 0.509 112 Y N -3.104 117.207 120.300 0.019 0.000 2.592 112 Y HA 0.680 5.234 4.550 0.006 0.000 0.334 112 Y C -1.714 174.226 175.900 0.066 0.000 1.136 112 Y CA -2.106 56.045 58.100 0.084 0.000 1.042 112 Y CB 0.646 39.216 38.460 0.183 0.000 1.325 112 Y HN -0.171 nan 8.280 nan 0.000 0.457 113 F N 1.166 121.239 119.950 0.205 0.000 2.440 113 F HA 0.614 5.145 4.527 0.007 0.000 0.328 113 F C -0.145 175.812 175.800 0.261 0.000 1.070 113 F CA -1.589 56.484 58.000 0.122 0.000 1.011 113 F CB 1.918 40.913 39.000 -0.007 0.000 1.226 113 F HN 0.588 nan 8.300 nan 0.000 0.491 114 E N 1.367 121.782 120.200 0.358 0.000 2.185 114 E HA 0.310 4.664 4.350 0.007 0.000 0.261 114 E C -0.701 175.916 176.600 0.029 0.000 0.879 114 E CA -0.816 55.692 56.400 0.181 0.000 0.756 114 E CB 1.531 31.321 29.700 0.151 0.000 1.152 114 E HN 0.374 nan 8.360 nan 0.000 0.416 115 R N 1.174 121.664 120.500 -0.017 0.000 2.522 115 R HA 0.140 4.484 4.340 0.007 0.000 0.284 115 R C 0.999 177.182 176.300 -0.195 0.000 1.032 115 R CA 0.960 56.946 56.100 -0.191 0.000 1.049 115 R CB 0.403 30.478 30.300 -0.376 0.000 0.956 115 R HN 0.944 nan 8.270 nan 0.000 0.422 116 G N 2.365 111.036 108.800 -0.215 0.000 2.184 116 G HA2 -0.289 3.675 3.960 0.007 0.000 0.264 116 G HA3 -0.289 3.675 3.960 0.007 0.000 0.264 116 G C 0.571 175.442 174.900 -0.050 0.000 0.975 116 G CA 0.512 45.543 45.100 -0.114 0.000 0.642 116 G HN 0.631 nan 8.290 nan 0.000 0.536 117 I N -1.884 118.639 120.570 -0.077 0.000 3.669 117 I HA 0.420 4.594 4.170 0.007 0.000 0.255 117 I C 0.355 176.409 176.117 -0.104 0.000 1.144 117 I CA 0.316 61.586 61.300 -0.050 0.000 1.447 117 I CB 1.091 39.072 38.000 -0.030 0.000 1.622 117 I HN 0.145 nan 8.210 nan 0.000 0.435 118 V N 1.165 121.015 119.914 -0.106 0.000 2.569 118 V HA 0.645 4.770 4.120 0.007 0.000 0.301 118 V C 0.431 176.362 176.094 -0.272 0.000 1.044 118 V CA 0.431 62.640 62.300 -0.151 0.000 0.874 118 V CB 0.948 32.706 31.823 -0.108 0.000 1.002 118 V HN 0.686 nan 8.190 nan 0.000 0.424 119 G N 4.717 113.235 108.800 -0.470 0.000 2.205 119 G HA2 0.076 4.041 3.960 0.007 0.000 0.261 119 G HA3 0.076 4.041 3.960 0.007 0.000 0.261 119 G C 0.372 174.555 174.900 -1.195 0.000 0.980 119 G CA 0.227 44.719 45.100 -1.013 0.000 0.632 119 G HN 2.249 nan 8.290 nan 0.000 0.533 120 A N -0.269 122.122 122.820 -0.715 0.000 2.520 120 A HA 0.686 5.010 4.320 0.007 0.000 0.298 120 A C -0.252 177.065 177.584 -0.445 0.000 1.051 120 A CA -0.599 51.112 52.037 -0.544 0.000 0.690 120 A CB 0.850 19.692 19.000 -0.263 0.000 1.281 120 A HN 0.449 nan 8.150 nan 0.000 0.402 121 H N 0.833 119.736 119.070 -0.277 0.000 2.897 121 H HA 0.289 4.849 4.556 0.007 0.000 0.347 121 H C 1.263 176.383 175.328 -0.346 0.000 1.068 121 H CA 1.384 57.267 56.048 -0.274 0.000 1.426 121 H CB 0.897 30.541 29.762 -0.196 0.000 1.410 121 H HN 0.905 nan 8.280 nan 0.000 0.597 122 G N 0.945 109.616 108.800 -0.214 0.000 2.546 122 G HA2 0.070 4.034 3.960 0.007 0.000 0.239 122 G HA3 0.070 4.034 3.960 0.007 0.000 0.239 122 G C -0.062 174.501 174.900 -0.562 0.000 1.476 122 G CA -0.283 44.538 45.100 -0.465 0.000 1.064 122 G HN 0.706 nan 8.290 nan 0.000 0.561 123 Y N -1.078 119.115 120.300 -0.178 0.000 2.500 123 Y HA 0.338 4.892 4.550 0.007 0.000 0.246 123 Y C 1.714 177.436 175.900 -0.297 0.000 1.146 123 Y CA -0.281 57.611 58.100 -0.348 0.000 1.230 123 Y CB 0.542 38.681 38.460 -0.536 0.000 1.214 123 Y HN 0.047 nan 8.280 nan 0.000 0.526 124 M N 2.262 121.814 119.600 -0.080 0.000 3.706 124 M HA 0.125 4.609 4.480 0.007 0.000 0.204 124 M C -0.271 175.947 176.300 -0.137 0.000 1.455 124 M CA 0.159 55.401 55.300 -0.097 0.000 1.659 124 M CB -0.531 32.182 32.600 0.188 0.000 1.076 124 M HN 0.148 nan 8.290 nan 0.000 0.577 125 S N -1.991 113.461 115.700 -0.413 0.000 2.579 125 S HA 0.398 4.872 4.470 0.007 0.000 0.272 125 S C 0.373 174.771 174.600 -0.337 0.000 1.141 125 S CA -1.072 57.029 58.200 -0.165 0.000 0.843 125 S CB 1.643 64.850 63.200 0.010 0.000 1.122 125 S HN 0.499 nan 8.310 nan 0.000 0.468 126 E N -0.165 120.017 120.200 -0.031 0.000 2.153 126 E HA 0.028 4.382 4.350 0.007 0.000 0.194 126 E C -0.652 175.684 176.600 -0.440 0.000 0.988 126 E CA 1.351 57.680 56.400 -0.119 0.000 0.811 126 E CB -0.056 29.692 29.700 0.080 0.000 0.746 126 E HN 0.568 nan 8.360 nan 0.000 0.466 127 F N -0.827 119.133 119.950 0.017 0.000 2.599 127 F HA 0.420 4.951 4.527 0.007 0.000 0.311 127 F C -0.456 175.420 175.800 0.126 0.000 1.076 127 F CA -1.404 56.591 58.000 -0.008 0.000 0.937 127 F CB 1.660 40.643 39.000 -0.029 0.000 1.282 127 F HN -0.189 nan 8.300 nan 0.000 0.460 128 F N -1.307 118.762 119.950 0.199 0.000 2.662 128 F HA 0.851 5.382 4.527 0.007 0.000 0.312 128 F C -0.851 175.047 175.800 0.162 0.000 1.113 128 F CA -1.164 56.942 58.000 0.176 0.000 0.951 128 F CB 1.332 40.468 39.000 0.226 0.000 1.344 128 F HN 0.470 nan 8.300 nan 0.000 0.462 129 T N -0.932 113.829 114.554 0.344 0.000 2.918 129 T HA 0.850 5.204 4.350 0.007 0.000 0.286 129 T C -0.750 174.181 174.700 0.386 0.000 1.026 129 T CA -0.686 61.549 62.100 0.225 0.000 1.031 129 T CB 1.599 70.560 68.868 0.155 0.000 1.046 129 T HN 0.840 nan 8.240 nan 0.000 0.479 130 S N 1.725 117.594 115.700 0.282 0.000 2.547 130 S HA 0.608 5.082 4.470 0.007 0.000 0.270 130 S C -3.001 171.718 174.600 0.198 0.000 1.150 130 S CA -1.046 57.336 58.200 0.304 0.000 0.850 130 S CB 1.876 65.314 63.200 0.396 0.000 1.118 130 S HN 0.645 nan 8.310 nan 0.000 0.461 131 P HA 0.087 nan 4.420 nan 0.000 0.265 131 P C 0.734 178.045 177.300 0.020 0.000 1.193 131 P CA 0.163 63.311 63.100 0.080 0.000 0.765 131 P CB 0.365 32.089 31.700 0.039 0.000 0.823 132 E N 4.802 124.985 120.200 -0.027 0.000 2.130 132 E HA -0.300 4.054 4.350 0.007 0.000 0.196 132 E C 1.396 177.935 176.600 -0.102 0.000 0.998 132 E CA 1.619 57.993 56.400 -0.044 0.000 0.806 132 E CB -0.109 29.564 29.700 -0.044 0.000 0.738 132 E HN 0.465 nan 8.360 nan 0.000 0.459 133 K N -0.632 119.636 120.400 -0.221 0.000 2.360 133 K HA -0.164 4.160 4.320 0.007 0.000 0.201 133 K C 0.617 177.031 176.600 -0.310 0.000 1.046 133 K CA 1.230 57.329 56.287 -0.314 0.000 0.945 133 K CB -0.149 32.091 32.500 -0.433 0.000 0.750 133 K HN 0.247 nan 8.250 nan 0.000 0.464 134 Y N 1.181 121.492 120.300 0.018 0.000 2.555 134 Y HA 0.380 4.934 4.550 0.007 0.000 0.259 134 Y C 0.081 175.939 175.900 -0.070 0.000 1.179 134 Y CA -0.736 57.353 58.100 -0.017 0.000 1.230 134 Y CB 0.375 38.887 38.460 0.087 0.000 1.146 134 Y HN -0.107 nan 8.280 nan 0.000 0.526 135 L N 0.880 122.130 121.223 0.045 0.000 2.305 135 L HA 0.525 4.869 4.340 0.007 0.000 0.284 135 L C -0.730 176.114 176.870 -0.042 0.000 1.013 135 L CA -0.866 53.982 54.840 0.013 0.000 0.819 135 L CB 1.730 43.812 42.059 0.038 0.000 1.227 135 L HN -0.277 nan 8.230 nan 0.000 0.417 136 V N 4.053 123.931 119.914 -0.060 0.000 2.370 136 V HA 0.360 4.484 4.120 0.007 0.000 0.279 136 V C 0.407 176.498 176.094 -0.005 0.000 1.029 136 V CA -0.707 61.567 62.300 -0.043 0.000 0.870 136 V CB 1.379 33.179 31.823 -0.037 0.000 0.984 136 V HN 0.682 nan 8.190 nan 0.000 0.451 137 R N 4.465 124.958 120.500 -0.012 0.000 2.537 137 R HA 0.504 4.848 4.340 0.007 0.000 0.280 137 R C -0.135 176.158 176.300 -0.012 0.000 1.058 137 R CA 0.073 56.165 56.100 -0.013 0.000 1.057 137 R CB 0.547 30.837 30.300 -0.017 0.000 0.973 137 R HN 0.830 nan 8.270 nan 0.000 0.438 138 I N -0.220 120.334 120.570 -0.027 0.000 3.002 138 I HA 0.613 4.787 4.170 0.007 0.000 0.310 138 I C -2.511 173.567 176.117 -0.066 0.000 1.087 138 I CA -3.385 57.884 61.300 -0.052 0.000 1.017 138 I CB 2.205 40.153 38.000 -0.087 0.000 1.226 138 I HN 0.334 nan 8.210 nan 0.000 0.443 139 P HA 0.131 nan 4.420 nan 0.000 0.266 139 P C 0.180 177.432 177.300 -0.081 0.000 1.195 139 P CA -0.111 62.946 63.100 -0.071 0.000 0.768 139 P CB 0.673 32.329 31.700 -0.073 0.000 0.838 140 R N 2.512 122.980 120.500 -0.052 0.000 2.105 140 R HA -0.151 4.193 4.340 0.007 0.000 0.239 140 R C 1.737 178.006 176.300 -0.051 0.000 1.135 140 R CA 2.175 58.248 56.100 -0.045 0.000 0.967 140 R CB -0.550 29.735 30.300 -0.026 0.000 0.861 140 R HN 0.569 nan 8.270 nan 0.000 0.442 141 S N -0.455 115.217 115.700 -0.048 0.000 2.555 141 S HA -0.084 4.390 4.470 0.007 0.000 0.230 141 S C 1.319 175.873 174.600 -0.076 0.000 0.978 141 S CA 0.584 58.763 58.200 -0.035 0.000 0.934 141 S CB 0.089 63.287 63.200 -0.004 0.000 0.766 141 S HN 0.493 nan 8.310 nan 0.000 0.533 142 Q N 0.133 119.825 119.800 -0.181 0.000 2.319 142 Q HA 0.405 4.749 4.340 0.007 0.000 0.202 142 Q C 2.055 177.895 176.000 -0.267 0.000 0.896 142 Q CA 0.322 55.892 55.803 -0.388 0.000 0.942 142 Q CB -0.022 28.299 28.738 -0.695 0.000 1.083 142 Q HN 0.724 nan 8.270 nan 0.000 0.510 143 A N 1.438 124.180 122.820 -0.130 0.000 1.902 143 A HA -0.230 4.094 4.320 0.007 0.000 0.217 143 A C 1.814 179.385 177.584 -0.021 0.000 1.181 143 A CA 1.330 53.328 52.037 -0.066 0.000 0.623 143 A CB -0.177 18.806 19.000 -0.029 0.000 0.818 143 A HN 0.317 nan 8.150 nan 0.000 0.443 144 E N -0.756 119.441 120.200 -0.005 0.000 2.153 144 E HA -0.055 4.299 4.350 0.007 0.000 0.194 144 E C 0.720 177.357 176.600 0.062 0.000 0.988 144 E CA 0.838 57.270 56.400 0.055 0.000 0.811 144 E CB -0.095 29.639 29.700 0.056 0.000 0.746 144 E HN 0.584 nan 8.360 nan 0.000 0.466 145 L N -0.340 120.838 121.223 -0.075 0.000 3.110 145 L HA 0.258 4.602 4.340 0.007 0.000 0.266 145 L C 1.657 178.208 176.870 -0.532 0.000 1.257 145 L CA -0.355 54.282 54.840 -0.340 0.000 1.038 145 L CB 0.850 42.883 42.059 -0.044 0.000 1.395 145 L HN 0.093 nan 8.230 nan 0.000 0.566 146 G N 0.660 109.269 108.800 -0.318 0.000 2.509 146 G HA2 -0.261 3.703 3.960 0.007 0.000 0.218 146 G HA3 -0.261 3.703 3.960 0.007 0.000 0.218 146 G C 1.252 176.058 174.900 -0.156 0.000 1.124 146 G CA 0.314 45.268 45.100 -0.244 0.000 0.776 146 G HN 0.528 nan 8.290 nan 0.000 0.547 147 F N -0.100 119.851 119.950 0.002 0.000 2.546 147 F HA 0.261 4.792 4.527 0.007 0.000 0.298 147 F C 1.808 177.612 175.800 0.008 0.000 1.120 147 F CA 0.106 58.107 58.000 0.001 0.000 1.456 147 F CB -0.330 38.669 39.000 -0.003 0.000 1.088 147 F HN 0.029 nan 8.300 nan 0.000 0.572 148 L N 0.163 121.149 121.223 -0.395 0.000 2.492 148 L HA -0.052 4.292 4.340 0.007 0.000 0.223 148 L C 2.264 179.102 176.870 -0.054 0.000 1.132 148 L CA -0.044 54.700 54.840 -0.161 0.000 0.850 148 L CB -0.421 41.537 42.059 -0.168 0.000 0.966 148 L HN 0.197 nan 8.230 nan 0.000 0.454 149 I N -0.005 120.517 120.570 -0.082 0.000 2.286 149 I HA -0.240 3.934 4.170 0.007 0.000 0.248 149 I C 2.615 178.573 176.117 -0.264 0.000 1.115 149 I CA 1.309 62.542 61.300 -0.111 0.000 1.392 149 I CB -0.871 37.085 38.000 -0.073 0.000 1.065 149 I HN 0.375 nan 8.210 nan 0.000 0.418 150 E N 1.643 121.723 120.200 -0.200 0.000 2.031 150 E HA -0.180 4.174 4.350 0.007 0.000 0.193 150 E C -0.540 175.955 176.600 -0.174 0.000 0.994 150 E CA 1.670 57.895 56.400 -0.293 0.000 0.800 150 E CB -1.094 28.645 29.700 0.065 0.000 0.752 150 E HN 0.250 nan 8.360 nan 0.000 0.447 151 P HA -0.119 nan 4.420 nan 0.000 0.216 151 P C 1.857 179.144 177.300 -0.021 0.000 1.150 151 P CA 1.137 64.246 63.100 0.014 0.000 0.837 151 P CB -0.236 31.502 31.700 0.062 0.000 0.786 152 I N 0.770 121.310 120.570 -0.049 0.000 2.208 152 I HA -0.251 3.923 4.170 0.007 0.000 0.245 152 I C 2.686 178.758 176.117 -0.074 0.000 1.097 152 I CA 2.083 63.357 61.300 -0.043 0.000 1.363 152 I CB -0.814 37.178 38.000 -0.013 0.000 1.051 152 I HN 0.090 nan 8.210 nan 0.000 0.413 153 S N 1.041 116.630 115.700 -0.185 0.000 2.402 153 S HA -0.129 4.345 4.470 0.007 0.000 0.229 153 S C 2.045 176.580 174.600 -0.109 0.000 1.021 153 S CA 0.642 58.724 58.200 -0.196 0.000 0.974 153 S CB -0.461 62.382 63.200 -0.594 0.000 0.800 153 S HN 0.259 nan 8.310 nan 0.000 0.484 154 I N 2.734 123.255 120.570 -0.082 0.000 2.163 154 I HA -0.149 4.026 4.170 0.007 0.000 0.243 154 I C 2.614 178.735 176.117 0.006 0.000 1.085 154 I CA 1.723 63.007 61.300 -0.027 0.000 1.347 154 I CB -2.096 35.923 38.000 0.032 0.000 1.044 154 I HN 0.376 nan 8.210 nan 0.000 0.408 155 T N 0.610 115.195 114.554 0.052 0.000 2.821 155 T HA -0.109 4.245 4.350 0.007 0.000 0.267 155 T C 1.755 176.478 174.700 0.038 0.000 1.046 155 T CA 0.887 63.050 62.100 0.106 0.000 1.139 155 T CB -0.086 68.793 68.868 0.019 0.000 0.871 155 T HN 0.311 nan 8.240 nan 0.000 0.454 156 E N 1.387 121.586 120.200 -0.001 0.000 2.085 156 E HA -0.160 4.194 4.350 0.007 0.000 0.194 156 E C 2.163 178.736 176.600 -0.044 0.000 0.994 156 E CA 1.070 57.484 56.400 0.023 0.000 0.801 156 E CB -0.224 29.536 29.700 0.100 0.000 0.743 156 E HN 0.500 nan 8.360 nan 0.000 0.453 157 K N 0.753 120.984 120.400 -0.282 0.000 2.025 157 K HA -0.085 4.240 4.320 0.007 0.000 0.207 157 K C 2.183 178.728 176.600 -0.090 0.000 1.049 157 K CA 1.209 57.214 56.287 -0.470 0.000 0.933 157 K CB -0.101 31.970 32.500 -0.714 0.000 0.714 157 K HN 0.050 nan 8.250 nan 0.000 0.438 158 A N 1.563 124.347 122.820 -0.060 0.000 1.908 158 A HA -0.140 4.184 4.320 0.007 0.000 0.218 158 A C 2.158 179.762 177.584 0.035 0.000 1.181 158 A CA 1.420 53.463 52.037 0.009 0.000 0.627 158 A CB -0.678 18.370 19.000 0.080 0.000 0.818 158 A HN 0.340 nan 8.150 nan 0.000 0.445 159 L N -0.953 120.245 121.223 -0.042 0.000 2.046 159 L HA -0.211 4.133 4.340 0.007 0.000 0.208 159 L C 2.685 179.303 176.870 -0.420 0.000 1.077 159 L CA 1.835 56.425 54.840 -0.417 0.000 0.747 159 L CB -0.626 41.168 42.059 -0.443 0.000 0.896 159 L HN 0.600 nan 8.230 nan 0.000 0.432 160 E N -0.293 119.857 120.200 -0.083 0.000 2.049 160 E HA -0.261 4.093 4.350 0.007 0.000 0.198 160 E C 2.165 178.790 176.600 0.043 0.000 1.007 160 E CA 1.498 57.925 56.400 0.045 0.000 0.809 160 E CB -0.020 29.774 29.700 0.157 0.000 0.749 160 E HN 0.572 nan 8.360 nan 0.000 0.450 161 H N -0.757 118.308 119.070 -0.009 0.000 2.363 161 H HA -0.041 4.519 4.556 0.007 0.000 0.301 161 H C 2.125 177.467 175.328 0.023 0.000 1.074 161 H CA 0.975 57.033 56.048 0.017 0.000 1.354 161 H CB -0.023 29.743 29.762 0.006 0.000 1.397 161 H HN 0.292 nan 8.280 nan 0.000 0.516 162 A N 1.341 124.238 122.820 0.129 0.000 1.883 162 A HA -0.221 4.104 4.320 0.007 0.000 0.217 162 A C 2.022 179.695 177.584 0.148 0.000 1.186 162 A CA 1.576 53.694 52.037 0.135 0.000 0.624 162 A CB -0.920 18.218 19.000 0.231 0.000 0.822 162 A HN 0.331 nan 8.150 nan 0.000 0.444 163 Y N -0.321 119.998 120.300 0.032 0.000 2.242 163 Y HA -0.008 4.546 4.550 0.007 0.000 0.291 163 Y C 2.960 178.831 175.900 -0.048 0.000 1.137 163 Y CA 0.093 58.190 58.100 -0.006 0.000 1.181 163 Y CB -1.319 37.174 38.460 0.055 0.000 0.989 163 Y HN 0.345 nan 8.280 nan 0.000 0.527 164 A N 0.049 122.944 122.820 0.124 0.000 1.940 164 A HA -0.214 4.110 4.320 0.007 0.000 0.219 164 A C 2.511 180.103 177.584 0.014 0.000 1.176 164 A CA 2.113 54.173 52.037 0.038 0.000 0.631 164 A CB -1.054 17.934 19.000 -0.019 0.000 0.814 164 A HN 0.487 nan 8.150 nan 0.000 0.446 165 S N -0.657 115.054 115.700 0.019 0.000 2.442 165 S HA -0.111 4.363 4.470 0.007 0.000 0.236 165 S C 1.514 176.098 174.600 -0.027 0.000 1.007 165 S CA 1.006 59.210 58.200 0.007 0.000 0.965 165 S CB -0.246 62.965 63.200 0.019 0.000 0.773 165 S HN 0.507 nan 8.310 nan 0.000 0.504 166 R N 1.447 121.864 120.500 -0.139 0.000 2.427 166 R HA 0.280 4.624 4.340 0.007 0.000 0.262 166 R C 1.688 177.787 176.300 -0.335 0.000 0.943 166 R CA 0.715 56.624 56.100 -0.319 0.000 1.081 166 R CB -0.516 29.253 30.300 -0.886 0.000 1.166 166 R HN 0.717 nan 8.270 nan 0.000 0.534 167 S N -0.584 115.045 115.700 -0.119 0.000 2.562 167 S HA 0.086 4.561 4.470 0.007 0.000 0.221 167 S C 1.724 176.303 174.600 -0.035 0.000 0.975 167 S CA 0.430 58.579 58.200 -0.086 0.000 0.918 167 S CB 0.308 63.493 63.200 -0.025 0.000 0.772 167 S HN 0.217 nan 8.310 nan 0.000 0.531 168 A N 0.754 123.604 122.820 0.050 0.000 2.238 168 A HA 0.526 4.850 4.320 0.007 0.000 0.208 168 A C 0.490 178.210 177.584 0.227 0.000 1.177 168 A CA -0.215 51.899 52.037 0.127 0.000 0.804 168 A CB -0.536 18.552 19.000 0.146 0.000 0.823 168 A HN 0.792 nan 8.150 nan 0.000 0.482 169 F N -3.258 116.711 119.950 0.032 0.000 2.692 169 F HA 0.656 5.187 4.527 0.007 0.000 0.320 169 F C -1.606 174.247 175.800 0.089 0.000 1.123 169 F CA -1.711 56.320 58.000 0.052 0.000 0.961 169 F CB 0.672 39.703 39.000 0.052 0.000 1.383 169 F HN -0.233 nan 8.300 nan 0.000 0.483 170 D N 1.729 122.203 120.400 0.125 0.000 2.393 170 D HA 0.096 4.740 4.640 0.007 0.000 0.232 170 D C -1.629 174.702 176.300 0.051 0.000 1.192 170 D CA 0.508 54.521 54.000 0.021 0.000 0.882 170 D CB 0.486 41.333 40.800 0.078 0.000 1.038 170 D HN 0.579 nan 8.370 nan 0.000 0.499 171 W N 2.586 123.624 121.300 -0.437 0.000 2.429 171 W HA 0.322 4.986 4.660 0.007 0.000 0.314 171 W C -0.894 175.504 176.519 -0.203 0.000 1.062 171 W CA -0.883 56.261 57.345 -0.335 0.000 1.211 171 W CB 1.122 30.197 29.460 -0.642 0.000 1.305 171 W HN 0.048 nan 8.180 nan 0.000 0.476 172 D N 8.161 128.305 120.400 -0.427 0.000 2.375 172 D HA 0.320 4.965 4.640 0.007 0.000 0.259 172 D C -2.405 173.491 176.300 -0.673 0.000 1.235 172 D CA -1.689 51.994 54.000 -0.527 0.000 0.924 172 D CB 1.363 42.002 40.800 -0.268 0.000 1.143 172 D HN 0.098 nan 8.370 nan 0.000 0.529 173 P HA 0.209 nan 4.420 nan 0.000 0.277 173 P C 0.242 177.313 177.300 -0.381 0.000 1.240 173 P CA -0.338 62.323 63.100 -0.731 0.000 0.798 173 P CB 1.630 32.779 31.700 -0.918 0.000 0.979 174 S N -0.594 115.053 115.700 -0.089 0.000 2.631 174 S HA 0.142 4.616 4.470 0.007 0.000 0.246 174 S C 0.516 175.250 174.600 0.223 0.000 1.068 174 S CA -0.009 58.198 58.200 0.011 0.000 0.995 174 S CB -0.322 62.874 63.200 -0.008 0.000 0.944 174 S HN 0.587 nan 8.310 nan 0.000 0.529 175 S N 0.834 116.712 115.700 0.296 0.000 2.513 175 S HA 0.903 5.377 4.470 0.007 0.000 0.299 175 S C -0.616 174.187 174.600 0.338 0.000 1.087 175 S CA -0.436 57.959 58.200 0.324 0.000 1.012 175 S CB 1.721 65.074 63.200 0.255 0.000 1.044 175 S HN 1.001 nan 8.310 nan 0.000 0.485 176 A N 2.148 125.100 122.820 0.220 0.000 2.449 176 A HA 0.803 5.127 4.320 0.007 0.000 0.302 176 A C -1.628 176.122 177.584 0.277 0.000 1.048 176 A CA -0.587 51.523 52.037 0.120 0.000 0.708 176 A CB 1.321 20.089 19.000 -0.386 0.000 1.274 176 A HN 0.987 nan 8.150 nan 0.000 0.410 177 F N 3.001 122.972 119.950 0.035 0.000 2.553 177 F HA 0.566 5.097 4.527 0.006 0.000 0.335 177 F C -1.027 174.757 175.800 -0.027 0.000 1.148 177 F CA -1.412 56.603 58.000 0.027 0.000 0.963 177 F CB 1.693 40.670 39.000 -0.040 0.000 1.217 177 F HN 0.322 nan 8.300 nan 0.000 0.441 178 V N 7.174 127.138 119.914 0.084 0.000 2.407 178 V HA 0.322 4.446 4.120 0.007 0.000 0.278 178 V C 0.061 175.995 176.094 -0.267 0.000 1.037 178 V CA -0.657 61.597 62.300 -0.078 0.000 0.900 178 V CB 1.439 33.253 31.823 -0.014 0.000 0.983 178 V HN 0.533 nan 8.190 nan 0.000 0.459 179 L N 5.317 126.345 121.223 -0.325 0.000 2.255 179 L HA 0.804 5.148 4.340 0.007 0.000 0.289 179 L C 0.684 177.499 176.870 -0.092 0.000 1.046 179 L CA -0.066 54.556 54.840 -0.365 0.000 0.816 179 L CB 0.717 42.500 42.059 -0.459 0.000 1.197 179 L HN 0.922 nan 8.230 nan 0.000 0.427 180 G N 2.766 111.546 108.800 -0.032 0.000 2.885 180 G HA2 -0.169 3.795 3.960 0.007 0.000 0.685 180 G HA3 -0.169 3.795 3.960 0.007 0.000 0.685 180 G C -0.457 174.487 174.900 0.074 0.000 1.216 180 G CA -0.571 44.560 45.100 0.051 0.000 0.790 180 G HN 0.791 nan 8.290 nan 0.000 0.631 181 N N 0.758 119.509 118.700 0.086 0.000 2.416 181 N HA 0.362 5.106 4.740 0.007 0.000 0.267 181 N C 0.837 176.390 175.510 0.071 0.000 1.294 181 N CA 0.397 53.501 53.050 0.089 0.000 0.891 181 N CB 0.848 39.398 38.487 0.105 0.000 1.238 181 N HN 1.034 nan 8.380 nan 0.000 0.508 182 G N 0.448 109.291 108.800 0.071 0.000 2.563 182 G HA2 0.268 4.232 3.960 0.007 0.000 0.283 182 G HA3 0.268 4.232 3.960 0.007 0.000 0.283 182 G C 0.940 175.885 174.900 0.075 0.000 1.309 182 G CA 0.035 45.175 45.100 0.066 0.000 1.022 182 G HN 0.217 nan 8.290 nan 0.000 0.501 183 S N -0.758 114.986 115.700 0.074 0.000 2.382 183 S HA -0.156 4.318 4.470 0.007 0.000 0.228 183 S C 2.281 176.935 174.600 0.090 0.000 1.027 183 S CA 1.323 59.569 58.200 0.076 0.000 0.991 183 S CB -0.365 62.880 63.200 0.076 0.000 0.823 183 S HN 0.357 nan 8.310 nan 0.000 0.469 184 L N 2.663 123.945 121.223 0.099 0.000 2.027 184 L HA 0.197 4.541 4.340 0.007 0.000 0.206 184 L C 2.555 179.473 176.870 0.081 0.000 1.074 184 L CA 1.986 56.890 54.840 0.107 0.000 0.745 184 L CB -1.431 40.717 42.059 0.148 0.000 0.898 184 L HN 0.386 nan 8.230 nan 0.000 0.433 185 G N -0.545 108.313 108.800 0.095 0.000 2.446 185 G HA2 -0.238 3.726 3.960 0.007 0.000 0.217 185 G HA3 -0.238 3.726 3.960 0.007 0.000 0.217 185 G C 1.595 176.508 174.900 0.022 0.000 1.168 185 G CA 1.149 46.284 45.100 0.058 0.000 0.771 185 G HN 0.422 nan 8.290 nan 0.000 0.551 186 L N -0.248 121.023 121.223 0.079 0.000 2.027 186 L HA 0.030 4.374 4.340 0.007 0.000 0.206 186 L C 2.923 179.892 176.870 0.165 0.000 1.074 186 L CA 0.447 55.372 54.840 0.142 0.000 0.745 186 L CB -0.471 41.707 42.059 0.198 0.000 0.898 186 L HN 0.167 nan 8.230 nan 0.000 0.433 187 L N -0.519 120.806 121.223 0.169 0.000 2.012 187 L HA -0.247 4.097 4.340 0.007 0.000 0.210 187 L C 2.654 179.469 176.870 -0.092 0.000 1.073 187 L CA 1.720 56.628 54.840 0.114 0.000 0.748 187 L CB -0.660 41.448 42.059 0.080 0.000 0.891 187 L HN 0.304 nan 8.230 nan 0.000 0.431 188 T N -0.176 114.287 114.554 -0.151 0.000 2.788 188 T HA -0.196 4.158 4.350 0.007 0.000 0.268 188 T C 1.769 176.317 174.700 -0.254 0.000 1.044 188 T CA 1.157 63.072 62.100 -0.308 0.000 1.139 188 T CB -0.226 68.229 68.868 -0.688 0.000 0.867 188 T HN 0.114 nan 8.240 nan 0.000 0.454 189 L N 1.453 122.562 121.223 -0.190 0.000 2.042 189 L HA 0.021 4.365 4.340 0.007 0.000 0.210 189 L C 2.606 179.340 176.870 -0.226 0.000 1.076 189 L CA 1.868 56.615 54.840 -0.155 0.000 0.749 189 L CB -0.980 41.034 42.059 -0.076 0.000 0.893 189 L HN 0.232 nan 8.230 nan 0.000 0.432 190 A N -0.961 121.624 122.820 -0.392 0.000 1.930 190 A HA -0.220 4.104 4.320 0.007 0.000 0.217 190 A C 2.255 179.633 177.584 -0.344 0.000 1.175 190 A CA 2.029 53.717 52.037 -0.583 0.000 0.627 190 A CB -0.534 17.689 19.000 -1.296 0.000 0.815 190 A HN 0.528 nan 8.150 nan 0.000 0.443 191 M N -0.630 118.820 119.600 -0.251 0.000 2.175 191 M HA -0.056 4.428 4.480 0.007 0.000 0.264 191 M C 1.961 178.223 176.300 -0.064 0.000 1.063 191 M CA 1.191 56.408 55.300 -0.140 0.000 1.119 191 M CB -0.434 32.100 32.600 -0.109 0.000 1.377 191 M HN 0.338 nan 8.290 nan 0.000 0.415 192 L N -0.163 121.018 121.223 -0.069 0.000 2.201 192 L HA -0.176 4.169 4.340 0.007 0.000 0.212 192 L C 2.525 179.442 176.870 0.079 0.000 1.105 192 L CA 1.024 55.877 54.840 0.021 0.000 0.775 192 L CB -0.587 41.415 42.059 -0.095 0.000 0.913 192 L HN 0.313 nan 8.230 nan 0.000 0.440 193 K N 0.347 120.735 120.400 -0.020 0.000 2.147 193 K HA -0.145 4.179 4.320 0.007 0.000 0.205 193 K C 1.672 178.276 176.600 0.006 0.000 1.049 193 K CA 1.654 57.935 56.287 -0.010 0.000 0.936 193 K CB 0.166 32.620 32.500 -0.077 0.000 0.722 193 K HN 0.354 nan 8.250 nan 0.000 0.446 194 V N -1.866 118.038 119.914 -0.015 0.000 3.621 194 V HA 0.109 4.233 4.120 0.007 0.000 0.285 194 V C 0.383 176.487 176.094 0.017 0.000 1.346 194 V CA -0.412 61.880 62.300 -0.013 0.000 1.104 194 V CB -0.135 31.659 31.823 -0.048 0.000 0.913 194 V HN 0.091 nan 8.190 nan 0.000 0.432 195 D N 1.858 122.299 120.400 0.068 0.000 2.488 195 D HA -0.068 4.576 4.640 0.007 0.000 0.238 195 D C 0.531 176.835 176.300 0.007 0.000 1.138 195 D CA 0.511 54.569 54.000 0.097 0.000 0.873 195 D CB 1.298 42.253 40.800 0.258 0.000 1.183 195 D HN 0.280 nan 8.370 nan 0.000 0.458 196 D N 2.774 123.163 120.400 -0.020 0.000 2.263 196 D HA -0.127 4.518 4.640 0.007 0.000 0.208 196 D C 1.456 177.639 176.300 -0.194 0.000 0.971 196 D CA 0.673 54.623 54.000 -0.084 0.000 0.867 196 D CB 0.301 41.066 40.800 -0.059 0.000 0.929 196 D HN 0.393 nan 8.370 nan 0.000 0.492 197 K N 0.227 120.443 120.400 -0.308 0.000 2.442 197 K HA -0.010 4.314 4.320 0.007 0.000 0.198 197 K C 1.028 177.261 176.600 -0.611 0.000 1.042 197 K CA 0.527 56.473 56.287 -0.569 0.000 0.958 197 K CB -0.182 31.772 32.500 -0.911 0.000 0.766 197 K HN 0.166 nan 8.250 nan 0.000 0.474 198 G N 2.134 110.682 108.800 -0.420 0.000 2.370 198 G HA2 -0.273 3.691 3.960 0.007 0.000 0.295 198 G HA3 -0.273 3.691 3.960 0.007 0.000 0.295 198 G C -0.571 174.142 174.900 -0.311 0.000 1.045 198 G CA -0.134 44.798 45.100 -0.280 0.000 1.199 198 G HN 0.251 nan 8.290 nan 0.000 0.513 199 Y N -0.358 119.899 120.300 -0.071 0.000 2.425 199 Y HA 0.322 4.876 4.550 0.007 0.000 0.331 199 Y C 1.702 177.583 175.900 -0.032 0.000 1.157 199 Y CA 0.237 58.313 58.100 -0.041 0.000 1.372 199 Y CB 0.778 39.245 38.460 0.012 0.000 1.253 199 Y HN 0.459 nan 8.280 nan 0.000 0.536 200 E N 1.381 121.654 120.200 0.122 0.000 2.201 200 E HA 0.036 4.391 4.350 0.007 0.000 0.193 200 E C -0.443 176.184 176.600 0.045 0.000 0.957 200 E CA 0.340 56.773 56.400 0.055 0.000 0.858 200 E CB 0.244 29.960 29.700 0.026 0.000 0.816 200 E HN 0.654 nan 8.360 nan 0.000 0.475 201 N N 0.921 119.669 118.700 0.079 0.000 2.399 201 N HA 0.357 5.101 4.740 0.007 0.000 0.280 201 N C -1.338 174.154 175.510 -0.030 0.000 1.008 201 N CA -0.229 52.812 53.050 -0.015 0.000 0.894 201 N CB 1.944 40.480 38.487 0.082 0.000 1.273 201 N HN -0.105 nan 8.380 nan 0.000 0.486 202 L N 2.375 123.459 121.223 -0.232 0.000 2.342 202 L HA 0.609 4.953 4.340 0.007 0.000 0.271 202 L C -1.168 175.451 176.870 -0.417 0.000 1.008 202 L CA -0.886 53.860 54.840 -0.156 0.000 0.818 202 L CB 1.017 43.026 42.059 -0.082 0.000 1.296 202 L HN 0.476 nan 8.230 nan 0.000 0.427 203 Y N 0.664 120.967 120.300 0.006 0.000 2.524 203 Y HA 0.520 5.075 4.550 0.007 0.000 0.347 203 Y C -0.477 175.559 175.900 0.226 0.000 1.005 203 Y CA -0.678 57.417 58.100 -0.007 0.000 1.025 203 Y CB 2.216 40.495 38.460 -0.302 0.000 1.275 203 Y HN 0.489 nan 8.280 nan 0.000 0.460 204 C N 4.135 123.646 119.300 0.352 0.000 2.481 204 C HA 0.700 5.164 4.460 0.007 0.000 0.324 204 C C -1.203 173.974 174.990 0.312 0.000 1.170 204 C CA -0.822 58.380 59.018 0.305 0.000 1.361 204 C CB 0.032 27.895 27.740 0.205 0.000 1.977 204 C HN 0.838 nan 8.230 nan 0.000 0.459 205 L N 5.918 127.262 121.223 0.201 0.000 2.292 205 L HA 0.856 5.200 4.340 0.007 0.000 0.284 205 L C 0.467 177.415 176.870 0.129 0.000 1.065 205 L CA 1.118 56.026 54.840 0.113 0.000 0.806 205 L CB 1.156 43.151 42.059 -0.106 0.000 1.175 205 L HN 0.938 nan 8.230 nan 0.000 0.431 206 G N 3.642 112.550 108.800 0.180 0.000 2.782 206 G HA2 0.573 4.538 3.960 0.007 0.000 0.304 206 G HA3 0.573 4.538 3.960 0.007 0.000 0.304 206 G C -1.202 173.823 174.900 0.209 0.000 1.315 206 G CA -0.646 44.612 45.100 0.262 0.000 0.791 206 G HN 0.668 nan 8.290 nan 0.000 0.519 207 R N -0.092 120.534 120.500 0.209 0.000 2.522 207 R HA 0.392 4.736 4.340 0.007 0.000 0.314 207 R C -0.554 175.832 176.300 0.142 0.000 1.178 207 R CA -0.758 55.431 56.100 0.148 0.000 1.294 207 R CB 0.549 30.880 30.300 0.050 0.000 1.345 207 R HN 0.207 nan 8.270 nan 0.000 0.710 208 R N 0.788 121.414 120.500 0.209 0.000 2.604 208 R HA 0.355 4.699 4.340 0.007 0.000 0.287 208 R C -0.692 175.671 176.300 0.106 0.000 0.970 208 R CA -0.774 55.383 56.100 0.095 0.000 0.946 208 R CB 1.213 31.515 30.300 0.003 0.000 1.127 208 R HN 0.229 nan 8.270 nan 0.000 0.473 209 D N 2.062 122.494 120.400 0.053 0.000 2.255 209 D HA 0.200 4.845 4.640 0.007 0.000 0.249 209 D C 0.305 176.610 176.300 0.007 0.000 1.078 209 D CA -0.341 53.687 54.000 0.047 0.000 0.896 209 D CB 1.301 42.121 40.800 0.033 0.000 1.194 209 D HN 0.064 nan 8.370 nan 0.000 0.429 210 R N 1.794 122.299 120.500 0.008 0.000 2.643 210 R HA 0.240 4.584 4.340 0.007 0.000 0.270 210 R C -1.717 174.578 176.300 -0.008 0.000 1.061 210 R CA -0.893 55.197 56.100 -0.017 0.000 1.107 210 R CB -0.095 30.202 30.300 -0.005 0.000 0.999 210 R HN 0.283 nan 8.270 nan 0.000 0.460 211 P HA 0.154 nan 4.420 nan 0.000 0.284 211 P C -1.235 176.041 177.300 -0.040 0.000 1.253 211 P CA -0.149 62.933 63.100 -0.030 0.000 0.800 211 P CB 1.013 32.700 31.700 -0.023 0.000 0.961 212 D N 2.591 122.953 120.400 -0.062 0.000 2.977 212 D HA 0.118 4.762 4.640 0.007 0.000 0.220 212 D C -2.189 174.070 176.300 -0.068 0.000 1.267 212 D CA -1.653 52.307 54.000 -0.067 0.000 0.884 212 D CB 2.812 43.556 40.800 -0.093 0.000 1.667 212 D HN 0.048 nan 8.370 nan 0.000 0.536 213 P HA -0.089 nan 4.420 nan 0.000 0.223 213 P C 1.332 178.623 177.300 -0.016 0.000 1.151 213 P CA 1.004 64.090 63.100 -0.023 0.000 0.787 213 P CB 0.109 31.802 31.700 -0.011 0.000 0.788 214 T N -2.323 112.210 114.554 -0.035 0.000 2.857 214 T HA -0.037 4.317 4.350 0.007 0.000 0.266 214 T C 2.028 176.691 174.700 -0.062 0.000 1.048 214 T CA 0.604 62.693 62.100 -0.020 0.000 1.139 214 T CB -1.205 67.656 68.868 -0.012 0.000 0.874 214 T HN -0.004 nan 8.240 nan 0.000 0.455 215 I N 1.927 122.385 120.570 -0.186 0.000 2.226 215 I HA -0.150 4.024 4.170 0.007 0.000 0.245 215 I C 2.386 178.431 176.117 -0.121 0.000 1.100 215 I CA 1.562 62.676 61.300 -0.310 0.000 1.374 215 I CB -0.459 37.242 38.000 -0.498 0.000 1.057 215 I HN 0.185 nan 8.210 nan 0.000 0.413 216 D N 1.052 121.411 120.400 -0.068 0.000 2.117 216 D HA -0.148 4.497 4.640 0.007 0.000 0.197 216 D C 2.250 178.580 176.300 0.049 0.000 0.987 216 D CA 1.383 55.370 54.000 -0.022 0.000 0.829 216 D CB -0.228 40.561 40.800 -0.019 0.000 0.961 216 D HN 0.341 nan 8.370 nan 0.000 0.460 217 I N 0.609 121.254 120.570 0.124 0.000 2.179 217 I HA -0.236 3.938 4.170 0.007 0.000 0.242 217 I C 2.386 178.672 176.117 0.283 0.000 1.088 217 I CA 0.710 62.195 61.300 0.309 0.000 1.357 217 I CB -0.133 38.048 38.000 0.303 0.000 1.051 217 I HN -0.045 nan 8.210 nan 0.000 0.409 218 I N 0.553 121.218 120.570 0.157 0.000 2.127 218 I HA -0.315 3.859 4.170 0.007 0.000 0.241 218 I C 2.429 178.606 176.117 0.100 0.000 1.075 218 I CA 1.703 63.079 61.300 0.128 0.000 1.334 218 I CB -0.396 37.674 38.000 0.116 0.000 1.040 218 I HN 0.248 nan 8.210 nan 0.000 0.405 219 E N 0.082 120.320 120.200 0.063 0.000 2.152 219 E HA -0.242 4.112 4.350 0.007 0.000 0.192 219 E C 1.951 178.553 176.600 0.003 0.000 0.983 219 E CA 0.799 57.215 56.400 0.026 0.000 0.818 219 E CB -0.009 29.695 29.700 0.007 0.000 0.758 219 E HN 0.321 nan 8.360 nan 0.000 0.467 220 E N 0.919 121.119 120.200 -0.001 0.000 2.268 220 E HA -0.088 4.266 4.350 0.007 0.000 0.195 220 E C 1.491 178.129 176.600 0.064 0.000 0.995 220 E CA 0.549 56.872 56.400 -0.129 0.000 0.836 220 E CB 0.012 29.451 29.700 -0.435 0.000 0.763 220 E HN 0.187 nan 8.360 nan 0.000 0.491 221 L N 0.553 121.928 121.223 0.255 0.000 2.627 221 L HA 0.006 4.350 4.340 0.007 0.000 0.233 221 L C -0.058 176.861 176.870 0.082 0.000 1.144 221 L CA 0.293 55.274 54.840 0.235 0.000 0.892 221 L CB -0.099 42.049 42.059 0.147 0.000 1.039 221 L HN 0.075 nan 8.230 nan 0.000 0.442 222 D N -0.701 119.720 120.400 0.036 0.000 2.945 222 D HA -0.162 4.482 4.640 0.007 0.000 0.225 222 D C 0.391 176.658 176.300 -0.054 0.000 1.158 222 D CA 1.005 54.996 54.000 -0.014 0.000 0.805 222 D CB -0.939 39.853 40.800 -0.014 0.000 1.098 222 D HN 0.401 nan 8.370 nan 0.000 0.426 223 A N -0.377 122.415 122.820 -0.046 0.000 2.269 223 A HA 0.676 5.000 4.320 0.007 0.000 0.319 223 A C 0.536 178.051 177.584 -0.115 0.000 1.110 223 A CA -0.190 51.780 52.037 -0.112 0.000 0.847 223 A CB 1.101 20.071 19.000 -0.049 0.000 1.161 223 A HN -0.005 nan 8.150 nan 0.000 0.497 224 T N 1.330 115.738 114.554 -0.244 0.000 2.767 224 T HA 0.369 4.723 4.350 0.007 0.000 0.288 224 T C -0.771 173.926 174.700 -0.006 0.000 0.963 224 T CA 0.259 62.261 62.100 -0.163 0.000 1.019 224 T CB 0.226 68.884 68.868 -0.349 0.000 0.923 224 T HN 0.426 nan 8.240 nan 0.000 0.468 225 Y N 4.430 124.711 120.300 -0.032 0.000 2.359 225 Y HA 0.459 5.013 4.550 0.007 0.000 0.334 225 Y C -0.757 175.166 175.900 0.038 0.000 1.058 225 Y CA -0.988 57.127 58.100 0.026 0.000 1.244 225 Y CB 0.388 38.872 38.460 0.040 0.000 1.187 225 Y HN 0.341 nan 8.280 nan 0.000 0.510 226 V N 7.070 126.705 119.914 -0.464 0.000 2.357 226 V HA 0.165 4.289 4.120 0.007 0.000 0.284 226 V C -0.448 175.271 176.094 -0.624 0.000 1.018 226 V CA -1.032 61.017 62.300 -0.419 0.000 0.841 226 V CB 1.321 33.075 31.823 -0.114 0.000 0.991 226 V HN 0.706 nan 8.190 nan 0.000 0.437 227 D N 3.385 123.433 120.400 -0.586 0.000 2.325 227 D HA 0.114 4.758 4.640 0.007 0.000 0.251 227 D C 1.370 177.629 176.300 -0.068 0.000 1.196 227 D CA 0.244 54.055 54.000 -0.314 0.000 0.866 227 D CB 1.844 42.559 40.800 -0.142 0.000 1.101 227 D HN 0.613 nan 8.370 nan 0.000 0.476 228 S N 4.027 119.727 115.700 -0.001 0.000 2.447 228 S HA -0.123 4.351 4.470 0.007 0.000 0.233 228 S C 1.649 176.285 174.600 0.061 0.000 1.006 228 S CA 0.427 58.665 58.200 0.063 0.000 0.957 228 S CB 0.007 63.270 63.200 0.104 0.000 0.773 228 S HN 0.499 nan 8.310 nan 0.000 0.507 229 R N 0.694 121.218 120.500 0.040 0.000 2.115 229 R HA 0.053 4.397 4.340 0.007 0.000 0.230 229 R C 2.494 178.816 176.300 0.038 0.000 1.111 229 R CA 1.400 57.523 56.100 0.037 0.000 0.976 229 R CB -0.175 30.144 30.300 0.033 0.000 0.870 229 R HN 0.451 nan 8.270 nan 0.000 0.445 230 Q N -0.498 119.323 119.800 0.035 0.000 2.165 230 Q HA 0.070 4.414 4.340 0.007 0.000 0.197 230 Q C 0.308 176.331 176.000 0.039 0.000 0.952 230 Q CA 1.059 56.882 55.803 0.032 0.000 0.848 230 Q CB 0.647 29.402 28.738 0.029 0.000 0.931 230 Q HN 0.103 nan 8.270 nan 0.000 0.470 231 T N 3.873 118.460 114.554 0.055 0.000 3.009 231 T HA 0.322 4.676 4.350 0.007 0.000 0.346 231 T C -2.614 172.150 174.700 0.106 0.000 1.092 231 T CA -1.243 60.903 62.100 0.077 0.000 1.080 231 T CB 2.104 71.041 68.868 0.116 0.000 1.037 231 T HN 0.000 nan 8.240 nan 0.000 0.487 232 P HA 0.142 nan 4.420 nan 0.000 0.270 232 P C 1.231 178.628 177.300 0.162 0.000 1.223 232 P CA -0.355 62.833 63.100 0.146 0.000 0.785 232 P CB 0.950 32.732 31.700 0.136 0.000 0.923 233 V N 1.922 121.951 119.914 0.192 0.000 2.282 233 V HA -0.294 3.831 4.120 0.007 0.000 0.249 233 V C 2.607 178.806 176.094 0.176 0.000 1.057 233 V CA 2.669 65.094 62.300 0.208 0.000 1.032 233 V CB -1.526 30.386 31.823 0.148 0.000 0.645 233 V HN 0.718 nan 8.190 nan 0.000 0.447 234 E N 0.080 120.370 120.200 0.150 0.000 2.171 234 E HA -0.296 4.058 4.350 0.007 0.000 0.197 234 E C 1.355 178.007 176.600 0.088 0.000 0.997 234 E CA 1.847 58.318 56.400 0.117 0.000 0.810 234 E CB -0.400 29.365 29.700 0.109 0.000 0.738 234 E HN 0.558 nan 8.360 nan 0.000 0.467 235 D N 0.454 120.903 120.400 0.081 0.000 2.348 235 D HA 0.026 4.670 4.640 0.007 0.000 0.211 235 D C 1.932 178.249 176.300 0.027 0.000 0.998 235 D CA 0.138 54.165 54.000 0.046 0.000 0.873 235 D CB 0.372 41.195 40.800 0.039 0.000 0.925 235 D HN 0.055 nan 8.370 nan 0.000 0.524 236 V N 1.808 121.754 119.914 0.053 0.000 2.324 236 V HA -0.203 3.921 4.120 0.007 0.000 0.250 236 V C -0.679 175.398 176.094 -0.029 0.000 1.060 236 V CA 1.773 64.088 62.300 0.026 0.000 1.042 236 V CB -1.255 30.527 31.823 -0.067 0.000 0.650 236 V HN 0.187 nan 8.190 nan 0.000 0.450 237 P HA -0.094 nan 4.420 nan 0.000 0.218 237 P C 1.094 178.371 177.300 -0.039 0.000 1.149 237 P CA 1.307 64.386 63.100 -0.035 0.000 0.817 237 P CB -0.032 31.666 31.700 -0.004 0.000 0.785 238 D N -1.053 119.322 120.400 -0.042 0.000 2.123 238 D HA -0.070 4.574 4.640 0.007 0.000 0.200 238 D C 1.963 178.192 176.300 -0.118 0.000 0.976 238 D CA 1.091 55.055 54.000 -0.059 0.000 0.831 238 D CB -0.493 40.280 40.800 -0.045 0.000 0.974 238 D HN 0.028 nan 8.370 nan 0.000 0.469 239 V N -0.254 119.544 119.914 -0.193 0.000 2.535 239 V HA -0.114 4.010 4.120 0.007 0.000 0.246 239 V C 1.421 177.183 176.094 -0.553 0.000 1.045 239 V CA 1.277 63.328 62.300 -0.415 0.000 1.058 239 V CB -0.287 31.183 31.823 -0.588 0.000 0.689 239 V HN 0.131 nan 8.190 nan 0.000 0.461 240 Y N 0.482 120.714 120.300 -0.115 0.000 2.954 240 Y HA 0.432 4.986 4.550 0.006 0.000 0.144 240 Y C 0.916 176.739 175.900 -0.127 0.000 0.882 240 Y CA -0.288 57.737 58.100 -0.124 0.000 1.796 240 Y CB 0.189 38.481 38.460 -0.280 0.000 1.228 240 Y HN 0.213 nan 8.280 nan 0.000 0.369 241 E N -0.249 119.923 120.200 -0.047 0.000 2.447 241 E HA 0.306 4.660 4.350 0.007 0.000 0.279 241 E C -1.724 174.810 176.600 -0.110 0.000 1.053 241 E CA -1.074 55.293 56.400 -0.056 0.000 0.840 241 E CB 1.188 30.890 29.700 0.003 0.000 1.409 241 E HN 0.214 nan 8.360 nan 0.000 0.461 242 Q N 0.629 120.403 119.800 -0.042 0.000 2.352 242 Q HA 0.273 4.617 4.340 0.007 0.000 0.260 242 Q C -0.405 175.599 176.000 0.006 0.000 0.976 242 Q CA -0.067 55.726 55.803 -0.016 0.000 0.881 242 Q CB 0.792 29.536 28.738 0.010 0.000 1.235 242 Q HN 0.347 nan 8.270 nan 0.000 0.419 243 M N 2.272 121.897 119.600 0.042 0.000 2.180 243 M HA 0.163 4.647 4.480 0.007 0.000 0.350 243 M C 0.128 176.568 176.300 0.234 0.000 1.125 243 M CA -0.283 55.086 55.300 0.115 0.000 1.031 243 M CB 1.265 33.944 32.600 0.132 0.000 1.623 243 M HN 0.600 nan 8.290 nan 0.000 0.451 244 D N 1.660 122.248 120.400 0.315 0.000 2.149 244 D HA -0.021 4.623 4.640 0.007 0.000 0.201 244 D C -0.281 176.446 176.300 0.712 0.000 0.972 244 D CA 1.472 55.760 54.000 0.480 0.000 0.835 244 D CB 0.359 41.394 40.800 0.392 0.000 0.966 244 D HN 0.399 nan 8.370 nan 0.000 0.476 245 F N 0.739 120.945 119.950 0.428 0.000 2.539 245 F HA 0.453 4.984 4.527 0.008 0.000 0.318 245 F C -1.226 174.739 175.800 0.276 0.000 1.135 245 F CA -1.126 57.126 58.000 0.419 0.000 0.915 245 F CB 1.183 40.471 39.000 0.479 0.000 1.176 245 F HN -0.333 nan 8.300 nan 0.000 0.440 246 I N 6.307 126.651 120.570 -0.376 0.000 2.465 246 I HA 0.275 4.449 4.170 0.007 0.000 0.291 246 I C -1.675 174.010 176.117 -0.720 0.000 1.014 246 I CA -1.075 59.993 61.300 -0.387 0.000 1.093 246 I CB 2.082 40.005 38.000 -0.129 0.000 1.267 246 I HN 0.559 nan 8.210 nan 0.000 0.431 247 Y N 6.096 126.004 120.300 -0.653 0.000 2.328 247 Y HA 0.316 4.870 4.550 0.007 0.000 0.333 247 Y C -0.235 175.501 175.900 -0.272 0.000 0.958 247 Y CA -0.576 57.254 58.100 -0.451 0.000 1.167 247 Y CB 1.066 39.344 38.460 -0.304 0.000 1.151 247 Y HN 0.457 nan 8.280 nan 0.000 0.470 248 E N 5.198 125.208 120.200 -0.316 0.000 2.115 248 E HA 0.525 4.880 4.350 0.007 0.000 0.282 248 E C -1.179 175.331 176.600 -0.150 0.000 0.987 248 E CA -0.192 56.100 56.400 -0.180 0.000 0.797 248 E CB 1.225 30.849 29.700 -0.126 0.000 1.086 248 E HN 0.806 nan 8.360 nan 0.000 0.397 249 A N 3.610 126.439 122.820 0.014 0.000 2.806 249 A HA 0.167 4.491 4.320 0.007 0.000 0.266 249 A C 0.731 178.369 177.584 0.090 0.000 0.926 249 A CA 0.104 52.187 52.037 0.076 0.000 1.068 249 A CB -0.114 19.017 19.000 0.220 0.000 1.189 249 A HN 0.608 nan 8.150 nan 0.000 0.481 250 T N -5.051 109.571 114.554 0.114 0.000 3.018 250 T HA 0.405 4.760 4.350 0.007 0.000 0.246 250 T C 1.557 176.339 174.700 0.137 0.000 1.026 250 T CA 1.058 63.253 62.100 0.158 0.000 1.081 250 T CB 0.056 69.120 68.868 0.327 0.000 0.970 250 T HN 1.778 nan 8.240 nan 0.000 0.475 251 G N 1.424 110.301 108.800 0.128 0.000 2.143 251 G HA2 -0.226 3.739 3.960 0.007 0.000 0.248 251 G HA3 -0.226 3.739 3.960 0.007 0.000 0.248 251 G C -0.224 174.775 174.900 0.166 0.000 0.991 251 G CA 0.104 45.264 45.100 0.100 0.000 0.689 251 G HN 0.632 nan 8.290 nan 0.000 0.522 252 F N 1.476 121.416 119.950 -0.017 0.000 2.361 252 F HA 0.602 5.133 4.527 0.006 0.000 0.364 252 F C -0.891 174.906 175.800 -0.004 0.000 1.120 252 F CA -2.878 55.063 58.000 -0.098 0.000 1.102 252 F CB 1.775 40.560 39.000 -0.358 0.000 1.183 252 F HN -0.124 nan 8.300 nan 0.000 0.476 253 P HA -0.202 nan 4.420 nan 0.000 0.216 253 P C 1.353 178.598 177.300 -0.091 0.000 1.150 253 P CA 1.711 64.797 63.100 -0.023 0.000 0.843 253 P CB 0.210 32.045 31.700 0.226 0.000 0.787 254 K N -1.285 118.851 120.400 -0.441 0.000 2.113 254 K HA -0.203 4.121 4.320 0.007 0.000 0.208 254 K C 2.034 178.613 176.600 -0.036 0.000 1.047 254 K CA 1.422 57.522 56.287 -0.311 0.000 0.928 254 K CB -0.450 31.649 32.500 -0.667 0.000 0.716 254 K HN 0.384 nan 8.250 nan 0.000 0.446 255 H N -1.136 117.912 119.070 -0.036 0.000 2.389 255 H HA -0.061 4.500 4.556 0.008 0.000 0.299 255 H C 2.035 177.380 175.328 0.029 0.000 1.081 255 H CA 0.530 56.612 56.048 0.057 0.000 1.345 255 H CB 0.084 29.909 29.762 0.106 0.000 1.393 255 H HN 0.276 nan 8.280 nan 0.000 0.520 256 A N 1.322 124.217 122.820 0.125 0.000 1.908 256 A HA -0.157 4.167 4.320 0.007 0.000 0.218 256 A C 2.251 179.890 177.584 0.092 0.000 1.181 256 A CA 1.398 53.479 52.037 0.072 0.000 0.627 256 A CB -0.325 18.686 19.000 0.019 0.000 0.818 256 A HN 0.260 nan 8.150 nan 0.000 0.445 257 I N -0.592 120.008 120.570 0.050 0.000 2.333 257 I HA -0.174 4.001 4.170 0.007 0.000 0.246 257 I C 2.506 178.736 176.117 0.187 0.000 1.106 257 I CA 1.234 62.556 61.300 0.037 0.000 1.411 257 I CB -1.471 36.473 38.000 -0.094 0.000 1.082 257 I HN 0.472 nan 8.210 nan 0.000 0.420 258 Q N 0.617 120.514 119.800 0.163 0.000 2.230 258 Q HA -0.126 4.218 4.340 0.007 0.000 0.202 258 Q C 2.310 178.413 176.000 0.172 0.000 0.963 258 Q CA 1.672 57.580 55.803 0.176 0.000 0.866 258 Q CB -0.019 28.830 28.738 0.185 0.000 0.931 258 Q HN 0.581 nan 8.270 nan 0.000 0.452 259 S N -0.209 115.585 115.700 0.156 0.000 2.419 259 S HA -0.108 4.366 4.470 0.007 0.000 0.233 259 S C 2.005 176.685 174.600 0.133 0.000 1.016 259 S CA 1.024 59.296 58.200 0.120 0.000 0.974 259 S CB -0.518 62.720 63.200 0.063 0.000 0.786 259 S HN 0.134 nan 8.310 nan 0.000 0.492 260 V N 1.862 121.876 119.914 0.166 0.000 2.469 260 V HA -0.155 3.969 4.120 0.007 0.000 0.251 260 V C 2.868 179.029 176.094 0.112 0.000 1.064 260 V CA 1.831 64.204 62.300 0.122 0.000 1.066 260 V CB -0.774 31.110 31.823 0.102 0.000 0.667 260 V HN 0.495 nan 8.190 nan 0.000 0.461 261 Q N -0.287 119.594 119.800 0.135 0.000 2.245 261 Q HA 0.068 4.412 4.340 0.007 0.000 0.201 261 Q C 2.256 178.318 176.000 0.104 0.000 0.955 261 Q CA 1.505 57.378 55.803 0.117 0.000 0.870 261 Q CB -0.426 28.384 28.738 0.120 0.000 0.945 261 Q HN 0.657 nan 8.270 nan 0.000 0.461 262 A N 0.080 122.970 122.820 0.117 0.000 2.132 262 A HA 0.138 4.462 4.320 0.007 0.000 0.213 262 A C 1.041 178.688 177.584 0.106 0.000 1.154 262 A CA -0.122 51.982 52.037 0.112 0.000 0.753 262 A CB -0.085 19.018 19.000 0.172 0.000 0.826 262 A HN 0.219 nan 8.150 nan 0.000 0.469 263 L N 0.880 122.172 121.223 0.114 0.000 2.453 263 L HA 0.307 4.651 4.340 0.007 0.000 0.272 263 L C 0.972 177.899 176.870 0.095 0.000 1.182 263 L CA -0.548 54.367 54.840 0.125 0.000 0.858 263 L CB 0.803 42.938 42.059 0.127 0.000 1.120 263 L HN 0.343 nan 8.230 nan 0.000 0.474 264 A N 5.668 128.558 122.820 0.116 0.000 2.386 264 A HA 0.399 4.723 4.320 0.007 0.000 0.246 264 A C -2.241 175.373 177.584 0.050 0.000 1.089 264 A CA -1.168 50.911 52.037 0.070 0.000 0.790 264 A CB -0.419 18.651 19.000 0.116 0.000 1.042 264 A HN 0.479 nan 8.150 nan 0.000 0.497 265 P HA 0.034 nan 4.420 nan 0.000 0.264 265 P C -0.116 177.238 177.300 0.090 0.000 1.183 265 P CA 0.753 63.794 63.100 -0.098 0.000 0.763 265 P CB 0.178 31.723 31.700 -0.257 0.000 0.807 266 N N -0.992 117.759 118.700 0.085 0.000 2.948 266 N HA -0.128 4.616 4.740 0.007 0.000 0.239 266 N C 0.650 176.291 175.510 0.219 0.000 0.954 266 N CA 1.563 54.676 53.050 0.104 0.000 0.941 266 N CB -2.027 36.544 38.487 0.141 0.000 1.101 266 N HN 0.616 nan 8.380 nan 0.000 0.579 267 G N -0.099 108.846 108.800 0.241 0.000 2.580 267 G HA2 0.548 4.512 3.960 0.007 0.000 0.278 267 G HA3 0.548 4.512 3.960 0.007 0.000 0.278 267 G C -0.382 174.614 174.900 0.161 0.000 1.212 267 G CA 0.163 45.452 45.100 0.315 0.000 0.939 267 G HN 0.316 nan 8.290 nan 0.000 0.513 268 V N -0.467 119.591 119.914 0.241 0.000 2.760 268 V HA 0.812 4.936 4.120 0.007 0.000 0.309 268 V C 0.214 176.452 176.094 0.239 0.000 1.077 268 V CA -0.104 62.310 62.300 0.190 0.000 0.910 268 V CB 1.882 33.779 31.823 0.122 0.000 1.008 268 V HN 1.145 nan 8.190 nan 0.000 0.424 269 G N 4.569 113.433 108.800 0.107 0.000 2.368 269 G HA2 0.719 4.683 3.960 0.007 0.000 0.320 269 G HA3 0.719 4.683 3.960 0.007 0.000 0.320 269 G C -0.388 174.503 174.900 -0.015 0.000 1.158 269 G CA -0.066 45.028 45.100 -0.011 0.000 0.912 269 G HN 1.407 nan 8.290 nan 0.000 0.456 270 A N 2.865 125.613 122.820 -0.120 0.000 2.274 270 A HA 0.725 5.049 4.320 0.007 0.000 0.309 270 A C -0.133 177.285 177.584 -0.277 0.000 1.226 270 A CA -0.490 51.472 52.037 -0.125 0.000 0.853 270 A CB 0.566 19.540 19.000 -0.043 0.000 1.146 270 A HN 0.674 nan 8.150 nan 0.000 0.518 271 L N 3.558 124.658 121.223 -0.205 0.000 2.287 271 L HA 0.348 4.692 4.340 0.007 0.000 0.287 271 L C 0.099 176.831 176.870 -0.230 0.000 1.022 271 L CA -0.551 54.170 54.840 -0.198 0.000 0.814 271 L CB 1.410 43.411 42.059 -0.096 0.000 1.217 271 L HN 0.627 nan 8.230 nan 0.000 0.420 272 L N 2.048 123.109 121.223 -0.270 0.000 2.781 272 L HA 0.294 4.638 4.340 0.007 0.000 0.245 272 L C 1.178 177.981 176.870 -0.112 0.000 1.118 272 L CA 0.385 55.097 54.840 -0.214 0.000 0.918 272 L CB 0.239 42.126 42.059 -0.287 0.000 1.246 272 L HN 0.647 nan 8.230 nan 0.000 0.526 273 G N 0.460 109.212 108.800 -0.081 0.000 2.527 273 G HA2 0.375 4.339 3.960 0.007 0.000 0.248 273 G HA3 0.375 4.339 3.960 0.007 0.000 0.248 273 G C -0.472 174.407 174.900 -0.035 0.000 1.231 273 G CA -0.050 45.032 45.100 -0.030 0.000 0.838 273 G HN -0.079 nan 8.290 nan 0.000 0.570 274 V N 4.469 124.360 119.914 -0.039 0.000 2.327 274 V HA 0.309 4.433 4.120 0.007 0.000 0.272 274 V C -1.694 174.387 176.094 -0.021 0.000 1.019 274 V CA -0.997 61.270 62.300 -0.055 0.000 0.814 274 V CB 0.779 32.513 31.823 -0.149 0.000 1.040 274 V HN 0.777 nan 8.190 nan 0.000 0.440 275 P HA 0.550 nan 4.420 nan 0.000 0.283 275 P C -0.173 177.157 177.300 0.051 0.000 1.278 275 P CA -0.423 62.703 63.100 0.044 0.000 0.834 275 P CB 1.622 33.369 31.700 0.078 0.000 1.150 276 S N -0.044 115.692 115.700 0.060 0.000 2.632 276 S HA 0.152 4.626 4.470 0.007 0.000 0.267 276 S C -0.197 174.471 174.600 0.114 0.000 1.276 276 S CA -0.359 57.884 58.200 0.071 0.000 0.998 276 S CB -0.074 63.157 63.200 0.052 0.000 0.953 276 S HN 0.427 nan 8.310 nan 0.000 0.547 277 D N 0.942 121.403 120.400 0.102 0.000 2.571 277 D HA 0.092 4.736 4.640 0.007 0.000 0.231 277 D C -0.729 175.724 176.300 0.254 0.000 1.133 277 D CA 1.067 55.139 54.000 0.121 0.000 0.862 277 D CB 0.148 40.996 40.800 0.079 0.000 1.179 277 D HN 0.442 nan 8.370 nan 0.000 0.474 278 W N 2.193 123.490 121.300 -0.005 0.000 3.889 278 W HA 0.487 5.150 4.660 0.006 0.000 0.310 278 W C -1.702 174.817 176.519 0.000 0.000 1.167 278 W CA -1.077 56.297 57.345 0.049 0.000 1.299 278 W CB 0.338 29.866 29.460 0.113 0.000 1.214 278 W HN 0.357 nan 8.180 nan 0.000 0.451 279 A N 6.357 129.044 122.820 -0.221 0.000 2.317 279 A HA 0.935 5.259 4.320 0.007 0.000 0.327 279 A C -1.298 176.002 177.584 -0.473 0.000 1.178 279 A CA -0.245 51.539 52.037 -0.422 0.000 0.817 279 A CB 0.473 19.347 19.000 -0.210 0.000 1.189 279 A HN 0.975 nan 8.150 nan 0.000 0.489 280 F N -0.751 118.887 119.950 -0.520 0.000 2.817 280 F HA 0.600 5.128 4.527 0.001 0.000 0.317 280 F C -0.643 174.967 175.800 -0.316 0.000 1.168 280 F CA -0.998 56.726 58.000 -0.460 0.000 0.911 280 F CB 1.091 39.665 39.000 -0.709 0.000 1.337 280 F HN 0.539 nan 8.300 nan 0.000 0.464 281 E N 1.909 122.142 120.200 0.056 0.000 2.223 281 E HA 0.527 4.881 4.350 0.007 0.000 0.282 281 E C -1.142 175.490 176.600 0.054 0.000 1.046 281 E CA -0.729 55.666 56.400 -0.009 0.000 0.857 281 E CB 1.360 31.064 29.700 0.006 0.000 1.055 281 E HN 0.744 nan 8.360 nan 0.000 0.409 282 V N 1.599 121.481 119.914 -0.053 0.000 2.823 282 V HA 0.352 4.476 4.120 0.007 0.000 0.312 282 V C -0.270 175.813 176.094 -0.018 0.000 1.072 282 V CA -1.128 61.157 62.300 -0.024 0.000 0.937 282 V CB 1.887 33.633 31.823 -0.128 0.000 1.013 282 V HN 0.614 nan 8.190 nan 0.000 0.430 283 D N 3.024 123.439 120.400 0.026 0.000 2.455 283 D HA 0.412 5.057 4.640 0.007 0.000 0.234 283 D C 1.166 177.512 176.300 0.076 0.000 1.224 283 D CA 0.634 54.661 54.000 0.044 0.000 0.999 283 D CB 1.180 42.016 40.800 0.060 0.000 1.072 283 D HN 0.872 nan 8.370 nan 0.000 0.514 284 A N 3.039 125.888 122.820 0.048 0.000 1.972 284 A HA -0.040 4.284 4.320 0.007 0.000 0.219 284 A C 2.094 179.805 177.584 0.212 0.000 1.169 284 A CA 1.528 53.626 52.037 0.101 0.000 0.635 284 A CB -0.481 18.536 19.000 0.029 0.000 0.810 284 A HN 0.562 nan 8.150 nan 0.000 0.446 285 G N -0.396 108.485 108.800 0.134 0.000 2.418 285 G HA2 -0.002 3.962 3.960 0.007 0.000 0.217 285 G HA3 -0.002 3.962 3.960 0.007 0.000 0.217 285 G C 1.745 176.712 174.900 0.112 0.000 1.158 285 G CA 1.380 46.545 45.100 0.110 0.000 0.771 285 G HN 0.763 nan 8.290 nan 0.000 0.545 286 A N 0.434 123.323 122.820 0.116 0.000 1.902 286 A HA 0.080 4.404 4.320 0.007 0.000 0.217 286 A C 2.157 179.829 177.584 0.148 0.000 1.181 286 A CA 1.578 53.679 52.037 0.105 0.000 0.623 286 A CB -0.589 18.471 19.000 0.100 0.000 0.818 286 A HN 0.414 nan 8.150 nan 0.000 0.443 287 F N 0.311 120.297 119.950 0.060 0.000 2.043 287 F HA -0.275 4.257 4.527 0.009 0.000 0.297 287 F C 2.369 178.230 175.800 0.102 0.000 1.121 287 F CA 2.558 60.597 58.000 0.065 0.000 1.199 287 F CB -0.529 38.495 39.000 0.039 0.000 0.968 287 F HN 0.456 nan 8.300 nan 0.000 0.478 288 H N 0.806 119.891 119.070 0.025 0.000 2.290 288 H HA -0.152 4.407 4.556 0.006 0.000 0.298 288 H C 2.558 177.811 175.328 -0.125 0.000 1.087 288 H CA 2.350 58.356 56.048 -0.070 0.000 1.291 288 H CB -0.577 29.229 29.762 0.073 0.000 1.369 288 H HN 0.335 nan 8.280 nan 0.000 0.492 289 R N 0.121 120.635 120.500 0.023 0.000 2.081 289 R HA -0.109 4.235 4.340 0.007 0.000 0.235 289 R C 2.242 178.491 176.300 -0.085 0.000 1.131 289 R CA 1.451 57.505 56.100 -0.076 0.000 0.960 289 R CB 0.072 30.321 30.300 -0.084 0.000 0.856 289 R HN 0.225 nan 8.270 nan 0.000 0.436 290 E N 0.383 120.544 120.200 -0.064 0.000 2.058 290 E HA -0.206 4.148 4.350 0.007 0.000 0.194 290 E C 1.988 178.550 176.600 -0.064 0.000 0.997 290 E CA 1.287 57.660 56.400 -0.045 0.000 0.801 290 E CB -0.133 29.573 29.700 0.009 0.000 0.746 290 E HN 0.349 nan 8.360 nan 0.000 0.450 291 M N 0.045 119.550 119.600 -0.157 0.000 2.108 291 M HA -0.157 4.328 4.480 0.007 0.000 0.261 291 M C 2.378 178.631 176.300 -0.078 0.000 1.066 291 M CA 1.109 56.308 55.300 -0.167 0.000 1.107 291 M CB -0.851 31.557 32.600 -0.320 0.000 1.356 291 M HN -0.012 nan 8.290 nan 0.000 0.406 292 V N 0.135 120.017 119.914 -0.054 0.000 2.273 292 V HA -0.184 3.940 4.120 0.007 0.000 0.242 292 V C 2.441 178.492 176.094 -0.073 0.000 1.035 292 V CA 1.194 63.470 62.300 -0.040 0.000 1.013 292 V CB -0.570 31.247 31.823 -0.011 0.000 0.652 292 V HN 0.392 nan 8.190 nan 0.000 0.452 293 L N -0.646 120.498 121.223 -0.131 0.000 2.275 293 L HA -0.118 4.226 4.340 0.007 0.000 0.215 293 L C 1.693 178.436 176.870 -0.212 0.000 1.119 293 L CA 1.519 56.231 54.840 -0.212 0.000 0.790 293 L CB -0.426 41.438 42.059 -0.325 0.000 0.919 293 L HN 0.493 nan 8.230 nan 0.000 0.443 294 H N -0.804 118.239 119.070 -0.045 0.000 2.512 294 H HA 0.186 4.746 4.556 0.007 0.000 0.276 294 H C -0.091 175.200 175.328 -0.061 0.000 1.126 294 H CA -0.508 55.515 56.048 -0.041 0.000 1.060 294 H CB 0.361 30.113 29.762 -0.016 0.000 1.646 294 H HN 0.168 nan 8.280 nan 0.000 0.571 295 N N 2.110 120.820 118.700 0.017 0.000 2.705 295 N HA -0.191 4.553 4.740 0.007 0.000 0.255 295 N C -0.718 174.770 175.510 -0.038 0.000 1.008 295 N CA 0.893 53.911 53.050 -0.054 0.000 0.742 295 N CB -0.578 37.818 38.487 -0.153 0.000 0.906 295 N HN 0.550 nan 8.380 nan 0.000 0.541 296 K N 0.357 120.750 120.400 -0.010 0.000 2.106 296 K HA 0.775 5.100 4.320 0.007 0.000 0.246 296 K C 0.127 176.717 176.600 -0.017 0.000 0.987 296 K CA -0.492 55.795 56.287 0.001 0.000 0.904 296 K CB 1.395 33.901 32.500 0.009 0.000 1.071 296 K HN 0.255 nan 8.250 nan 0.000 0.453 297 A N 1.727 124.549 122.820 0.003 0.000 2.475 297 A HA 0.669 4.994 4.320 0.007 0.000 0.301 297 A C -1.397 176.206 177.584 0.031 0.000 1.059 297 A CA -0.775 51.267 52.037 0.009 0.000 0.710 297 A CB 0.929 19.938 19.000 0.014 0.000 1.288 297 A HN 0.572 nan 8.150 nan 0.000 0.408 298 L N 1.654 122.899 121.223 0.036 0.000 2.362 298 L HA 0.697 5.041 4.340 0.007 0.000 0.275 298 L C -1.115 175.781 176.870 0.044 0.000 0.998 298 L CA -0.923 53.947 54.840 0.051 0.000 0.820 298 L CB 2.139 44.246 42.059 0.080 0.000 1.270 298 L HN 0.469 nan 8.230 nan 0.000 0.415 299 V N 1.574 121.511 119.914 0.037 0.000 2.638 299 V HA 0.648 4.772 4.120 0.007 0.000 0.306 299 V C 0.286 176.371 176.094 -0.015 0.000 1.052 299 V CA -0.585 61.733 62.300 0.031 0.000 0.885 299 V CB 1.884 33.748 31.823 0.069 0.000 0.999 299 V HN 0.842 nan 8.190 nan 0.000 0.424 300 G N 1.674 110.454 108.800 -0.033 0.000 2.412 300 G HA2 0.629 4.593 3.960 0.007 0.000 0.318 300 G HA3 0.629 4.593 3.960 0.007 0.000 0.318 300 G C -0.690 174.137 174.900 -0.122 0.000 1.146 300 G CA -0.415 44.640 45.100 -0.075 0.000 0.882 300 G HN 0.736 nan 8.290 nan 0.000 0.501 301 S N -0.545 115.062 115.700 -0.155 0.000 2.546 301 S HA 0.628 5.102 4.470 0.007 0.000 0.272 301 S C -1.405 173.093 174.600 -0.169 0.000 1.140 301 S CA -0.555 57.519 58.200 -0.211 0.000 0.920 301 S CB 1.846 64.909 63.200 -0.230 0.000 1.083 301 S HN 1.076 nan 8.310 nan 0.000 0.476 302 V N 5.841 125.650 119.914 -0.175 0.000 2.925 302 V HA 0.671 4.795 4.120 0.007 0.000 0.311 302 V C 0.043 176.055 176.094 -0.137 0.000 1.104 302 V CA 0.100 62.320 62.300 -0.133 0.000 0.954 302 V CB 1.508 33.263 31.823 -0.113 0.000 1.022 302 V HN 1.233 nan 8.190 nan 0.000 0.427 303 N N 2.653 121.299 118.700 -0.089 0.000 5.393 303 N HA -0.164 4.580 4.740 0.007 0.000 0.330 303 N C -0.661 174.850 175.510 0.001 0.000 0.915 303 N CA 1.045 54.068 53.050 -0.044 0.000 1.070 303 N CB -0.789 37.626 38.487 -0.121 0.000 0.848 303 N HN 1.826 nan 8.380 nan 0.000 0.486 304 S N -1.332 114.447 115.700 0.132 0.000 2.633 304 S HA 0.546 5.020 4.470 0.007 0.000 0.271 304 S C -1.277 173.665 174.600 0.570 0.000 1.112 304 S CA -0.633 57.743 58.200 0.294 0.000 0.828 304 S CB 2.226 65.566 63.200 0.235 0.000 1.086 304 S HN 0.967 nan 8.310 nan 0.000 0.461 305 H N -0.860 118.595 119.070 0.642 0.000 3.043 305 H HA 0.708 5.268 4.556 0.007 0.000 0.302 305 H C 1.203 176.704 175.328 0.288 0.000 1.506 305 H CA -0.132 56.113 56.048 0.328 0.000 1.282 305 H CB 0.906 30.761 29.762 0.156 0.000 1.914 305 H HN 0.394 nan 8.280 nan 0.000 0.625 306 V N 0.909 120.508 119.914 -0.526 0.000 2.282 306 V HA -0.266 3.858 4.120 0.007 0.000 0.249 306 V C 2.335 178.394 176.094 -0.059 0.000 1.057 306 V CA 2.464 64.557 62.300 -0.346 0.000 1.032 306 V CB -0.585 30.978 31.823 -0.434 0.000 0.645 306 V HN 0.843 nan 8.190 nan 0.000 0.447 307 E N 0.308 120.430 120.200 -0.130 0.000 2.160 307 E HA -0.288 4.066 4.350 0.007 0.000 0.195 307 E C 1.850 178.411 176.600 -0.065 0.000 0.991 307 E CA 2.220 58.543 56.400 -0.129 0.000 0.810 307 E CB -0.712 28.867 29.700 -0.202 0.000 0.742 307 E HN 0.830 nan 8.360 nan 0.000 0.466 308 H N -0.668 118.517 119.070 0.192 0.000 2.428 308 H HA 0.068 4.628 4.556 0.007 0.000 0.296 308 H C 1.673 177.083 175.328 0.136 0.000 1.062 308 H CA 1.198 57.342 56.048 0.160 0.000 1.350 308 H CB -0.194 29.666 29.762 0.165 0.000 1.403 308 H HN 0.073 nan 8.280 nan 0.000 0.533 309 F N 1.442 121.461 119.950 0.115 0.000 2.134 309 F HA -0.129 4.402 4.527 0.007 0.000 0.299 309 F C 2.249 178.066 175.800 0.029 0.000 1.097 309 F CA 1.278 59.315 58.000 0.061 0.000 1.264 309 F CB -0.215 38.800 39.000 0.025 0.000 1.001 309 F HN 0.196 nan 8.300 nan 0.000 0.479 310 E N -0.094 120.224 120.200 0.196 0.000 2.077 310 E HA -0.188 4.166 4.350 0.007 0.000 0.193 310 E C 2.428 179.075 176.600 0.079 0.000 0.989 310 E CA 1.025 57.484 56.400 0.098 0.000 0.800 310 E CB -0.384 29.348 29.700 0.054 0.000 0.746 310 E HN 0.353 nan 8.360 nan 0.000 0.452 311 A N 1.544 124.418 122.820 0.090 0.000 1.933 311 A HA -0.125 4.199 4.320 0.007 0.000 0.218 311 A C 2.396 180.026 177.584 0.076 0.000 1.175 311 A CA 1.624 53.711 52.037 0.083 0.000 0.628 311 A CB -0.598 18.467 19.000 0.109 0.000 0.814 311 A HN 0.292 nan 8.150 nan 0.000 0.444 312 A N -0.132 122.730 122.820 0.069 0.000 1.978 312 A HA -0.121 4.203 4.320 0.007 0.000 0.220 312 A C 2.409 180.039 177.584 0.076 0.000 1.170 312 A CA 2.476 54.542 52.037 0.048 0.000 0.636 312 A CB -1.387 17.598 19.000 -0.026 0.000 0.810 312 A HN 0.811 nan 8.150 nan 0.000 0.448 313 T N -2.770 111.816 114.554 0.053 0.000 2.867 313 T HA -0.087 4.267 4.350 0.007 0.000 0.268 313 T C 1.660 176.408 174.700 0.081 0.000 1.057 313 T CA 1.521 63.639 62.100 0.030 0.000 1.136 313 T CB -0.646 68.215 68.868 -0.010 0.000 0.874 313 T HN 0.085 nan 8.240 nan 0.000 0.466 314 V N 1.787 121.745 119.914 0.073 0.000 2.323 314 V HA -0.121 4.004 4.120 0.007 0.000 0.244 314 V C 3.070 179.213 176.094 0.082 0.000 1.041 314 V CA 2.132 64.475 62.300 0.070 0.000 1.025 314 V CB -1.273 30.581 31.823 0.050 0.000 0.656 314 V HN 0.539 nan 8.190 nan 0.000 0.451 315 T N 0.318 114.919 114.554 0.078 0.000 2.720 315 T HA -0.241 4.114 4.350 0.007 0.000 0.268 315 T C 1.684 176.420 174.700 0.060 0.000 1.037 315 T CA 2.068 64.199 62.100 0.053 0.000 1.144 315 T CB -0.481 68.410 68.868 0.038 0.000 0.864 315 T HN 0.449 nan 8.240 nan 0.000 0.444 316 F N 2.035 121.961 119.950 -0.039 0.000 2.087 316 F HA -0.240 4.291 4.527 0.007 0.000 0.299 316 F C 2.428 178.202 175.800 -0.043 0.000 1.100 316 F CA 1.635 59.607 58.000 -0.048 0.000 1.226 316 F CB -0.654 38.313 39.000 -0.054 0.000 0.983 316 F HN 0.077 nan 8.300 nan 0.000 0.479 317 T N -0.052 114.648 114.554 0.245 0.000 2.881 317 T HA -0.189 4.165 4.350 0.007 0.000 0.270 317 T C 1.716 176.419 174.700 0.005 0.000 1.068 317 T CA 1.581 63.767 62.100 0.144 0.000 1.131 317 T CB -0.231 68.713 68.868 0.126 0.000 0.871 317 T HN 0.282 nan 8.240 nan 0.000 0.479 318 K N 0.229 120.614 120.400 -0.024 0.000 2.418 318 K HA 0.206 4.530 4.320 0.007 0.000 0.195 318 K C 0.304 176.830 176.600 -0.123 0.000 1.035 318 K CA 0.099 56.352 56.287 -0.057 0.000 1.003 318 K CB 0.047 32.522 32.500 -0.040 0.000 0.793 318 K HN 0.323 nan 8.250 nan 0.000 0.494 319 L N 2.842 123.946 121.223 -0.198 0.000 2.380 319 L HA 0.166 4.510 4.340 0.007 0.000 0.273 319 L C -2.125 174.588 176.870 -0.263 0.000 1.138 319 L CA -2.196 52.479 54.840 -0.275 0.000 0.832 319 L CB 0.026 41.888 42.059 -0.329 0.000 1.124 319 L HN -0.135 nan 8.230 nan 0.000 0.454 320 P HA 0.018 nan 4.420 nan 0.000 0.268 320 P C 0.183 177.291 177.300 -0.321 0.000 1.205 320 P CA -0.317 62.613 63.100 -0.284 0.000 0.771 320 P CB 0.699 32.140 31.700 -0.431 0.000 0.858 321 K N 2.869 123.173 120.400 -0.159 0.000 2.148 321 K HA -0.094 4.230 4.320 0.007 0.000 0.204 321 K C 1.738 178.296 176.600 -0.069 0.000 1.050 321 K CA 1.387 57.612 56.287 -0.104 0.000 0.942 321 K CB -0.278 32.217 32.500 -0.008 0.000 0.724 321 K HN 0.685 nan 8.250 nan 0.000 0.446 322 W N 0.228 121.538 121.300 0.017 0.000 2.363 322 W HA -0.225 4.439 4.660 0.006 0.000 0.296 322 W C 1.596 178.125 176.519 0.017 0.000 1.212 322 W CA 0.220 57.572 57.345 0.013 0.000 1.260 322 W CB -1.221 28.252 29.460 0.023 0.000 1.131 322 W HN -0.030 nan 8.180 nan 0.000 0.530 323 F N 2.297 121.545 119.950 -1.170 0.000 2.113 323 F HA -0.103 4.428 4.527 0.006 0.000 0.297 323 F C 2.399 177.913 175.800 -0.476 0.000 1.103 323 F CA 2.015 59.306 58.000 -1.182 0.000 1.248 323 F CB -0.808 37.364 39.000 -1.381 0.000 0.999 323 F HN -0.246 nan 8.300 nan 0.000 0.475 324 L N 0.099 121.006 121.223 -0.526 0.000 2.131 324 L HA -0.195 4.149 4.340 0.007 0.000 0.210 324 L C 2.361 179.041 176.870 -0.316 0.000 1.092 324 L CA 1.593 56.160 54.840 -0.455 0.000 0.759 324 L CB -0.756 41.115 42.059 -0.314 0.000 0.903 324 L HN 0.219 nan 8.230 nan 0.000 0.435 325 E N -0.090 119.992 120.200 -0.197 0.000 2.106 325 E HA -0.195 4.159 4.350 0.007 0.000 0.192 325 E C 1.561 178.105 176.600 -0.092 0.000 0.984 325 E CA 1.149 57.495 56.400 -0.089 0.000 0.806 325 E CB 0.040 29.739 29.700 -0.002 0.000 0.750 325 E HN 0.453 nan 8.360 nan 0.000 0.458 326 D N 0.349 120.683 120.400 -0.110 0.000 2.234 326 D HA -0.075 4.569 4.640 0.007 0.000 0.205 326 D C 1.833 178.023 176.300 -0.183 0.000 0.962 326 D CA 0.323 54.280 54.000 -0.072 0.000 0.855 326 D CB 0.042 40.891 40.800 0.080 0.000 0.951 326 D HN 0.061 nan 8.370 nan 0.000 0.500 327 L N 0.353 121.340 121.223 -0.393 0.000 2.072 327 L HA 0.002 4.346 4.340 0.007 0.000 0.205 327 L C 0.510 177.275 176.870 -0.174 0.000 1.079 327 L CA 0.892 55.501 54.840 -0.385 0.000 0.752 327 L CB 0.194 41.838 42.059 -0.693 0.000 0.906 327 L HN -0.258 nan 8.230 nan 0.000 0.436 328 V N 1.166 121.000 119.914 -0.134 0.000 2.338 328 V HA 0.087 4.211 4.120 0.007 0.000 0.255 328 V C 1.488 177.561 176.094 -0.035 0.000 1.082 328 V CA 0.613 62.899 62.300 -0.022 0.000 0.951 328 V CB -0.093 31.762 31.823 0.052 0.000 1.102 328 V HN 0.559 nan 8.190 nan 0.000 0.489 329 T N 0.585 115.122 114.554 -0.029 0.000 3.067 329 T HA 0.270 4.624 4.350 0.007 0.000 0.261 329 T C 0.823 175.496 174.700 -0.044 0.000 1.110 329 T CA 0.574 62.657 62.100 -0.027 0.000 1.113 329 T CB 0.349 69.212 68.868 -0.009 0.000 0.917 329 T HN 0.840 nan 8.240 nan 0.000 0.499 330 G N 0.156 108.905 108.800 -0.084 0.000 2.752 330 G HA2 0.510 4.474 3.960 0.007 0.000 0.298 330 G HA3 0.510 4.474 3.960 0.007 0.000 0.298 330 G C -1.816 172.835 174.900 -0.415 0.000 1.434 330 G CA -0.645 44.291 45.100 -0.274 0.000 1.004 330 G HN 0.200 nan 8.290 nan 0.000 0.560 331 V N 2.294 121.919 119.914 -0.481 0.000 2.409 331 V HA 0.529 4.653 4.120 0.007 0.000 0.291 331 V C -0.600 175.204 176.094 -0.482 0.000 1.020 331 V CA -0.763 61.316 62.300 -0.369 0.000 0.848 331 V CB 1.294 33.028 31.823 -0.147 0.000 0.990 331 V HN 0.818 nan 8.190 nan 0.000 0.430 332 H N 5.449 124.468 119.070 -0.085 0.000 2.489 332 H HA 0.484 5.044 4.556 0.007 0.000 0.343 332 H C -2.497 172.787 175.328 -0.075 0.000 1.086 332 H CA -1.826 54.180 56.048 -0.070 0.000 1.198 332 H CB 2.200 31.918 29.762 -0.074 0.000 1.490 332 H HN 0.448 nan 8.280 nan 0.000 0.504 333 P HA -0.086 nan 4.420 nan 0.000 0.272 333 P C 0.852 178.133 177.300 -0.031 0.000 1.240 333 P CA -0.454 62.636 63.100 -0.017 0.000 0.791 333 P CB 1.349 33.046 31.700 -0.004 0.000 0.978 334 L N 2.674 123.812 121.223 -0.142 0.000 2.127 334 L HA -0.213 4.131 4.340 0.007 0.000 0.211 334 L C 2.427 179.325 176.870 0.047 0.000 1.089 334 L CA 2.553 57.279 54.840 -0.190 0.000 0.757 334 L CB -1.669 40.170 42.059 -0.366 0.000 0.899 334 L HN 0.481 nan 8.230 nan 0.000 0.434 335 S N -1.416 114.302 115.700 0.031 0.000 2.419 335 S HA -0.172 4.302 4.470 0.007 0.000 0.235 335 S C 1.270 175.910 174.600 0.067 0.000 1.019 335 S CA 1.361 59.600 58.200 0.064 0.000 0.982 335 S CB -0.456 62.760 63.200 0.027 0.000 0.789 335 S HN 0.663 nan 8.310 nan 0.000 0.490 336 E N 0.533 120.762 120.200 0.047 0.000 3.167 336 E HA 0.295 4.649 4.350 0.007 0.000 0.210 336 E C 0.411 176.953 176.600 -0.097 0.000 1.004 336 E CA -0.378 55.994 56.400 -0.047 0.000 1.256 336 E CB 0.173 29.862 29.700 -0.019 0.000 1.193 336 E HN 0.722 nan 8.360 nan 0.000 0.448 337 F N 0.017 119.937 119.950 -0.050 0.000 2.216 337 F HA -0.024 4.507 4.527 0.007 0.000 0.300 337 F C 1.534 177.359 175.800 0.042 0.000 1.085 337 F CA 0.907 58.892 58.000 -0.026 0.000 1.326 337 F CB -0.147 38.851 39.000 -0.003 0.000 1.027 337 F HN -0.012 nan 8.300 nan 0.000 0.497 338 E N 1.209 120.907 120.200 -0.836 0.000 2.118 338 E HA -0.184 4.170 4.350 0.007 0.000 0.195 338 E C 2.462 178.957 176.600 -0.176 0.000 0.992 338 E CA 1.025 57.141 56.400 -0.474 0.000 0.804 338 E CB -0.397 28.954 29.700 -0.583 0.000 0.741 338 E HN 0.572 nan 8.360 nan 0.000 0.458 339 A N 1.396 124.011 122.820 -0.342 0.000 2.024 339 A HA -0.150 4.174 4.320 0.007 0.000 0.220 339 A C 2.346 179.629 177.584 -0.502 0.000 1.164 339 A CA 1.565 53.324 52.037 -0.464 0.000 0.643 339 A CB -0.519 18.044 19.000 -0.728 0.000 0.806 339 A HN 0.301 nan 8.150 nan 0.000 0.451 340 A N -1.586 120.967 122.820 -0.445 0.000 2.067 340 A HA 0.118 4.443 4.320 0.007 0.000 0.219 340 A C 1.587 178.947 177.584 -0.372 0.000 1.158 340 A CA 1.098 52.938 52.037 -0.328 0.000 0.661 340 A CB -0.582 18.198 19.000 -0.367 0.000 0.801 340 A HN 0.512 nan 8.150 nan 0.000 0.452 341 F N 0.200 120.152 119.950 0.004 0.000 2.727 341 F HA 0.156 4.687 4.527 0.007 0.000 0.302 341 F C -0.171 175.735 175.800 0.177 0.000 1.097 341 F CA -0.697 57.378 58.000 0.125 0.000 1.330 341 F CB 0.239 39.281 39.000 0.070 0.000 1.084 341 F HN -0.008 nan 8.300 nan 0.000 0.578 342 D N 1.262 121.758 120.400 0.159 0.000 2.383 342 D HA 0.072 4.716 4.640 0.007 0.000 0.252 342 D C -0.525 175.813 176.300 0.063 0.000 1.166 342 D CA 0.403 54.453 54.000 0.082 0.000 0.879 342 D CB 0.877 41.679 40.800 0.003 0.000 1.164 342 D HN -0.002 nan 8.370 nan 0.000 0.462 343 D N 1.357 121.767 120.400 0.018 0.000 2.391 343 D HA 0.365 5.009 4.640 0.007 0.000 0.245 343 D C -0.985 175.294 176.300 -0.036 0.000 1.069 343 D CA -0.549 53.426 54.000 -0.041 0.000 0.831 343 D CB 0.924 41.617 40.800 -0.178 0.000 1.204 343 D HN 0.349 nan 8.370 nan 0.000 0.503 344 D N 0.583 120.969 120.400 -0.024 0.000 2.752 344 D HA 0.270 4.914 4.640 0.007 0.000 0.313 344 D C 0.196 176.485 176.300 -0.019 0.000 1.225 344 D CA -0.525 53.462 54.000 -0.022 0.000 0.976 344 D CB 0.357 41.148 40.800 -0.015 0.000 1.443 344 D HN -0.051 nan 8.370 nan 0.000 0.515 345 D N -0.947 119.443 120.400 -0.017 0.000 2.218 345 D HA -0.077 4.567 4.640 0.007 0.000 0.204 345 D C 1.699 177.992 176.300 -0.012 0.000 0.976 345 D CA 2.130 56.121 54.000 -0.015 0.000 0.853 345 D CB -0.364 40.427 40.800 -0.015 0.000 0.939 345 D HN 0.616 nan 8.370 nan 0.000 0.481 346 T N -3.106 111.442 114.554 -0.009 0.000 3.129 346 T HA 0.057 4.411 4.350 0.007 0.000 0.251 346 T C 0.828 175.528 174.700 -0.000 0.000 1.117 346 T CA -0.030 62.066 62.100 -0.006 0.000 1.034 346 T CB -0.026 68.839 68.868 -0.005 0.000 0.968 346 T HN -0.205 nan 8.240 nan 0.000 0.526 347 T N 2.103 116.658 114.554 0.002 0.000 2.733 347 T HA 0.579 4.933 4.350 0.007 0.000 0.294 347 T C 0.717 175.423 174.700 0.010 0.000 0.956 347 T CA -0.546 61.561 62.100 0.012 0.000 0.987 347 T CB 0.992 69.871 68.868 0.019 0.000 0.920 347 T HN 0.211 nan 8.240 nan 0.000 0.470 348 I N 1.500 122.075 120.570 0.009 0.000 3.904 348 I HA 0.343 4.518 4.170 0.007 0.000 0.235 348 I C 0.593 176.725 176.117 0.024 0.000 1.062 348 I CA -0.188 61.117 61.300 0.009 0.000 1.574 348 I CB 0.204 38.197 38.000 -0.012 0.000 1.503 348 I HN 0.265 nan 8.210 nan 0.000 0.463 349 K N 1.766 122.176 120.400 0.017 0.000 2.376 349 K HA 0.374 4.698 4.320 0.007 0.000 0.257 349 K C -0.663 175.950 176.600 0.022 0.000 0.939 349 K CA -0.364 55.948 56.287 0.042 0.000 0.809 349 K CB 1.343 33.889 32.500 0.077 0.000 1.121 349 K HN 0.374 nan 8.250 nan 0.000 0.425 350 T N 0.277 114.821 114.554 -0.017 0.000 2.942 350 T HA 0.933 5.287 4.350 0.007 0.000 0.289 350 T C -0.622 173.927 174.700 -0.252 0.000 1.044 350 T CA -0.842 61.209 62.100 -0.081 0.000 1.023 350 T CB 1.786 70.639 68.868 -0.024 0.000 1.123 350 T HN 0.563 nan 8.240 nan 0.000 0.512 351 A N 0.877 123.498 122.820 -0.332 0.000 2.594 351 A HA 0.816 5.140 4.320 0.007 0.000 0.291 351 A C -1.335 176.091 177.584 -0.263 0.000 1.105 351 A CA -1.085 50.634 52.037 -0.531 0.000 0.694 351 A CB 1.244 19.537 19.000 -1.178 0.000 1.291 351 A HN 0.900 nan 8.150 nan 0.000 0.410 352 I N 0.782 121.237 120.570 -0.192 0.000 2.433 352 I HA 0.357 4.532 4.170 0.007 0.000 0.292 352 I C -0.079 176.031 176.117 -0.011 0.000 1.001 352 I CA -0.226 61.032 61.300 -0.070 0.000 1.119 352 I CB 1.988 39.973 38.000 -0.025 0.000 1.289 352 I HN 0.814 nan 8.210 nan 0.000 0.438 353 E N 5.085 125.257 120.200 -0.046 0.000 2.115 353 E HA 0.263 4.617 4.350 0.007 0.000 0.282 353 E C -0.397 176.180 176.600 -0.039 0.000 0.987 353 E CA -0.296 56.119 56.400 0.025 0.000 0.797 353 E CB 0.798 30.501 29.700 0.004 0.000 1.086 353 E HN 0.478 nan 8.360 nan 0.000 0.397 354 F N 2.167 122.108 119.950 -0.015 0.000 2.317 354 F HA 0.073 4.604 4.527 0.007 0.000 0.293 354 F C 1.087 176.862 175.800 -0.043 0.000 1.085 354 F CA 0.371 58.354 58.000 -0.028 0.000 1.390 354 F CB 0.455 39.428 39.000 -0.045 0.000 1.077 354 F HN 0.451 nan 8.300 nan 0.000 0.517 355 S N -1.889 113.893 115.700 0.137 0.000 2.672 355 S HA 0.631 5.105 4.470 0.007 0.000 0.271 355 S C -0.543 174.082 174.600 0.042 0.000 1.171 355 S CA -0.366 57.865 58.200 0.052 0.000 0.817 355 S CB 1.695 64.897 63.200 0.002 0.000 1.150 355 S HN 0.096 nan 8.310 nan 0.000 0.478 356 T N -1.884 112.684 114.554 0.023 0.000 2.883 356 T HA 0.891 5.246 4.350 0.007 0.000 0.284 356 T C 0.484 175.192 174.700 0.013 0.000 1.041 356 T CA -0.174 61.940 62.100 0.023 0.000 1.007 356 T CB 0.284 69.165 68.868 0.021 0.000 1.220 356 T HN 2.730 nan 8.240 nan 0.000 0.552 357 V N 0.000 119.922 119.914 0.014 0.000 2.409 357 V HA 0.000 4.124 4.120 0.007 0.000 0.244 357 V CA 0.000 62.305 62.300 0.008 0.000 1.235 357 V CB 0.000 31.828 31.823 0.008 0.000 1.184 357 V HN 0.000 nan 8.190 nan 0.000 0.556