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 2ah8_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFISTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNcHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLK DATA SEQUENCE TcSALSKDPN EKRDHMVLLE RVTAAGITHG MDELYK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.594 176.600 -0.010 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 G N 1.175 109.983 108.800 0.014 0.000 2.442 4 G HA2 -0.213 3.748 3.960 0.000 0.000 0.219 4 G HA3 -0.213 3.748 3.960 0.000 0.000 0.219 4 G C 1.469 176.492 174.900 0.205 0.000 1.141 4 G CA 1.621 46.777 45.100 0.094 0.000 0.763 4 G HN 0.698 nan 8.290 nan 0.000 0.554 5 E N 0.334 120.606 120.200 0.120 0.000 2.086 5 E HA -0.200 4.151 4.350 0.000 0.000 0.205 5 E C 2.437 179.140 176.600 0.172 0.000 1.027 5 E CA 1.339 57.818 56.400 0.132 0.000 0.830 5 E CB -0.068 29.655 29.700 0.038 0.000 0.751 5 E HN 0.394 nan 8.360 nan 0.000 0.456 6 E N 0.298 120.541 120.200 0.071 0.000 2.267 6 E HA -0.179 4.171 4.350 0.000 0.000 0.197 6 E C 1.976 178.564 176.600 -0.020 0.000 0.998 6 E CA 0.558 56.972 56.400 0.023 0.000 0.830 6 E CB -0.126 29.567 29.700 -0.012 0.000 0.751 6 E HN 0.188 nan 8.360 nan 0.000 0.491 7 L N -0.559 120.627 121.223 -0.063 0.000 2.275 7 L HA -0.056 4.284 4.340 0.000 0.000 0.215 7 L C 1.327 177.971 176.870 -0.377 0.000 1.119 7 L CA 1.201 55.844 54.840 -0.328 0.000 0.790 7 L CB -0.426 41.292 42.059 -0.568 0.000 0.919 7 L HN 0.024 nan 8.230 nan 0.000 0.443 8 F N -2.210 117.766 119.950 0.043 0.000 2.684 8 F HA 0.150 4.678 4.527 0.000 0.000 0.298 8 F C 2.000 177.839 175.800 0.065 0.000 1.120 8 F CA -0.079 57.963 58.000 0.070 0.000 1.332 8 F CB -0.550 38.451 39.000 0.001 0.000 0.986 8 F HN -0.186 nan 8.300 nan 0.000 0.524 9 T N -0.257 114.379 114.554 0.137 0.000 2.833 9 T HA 0.003 4.353 4.350 0.000 0.000 0.269 9 T C 1.353 176.102 174.700 0.081 0.000 1.054 9 T CA 1.571 63.728 62.100 0.095 0.000 1.135 9 T CB -0.206 68.689 68.868 0.045 0.000 0.869 9 T HN 0.500 nan 8.240 nan 0.000 0.466 10 G N -0.423 108.421 108.800 0.073 0.000 3.247 10 G HA2 0.526 4.486 3.960 0.000 0.000 0.199 10 G HA3 0.526 4.486 3.960 0.000 0.000 0.199 10 G C -0.939 174.009 174.900 0.080 0.000 1.172 10 G CA -0.511 44.616 45.100 0.046 0.000 0.844 10 G HN 0.110 nan 8.290 nan 0.000 0.619 11 V N 0.205 120.138 119.914 0.031 0.000 2.637 11 V HA 0.425 4.545 4.120 0.000 0.000 0.296 11 V C -0.145 175.997 176.094 0.079 0.000 1.046 11 V CA -0.106 62.216 62.300 0.036 0.000 1.066 11 V CB 1.067 32.874 31.823 -0.025 0.000 0.968 11 V HN 0.387 nan 8.190 nan 0.000 0.483 12 V N 6.720 126.715 119.914 0.135 0.000 2.577 12 V HA 0.380 4.500 4.120 0.000 0.000 0.303 12 V C -2.481 173.656 176.094 0.072 0.000 1.042 12 V CA -1.928 60.472 62.300 0.166 0.000 0.872 12 V CB 2.085 34.111 31.823 0.339 0.000 0.998 12 V HN 0.712 nan 8.190 nan 0.000 0.423 13 P HA 0.368 nan 4.420 nan 0.000 0.268 13 P C -0.765 176.512 177.300 -0.038 0.000 1.205 13 P CA 0.214 63.298 63.100 -0.026 0.000 0.771 13 P CB 0.675 32.366 31.700 -0.015 0.000 0.858 14 I N 2.587 123.100 120.570 -0.096 0.000 2.608 14 I HA 0.438 4.609 4.170 0.000 0.000 0.295 14 I C -0.230 175.831 176.117 -0.093 0.000 1.049 14 I CA -0.881 60.362 61.300 -0.094 0.000 1.063 14 I CB 1.765 39.664 38.000 -0.168 0.000 1.248 14 I HN 0.042 nan 8.210 nan 0.000 0.424 15 L N 5.682 126.870 121.223 -0.058 0.000 2.401 15 L HA 0.717 5.057 4.340 0.000 0.000 0.266 15 L C -1.103 175.763 176.870 -0.007 0.000 0.991 15 L CA -0.926 53.883 54.840 -0.051 0.000 0.818 15 L CB 2.386 44.425 42.059 -0.034 0.000 1.321 15 L HN 0.227 nan 8.230 nan 0.000 0.413 16 V N 1.557 121.471 119.914 -0.000 0.000 2.709 16 V HA 0.564 4.684 4.120 0.000 0.000 0.308 16 V C -0.806 175.344 176.094 0.094 0.000 1.062 16 V CA -0.655 61.700 62.300 0.091 0.000 0.901 16 V CB 2.243 34.190 31.823 0.206 0.000 1.003 16 V HN 0.617 nan 8.190 nan 0.000 0.425 17 E N 3.914 124.190 120.200 0.127 0.000 2.256 17 E HA 0.662 5.012 4.350 0.000 0.000 0.268 17 E C -1.356 175.341 176.600 0.161 0.000 0.877 17 E CA -0.457 56.014 56.400 0.119 0.000 0.757 17 E CB 3.039 32.783 29.700 0.074 0.000 1.183 17 E HN 0.660 nan 8.360 nan 0.000 0.418 18 L N 0.896 122.227 121.223 0.179 0.000 2.455 18 L HA 0.499 4.839 4.340 0.000 0.000 0.264 18 L C -1.438 175.472 176.870 0.067 0.000 0.968 18 L CA -0.357 54.588 54.840 0.175 0.000 0.827 18 L CB 2.201 44.486 42.059 0.377 0.000 1.317 18 L HN 0.202 nan 8.230 nan 0.000 0.407 19 D N 2.584 122.960 120.400 -0.041 0.000 2.391 19 D HA 0.768 5.408 4.640 0.000 0.000 0.245 19 D C -0.154 175.935 176.300 -0.351 0.000 1.069 19 D CA 0.037 53.934 54.000 -0.170 0.000 0.831 19 D CB 2.097 42.832 40.800 -0.108 0.000 1.204 19 D HN 0.948 nan 8.370 nan 0.000 0.503 20 G N 0.315 108.650 108.800 -0.776 0.000 2.619 20 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 20 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 20 G C -1.678 172.640 174.900 -0.971 0.000 1.334 20 G CA -0.545 43.931 45.100 -1.038 0.000 0.934 20 G HN 0.464 nan 8.290 nan 0.000 0.476 21 D N 0.240 120.366 120.400 -0.456 0.000 2.788 21 D HA 0.467 5.107 4.640 0.000 0.000 0.247 21 D C -1.358 174.955 176.300 0.021 0.000 1.236 21 D CA -0.269 53.643 54.000 -0.146 0.000 0.898 21 D CB 2.340 43.088 40.800 -0.088 0.000 1.401 21 D HN 0.147 nan 8.370 nan 0.000 0.549 22 V N 4.462 124.477 119.914 0.169 0.000 2.488 22 V HA 0.246 4.366 4.120 0.000 0.000 0.293 22 V C -0.041 176.181 176.094 0.212 0.000 1.027 22 V CA -0.861 61.540 62.300 0.167 0.000 0.862 22 V CB 1.304 33.178 31.823 0.085 0.000 1.008 22 V HN 0.672 nan 8.190 nan 0.000 0.428 23 N N 3.981 122.785 118.700 0.174 0.000 2.727 23 N HA -0.218 4.522 4.740 0.000 0.000 0.249 23 N C 1.263 176.726 175.510 -0.079 0.000 1.048 23 N CA 1.886 55.005 53.050 0.115 0.000 0.714 23 N CB -1.094 37.509 38.487 0.194 0.000 0.959 23 N HN 1.537 nan 8.380 nan 0.000 0.544 24 G N -2.016 106.753 108.800 -0.051 0.000 2.205 24 G HA2 -0.366 3.594 3.960 0.000 0.000 0.261 24 G HA3 -0.366 3.594 3.960 0.000 0.000 0.261 24 G C -0.100 174.713 174.900 -0.146 0.000 0.980 24 G CA 0.626 45.650 45.100 -0.127 0.000 0.632 24 G HN 0.744 nan 8.290 nan 0.000 0.533 25 H N 1.290 120.396 119.070 0.061 0.000 2.800 25 H HA 0.540 5.096 4.556 0.000 0.000 0.291 25 H C 0.336 175.762 175.328 0.163 0.000 1.076 25 H CA 0.294 56.398 56.048 0.092 0.000 1.452 25 H CB 0.891 30.701 29.762 0.080 0.000 1.461 25 H HN 0.149 nan 8.280 nan 0.000 0.488 26 K N 3.591 124.124 120.400 0.222 0.000 2.143 26 K HA 0.515 4.835 4.320 0.000 0.000 0.272 26 K C -0.776 175.946 176.600 0.204 0.000 1.001 26 K CA -0.715 55.621 56.287 0.081 0.000 0.915 26 K CB 0.638 33.138 32.500 0.001 0.000 1.047 26 K HN 0.595 nan 8.250 nan 0.000 0.458 27 F N -2.384 117.558 119.950 -0.013 0.000 2.713 27 F HA 0.758 5.286 4.527 0.000 0.000 0.311 27 F C -0.589 175.214 175.800 0.005 0.000 1.141 27 F CA -1.008 56.982 58.000 -0.015 0.000 0.939 27 F CB 1.460 40.426 39.000 -0.055 0.000 1.325 27 F HN 0.373 nan 8.300 nan 0.000 0.453 28 S N 0.995 116.804 115.700 0.182 0.000 2.547 28 S HA 0.843 5.313 4.470 0.000 0.000 0.281 28 S C -1.484 173.257 174.600 0.235 0.000 1.118 28 S CA -0.625 57.648 58.200 0.122 0.000 0.947 28 S CB 2.058 65.297 63.200 0.065 0.000 1.053 28 S HN 0.642 nan 8.310 nan 0.000 0.482 29 V N 2.218 122.285 119.914 0.255 0.000 2.925 29 V HA 0.724 4.845 4.120 0.000 0.000 0.311 29 V C -0.438 175.782 176.094 0.210 0.000 1.104 29 V CA -0.579 61.902 62.300 0.300 0.000 0.954 29 V CB 2.442 34.536 31.823 0.452 0.000 1.022 29 V HN 0.802 nan 8.190 nan 0.000 0.427 30 S N 0.960 116.762 115.700 0.168 0.000 2.548 30 S HA 0.898 5.369 4.470 0.000 0.000 0.286 30 S C -0.117 174.495 174.600 0.020 0.000 1.098 30 S CA -0.373 57.878 58.200 0.085 0.000 0.930 30 S CB 2.043 65.271 63.200 0.047 0.000 1.070 30 S HN 1.211 nan 8.310 nan 0.000 0.480 31 G N 1.067 109.819 108.800 -0.081 0.000 2.612 31 G HA2 0.704 4.664 3.960 0.000 0.000 0.298 31 G HA3 0.704 4.664 3.960 0.000 0.000 0.298 31 G C -1.763 172.942 174.900 -0.324 0.000 1.336 31 G CA -0.573 44.290 45.100 -0.394 0.000 0.953 31 G HN 0.556 nan 8.290 nan 0.000 0.482 32 E N -0.641 119.326 120.200 -0.388 0.000 2.340 32 E HA 0.704 5.054 4.350 0.000 0.000 0.273 32 E C -0.048 176.369 176.600 -0.305 0.000 0.891 32 E CA -0.708 55.533 56.400 -0.266 0.000 0.757 32 E CB 2.744 32.334 29.700 -0.183 0.000 1.231 32 E HN 0.920 nan 8.360 nan 0.000 0.439 33 G N 1.345 110.004 108.800 -0.235 0.000 2.364 33 G HA2 0.354 4.315 3.960 0.000 0.000 0.286 33 G HA3 0.354 4.315 3.960 0.000 0.000 0.286 33 G C -1.652 173.131 174.900 -0.194 0.000 1.241 33 G CA -0.628 44.337 45.100 -0.225 0.000 0.887 33 G HN 0.566 nan 8.290 nan 0.000 0.484 34 E N -1.397 118.674 120.200 -0.215 0.000 2.413 34 E HA 0.661 5.011 4.350 0.000 0.000 0.277 34 E C -0.588 175.807 176.600 -0.342 0.000 0.958 34 E CA -0.907 55.358 56.400 -0.225 0.000 0.779 34 E CB 1.947 31.565 29.700 -0.136 0.000 1.278 34 E HN 1.267 nan 8.360 nan 0.000 0.456 35 G N 0.375 108.913 108.800 -0.436 0.000 2.612 35 G HA2 0.457 4.417 3.960 0.000 0.000 0.298 35 G HA3 0.457 4.417 3.960 0.000 0.000 0.298 35 G C -1.665 173.212 174.900 -0.038 0.000 1.336 35 G CA -0.522 44.230 45.100 -0.580 0.000 0.953 35 G HN 0.430 nan 8.290 nan 0.000 0.482 36 D N 1.009 121.467 120.400 0.096 0.000 2.408 36 D HA 0.466 5.106 4.640 0.000 0.000 0.261 36 D C 1.201 177.670 176.300 0.282 0.000 1.190 36 D CA -0.093 54.007 54.000 0.167 0.000 0.910 36 D CB 1.322 42.099 40.800 -0.038 0.000 1.097 36 D HN 0.385 nan 8.370 nan 0.000 0.522 37 A N 2.255 125.329 122.820 0.423 0.000 2.076 37 A HA -0.140 4.180 4.320 0.000 0.000 0.220 37 A C 1.988 179.701 177.584 0.216 0.000 1.160 37 A CA 1.546 53.766 52.037 0.306 0.000 0.653 37 A CB -0.268 18.848 19.000 0.193 0.000 0.801 37 A HN 0.521 nan 8.150 nan 0.000 0.455 38 T N -1.609 113.069 114.554 0.206 0.000 2.821 38 T HA -0.095 4.255 4.350 0.000 0.000 0.267 38 T C 1.311 176.195 174.700 0.306 0.000 1.046 38 T CA 1.398 63.621 62.100 0.205 0.000 1.139 38 T CB -0.298 68.667 68.868 0.161 0.000 0.871 38 T HN 0.562 nan 8.240 nan 0.000 0.454 39 Y N 0.296 120.639 120.300 0.073 0.000 2.449 39 Y HA 0.398 4.949 4.550 0.000 0.000 0.254 39 Y C 1.797 177.718 175.900 0.035 0.000 1.140 39 Y CA -0.972 57.154 58.100 0.042 0.000 1.272 39 Y CB -0.288 38.194 38.460 0.037 0.000 1.114 39 Y HN 0.284 nan 8.280 nan 0.000 0.525 40 G N 0.783 109.710 108.800 0.211 0.000 2.295 40 G HA2 -0.169 3.791 3.960 0.000 0.000 0.287 40 G HA3 -0.169 3.791 3.960 0.000 0.000 0.287 40 G C 0.126 175.103 174.900 0.130 0.000 1.055 40 G CA 0.606 45.788 45.100 0.137 0.000 0.922 40 G HN 0.560 nan 8.290 nan 0.000 0.503 41 K N -0.792 119.705 120.400 0.161 0.000 2.292 41 K HA 0.943 5.264 4.320 0.000 0.000 0.257 41 K C -0.460 176.149 176.600 0.014 0.000 0.940 41 K CA -0.168 56.182 56.287 0.104 0.000 0.811 41 K CB 2.194 34.790 32.500 0.159 0.000 1.120 41 K HN 1.106 nan 8.250 nan 0.000 0.428 42 L N 1.652 122.858 121.223 -0.028 0.000 2.381 42 L HA 0.847 5.187 4.340 0.000 0.000 0.268 42 L C 0.005 176.822 176.870 -0.088 0.000 0.997 42 L CA -0.679 54.086 54.840 -0.126 0.000 0.818 42 L CB 1.926 43.923 42.059 -0.102 0.000 1.310 42 L HN 1.017 nan 8.230 nan 0.000 0.416 43 T N 1.407 115.881 114.554 -0.134 0.000 2.949 43 T HA 0.766 5.116 4.350 0.000 0.000 0.300 43 T C -1.045 173.553 174.700 -0.171 0.000 0.988 43 T CA -0.534 61.499 62.100 -0.112 0.000 0.993 43 T CB 1.357 70.166 68.868 -0.098 0.000 0.984 43 T HN 0.241 nan 8.240 nan 0.000 0.442 44 L N 1.884 123.001 121.223 -0.178 0.000 2.376 44 L HA 0.715 5.056 4.340 0.000 0.000 0.258 44 L C -0.512 176.082 176.870 -0.461 0.000 1.013 44 L CA -0.963 53.653 54.840 -0.373 0.000 0.822 44 L CB 2.372 44.169 42.059 -0.436 0.000 1.388 44 L HN 0.745 nan 8.230 nan 0.000 0.413 45 K N 1.607 121.596 120.400 -0.685 0.000 2.471 45 K HA 0.621 4.941 4.320 0.000 0.000 0.252 45 K C -1.855 174.264 176.600 -0.802 0.000 0.938 45 K CA -0.349 55.613 56.287 -0.542 0.000 0.796 45 K CB 1.312 33.654 32.500 -0.265 0.000 1.161 45 K HN 0.296 nan 8.250 nan 0.000 0.425 46 F N 4.486 124.308 119.950 -0.213 0.000 2.469 46 F HA 0.522 5.049 4.527 0.000 0.000 0.332 46 F C 0.106 175.859 175.800 -0.080 0.000 1.103 46 F CA -1.026 56.837 58.000 -0.229 0.000 0.979 46 F CB 1.321 40.090 39.000 -0.385 0.000 1.137 46 F HN 0.138 nan 8.300 nan 0.000 0.463 47 I N 1.641 122.359 120.570 0.246 0.000 2.498 47 I HA 0.194 4.364 4.170 0.000 0.000 0.290 47 I C -0.298 176.068 176.117 0.416 0.000 1.032 47 I CA -0.554 60.928 61.300 0.304 0.000 1.073 47 I CB 1.787 39.874 38.000 0.145 0.000 1.251 47 I HN 0.493 nan 8.210 nan 0.000 0.426 48 S N 3.647 119.647 115.700 0.500 0.000 2.409 48 S HA 0.185 4.655 4.470 0.000 0.000 0.308 48 S C 1.320 176.051 174.600 0.219 0.000 1.080 48 S CA -0.338 58.066 58.200 0.339 0.000 1.081 48 S CB 0.047 63.380 63.200 0.222 0.000 1.009 48 S HN 0.782 nan 8.310 nan 0.000 0.502 49 T N 1.014 115.676 114.554 0.180 0.000 3.023 49 T HA -0.091 4.259 4.350 0.000 0.000 0.266 49 T C 1.652 176.414 174.700 0.103 0.000 1.093 49 T CA 1.255 63.429 62.100 0.124 0.000 1.129 49 T CB -0.671 68.257 68.868 0.099 0.000 0.899 49 T HN 0.669 nan 8.240 nan 0.000 0.491 50 T N -1.719 112.906 114.554 0.117 0.000 3.081 50 T HA 0.542 4.892 4.350 0.000 0.000 0.255 50 T C 1.294 176.042 174.700 0.080 0.000 1.113 50 T CA 0.169 62.328 62.100 0.099 0.000 1.082 50 T CB -0.222 68.721 68.868 0.126 0.000 0.939 50 T HN 0.977 nan 8.240 nan 0.000 0.506 51 G N 0.810 109.658 108.800 0.079 0.000 2.306 51 G HA2 0.061 4.021 3.960 0.000 0.000 0.262 51 G HA3 0.061 4.021 3.960 0.000 0.000 0.262 51 G C -1.000 173.909 174.900 0.016 0.000 1.263 51 G CA -0.685 44.445 45.100 0.050 0.000 1.088 51 G HN 0.315 nan 8.290 nan 0.000 0.489 52 K N -0.490 119.896 120.400 -0.024 0.000 2.484 52 K HA 0.354 4.674 4.320 0.000 0.000 0.280 52 K C 0.670 177.164 176.600 -0.176 0.000 1.013 52 K CA -0.181 56.048 56.287 -0.096 0.000 1.029 52 K CB 0.780 33.205 32.500 -0.125 0.000 0.902 52 K HN 0.821 nan 8.250 nan 0.000 0.481 53 L N 5.662 126.699 121.223 -0.309 0.000 2.426 53 L HA 0.249 4.589 4.340 0.000 0.000 0.271 53 L C -1.258 175.355 176.870 -0.429 0.000 1.169 53 L CA -1.400 53.116 54.840 -0.540 0.000 0.836 53 L CB 1.024 42.565 42.059 -0.863 0.000 1.112 53 L HN 0.491 nan 8.230 nan 0.000 0.465 54 P HA 0.015 nan 4.420 nan 0.000 0.227 54 P C -0.348 176.714 177.300 -0.396 0.000 1.161 54 P CA 0.604 63.470 63.100 -0.390 0.000 0.788 54 P CB 0.111 31.549 31.700 -0.437 0.000 0.822 55 V N -5.581 114.011 119.914 -0.537 0.000 3.113 55 V HA 0.724 4.845 4.120 0.000 0.000 0.316 55 V C -3.061 172.797 176.094 -0.394 0.000 1.125 55 V CA -3.229 58.725 62.300 -0.576 0.000 1.026 55 V CB 1.414 32.931 31.823 -0.510 0.000 1.080 55 V HN -0.335 nan 8.190 nan 0.000 0.444 56 P HA 0.256 nan 4.420 nan 0.000 0.275 56 P C -0.131 177.158 177.300 -0.018 0.000 1.227 56 P CA 0.098 63.154 63.100 -0.073 0.000 0.781 56 P CB 0.542 32.222 31.700 -0.034 0.000 0.906 57 W N 4.135 125.496 121.300 0.101 0.000 2.302 57 W HA -0.177 4.483 4.660 0.000 0.000 0.320 57 W C -0.567 176.013 176.519 0.101 0.000 1.241 57 W CA 1.582 59.005 57.345 0.131 0.000 1.264 57 W CB -2.480 27.141 29.460 0.269 0.000 1.154 57 W HN 0.527 nan 8.180 nan 0.000 0.483 58 P HA -0.236 nan 4.420 nan 0.000 0.217 58 P C 1.586 179.120 177.300 0.390 0.000 1.148 58 P CA 2.957 66.296 63.100 0.399 0.000 0.828 58 P CB -0.716 31.227 31.700 0.405 0.000 0.783 59 T N -3.412 111.231 114.554 0.149 0.000 2.977 59 T HA -0.076 4.274 4.350 0.000 0.000 0.271 59 T C 1.462 176.363 174.700 0.334 0.000 1.105 59 T CA 0.976 63.200 62.100 0.207 0.000 1.116 59 T CB -1.012 67.882 68.868 0.043 0.000 0.878 59 T HN 0.097 nan 8.240 nan 0.000 0.509 60 L N 0.261 121.540 121.223 0.093 0.000 2.640 60 L HA 0.286 4.627 4.340 0.000 0.000 0.230 60 L C 2.439 179.047 176.870 -0.437 0.000 1.123 60 L CA -0.211 54.463 54.840 -0.276 0.000 0.900 60 L CB -0.035 41.602 42.059 -0.702 0.000 1.146 60 L HN 0.083 nan 8.230 nan 0.000 0.484 61 V N 0.700 120.560 119.914 -0.089 0.000 2.282 61 V HA -0.339 3.782 4.120 0.000 0.000 0.249 61 V C 2.768 178.841 176.094 -0.035 0.000 1.057 61 V CA 2.823 65.057 62.300 -0.111 0.000 1.032 61 V CB -0.968 30.642 31.823 -0.356 0.000 0.645 61 V HN 0.691 nan 8.190 nan 0.000 0.447 62 T N -3.609 111.000 114.554 0.093 0.000 2.962 62 T HA -0.157 4.193 4.350 0.000 0.000 0.270 62 T C 1.710 176.514 174.700 0.174 0.000 1.088 62 T CA 1.722 63.932 62.100 0.183 0.000 1.127 62 T CB -0.467 68.621 68.868 0.368 0.000 0.883 62 T HN 0.471 nan 8.240 nan 0.000 0.493 63 T N 1.444 116.030 114.554 0.052 0.000 2.770 63 T HA 0.207 4.557 4.350 0.000 0.000 0.263 63 T C 0.529 175.278 174.700 0.083 0.000 1.039 63 T CA 0.418 62.527 62.100 0.014 0.000 1.142 63 T CB -0.366 68.427 68.868 -0.125 0.000 0.868 63 T HN 0.260 nan 8.240 nan 0.000 0.435 69 Q N 0.437 120.191 119.800 -0.076 0.000 2.508 69 Q HA -0.080 4.260 4.340 0.000 0.000 0.214 69 Q C 2.026 177.661 176.000 -0.607 0.000 0.979 69 Q CA 1.688 57.180 55.803 -0.519 0.000 0.911 69 Q CB -0.106 28.020 28.738 -1.019 0.000 0.969 69 Q HN 1.124 nan 8.270 nan 0.000 0.504 70 C N -1.503 117.622 119.300 -0.292 0.000 2.466 70 C HA 0.030 4.490 4.460 0.000 0.000 0.283 70 C C 1.560 176.121 174.990 -0.714 0.000 1.472 70 C CA -0.380 58.391 59.018 -0.411 0.000 1.765 70 C CB -1.425 26.053 27.740 -0.437 0.000 1.724 70 C HN 0.264 nan 8.230 nan 0.000 0.560 71 F N 2.225 122.085 119.950 -0.151 0.000 2.797 71 F HA 0.177 4.704 4.527 0.000 0.000 0.302 71 F C 1.514 177.298 175.800 -0.026 0.000 1.130 71 F CA -0.045 57.928 58.000 -0.046 0.000 1.387 71 F CB -0.433 38.590 39.000 0.039 0.000 1.107 71 F HN 0.047 nan 8.300 nan 0.000 0.577 72 S N 0.848 116.579 115.700 0.051 0.000 2.579 72 S HA 0.146 4.616 4.470 0.000 0.000 0.275 72 S C 0.517 175.176 174.600 0.099 0.000 1.345 72 S CA -0.622 57.607 58.200 0.047 0.000 1.031 72 S CB 0.692 63.898 63.200 0.009 0.000 0.892 72 S HN 0.075 nan 8.310 nan 0.000 0.529 73 R N 1.970 122.479 120.500 0.014 0.000 2.235 73 R HA 0.235 4.575 4.340 0.000 0.000 0.338 73 R C -1.766 174.485 176.300 -0.082 0.000 1.087 73 R CA -0.300 55.814 56.100 0.023 0.000 0.948 73 R CB -0.567 29.730 30.300 -0.004 0.000 1.099 73 R HN 0.607 nan 8.270 nan 0.000 0.483 74 Y N 5.866 126.129 120.300 -0.061 0.000 2.341 74 Y HA 0.296 4.846 4.550 0.000 0.000 0.340 74 Y C -1.398 174.430 175.900 -0.119 0.000 0.997 74 Y CA -2.099 55.936 58.100 -0.107 0.000 1.149 74 Y CB 1.116 39.522 38.460 -0.090 0.000 1.171 74 Y HN 0.485 nan 8.280 nan 0.000 0.494 75 P HA 0.011 nan 4.420 nan 0.000 0.271 75 P C -0.062 177.203 177.300 -0.058 0.000 1.233 75 P CA 0.057 63.114 63.100 -0.070 0.000 0.789 75 P CB 1.235 32.865 31.700 -0.116 0.000 0.951 76 D N -0.468 119.940 120.400 0.012 0.000 2.116 76 D HA -0.237 4.403 4.640 0.000 0.000 0.193 76 D C 1.793 178.110 176.300 0.029 0.000 0.998 76 D CA 1.547 55.565 54.000 0.030 0.000 0.836 76 D CB -0.670 40.163 40.800 0.054 0.000 0.951 76 D HN 0.633 nan 8.370 nan 0.000 0.449 77 H N -0.253 118.833 119.070 0.026 0.000 2.518 77 H HA -0.035 4.521 4.556 0.000 0.000 0.289 77 H C 1.222 176.594 175.328 0.073 0.000 1.051 77 H CA 0.831 56.899 56.048 0.033 0.000 1.280 77 H CB -0.284 29.490 29.762 0.020 0.000 1.380 77 H HN 0.258 nan 8.280 nan 0.000 0.566 78 M N 0.604 119.990 119.600 -0.356 0.000 2.404 78 M HA 0.118 4.598 4.480 0.000 0.000 0.271 78 M C 1.488 177.813 176.300 0.043 0.000 1.128 78 M CA -0.191 55.058 55.300 -0.084 0.000 0.982 78 M CB 0.570 33.048 32.600 -0.203 0.000 1.445 78 M HN 0.038 nan 8.290 nan 0.000 0.495 79 K N 0.195 120.570 120.400 -0.040 0.000 2.127 79 K HA -0.155 4.165 4.320 0.000 0.000 0.208 79 K C 1.916 178.389 176.600 -0.212 0.000 1.047 79 K CA 1.195 57.423 56.287 -0.099 0.000 0.927 79 K CB -0.430 32.034 32.500 -0.061 0.000 0.716 79 K HN 0.214 nan 8.250 nan 0.000 0.450 80 R N 0.544 120.878 120.500 -0.277 0.000 2.357 80 R HA -0.040 4.300 4.340 0.000 0.000 0.202 80 R C 1.201 177.108 176.300 -0.655 0.000 1.047 80 R CA 0.722 56.559 56.100 -0.439 0.000 1.034 80 R CB -0.765 29.265 30.300 -0.452 0.000 0.875 80 R HN 0.456 nan 8.270 nan 0.000 0.473 81 H N -1.840 117.139 119.070 -0.152 0.000 2.592 81 H HA 0.226 4.782 4.556 0.000 0.000 0.279 81 H C -0.193 174.977 175.328 -0.264 0.000 1.089 81 H CA -0.355 55.622 56.048 -0.119 0.000 1.150 81 H CB 0.306 29.985 29.762 -0.138 0.000 1.575 81 H HN 0.167 nan 8.280 nan 0.000 0.547 82 D N 1.161 121.260 120.400 -0.503 0.000 2.558 82 D HA -0.050 4.590 4.640 0.000 0.000 0.221 82 D C 1.158 177.254 176.300 -0.339 0.000 1.143 82 D CA -0.472 53.070 54.000 -0.763 0.000 1.010 82 D CB -0.595 39.526 40.800 -1.131 0.000 1.068 82 D HN 0.089 nan 8.370 nan 0.000 0.511 83 F N 2.614 122.317 119.950 -0.411 0.000 2.065 83 F HA -0.254 4.274 4.527 0.000 0.000 0.298 83 F C 1.311 176.878 175.800 -0.388 0.000 1.112 83 F CA 1.626 59.366 58.000 -0.434 0.000 1.212 83 F CB -0.350 38.286 39.000 -0.608 0.000 0.975 83 F HN 0.182 nan 8.300 nan 0.000 0.476 84 F N 1.097 120.955 119.950 -0.154 0.000 2.063 84 F HA -0.264 4.263 4.527 0.000 0.000 0.298 84 F C 2.437 178.134 175.800 -0.172 0.000 1.109 84 F CA 2.118 60.026 58.000 -0.153 0.000 1.212 84 F CB -1.205 37.797 39.000 0.004 0.000 0.973 84 F HN -0.082 nan 8.300 nan 0.000 0.480 85 K N 0.231 120.575 120.400 -0.093 0.000 2.057 85 K HA -0.129 4.191 4.320 0.000 0.000 0.206 85 K C 2.355 178.915 176.600 -0.066 0.000 1.050 85 K CA 1.502 57.687 56.287 -0.170 0.000 0.935 85 K CB -0.591 31.728 32.500 -0.301 0.000 0.715 85 K HN 0.360 nan 8.250 nan 0.000 0.439 86 S N 1.340 116.920 115.700 -0.200 0.000 2.402 86 S HA -0.172 4.298 4.470 0.000 0.000 0.233 86 S C 2.056 176.542 174.600 -0.189 0.000 1.030 86 S CA 1.271 59.352 58.200 -0.198 0.000 1.003 86 S CB -0.252 62.806 63.200 -0.235 0.000 0.813 86 S HN 0.300 nan 8.310 nan 0.000 0.477 87 A N 0.818 123.470 122.820 -0.280 0.000 2.238 87 A HA 0.431 4.751 4.320 0.000 0.000 0.208 87 A C 0.867 178.468 177.584 0.029 0.000 1.177 87 A CA 0.006 51.943 52.037 -0.166 0.000 0.804 87 A CB -0.303 18.521 19.000 -0.294 0.000 0.823 87 A HN 0.503 nan 8.150 nan 0.000 0.482 88 M N -0.174 119.489 119.600 0.105 0.000 2.342 88 M HA 0.282 4.762 4.480 0.000 0.000 0.332 88 M C -1.890 174.465 176.300 0.092 0.000 1.166 88 M CA -2.561 52.865 55.300 0.209 0.000 1.086 88 M CB 0.530 33.416 32.600 0.476 0.000 1.541 88 M HN -0.085 nan 8.290 nan 0.000 0.462 89 P HA 0.071 nan 4.420 nan 0.000 0.245 89 P C 0.429 177.833 177.300 0.173 0.000 1.203 89 P CA 0.663 63.870 63.100 0.178 0.000 0.792 89 P CB 0.257 31.949 31.700 -0.014 0.000 0.997 90 E N 0.607 120.861 120.200 0.090 0.000 2.171 90 E HA 0.058 4.408 4.350 0.000 0.000 0.197 90 E C 1.436 178.078 176.600 0.070 0.000 0.997 90 E CA 1.413 57.855 56.400 0.070 0.000 0.810 90 E CB -0.901 28.829 29.700 0.049 0.000 0.738 90 E HN 0.326 nan 8.360 nan 0.000 0.467 91 G N -0.579 108.265 108.800 0.072 0.000 2.627 91 G HA2 -0.060 3.901 3.960 0.000 0.000 0.214 91 G HA3 -0.060 3.901 3.960 0.000 0.000 0.214 91 G C -0.991 173.965 174.900 0.093 0.000 1.331 91 G CA -0.486 44.611 45.100 -0.005 0.000 0.891 91 G HN 0.362 nan 8.290 nan 0.000 0.539 92 Y N -3.560 116.817 120.300 0.127 0.000 2.609 92 Y HA 0.739 5.290 4.550 0.000 0.000 0.336 92 Y C -0.255 175.754 175.900 0.182 0.000 1.129 92 Y CA -1.508 56.696 58.100 0.174 0.000 1.040 92 Y CB 0.906 39.526 38.460 0.266 0.000 1.310 92 Y HN 0.810 nan 8.280 nan 0.000 0.460 93 V N 2.471 122.649 119.914 0.440 0.000 2.439 93 V HA 0.406 4.527 4.120 0.000 0.000 0.282 93 V C -0.534 175.801 176.094 0.401 0.000 1.039 93 V CA -0.508 61.988 62.300 0.325 0.000 0.913 93 V CB 1.307 33.260 31.823 0.215 0.000 0.983 93 V HN 0.824 nan 8.190 nan 0.000 0.460 94 Q N 3.510 123.524 119.800 0.356 0.000 2.327 94 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 94 Q C -0.887 175.246 176.000 0.221 0.000 1.022 94 Q CA -0.430 55.571 55.803 0.330 0.000 0.773 94 Q CB 1.580 30.572 28.738 0.423 0.000 1.251 94 Q HN 0.821 nan 8.270 nan 0.000 0.457 95 E N 2.747 123.054 120.200 0.177 0.000 2.244 95 E HA 0.650 5.000 4.350 0.000 0.000 0.266 95 E C -1.029 175.649 176.600 0.130 0.000 0.914 95 E CA -0.883 55.597 56.400 0.134 0.000 0.794 95 E CB 2.233 31.995 29.700 0.104 0.000 1.210 95 E HN 0.396 nan 8.360 nan 0.000 0.414 96 R N 0.212 120.772 120.500 0.099 0.000 2.664 96 R HA 0.396 4.737 4.340 0.000 0.000 0.266 96 R C -1.581 174.725 176.300 0.010 0.000 1.046 96 R CA -0.615 55.533 56.100 0.080 0.000 0.885 96 R CB 2.452 32.808 30.300 0.094 0.000 1.254 96 R HN 0.465 nan 8.270 nan 0.000 0.465 97 T N 2.789 117.326 114.554 -0.029 0.000 2.840 97 T HA 0.532 4.883 4.350 0.000 0.000 0.287 97 T C -0.441 174.067 174.700 -0.321 0.000 0.991 97 T CA -0.473 61.495 62.100 -0.220 0.000 0.964 97 T CB 0.881 69.567 68.868 -0.303 0.000 0.954 97 T HN 0.284 nan 8.240 nan 0.000 0.438 98 I N 3.414 123.674 120.570 -0.515 0.000 2.389 98 I HA 0.476 4.646 4.170 0.000 0.000 0.288 98 I C -1.038 174.641 176.117 -0.730 0.000 0.999 98 I CA -0.836 60.062 61.300 -0.669 0.000 1.129 98 I CB 1.353 38.852 38.000 -0.836 0.000 1.288 98 I HN 0.518 nan 8.210 nan 0.000 0.444 99 F N 5.769 125.474 119.950 -0.409 0.000 2.388 99 F HA 0.462 4.989 4.527 0.000 0.000 0.358 99 F C -0.233 175.323 175.800 -0.407 0.000 1.122 99 F CA -0.549 57.275 58.000 -0.294 0.000 1.056 99 F CB 0.854 39.771 39.000 -0.138 0.000 1.155 99 F HN 0.186 nan 8.300 nan 0.000 0.461 100 F N 2.171 122.138 119.950 0.029 0.000 2.424 100 F HA 0.442 4.969 4.527 0.000 0.000 0.356 100 F C 0.805 176.623 175.800 0.029 0.000 1.110 100 F CA -0.928 57.094 58.000 0.037 0.000 1.161 100 F CB 0.241 39.259 39.000 0.029 0.000 1.115 100 F HN 0.509 nan 8.300 nan 0.000 0.507 101 K N 1.746 122.253 120.400 0.179 0.000 2.491 101 K HA 0.348 4.668 4.320 0.000 0.000 0.279 101 K C 0.641 177.295 176.600 0.090 0.000 1.026 101 K CA 0.605 56.953 56.287 0.101 0.000 1.070 101 K CB -1.511 31.031 32.500 0.070 0.000 0.887 101 K HN 1.262 nan 8.250 nan 0.000 0.481 102 D N 0.475 120.901 120.400 0.042 0.000 2.772 102 D HA -0.124 4.516 4.640 0.000 0.000 0.233 102 D C -0.001 176.300 176.300 0.002 0.000 1.143 102 D CA 1.410 55.419 54.000 0.016 0.000 0.700 102 D CB -1.722 39.088 40.800 0.017 0.000 1.076 102 D HN 0.990 nan 8.370 nan 0.000 0.430 103 D N -2.806 117.583 120.400 -0.019 0.000 2.838 103 D HA 0.678 5.318 4.640 0.000 0.000 0.334 103 D C 1.143 177.230 176.300 -0.355 0.000 1.315 103 D CA 0.704 54.627 54.000 -0.128 0.000 0.917 103 D CB 0.909 41.686 40.800 -0.039 0.000 1.435 103 D HN 0.777 nan 8.370 nan 0.000 0.517 104 G N -0.593 107.597 108.800 -1.016 0.000 2.529 104 G HA2 0.433 4.394 3.960 0.000 0.000 0.277 104 G HA3 0.433 4.394 3.960 0.000 0.000 0.277 104 G C -0.204 174.111 174.900 -0.975 0.000 1.383 104 G CA -0.007 44.235 45.100 -1.429 0.000 1.050 104 G HN 0.717 nan 8.290 nan 0.000 0.526 105 N N -3.413 114.965 118.700 -0.537 0.000 2.455 105 N HA 0.516 5.257 4.740 0.000 0.000 0.278 105 N C -1.888 173.869 175.510 0.413 0.000 1.291 105 N CA -0.870 52.166 53.050 -0.025 0.000 0.780 105 N CB 1.573 39.847 38.487 -0.355 0.000 1.520 105 N HN 0.340 nan 8.380 nan 0.000 0.486 106 Y N -0.899 119.521 120.300 0.199 0.000 2.429 106 Y HA 0.626 5.176 4.550 0.000 0.000 0.342 106 Y C -0.316 175.549 175.900 -0.059 0.000 1.004 106 Y CA -1.137 57.049 58.100 0.144 0.000 1.075 106 Y CB 2.001 40.557 38.460 0.159 0.000 1.214 106 Y HN 0.439 nan 8.280 nan 0.000 0.455 107 K N 1.257 121.738 120.400 0.136 0.000 2.426 107 K HA 0.762 5.082 4.320 0.000 0.000 0.254 107 K C -0.540 176.082 176.600 0.038 0.000 0.936 107 K CA -0.728 55.576 56.287 0.028 0.000 0.801 107 K CB 1.699 34.199 32.500 0.001 0.000 1.139 107 K HN 0.896 nan 8.250 nan 0.000 0.424 108 T N -0.112 114.466 114.554 0.039 0.000 2.906 108 T HA 0.694 5.044 4.350 0.000 0.000 0.295 108 T C -0.596 174.142 174.700 0.064 0.000 1.075 108 T CA -1.005 61.122 62.100 0.045 0.000 1.005 108 T CB 1.797 70.700 68.868 0.058 0.000 1.136 108 T HN 0.551 nan 8.240 nan 0.000 0.498 109 R N 0.885 121.424 120.500 0.066 0.000 2.533 109 R HA 0.736 5.076 4.340 0.000 0.000 0.288 109 R C -1.597 174.760 176.300 0.095 0.000 1.039 109 R CA -0.499 55.651 56.100 0.084 0.000 0.909 109 R CB 1.550 31.891 30.300 0.067 0.000 1.195 109 R HN 1.124 nan 8.270 nan 0.000 0.438 110 A N 3.279 126.176 122.820 0.128 0.000 2.566 110 A HA 0.626 4.946 4.320 0.000 0.000 0.292 110 A C -1.505 176.161 177.584 0.137 0.000 1.112 110 A CA -0.811 51.304 52.037 0.131 0.000 0.707 110 A CB 1.937 21.032 19.000 0.157 0.000 1.302 110 A HN 0.747 nan 8.150 nan 0.000 0.409 111 E N -0.152 120.108 120.200 0.100 0.000 2.234 111 E HA 0.506 4.856 4.350 0.000 0.000 0.266 111 E C -1.533 175.071 176.600 0.006 0.000 0.877 111 E CA -0.822 55.618 56.400 0.067 0.000 0.758 111 E CB 2.580 32.313 29.700 0.055 0.000 1.170 111 E HN 0.727 nan 8.360 nan 0.000 0.415 112 V N 2.694 122.538 119.914 -0.117 0.000 2.525 112 V HA 0.708 4.828 4.120 0.000 0.000 0.299 112 V C -1.231 174.675 176.094 -0.314 0.000 1.034 112 V CA -0.229 61.935 62.300 -0.227 0.000 0.863 112 V CB 0.913 32.593 31.823 -0.238 0.000 0.999 112 V HN 0.799 nan 8.190 nan 0.000 0.423 113 K N 4.487 124.781 120.400 -0.177 0.000 2.571 113 K HA 0.588 4.909 4.320 0.000 0.000 0.289 113 K C -1.582 174.960 176.600 -0.097 0.000 1.028 113 K CA -0.929 55.301 56.287 -0.095 0.000 0.895 113 K CB 1.413 33.908 32.500 -0.007 0.000 1.534 113 K HN 0.397 nan 8.250 nan 0.000 0.421 114 F N 1.311 121.243 119.950 -0.030 0.000 2.384 114 F HA 0.263 4.791 4.527 0.000 0.000 0.338 114 F C 0.051 175.837 175.800 -0.024 0.000 1.103 114 F CA 0.179 58.159 58.000 -0.034 0.000 1.157 114 F CB 1.430 40.390 39.000 -0.067 0.000 1.167 114 F HN 0.406 nan 8.300 nan 0.000 0.529 115 E N 2.374 122.676 120.200 0.170 0.000 2.331 115 E HA 0.436 4.786 4.350 0.000 0.000 0.243 115 E C 0.406 177.071 176.600 0.109 0.000 0.925 115 E CA -0.295 56.165 56.400 0.100 0.000 0.760 115 E CB 1.259 30.988 29.700 0.048 0.000 1.254 115 E HN 0.863 nan 8.360 nan 0.000 0.419 116 G N 3.865 112.723 108.800 0.098 0.000 2.528 116 G HA2 -0.343 3.617 3.960 0.000 0.000 0.262 116 G HA3 -0.343 3.617 3.960 0.000 0.000 0.262 116 G C 0.371 175.347 174.900 0.127 0.000 1.200 116 G CA 0.281 45.423 45.100 0.070 0.000 0.951 116 G HN 0.680 nan 8.290 nan 0.000 0.566 117 D N 0.426 120.889 120.400 0.104 0.000 2.319 117 D HA 0.279 4.919 4.640 0.000 0.000 0.230 117 D C 0.885 177.333 176.300 0.246 0.000 1.094 117 D CA 1.075 55.160 54.000 0.142 0.000 0.856 117 D CB -0.100 40.730 40.800 0.051 0.000 0.915 117 D HN 0.478 nan 8.370 nan 0.000 0.517 118 T N 1.090 115.768 114.554 0.206 0.000 2.856 118 T HA 0.299 4.649 4.350 0.000 0.000 0.283 118 T C -0.479 174.163 174.700 -0.096 0.000 1.008 118 T CA -0.839 61.302 62.100 0.070 0.000 0.997 118 T CB 2.149 71.032 68.868 0.026 0.000 0.992 118 T HN 0.022 nan 8.240 nan 0.000 0.454 119 L N 4.652 125.722 121.223 -0.254 0.000 2.278 119 L HA 0.525 4.866 4.340 0.000 0.000 0.287 119 L C -1.054 175.732 176.870 -0.140 0.000 1.072 119 L CA -0.227 54.364 54.840 -0.415 0.000 0.819 119 L CB 0.329 42.233 42.059 -0.258 0.000 1.176 119 L HN 0.417 nan 8.230 nan 0.000 0.435 120 V N 5.077 124.914 119.914 -0.130 0.000 2.448 120 V HA 0.379 4.499 4.120 0.000 0.000 0.295 120 V C -0.098 175.988 176.094 -0.015 0.000 1.025 120 V CA -0.897 61.378 62.300 -0.042 0.000 0.859 120 V CB 1.873 33.681 31.823 -0.025 0.000 0.988 120 V HN 0.763 nan 8.190 nan 0.000 0.431 121 N N 4.258 122.982 118.700 0.040 0.000 2.476 121 N HA 0.417 5.157 4.740 0.000 0.000 0.257 121 N C -0.639 174.933 175.510 0.103 0.000 0.970 121 N CA -0.468 52.631 53.050 0.082 0.000 0.938 121 N CB 1.030 39.605 38.487 0.147 0.000 1.144 121 N HN 0.622 nan 8.380 nan 0.000 0.500 122 R N 3.335 123.886 120.500 0.085 0.000 2.387 122 R HA 0.603 4.943 4.340 0.000 0.000 0.314 122 R C -0.573 175.786 176.300 0.098 0.000 0.958 122 R CA -0.604 55.548 56.100 0.086 0.000 0.846 122 R CB 1.257 31.592 30.300 0.058 0.000 1.147 122 R HN 0.531 nan 8.270 nan 0.000 0.447 123 I N 1.025 121.659 120.570 0.106 0.000 2.730 123 I HA 0.400 4.570 4.170 0.000 0.000 0.298 123 I C -0.094 176.052 176.117 0.049 0.000 1.089 123 I CA -0.721 60.637 61.300 0.096 0.000 1.041 123 I CB 2.282 40.368 38.000 0.143 0.000 1.235 123 I HN 0.589 nan 8.210 nan 0.000 0.423 124 E N 5.500 125.715 120.200 0.024 0.000 2.187 124 E HA 0.784 5.134 4.350 0.000 0.000 0.268 124 E C -1.527 175.048 176.600 -0.042 0.000 0.896 124 E CA -0.691 55.696 56.400 -0.021 0.000 0.766 124 E CB 2.380 32.072 29.700 -0.013 0.000 1.142 124 E HN 0.682 nan 8.360 nan 0.000 0.408 125 L N 0.532 121.689 121.223 -0.111 0.000 2.406 125 L HA 0.865 5.205 4.340 0.000 0.000 0.272 125 L C -0.228 176.554 176.870 -0.147 0.000 0.980 125 L CA -0.565 54.193 54.840 -0.137 0.000 0.831 125 L CB 1.694 43.619 42.059 -0.224 0.000 1.253 125 L HN 0.650 nan 8.230 nan 0.000 0.406 126 K N 3.279 123.642 120.400 -0.062 0.000 2.358 126 K HA 0.812 5.132 4.320 0.000 0.000 0.260 126 K C -0.326 176.338 176.600 0.107 0.000 0.956 126 K CA -0.055 56.228 56.287 -0.006 0.000 0.834 126 K CB 1.717 34.220 32.500 0.005 0.000 1.102 126 K HN 0.868 nan 8.250 nan 0.000 0.431 127 G N 0.096 108.996 108.800 0.166 0.000 2.478 127 G HA2 0.768 4.728 3.960 0.000 0.000 0.317 127 G HA3 0.768 4.728 3.960 0.000 0.000 0.317 127 G C -0.497 174.655 174.900 0.420 0.000 1.259 127 G CA 0.220 45.596 45.100 0.459 0.000 0.933 127 G HN 1.525 nan 8.290 nan 0.000 0.478 128 I N -0.254 120.586 120.570 0.449 0.000 2.892 128 I HA 0.729 4.900 4.170 0.000 0.000 0.306 128 I C 0.745 176.929 176.117 0.111 0.000 1.078 128 I CA -0.227 61.218 61.300 0.241 0.000 1.032 128 I CB 1.374 39.436 38.000 0.104 0.000 1.229 128 I HN 0.915 nan 8.210 nan 0.000 0.435 129 D N 1.413 121.852 120.400 0.065 0.000 2.911 129 D HA -0.161 4.479 4.640 0.000 0.000 0.227 129 D C -0.217 175.984 176.300 -0.166 0.000 1.164 129 D CA 1.610 55.579 54.000 -0.052 0.000 0.782 129 D CB -2.061 38.685 40.800 -0.090 0.000 1.094 129 D HN 0.901 nan 8.370 nan 0.000 0.425 130 F N 0.314 120.274 119.950 0.016 0.000 2.406 130 F HA 0.386 4.914 4.527 0.000 0.000 0.327 130 F C 1.393 177.183 175.800 -0.017 0.000 1.153 130 F CA -0.367 57.620 58.000 -0.021 0.000 1.218 130 F CB 0.782 39.749 39.000 -0.056 0.000 1.215 130 F HN -0.254 nan 8.300 nan 0.000 0.570 131 K N 0.706 121.180 120.400 0.123 0.000 2.240 131 K HA 0.420 4.740 4.320 0.000 0.000 0.271 131 K C 0.914 177.552 176.600 0.064 0.000 1.018 131 K CA 0.072 56.397 56.287 0.064 0.000 0.874 131 K CB 0.785 33.299 32.500 0.024 0.000 1.098 131 K HN 0.754 nan 8.250 nan 0.000 0.458 132 E N 0.743 120.977 120.200 0.057 0.000 2.233 132 E HA -0.257 4.093 4.350 0.000 0.000 0.199 132 E C 1.340 177.949 176.600 0.015 0.000 1.004 132 E CA 2.341 58.766 56.400 0.043 0.000 0.819 132 E CB -0.779 28.950 29.700 0.047 0.000 0.738 132 E HN 0.827 nan 8.360 nan 0.000 0.478 133 D N -2.931 117.477 120.400 0.013 0.000 2.398 133 D HA 0.384 5.024 4.640 0.000 0.000 0.210 133 D C 1.305 177.603 176.300 -0.003 0.000 1.094 133 D CA 0.189 54.192 54.000 0.004 0.000 0.839 133 D CB 0.051 40.856 40.800 0.009 0.000 0.963 133 D HN 0.690 nan 8.370 nan 0.000 0.506 134 G N 0.521 109.320 108.800 -0.003 0.000 2.583 134 G HA2 0.038 3.998 3.960 0.000 0.000 0.275 134 G HA3 0.038 3.998 3.960 0.000 0.000 0.275 134 G C 0.847 175.725 174.900 -0.038 0.000 1.342 134 G CA -0.272 44.824 45.100 -0.007 0.000 1.030 134 G HN 0.190 nan 8.290 nan 0.000 0.520 135 N N -0.765 117.911 118.700 -0.039 0.000 2.459 135 N HA -0.059 4.681 4.740 0.000 0.000 0.181 135 N C 2.060 177.473 175.510 -0.161 0.000 1.046 135 N CA 0.555 53.566 53.050 -0.065 0.000 0.904 135 N CB 0.103 38.575 38.487 -0.024 0.000 0.964 135 N HN 0.410 nan 8.380 nan 0.000 0.444 136 I N 1.023 121.472 120.570 -0.203 0.000 2.201 136 I HA -0.134 4.037 4.170 0.000 0.000 0.233 136 I C 2.122 177.959 176.117 -0.468 0.000 1.067 136 I CA 0.715 61.788 61.300 -0.379 0.000 1.354 136 I CB -0.418 37.273 38.000 -0.515 0.000 1.108 136 I HN -0.079 nan 8.210 nan 0.000 0.411 137 L N 0.662 121.691 121.223 -0.324 0.000 2.353 137 L HA -0.077 4.263 4.340 0.000 0.000 0.220 137 L C 2.337 179.022 176.870 -0.309 0.000 1.133 137 L CA 1.016 55.648 54.840 -0.346 0.000 0.798 137 L CB -0.969 40.999 42.059 -0.151 0.000 0.922 137 L HN 0.427 nan 8.230 nan 0.000 0.445 138 G N -2.494 106.177 108.800 -0.215 0.000 2.572 138 G HA2 -0.150 3.811 3.960 0.000 0.000 0.216 138 G HA3 -0.150 3.811 3.960 0.000 0.000 0.216 138 G C 0.499 175.374 174.900 -0.042 0.000 1.133 138 G CA -0.090 44.955 45.100 -0.092 0.000 0.791 138 G HN 0.564 nan 8.290 nan 0.000 0.538 139 H N -0.666 118.343 119.070 -0.101 0.000 2.770 139 H HA -0.110 4.446 4.556 0.000 0.000 0.309 139 H C 1.169 176.472 175.328 -0.042 0.000 1.206 139 H CA 1.325 57.322 56.048 -0.085 0.000 1.147 139 H CB -1.305 28.405 29.762 -0.087 0.000 1.422 139 H HN 0.480 nan 8.280 nan 0.000 0.420 140 K N 0.272 120.674 120.400 0.003 0.000 2.393 140 K HA 0.205 4.525 4.320 0.000 0.000 0.193 140 K C 0.969 177.592 176.600 0.038 0.000 1.026 140 K CA 0.147 56.448 56.287 0.022 0.000 1.064 140 K CB 0.736 33.239 32.500 0.004 0.000 0.833 140 K HN 0.163 nan 8.250 nan 0.000 0.521 141 L N 2.001 123.247 121.223 0.038 0.000 2.357 141 L HA 0.181 4.522 4.340 0.000 0.000 0.273 141 L C 0.393 177.335 176.870 0.119 0.000 1.080 141 L CA -0.719 54.161 54.840 0.067 0.000 0.803 141 L CB 0.849 42.926 42.059 0.030 0.000 1.174 141 L HN 0.075 nan 8.230 nan 0.000 0.443 142 E N 0.552 120.828 120.200 0.126 0.000 2.408 142 E HA -0.058 4.292 4.350 0.000 0.000 0.259 142 E C -1.044 175.693 176.600 0.230 0.000 1.110 142 E CA -0.238 56.257 56.400 0.158 0.000 0.929 142 E CB 0.492 30.267 29.700 0.125 0.000 0.971 142 E HN 0.396 nan 8.360 nan 0.000 0.438 143 Y N 3.484 123.852 120.300 0.114 0.000 2.736 143 Y HA 0.117 4.667 4.550 0.000 0.000 0.339 143 Y C -0.854 175.132 175.900 0.144 0.000 1.301 143 Y CA -0.296 57.887 58.100 0.138 0.000 1.676 143 Y CB -0.805 37.718 38.460 0.104 0.000 1.725 143 Y HN 0.561 nan 8.280 nan 0.000 0.466 144 N N 0.707 119.421 118.700 0.023 0.000 3.179 144 N HA 0.384 5.125 4.740 0.000 0.000 0.250 144 N C -2.386 173.224 175.510 0.167 0.000 1.507 144 N CA -0.997 52.072 53.050 0.031 0.000 0.883 144 N CB 1.305 39.832 38.487 0.067 0.000 1.435 144 N HN 0.105 nan 8.380 nan 0.000 0.532 145 Y N -0.727 119.577 120.300 0.008 0.000 2.519 145 Y HA 0.500 5.051 4.550 0.000 0.000 0.336 145 Y C -1.289 174.644 175.900 0.054 0.000 1.089 145 Y CA -0.753 57.388 58.100 0.069 0.000 1.025 145 Y CB 1.834 40.330 38.460 0.060 0.000 1.318 145 Y HN 0.618 nan 8.280 nan 0.000 0.452 146 N N 1.428 120.071 118.700 -0.095 0.000 2.478 146 N HA 0.412 5.152 4.740 0.000 0.000 0.275 146 N C -1.079 174.376 175.510 -0.092 0.000 1.221 146 N CA -0.280 52.684 53.050 -0.143 0.000 0.979 146 N CB 1.160 39.431 38.487 -0.360 0.000 1.202 146 N HN 0.514 nan 8.380 nan 0.000 0.564 147 c N 0.387 118.830 118.600 -0.262 0.000 2.539 147 c HA 0.410 4.980 4.570 0.000 0.000 0.392 147 c C 0.171 174.006 174.090 -0.425 0.000 1.269 147 c CA -0.121 56.111 56.329 -0.162 0.000 2.250 147 c CB -0.882 41.452 42.510 -0.294 0.000 2.584 147 c HN 0.653 nan 8.230 nan 0.000 0.589 148 H N 0.249 119.347 119.070 0.047 0.000 2.980 148 H HA 0.402 4.959 4.556 0.000 0.000 0.367 148 H C -0.665 174.697 175.328 0.056 0.000 1.206 148 H CA -0.543 55.518 56.048 0.022 0.000 1.126 148 H CB 0.919 30.680 29.762 -0.002 0.000 1.838 148 H HN 0.534 nan 8.280 nan 0.000 0.552 149 N N 1.253 120.046 118.700 0.156 0.000 2.437 149 N HA 0.212 4.952 4.740 0.000 0.000 0.259 149 N C -0.914 174.508 175.510 -0.147 0.000 0.983 149 N CA -0.369 52.679 53.050 -0.002 0.000 0.937 149 N CB 2.106 40.435 38.487 -0.264 0.000 1.122 149 N HN 0.166 nan 8.380 nan 0.000 0.499 150 V N 3.996 123.784 119.914 -0.210 0.000 2.348 150 V HA 0.196 4.317 4.120 0.000 0.000 0.270 150 V C -0.423 175.583 176.094 -0.147 0.000 1.037 150 V CA -0.583 61.557 62.300 -0.266 0.000 0.872 150 V CB -0.663 30.898 31.823 -0.437 0.000 1.002 150 V HN 0.458 nan 8.190 nan 0.000 0.464 151 Y N 5.454 125.804 120.300 0.084 0.000 2.336 151 Y HA 0.553 5.103 4.550 0.000 0.000 0.335 151 Y C 0.345 176.251 175.900 0.010 0.000 1.046 151 Y CA -0.197 57.932 58.100 0.049 0.000 1.198 151 Y CB 0.769 39.234 38.460 0.009 0.000 1.182 151 Y HN 0.459 nan 8.280 nan 0.000 0.502 152 I N 5.379 125.954 120.570 0.009 0.000 2.530 152 I HA 0.593 4.764 4.170 0.000 0.000 0.297 152 I C -0.470 175.581 176.117 -0.109 0.000 1.011 152 I CA -0.947 60.283 61.300 -0.117 0.000 1.107 152 I CB 1.825 39.626 38.000 -0.331 0.000 1.285 152 I HN 0.638 nan 8.210 nan 0.000 0.436 153 M N 4.028 123.587 119.600 -0.067 0.000 2.471 153 M HA 0.790 5.270 4.480 0.000 0.000 0.284 153 M C -1.460 174.809 176.300 -0.052 0.000 1.203 153 M CA -0.658 54.626 55.300 -0.026 0.000 0.915 153 M CB 1.907 34.515 32.600 0.012 0.000 1.734 153 M HN 0.500 nan 8.290 nan 0.000 0.485 154 A N 0.879 123.686 122.820 -0.022 0.000 2.462 154 A HA 0.515 4.835 4.320 0.000 0.000 0.243 154 A C 0.134 177.687 177.584 -0.052 0.000 1.076 154 A CA 0.541 52.548 52.037 -0.050 0.000 0.773 154 A CB -0.553 18.446 19.000 -0.001 0.000 1.010 154 A HN 1.103 nan 8.150 nan 0.000 0.493 155 D N 1.481 121.831 120.400 -0.083 0.000 2.517 155 D HA 0.517 5.157 4.640 0.000 0.000 0.301 155 D C 1.005 177.280 176.300 -0.041 0.000 1.202 155 D CA 0.419 54.384 54.000 -0.058 0.000 0.910 155 D CB 0.234 nan 40.800 nan 0.000 1.021 155 D HN 0.962 nan 8.370 nan 0.000 0.499 156 K N -0.489 119.900 120.400 -0.017 0.000 2.074 156 K HA -0.088 4.232 4.320 0.000 0.000 0.209 156 K C 2.635 179.238 176.600 0.005 0.000 1.048 156 K CA 2.441 58.727 56.287 -0.001 0.000 0.926 156 K CB -1.478 31.027 32.500 0.010 0.000 0.713 156 K HN 0.855 nan 8.250 nan 0.000 0.444 157 Q N 0.324 120.126 119.800 0.004 0.000 2.135 157 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 157 Q C 2.317 178.324 176.000 0.011 0.000 0.981 157 Q CA 2.215 58.023 55.803 0.008 0.000 0.856 157 Q CB -0.701 28.042 28.738 0.008 0.000 0.902 157 Q HN 0.630 nan 8.270 nan 0.000 0.425 158 K N 0.339 120.741 120.400 0.003 0.000 2.417 158 K HA 0.191 4.511 4.320 0.000 0.000 0.196 158 K C 0.598 177.208 176.600 0.017 0.000 1.023 158 K CA 0.151 56.443 56.287 0.010 0.000 1.122 158 K CB -0.517 31.984 32.500 0.003 0.000 0.850 158 K HN 0.864 nan 8.250 nan 0.000 0.521 159 N N -0.068 118.642 118.700 0.017 0.000 2.721 159 N HA -0.194 4.546 4.740 0.000 0.000 0.249 159 N C -0.057 175.482 175.510 0.050 0.000 1.072 159 N CA 1.072 54.148 53.050 0.043 0.000 0.710 159 N CB -1.144 37.383 38.487 0.068 0.000 0.993 159 N HN 0.592 nan 8.380 nan 0.000 0.547 160 G N -1.103 107.651 108.800 -0.075 0.000 2.976 160 G HA2 0.722 4.682 3.960 0.000 0.000 0.276 160 G HA3 0.722 4.682 3.960 0.000 0.000 0.276 160 G C -0.721 173.879 174.900 -0.498 0.000 1.207 160 G CA -0.299 44.606 45.100 -0.325 0.000 0.803 160 G HN 0.585 nan 8.290 nan 0.000 0.572 161 I N -3.669 116.482 120.570 -0.697 0.000 2.828 161 I HA 0.918 5.089 4.170 0.000 0.000 0.302 161 I C -0.303 175.648 176.117 -0.276 0.000 1.101 161 I CA -1.364 59.632 61.300 -0.507 0.000 1.031 161 I CB 2.033 39.610 38.000 -0.706 0.000 1.231 161 I HN 0.735 nan 8.210 nan 0.000 0.427 162 K N 3.875 124.186 120.400 -0.148 0.000 2.274 162 K HA 0.818 5.139 4.320 0.000 0.000 0.262 162 K C -1.220 175.383 176.600 0.005 0.000 0.961 162 K CA -0.583 55.678 56.287 -0.043 0.000 0.833 162 K CB 1.664 34.159 32.500 -0.009 0.000 1.102 162 K HN 0.556 nan 8.250 nan 0.000 0.436 163 V N 2.946 122.904 119.914 0.072 0.000 2.735 163 V HA 0.606 4.726 4.120 0.000 0.000 0.310 163 V C -0.668 175.530 176.094 0.174 0.000 1.061 163 V CA -1.188 61.209 62.300 0.163 0.000 0.913 163 V CB 1.990 33.961 31.823 0.246 0.000 1.005 163 V HN 1.000 nan 8.190 nan 0.000 0.428 164 N N 3.437 122.284 118.700 0.245 0.000 2.277 164 N HA 0.793 5.533 4.740 0.000 0.000 0.286 164 N C -1.333 174.404 175.510 0.379 0.000 1.140 164 N CA -0.274 52.824 53.050 0.079 0.000 0.799 164 N CB 3.188 41.601 38.487 -0.124 0.000 1.596 164 N HN 0.698 nan 8.380 nan 0.000 0.473 165 F N -1.601 118.300 119.950 -0.081 0.000 2.829 165 F HA 0.452 4.979 4.527 0.000 0.000 0.319 165 F C -1.621 174.125 175.800 -0.090 0.000 1.153 165 F CA -1.114 56.863 58.000 -0.037 0.000 0.912 165 F CB 1.273 40.271 39.000 -0.004 0.000 1.292 165 F HN 0.178 nan 8.300 nan 0.000 0.447 166 K N 2.630 123.047 120.400 0.028 0.000 2.413 166 K HA 0.625 4.946 4.320 0.000 0.000 0.257 166 K C -1.313 175.299 176.600 0.020 0.000 0.946 166 K CA -0.706 55.564 56.287 -0.027 0.000 0.823 166 K CB 1.217 33.716 32.500 -0.002 0.000 1.109 166 K HN 0.657 nan 8.250 nan 0.000 0.427 167 I N 3.862 124.346 120.570 -0.143 0.000 2.472 167 I HA 0.267 4.437 4.170 0.000 0.000 0.290 167 I C 0.254 176.259 176.117 -0.185 0.000 1.016 167 I CA -0.533 60.542 61.300 -0.374 0.000 1.348 167 I CB 1.354 38.981 38.000 -0.622 0.000 1.417 167 I HN 0.552 nan 8.210 nan 0.000 0.521 168 R N 5.026 125.544 120.500 0.030 0.000 2.239 168 R HA 0.333 4.674 4.340 0.000 0.000 0.332 168 R C -0.744 175.468 176.300 -0.145 0.000 0.988 168 R CA -0.601 55.482 56.100 -0.029 0.000 0.859 168 R CB 0.797 31.100 30.300 0.004 0.000 1.148 168 R HN 0.472 nan 8.270 nan 0.000 0.482 169 H N 2.476 121.561 119.070 0.026 0.000 2.690 169 H HA 0.127 4.683 4.556 0.000 0.000 0.289 169 H C -0.219 175.120 175.328 0.020 0.000 1.089 169 H CA -0.535 55.517 56.048 0.006 0.000 1.299 169 H CB 0.673 30.482 29.762 0.079 0.000 1.405 169 H HN 0.500 nan 8.280 nan 0.000 0.463 170 N N 3.951 122.715 118.700 0.107 0.000 2.411 170 N HA 0.016 4.757 4.740 0.000 0.000 0.265 170 N C 0.042 175.608 175.510 0.094 0.000 1.266 170 N CA 0.007 53.102 53.050 0.076 0.000 0.889 170 N CB 0.929 39.447 38.487 0.051 0.000 1.069 170 N HN 0.409 nan 8.380 nan 0.000 0.476 171 I N 1.909 122.525 120.570 0.076 0.000 2.428 171 I HA 0.010 4.180 4.170 0.000 0.000 0.289 171 I C 1.595 177.745 176.117 0.056 0.000 1.019 171 I CA -0.320 61.020 61.300 0.066 0.000 1.351 171 I CB 1.393 39.426 38.000 0.056 0.000 1.412 171 I HN 0.535 nan 8.210 nan 0.000 0.513 172 E N 4.104 124.339 120.200 0.058 0.000 2.070 172 E HA -0.258 4.093 4.350 0.000 0.000 0.197 172 E C 1.864 178.488 176.600 0.040 0.000 1.004 172 E CA 2.252 58.684 56.400 0.053 0.000 0.805 172 E CB -0.328 29.405 29.700 0.055 0.000 0.744 172 E HN 0.806 nan 8.360 nan 0.000 0.451 173 D N -1.896 118.525 120.400 0.035 0.000 2.177 173 D HA -0.149 4.492 4.640 0.000 0.000 0.189 173 D C 1.760 178.076 176.300 0.026 0.000 1.002 173 D CA 2.716 56.733 54.000 0.028 0.000 0.845 173 D CB -0.670 nan 40.800 nan 0.000 0.960 173 D HN 0.422 nan 8.370 nan 0.000 0.447 174 G N -2.960 105.856 108.800 0.028 0.000 4.103 174 G HA2 0.464 4.424 3.960 0.000 0.000 0.163 174 G HA3 0.464 4.424 3.960 0.000 0.000 0.163 174 G C 1.193 176.108 174.900 0.025 0.000 0.840 174 G CA 1.062 46.177 45.100 0.024 0.000 0.905 174 G HN 1.101 nan 8.290 nan 0.000 0.377 175 S N -0.374 115.342 115.700 0.028 0.000 2.298 175 S HA 0.793 5.263 4.470 0.000 0.000 0.245 175 S C 0.023 174.646 174.600 0.038 0.000 1.230 175 S CA 0.419 58.636 58.200 0.028 0.000 1.009 175 S CB 0.357 63.572 63.200 0.025 0.000 1.019 175 S HN 0.865 nan 8.310 nan 0.000 0.459 176 V N 1.235 121.175 119.914 0.044 0.000 2.686 176 V HA 0.490 4.610 4.120 0.000 0.000 0.306 176 V C -1.066 175.081 176.094 0.087 0.000 1.065 176 V CA -0.526 61.810 62.300 0.061 0.000 0.894 176 V CB 1.663 33.509 31.823 0.038 0.000 1.004 176 V HN 0.830 nan 8.190 nan 0.000 0.424 177 Q N 4.183 124.067 119.800 0.141 0.000 2.314 177 Q HA 0.635 4.975 4.340 0.000 0.000 0.259 177 Q C -1.438 174.696 176.000 0.224 0.000 0.951 177 Q CA -0.001 55.915 55.803 0.188 0.000 0.909 177 Q CB 1.374 30.250 28.738 0.230 0.000 1.236 177 Q HN 0.687 nan 8.270 nan 0.000 0.444 178 L N 2.627 123.950 121.223 0.167 0.000 2.343 178 L HA 0.850 5.190 4.340 0.000 0.000 0.275 178 L C -0.413 176.538 176.870 0.135 0.000 1.056 178 L CA -0.963 53.945 54.840 0.113 0.000 0.804 178 L CB 1.718 43.811 42.059 0.058 0.000 1.203 178 L HN 0.796 nan 8.230 nan 0.000 0.440 179 A N 1.523 124.366 122.820 0.039 0.000 2.410 179 A HA 0.377 4.698 4.320 0.000 0.000 0.289 179 A C -1.145 176.412 177.584 -0.046 0.000 1.200 179 A CA -0.541 51.408 52.037 -0.147 0.000 0.751 179 A CB 0.720 19.605 19.000 -0.192 0.000 1.161 179 A HN 0.606 nan 8.150 nan 0.000 0.459 180 D N 1.695 122.067 120.400 -0.046 0.000 2.325 180 D HA 0.335 4.975 4.640 0.000 0.000 0.251 180 D C -0.545 175.745 176.300 -0.017 0.000 1.196 180 D CA 0.477 54.489 54.000 0.020 0.000 0.866 180 D CB 0.219 41.095 40.800 0.125 0.000 1.101 180 D HN 0.540 nan 8.370 nan 0.000 0.476 181 H N 2.857 121.604 119.070 -0.538 0.000 2.517 181 H HA 0.290 4.846 4.556 0.000 0.000 0.317 181 H C -0.719 174.159 175.328 -0.750 0.000 1.080 181 H CA -0.173 55.487 56.048 -0.646 0.000 1.301 181 H CB 0.446 29.412 29.762 -1.328 0.000 1.425 181 H HN 0.330 nan 8.280 nan 0.000 0.471 182 Y N 1.956 122.223 120.300 -0.055 0.000 2.328 182 Y HA 0.279 4.830 4.550 0.000 0.000 0.333 182 Y C 0.180 176.098 175.900 0.030 0.000 0.958 182 Y CA -0.581 57.530 58.100 0.019 0.000 1.167 182 Y CB 1.370 39.889 38.460 0.098 0.000 1.151 182 Y HN 0.554 nan 8.280 nan 0.000 0.470 183 Q N 2.049 121.931 119.800 0.137 0.000 2.397 183 Q HA 0.644 4.984 4.340 0.000 0.000 0.275 183 Q C -1.762 174.314 176.000 0.126 0.000 1.090 183 Q CA -0.764 55.133 55.803 0.156 0.000 0.809 183 Q CB 2.646 31.515 28.738 0.219 0.000 1.362 183 Q HN 0.499 nan 8.270 nan 0.000 0.431 184 Q N 2.334 122.202 119.800 0.114 0.000 2.331 184 Q HA 0.519 4.860 4.340 0.000 0.000 0.272 184 Q C -2.081 173.955 176.000 0.059 0.000 1.062 184 Q CA -0.613 55.225 55.803 0.059 0.000 0.806 184 Q CB 2.147 30.920 28.738 0.058 0.000 1.312 184 Q HN 0.884 nan 8.270 nan 0.000 0.431 185 N N 0.955 119.628 118.700 -0.046 0.000 2.314 185 N HA 0.721 5.461 4.740 0.000 0.000 0.294 185 N C -1.531 173.943 175.510 -0.061 0.000 1.029 185 N CA -0.448 52.581 53.050 -0.034 0.000 0.845 185 N CB 2.472 40.855 38.487 -0.173 0.000 1.321 185 N HN 0.643 nan 8.380 nan 0.000 0.481 186 T N 0.345 115.005 114.554 0.178 0.000 2.881 186 T HA 0.510 4.861 4.350 0.000 0.000 0.290 186 T C -2.910 172.010 174.700 0.366 0.000 1.000 186 T CA -1.548 60.687 62.100 0.224 0.000 0.978 186 T CB 2.090 71.050 68.868 0.153 0.000 0.997 186 T HN 0.239 nan 8.240 nan 0.000 0.443 187 P HA 0.309 nan 4.420 nan 0.000 0.271 187 P C 0.380 177.797 177.300 0.195 0.000 1.216 187 P CA -0.324 62.949 63.100 0.287 0.000 0.776 187 P CB 1.028 32.849 31.700 0.202 0.000 0.881 188 I N 1.153 121.825 120.570 0.169 0.000 2.400 188 I HA 0.017 4.188 4.170 0.000 0.000 0.248 188 I C 1.673 177.842 176.117 0.086 0.000 1.109 188 I CA 0.798 62.169 61.300 0.120 0.000 1.425 188 I CB -0.526 37.535 38.000 0.102 0.000 1.094 188 I HN 0.435 nan 8.210 nan 0.000 0.425 189 G N -0.087 108.759 108.800 0.076 0.000 2.634 189 G HA2 -0.025 3.935 3.960 0.000 0.000 0.255 189 G HA3 -0.025 3.935 3.960 0.000 0.000 0.255 189 G C 0.106 175.037 174.900 0.052 0.000 1.205 189 G CA -0.207 44.925 45.100 0.053 0.000 0.884 189 G HN 0.109 nan 8.290 nan 0.000 0.549 190 D N -0.725 119.698 120.400 0.038 0.000 2.340 190 D HA 0.194 4.834 4.640 0.000 0.000 0.220 190 D C 1.632 177.948 176.300 0.028 0.000 1.039 190 D CA 0.343 54.363 54.000 0.034 0.000 0.866 190 D CB 0.382 41.198 40.800 0.027 0.000 0.913 190 D HN 0.708 nan 8.370 nan 0.000 0.523 191 G N 1.671 110.486 108.800 0.024 0.000 2.614 191 G HA2 0.352 4.313 3.960 0.000 0.000 0.239 191 G HA3 0.352 4.313 3.960 0.000 0.000 0.239 191 G C -2.430 172.480 174.900 0.016 0.000 1.240 191 G CA -0.771 44.337 45.100 0.013 0.000 0.842 191 G HN 0.149 nan 8.290 nan 0.000 0.584 192 P HA 0.334 nan 4.420 nan 0.000 0.287 192 P C -0.019 177.278 177.300 -0.004 0.000 1.281 192 P CA -0.382 62.723 63.100 0.010 0.000 0.781 192 P CB 1.356 33.057 31.700 0.002 0.000 0.903 193 V N 1.330 121.253 119.914 0.015 0.000 3.096 193 V HA 0.518 4.638 4.120 0.000 0.000 0.319 193 V C -0.400 175.712 176.094 0.029 0.000 1.103 193 V CA -1.196 61.099 62.300 -0.008 0.000 1.016 193 V CB 1.531 33.380 31.823 0.042 0.000 1.090 193 V HN 0.094 nan 8.190 nan 0.000 0.449 194 L N 2.815 124.043 121.223 0.009 0.000 2.278 194 L HA 0.461 4.801 4.340 0.000 0.000 0.287 194 L C -0.081 176.859 176.870 0.116 0.000 1.072 194 L CA -0.170 54.679 54.840 0.014 0.000 0.819 194 L CB 0.391 42.408 42.059 -0.071 0.000 1.176 194 L HN 0.569 nan 8.230 nan 0.000 0.435 195 L N 7.144 128.416 121.223 0.081 0.000 2.270 195 L HA 0.370 4.711 4.340 0.000 0.000 0.286 195 L C -1.785 175.155 176.870 0.116 0.000 1.059 195 L CA -1.664 53.224 54.840 0.080 0.000 0.839 195 L CB 0.901 42.991 42.059 0.051 0.000 1.221 195 L HN 0.435 nan 8.230 nan 0.000 0.431 196 P HA 0.204 nan 4.420 nan 0.000 0.276 196 P C -0.790 176.719 177.300 0.347 0.000 1.252 196 P CA -0.519 62.843 63.100 0.437 0.000 0.802 196 P CB 1.097 33.090 31.700 0.487 0.000 1.035 197 D N 0.138 120.749 120.400 0.352 0.000 2.398 197 D HA 0.150 4.791 4.640 0.000 0.000 0.247 197 D C 0.211 176.612 176.300 0.169 0.000 1.227 197 D CA 0.012 54.087 54.000 0.124 0.000 0.980 197 D CB -0.080 40.704 40.800 -0.028 0.000 1.106 197 D HN 0.272 nan 8.370 nan 0.000 0.493 198 N N 0.771 119.545 118.700 0.124 0.000 2.492 198 N HA 0.159 4.900 4.740 0.000 0.000 0.260 198 N C 0.074 175.712 175.510 0.213 0.000 1.215 198 N CA 0.410 53.538 53.050 0.130 0.000 0.923 198 N CB 0.360 38.914 38.487 0.113 0.000 1.092 198 N HN 0.450 nan 8.380 nan 0.000 0.448 199 H N -1.058 118.078 119.070 0.108 0.000 3.012 199 H HA 0.307 4.863 4.556 0.000 0.000 0.258 199 H C -1.436 174.007 175.328 0.192 0.000 1.530 199 H CA -0.845 55.265 56.048 0.104 0.000 1.187 199 H CB 0.620 30.348 29.762 -0.058 0.000 1.907 199 H HN 0.576 nan 8.280 nan 0.000 0.695 200 Y N -0.531 119.746 120.300 -0.039 0.000 2.656 200 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 200 Y C -2.057 173.746 175.900 -0.161 0.000 1.179 200 Y CA -1.441 56.501 58.100 -0.264 0.000 1.050 200 Y CB 1.382 39.468 38.460 -0.624 0.000 1.308 200 Y HN 0.524 nan 8.280 nan 0.000 0.456 201 L N 2.956 124.135 121.223 -0.074 0.000 2.287 201 L HA 0.530 4.870 4.340 0.000 0.000 0.287 201 L C -0.659 176.151 176.870 -0.100 0.000 1.022 201 L CA -0.926 53.812 54.840 -0.171 0.000 0.814 201 L CB 1.617 43.595 42.059 -0.135 0.000 1.217 201 L HN 0.591 nan 8.230 nan 0.000 0.420 202 K N 2.392 122.660 120.400 -0.220 0.000 2.285 202 K HA 0.332 4.652 4.320 0.000 0.000 0.286 202 K C -0.053 176.503 176.600 -0.073 0.000 1.072 202 K CA -0.124 56.052 56.287 -0.184 0.000 0.913 202 K CB 1.209 33.277 32.500 -0.720 0.000 1.067 202 K HN 0.579 nan 8.250 nan 0.000 0.479 203 T N 1.395 116.027 114.554 0.131 0.000 2.876 203 T HA 0.530 4.881 4.350 0.000 0.000 0.289 203 T C -0.769 174.070 174.700 0.231 0.000 1.014 203 T CA -0.600 61.571 62.100 0.119 0.000 0.986 203 T CB 0.669 69.541 68.868 0.006 0.000 1.021 203 T HN 0.604 nan 8.240 nan 0.000 0.458 204 c N 2.956 121.664 118.600 0.182 0.000 2.626 204 c HA 0.902 5.472 4.570 0.000 0.000 0.310 204 c C -0.390 173.779 174.090 0.131 0.000 1.191 204 c CA -0.695 55.740 56.329 0.178 0.000 1.517 204 c CB 1.554 44.158 42.510 0.157 0.000 2.102 204 c HN 1.026 nan 8.230 nan 0.000 0.479 205 S N 0.865 116.660 115.700 0.158 0.000 2.541 205 S HA 0.838 5.308 4.470 0.000 0.000 0.280 205 S C -0.791 173.861 174.600 0.086 0.000 1.112 205 S CA -0.463 57.781 58.200 0.072 0.000 0.925 205 S CB 1.765 64.916 63.200 -0.082 0.000 1.067 205 S HN 1.110 nan 8.310 nan 0.000 0.479 206 A N 3.082 125.922 122.820 0.034 0.000 2.304 206 A HA 0.767 5.087 4.320 0.000 0.000 0.314 206 A C -0.655 176.918 177.584 -0.018 0.000 1.187 206 A CA -0.673 51.380 52.037 0.027 0.000 0.810 206 A CB 0.246 19.265 19.000 0.032 0.000 1.183 206 A HN 0.787 nan 8.150 nan 0.000 0.487 207 L N 2.545 123.724 121.223 -0.074 0.000 2.322 207 L HA 0.743 5.083 4.340 0.000 0.000 0.279 207 L C 0.658 177.504 176.870 -0.040 0.000 1.036 207 L CA -0.360 54.366 54.840 -0.190 0.000 0.807 207 L CB 1.616 43.297 42.059 -0.630 0.000 1.226 207 L HN 0.864 nan 8.230 nan 0.000 0.433 208 S N 1.704 117.458 115.700 0.089 0.000 2.776 208 S HA 0.775 5.245 4.470 0.000 0.000 0.292 208 S C -1.122 173.610 174.600 0.220 0.000 1.187 208 S CA -0.936 57.401 58.200 0.228 0.000 0.834 208 S CB 2.527 65.806 63.200 0.132 0.000 1.199 208 S HN 0.481 nan 8.310 nan 0.000 0.514 209 K N 0.649 121.129 120.400 0.135 0.000 2.422 209 K HA 0.574 4.895 4.320 0.000 0.000 0.251 209 K C -2.002 174.737 176.600 0.232 0.000 0.933 209 K CA -0.459 55.877 56.287 0.080 0.000 0.798 209 K CB 1.810 34.252 32.500 -0.097 0.000 1.238 209 K HN 0.710 nan 8.250 nan 0.000 0.428 210 D N 3.273 123.977 120.400 0.507 0.000 2.280 210 D HA 0.233 4.873 4.640 0.000 0.000 0.243 210 D C -1.712 174.642 176.300 0.091 0.000 1.129 210 D CA -2.338 51.742 54.000 0.135 0.000 0.848 210 D CB 1.451 42.212 40.800 -0.065 0.000 1.107 210 D HN 0.172 nan 8.370 nan 0.000 0.471 211 P HA -0.053 nan 4.420 nan 0.000 0.223 211 P C 0.333 177.635 177.300 0.004 0.000 1.151 211 P CA 0.918 64.037 63.100 0.032 0.000 0.787 211 P CB 0.255 31.966 31.700 0.019 0.000 0.788 212 N N -0.801 117.884 118.700 -0.026 0.000 2.422 212 N HA -0.036 4.704 4.740 0.000 0.000 0.181 212 N C 0.445 175.911 175.510 -0.073 0.000 1.080 212 N CA 0.030 53.054 53.050 -0.043 0.000 0.893 212 N CB -0.139 38.321 38.487 -0.046 0.000 0.973 212 N HN 0.070 nan 8.380 nan 0.000 0.456 213 E N 1.123 121.245 120.200 -0.129 0.000 2.129 213 E HA 0.201 4.552 4.350 0.000 0.000 0.283 213 E C 0.717 177.274 176.600 -0.071 0.000 1.080 213 E CA -0.046 56.219 56.400 -0.225 0.000 0.867 213 E CB 0.663 29.923 29.700 -0.734 0.000 1.056 213 E HN 0.198 nan 8.360 nan 0.000 0.404 214 K N 4.725 125.104 120.400 -0.036 0.000 2.365 214 K HA 0.095 4.416 4.320 0.000 0.000 0.197 214 K C 0.880 177.517 176.600 0.061 0.000 1.042 214 K CA 0.754 57.053 56.287 0.020 0.000 0.987 214 K CB -0.327 32.178 32.500 0.008 0.000 0.779 214 K HN 0.472 nan 8.250 nan 0.000 0.484 215 R N 0.919 121.454 120.500 0.058 0.000 2.649 215 R HA 0.186 4.526 4.340 0.000 0.000 0.270 215 R C -0.713 175.750 176.300 0.271 0.000 1.105 215 R CA -0.713 55.460 56.100 0.122 0.000 1.193 215 R CB 0.373 30.725 30.300 0.088 0.000 1.120 215 R HN 0.260 nan 8.270 nan 0.000 0.561 216 D N 1.719 122.287 120.400 0.280 0.000 2.358 216 D HA 0.029 4.669 4.640 0.000 0.000 0.258 216 D C -0.495 176.170 176.300 0.608 0.000 1.223 216 D CA 0.493 54.735 54.000 0.404 0.000 0.886 216 D CB 0.252 41.253 40.800 0.334 0.000 1.120 216 D HN 0.511 nan 8.370 nan 0.000 0.482 217 H N 1.477 120.694 119.070 0.244 0.000 2.942 217 H HA 0.597 5.153 4.556 0.000 0.000 0.316 217 H C -1.511 173.293 175.328 -0.873 0.000 1.323 217 H CA -1.179 54.755 56.048 -0.190 0.000 1.144 217 H CB 1.114 30.807 29.762 -0.115 0.000 1.866 217 H HN 0.401 nan 8.280 nan 0.000 0.545 218 M N 1.830 120.920 119.600 -0.849 0.000 2.322 218 M HA 0.419 4.899 4.480 0.000 0.000 0.285 218 M C -2.202 174.054 176.300 -0.073 0.000 1.119 218 M CA -0.683 54.222 55.300 -0.658 0.000 0.953 218 M CB 2.080 34.119 32.600 -0.936 0.000 1.701 218 M HN 0.363 nan 8.290 nan 0.000 0.479 219 V N 5.216 125.139 119.914 0.015 0.000 2.370 219 V HA 0.578 4.698 4.120 0.000 0.000 0.279 219 V C -0.941 175.187 176.094 0.058 0.000 1.029 219 V CA -0.683 61.647 62.300 0.050 0.000 0.870 219 V CB 1.381 33.242 31.823 0.063 0.000 0.984 219 V HN 0.752 nan 8.190 nan 0.000 0.451 220 L N 6.135 127.406 121.223 0.080 0.000 2.376 220 L HA 0.846 5.186 4.340 0.000 0.000 0.275 220 L C -0.429 176.460 176.870 0.032 0.000 0.987 220 L CA -0.168 54.721 54.840 0.080 0.000 0.828 220 L CB 1.397 43.594 42.059 0.230 0.000 1.249 220 L HN 0.624 nan 8.230 nan 0.000 0.409 221 L N 3.497 124.729 121.223 0.015 0.000 2.280 221 L HA 0.893 5.233 4.340 0.000 0.000 0.287 221 L C -0.355 176.524 176.870 0.015 0.000 1.023 221 L CA -0.423 54.423 54.840 0.009 0.000 0.819 221 L CB 1.084 43.151 42.059 0.013 0.000 1.212 221 L HN 0.822 nan 8.230 nan 0.000 0.420 222 E N 2.061 122.270 120.200 0.014 0.000 2.293 222 E HA 0.736 5.086 4.350 0.000 0.000 0.270 222 E C -1.195 175.423 176.600 0.031 0.000 0.879 222 E CA -0.849 55.563 56.400 0.021 0.000 0.756 222 E CB 1.902 31.609 29.700 0.010 0.000 1.208 222 E HN 0.743 nan 8.360 nan 0.000 0.428 223 R N 2.238 122.762 120.500 0.040 0.000 2.599 223 R HA 0.562 4.902 4.340 0.000 0.000 0.295 223 R C -1.429 174.882 176.300 0.017 0.000 0.963 223 R CA -0.845 55.277 56.100 0.036 0.000 0.883 223 R CB 2.039 32.362 30.300 0.038 0.000 1.171 223 R HN 0.337 nan 8.270 nan 0.000 0.450 224 V N 1.669 121.580 119.914 -0.005 0.000 2.623 224 V HA 0.407 4.528 4.120 0.000 0.000 0.304 224 V C -0.193 175.834 176.094 -0.111 0.000 1.054 224 V CA -0.868 61.399 62.300 -0.056 0.000 0.882 224 V CB 1.994 33.787 31.823 -0.051 0.000 1.002 224 V HN 0.925 nan 8.190 nan 0.000 0.424 225 T N 1.583 116.021 114.554 -0.194 0.000 2.840 225 T HA 0.823 5.173 4.350 0.000 0.000 0.287 225 T C -0.117 174.350 174.700 -0.389 0.000 0.991 225 T CA -0.167 61.772 62.100 -0.268 0.000 0.964 225 T CB 1.639 70.355 68.868 -0.253 0.000 0.954 225 T HN 1.179 nan 8.240 nan 0.000 0.438 226 A N 2.838 125.351 122.820 -0.512 0.000 2.407 226 A HA 0.866 5.186 4.320 0.000 0.000 0.248 226 A C 0.665 177.920 177.584 -0.549 0.000 1.082 226 A CA 0.039 51.686 52.037 -0.650 0.000 0.785 226 A CB -0.199 18.060 19.000 -1.235 0.000 1.020 226 A HN 1.924 nan 8.150 nan 0.000 0.489 227 A N -0.332 122.132 122.820 -0.594 0.000 2.588 227 A HA 0.767 5.087 4.320 0.000 0.000 0.309 227 A C 0.650 177.888 177.584 -0.576 0.000 1.173 227 A CA 0.067 51.752 52.037 -0.586 0.000 0.631 227 A CB -0.348 18.251 19.000 -0.669 0.000 1.364 227 A HN 2.644 nan 8.150 nan 0.000 0.526 228 G N -1.489 107.079 108.800 -0.386 0.000 2.157 228 G HA2 -0.153 3.808 3.960 0.000 0.000 0.239 228 G HA3 -0.153 3.808 3.960 0.000 0.000 0.239 228 G C 0.544 175.482 174.900 0.064 0.000 0.982 228 G CA 0.662 45.753 45.100 -0.016 0.000 0.650 228 G HN 0.964 nan 8.290 nan 0.000 0.527 229 I N -0.709 119.873 120.570 0.020 0.000 3.518 229 I HA 0.230 4.400 4.170 0.000 0.000 0.260 229 I C 0.857 177.024 176.117 0.084 0.000 1.148 229 I CA 1.010 62.346 61.300 0.061 0.000 1.440 229 I CB 0.827 38.853 38.000 0.045 0.000 1.485 229 I HN 0.117 nan 8.210 nan 0.000 0.456 230 T N 0.357 114.981 114.554 0.116 0.000 2.900 230 T HA 0.270 4.621 4.350 0.000 0.000 0.295 230 T C -0.826 173.903 174.700 0.047 0.000 1.044 230 T CA -0.364 61.757 62.100 0.035 0.000 0.995 230 T CB 2.028 70.787 68.868 -0.181 0.000 1.072 230 T HN 0.126 nan 8.240 nan 0.000 0.473 231 H N 1.063 120.115 119.070 -0.031 0.000 2.646 231 H HA 0.582 5.138 4.556 0.000 0.000 0.325 231 H C -0.117 175.192 175.328 -0.031 0.000 1.075 231 H CA 0.058 56.091 56.048 -0.024 0.000 1.421 231 H CB 0.732 30.484 29.762 -0.017 0.000 1.461 231 H HN 0.821 nan 8.280 nan 0.000 0.525 232 G N 3.459 111.782 108.800 -0.794 0.000 2.642 232 G HA2 0.298 4.258 3.960 0.000 0.000 0.293 232 G HA3 0.298 4.258 3.960 0.000 0.000 0.293 232 G C 0.476 174.951 174.900 -0.708 0.000 1.341 232 G CA -0.679 44.070 45.100 -0.584 0.000 0.916 232 G HN 0.682 nan 8.290 nan 0.000 0.474 233 M N -0.210 119.192 119.600 -0.330 0.000 2.506 233 M HA 0.018 4.498 4.480 0.000 0.000 0.260 233 M C 1.678 177.901 176.300 -0.128 0.000 1.104 233 M CA 0.577 55.781 55.300 -0.161 0.000 1.112 233 M CB 0.253 32.815 32.600 -0.064 0.000 1.401 233 M HN 0.497 nan 8.290 nan 0.000 0.473 234 D N 0.735 121.045 120.400 -0.150 0.000 2.363 234 D HA 0.001 4.641 4.640 0.000 0.000 0.226 234 D C 0.163 176.373 176.300 -0.149 0.000 1.020 234 D CA 0.141 54.065 54.000 -0.126 0.000 0.892 234 D CB -0.102 40.627 40.800 -0.120 0.000 0.900 234 D HN 0.525 nan 8.370 nan 0.000 0.531 235 E N -0.090 120.002 120.200 -0.180 0.000 2.415 235 E HA 0.077 4.427 4.350 0.000 0.000 0.262 235 E C 1.126 177.612 176.600 -0.191 0.000 1.038 235 E CA -0.484 55.791 56.400 -0.209 0.000 0.921 235 E CB 1.088 30.644 29.700 -0.239 0.000 0.950 235 E HN 0.091 nan 8.360 nan 0.000 0.438 236 L N 3.723 124.781 121.223 -0.276 0.000 2.042 236 L HA -0.157 4.183 4.340 0.000 0.000 0.210 236 L C 0.178 177.011 176.870 -0.061 0.000 1.076 236 L CA 1.909 56.633 54.840 -0.193 0.000 0.749 236 L CB -0.246 41.682 42.059 -0.219 0.000 0.893 236 L HN 0.638 nan 8.230 nan 0.000 0.432 237 Y N -4.597 115.692 120.300 -0.018 0.000 2.900 237 Y HA 0.736 5.286 4.550 0.000 0.000 0.318 237 Y C -0.149 175.763 175.900 0.020 0.000 1.457 237 Y CA -1.209 56.892 58.100 0.000 0.000 1.082 237 Y CB -0.136 38.324 38.460 0.001 0.000 1.419 237 Y HN -0.279 nan 8.280 nan 0.000 0.459 238 K N 0.000 120.622 120.400 0.369 0.000 2.780 238 K HA 0.000 4.320 4.320 0.000 0.000 0.191 238 K CA 0.000 56.441 56.287 0.256 0.000 0.838 238 K CB 0.000 32.597 32.500 0.161 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543