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 3fdu_1_B DATA FIRST_RESID 9 DATA SEQUENCE LHPHLNANLE GGVLTLAINR PEAKNALYGE LYLWIAKALD EADQNKDVRV DATA SEQUENCE VVLRGAEHDF TAGNDMKDFM XXXXXXXXXP AGQVPPFVLL KSAARLSKPL DATA SEQUENCE IIAVKGVAIG IGVTILLQAD LVFADNTALF QIPFVSLGLS PEGGASQLLV DATA SEQUENCE KQAGYHKAAE LLFTAKKFNA ETALQAGLVN EIVEDAYATA QATAQHLTAL DATA SEQUENCE PLASLKQTKA LMKHDLDQII ECIDHEAEIF MQRVQSPEML E 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.150 176.870 -1.200 0.000 1.165 9 L CA 0.000 54.360 54.840 -0.800 0.000 0.813 9 L CB 0.000 41.836 42.059 -0.372 0.000 0.961 10 H N 0.801 119.649 119.070 -0.371 0.000 3.240 10 H HA 0.367 4.923 4.556 0.000 0.000 0.326 10 H C -2.244 172.973 175.328 -0.186 0.000 1.015 10 H CA -1.262 54.537 56.048 -0.415 0.000 1.504 10 H CB 1.643 30.898 29.762 -0.845 0.000 1.754 10 H HN 0.369 nan 8.280 nan 0.000 0.505 11 P HA -0.103 nan 4.420 nan 0.000 0.231 11 P C 0.707 178.059 177.300 0.087 0.000 1.158 11 P CA 1.053 64.133 63.100 -0.034 0.000 0.763 11 P CB 0.104 31.754 31.700 -0.083 0.000 0.805 12 H N -1.341 117.824 119.070 0.158 0.000 2.551 12 H HA 0.187 4.743 4.556 0.000 0.000 0.266 12 H C 0.295 175.688 175.328 0.108 0.000 0.977 12 H CA -0.351 55.792 56.048 0.159 0.000 1.163 12 H CB 0.297 30.214 29.762 0.259 0.000 1.381 12 H HN 0.017 nan 8.280 nan 0.000 0.581 13 L N 1.782 123.132 121.223 0.212 0.000 2.471 13 L HA 0.243 4.583 4.340 0.000 0.000 0.263 13 L C -1.141 175.774 176.870 0.076 0.000 0.985 13 L CA -0.438 54.479 54.840 0.128 0.000 0.868 13 L CB 1.130 43.275 42.059 0.143 0.000 1.203 13 L HN 0.025 nan 8.230 nan 0.000 0.429 14 N N 3.669 122.398 118.700 0.049 0.000 2.470 14 N HA 0.647 5.387 4.740 0.000 0.000 0.268 14 N C -0.545 174.975 175.510 0.016 0.000 1.136 14 N CA -0.191 52.872 53.050 0.023 0.000 0.961 14 N CB 1.189 39.682 38.487 0.010 0.000 1.067 14 N HN 0.676 nan 8.380 nan 0.000 0.468 15 A N 2.764 125.591 122.820 0.012 0.000 2.365 15 A HA 0.553 4.873 4.320 0.000 0.000 0.318 15 A C -0.662 176.922 177.584 0.000 0.000 1.091 15 A CA -0.735 51.308 52.037 0.009 0.000 0.763 15 A CB 0.898 19.907 19.000 0.016 0.000 1.248 15 A HN 0.876 nan 8.150 nan 0.000 0.442 16 N N 1.316 120.015 118.700 -0.001 0.000 2.493 16 N HA 0.414 5.154 4.740 0.000 0.000 0.279 16 N C -2.246 173.263 175.510 -0.001 0.000 1.082 16 N CA -0.575 52.472 53.050 -0.004 0.000 0.963 16 N CB 1.325 39.808 38.487 -0.007 0.000 1.627 16 N HN 0.536 nan 8.380 nan 0.000 0.499 17 L N 2.342 123.565 121.223 -0.001 0.000 2.294 17 L HA 0.732 5.072 4.340 0.000 0.000 0.283 17 L C -0.639 176.232 176.870 0.001 0.000 1.015 17 L CA 0.113 54.954 54.840 0.002 0.000 0.831 17 L CB 0.713 42.773 42.059 0.003 0.000 1.217 17 L HN 0.753 nan 8.230 nan 0.000 0.420 18 E N 2.719 122.921 120.200 0.002 0.000 2.275 18 E HA 0.538 4.888 4.350 0.000 0.000 0.270 18 E C 0.503 177.106 176.600 0.005 0.000 0.882 18 E CA -0.601 55.801 56.400 0.003 0.000 0.758 18 E CB 1.312 31.013 29.700 0.002 0.000 1.195 18 E HN 1.628 nan 8.360 nan 0.000 0.419 19 G N 0.350 109.153 108.800 0.005 0.000 2.379 19 G HA2 0.133 4.093 3.960 0.000 0.000 0.297 19 G HA3 0.133 4.093 3.960 0.000 0.000 0.297 19 G C 1.521 176.425 174.900 0.006 0.000 1.004 19 G CA 1.873 46.976 45.100 0.006 0.000 0.921 19 G HN 2.395 nan 8.290 nan 0.000 0.511 20 G N -3.317 105.486 108.800 0.005 0.000 2.225 20 G HA2 -0.080 3.880 3.960 0.000 0.000 0.254 20 G HA3 -0.080 3.880 3.960 0.000 0.000 0.254 20 G C 0.396 175.301 174.900 0.008 0.000 0.988 20 G CA 0.453 45.557 45.100 0.005 0.000 0.625 20 G HN 1.645 nan 8.290 nan 0.000 0.527 21 V N 1.874 121.794 119.914 0.009 0.000 2.350 21 V HA 0.638 4.758 4.120 0.000 0.000 0.276 21 V C 0.282 176.382 176.094 0.009 0.000 1.028 21 V CA -0.604 61.703 62.300 0.012 0.000 0.860 21 V CB 1.444 33.276 31.823 0.014 0.000 0.990 21 V HN 0.472 nan 8.190 nan 0.000 0.453 22 L N 5.849 127.079 121.223 0.011 0.000 2.265 22 L HA 0.566 4.906 4.340 0.000 0.000 0.288 22 L C 0.320 177.194 176.870 0.007 0.000 1.058 22 L CA 0.781 55.626 54.840 0.009 0.000 0.809 22 L CB 1.389 43.456 42.059 0.013 0.000 1.179 22 L HN 0.666 nan 8.230 nan 0.000 0.429 23 T N 6.911 121.464 114.554 -0.002 0.000 2.756 23 T HA 0.505 4.855 4.350 0.000 0.000 0.290 23 T C -0.198 174.495 174.700 -0.012 0.000 0.985 23 T CA -0.238 61.853 62.100 -0.015 0.000 0.955 23 T CB 0.437 69.286 68.868 -0.031 0.000 0.930 23 T HN 0.428 nan 8.240 nan 0.000 0.451 24 L N 3.082 124.302 121.223 -0.005 0.000 2.280 24 L HA 0.734 5.074 4.340 0.000 0.000 0.287 24 L C 0.116 176.985 176.870 -0.002 0.000 1.023 24 L CA -0.937 53.908 54.840 0.009 0.000 0.819 24 L CB 1.205 43.283 42.059 0.031 0.000 1.212 24 L HN 0.661 nan 8.230 nan 0.000 0.420 25 A N 5.412 128.228 122.820 -0.008 0.000 2.311 25 A HA 0.644 4.964 4.320 0.000 0.000 0.306 25 A C -0.347 177.241 177.584 0.008 0.000 1.189 25 A CA -0.519 51.505 52.037 -0.023 0.000 0.791 25 A CB 0.573 19.534 19.000 -0.065 0.000 1.172 25 A HN 0.680 nan 8.150 nan 0.000 0.481 26 I N 2.357 122.932 120.570 0.010 0.000 2.598 26 I HA 0.048 4.218 4.170 0.000 0.000 0.284 26 I C 0.330 176.451 176.117 0.008 0.000 1.140 26 I CA 0.116 61.412 61.300 -0.007 0.000 1.420 26 I CB 0.498 38.448 38.000 -0.082 0.000 1.387 26 I HN 0.632 nan 8.210 nan 0.000 0.553 27 N N 6.861 125.588 118.700 0.046 0.000 2.790 27 N HA 0.254 4.994 4.740 0.000 0.000 0.256 27 N C -0.629 174.940 175.510 0.099 0.000 1.409 27 N CA -0.361 52.729 53.050 0.067 0.000 0.799 27 N CB 0.487 39.025 38.487 0.084 0.000 1.170 27 N HN 0.493 nan 8.380 nan 0.000 0.507 28 R N 2.292 122.789 120.500 -0.005 0.000 2.647 28 R HA 0.259 4.599 4.340 0.000 0.000 0.295 28 R C -1.908 174.361 176.300 -0.051 0.000 1.267 28 R CA -1.152 54.891 56.100 -0.096 0.000 1.386 28 R CB 0.877 30.974 30.300 -0.338 0.000 1.309 28 R HN 0.284 nan 8.270 nan 0.000 0.692 29 P HA -0.084 nan 4.420 nan 0.000 0.228 29 P C 1.110 178.418 177.300 0.013 0.000 1.151 29 P CA 1.174 64.283 63.100 0.014 0.000 0.770 29 P CB 0.386 32.106 31.700 0.034 0.000 0.786 30 E N 0.699 120.907 120.200 0.012 0.000 2.150 30 E HA -0.002 4.348 4.350 0.000 0.000 0.193 30 E C 1.905 178.503 176.600 -0.003 0.000 0.985 30 E CA 1.439 57.847 56.400 0.014 0.000 0.814 30 E CB -1.064 28.651 29.700 0.025 0.000 0.752 30 E HN 0.389 nan 8.360 nan 0.000 0.466 31 A N -0.910 121.895 122.820 -0.025 0.000 2.594 31 A HA 0.506 4.826 4.320 0.000 0.000 0.287 31 A C 0.733 178.291 177.584 -0.044 0.000 1.227 31 A CA 0.499 52.517 52.037 -0.033 0.000 0.952 31 A CB -0.199 18.775 19.000 -0.043 0.000 1.161 31 A HN 0.278 nan 8.150 nan 0.000 0.524 32 K N 0.500 120.880 120.400 -0.033 0.000 3.077 32 K HA -0.206 4.114 4.320 0.000 0.000 0.264 32 K C -0.060 176.498 176.600 -0.070 0.000 1.008 32 K CA 0.559 56.826 56.287 -0.034 0.000 0.740 32 K CB -1.434 31.048 32.500 -0.030 0.000 1.273 32 K HN 0.593 nan 8.250 nan 0.000 0.477 33 N N -2.947 115.698 118.700 -0.091 0.000 2.714 33 N HA -0.236 4.504 4.740 0.000 0.000 0.250 33 N C -0.049 175.346 175.510 -0.192 0.000 1.117 33 N CA 1.337 54.298 53.050 -0.149 0.000 0.719 33 N CB -1.243 37.152 38.487 -0.153 0.000 1.081 33 N HN 0.639 nan 8.380 nan 0.000 0.557 34 A N 0.024 122.759 122.820 -0.143 0.000 2.531 34 A HA 0.375 4.695 4.320 0.000 0.000 0.236 34 A C 0.643 178.113 177.584 -0.190 0.000 1.062 34 A CA 0.223 52.178 52.037 -0.136 0.000 0.760 34 A CB 0.315 19.276 19.000 -0.066 0.000 0.995 34 A HN 0.314 nan 8.150 nan 0.000 0.501 35 L N 2.029 123.083 121.223 -0.282 0.000 2.325 35 L HA 0.625 4.965 4.340 0.000 0.000 0.278 35 L C -0.449 176.154 176.870 -0.444 0.000 1.023 35 L CA -0.780 53.710 54.840 -0.583 0.000 0.811 35 L CB 1.330 42.759 42.059 -1.050 0.000 1.249 35 L HN 0.864 nan 8.230 nan 0.000 0.431 36 Y N -0.674 119.341 120.300 -0.475 0.000 2.570 36 Y HA 0.676 5.226 4.550 0.000 0.000 0.345 36 Y C 1.109 176.911 175.900 -0.164 0.000 1.014 36 Y CA -0.857 57.126 58.100 -0.194 0.000 1.063 36 Y CB 0.937 39.325 38.460 -0.119 0.000 1.272 36 Y HN 0.590 nan 8.280 nan 0.000 0.477 37 G N 0.917 109.835 108.800 0.196 0.000 2.808 37 G HA2 -0.343 3.617 3.960 0.000 0.000 0.225 37 G HA3 -0.343 3.617 3.960 0.000 0.000 0.225 37 G C 1.221 176.014 174.900 -0.178 0.000 1.210 37 G CA 1.787 46.959 45.100 0.119 0.000 0.777 37 G HN 0.726 nan 8.290 nan 0.000 0.640 38 E N -0.035 119.973 120.200 -0.321 0.000 2.204 38 E HA -0.035 4.315 4.350 0.000 0.000 0.194 38 E C 2.502 178.129 176.600 -1.622 0.000 0.989 38 E CA 0.517 56.443 56.400 -0.790 0.000 0.824 38 E CB -0.269 29.073 29.700 -0.597 0.000 0.756 38 E HN 0.409 nan 8.360 nan 0.000 0.477 39 L N -0.148 120.169 121.223 -1.510 0.000 2.072 39 L HA -0.127 4.213 4.340 0.000 0.000 0.205 39 L C 1.940 178.389 176.870 -0.702 0.000 1.079 39 L CA 1.465 55.543 54.840 -1.270 0.000 0.752 39 L CB -0.731 40.487 42.059 -1.402 0.000 0.906 39 L HN -0.002 nan 8.230 nan 0.000 0.436 40 Y N -0.142 119.827 120.300 -0.552 0.000 2.102 40 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 40 Y C 2.449 178.183 175.900 -0.276 0.000 1.178 40 Y CA 2.101 60.000 58.100 -0.335 0.000 1.146 40 Y CB -0.773 37.519 38.460 -0.280 0.000 0.968 40 Y HN 0.149 nan 8.280 nan 0.000 0.504 41 L N -2.194 118.909 121.223 -0.200 0.000 2.156 41 L HA -0.211 4.129 4.340 0.000 0.000 0.208 41 L C 2.072 178.921 176.870 -0.036 0.000 1.095 41 L CA 0.587 55.347 54.840 -0.133 0.000 0.770 41 L CB -0.484 41.483 42.059 -0.153 0.000 0.914 41 L HN 0.370 nan 8.230 nan 0.000 0.439 42 W N 0.208 121.426 121.300 -0.137 0.000 2.453 42 W HA -0.005 4.655 4.660 0.000 0.000 0.289 42 W C 2.302 178.755 176.519 -0.109 0.000 1.215 42 W CA 0.297 57.532 57.345 -0.183 0.000 1.297 42 W CB -0.783 28.447 29.460 -0.382 0.000 1.113 42 W HN 0.105 nan 8.180 nan 0.000 0.551 43 I N 0.709 121.341 120.570 0.103 0.000 2.202 43 I HA -0.267 3.903 4.170 0.000 0.000 0.242 43 I C 2.649 178.800 176.117 0.058 0.000 1.091 43 I CA 1.599 62.935 61.300 0.060 0.000 1.368 43 I CB -1.015 36.988 38.000 0.006 0.000 1.058 43 I HN -0.178 nan 8.210 nan 0.000 0.410 44 A N 1.213 124.062 122.820 0.048 0.000 1.892 44 A HA -0.317 4.003 4.320 0.000 0.000 0.218 44 A C 2.614 180.231 177.584 0.054 0.000 1.188 44 A CA 2.952 55.016 52.037 0.045 0.000 0.631 44 A CB -1.038 17.981 19.000 0.032 0.000 0.822 44 A HN 0.394 nan 8.150 nan 0.000 0.447 45 K N -0.708 119.737 120.400 0.075 0.000 2.097 45 K HA 0.237 4.557 4.320 0.000 0.000 0.205 45 K C 2.395 179.036 176.600 0.068 0.000 1.050 45 K CA 1.866 58.200 56.287 0.078 0.000 0.938 45 K CB -1.394 31.173 32.500 0.112 0.000 0.718 45 K HN 0.955 nan 8.250 nan 0.000 0.442 46 A N 0.944 123.808 122.820 0.074 0.000 1.933 46 A HA 0.024 4.344 4.320 0.000 0.000 0.218 46 A C 2.467 180.078 177.584 0.045 0.000 1.175 46 A CA 1.509 53.581 52.037 0.057 0.000 0.628 46 A CB -0.353 18.683 19.000 0.060 0.000 0.814 46 A HN 0.441 nan 8.150 nan 0.000 0.444 47 L N -0.626 120.624 121.223 0.046 0.000 2.056 47 L HA -0.174 4.166 4.340 0.000 0.000 0.207 47 L C 2.117 179.008 176.870 0.034 0.000 1.078 47 L CA 1.338 56.201 54.840 0.039 0.000 0.749 47 L CB -0.701 41.382 42.059 0.040 0.000 0.901 47 L HN 0.287 nan 8.230 nan 0.000 0.433 48 D N 0.213 120.634 120.400 0.036 0.000 2.123 48 D HA -0.203 4.437 4.640 0.000 0.000 0.196 48 D C 2.099 178.416 176.300 0.029 0.000 0.992 48 D CA 1.364 55.383 54.000 0.032 0.000 0.833 48 D CB 0.003 40.823 40.800 0.034 0.000 0.954 48 D HN 0.418 nan 8.370 nan 0.000 0.455 49 E N 0.139 120.358 120.200 0.031 0.000 2.170 49 E HA 0.030 4.380 4.350 0.000 0.000 0.191 49 E C 2.094 178.707 176.600 0.023 0.000 0.981 49 E CA 0.491 56.907 56.400 0.027 0.000 0.830 49 E CB 0.086 29.804 29.700 0.030 0.000 0.775 49 E HN 0.152 nan 8.360 nan 0.000 0.470 50 A N 1.709 124.544 122.820 0.025 0.000 1.883 50 A HA -0.267 4.053 4.320 0.000 0.000 0.217 50 A C 1.934 179.529 177.584 0.018 0.000 1.186 50 A CA 1.937 53.987 52.037 0.021 0.000 0.624 50 A CB -0.483 18.531 19.000 0.023 0.000 0.822 50 A HN 0.143 nan 8.150 nan 0.000 0.444 51 D N -1.051 119.361 120.400 0.019 0.000 2.178 51 D HA -0.102 4.538 4.640 0.000 0.000 0.201 51 D C 1.848 178.157 176.300 0.015 0.000 0.980 51 D CA 0.965 54.975 54.000 0.017 0.000 0.842 51 D CB -0.041 40.769 40.800 0.018 0.000 0.948 51 D HN 0.348 nan 8.370 nan 0.000 0.472 52 Q N -0.190 119.620 119.800 0.016 0.000 2.424 52 Q HA 0.021 4.361 4.340 0.000 0.000 0.204 52 Q C 0.353 176.360 176.000 0.012 0.000 0.933 52 Q CA 0.115 55.926 55.803 0.014 0.000 0.929 52 Q CB -0.197 28.549 28.738 0.015 0.000 1.037 52 Q HN 0.165 nan 8.270 nan 0.000 0.511 53 N N 1.320 120.027 118.700 0.012 0.000 2.500 53 N HA 0.086 4.826 4.740 0.000 0.000 0.236 53 N C 0.781 176.296 175.510 0.008 0.000 1.022 53 N CA 0.229 53.285 53.050 0.010 0.000 0.935 53 N CB 1.008 39.502 38.487 0.011 0.000 1.147 53 N HN 0.031 nan 8.380 nan 0.000 0.512 54 K N 2.308 122.712 120.400 0.007 0.000 2.360 54 K HA -0.141 4.179 4.320 0.000 0.000 0.201 54 K C 0.981 177.583 176.600 0.005 0.000 1.046 54 K CA 1.653 57.944 56.287 0.005 0.000 0.940 54 K CB -0.330 32.172 32.500 0.004 0.000 0.748 54 K HN 0.569 nan 8.250 nan 0.000 0.465 55 D N -0.560 119.843 120.400 0.005 0.000 2.347 55 D HA 0.057 4.697 4.640 0.000 0.000 0.213 55 D C -0.220 176.083 176.300 0.005 0.000 0.985 55 D CA 0.342 54.345 54.000 0.004 0.000 0.879 55 D CB 0.257 41.059 40.800 0.004 0.000 0.919 55 D HN 0.244 nan 8.370 nan 0.000 0.526 56 V N 1.171 121.089 119.914 0.007 0.000 2.383 56 V HA 0.254 4.374 4.120 0.000 0.000 0.275 56 V C 1.206 177.304 176.094 0.008 0.000 1.036 56 V CA -0.221 62.084 62.300 0.008 0.000 0.889 56 V CB 1.862 33.691 31.823 0.011 0.000 0.985 56 V HN -0.087 nan 8.190 nan 0.000 0.459 57 R N 3.042 123.546 120.500 0.007 0.000 2.221 57 R HA 0.379 4.719 4.340 0.000 0.000 0.195 57 R C -0.441 175.864 176.300 0.008 0.000 0.956 57 R CA 0.341 56.444 56.100 0.005 0.000 1.064 57 R CB 0.962 31.262 30.300 -0.000 0.000 1.049 57 R HN 0.519 nan 8.270 nan 0.000 0.534 58 V N 1.152 121.074 119.914 0.013 0.000 2.888 58 V HA 0.325 4.445 4.120 0.000 0.000 0.309 58 V C -0.768 175.339 176.094 0.022 0.000 1.114 58 V CA -0.916 61.395 62.300 0.019 0.000 0.940 58 V CB 2.682 34.520 31.823 0.025 0.000 1.021 58 V HN -0.215 nan 8.190 nan 0.000 0.426 59 V N 4.280 124.210 119.914 0.026 0.000 2.483 59 V HA 0.564 4.684 4.120 0.000 0.000 0.295 59 V C -0.307 175.806 176.094 0.031 0.000 1.035 59 V CA -0.618 61.698 62.300 0.026 0.000 0.896 59 V CB 1.973 33.812 31.823 0.028 0.000 0.986 59 V HN 0.604 nan 8.190 nan 0.000 0.447 60 V N 5.778 125.707 119.914 0.025 0.000 2.417 60 V HA 0.497 4.617 4.120 0.000 0.000 0.291 60 V C -0.459 175.642 176.094 0.012 0.000 1.024 60 V CA -0.559 61.754 62.300 0.023 0.000 0.861 60 V CB 1.608 33.439 31.823 0.013 0.000 0.985 60 V HN 0.655 nan 8.190 nan 0.000 0.436 61 L N 7.270 128.506 121.223 0.022 0.000 2.333 61 L HA 0.896 5.236 4.340 0.000 0.000 0.280 61 L C -0.201 176.699 176.870 0.049 0.000 1.004 61 L CA 0.096 54.971 54.840 0.057 0.000 0.820 61 L CB 1.192 43.321 42.059 0.116 0.000 1.247 61 L HN 0.891 nan 8.230 nan 0.000 0.416 62 R N 2.716 123.262 120.500 0.076 0.000 2.826 62 R HA 0.806 5.146 4.340 0.000 0.000 0.269 62 R C -0.646 175.750 176.300 0.161 0.000 1.031 62 R CA -0.768 55.380 56.100 0.079 0.000 0.900 62 R CB 0.332 30.465 30.300 -0.278 0.000 1.318 62 R HN 0.691 nan 8.270 nan 0.000 0.447 63 G N -0.961 107.970 108.800 0.218 0.000 2.537 63 G HA2 0.439 4.399 3.960 0.000 0.000 0.273 63 G HA3 0.439 4.399 3.960 0.000 0.000 0.273 63 G C 0.530 175.430 174.900 0.001 0.000 1.189 63 G CA -0.402 44.785 45.100 0.145 0.000 0.881 63 G HN 0.704 nan 8.290 nan 0.000 0.535 64 A N -0.217 122.616 122.820 0.022 0.000 2.016 64 A HA 0.244 4.564 4.320 0.000 0.000 0.217 64 A C 1.446 179.076 177.584 0.077 0.000 1.162 64 A CA 2.091 54.130 52.037 0.003 0.000 0.662 64 A CB -0.100 18.905 19.000 0.008 0.000 0.812 64 A HN 0.670 nan 8.150 nan 0.000 0.450 65 E N -2.542 117.718 120.200 0.100 0.000 4.231 65 E HA 0.193 4.543 4.350 0.000 0.000 0.202 65 E C 0.881 177.457 176.600 -0.040 0.000 1.161 65 E CA -0.301 56.073 56.400 -0.043 0.000 0.821 65 E CB -0.084 29.513 29.700 -0.172 0.000 2.683 65 E HN 0.238 nan 8.360 nan 0.000 0.517 66 H N 0.142 119.263 119.070 0.084 0.000 2.548 66 H HA 0.357 4.913 4.556 0.000 0.000 0.265 66 H C -0.457 174.893 175.328 0.036 0.000 0.969 66 H CA 0.522 56.589 56.048 0.032 0.000 1.155 66 H CB 0.413 30.176 29.762 0.003 0.000 1.394 66 H HN 0.129 nan 8.280 nan 0.000 0.570 67 D N -0.926 119.574 120.400 0.167 0.000 2.732 67 D HA 0.023 4.663 4.640 0.000 0.000 0.229 67 D C 0.260 176.670 176.300 0.184 0.000 1.152 67 D CA -0.568 53.505 54.000 0.121 0.000 0.854 67 D CB 2.159 42.993 40.800 0.058 0.000 1.590 67 D HN -0.094 nan 8.370 nan 0.000 0.468 68 F N 1.319 121.265 119.950 -0.007 0.000 2.085 68 F HA 0.094 4.621 4.527 0.000 0.000 0.284 68 F C 0.725 176.504 175.800 -0.035 0.000 1.127 68 F CA 1.061 59.057 58.000 -0.006 0.000 1.164 68 F CB 0.185 39.176 39.000 -0.015 0.000 1.035 68 F HN 0.315 nan 8.300 nan 0.000 0.481 69 T N -0.834 113.524 114.554 -0.327 0.000 3.193 69 T HA 0.533 4.883 4.350 0.000 0.000 0.332 69 T C 0.021 174.596 174.700 -0.207 0.000 1.208 69 T CA -0.199 61.679 62.100 -0.369 0.000 1.080 69 T CB 1.168 69.684 68.868 -0.587 0.000 1.180 69 T HN 0.362 nan 8.240 nan 0.000 0.469 70 A N 2.642 125.368 122.820 -0.155 0.000 2.235 70 A HA 0.608 4.928 4.320 0.000 0.000 0.208 70 A C 1.551 179.072 177.584 -0.104 0.000 1.172 70 A CA 1.198 53.170 52.037 -0.109 0.000 0.786 70 A CB -1.325 17.627 19.000 -0.081 0.000 0.804 70 A HN 2.140 nan 8.150 nan 0.000 0.479 71 G N -0.373 108.350 108.800 -0.129 0.000 2.587 71 G HA2 -0.185 3.775 3.960 0.000 0.000 0.212 71 G HA3 -0.185 3.775 3.960 0.000 0.000 0.212 71 G C -0.277 174.592 174.900 -0.052 0.000 1.327 71 G CA -0.218 44.834 45.100 -0.080 0.000 0.898 71 G HN 0.740 nan 8.290 nan 0.000 0.551 72 N N 1.240 119.948 118.700 0.013 0.000 2.454 72 N HA 0.257 4.997 4.740 0.000 0.000 0.260 72 N C 0.192 175.726 175.510 0.040 0.000 1.218 72 N CA 0.558 53.649 53.050 0.068 0.000 0.904 72 N CB 0.570 39.081 38.487 0.040 0.000 1.065 72 N HN 0.634 nan 8.380 nan 0.000 0.462 73 D N 3.689 124.136 120.400 0.079 0.000 2.434 73 D HA -0.092 4.548 4.640 0.000 0.000 0.252 73 D C 0.973 177.379 176.300 0.176 0.000 1.185 73 D CA -0.038 54.021 54.000 0.098 0.000 0.886 73 D CB 0.604 41.478 40.800 0.123 0.000 1.148 73 D HN 0.550 nan 8.370 nan 0.000 0.483 74 M N 4.697 124.398 119.600 0.169 0.000 2.296 74 M HA -0.144 4.336 4.480 0.000 0.000 0.265 74 M C 2.356 178.811 176.300 0.260 0.000 1.064 74 M CA 1.755 57.242 55.300 0.311 0.000 1.109 74 M CB -0.159 32.590 32.600 0.247 0.000 1.396 74 M HN 0.510 nan 8.290 nan 0.000 0.430 75 K N -0.388 120.096 120.400 0.141 0.000 1.984 75 K HA -0.176 4.144 4.320 0.000 0.000 0.209 75 K C 1.674 178.331 176.600 0.095 0.000 1.046 75 K CA 2.088 58.422 56.287 0.078 0.000 0.934 75 K CB -1.720 30.799 32.500 0.032 0.000 0.717 75 K HN 0.598 nan 8.250 nan 0.000 0.438 76 D N -0.740 119.734 120.400 0.124 0.000 2.116 76 D HA -0.208 4.432 4.640 0.000 0.000 0.193 76 D C 1.725 178.159 176.300 0.224 0.000 0.998 76 D CA 1.681 55.776 54.000 0.158 0.000 0.836 76 D CB -0.227 40.705 40.800 0.220 0.000 0.951 76 D HN 0.351 nan 8.370 nan 0.000 0.449 77 F N 0.650 120.648 119.950 0.080 0.000 2.111 77 F HA -0.092 4.435 4.527 0.000 0.000 0.300 77 F C 1.093 176.931 175.800 0.062 0.000 1.088 77 F CA 1.158 59.207 58.000 0.081 0.000 1.243 77 F CB -0.674 38.373 39.000 0.079 0.000 0.996 77 F HN 0.077 nan 8.300 nan 0.000 0.483 89 A N 1.837 124.596 122.820 -0.102 0.000 1.933 89 A HA 0.129 4.449 4.320 0.000 0.000 0.218 89 A C 1.900 179.312 177.584 -0.287 0.000 1.175 89 A CA 2.227 54.156 52.037 -0.181 0.000 0.628 89 A CB -1.035 17.826 19.000 -0.231 0.000 0.814 89 A HN 0.728 nan 8.150 nan 0.000 0.444 90 G N -1.606 107.051 108.800 -0.239 0.000 2.535 90 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 90 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 90 G C 1.266 176.128 174.900 -0.064 0.000 1.122 90 G CA 0.776 45.756 45.100 -0.199 0.000 0.769 90 G HN 0.495 nan 8.290 nan 0.000 0.549 91 Q N -0.169 119.608 119.800 -0.038 0.000 2.247 91 Q HA 0.200 4.540 4.340 0.000 0.000 0.211 91 Q C 0.721 176.738 176.000 0.029 0.000 0.861 91 Q CA -0.133 55.671 55.803 0.003 0.000 0.949 91 Q CB 0.806 29.542 28.738 -0.004 0.000 1.115 91 Q HN 0.302 nan 8.270 nan 0.000 0.507 92 V N 3.127 123.084 119.914 0.072 0.000 2.763 92 V HA -0.038 4.082 4.120 0.000 0.000 0.306 92 V C -1.290 174.817 176.094 0.021 0.000 1.059 92 V CA -0.551 61.808 62.300 0.098 0.000 1.138 92 V CB 0.493 32.443 31.823 0.211 0.000 0.940 92 V HN 0.073 nan 8.190 nan 0.000 0.489 93 P HA -0.093 nan 4.420 nan 0.000 0.214 93 P C -1.290 175.724 177.300 -0.477 0.000 1.163 93 P CA 1.568 64.539 63.100 -0.216 0.000 0.889 93 P CB -0.938 30.676 31.700 -0.144 0.000 0.790 94 P HA -0.184 nan 4.420 nan 0.000 0.216 94 P C 1.231 178.111 177.300 -0.701 0.000 1.150 94 P CA 1.538 63.916 63.100 -1.204 0.000 0.843 94 P CB -0.683 30.179 31.700 -1.398 0.000 0.787 95 F N -1.012 118.723 119.950 -0.358 0.000 2.325 95 F HA -0.079 4.448 4.527 0.000 0.000 0.299 95 F C 2.466 178.172 175.800 -0.158 0.000 1.090 95 F CA 0.670 58.525 58.000 -0.243 0.000 1.392 95 F CB -1.585 37.277 39.000 -0.230 0.000 1.053 95 F HN -0.271 nan 8.300 nan 0.000 0.521 96 V N 0.149 120.062 119.914 -0.001 0.000 2.358 96 V HA -0.253 3.867 4.120 0.000 0.000 0.246 96 V C 2.358 178.444 176.094 -0.012 0.000 1.047 96 V CA 1.593 63.892 62.300 -0.002 0.000 1.035 96 V CB -0.599 31.216 31.823 -0.013 0.000 0.658 96 V HN 0.325 nan 8.190 nan 0.000 0.452 97 L N -0.400 120.796 121.223 -0.046 0.000 2.056 97 L HA -0.095 4.245 4.340 0.000 0.000 0.207 97 L C 2.156 179.025 176.870 -0.002 0.000 1.078 97 L CA 1.782 56.618 54.840 -0.005 0.000 0.749 97 L CB -0.515 41.566 42.059 0.037 0.000 0.901 97 L HN 0.188 nan 8.230 nan 0.000 0.433 98 L N -0.469 120.735 121.223 -0.031 0.000 2.046 98 L HA -0.235 4.105 4.340 0.000 0.000 0.208 98 L C 2.628 179.508 176.870 0.018 0.000 1.077 98 L CA 1.685 56.522 54.840 -0.006 0.000 0.747 98 L CB -0.573 41.472 42.059 -0.024 0.000 0.896 98 L HN 0.241 nan 8.230 nan 0.000 0.432 99 K N -0.653 119.760 120.400 0.022 0.000 2.097 99 K HA -0.093 4.227 4.320 0.000 0.000 0.205 99 K C 2.276 178.888 176.600 0.020 0.000 1.050 99 K CA 1.481 57.782 56.287 0.023 0.000 0.938 99 K CB -0.104 32.410 32.500 0.023 0.000 0.718 99 K HN 0.183 nan 8.250 nan 0.000 0.442 100 S N 1.179 116.892 115.700 0.021 0.000 2.356 100 S HA -0.165 4.305 4.470 0.000 0.000 0.223 100 S C 2.185 176.801 174.600 0.026 0.000 1.032 100 S CA 1.248 59.462 58.200 0.024 0.000 1.005 100 S CB -0.288 62.928 63.200 0.027 0.000 0.867 100 S HN 0.427 nan 8.310 nan 0.000 0.449 101 A N 1.866 124.704 122.820 0.030 0.000 1.883 101 A HA -0.007 4.313 4.320 0.000 0.000 0.217 101 A C 2.394 179.993 177.584 0.026 0.000 1.186 101 A CA 1.916 53.973 52.037 0.034 0.000 0.624 101 A CB -1.237 17.789 19.000 0.045 0.000 0.822 101 A HN 0.546 nan 8.150 nan 0.000 0.444 102 A N -0.614 122.219 122.820 0.022 0.000 1.972 102 A HA -0.144 4.176 4.320 0.000 0.000 0.219 102 A C 2.219 179.809 177.584 0.010 0.000 1.169 102 A CA 1.524 53.570 52.037 0.015 0.000 0.635 102 A CB -0.396 18.611 19.000 0.012 0.000 0.810 102 A HN 0.567 nan 8.150 nan 0.000 0.446 103 R N -1.500 119.008 120.500 0.013 0.000 2.200 103 R HA 0.122 4.462 4.340 0.000 0.000 0.208 103 R C 0.131 176.439 176.300 0.013 0.000 1.033 103 R CA -0.196 55.911 56.100 0.011 0.000 1.000 103 R CB -0.374 29.933 30.300 0.012 0.000 0.906 103 R HN 0.426 nan 8.270 nan 0.000 0.462 104 L N 1.988 123.222 121.223 0.017 0.000 2.584 104 L HA -0.084 4.256 4.340 0.000 0.000 0.272 104 L C 1.231 178.110 176.870 0.015 0.000 1.195 104 L CA 0.534 55.385 54.840 0.018 0.000 0.920 104 L CB 1.027 43.099 42.059 0.022 0.000 1.173 104 L HN 0.058 nan 8.230 nan 0.000 0.489 105 S N 2.946 118.654 115.700 0.014 0.000 2.527 105 S HA 0.118 4.588 4.470 0.000 0.000 0.222 105 S C 0.748 175.356 174.600 0.012 0.000 0.985 105 S CA 0.018 58.226 58.200 0.013 0.000 0.921 105 S CB -0.121 63.086 63.200 0.012 0.000 0.772 105 S HN 0.674 nan 8.310 nan 0.000 0.529 106 K N 1.732 122.140 120.400 0.013 0.000 2.106 106 K HA 0.496 4.816 4.320 0.000 0.000 0.246 106 K C -3.007 173.602 176.600 0.015 0.000 0.987 106 K CA -2.617 53.678 56.287 0.013 0.000 0.904 106 K CB 0.347 32.855 32.500 0.013 0.000 1.071 106 K HN 0.014 nan 8.250 nan 0.000 0.453 107 P HA 0.003 nan 4.420 nan 0.000 0.268 107 P C -1.250 176.065 177.300 0.024 0.000 1.204 107 P CA -0.206 62.906 63.100 0.019 0.000 0.768 107 P CB 0.418 32.131 31.700 0.023 0.000 0.842 108 L N 4.962 126.199 121.223 0.022 0.000 2.343 108 L HA 0.508 4.848 4.340 0.000 0.000 0.278 108 L C -1.179 175.704 176.870 0.020 0.000 0.996 108 L CA -0.302 54.553 54.840 0.025 0.000 0.831 108 L CB 0.670 42.743 42.059 0.024 0.000 1.232 108 L HN 0.227 nan 8.230 nan 0.000 0.413 109 I N 6.047 126.638 120.570 0.035 0.000 2.377 109 I HA 0.425 4.595 4.170 0.000 0.000 0.293 109 I C -0.365 175.765 176.117 0.021 0.000 0.987 109 I CA -0.450 60.876 61.300 0.043 0.000 1.185 109 I CB 1.603 39.677 38.000 0.123 0.000 1.341 109 I HN 0.521 nan 8.210 nan 0.000 0.455 110 I N 5.158 125.710 120.570 -0.029 0.000 2.460 110 I HA 0.601 4.771 4.170 0.000 0.000 0.298 110 I C 0.004 176.080 176.117 -0.068 0.000 0.989 110 I CA -0.560 60.682 61.300 -0.098 0.000 1.173 110 I CB 1.948 39.837 38.000 -0.185 0.000 1.338 110 I HN 0.592 nan 8.210 nan 0.000 0.456 111 A N 6.212 128.980 122.820 -0.087 0.000 2.319 111 A HA 0.743 5.063 4.320 0.000 0.000 0.310 111 A C -0.947 176.636 177.584 -0.002 0.000 1.152 111 A CA -0.472 51.615 52.037 0.083 0.000 0.783 111 A CB 1.239 20.409 19.000 0.283 0.000 1.184 111 A HN 0.417 nan 8.150 nan 0.000 0.474 112 V N 3.173 123.090 119.914 0.005 0.000 2.417 112 V HA 0.490 4.610 4.120 0.000 0.000 0.291 112 V C 0.015 176.118 176.094 0.016 0.000 1.024 112 V CA -0.452 61.810 62.300 -0.063 0.000 0.861 112 V CB 1.451 33.215 31.823 -0.098 0.000 0.985 112 V HN 0.907 nan 8.190 nan 0.000 0.436 113 K N 2.364 122.793 120.400 0.049 0.000 2.435 113 K HA 0.722 5.042 4.320 0.000 0.000 0.251 113 K C 0.611 177.202 176.600 -0.015 0.000 0.954 113 K CA -0.016 56.260 56.287 -0.018 0.000 0.820 113 K CB 2.303 34.779 32.500 -0.040 0.000 1.292 113 K HN 0.944 nan 8.250 nan 0.000 0.436 114 G N 0.505 109.266 108.800 -0.065 0.000 2.582 114 G HA2 -0.307 3.653 3.960 0.000 0.000 0.288 114 G HA3 -0.307 3.653 3.960 0.000 0.000 0.288 114 G C -0.162 174.650 174.900 -0.146 0.000 1.247 114 G CA 0.050 45.105 45.100 -0.075 0.000 0.972 114 G HN 0.721 nan 8.290 nan 0.000 0.557 115 V N -1.595 118.258 119.914 -0.102 0.000 2.637 115 V HA 0.658 4.778 4.120 0.000 0.000 0.296 115 V C 0.679 176.703 176.094 -0.118 0.000 1.046 115 V CA 0.483 62.695 62.300 -0.146 0.000 1.066 115 V CB 0.912 32.673 31.823 -0.104 0.000 0.968 115 V HN 2.433 nan 8.190 nan 0.000 0.483 116 A N 7.016 129.718 122.820 -0.196 0.000 2.605 116 A HA 0.775 5.095 4.320 0.000 0.000 0.293 116 A C -0.795 176.757 177.584 -0.053 0.000 1.216 116 A CA -0.477 51.542 52.037 -0.031 0.000 0.742 116 A CB 0.438 19.446 19.000 0.013 0.000 1.170 116 A HN 0.719 nan 8.150 nan 0.000 0.443 117 I N 2.004 122.537 120.570 -0.061 0.000 2.465 117 I HA 0.652 4.822 4.170 0.000 0.000 0.291 117 I C 1.124 177.191 176.117 -0.082 0.000 1.014 117 I CA 0.732 61.979 61.300 -0.088 0.000 1.093 117 I CB 0.795 38.731 38.000 -0.106 0.000 1.267 117 I HN 1.051 nan 8.210 nan 0.000 0.431 118 G N 6.350 115.060 108.800 -0.150 0.000 2.595 118 G HA2 -0.360 3.600 3.960 0.000 0.000 0.297 118 G HA3 -0.360 3.600 3.960 0.000 0.000 0.297 118 G C 1.025 175.957 174.900 0.055 0.000 1.181 118 G CA 0.691 45.662 45.100 -0.215 0.000 0.963 118 G HN 0.616 nan 8.290 nan 0.000 0.541 119 I N 2.555 123.205 120.570 0.133 0.000 2.567 119 I HA 0.087 4.257 4.170 0.000 0.000 0.257 119 I C 2.679 178.855 176.117 0.097 0.000 1.184 119 I CA 2.325 63.692 61.300 0.112 0.000 1.451 119 I CB -0.535 37.500 38.000 0.059 0.000 1.089 119 I HN 0.641 nan 8.210 nan 0.000 0.441 120 G N -0.226 108.604 108.800 0.050 0.000 2.479 120 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 120 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 120 G C 1.453 176.552 174.900 0.332 0.000 1.115 120 G CA 1.165 46.350 45.100 0.142 0.000 0.757 120 G HN 0.386 nan 8.290 nan 0.000 0.560 121 V N 0.751 120.802 119.914 0.229 0.000 2.690 121 V HA -0.046 4.074 4.120 0.000 0.000 0.240 121 V C 3.127 179.341 176.094 0.199 0.000 1.078 121 V CA 1.982 64.432 62.300 0.249 0.000 1.102 121 V CB -0.219 31.741 31.823 0.228 0.000 0.800 121 V HN 0.553 nan 8.190 nan 0.000 0.479 122 T N -1.212 113.452 114.554 0.184 0.000 2.915 122 T HA -0.127 4.223 4.350 0.000 0.000 0.269 122 T C 1.865 176.641 174.700 0.127 0.000 1.071 122 T CA 1.542 63.738 62.100 0.160 0.000 1.132 122 T CB -0.428 68.552 68.868 0.187 0.000 0.878 122 T HN 0.374 nan 8.240 nan 0.000 0.479 123 I N 0.544 121.205 120.570 0.152 0.000 2.676 123 I HA 0.026 4.196 4.170 0.000 0.000 0.259 123 I C 1.958 178.155 176.117 0.133 0.000 1.194 123 I CA 0.772 62.158 61.300 0.145 0.000 1.473 123 I CB -0.080 38.036 38.000 0.194 0.000 1.096 123 I HN 0.260 nan 8.210 nan 0.000 0.443 124 L N 0.088 121.396 121.223 0.141 0.000 2.191 124 L HA -0.187 4.153 4.340 0.000 0.000 0.212 124 L C 2.218 179.110 176.870 0.037 0.000 1.103 124 L CA 0.947 55.832 54.840 0.075 0.000 0.769 124 L CB -0.581 41.521 42.059 0.072 0.000 0.908 124 L HN 0.282 nan 8.230 nan 0.000 0.438 125 L N -0.436 120.817 121.223 0.050 0.000 2.465 125 L HA -0.106 4.234 4.340 0.000 0.000 0.224 125 L C 2.248 179.132 176.870 0.023 0.000 1.145 125 L CA 0.398 55.255 54.840 0.029 0.000 0.834 125 L CB -0.274 41.809 42.059 0.039 0.000 0.944 125 L HN 0.358 nan 8.230 nan 0.000 0.451 126 Q N -0.135 119.684 119.800 0.033 0.000 2.384 126 Q HA 0.279 4.619 4.340 0.000 0.000 0.207 126 Q C 0.842 176.853 176.000 0.018 0.000 0.904 126 Q CA 0.280 56.098 55.803 0.025 0.000 0.933 126 Q CB 0.134 28.893 28.738 0.035 0.000 1.077 126 Q HN 0.339 nan 8.270 nan 0.000 0.522 127 A N 1.529 124.357 122.820 0.014 0.000 2.322 127 A HA 0.199 4.519 4.320 0.000 0.000 0.269 127 A C 0.449 178.020 177.584 -0.022 0.000 1.094 127 A CA -0.378 51.657 52.037 -0.003 0.000 0.807 127 A CB 0.507 19.497 19.000 -0.016 0.000 1.047 127 A HN -0.012 nan 8.150 nan 0.000 0.487 128 D N 0.256 120.642 120.400 -0.023 0.000 2.213 128 D HA 0.102 4.742 4.640 0.000 0.000 0.205 128 D C 0.009 176.267 176.300 -0.069 0.000 0.961 128 D CA 1.290 55.272 54.000 -0.030 0.000 0.853 128 D CB 0.110 40.905 40.800 -0.009 0.000 0.967 128 D HN 0.430 nan 8.370 nan 0.000 0.496 129 L N 0.573 121.732 121.223 -0.107 0.000 2.455 129 L HA 0.431 4.771 4.340 0.000 0.000 0.264 129 L C -1.048 175.620 176.870 -0.335 0.000 0.968 129 L CA -0.773 53.922 54.840 -0.243 0.000 0.827 129 L CB 3.276 45.207 42.059 -0.213 0.000 1.317 129 L HN -0.367 nan 8.230 nan 0.000 0.407 130 V N 2.411 122.030 119.914 -0.492 0.000 2.638 130 V HA 0.537 4.657 4.120 0.000 0.000 0.306 130 V C -0.974 174.773 176.094 -0.578 0.000 1.052 130 V CA -0.466 61.602 62.300 -0.387 0.000 0.885 130 V CB 1.972 33.679 31.823 -0.194 0.000 0.999 130 V HN 0.382 nan 8.190 nan 0.000 0.424 131 F N 2.571 122.527 119.950 0.010 0.000 2.508 131 F HA 0.891 5.418 4.527 0.000 0.000 0.325 131 F C 0.420 176.244 175.800 0.039 0.000 1.090 131 F CA -0.548 57.468 58.000 0.028 0.000 0.945 131 F CB 2.117 41.136 39.000 0.032 0.000 1.156 131 F HN 0.603 nan 8.300 nan 0.000 0.463 132 A N 1.524 124.482 122.820 0.230 0.000 2.515 132 A HA 0.736 5.056 4.320 0.000 0.000 0.296 132 A C -1.417 176.235 177.584 0.112 0.000 1.094 132 A CA -0.735 51.400 52.037 0.164 0.000 0.718 132 A CB 1.349 20.491 19.000 0.238 0.000 1.307 132 A HN 0.701 nan 8.150 nan 0.000 0.408 133 D N -0.602 119.825 120.400 0.046 0.000 2.440 133 D HA 0.265 4.905 4.640 0.000 0.000 0.258 133 D C 0.578 176.895 176.300 0.028 0.000 1.092 133 D CA -0.420 53.592 54.000 0.019 0.000 1.016 133 D CB 0.317 41.095 40.800 -0.036 0.000 1.141 133 D HN 0.375 nan 8.370 nan 0.000 0.552 134 N N -1.327 117.385 118.700 0.019 0.000 2.635 134 N HA -0.162 4.578 4.740 0.000 0.000 0.191 134 N C 1.061 176.569 175.510 -0.003 0.000 1.155 134 N CA 1.293 54.357 53.050 0.023 0.000 0.927 134 N CB -0.939 37.559 38.487 0.018 0.000 0.976 134 N HN 0.566 nan 8.380 nan 0.000 0.448 135 T N -4.533 110.003 114.554 -0.029 0.000 3.081 135 T HA 0.422 4.772 4.350 0.000 0.000 0.250 135 T C 0.802 175.444 174.700 -0.097 0.000 1.100 135 T CA -0.131 61.935 62.100 -0.055 0.000 1.038 135 T CB -0.295 68.536 68.868 -0.062 0.000 0.962 135 T HN 0.337 nan 8.240 nan 0.000 0.516 136 A N 2.386 125.138 122.820 -0.114 0.000 2.498 136 A HA 0.551 4.871 4.320 0.000 0.000 0.239 136 A C 0.002 177.360 177.584 -0.377 0.000 1.068 136 A CA -0.415 51.438 52.037 -0.307 0.000 0.766 136 A CB 0.014 18.805 19.000 -0.349 0.000 1.003 136 A HN 0.558 nan 8.150 nan 0.000 0.497 137 L N 3.529 124.426 121.223 -0.543 0.000 2.404 137 L HA 0.679 5.019 4.340 0.000 0.000 0.272 137 L C -1.762 174.752 176.870 -0.594 0.000 0.980 137 L CA -0.300 54.294 54.840 -0.410 0.000 0.836 137 L CB 0.727 42.654 42.059 -0.221 0.000 1.238 137 L HN 0.635 nan 8.230 nan 0.000 0.408 138 F N 3.491 123.152 119.950 -0.482 0.000 2.470 138 F HA 0.725 5.252 4.527 0.000 0.000 0.329 138 F C 0.352 175.728 175.800 -0.707 0.000 1.072 138 F CA -0.300 57.255 58.000 -0.741 0.000 0.989 138 F CB 1.674 39.780 39.000 -1.490 0.000 1.193 138 F HN 0.520 nan 8.300 nan 0.000 0.481 139 Q N 1.985 121.648 119.800 -0.229 0.000 2.503 139 Q HA 0.454 4.794 4.340 0.000 0.000 0.268 139 Q C -2.057 173.924 176.000 -0.032 0.000 0.982 139 Q CA -0.455 55.316 55.803 -0.054 0.000 0.907 139 Q CB 2.031 30.727 28.738 -0.070 0.000 1.467 139 Q HN 0.732 nan 8.270 nan 0.000 0.394 140 I N 5.296 125.872 120.570 0.010 0.000 2.460 140 I HA 0.317 4.487 4.170 0.000 0.000 0.277 140 I C -1.852 174.090 176.117 -0.292 0.000 1.057 140 I CA -1.828 59.328 61.300 -0.240 0.000 1.179 140 I CB 1.402 39.364 38.000 -0.064 0.000 1.329 140 I HN 0.458 nan 8.210 nan 0.000 0.478 141 P HA 0.051 nan 4.420 nan 0.000 0.255 141 P C 1.343 178.588 177.300 -0.092 0.000 1.248 141 P CA 0.326 63.313 63.100 -0.188 0.000 0.807 141 P CB 0.103 31.712 31.700 -0.152 0.000 1.150 142 F N 0.431 120.422 119.950 0.069 0.000 2.087 142 F HA -0.191 4.337 4.527 0.000 0.000 0.299 142 F C 2.499 178.311 175.800 0.020 0.000 1.100 142 F CA 0.907 58.943 58.000 0.060 0.000 1.226 142 F CB -2.035 37.044 39.000 0.131 0.000 0.983 142 F HN -0.204 nan 8.300 nan 0.000 0.479 143 V N 0.139 120.177 119.914 0.207 0.000 2.343 143 V HA -0.263 3.857 4.120 0.000 0.000 0.247 143 V C 2.323 178.454 176.094 0.063 0.000 1.051 143 V CA 2.122 64.489 62.300 0.111 0.000 1.036 143 V CB -1.037 30.842 31.823 0.093 0.000 0.654 143 V HN 0.532 nan 8.190 nan 0.000 0.451 144 S N -0.868 114.868 115.700 0.059 0.000 2.607 144 S HA 0.101 4.571 4.470 0.000 0.000 0.224 144 S C 1.464 176.088 174.600 0.041 0.000 0.969 144 S CA 0.627 58.850 58.200 0.039 0.000 0.927 144 S CB -0.316 62.904 63.200 0.032 0.000 0.772 144 S HN 0.545 nan 8.310 nan 0.000 0.533 145 L N 0.754 122.010 121.223 0.056 0.000 2.607 145 L HA 0.372 4.712 4.340 0.000 0.000 0.228 145 L C 1.669 178.562 176.870 0.038 0.000 1.123 145 L CA 0.284 55.158 54.840 0.058 0.000 0.890 145 L CB -0.344 41.756 42.059 0.069 0.000 1.103 145 L HN 0.543 nan 8.230 nan 0.000 0.468 146 G N 0.335 109.146 108.800 0.018 0.000 2.136 146 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 146 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 146 G C 0.211 175.069 174.900 -0.070 0.000 0.989 146 G CA 0.428 45.519 45.100 -0.015 0.000 0.682 146 G HN 0.254 nan 8.290 nan 0.000 0.522 147 L N -0.452 120.720 121.223 -0.084 0.000 2.884 147 L HA 0.900 5.240 4.340 0.000 0.000 0.199 147 L C 1.214 177.986 176.870 -0.164 0.000 1.828 147 L CA -0.173 54.507 54.840 -0.267 0.000 2.124 147 L CB 0.814 42.597 42.059 -0.460 0.000 2.736 147 L HN 0.579 nan 8.230 nan 0.000 0.592 148 S N -2.356 113.228 115.700 -0.194 0.000 2.672 148 S HA 0.579 5.049 4.470 0.000 0.000 0.271 148 S C -2.998 171.661 174.600 0.099 0.000 1.171 148 S CA -1.185 57.018 58.200 0.003 0.000 0.817 148 S CB 1.291 64.472 63.200 -0.032 0.000 1.150 148 S HN 0.114 nan 8.310 nan 0.000 0.478 149 P HA 0.387 nan 4.420 nan 0.000 0.272 149 P C -0.707 176.596 177.300 0.004 0.000 1.230 149 P CA -0.197 62.987 63.100 0.139 0.000 0.788 149 P CB 0.367 32.166 31.700 0.165 0.000 0.949 150 E N -0.036 120.098 120.200 -0.110 0.000 2.410 150 E HA 0.547 4.897 4.350 0.000 0.000 0.269 150 E C 0.114 176.726 176.600 0.020 0.000 0.937 150 E CA -1.129 55.194 56.400 -0.129 0.000 0.793 150 E CB 0.802 30.169 29.700 -0.554 0.000 1.314 150 E HN 0.530 nan 8.360 nan 0.000 0.447 151 G N -0.261 108.562 108.800 0.037 0.000 2.168 151 G HA2 -0.183 3.777 3.960 0.000 0.000 0.257 151 G HA3 -0.183 3.777 3.960 0.000 0.000 0.257 151 G C 1.014 175.952 174.900 0.063 0.000 0.997 151 G CA 0.654 45.783 45.100 0.049 0.000 0.708 151 G HN 1.772 nan 8.290 nan 0.000 0.520 152 G N -1.251 107.590 108.800 0.068 0.000 2.155 152 G HA2 0.062 4.022 3.960 0.000 0.000 0.257 152 G HA3 0.062 4.022 3.960 0.000 0.000 0.257 152 G C 1.664 176.603 174.900 0.065 0.000 0.983 152 G CA 1.322 46.459 45.100 0.061 0.000 0.676 152 G HN 2.117 nan 8.290 nan 0.000 0.528 153 A N 0.600 123.470 122.820 0.084 0.000 2.032 153 A HA 0.100 4.420 4.320 0.000 0.000 0.221 153 A C 2.657 180.282 177.584 0.069 0.000 1.165 153 A CA 2.698 54.789 52.037 0.089 0.000 0.645 153 A CB -0.695 18.391 19.000 0.144 0.000 0.807 153 A HN 1.830 nan 8.150 nan 0.000 0.453 154 S N -1.327 114.421 115.700 0.080 0.000 2.515 154 S HA -0.104 4.366 4.470 0.000 0.000 0.231 154 S C 1.647 176.283 174.600 0.060 0.000 0.987 154 S CA 1.218 59.462 58.200 0.074 0.000 0.936 154 S CB -0.161 63.099 63.200 0.100 0.000 0.766 154 S HN 0.738 nan 8.310 nan 0.000 0.528 155 Q N -0.025 119.808 119.800 0.054 0.000 2.548 155 Q HA 0.372 4.712 4.340 0.000 0.000 0.230 155 Q C 2.071 178.087 176.000 0.027 0.000 0.899 155 Q CA 0.206 56.035 55.803 0.045 0.000 0.936 155 Q CB -0.114 28.650 28.738 0.044 0.000 1.114 155 Q HN 0.418 nan 8.270 nan 0.000 0.606 156 L N 0.757 121.995 121.223 0.025 0.000 2.093 156 L HA -0.148 4.192 4.340 0.000 0.000 0.208 156 L C 2.271 179.143 176.870 0.003 0.000 1.085 156 L CA 0.706 55.555 54.840 0.014 0.000 0.755 156 L CB -0.238 41.833 42.059 0.020 0.000 0.904 156 L HN 0.200 nan 8.230 nan 0.000 0.435 157 L N -0.858 120.365 121.223 0.001 0.000 2.109 157 L HA -0.081 4.259 4.340 0.000 0.000 0.207 157 L C 2.303 179.141 176.870 -0.055 0.000 1.086 157 L CA 1.292 56.117 54.840 -0.026 0.000 0.760 157 L CB -0.162 41.884 42.059 -0.021 0.000 0.910 157 L HN -0.111 nan 8.230 nan 0.000 0.437 158 V N -0.157 119.727 119.914 -0.050 0.000 2.295 158 V HA -0.320 3.800 4.120 0.000 0.000 0.246 158 V C 2.547 178.634 176.094 -0.012 0.000 1.049 158 V CA 2.086 64.358 62.300 -0.047 0.000 1.024 158 V CB -0.623 31.206 31.823 0.010 0.000 0.648 158 V HN 0.456 nan 8.190 nan 0.000 0.447 159 K N -0.385 120.014 120.400 -0.001 0.000 2.057 159 K HA -0.233 4.087 4.320 0.000 0.000 0.206 159 K C 2.272 178.864 176.600 -0.013 0.000 1.050 159 K CA 1.658 57.946 56.287 0.001 0.000 0.935 159 K CB -0.175 32.329 32.500 0.007 0.000 0.715 159 K HN 0.358 nan 8.250 nan 0.000 0.439 160 Q N 0.656 120.443 119.800 -0.022 0.000 2.096 160 Q HA -0.005 4.335 4.340 0.000 0.000 0.197 160 Q C 1.630 177.602 176.000 -0.046 0.000 0.964 160 Q CA 1.753 57.537 55.803 -0.031 0.000 0.838 160 Q CB -0.005 28.713 28.738 -0.033 0.000 0.906 160 Q HN 0.264 nan 8.270 nan 0.000 0.444 161 A N -0.926 121.857 122.820 -0.061 0.000 2.220 161 A HA 0.547 4.867 4.320 0.000 0.000 0.211 161 A C 0.846 178.391 177.584 -0.066 0.000 1.176 161 A CA 0.616 52.604 52.037 -0.081 0.000 0.834 161 A CB -0.353 18.573 19.000 -0.123 0.000 0.868 161 A HN 0.585 nan 8.150 nan 0.000 0.488 162 G N -2.240 106.531 108.800 -0.048 0.000 2.705 162 G HA2 -0.248 3.712 3.960 0.000 0.000 0.686 162 G HA3 -0.248 3.712 3.960 0.000 0.000 0.686 162 G C 0.132 175.012 174.900 -0.034 0.000 1.285 162 G CA 0.054 45.136 45.100 -0.030 0.000 0.800 162 G HN 0.753 nan 8.290 nan 0.000 0.611 163 Y N 0.433 120.651 120.300 -0.137 0.000 2.145 163 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 163 Y C 2.819 178.652 175.900 -0.111 0.000 1.145 163 Y CA 2.828 60.842 58.100 -0.142 0.000 1.148 163 Y CB -0.240 38.111 38.460 -0.182 0.000 0.981 163 Y HN 0.799 nan 8.280 nan 0.000 0.507 164 H N -1.077 118.054 119.070 0.102 0.000 2.319 164 H HA -0.194 4.362 4.556 0.000 0.000 0.299 164 H C 2.113 177.340 175.328 -0.168 0.000 1.092 164 H CA 1.388 57.431 56.048 -0.008 0.000 1.302 164 H CB -0.006 29.766 29.762 0.016 0.000 1.373 164 H HN 0.078 nan 8.280 nan 0.000 0.497 165 K N 1.032 121.414 120.400 -0.029 0.000 2.097 165 K HA -0.026 4.294 4.320 0.000 0.000 0.205 165 K C 2.192 178.655 176.600 -0.229 0.000 1.050 165 K CA 1.074 57.281 56.287 -0.134 0.000 0.938 165 K CB -0.268 32.157 32.500 -0.126 0.000 0.718 165 K HN 0.254 nan 8.250 nan 0.000 0.442 166 A N 0.499 123.165 122.820 -0.255 0.000 1.902 166 A HA -0.052 4.268 4.320 0.000 0.000 0.217 166 A C 2.361 179.714 177.584 -0.386 0.000 1.181 166 A CA 1.978 53.841 52.037 -0.290 0.000 0.623 166 A CB -1.035 17.787 19.000 -0.297 0.000 0.818 166 A HN 0.391 nan 8.150 nan 0.000 0.443 167 A N -0.400 122.068 122.820 -0.586 0.000 1.902 167 A HA -0.176 4.144 4.320 0.000 0.000 0.217 167 A C 2.029 179.232 177.584 -0.635 0.000 1.181 167 A CA 1.798 53.295 52.037 -0.899 0.000 0.623 167 A CB -0.546 17.781 19.000 -1.121 0.000 0.818 167 A HN 0.686 nan 8.150 nan 0.000 0.443 168 E N 0.022 120.001 120.200 -0.368 0.000 2.038 168 E HA -0.194 4.156 4.350 0.000 0.000 0.195 168 E C 1.954 178.464 176.600 -0.151 0.000 1.000 168 E CA 1.439 57.714 56.400 -0.209 0.000 0.803 168 E CB -0.241 29.355 29.700 -0.173 0.000 0.750 168 E HN 0.636 nan 8.360 nan 0.000 0.448 169 L N 0.467 121.565 121.223 -0.208 0.000 2.056 169 L HA -0.186 4.154 4.340 0.000 0.000 0.207 169 L C 2.672 179.531 176.870 -0.019 0.000 1.078 169 L CA 0.812 55.550 54.840 -0.170 0.000 0.749 169 L CB -0.475 41.393 42.059 -0.317 0.000 0.901 169 L HN 0.245 nan 8.230 nan 0.000 0.433 170 L N -1.336 119.880 121.223 -0.010 0.000 1.988 170 L HA -0.182 4.158 4.340 0.000 0.000 0.207 170 L C 2.676 179.712 176.870 0.278 0.000 1.071 170 L CA 1.155 56.075 54.840 0.134 0.000 0.744 170 L CB -0.592 41.553 42.059 0.142 0.000 0.893 170 L HN 0.084 nan 8.230 nan 0.000 0.433 171 F N 0.623 120.570 119.950 -0.005 0.000 2.095 171 F HA -0.224 4.303 4.527 0.000 0.000 0.298 171 F C 2.996 178.805 175.800 0.014 0.000 1.104 171 F CA 1.766 59.771 58.000 0.009 0.000 1.232 171 F CB -1.612 37.390 39.000 0.003 0.000 0.987 171 F HN 0.246 nan 8.300 nan 0.000 0.475 172 T N -2.513 112.170 114.554 0.215 0.000 3.043 172 T HA 0.327 4.677 4.350 0.000 0.000 0.263 172 T C 1.584 176.341 174.700 0.096 0.000 1.094 172 T CA 0.770 62.946 62.100 0.126 0.000 1.127 172 T CB -0.359 68.559 68.868 0.082 0.000 0.905 172 T HN 0.437 nan 8.240 nan 0.000 0.490 173 A N 1.468 124.348 122.820 0.100 0.000 2.829 173 A HA -0.225 4.095 4.320 0.000 0.000 0.267 173 A C 0.632 178.268 177.584 0.087 0.000 1.370 173 A CA 1.415 53.498 52.037 0.077 0.000 0.900 173 A CB -2.622 16.410 19.000 0.053 0.000 1.044 173 A HN 1.028 nan 8.150 nan 0.000 0.691 174 K N 0.269 120.737 120.400 0.114 0.000 2.258 174 K HA 0.437 4.757 4.320 0.000 0.000 0.264 174 K C -0.069 176.663 176.600 0.220 0.000 1.007 174 K CA -0.251 56.116 56.287 0.133 0.000 0.941 174 K CB 0.715 33.286 32.500 0.118 0.000 0.966 174 K HN 0.382 nan 8.250 nan 0.000 0.480 175 K N 1.439 121.930 120.400 0.151 0.000 2.258 175 K HA 0.210 4.530 4.320 0.000 0.000 0.264 175 K C -0.392 176.367 176.600 0.266 0.000 1.007 175 K CA -0.235 56.125 56.287 0.121 0.000 0.941 175 K CB 0.222 32.743 32.500 0.034 0.000 0.966 175 K HN 0.595 nan 8.250 nan 0.000 0.480 176 F N -1.105 118.909 119.950 0.107 0.000 2.662 176 F HA 0.429 4.956 4.527 0.000 0.000 0.312 176 F C -0.625 175.300 175.800 0.208 0.000 1.113 176 F CA -1.489 56.578 58.000 0.112 0.000 0.951 176 F CB 0.845 39.883 39.000 0.063 0.000 1.344 176 F HN 0.509 nan 8.300 nan 0.000 0.462 177 N N 0.926 119.828 118.700 0.337 0.000 2.681 177 N HA 0.614 5.354 4.740 0.000 0.000 0.311 177 N C 0.492 176.221 175.510 0.365 0.000 1.303 177 N CA -0.252 52.953 53.050 0.259 0.000 0.926 177 N CB 0.326 38.906 38.487 0.154 0.000 1.136 177 N HN 0.862 nan 8.380 nan 0.000 0.592 178 A N -0.868 122.130 122.820 0.297 0.000 1.929 178 A HA -0.101 4.219 4.320 0.000 0.000 0.216 178 A C 1.924 179.605 177.584 0.162 0.000 1.176 178 A CA 1.666 53.890 52.037 0.311 0.000 0.628 178 A CB -0.999 18.140 19.000 0.231 0.000 0.816 178 A HN 0.810 nan 8.150 nan 0.000 0.444 179 E N -0.118 120.159 120.200 0.128 0.000 2.106 179 E HA -0.108 4.242 4.350 0.000 0.000 0.192 179 E C 1.876 178.514 176.600 0.064 0.000 0.984 179 E CA 1.965 58.412 56.400 0.079 0.000 0.806 179 E CB -0.543 29.195 29.700 0.063 0.000 0.750 179 E HN 0.457 nan 8.360 nan 0.000 0.458 180 T N -0.123 114.496 114.554 0.109 0.000 2.857 180 T HA -0.019 4.331 4.350 0.000 0.000 0.266 180 T C 1.744 176.448 174.700 0.006 0.000 1.048 180 T CA 1.207 63.345 62.100 0.063 0.000 1.139 180 T CB -0.364 68.584 68.868 0.134 0.000 0.874 180 T HN 0.345 nan 8.240 nan 0.000 0.455 181 A N 1.281 124.144 122.820 0.071 0.000 1.898 181 A HA 0.018 4.338 4.320 0.000 0.000 0.216 181 A C 2.211 179.726 177.584 -0.114 0.000 1.181 181 A CA 1.162 53.137 52.037 -0.104 0.000 0.620 181 A CB -0.769 17.900 19.000 -0.552 0.000 0.819 181 A HN 0.417 nan 8.150 nan 0.000 0.442 182 L N -0.030 121.161 121.223 -0.054 0.000 2.012 182 L HA -0.227 4.113 4.340 0.000 0.000 0.210 182 L C 2.458 179.302 176.870 -0.043 0.000 1.073 182 L CA 2.448 57.267 54.840 -0.036 0.000 0.748 182 L CB -0.686 41.377 42.059 0.006 0.000 0.891 182 L HN 0.510 nan 8.230 nan 0.000 0.431 183 Q N -0.734 119.043 119.800 -0.039 0.000 2.167 183 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 183 Q C 2.010 177.969 176.000 -0.069 0.000 0.970 183 Q CA 1.288 57.064 55.803 -0.045 0.000 0.855 183 Q CB -0.312 28.403 28.738 -0.038 0.000 0.911 183 Q HN 0.687 nan 8.270 nan 0.000 0.438 184 A N -0.048 122.710 122.820 -0.102 0.000 2.238 184 A HA 0.263 4.583 4.320 0.000 0.000 0.208 184 A C 1.553 179.077 177.584 -0.099 0.000 1.177 184 A CA 0.809 52.771 52.037 -0.124 0.000 0.804 184 A CB -0.301 18.578 19.000 -0.201 0.000 0.823 184 A HN 0.466 nan 8.150 nan 0.000 0.482 185 G N -1.133 107.616 108.800 -0.085 0.000 2.179 185 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 185 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 185 G C 0.846 175.695 174.900 -0.086 0.000 0.977 185 G CA 0.512 45.568 45.100 -0.074 0.000 0.641 185 G HN 0.431 nan 8.290 nan 0.000 0.533 186 L N -0.629 120.530 121.223 -0.107 0.000 2.201 186 L HA 0.150 4.490 4.340 0.000 0.000 0.212 186 L C 1.078 177.871 176.870 -0.128 0.000 1.105 186 L CA 1.049 55.818 54.840 -0.117 0.000 0.775 186 L CB -0.041 41.923 42.059 -0.158 0.000 0.913 186 L HN 0.216 nan 8.230 nan 0.000 0.440 187 V N -0.747 119.090 119.914 -0.129 0.000 2.604 187 V HA 0.153 4.273 4.120 0.000 0.000 0.305 187 V C 0.188 176.217 176.094 -0.108 0.000 1.043 187 V CA -0.602 61.633 62.300 -0.109 0.000 0.888 187 V CB 1.882 33.669 31.823 -0.059 0.000 0.995 187 V HN 0.040 nan 8.190 nan 0.000 0.429 188 N N 2.105 120.698 118.700 -0.179 0.000 2.300 188 N HA 0.049 4.789 4.740 0.000 0.000 0.179 188 N C 0.295 175.791 175.510 -0.024 0.000 1.016 188 N CA 0.722 53.683 53.050 -0.148 0.000 0.876 188 N CB 0.428 38.730 38.487 -0.308 0.000 0.979 188 N HN 0.797 nan 8.380 nan 0.000 0.432 189 E N -0.487 119.738 120.200 0.041 0.000 2.378 189 E HA 0.272 4.622 4.350 0.000 0.000 0.283 189 E C -1.607 175.104 176.600 0.184 0.000 0.979 189 E CA -0.453 56.040 56.400 0.155 0.000 0.795 189 E CB 1.272 31.143 29.700 0.286 0.000 1.221 189 E HN -0.075 nan 8.360 nan 0.000 0.428 190 I N 4.389 125.034 120.570 0.125 0.000 2.315 190 I HA 0.378 4.548 4.170 0.000 0.000 0.291 190 I C 0.050 176.220 176.117 0.088 0.000 1.006 190 I CA -0.724 60.642 61.300 0.110 0.000 1.265 190 I CB 1.119 39.168 38.000 0.082 0.000 1.387 190 I HN 0.310 nan 8.210 nan 0.000 0.475 191 V N 1.300 121.260 119.914 0.076 0.000 3.141 191 V HA 0.668 4.788 4.120 0.000 0.000 0.312 191 V C 0.625 176.720 176.094 0.002 0.000 1.157 191 V CA -0.220 62.098 62.300 0.029 0.000 1.041 191 V CB 1.337 33.160 31.823 -0.000 0.000 1.071 191 V HN 0.740 nan 8.190 nan 0.000 0.441 192 E N 0.083 120.272 120.200 -0.018 0.000 2.107 192 E HA -0.058 4.292 4.350 0.000 0.000 0.191 192 E C 0.730 177.300 176.600 -0.050 0.000 0.982 192 E CA 1.534 57.917 56.400 -0.028 0.000 0.809 192 E CB -0.134 29.550 29.700 -0.026 0.000 0.756 192 E HN 0.930 nan 8.360 nan 0.000 0.459 193 D N -1.521 118.843 120.400 -0.059 0.000 2.408 193 D HA 0.585 5.225 4.640 0.000 0.000 0.261 193 D C 0.897 177.148 176.300 -0.082 0.000 1.190 193 D CA 0.280 54.230 54.000 -0.083 0.000 0.910 193 D CB 0.806 41.570 40.800 -0.061 0.000 1.097 193 D HN 0.133 nan 8.370 nan 0.000 0.522 194 A N 3.509 126.266 122.820 -0.104 0.000 1.873 194 A HA -0.241 4.079 4.320 0.000 0.000 0.218 194 A C 1.400 179.065 177.584 0.135 0.000 1.193 194 A CA 1.363 53.397 52.037 -0.005 0.000 0.629 194 A CB -0.703 18.283 19.000 -0.023 0.000 0.826 194 A HN 0.615 nan 8.150 nan 0.000 0.447 195 Y N -0.305 119.990 120.300 -0.010 0.000 2.224 195 Y HA -0.024 4.526 4.550 0.000 0.000 0.289 195 Y C 2.970 178.848 175.900 -0.037 0.000 1.146 195 Y CA 0.180 58.273 58.100 -0.012 0.000 1.182 195 Y CB -1.427 37.030 38.460 -0.004 0.000 0.983 195 Y HN 0.345 nan 8.280 nan 0.000 0.524 196 A N -0.301 122.578 122.820 0.098 0.000 1.898 196 A HA -0.158 4.162 4.320 0.000 0.000 0.216 196 A C 2.374 179.924 177.584 -0.057 0.000 1.181 196 A CA 2.193 54.240 52.037 0.017 0.000 0.620 196 A CB -1.199 17.795 19.000 -0.011 0.000 0.819 196 A HN 0.409 nan 8.150 nan 0.000 0.442 197 T N 0.421 114.897 114.554 -0.130 0.000 2.708 197 T HA -0.054 4.296 4.350 0.000 0.000 0.266 197 T C 2.237 176.702 174.700 -0.392 0.000 1.037 197 T CA 1.670 63.574 62.100 -0.327 0.000 1.146 197 T CB -0.502 68.050 68.868 -0.526 0.000 0.865 197 T HN 0.601 nan 8.240 nan 0.000 0.435 198 A N 1.374 124.063 122.820 -0.219 0.000 1.908 198 A HA -0.212 4.108 4.320 0.000 0.000 0.218 198 A C 2.279 179.872 177.584 0.015 0.000 1.181 198 A CA 2.173 54.208 52.037 -0.003 0.000 0.627 198 A CB -0.798 18.305 19.000 0.171 0.000 0.818 198 A HN 0.473 nan 8.150 nan 0.000 0.445 199 Q N -0.031 119.772 119.800 0.005 0.000 2.079 199 Q HA -0.002 4.338 4.340 0.000 0.000 0.200 199 Q C 1.991 177.995 176.000 0.006 0.000 0.974 199 Q CA 2.331 58.142 55.803 0.014 0.000 0.840 199 Q CB -0.680 28.067 28.738 0.015 0.000 0.898 199 Q HN 0.527 nan 8.270 nan 0.000 0.430 200 A N -0.526 122.277 122.820 -0.028 0.000 1.902 200 A HA -0.159 4.161 4.320 0.000 0.000 0.217 200 A C 2.307 179.901 177.584 0.017 0.000 1.181 200 A CA 1.950 53.975 52.037 -0.021 0.000 0.623 200 A CB -1.080 17.883 19.000 -0.061 0.000 0.818 200 A HN 0.520 nan 8.150 nan 0.000 0.443 201 T N 0.456 115.009 114.554 -0.002 0.000 2.708 201 T HA -0.045 4.305 4.350 0.000 0.000 0.266 201 T C 2.242 177.025 174.700 0.137 0.000 1.037 201 T CA 1.650 63.813 62.100 0.104 0.000 1.146 201 T CB -0.521 68.444 68.868 0.161 0.000 0.865 201 T HN 0.604 nan 8.240 nan 0.000 0.435 202 A N 1.524 124.403 122.820 0.097 0.000 1.908 202 A HA -0.213 4.107 4.320 0.000 0.000 0.218 202 A C 2.307 179.927 177.584 0.059 0.000 1.181 202 A CA 1.714 53.797 52.037 0.076 0.000 0.627 202 A CB -0.718 18.316 19.000 0.057 0.000 0.818 202 A HN 0.570 nan 8.150 nan 0.000 0.445 203 Q N -1.808 118.028 119.800 0.060 0.000 2.119 203 Q HA -0.219 4.121 4.340 0.000 0.000 0.201 203 Q C 2.073 178.121 176.000 0.080 0.000 0.972 203 Q CA 1.640 57.476 55.803 0.054 0.000 0.847 203 Q CB -0.324 28.441 28.738 0.046 0.000 0.903 203 Q HN 0.940 nan 8.270 nan 0.000 0.433 204 H N 0.900 119.978 119.070 0.013 0.000 2.352 204 H HA -0.086 4.470 4.556 0.000 0.000 0.299 204 H C 1.761 177.102 175.328 0.022 0.000 1.097 204 H CA 1.550 57.608 56.048 0.016 0.000 1.311 204 H CB -0.167 29.605 29.762 0.018 0.000 1.377 204 H HN 0.119 nan 8.280 nan 0.000 0.504 205 L N -0.057 121.113 121.223 -0.089 0.000 2.093 205 L HA -0.116 4.224 4.340 0.000 0.000 0.208 205 L C 2.648 179.462 176.870 -0.094 0.000 1.085 205 L CA 1.579 56.337 54.840 -0.138 0.000 0.755 205 L CB -0.788 41.256 42.059 -0.025 0.000 0.904 205 L HN 0.524 nan 8.230 nan 0.000 0.435 206 T N -2.660 111.869 114.554 -0.041 0.000 3.007 206 T HA -0.057 4.293 4.350 0.000 0.000 0.270 206 T C 1.669 176.347 174.700 -0.037 0.000 1.107 206 T CA 0.862 62.946 62.100 -0.027 0.000 1.118 206 T CB -0.140 68.725 68.868 -0.004 0.000 0.889 206 T HN 0.301 nan 8.240 nan 0.000 0.506 207 A N 0.501 123.287 122.820 -0.056 0.000 2.208 207 A HA 0.519 4.839 4.320 0.000 0.000 0.209 207 A C 0.962 178.503 177.584 -0.071 0.000 1.161 207 A CA -0.125 51.884 52.037 -0.047 0.000 0.782 207 A CB -0.316 18.673 19.000 -0.018 0.000 0.816 207 A HN 0.576 nan 8.150 nan 0.000 0.477 208 L N -0.238 120.919 121.223 -0.111 0.000 2.387 208 L HA 0.372 4.712 4.340 0.000 0.000 0.266 208 L C -2.405 174.432 176.870 -0.056 0.000 1.059 208 L CA -2.394 52.386 54.840 -0.100 0.000 0.801 208 L CB 0.637 42.604 42.059 -0.153 0.000 1.223 208 L HN -0.064 nan 8.230 nan 0.000 0.456 209 P HA 0.005 nan 4.420 nan 0.000 0.267 209 P C 0.326 177.613 177.300 -0.020 0.000 1.209 209 P CA -0.229 62.857 63.100 -0.023 0.000 0.763 209 P CB 0.760 32.450 31.700 -0.016 0.000 0.816 210 L N 4.905 126.119 121.223 -0.015 0.000 2.046 210 L HA -0.166 4.174 4.340 0.000 0.000 0.208 210 L C 2.036 178.903 176.870 -0.006 0.000 1.077 210 L CA 2.305 57.139 54.840 -0.011 0.000 0.747 210 L CB -1.188 40.867 42.059 -0.007 0.000 0.896 210 L HN 0.406 nan 8.230 nan 0.000 0.432 211 A N -1.731 121.086 122.820 -0.004 0.000 1.969 211 A HA -0.123 4.197 4.320 0.000 0.000 0.218 211 A C 2.359 179.943 177.584 -0.001 0.000 1.169 211 A CA 1.658 53.694 52.037 -0.001 0.000 0.635 211 A CB -0.744 18.256 19.000 -0.000 0.000 0.810 211 A HN 0.523 nan 8.150 nan 0.000 0.445 212 S N -0.115 115.583 115.700 -0.004 0.000 2.355 212 S HA -0.069 4.401 4.470 0.000 0.000 0.222 212 S C 1.811 176.410 174.600 -0.002 0.000 1.031 212 S CA 1.393 59.591 58.200 -0.003 0.000 0.993 212 S CB -0.386 62.810 63.200 -0.007 0.000 0.859 212 S HN 0.528 nan 8.310 nan 0.000 0.453 213 L N 1.183 122.402 121.223 -0.007 0.000 2.093 213 L HA -0.071 4.269 4.340 0.000 0.000 0.208 213 L C 2.525 179.397 176.870 0.003 0.000 1.085 213 L CA 1.169 56.007 54.840 -0.004 0.000 0.755 213 L CB -0.358 41.695 42.059 -0.011 0.000 0.904 213 L HN 0.269 nan 8.230 nan 0.000 0.435 214 K N -0.431 119.970 120.400 0.003 0.000 2.025 214 K HA -0.190 4.130 4.320 0.000 0.000 0.207 214 K C 2.218 178.824 176.600 0.010 0.000 1.049 214 K CA 1.182 57.473 56.287 0.007 0.000 0.933 214 K CB 0.090 32.593 32.500 0.006 0.000 0.714 214 K HN 0.191 nan 8.250 nan 0.000 0.438 215 Q N 0.028 119.834 119.800 0.009 0.000 2.167 215 Q HA -0.089 4.252 4.340 0.000 0.000 0.202 215 Q C 2.103 178.112 176.000 0.016 0.000 0.970 215 Q CA 1.603 57.413 55.803 0.012 0.000 0.855 215 Q CB -0.327 28.416 28.738 0.009 0.000 0.911 215 Q HN 0.389 nan 8.270 nan 0.000 0.438 216 T N 1.403 115.965 114.554 0.013 0.000 2.674 216 T HA -0.145 4.205 4.350 0.000 0.000 0.265 216 T C 1.867 176.581 174.700 0.023 0.000 1.039 216 T CA 1.593 63.703 62.100 0.017 0.000 1.150 216 T CB -0.090 68.785 68.868 0.013 0.000 0.864 216 T HN 0.262 nan 8.240 nan 0.000 0.427 217 K N 0.985 121.396 120.400 0.019 0.000 2.063 217 K HA -0.055 4.265 4.320 0.000 0.000 0.208 217 K C 2.414 179.031 176.600 0.028 0.000 1.048 217 K CA 1.269 57.569 56.287 0.021 0.000 0.928 217 K CB -0.309 32.200 32.500 0.016 0.000 0.713 217 K HN 0.279 nan 8.250 nan 0.000 0.442 218 A N 0.921 123.758 122.820 0.027 0.000 1.930 218 A HA -0.098 4.222 4.320 0.000 0.000 0.217 218 A C 2.069 179.688 177.584 0.058 0.000 1.175 218 A CA 1.186 53.243 52.037 0.034 0.000 0.627 218 A CB -0.527 18.489 19.000 0.027 0.000 0.815 218 A HN 0.308 nan 8.150 nan 0.000 0.443 219 L N -1.146 120.110 121.223 0.055 0.000 2.046 219 L HA -0.208 4.132 4.340 0.000 0.000 0.208 219 L C 2.844 179.791 176.870 0.128 0.000 1.077 219 L CA 1.585 56.470 54.840 0.075 0.000 0.747 219 L CB -0.450 41.631 42.059 0.037 0.000 0.896 219 L HN 0.407 nan 8.230 nan 0.000 0.432 220 M N -0.700 118.956 119.600 0.093 0.000 2.159 220 M HA -0.176 4.304 4.480 0.000 0.000 0.263 220 M C 1.078 177.443 176.300 0.108 0.000 1.063 220 M CA 1.587 56.950 55.300 0.105 0.000 1.110 220 M CB -0.118 32.514 32.600 0.053 0.000 1.374 220 M HN 0.060 nan 8.290 nan 0.000 0.411 221 K N 0.011 120.444 120.400 0.055 0.000 2.811 221 K HA 0.084 4.404 4.320 0.000 0.000 0.217 221 K C 0.759 177.325 176.600 -0.057 0.000 1.115 221 K CA -0.078 56.192 56.287 -0.027 0.000 1.179 221 K CB -0.165 32.324 32.500 -0.018 0.000 0.994 221 K HN 0.473 nan 8.250 nan 0.000 0.464 222 H N 0.182 119.254 119.070 0.004 0.000 2.457 222 H HA -0.134 4.422 4.556 0.000 0.000 0.297 222 H C 0.938 176.268 175.328 0.004 0.000 1.092 222 H CA 1.747 57.797 56.048 0.003 0.000 1.309 222 H CB -0.058 29.706 29.762 0.002 0.000 1.382 222 H HN 0.203 nan 8.280 nan 0.000 0.535 223 D N 0.806 120.771 120.400 -0.726 0.000 2.460 223 D HA -0.033 4.607 4.640 0.000 0.000 0.229 223 D C 1.656 177.838 176.300 -0.197 0.000 1.170 223 D CA -0.329 53.419 54.000 -0.420 0.000 0.827 223 D CB -0.155 40.347 40.800 -0.498 0.000 0.973 223 D HN 0.393 nan 8.370 nan 0.000 0.496 224 L N 1.089 122.231 121.223 -0.134 0.000 2.043 224 L HA -0.187 4.153 4.340 0.000 0.000 0.212 224 L C 1.311 178.154 176.870 -0.045 0.000 1.075 224 L CA 1.965 56.764 54.840 -0.069 0.000 0.752 224 L CB -0.568 41.467 42.059 -0.039 0.000 0.891 224 L HN -0.133 nan 8.230 nan 0.000 0.432 225 D N -0.766 119.612 120.400 -0.037 0.000 2.133 225 D HA -0.232 4.408 4.640 0.000 0.000 0.195 225 D C 2.180 178.465 176.300 -0.024 0.000 0.997 225 D CA 1.442 55.428 54.000 -0.023 0.000 0.840 225 D CB -0.019 40.772 40.800 -0.014 0.000 0.947 225 D HN 0.462 nan 8.370 nan 0.000 0.452 226 Q N -0.187 119.591 119.800 -0.036 0.000 2.187 226 Q HA 0.120 4.460 4.340 0.000 0.000 0.199 226 Q C 2.347 178.333 176.000 -0.024 0.000 0.957 226 Q CA 0.234 56.019 55.803 -0.030 0.000 0.857 226 Q CB 0.003 28.719 28.738 -0.036 0.000 0.929 226 Q HN 0.371 nan 8.270 nan 0.000 0.453 227 I N -0.027 120.524 120.570 -0.033 0.000 2.179 227 I HA -0.242 3.928 4.170 0.000 0.000 0.242 227 I C 1.512 177.628 176.117 -0.002 0.000 1.088 227 I CA 0.769 62.059 61.300 -0.016 0.000 1.357 227 I CB -0.335 37.650 38.000 -0.025 0.000 1.051 227 I HN 0.204 nan 8.210 nan 0.000 0.409 228 I N 1.017 121.583 120.570 -0.006 0.000 2.264 228 I HA -0.254 3.916 4.170 0.000 0.000 0.248 228 I C 2.441 178.558 176.117 0.001 0.000 1.111 228 I CA 1.750 63.049 61.300 -0.001 0.000 1.382 228 I CB -1.276 36.721 38.000 -0.004 0.000 1.060 228 I HN 0.365 nan 8.210 nan 0.000 0.418 229 E N -0.151 120.049 120.200 -0.000 0.000 2.072 229 E HA -0.212 4.138 4.350 0.000 0.000 0.191 229 E C 2.353 178.973 176.600 0.033 0.000 0.985 229 E CA 1.347 57.750 56.400 0.005 0.000 0.801 229 E CB -0.323 29.372 29.700 -0.009 0.000 0.750 229 E HN 0.497 nan 8.360 nan 0.000 0.452 230 C N 0.989 120.310 119.300 0.035 0.000 2.413 230 C HA -0.141 4.319 4.460 0.000 0.000 0.276 230 C C 2.567 177.594 174.990 0.062 0.000 1.236 230 C CA 0.632 59.692 59.018 0.070 0.000 1.735 230 C CB -0.906 26.866 27.740 0.053 0.000 2.031 230 C HN 0.365 nan 8.230 nan 0.000 0.474 231 I N 0.867 121.457 120.570 0.035 0.000 2.208 231 I HA -0.178 3.992 4.170 0.000 0.000 0.245 231 I C 2.226 178.313 176.117 -0.050 0.000 1.097 231 I CA 1.931 63.247 61.300 0.027 0.000 1.363 231 I CB -0.533 37.493 38.000 0.043 0.000 1.051 231 I HN 0.396 nan 8.210 nan 0.000 0.413 232 D N -0.564 119.806 120.400 -0.050 0.000 2.123 232 D HA -0.203 4.437 4.640 0.000 0.000 0.200 232 D C 1.996 178.236 176.300 -0.099 0.000 0.976 232 D CA 1.280 55.211 54.000 -0.115 0.000 0.831 232 D CB -0.340 40.424 40.800 -0.060 0.000 0.974 232 D HN 0.383 nan 8.370 nan 0.000 0.469 233 H N 1.533 120.546 119.070 -0.096 0.000 2.319 233 H HA -0.071 4.485 4.556 0.000 0.000 0.299 233 H C 1.794 177.074 175.328 -0.080 0.000 1.092 233 H CA 1.973 57.977 56.048 -0.074 0.000 1.302 233 H CB 0.010 29.750 29.762 -0.037 0.000 1.373 233 H HN 0.131 nan 8.280 nan 0.000 0.497 234 E N -0.207 119.883 120.200 -0.184 0.000 2.085 234 E HA -0.206 4.144 4.350 0.000 0.000 0.194 234 E C 2.398 178.854 176.600 -0.239 0.000 0.994 234 E CA 0.850 57.134 56.400 -0.193 0.000 0.801 234 E CB -0.237 29.444 29.700 -0.033 0.000 0.743 234 E HN 0.625 nan 8.360 nan 0.000 0.453 235 A N 2.006 124.554 122.820 -0.452 0.000 1.892 235 A HA -0.307 4.013 4.320 0.000 0.000 0.218 235 A C 2.062 179.383 177.584 -0.439 0.000 1.188 235 A CA 2.129 53.614 52.037 -0.921 0.000 0.631 235 A CB -0.780 17.375 19.000 -1.408 0.000 0.822 235 A HN 0.455 nan 8.150 nan 0.000 0.447 236 E N -0.166 119.848 120.200 -0.310 0.000 2.118 236 E HA -0.177 4.173 4.350 0.000 0.000 0.195 236 E C 1.878 178.398 176.600 -0.133 0.000 0.992 236 E CA 1.455 57.745 56.400 -0.183 0.000 0.804 236 E CB -0.512 29.113 29.700 -0.126 0.000 0.741 236 E HN 0.652 nan 8.360 nan 0.000 0.458 237 I N 0.139 120.602 120.570 -0.179 0.000 2.286 237 I HA -0.177 3.993 4.170 0.000 0.000 0.245 237 I C 2.364 178.458 176.117 -0.039 0.000 1.104 237 I CA 0.978 62.200 61.300 -0.130 0.000 1.397 237 I CB -0.288 37.593 38.000 -0.198 0.000 1.072 237 I HN 0.067 nan 8.210 nan 0.000 0.417 238 F N 1.256 121.116 119.950 -0.150 0.000 2.095 238 F HA -0.285 4.242 4.527 0.000 0.000 0.298 238 F C 2.553 178.333 175.800 -0.032 0.000 1.104 238 F CA 1.679 59.634 58.000 -0.074 0.000 1.232 238 F CB -0.026 38.977 39.000 0.004 0.000 0.987 238 F HN -0.043 nan 8.300 nan 0.000 0.475 239 M N -0.303 119.424 119.600 0.211 0.000 2.319 239 M HA -0.167 4.313 4.480 0.000 0.000 0.265 239 M C 2.038 178.358 176.300 0.034 0.000 1.068 239 M CA 1.355 56.745 55.300 0.150 0.000 1.118 239 M CB -1.289 31.368 32.600 0.094 0.000 1.395 239 M HN 0.230 nan 8.290 nan 0.000 0.435 240 Q N -0.272 119.522 119.800 -0.010 0.000 2.046 240 Q HA -0.062 4.279 4.340 0.000 0.000 0.200 240 Q C 2.195 178.162 176.000 -0.054 0.000 0.975 240 Q CA 1.308 57.093 55.803 -0.031 0.000 0.836 240 Q CB -0.078 28.637 28.738 -0.037 0.000 0.896 240 Q HN 0.343 nan 8.270 nan 0.000 0.428 241 R N -0.196 120.242 120.500 -0.104 0.000 2.152 241 R HA -0.079 4.261 4.340 0.000 0.000 0.232 241 R C 2.143 178.367 176.300 -0.126 0.000 1.117 241 R CA 0.902 56.918 56.100 -0.140 0.000 0.981 241 R CB -0.561 29.600 30.300 -0.232 0.000 0.870 241 R HN 0.193 nan 8.270 nan 0.000 0.451 242 V N 1.839 121.684 119.914 -0.114 0.000 2.469 242 V HA -0.211 3.909 4.120 0.000 0.000 0.251 242 V C 1.875 177.972 176.094 0.004 0.000 1.064 242 V CA 1.798 64.087 62.300 -0.019 0.000 1.066 242 V CB -0.491 31.386 31.823 0.089 0.000 0.667 242 V HN 0.445 nan 8.190 nan 0.000 0.461 243 Q N 0.904 120.699 119.800 -0.009 0.000 3.041 243 Q HA 0.254 4.594 4.340 0.000 0.000 0.372 243 Q C -0.201 175.788 176.000 -0.019 0.000 1.241 243 Q CA -0.018 55.778 55.803 -0.011 0.000 1.010 243 Q CB 0.519 29.253 28.738 -0.007 0.000 1.467 243 Q HN 0.566 nan 8.270 nan 0.000 0.462 244 S N -0.410 115.278 115.700 -0.021 0.000 2.569 244 S HA 0.542 5.012 4.470 0.000 0.000 0.280 244 S C -2.247 172.344 174.600 -0.015 0.000 1.111 244 S CA -1.321 56.865 58.200 -0.022 0.000 0.887 244 S CB 1.980 65.160 63.200 -0.033 0.000 1.095 244 S HN 0.112 nan 8.310 nan 0.000 0.476 245 P HA -0.105 nan 4.420 nan 0.000 0.215 245 P C 1.038 178.335 177.300 -0.005 0.000 1.153 245 P CA 1.399 64.494 63.100 -0.009 0.000 0.853 245 P CB -0.009 31.685 31.700 -0.010 0.000 0.788 246 E N -0.526 119.669 120.200 -0.009 0.000 2.065 246 E HA -0.233 4.117 4.350 0.000 0.000 0.201 246 E C 2.066 178.671 176.600 0.007 0.000 1.016 246 E CA 1.754 58.151 56.400 -0.005 0.000 0.818 246 E CB -1.001 28.689 29.700 -0.016 0.000 0.749 246 E HN 0.169 nan 8.360 nan 0.000 0.453 247 M N 0.447 120.052 119.600 0.008 0.000 2.080 247 M HA -0.146 4.334 4.480 0.000 0.000 0.260 247 M C 2.401 178.731 176.300 0.050 0.000 1.068 247 M CA 1.944 57.268 55.300 0.040 0.000 1.109 247 M CB -0.762 31.862 32.600 0.039 0.000 1.342 247 M HN 0.205 nan 8.290 nan 0.000 0.405 248 L N -0.328 120.907 121.223 0.020 0.000 1.970 248 L HA 0.052 4.392 4.340 0.000 0.000 0.212 248 L C 1.899 178.780 176.870 0.017 0.000 1.071 248 L CA 2.561 57.406 54.840 0.009 0.000 0.751 248 L CB -2.816 39.239 42.059 -0.006 0.000 0.889 248 L HN 0.677 nan 8.230 nan 0.000 0.432 249 E N 0.000 120.209 120.200 0.015 0.000 2.725 249 E HA 0.000 4.350 4.350 0.000 0.000 0.291 249 E CA 0.000 56.410 56.400 0.016 0.000 0.976 249 E CB 0.000 29.706 29.700 0.010 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440