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 2zct_1_J DATA FIRST_RESID 5 DATA SEQUENCE IPLIGERFPE MEVTTDHGVI KLPDHYVSQG KWFVLFSHPA DFTPVXTTEF DATA SEQUENCE VSFARRYEDF QRLGVDLIGL SVDSVFSHIK WKEWIERHIG VRIPFPIIAD DATA SEQUENCE PQGTVARRLG LLXXXXATHT VRGVFIVDAR GVIRTMLYYP MELGRLVDEI DATA SEQUENCE LRIVKALKLG DSLKRAVPAD WPNNEIIGEG LIVPPPTTED QARARMESGQ DATA SEQUENCE YRSLDWWFCW DTPASRDDVE EARRYLRRAA EKPAKLLYEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.158 176.117 0.068 0.000 1.063 5 I CA 0.000 61.337 61.300 0.062 0.000 1.566 5 I CB 0.000 38.015 38.000 0.025 0.000 1.214 6 P HA 0.448 nan 4.420 nan 0.000 0.282 6 P C -0.489 176.883 177.300 0.120 0.000 1.262 6 P CA 0.279 63.416 63.100 0.061 0.000 0.773 6 P CB 1.258 32.947 31.700 -0.018 0.000 0.879 7 L N 3.302 124.570 121.223 0.075 0.000 2.421 7 L HA 0.405 4.743 4.340 -0.002 0.000 0.263 7 L C 1.336 178.253 176.870 0.078 0.000 1.122 7 L CA -1.444 53.441 54.840 0.077 0.000 0.804 7 L CB 0.286 42.371 42.059 0.043 0.000 1.150 7 L HN 0.381 nan 8.230 nan 0.000 0.457 8 I N -0.767 119.846 120.570 0.072 0.000 2.815 8 I HA 0.239 4.408 4.170 -0.002 0.000 0.291 8 I C 1.182 177.319 176.117 0.033 0.000 1.209 8 I CA 0.485 61.818 61.300 0.056 0.000 1.431 8 I CB -0.086 37.941 38.000 0.046 0.000 1.351 8 I HN 0.874 nan 8.210 nan 0.000 0.585 9 G N 3.073 111.884 108.800 0.019 0.000 2.225 9 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 9 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 9 G C 0.063 174.966 174.900 0.005 0.000 0.988 9 G CA 0.189 45.292 45.100 0.004 0.000 0.625 9 G HN 0.822 nan 8.290 nan 0.000 0.527 10 E N 0.298 120.509 120.200 0.018 0.000 2.283 10 E HA 0.501 4.849 4.350 -0.002 0.000 0.271 10 E C 0.563 177.176 176.600 0.021 0.000 1.031 10 E CA -0.874 55.535 56.400 0.015 0.000 0.868 10 E CB 1.112 30.821 29.700 0.015 0.000 1.094 10 E HN 0.279 nan 8.360 nan 0.000 0.401 11 R N 1.639 122.150 120.500 0.018 0.000 2.543 11 R HA 0.064 4.402 4.340 -0.002 0.000 0.277 11 R C -0.485 175.855 176.300 0.067 0.000 1.074 11 R CA -0.260 55.867 56.100 0.045 0.000 1.076 11 R CB 0.356 30.680 30.300 0.039 0.000 0.993 11 R HN 0.427 nan 8.270 nan 0.000 0.459 12 F N 6.134 126.076 119.950 -0.013 0.000 2.578 12 F HA 0.152 4.678 4.527 -0.003 0.000 0.381 12 F C -1.719 174.081 175.800 -0.000 0.000 1.069 12 F CA -1.626 56.369 58.000 -0.009 0.000 1.231 12 F CB 0.525 39.555 39.000 0.049 0.000 1.086 12 F HN 0.455 nan 8.300 nan 0.000 0.564 13 P HA -0.091 nan 4.420 nan 0.000 0.261 13 P C -0.852 176.391 177.300 -0.095 0.000 1.183 13 P CA 0.277 63.190 63.100 -0.312 0.000 0.761 13 P CB 0.355 31.782 31.700 -0.454 0.000 0.785 14 E N 3.870 124.069 120.200 -0.001 0.000 2.376 14 E HA 0.255 4.604 4.350 -0.002 0.000 0.266 14 E C -0.209 176.408 176.600 0.029 0.000 1.009 14 E CA 0.074 56.508 56.400 0.056 0.000 0.902 14 E CB 0.143 29.864 29.700 0.035 0.000 0.972 14 E HN 0.383 nan 8.360 nan 0.000 0.439 15 M N 1.541 121.177 119.600 0.061 0.000 2.490 15 M HA 0.387 4.866 4.480 -0.002 0.000 0.286 15 M C -1.269 175.046 176.300 0.025 0.000 1.185 15 M CA -0.934 54.385 55.300 0.033 0.000 0.912 15 M CB 1.754 34.373 32.600 0.033 0.000 1.744 15 M HN 0.213 nan 8.290 nan 0.000 0.494 16 E N 1.982 122.183 120.200 0.001 0.000 2.197 16 E HA 0.691 5.040 4.350 -0.002 0.000 0.281 16 E C -1.284 175.302 176.600 -0.023 0.000 0.995 16 E CA -0.838 55.551 56.400 -0.018 0.000 0.808 16 E CB 1.842 31.529 29.700 -0.021 0.000 1.093 16 E HN 0.656 nan 8.360 nan 0.000 0.394 17 V N 0.680 120.567 119.914 -0.045 0.000 3.007 17 V HA 0.609 4.728 4.120 -0.002 0.000 0.311 17 V C -0.517 175.535 176.094 -0.070 0.000 1.120 17 V CA -0.778 61.495 62.300 -0.046 0.000 0.980 17 V CB 1.994 33.794 31.823 -0.038 0.000 1.033 17 V HN 0.588 nan 8.190 nan 0.000 0.429 18 T N 3.260 117.779 114.554 -0.060 0.000 2.767 18 T HA 0.684 5.033 4.350 -0.002 0.000 0.284 18 T C 0.212 174.871 174.700 -0.069 0.000 0.973 18 T CA 0.217 62.273 62.100 -0.073 0.000 0.996 18 T CB 1.050 69.872 68.868 -0.077 0.000 0.927 18 T HN 1.288 nan 8.240 nan 0.000 0.456 19 T N -0.957 113.550 114.554 -0.079 0.000 2.940 19 T HA 0.397 4.746 4.350 -0.002 0.000 0.288 19 T C 0.590 175.267 174.700 -0.039 0.000 1.045 19 T CA -0.896 61.167 62.100 -0.062 0.000 1.018 19 T CB 1.327 70.122 68.868 -0.121 0.000 1.151 19 T HN 0.429 nan 8.240 nan 0.000 0.529 20 D N -1.314 119.083 120.400 -0.004 0.000 2.352 20 D HA -0.020 4.618 4.640 -0.002 0.000 0.232 20 D C 0.950 177.348 176.300 0.163 0.000 1.055 20 D CA 0.594 54.618 54.000 0.041 0.000 0.891 20 D CB -0.630 40.217 40.800 0.078 0.000 0.897 20 D HN 0.844 nan 8.370 nan 0.000 0.529 21 H N -1.086 117.943 119.070 -0.069 0.000 2.827 21 H HA 0.441 4.995 4.556 -0.003 0.000 0.269 21 H C 0.806 176.086 175.328 -0.080 0.000 1.031 21 H CA -0.181 55.826 56.048 -0.069 0.000 1.202 21 H CB 1.149 30.870 29.762 -0.068 0.000 1.511 21 H HN 0.278 nan 8.280 nan 0.000 0.517 22 G N 0.531 109.344 108.800 0.022 0.000 2.353 22 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.424 22 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.424 22 G C -1.404 173.447 174.900 -0.081 0.000 1.320 22 G CA -0.854 44.224 45.100 -0.036 0.000 0.995 22 G HN 0.024 nan 8.290 nan 0.000 0.580 23 V N 1.027 120.892 119.914 -0.083 0.000 2.583 23 V HA 0.640 4.758 4.120 -0.002 0.000 0.287 23 V C 0.934 176.940 176.094 -0.146 0.000 1.051 23 V CA 0.481 62.722 62.300 -0.099 0.000 1.010 23 V CB 0.657 32.440 31.823 -0.066 0.000 0.988 23 V HN 1.045 nan 8.190 nan 0.000 0.478 24 I N 1.434 121.892 120.570 -0.186 0.000 2.994 24 I HA 0.676 4.845 4.170 -0.002 0.000 0.306 24 I C -0.782 175.239 176.117 -0.160 0.000 1.195 24 I CA -1.207 59.939 61.300 -0.257 0.000 1.001 24 I CB 2.279 39.913 38.000 -0.609 0.000 1.244 24 I HN 0.432 nan 8.210 nan 0.000 0.437 25 K N 3.807 124.140 120.400 -0.111 0.000 2.183 25 K HA 0.675 4.994 4.320 -0.002 0.000 0.274 25 K C -1.501 175.066 176.600 -0.056 0.000 1.009 25 K CA -0.566 55.689 56.287 -0.053 0.000 0.888 25 K CB 1.285 33.776 32.500 -0.016 0.000 1.078 25 K HN 0.653 nan 8.250 nan 0.000 0.459 26 L N 6.176 127.395 121.223 -0.005 0.000 2.334 26 L HA 0.441 4.780 4.340 -0.002 0.000 0.273 26 L C -1.616 175.374 176.870 0.200 0.000 1.013 26 L CA -2.143 52.713 54.840 0.027 0.000 0.816 26 L CB 1.996 44.075 42.059 0.034 0.000 1.278 26 L HN 0.630 nan 8.230 nan 0.000 0.431 27 P HA 0.023 nan 4.420 nan 0.000 0.249 27 P C 0.261 177.631 177.300 0.116 0.000 1.229 27 P CA 0.255 63.471 63.100 0.192 0.000 0.788 27 P CB 0.299 32.224 31.700 0.376 0.000 1.072 28 D N -0.333 120.110 120.400 0.072 0.000 2.172 28 D HA -0.228 4.410 4.640 -0.002 0.000 0.196 28 D C 1.844 178.127 176.300 -0.028 0.000 0.999 28 D CA 1.354 55.373 54.000 0.032 0.000 0.856 28 D CB -1.058 39.754 40.800 0.020 0.000 0.934 28 D HN 0.336 nan 8.370 nan 0.000 0.453 29 H N -1.312 117.625 119.070 -0.221 0.000 2.387 29 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 29 H C 1.367 176.413 175.328 -0.470 0.000 1.099 29 H CA 1.647 57.455 56.048 -0.400 0.000 1.315 29 H CB -0.071 29.307 29.762 -0.640 0.000 1.380 29 H HN 0.315 nan 8.280 nan 0.000 0.513 30 Y N -1.799 118.451 120.300 -0.083 0.000 2.301 30 Y HA -0.015 4.534 4.550 -0.003 0.000 0.295 30 Y C 2.651 178.562 175.900 0.019 0.000 1.126 30 Y CA 0.601 58.676 58.100 -0.041 0.000 1.154 30 Y CB -0.146 38.331 38.460 0.028 0.000 1.075 30 Y HN -0.012 nan 8.280 nan 0.000 0.534 31 V N 0.320 120.344 119.914 0.184 0.000 2.278 31 V HA -0.361 3.758 4.120 -0.002 0.000 0.251 31 V C 2.376 178.497 176.094 0.045 0.000 1.062 31 V CA 2.426 64.790 62.300 0.107 0.000 1.038 31 V CB -1.143 30.732 31.823 0.085 0.000 0.646 31 V HN 0.590 nan 8.190 nan 0.000 0.447 32 S N -0.734 114.962 115.700 -0.007 0.000 2.507 32 S HA -0.184 4.285 4.470 -0.002 0.000 0.235 32 S C 1.633 176.204 174.600 -0.048 0.000 0.988 32 S CA 1.209 59.388 58.200 -0.035 0.000 0.944 32 S CB -0.336 62.824 63.200 -0.067 0.000 0.762 32 S HN 0.754 nan 8.310 nan 0.000 0.526 33 Q N 0.212 119.984 119.800 -0.046 0.000 2.282 33 Q HA 0.307 4.646 4.340 -0.002 0.000 0.206 33 Q C 1.061 177.092 176.000 0.051 0.000 0.878 33 Q CA 0.144 55.934 55.803 -0.023 0.000 0.944 33 Q CB 0.356 29.062 28.738 -0.054 0.000 1.100 33 Q HN 0.742 nan 8.270 nan 0.000 0.509 34 G N 2.104 110.949 108.800 0.076 0.000 2.225 34 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.267 34 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.267 34 G C -0.188 174.824 174.900 0.188 0.000 1.024 34 G CA 0.297 45.466 45.100 0.114 0.000 0.784 34 G HN 0.018 nan 8.290 nan 0.000 0.507 35 K N -0.863 119.674 120.400 0.227 0.000 2.164 35 K HA 0.439 4.758 4.320 -0.002 0.000 0.258 35 K C 0.075 176.905 176.600 0.383 0.000 0.951 35 K CA -0.891 55.585 56.287 0.315 0.000 0.844 35 K CB 1.174 33.870 32.500 0.326 0.000 1.099 35 K HN 0.159 nan 8.250 nan 0.000 0.435 36 W N 2.880 124.235 121.300 0.092 0.000 2.093 36 W HA 0.241 4.899 4.660 -0.002 0.000 0.352 36 W C 0.535 177.067 176.519 0.022 0.000 1.294 36 W CA -0.008 57.355 57.345 0.029 0.000 1.290 36 W CB 0.094 29.550 29.460 -0.007 0.000 1.149 36 W HN 0.474 nan 8.180 nan 0.000 0.606 37 F N -0.984 118.939 119.950 -0.044 0.000 2.613 37 F HA 0.756 5.281 4.527 -0.002 0.000 0.310 37 F C -1.403 174.287 175.800 -0.183 0.000 1.085 37 F CA -1.743 56.069 58.000 -0.314 0.000 0.945 37 F CB 0.711 39.157 39.000 -0.923 0.000 1.298 37 F HN -0.074 nan 8.300 nan 0.000 0.455 38 V N 3.862 123.729 119.914 -0.078 0.000 2.334 38 V HA 0.369 4.487 4.120 -0.002 0.000 0.281 38 V C -0.500 175.575 176.094 -0.031 0.000 1.016 38 V CA -0.594 61.667 62.300 -0.065 0.000 0.832 38 V CB 1.294 33.066 31.823 -0.084 0.000 0.999 38 V HN 0.844 nan 8.190 nan 0.000 0.439 39 L N 7.428 128.681 121.223 0.050 0.000 2.264 39 L HA 0.681 5.019 4.340 -0.002 0.000 0.289 39 L C -0.795 176.122 176.870 0.078 0.000 1.044 39 L CA -0.311 54.526 54.840 -0.006 0.000 0.807 39 L CB 0.543 42.694 42.059 0.152 0.000 1.192 39 L HN 0.659 nan 8.230 nan 0.000 0.425 40 F N 2.027 121.911 119.950 -0.111 0.000 2.520 40 F HA 0.757 5.283 4.527 -0.002 0.000 0.322 40 F C -0.293 175.516 175.800 0.015 0.000 1.103 40 F CA -0.758 57.197 58.000 -0.075 0.000 0.926 40 F CB 1.301 40.194 39.000 -0.179 0.000 1.154 40 F HN 0.224 nan 8.300 nan 0.000 0.453 41 S N 1.976 117.694 115.700 0.030 0.000 2.537 41 S HA 0.574 5.042 4.470 -0.002 0.000 0.301 41 S C -1.201 173.205 174.600 -0.323 0.000 1.092 41 S CA -0.688 57.517 58.200 0.007 0.000 1.048 41 S CB 1.011 64.287 63.200 0.127 0.000 1.053 41 S HN 0.676 nan 8.310 nan 0.000 0.501 42 H N 0.501 119.710 119.070 0.231 0.000 2.865 42 H HA 0.244 4.799 4.556 -0.003 0.000 0.362 42 H C -2.349 173.076 175.328 0.162 0.000 1.114 42 H CA -1.631 54.546 56.048 0.214 0.000 1.208 42 H CB 1.831 31.755 29.762 0.270 0.000 1.727 42 H HN 0.253 nan 8.280 nan 0.000 0.534 43 P HA -0.053 nan 4.420 nan 0.000 0.218 43 P C -0.173 177.187 177.300 0.100 0.000 1.148 43 P CA 1.393 64.576 63.100 0.137 0.000 0.822 43 P CB 0.660 32.445 31.700 0.142 0.000 0.784 44 A N -2.074 120.790 122.820 0.074 0.000 2.583 44 A HA 0.403 4.721 4.320 -0.002 0.000 0.292 44 A C -1.550 175.865 177.584 -0.282 0.000 1.045 44 A CA -0.730 51.289 52.037 -0.030 0.000 0.672 44 A CB 0.197 19.167 19.000 -0.049 0.000 1.283 44 A HN -0.229 nan 8.150 nan 0.000 0.419 45 D N -0.357 119.786 120.400 -0.429 0.000 2.360 45 D HA 0.547 5.186 4.640 -0.002 0.000 0.242 45 D C 0.249 175.805 176.300 -1.240 0.000 1.184 45 D CA 0.482 53.710 54.000 -1.287 0.000 0.930 45 D CB -0.157 40.278 40.800 -0.608 0.000 1.161 45 D HN 0.588 nan 8.370 nan 0.000 0.447 46 F N -1.518 117.152 119.950 -2.133 0.000 3.074 46 F HA -0.239 4.286 4.527 -0.003 0.000 0.287 46 F C 0.374 175.766 175.800 -0.680 0.000 0.932 46 F CA 0.480 57.793 58.000 -1.144 0.000 0.995 46 F CB -2.011 36.573 39.000 -0.694 0.000 0.966 46 F HN 0.183 nan 8.300 nan 0.000 0.721 47 T N -2.328 111.915 114.554 -0.517 0.000 2.829 47 T HA 0.521 4.870 4.350 -0.002 0.000 0.280 47 T C -1.180 173.486 174.700 -0.057 0.000 0.999 47 T CA -1.622 60.355 62.100 -0.204 0.000 0.983 47 T CB 2.757 71.535 68.868 -0.149 0.000 0.968 47 T HN -0.128 nan 8.240 nan 0.000 0.446 48 P HA 0.008 nan 4.420 nan 0.000 0.215 48 P C 0.980 178.318 177.300 0.063 0.000 1.157 48 P CA 0.298 63.416 63.100 0.031 0.000 0.859 48 P CB -0.044 31.668 31.700 0.020 0.000 0.786 52 T N 1.547 116.161 114.554 0.101 0.000 2.720 52 T HA -0.091 4.258 4.350 -0.002 0.000 0.268 52 T C 1.542 176.305 174.700 0.105 0.000 1.037 52 T CA 1.963 64.126 62.100 0.105 0.000 1.144 52 T CB -0.373 68.542 68.868 0.079 0.000 0.864 52 T HN 0.503 nan 8.240 nan 0.000 0.444 53 E N 0.387 120.658 120.200 0.119 0.000 2.051 53 E HA -0.025 4.323 4.350 -0.002 0.000 0.192 53 E C 1.984 178.829 176.600 0.409 0.000 0.991 53 E CA 1.052 57.560 56.400 0.179 0.000 0.799 53 E CB -0.307 29.561 29.700 0.279 0.000 0.748 53 E HN 0.409 nan 8.360 nan 0.000 0.449 54 F N 0.757 120.816 119.950 0.182 0.000 2.120 54 F HA -0.208 4.317 4.527 -0.003 0.000 0.300 54 F C 2.342 178.293 175.800 0.252 0.000 1.095 54 F CA 0.705 58.876 58.000 0.285 0.000 1.249 54 F CB -1.064 37.927 39.000 -0.014 0.000 0.995 54 F HN -0.102 nan 8.300 nan 0.000 0.480 55 V N -1.197 118.916 119.914 0.331 0.000 2.358 55 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 55 V C 2.571 178.766 176.094 0.167 0.000 1.047 55 V CA 1.894 64.316 62.300 0.203 0.000 1.035 55 V CB -0.857 31.059 31.823 0.156 0.000 0.658 55 V HN 0.394 nan 8.190 nan 0.000 0.452 56 S N -0.622 115.146 115.700 0.114 0.000 2.356 56 S HA -0.175 4.294 4.470 -0.002 0.000 0.223 56 S C 1.908 176.514 174.600 0.010 0.000 1.032 56 S CA 1.664 59.861 58.200 -0.005 0.000 1.005 56 S CB -0.434 62.677 63.200 -0.148 0.000 0.867 56 S HN 0.513 nan 8.310 nan 0.000 0.449 57 F N 1.766 121.744 119.950 0.047 0.000 2.126 57 F HA -0.084 4.441 4.527 -0.002 0.000 0.299 57 F C 2.661 178.602 175.800 0.235 0.000 1.096 57 F CA 1.100 59.114 58.000 0.024 0.000 1.255 57 F CB -0.565 38.211 39.000 -0.373 0.000 0.997 57 F HN 0.307 nan 8.300 nan 0.000 0.479 58 A N 0.139 123.250 122.820 0.484 0.000 1.902 58 A HA -0.183 4.135 4.320 -0.002 0.000 0.217 58 A C 2.192 179.934 177.584 0.263 0.000 1.181 58 A CA 1.460 53.700 52.037 0.340 0.000 0.623 58 A CB -0.658 18.423 19.000 0.135 0.000 0.818 58 A HN 0.300 nan 8.150 nan 0.000 0.443 59 R N -0.794 119.826 120.500 0.200 0.000 2.127 59 R HA -0.074 4.265 4.340 -0.002 0.000 0.238 59 R C 1.691 178.097 176.300 0.177 0.000 1.134 59 R CA 1.486 57.677 56.100 0.152 0.000 0.975 59 R CB -0.193 30.166 30.300 0.097 0.000 0.865 59 R HN 0.423 nan 8.270 nan 0.000 0.447 60 R N -0.706 119.930 120.500 0.227 0.000 2.356 60 R HA 0.005 4.343 4.340 -0.002 0.000 0.234 60 R C 1.122 177.661 176.300 0.398 0.000 0.929 60 R CA -0.099 56.134 56.100 0.221 0.000 1.084 60 R CB 0.037 30.421 30.300 0.140 0.000 1.105 60 R HN 0.224 nan 8.270 nan 0.000 0.515 61 Y N 1.873 122.355 120.300 0.303 0.000 2.165 61 Y HA -0.290 4.259 4.550 -0.002 0.000 0.286 61 Y C 2.195 178.251 175.900 0.259 0.000 1.155 61 Y CA 1.962 60.260 58.100 0.329 0.000 1.164 61 Y CB 0.084 38.692 38.460 0.247 0.000 0.978 61 Y HN 0.117 nan 8.280 nan 0.000 0.513 62 E N -0.418 119.889 120.200 0.177 0.000 2.110 62 E HA -0.224 4.124 4.350 -0.002 0.000 0.193 62 E C 1.580 178.180 176.600 0.000 0.000 0.988 62 E CA 1.463 57.890 56.400 0.046 0.000 0.804 62 E CB -0.133 29.623 29.700 0.094 0.000 0.745 62 E HN 0.488 nan 8.360 nan 0.000 0.458 63 D N -0.329 120.073 120.400 0.004 0.000 2.144 63 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 63 D C 1.570 177.753 176.300 -0.195 0.000 0.984 63 D CA 0.889 54.832 54.000 -0.094 0.000 0.834 63 D CB -0.275 40.425 40.800 -0.166 0.000 0.955 63 D HN 0.245 nan 8.370 nan 0.000 0.465 64 F N 1.036 120.930 119.950 -0.094 0.000 2.163 64 F HA -0.070 4.456 4.527 -0.002 0.000 0.297 64 F C 2.639 178.350 175.800 -0.149 0.000 1.094 64 F CA 0.791 58.720 58.000 -0.119 0.000 1.290 64 F CB -0.219 38.731 39.000 -0.083 0.000 1.017 64 F HN -0.104 nan 8.300 nan 0.000 0.483 65 Q N 0.135 119.908 119.800 -0.045 0.000 2.077 65 Q HA -0.243 4.095 4.340 -0.002 0.000 0.206 65 Q C 2.295 178.269 176.000 -0.042 0.000 0.989 65 Q CA 1.627 57.366 55.803 -0.106 0.000 0.853 65 Q CB -0.322 28.292 28.738 -0.206 0.000 0.907 65 Q HN 0.403 nan 8.270 nan 0.000 0.418 66 R N 0.224 120.701 120.500 -0.037 0.000 2.117 66 R HA -0.147 4.192 4.340 -0.002 0.000 0.243 66 R C 1.975 178.255 176.300 -0.033 0.000 1.143 66 R CA 1.102 57.187 56.100 -0.025 0.000 0.968 66 R CB -0.259 30.032 30.300 -0.016 0.000 0.863 66 R HN 0.272 nan 8.270 nan 0.000 0.444 67 L N -0.505 120.686 121.223 -0.053 0.000 2.591 67 L HA 0.199 4.537 4.340 -0.002 0.000 0.228 67 L C 0.927 177.738 176.870 -0.099 0.000 1.133 67 L CA 0.198 54.979 54.840 -0.098 0.000 0.880 67 L CB 0.198 42.167 42.059 -0.151 0.000 1.033 67 L HN 0.396 nan 8.230 nan 0.000 0.450 68 G N 1.052 109.835 108.800 -0.027 0.000 2.246 68 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.273 68 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.273 68 G C -0.132 174.813 174.900 0.076 0.000 1.055 68 G CA 0.110 45.225 45.100 0.027 0.000 0.851 68 G HN 0.139 nan 8.290 nan 0.000 0.500 69 V N 0.553 120.516 119.914 0.082 0.000 2.448 69 V HA 0.486 4.605 4.120 -0.002 0.000 0.295 69 V C -0.098 176.053 176.094 0.095 0.000 1.025 69 V CA -1.101 61.290 62.300 0.151 0.000 0.859 69 V CB 1.817 33.780 31.823 0.233 0.000 0.988 69 V HN 0.277 nan 8.190 nan 0.000 0.431 70 D N 3.421 123.853 120.400 0.053 0.000 2.332 70 D HA 0.633 5.271 4.640 -0.002 0.000 0.252 70 D C -0.487 175.712 176.300 -0.168 0.000 1.050 70 D CA -0.195 53.796 54.000 -0.015 0.000 0.970 70 D CB 2.215 43.045 40.800 0.049 0.000 1.141 70 D HN 0.291 nan 8.370 nan 0.000 0.485 71 L N 1.454 122.590 121.223 -0.145 0.000 2.362 71 L HA 0.613 4.952 4.340 -0.002 0.000 0.271 71 L C -0.393 176.275 176.870 -0.338 0.000 1.002 71 L CA -0.792 53.863 54.840 -0.308 0.000 0.818 71 L CB 2.233 44.063 42.059 -0.382 0.000 1.298 71 L HN 0.208 nan 8.230 nan 0.000 0.420 72 I N 1.223 121.438 120.570 -0.592 0.000 2.586 72 I HA 0.535 4.703 4.170 -0.002 0.000 0.288 72 I C -0.103 175.313 176.117 -1.168 0.000 1.147 72 I CA -0.176 60.748 61.300 -0.628 0.000 1.047 72 I CB 1.855 39.636 38.000 -0.365 0.000 1.244 72 I HN 0.633 nan 8.210 nan 0.000 0.429 73 G N 5.994 114.131 108.800 -1.106 0.000 2.528 73 G HA2 0.611 4.569 3.960 -0.002 0.000 0.289 73 G HA3 0.611 4.569 3.960 -0.002 0.000 0.289 73 G C -1.551 173.121 174.900 -0.379 0.000 1.192 73 G CA -0.475 43.986 45.100 -1.066 0.000 0.921 73 G HN 0.567 nan 8.290 nan 0.000 0.512 74 L N -0.201 120.980 121.223 -0.070 0.000 2.493 74 L HA 0.770 5.109 4.340 -0.002 0.000 0.265 74 L C -0.519 176.499 176.870 0.247 0.000 0.954 74 L CA -0.453 54.433 54.840 0.077 0.000 0.844 74 L CB 2.242 44.344 42.059 0.071 0.000 1.302 74 L HN 0.674 nan 8.230 nan 0.000 0.405 75 S N 2.882 118.749 115.700 0.279 0.000 2.533 75 S HA 0.633 5.102 4.470 -0.002 0.000 0.271 75 S C -1.278 173.521 174.600 0.331 0.000 1.143 75 S CA -0.529 57.878 58.200 0.344 0.000 0.891 75 S CB 1.643 65.087 63.200 0.406 0.000 1.105 75 S HN 0.510 nan 8.310 nan 0.000 0.468 76 V N 4.803 124.854 119.914 0.228 0.000 2.153 76 V HA 0.447 4.566 4.120 -0.002 0.000 0.250 76 V C -0.258 175.919 176.094 0.138 0.000 1.334 76 V CA 0.180 62.569 62.300 0.148 0.000 1.249 76 V CB -0.786 31.093 31.823 0.092 0.000 1.371 76 V HN 0.744 nan 8.190 nan 0.000 0.498 77 D N 0.518 121.011 120.400 0.155 0.000 2.710 77 D HA 0.269 4.907 4.640 -0.002 0.000 0.276 77 D C -0.365 175.832 176.300 -0.171 0.000 1.267 77 D CA -0.293 53.748 54.000 0.069 0.000 0.772 77 D CB 2.306 43.207 40.800 0.167 0.000 1.299 77 D HN 0.437 nan 8.370 nan 0.000 0.421 78 S N -0.852 114.743 115.700 -0.174 0.000 2.614 78 S HA 0.246 4.715 4.470 -0.002 0.000 0.265 78 S C 1.813 176.077 174.600 -0.561 0.000 1.303 78 S CA -0.070 57.968 58.200 -0.270 0.000 1.000 78 S CB 1.084 64.278 63.200 -0.009 0.000 0.935 78 S HN 0.443 nan 8.310 nan 0.000 0.551 79 V N -0.916 118.646 119.914 -0.586 0.000 2.380 79 V HA -0.169 3.949 4.120 -0.002 0.000 0.251 79 V C 1.841 177.723 176.094 -0.355 0.000 1.063 79 V CA 1.725 63.700 62.300 -0.542 0.000 1.055 79 V CB -1.722 29.763 31.823 -0.564 0.000 0.657 79 V HN 0.825 nan 8.190 nan 0.000 0.455 80 F N 1.451 121.399 119.950 -0.004 0.000 2.102 80 F HA -0.076 4.450 4.527 -0.001 0.000 0.298 80 F C 2.871 178.751 175.800 0.134 0.000 1.105 80 F CA 1.731 59.770 58.000 0.065 0.000 1.239 80 F CB -0.947 38.083 39.000 0.050 0.000 0.991 80 F HN 0.083 nan 8.300 nan 0.000 0.474 81 S N -0.840 115.026 115.700 0.276 0.000 2.370 81 S HA -0.228 4.241 4.470 -0.002 0.000 0.226 81 S C 1.763 176.600 174.600 0.397 0.000 1.033 81 S CA 1.475 59.874 58.200 0.332 0.000 1.011 81 S CB -0.525 62.833 63.200 0.264 0.000 0.852 81 S HN 0.367 nan 8.310 nan 0.000 0.457 82 H N 1.178 120.370 119.070 0.202 0.000 2.352 82 H HA 0.047 4.602 4.556 -0.001 0.000 0.299 82 H C 2.055 177.483 175.328 0.166 0.000 1.097 82 H CA 1.045 57.225 56.048 0.219 0.000 1.311 82 H CB -0.646 29.187 29.762 0.118 0.000 1.377 82 H HN 0.374 nan 8.280 nan 0.000 0.504 83 I N 0.232 120.967 120.570 0.275 0.000 2.252 83 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 83 I C 2.193 178.453 176.117 0.238 0.000 1.102 83 I CA 0.888 62.307 61.300 0.198 0.000 1.385 83 I CB -0.098 38.002 38.000 0.166 0.000 1.064 83 I HN 0.060 nan 8.210 nan 0.000 0.414 84 K N 0.129 120.721 120.400 0.321 0.000 2.057 84 K HA -0.229 4.090 4.320 -0.002 0.000 0.207 84 K C 1.782 178.670 176.600 0.480 0.000 1.049 84 K CA 1.333 57.872 56.287 0.419 0.000 0.931 84 K CB -0.781 32.029 32.500 0.518 0.000 0.714 84 K HN 0.405 nan 8.250 nan 0.000 0.440 85 W N 2.724 123.995 121.300 -0.050 0.000 2.335 85 W HA -0.156 4.503 4.660 -0.002 0.000 0.311 85 W C 1.709 178.224 176.519 -0.006 0.000 1.213 85 W CA 1.412 58.460 57.345 -0.495 0.000 1.274 85 W CB -0.359 28.624 29.460 -0.795 0.000 1.148 85 W HN 0.037 nan 8.180 nan 0.000 0.498 86 K N -0.104 120.349 120.400 0.088 0.000 2.057 86 K HA -0.199 4.119 4.320 -0.002 0.000 0.207 86 K C 1.959 178.613 176.600 0.091 0.000 1.049 86 K CA 1.899 58.167 56.287 -0.032 0.000 0.931 86 K CB -0.419 32.020 32.500 -0.100 0.000 0.714 86 K HN 0.212 nan 8.250 nan 0.000 0.440 87 E N -0.213 120.093 120.200 0.176 0.000 2.085 87 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 87 E C 1.740 178.496 176.600 0.260 0.000 0.994 87 E CA 1.220 57.731 56.400 0.184 0.000 0.801 87 E CB -0.144 29.684 29.700 0.213 0.000 0.743 87 E HN 0.409 nan 8.360 nan 0.000 0.453 88 W N 1.387 122.842 121.300 0.260 0.000 2.355 88 W HA -0.180 4.478 4.660 -0.002 0.000 0.309 88 W C 1.852 178.563 176.519 0.321 0.000 1.206 88 W CA 1.432 59.012 57.345 0.391 0.000 1.284 88 W CB -0.149 29.625 29.460 0.523 0.000 1.145 88 W HN -0.049 nan 8.180 nan 0.000 0.502 89 I N 0.353 121.242 120.570 0.532 0.000 2.179 89 I HA -0.317 3.852 4.170 -0.002 0.000 0.242 89 I C 2.477 178.607 176.117 0.023 0.000 1.088 89 I CA 2.084 63.566 61.300 0.304 0.000 1.357 89 I CB -0.803 37.323 38.000 0.210 0.000 1.051 89 I HN 0.102 nan 8.210 nan 0.000 0.409 90 E N 1.165 121.366 120.200 0.002 0.000 2.077 90 E HA -0.284 4.064 4.350 -0.002 0.000 0.193 90 E C 2.339 178.863 176.600 -0.126 0.000 0.989 90 E CA 1.190 57.555 56.400 -0.059 0.000 0.800 90 E CB 0.033 29.702 29.700 -0.052 0.000 0.746 90 E HN 0.265 nan 8.360 nan 0.000 0.452 91 R N -0.621 119.774 120.500 -0.175 0.000 2.066 91 R HA -0.120 4.219 4.340 -0.002 0.000 0.232 91 R C 2.233 178.199 176.300 -0.556 0.000 1.131 91 R CA 1.873 57.762 56.100 -0.352 0.000 0.955 91 R CB -0.081 29.983 30.300 -0.393 0.000 0.851 91 R HN 0.356 nan 8.270 nan 0.000 0.432 92 H N -1.335 117.412 119.070 -0.540 0.000 2.520 92 H HA 0.124 4.678 4.556 -0.002 0.000 0.279 92 H C 1.692 176.799 175.328 -0.368 0.000 0.990 92 H CA 1.130 56.810 56.048 -0.614 0.000 1.288 92 H CB 0.624 29.643 29.762 -1.239 0.000 1.446 92 H HN 0.258 nan 8.280 nan 0.000 0.538 93 I N -0.840 119.626 120.570 -0.173 0.000 3.939 93 I HA 0.129 4.298 4.170 -0.002 0.000 0.313 93 I C 1.375 177.466 176.117 -0.043 0.000 1.274 93 I CA 0.551 61.829 61.300 -0.037 0.000 1.301 93 I CB 0.851 38.895 38.000 0.073 0.000 1.105 93 I HN 0.244 nan 8.210 nan 0.000 0.427 94 G N 1.971 110.723 108.800 -0.080 0.000 2.136 94 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.242 94 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.242 94 G C 0.019 174.895 174.900 -0.041 0.000 0.989 94 G CA 0.000 45.059 45.100 -0.069 0.000 0.682 94 G HN 0.164 nan 8.290 nan 0.000 0.522 95 V N 0.479 120.376 119.914 -0.029 0.000 2.409 95 V HA 0.561 4.679 4.120 -0.002 0.000 0.291 95 V C 0.674 176.735 176.094 -0.055 0.000 1.020 95 V CA -0.945 61.342 62.300 -0.022 0.000 0.848 95 V CB 1.584 33.416 31.823 0.015 0.000 0.990 95 V HN 0.492 nan 8.190 nan 0.000 0.430 96 R N 4.940 125.392 120.500 -0.080 0.000 2.389 96 R HA 0.371 4.710 4.340 -0.002 0.000 0.295 96 R C -0.581 175.593 176.300 -0.211 0.000 1.075 96 R CA -0.369 55.654 56.100 -0.127 0.000 1.005 96 R CB 0.488 30.719 30.300 -0.116 0.000 0.987 96 R HN 0.544 nan 8.270 nan 0.000 0.452 97 I N 8.597 128.980 120.570 -0.311 0.000 2.301 97 I HA 0.186 4.354 4.170 -0.002 0.000 0.292 97 I C -1.473 174.251 176.117 -0.655 0.000 1.046 97 I CA -2.676 58.264 61.300 -0.599 0.000 1.282 97 I CB 1.171 38.703 38.000 -0.779 0.000 1.409 97 I HN 0.695 nan 8.210 nan 0.000 0.484 98 P HA 0.026 nan 4.420 nan 0.000 0.245 98 P C 0.063 177.188 177.300 -0.292 0.000 1.203 98 P CA 0.444 63.246 63.100 -0.496 0.000 0.792 98 P CB 0.124 31.332 31.700 -0.820 0.000 0.997 99 F N 0.754 120.552 119.950 -0.254 0.000 2.399 99 F HA 0.746 5.271 4.527 -0.003 0.000 0.328 99 F C -2.564 172.923 175.800 -0.521 0.000 1.084 99 F CA -3.997 53.863 58.000 -0.234 0.000 1.053 99 F CB -0.696 38.194 39.000 -0.182 0.000 1.209 99 F HN -0.298 nan 8.300 nan 0.000 0.502 100 P HA 0.310 nan 4.420 nan 0.000 0.272 100 P C -0.782 176.309 177.300 -0.347 0.000 1.230 100 P CA -0.029 62.597 63.100 -0.790 0.000 0.788 100 P CB 1.536 32.865 31.700 -0.618 0.000 0.949 101 I N 1.773 122.164 120.570 -0.299 0.000 2.466 101 I HA 0.344 4.513 4.170 -0.002 0.000 0.289 101 I C 0.522 176.621 176.117 -0.029 0.000 1.026 101 I CA -1.133 60.040 61.300 -0.212 0.000 1.078 101 I CB 1.666 39.463 38.000 -0.338 0.000 1.249 101 I HN 0.154 nan 8.210 nan 0.000 0.429 102 I N 5.116 125.670 120.570 -0.026 0.000 2.533 102 I HA 0.167 4.335 4.170 -0.002 0.000 0.284 102 I C 0.848 177.114 176.117 0.248 0.000 1.109 102 I CA 0.196 61.527 61.300 0.051 0.000 1.412 102 I CB 0.844 38.851 38.000 0.011 0.000 1.396 102 I HN 0.656 nan 8.210 nan 0.000 0.543 103 A N 4.885 127.791 122.820 0.144 0.000 2.302 103 A HA 0.252 4.571 4.320 -0.002 0.000 0.295 103 A C -0.038 177.557 177.584 0.018 0.000 1.235 103 A CA -0.223 51.817 52.037 0.006 0.000 0.876 103 A CB 0.039 18.894 19.000 -0.243 0.000 1.133 103 A HN 0.719 nan 8.150 nan 0.000 0.533 104 D N 3.315 123.756 120.400 0.070 0.000 2.963 104 D HA 0.263 4.902 4.640 -0.002 0.000 0.361 104 D C -2.494 173.830 176.300 0.039 0.000 1.317 104 D CA -1.601 52.432 54.000 0.055 0.000 0.832 104 D CB 0.703 41.556 40.800 0.089 0.000 1.135 104 D HN 0.317 nan 8.370 nan 0.000 0.476 105 P HA 0.044 nan 4.420 nan 0.000 0.271 105 P C 0.303 177.611 177.300 0.014 0.000 1.218 105 P CA 0.357 63.464 63.100 0.011 0.000 0.780 105 P CB 1.003 32.702 31.700 -0.002 0.000 0.901 106 Q N 1.260 121.069 119.800 0.015 0.000 2.305 106 Q HA -0.256 4.083 4.340 -0.002 0.000 0.203 106 Q C 0.786 176.795 176.000 0.015 0.000 0.663 106 Q CA 1.566 57.377 55.803 0.012 0.000 1.389 106 Q CB -2.762 25.981 28.738 0.008 0.000 1.566 106 Q HN 0.799 nan 8.270 nan 0.000 0.755 107 G N -0.839 107.975 108.800 0.024 0.000 2.179 107 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.257 107 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.257 107 G C 0.563 175.477 174.900 0.025 0.000 1.010 107 G CA 1.054 46.173 45.100 0.031 0.000 0.736 107 G HN 0.550 nan 8.290 nan 0.000 0.513 108 T N -0.026 114.538 114.554 0.017 0.000 2.652 108 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 108 T C 2.599 177.302 174.700 0.005 0.000 1.039 108 T CA 1.894 63.999 62.100 0.007 0.000 1.153 108 T CB -0.222 68.648 68.868 0.002 0.000 0.863 108 T HN 0.350 nan 8.240 nan 0.000 0.428 109 V N 1.767 121.689 119.914 0.013 0.000 2.295 109 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 109 V C 2.917 179.020 176.094 0.015 0.000 1.049 109 V CA 1.656 63.962 62.300 0.010 0.000 1.024 109 V CB -1.308 30.532 31.823 0.029 0.000 0.648 109 V HN 0.544 nan 8.190 nan 0.000 0.447 110 A N -0.065 122.782 122.820 0.046 0.000 1.940 110 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 110 A C 2.400 180.018 177.584 0.056 0.000 1.176 110 A CA 1.850 53.931 52.037 0.073 0.000 0.631 110 A CB -0.488 18.564 19.000 0.087 0.000 0.814 110 A HN 0.511 nan 8.150 nan 0.000 0.446 111 R N -1.372 119.146 120.500 0.031 0.000 2.090 111 R HA -0.017 4.321 4.340 -0.002 0.000 0.228 111 R C 2.411 178.711 176.300 -0.000 0.000 1.110 111 R CA 0.889 57.000 56.100 0.019 0.000 0.973 111 R CB -0.273 30.032 30.300 0.009 0.000 0.869 111 R HN 0.337 nan 8.270 nan 0.000 0.440 112 R N 1.134 121.620 120.500 -0.023 0.000 2.115 112 R HA -0.041 4.297 4.340 -0.002 0.000 0.230 112 R C 1.738 177.981 176.300 -0.095 0.000 1.111 112 R CA 1.088 57.151 56.100 -0.062 0.000 0.976 112 R CB -0.121 30.131 30.300 -0.081 0.000 0.870 112 R HN 0.247 nan 8.270 nan 0.000 0.445 113 L N -0.419 120.756 121.223 -0.081 0.000 2.612 113 L HA 0.150 4.489 4.340 -0.002 0.000 0.230 113 L C 1.049 177.982 176.870 0.105 0.000 1.140 113 L CA 0.516 55.306 54.840 -0.083 0.000 0.896 113 L CB 0.123 42.097 42.059 -0.142 0.000 1.065 113 L HN 0.385 nan 8.230 nan 0.000 0.447 114 G N 0.304 109.145 108.800 0.069 0.000 2.153 114 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.252 114 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.252 114 G C 0.713 175.680 174.900 0.112 0.000 0.994 114 G CA 0.298 45.446 45.100 0.079 0.000 0.698 114 G HN 0.370 nan 8.290 nan 0.000 0.521 115 L N -1.258 120.057 121.223 0.153 0.000 2.558 115 L HA 0.491 4.829 4.340 -0.002 0.000 0.225 115 L C 1.468 178.401 176.870 0.106 0.000 1.128 115 L CA 0.441 55.387 54.840 0.177 0.000 0.868 115 L CB 0.045 42.248 42.059 0.240 0.000 1.006 115 L HN 0.353 nan 8.230 nan 0.000 0.454 122 T N -2.370 111.983 114.554 -0.334 0.000 3.145 122 T HA 0.200 4.549 4.350 -0.002 0.000 0.255 122 T C 0.832 175.487 174.700 -0.075 0.000 1.039 122 T CA 0.797 62.812 62.100 -0.141 0.000 0.928 122 T CB -0.539 68.295 68.868 -0.056 0.000 1.029 122 T HN 0.632 nan 8.240 nan 0.000 0.554 123 H N 2.342 121.442 119.070 0.049 0.000 2.457 123 H HA -0.061 4.494 4.556 -0.002 0.000 0.297 123 H C 2.468 177.837 175.328 0.068 0.000 1.092 123 H CA 1.889 57.970 56.048 0.054 0.000 1.309 123 H CB -0.775 29.011 29.762 0.041 0.000 1.382 123 H HN 0.673 nan 8.280 nan 0.000 0.535 124 T N -1.452 113.197 114.554 0.159 0.000 3.148 124 T HA 0.088 4.436 4.350 -0.002 0.000 0.253 124 T C 1.032 175.822 174.700 0.151 0.000 1.134 124 T CA -0.036 62.146 62.100 0.138 0.000 1.051 124 T CB -0.534 68.392 68.868 0.096 0.000 0.959 124 T HN -0.046 nan 8.240 nan 0.000 0.525 125 V N 2.925 122.920 119.914 0.136 0.000 2.157 125 V HA 0.339 4.457 4.120 -0.002 0.000 0.241 125 V C 0.916 177.089 176.094 0.132 0.000 1.349 125 V CA -0.065 62.323 62.300 0.146 0.000 1.319 125 V CB -0.829 31.070 31.823 0.126 0.000 1.421 125 V HN 0.379 nan 8.190 nan 0.000 0.501 126 R N 1.838 122.429 120.500 0.152 0.000 2.526 126 R HA 0.213 4.552 4.340 -0.002 0.000 0.346 126 R C 0.955 177.282 176.300 0.046 0.000 0.926 126 R CA 0.151 56.305 56.100 0.090 0.000 1.147 126 R CB 1.153 31.538 30.300 0.141 0.000 1.629 126 R HN 0.620 nan 8.270 nan 0.000 0.516 127 G N 1.183 110.021 108.800 0.064 0.000 2.432 127 G HA2 0.277 4.235 3.960 -0.002 0.000 0.239 127 G HA3 0.277 4.235 3.960 -0.002 0.000 0.239 127 G C -0.128 174.574 174.900 -0.329 0.000 1.291 127 G CA 0.004 44.877 45.100 -0.379 0.000 0.863 127 G HN -0.086 nan 8.290 nan 0.000 0.560 128 V N 2.479 122.049 119.914 -0.574 0.000 2.417 128 V HA 0.489 4.608 4.120 -0.002 0.000 0.291 128 V C -0.773 175.004 176.094 -0.528 0.000 1.024 128 V CA -0.509 61.627 62.300 -0.272 0.000 0.861 128 V CB 1.145 32.924 31.823 -0.073 0.000 0.985 128 V HN 0.541 nan 8.190 nan 0.000 0.436 129 F N 4.824 124.751 119.950 -0.038 0.000 2.449 129 F HA 0.605 5.131 4.527 -0.002 0.000 0.342 129 F C 0.089 175.823 175.800 -0.110 0.000 1.127 129 F CA -0.620 57.361 58.000 -0.032 0.000 0.975 129 F CB 1.433 40.491 39.000 0.097 0.000 1.146 129 F HN 0.234 nan 8.300 nan 0.000 0.444 130 I N 4.565 125.157 120.570 0.036 0.000 2.312 130 I HA 0.447 4.616 4.170 -0.002 0.000 0.290 130 I C -0.818 175.209 176.117 -0.150 0.000 1.008 130 I CA -0.762 60.529 61.300 -0.014 0.000 1.226 130 I CB 1.188 39.256 38.000 0.114 0.000 1.371 130 I HN 0.223 nan 8.210 nan 0.000 0.468 131 V N 5.359 125.008 119.914 -0.442 0.000 2.540 131 V HA 0.260 4.379 4.120 -0.002 0.000 0.302 131 V C -0.315 175.315 176.094 -0.775 0.000 1.035 131 V CA -0.777 61.113 62.300 -0.684 0.000 0.873 131 V CB 1.972 33.010 31.823 -1.308 0.000 0.992 131 V HN 0.787 nan 8.190 nan 0.000 0.428 132 D N 4.105 123.908 120.400 -0.994 0.000 2.451 132 D HA 0.377 5.016 4.640 -0.002 0.000 0.259 132 D C 1.127 176.901 176.300 -0.878 0.000 1.201 132 D CA -0.081 52.862 54.000 -1.762 0.000 1.028 132 D CB 1.302 40.988 40.800 -1.858 0.000 1.095 132 D HN 0.514 nan 8.370 nan 0.000 0.539 133 A N -0.469 121.891 122.820 -0.766 0.000 2.248 133 A HA -0.092 4.227 4.320 -0.002 0.000 0.210 133 A C 1.695 179.221 177.584 -0.096 0.000 1.174 133 A CA 0.645 52.584 52.037 -0.164 0.000 0.750 133 A CB -0.592 18.446 19.000 0.065 0.000 0.780 133 A HN 0.521 nan 8.150 nan 0.000 0.478 134 R N -1.385 119.013 120.500 -0.169 0.000 2.393 134 R HA 0.275 4.613 4.340 -0.002 0.000 0.244 134 R C 1.081 177.346 176.300 -0.057 0.000 0.920 134 R CA 0.426 56.477 56.100 -0.081 0.000 1.076 134 R CB 0.131 30.385 30.300 -0.076 0.000 1.119 134 R HN 0.556 nan 8.270 nan 0.000 0.524 135 G N 1.186 109.938 108.800 -0.080 0.000 2.147 135 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.244 135 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.244 135 G C 0.051 174.936 174.900 -0.026 0.000 1.005 135 G CA 0.045 45.146 45.100 0.002 0.000 0.713 135 G HN 0.145 nan 8.290 nan 0.000 0.515 136 V N 1.357 121.188 119.914 -0.137 0.000 2.481 136 V HA 0.477 4.596 4.120 -0.002 0.000 0.286 136 V C 1.157 177.168 176.094 -0.139 0.000 1.042 136 V CA -0.802 61.438 62.300 -0.101 0.000 0.928 136 V CB 1.647 33.401 31.823 -0.115 0.000 0.986 136 V HN 0.315 nan 8.190 nan 0.000 0.462 137 I N 6.055 126.610 120.570 -0.026 0.000 2.517 137 I HA 0.186 4.355 4.170 -0.002 0.000 0.285 137 I C 1.221 177.324 176.117 -0.022 0.000 1.106 137 I CA 0.000 61.308 61.300 0.014 0.000 1.402 137 I CB 0.476 38.566 38.000 0.150 0.000 1.399 137 I HN 0.615 nan 8.210 nan 0.000 0.535 138 R N 3.291 123.762 120.500 -0.048 0.000 2.250 138 R HA 0.292 4.631 4.340 -0.002 0.000 0.194 138 R C -0.042 176.284 176.300 0.043 0.000 0.927 138 R CA 0.396 56.487 56.100 -0.015 0.000 1.052 138 R CB 0.461 30.743 30.300 -0.029 0.000 1.055 138 R HN 0.538 nan 8.270 nan 0.000 0.537 139 T N 0.704 115.287 114.554 0.049 0.000 2.942 139 T HA 0.547 4.895 4.350 -0.002 0.000 0.327 139 T C -0.911 173.786 174.700 -0.005 0.000 1.360 139 T CA -0.509 61.616 62.100 0.042 0.000 1.055 139 T CB 2.514 71.421 68.868 0.065 0.000 1.261 139 T HN -0.133 nan 8.240 nan 0.000 0.485 140 M N 2.983 122.554 119.600 -0.048 0.000 2.393 140 M HA 0.595 5.073 4.480 -0.002 0.000 0.299 140 M C -1.588 174.578 176.300 -0.222 0.000 1.103 140 M CA -0.707 54.447 55.300 -0.244 0.000 0.910 140 M CB 2.202 34.674 32.600 -0.213 0.000 1.659 140 M HN 0.305 nan 8.290 nan 0.000 0.445 141 L N 2.690 123.672 121.223 -0.402 0.000 2.386 141 L HA 0.540 4.879 4.340 -0.002 0.000 0.271 141 L C -1.614 175.011 176.870 -0.409 0.000 0.993 141 L CA -0.723 54.009 54.840 -0.180 0.000 0.819 141 L CB 1.748 43.860 42.059 0.088 0.000 1.294 141 L HN 0.638 nan 8.230 nan 0.000 0.414 142 Y N 1.787 122.091 120.300 0.007 0.000 2.787 142 Y HA 0.391 4.940 4.550 -0.003 0.000 0.352 142 Y C -0.721 175.188 175.900 0.015 0.000 1.027 142 Y CA -0.650 57.456 58.100 0.010 0.000 1.219 142 Y CB 0.492 38.926 38.460 -0.043 0.000 1.110 142 Y HN 0.326 nan 8.280 nan 0.000 0.614 143 Y N 4.063 124.401 120.300 0.063 0.000 2.304 143 Y HA 0.317 4.866 4.550 -0.003 0.000 0.328 143 Y C -1.855 174.087 175.900 0.070 0.000 1.123 143 Y CA -2.564 55.570 58.100 0.057 0.000 1.218 143 Y CB 0.598 39.077 38.460 0.032 0.000 1.207 143 Y HN 0.313 nan 8.280 nan 0.000 0.495 144 P HA 0.060 nan 4.420 nan 0.000 0.277 144 P C 0.467 177.850 177.300 0.138 0.000 1.271 144 P CA -0.406 62.777 63.100 0.138 0.000 0.795 144 P CB 0.803 32.552 31.700 0.083 0.000 1.101 145 M N -0.074 119.595 119.600 0.116 0.000 2.279 145 M HA -0.125 4.354 4.480 -0.002 0.000 0.264 145 M C 1.364 177.717 176.300 0.088 0.000 1.062 145 M CA 1.861 57.228 55.300 0.113 0.000 1.099 145 M CB -0.913 31.757 32.600 0.118 0.000 1.394 145 M HN 0.246 nan 8.290 nan 0.000 0.426 146 E N 1.496 121.734 120.200 0.064 0.000 2.489 146 E HA 0.068 4.416 4.350 -0.002 0.000 0.193 146 E C -0.191 176.449 176.600 0.067 0.000 1.057 146 E CA 0.119 56.547 56.400 0.047 0.000 0.866 146 E CB 0.132 29.843 29.700 0.018 0.000 0.916 146 E HN 0.561 nan 8.360 nan 0.000 0.500 147 L N 0.920 122.205 121.223 0.103 0.000 2.446 147 L HA 0.554 4.893 4.340 -0.002 0.000 0.268 147 L C -0.141 176.816 176.870 0.145 0.000 0.975 147 L CA -0.438 54.481 54.840 0.132 0.000 0.848 147 L CB 1.867 44.028 42.059 0.171 0.000 1.225 147 L HN 0.024 nan 8.230 nan 0.000 0.410 148 G N 3.748 112.596 108.800 0.079 0.000 2.491 148 G HA2 0.286 4.244 3.960 -0.002 0.000 0.238 148 G HA3 0.286 4.244 3.960 -0.002 0.000 0.238 148 G C -0.020 174.799 174.900 -0.135 0.000 1.277 148 G CA -0.473 44.629 45.100 0.005 0.000 0.851 148 G HN 0.730 nan 8.290 nan 0.000 0.573 149 R N -0.355 119.939 120.500 -0.343 0.000 2.774 149 R HA 0.205 4.544 4.340 -0.002 0.000 0.269 149 R C -0.113 175.916 176.300 -0.452 0.000 1.068 149 R CA -0.590 55.053 56.100 -0.761 0.000 1.180 149 R CB 0.446 30.361 30.300 -0.642 0.000 1.077 149 R HN 0.337 nan 8.270 nan 0.000 0.513 150 L N 2.742 123.704 121.223 -0.436 0.000 2.288 150 L HA 0.129 4.468 4.340 -0.002 0.000 0.283 150 L C 0.453 177.169 176.870 -0.257 0.000 1.072 150 L CA 0.183 54.892 54.840 -0.219 0.000 0.862 150 L CB 1.306 43.321 42.059 -0.073 0.000 1.245 150 L HN 0.546 nan 8.230 nan 0.000 0.432 151 V N 3.065 122.784 119.914 -0.325 0.000 2.515 151 V HA -0.172 3.946 4.120 -0.002 0.000 0.250 151 V C 1.659 177.587 176.094 -0.277 0.000 1.058 151 V CA 1.596 63.642 62.300 -0.423 0.000 1.064 151 V CB -0.587 30.821 31.823 -0.691 0.000 0.675 151 V HN 0.726 nan 8.190 nan 0.000 0.461 152 D N 0.014 120.284 120.400 -0.217 0.000 2.221 152 D HA -0.196 4.443 4.640 -0.002 0.000 0.204 152 D C 2.169 178.371 176.300 -0.163 0.000 0.982 152 D CA 1.369 55.248 54.000 -0.201 0.000 0.857 152 D CB 0.017 40.769 40.800 -0.080 0.000 0.934 152 D HN 0.491 nan 8.370 nan 0.000 0.475 153 E N 1.075 121.218 120.200 -0.095 0.000 2.106 153 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 153 E C 2.136 178.713 176.600 -0.037 0.000 0.984 153 E CA 0.538 56.921 56.400 -0.029 0.000 0.806 153 E CB -0.338 29.372 29.700 0.017 0.000 0.750 153 E HN 0.312 nan 8.360 nan 0.000 0.458 154 I N 0.117 120.652 120.570 -0.058 0.000 2.286 154 I HA -0.255 3.913 4.170 -0.002 0.000 0.248 154 I C 2.304 178.388 176.117 -0.055 0.000 1.115 154 I CA 0.792 62.109 61.300 0.028 0.000 1.392 154 I CB -0.267 37.819 38.000 0.143 0.000 1.065 154 I HN 0.150 nan 8.210 nan 0.000 0.418 155 L N 0.270 121.286 121.223 -0.346 0.000 2.046 155 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 155 L C 2.828 179.402 176.870 -0.494 0.000 1.077 155 L CA 1.324 55.691 54.840 -0.789 0.000 0.747 155 L CB -0.519 40.630 42.059 -1.517 0.000 0.896 155 L HN 0.214 nan 8.230 nan 0.000 0.432 156 R N 0.443 120.818 120.500 -0.208 0.000 2.081 156 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 156 R C 2.286 178.645 176.300 0.098 0.000 1.131 156 R CA 1.459 57.642 56.100 0.138 0.000 0.960 156 R CB -0.230 30.182 30.300 0.187 0.000 0.856 156 R HN 0.308 nan 8.270 nan 0.000 0.436 157 I N 0.031 120.626 120.570 0.042 0.000 2.142 157 I HA -0.290 3.878 4.170 -0.002 0.000 0.240 157 I C 2.294 178.425 176.117 0.024 0.000 1.078 157 I CA 1.212 62.546 61.300 0.056 0.000 1.343 157 I CB -0.220 37.823 38.000 0.072 0.000 1.046 157 I HN 0.021 nan 8.210 nan 0.000 0.405 158 V N 0.879 120.779 119.914 -0.023 0.000 2.295 158 V HA -0.297 3.821 4.120 -0.002 0.000 0.246 158 V C 2.503 178.446 176.094 -0.252 0.000 1.049 158 V CA 2.006 64.212 62.300 -0.157 0.000 1.024 158 V CB -0.688 31.034 31.823 -0.168 0.000 0.648 158 V HN 0.369 nan 8.190 nan 0.000 0.447 159 K N 1.342 121.671 120.400 -0.119 0.000 2.032 159 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 159 K C 2.041 178.614 176.600 -0.046 0.000 1.048 159 K CA 2.089 58.355 56.287 -0.036 0.000 0.927 159 K CB -0.864 31.758 32.500 0.203 0.000 0.712 159 K HN 0.382 nan 8.250 nan 0.000 0.441 160 A N 0.447 123.264 122.820 -0.005 0.000 1.930 160 A HA -0.053 4.265 4.320 -0.002 0.000 0.217 160 A C 2.292 179.794 177.584 -0.136 0.000 1.175 160 A CA 1.524 53.488 52.037 -0.123 0.000 0.627 160 A CB -0.631 18.342 19.000 -0.045 0.000 0.815 160 A HN 0.325 nan 8.150 nan 0.000 0.443 161 L N -0.793 120.395 121.223 -0.057 0.000 2.017 161 L HA -0.196 4.142 4.340 -0.002 0.000 0.208 161 L C 2.598 179.482 176.870 0.022 0.000 1.073 161 L CA 1.738 56.599 54.840 0.035 0.000 0.745 161 L CB -0.398 41.797 42.059 0.228 0.000 0.894 161 L HN 0.333 nan 8.230 nan 0.000 0.432 162 K N -0.460 119.855 120.400 -0.140 0.000 2.097 162 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 162 K C 2.015 178.577 176.600 -0.063 0.000 1.049 162 K CA 1.001 57.214 56.287 -0.124 0.000 0.933 162 K CB -0.189 32.116 32.500 -0.326 0.000 0.717 162 K HN 0.046 nan 8.250 nan 0.000 0.442 163 L N 0.810 121.971 121.223 -0.104 0.000 1.994 163 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 163 L C 2.244 179.049 176.870 -0.108 0.000 1.071 163 L CA 2.062 56.836 54.840 -0.111 0.000 0.745 163 L CB -1.230 40.713 42.059 -0.192 0.000 0.892 163 L HN 0.244 nan 8.230 nan 0.000 0.431 164 G N -1.141 107.575 108.800 -0.139 0.000 2.513 164 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.219 164 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.219 164 G C 1.301 176.183 174.900 -0.030 0.000 1.160 164 G CA 1.076 46.114 45.100 -0.103 0.000 0.767 164 G HN 0.415 nan 8.290 nan 0.000 0.571 165 D N 0.439 120.849 120.400 0.018 0.000 2.104 165 D HA -0.121 4.517 4.640 -0.002 0.000 0.194 165 D C 2.997 179.320 176.300 0.040 0.000 0.994 165 D CA 1.748 55.782 54.000 0.057 0.000 0.830 165 D CB -0.414 40.468 40.800 0.135 0.000 0.959 165 D HN 0.478 nan 8.370 nan 0.000 0.452 166 S N -0.579 115.136 115.700 0.026 0.000 2.461 166 S HA -0.033 4.436 4.470 -0.002 0.000 0.228 166 S C 1.509 176.119 174.600 0.017 0.000 1.005 166 S CA 0.296 58.511 58.200 0.026 0.000 0.942 166 S CB 0.057 63.269 63.200 0.021 0.000 0.776 166 S HN 0.040 nan 8.310 nan 0.000 0.514 167 L N 1.086 122.309 121.223 0.001 0.000 2.640 167 L HA 0.462 4.800 4.340 -0.002 0.000 0.230 167 L C 0.917 177.791 176.870 0.006 0.000 1.123 167 L CA 0.221 55.064 54.840 0.004 0.000 0.900 167 L CB -1.280 40.773 42.059 -0.009 0.000 1.146 167 L HN 0.402 nan 8.230 nan 0.000 0.484 168 K N 1.370 121.772 120.400 0.003 0.000 3.419 168 K HA -0.206 4.112 4.320 -0.002 0.000 0.272 168 K C -0.592 175.998 176.600 -0.016 0.000 0.973 168 K CA 0.390 56.679 56.287 0.003 0.000 0.749 168 K CB -0.391 32.120 32.500 0.019 0.000 1.403 168 K HN 0.105 nan 8.250 nan 0.000 0.456 169 R N -0.273 120.202 120.500 -0.041 0.000 2.725 169 R HA 0.558 4.897 4.340 -0.002 0.000 0.277 169 R C -0.516 175.727 176.300 -0.094 0.000 0.987 169 R CA -0.156 55.903 56.100 -0.068 0.000 0.901 169 R CB 1.863 32.116 30.300 -0.079 0.000 1.207 169 R HN 0.282 nan 8.270 nan 0.000 0.463 170 A N 1.436 124.197 122.820 -0.099 0.000 2.271 170 A HA 0.628 4.947 4.320 -0.002 0.000 0.288 170 A C -0.420 177.061 177.584 -0.171 0.000 1.094 170 A CA -0.461 51.506 52.037 -0.117 0.000 0.828 170 A CB 0.866 19.805 19.000 -0.101 0.000 1.091 170 A HN 0.324 nan 8.150 nan 0.000 0.493 171 V N 3.130 122.934 119.914 -0.184 0.000 2.444 171 V HA 0.427 4.545 4.120 -0.002 0.000 0.294 171 V C -1.997 174.027 176.094 -0.117 0.000 1.022 171 V CA -1.112 61.030 62.300 -0.264 0.000 0.850 171 V CB 1.402 33.019 31.823 -0.343 0.000 0.992 171 V HN 0.947 nan 8.190 nan 0.000 0.426 172 P HA 0.349 nan 4.420 nan 0.000 0.276 172 P C -0.284 177.059 177.300 0.071 0.000 1.261 172 P CA -0.311 62.790 63.100 0.002 0.000 0.800 172 P CB 0.885 32.601 31.700 0.027 0.000 1.066 173 A N 1.474 124.321 122.820 0.045 0.000 2.584 173 A HA 0.001 4.320 4.320 -0.002 0.000 0.239 173 A C 0.804 178.441 177.584 0.087 0.000 1.043 173 A CA 0.809 52.880 52.037 0.057 0.000 0.756 173 A CB -0.996 18.026 19.000 0.035 0.000 0.963 173 A HN 0.745 nan 8.150 nan 0.000 0.511 174 D N -0.699 119.759 120.400 0.096 0.000 3.079 174 D HA -0.183 4.455 4.640 -0.002 0.000 0.214 174 D C -0.145 176.215 176.300 0.101 0.000 1.145 174 D CA 1.518 55.564 54.000 0.077 0.000 0.958 174 D CB -1.895 38.922 40.800 0.029 0.000 1.117 174 D HN 0.828 nan 8.370 nan 0.000 0.416 175 W N 3.138 124.426 121.300 -0.020 0.000 2.293 175 W HA 0.141 4.799 4.660 -0.002 0.000 0.342 175 W C -1.451 175.059 176.519 -0.015 0.000 1.274 175 W CA -0.478 56.854 57.345 -0.022 0.000 1.290 175 W CB 0.514 29.963 29.460 -0.018 0.000 1.176 175 W HN -0.105 nan 8.180 nan 0.000 0.570 176 P HA 0.053 nan 4.420 nan 0.000 0.253 176 P C -0.445 176.493 177.300 -0.603 0.000 1.459 176 P CA 0.496 62.695 63.100 -1.502 0.000 0.908 176 P CB 0.288 31.015 31.700 -1.621 0.000 1.470 177 N N 0.482 118.992 118.700 -0.317 0.000 2.467 177 N HA 0.045 4.784 4.740 -0.002 0.000 0.278 177 N C 0.098 175.551 175.510 -0.095 0.000 1.306 177 N CA -0.167 52.777 53.050 -0.177 0.000 0.905 177 N CB -0.227 38.176 38.487 -0.140 0.000 1.236 177 N HN 0.227 nan 8.380 nan 0.000 0.509 178 N N 1.157 119.815 118.700 -0.070 0.000 2.492 178 N HA -0.023 4.715 4.740 -0.002 0.000 0.262 178 N C 0.466 175.940 175.510 -0.060 0.000 1.202 178 N CA 0.403 53.438 53.050 -0.026 0.000 0.926 178 N CB 1.090 39.588 38.487 0.018 0.000 1.078 178 N HN 0.165 nan 8.380 nan 0.000 0.454 179 E N 2.731 122.904 120.200 -0.045 0.000 2.347 179 E HA -0.042 4.306 4.350 -0.002 0.000 0.196 179 E C 1.223 177.778 176.600 -0.075 0.000 1.008 179 E CA 0.782 57.150 56.400 -0.052 0.000 0.852 179 E CB 0.302 29.983 29.700 -0.033 0.000 0.783 179 E HN 0.671 nan 8.360 nan 0.000 0.505 180 I N 0.215 120.727 120.570 -0.096 0.000 2.556 180 I HA -0.020 4.148 4.170 -0.002 0.000 0.251 180 I C 2.050 177.992 176.117 -0.291 0.000 1.105 180 I CA 0.743 61.949 61.300 -0.157 0.000 1.436 180 I CB 0.171 38.095 38.000 -0.127 0.000 1.139 180 I HN 0.089 nan 8.210 nan 0.000 0.438 181 I N -2.488 117.858 120.570 -0.373 0.000 4.225 181 I HA 0.568 4.736 4.170 -0.002 0.000 0.327 181 I C 1.198 177.065 176.117 -0.416 0.000 1.422 181 I CA 0.016 60.862 61.300 -0.757 0.000 1.150 181 I CB 0.298 37.489 38.000 -1.348 0.000 1.192 181 I HN 0.236 nan 8.210 nan 0.000 0.440 182 G N 3.862 112.544 108.800 -0.197 0.000 2.620 182 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.315 182 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.315 182 G C 0.739 175.590 174.900 -0.082 0.000 1.179 182 G CA 0.907 45.939 45.100 -0.114 0.000 0.971 182 G HN 0.765 nan 8.290 nan 0.000 0.544 183 E N 1.989 122.168 120.200 -0.034 0.000 2.465 183 E HA 0.386 4.735 4.350 -0.002 0.000 0.191 183 E C 1.274 178.143 176.600 0.450 0.000 1.053 183 E CA 0.311 56.740 56.400 0.048 0.000 0.869 183 E CB -0.148 29.516 29.700 -0.059 0.000 0.977 183 E HN 0.925 nan 8.360 nan 0.000 0.483 184 G N 1.529 110.509 108.800 0.300 0.000 2.559 184 G HA2 0.285 4.244 3.960 -0.002 0.000 0.235 184 G HA3 0.285 4.244 3.960 -0.002 0.000 0.235 184 G C -0.431 174.678 174.900 0.347 0.000 1.266 184 G CA -0.225 45.127 45.100 0.420 0.000 0.847 184 G HN 0.157 nan 8.290 nan 0.000 0.583 185 L N 0.702 122.114 121.223 0.315 0.000 2.354 185 L HA 0.487 4.825 4.340 -0.002 0.000 0.269 185 L C -0.080 176.868 176.870 0.129 0.000 1.005 185 L CA -0.904 53.990 54.840 0.090 0.000 0.819 185 L CB 2.272 44.314 42.059 -0.027 0.000 1.311 185 L HN 0.347 nan 8.230 nan 0.000 0.423 186 I N 1.818 122.392 120.570 0.006 0.000 2.396 186 I HA 0.214 4.383 4.170 -0.002 0.000 0.292 186 I C -0.171 175.905 176.117 -0.068 0.000 0.999 186 I CA -0.700 60.591 61.300 -0.014 0.000 1.310 186 I CB 1.849 39.765 38.000 -0.141 0.000 1.404 186 I HN 0.187 nan 8.210 nan 0.000 0.496 187 V N 8.292 128.137 119.914 -0.116 0.000 2.508 187 V HA 0.137 4.255 4.120 -0.002 0.000 0.281 187 V C -2.024 174.011 176.094 -0.099 0.000 1.041 187 V CA -1.496 60.690 62.300 -0.190 0.000 1.016 187 V CB 0.328 31.862 31.823 -0.481 0.000 0.984 187 V HN 0.598 nan 8.190 nan 0.000 0.478 188 P HA 0.083 nan 4.420 nan 0.000 0.262 188 P C -2.288 175.032 177.300 0.033 0.000 1.182 188 P CA -0.538 62.555 63.100 -0.012 0.000 0.761 188 P CB -0.194 31.508 31.700 0.003 0.000 0.795 189 P HA 0.187 nan 4.420 nan 0.000 0.272 189 P C -2.545 174.889 177.300 0.224 0.000 1.230 189 P CA -1.395 61.809 63.100 0.173 0.000 0.788 189 P CB -0.603 31.218 31.700 0.201 0.000 0.949 190 P HA 0.092 nan 4.420 nan 0.000 0.271 190 P C 0.737 178.196 177.300 0.264 0.000 1.218 190 P CA 0.220 63.484 63.100 0.273 0.000 0.780 190 P CB 0.096 31.974 31.700 0.296 0.000 0.901 191 T N -3.276 111.361 114.554 0.137 0.000 3.040 191 T HA 0.208 4.557 4.350 -0.002 0.000 0.266 191 T C 0.443 175.164 174.700 0.034 0.000 1.005 191 T CA -0.015 62.147 62.100 0.103 0.000 0.906 191 T CB -0.478 68.435 68.868 0.075 0.000 1.082 191 T HN 0.527 nan 8.240 nan 0.000 0.531 192 T N -1.906 112.642 114.554 -0.009 0.000 2.901 192 T HA 0.519 4.867 4.350 -0.002 0.000 0.293 192 T C 0.703 175.312 174.700 -0.153 0.000 1.084 192 T CA -0.677 61.386 62.100 -0.062 0.000 1.008 192 T CB 2.586 71.432 68.868 -0.036 0.000 1.170 192 T HN 0.009 nan 8.240 nan 0.000 0.509 193 E N 0.216 120.317 120.200 -0.164 0.000 2.077 193 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 193 E C 1.059 177.553 176.600 -0.177 0.000 0.989 193 E CA 1.626 57.891 56.400 -0.226 0.000 0.800 193 E CB -0.072 29.535 29.700 -0.155 0.000 0.746 193 E HN 0.681 nan 8.360 nan 0.000 0.452 194 D N 0.078 120.416 120.400 -0.103 0.000 2.144 194 D HA -0.185 4.454 4.640 -0.002 0.000 0.200 194 D C 1.833 178.101 176.300 -0.052 0.000 0.978 194 D CA 0.888 54.848 54.000 -0.067 0.000 0.833 194 D CB -0.260 40.517 40.800 -0.039 0.000 0.961 194 D HN 0.295 nan 8.370 nan 0.000 0.470 195 Q N 0.145 119.918 119.800 -0.045 0.000 2.119 195 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 195 Q C 1.976 177.980 176.000 0.007 0.000 0.972 195 Q CA 1.386 57.188 55.803 -0.001 0.000 0.847 195 Q CB 0.005 28.756 28.738 0.022 0.000 0.903 195 Q HN 0.195 nan 8.270 nan 0.000 0.433 196 A N 1.121 123.891 122.820 -0.084 0.000 1.898 196 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 196 A C 2.079 179.634 177.584 -0.049 0.000 1.181 196 A CA 1.464 53.439 52.037 -0.103 0.000 0.620 196 A CB -0.602 18.007 19.000 -0.651 0.000 0.819 196 A HN 0.429 nan 8.150 nan 0.000 0.442 197 R N -0.233 120.206 120.500 -0.102 0.000 2.080 197 R HA -0.114 4.224 4.340 -0.002 0.000 0.236 197 R C 2.298 178.603 176.300 0.008 0.000 1.137 197 R CA 1.713 57.786 56.100 -0.044 0.000 0.943 197 R CB -0.522 29.742 30.300 -0.060 0.000 0.846 197 R HN 0.392 nan 8.270 nan 0.000 0.431 198 A N 0.960 123.785 122.820 0.009 0.000 1.908 198 A HA -0.232 4.086 4.320 -0.002 0.000 0.218 198 A C 2.240 179.857 177.584 0.054 0.000 1.181 198 A CA 1.762 53.814 52.037 0.026 0.000 0.627 198 A CB -0.643 18.372 19.000 0.024 0.000 0.818 198 A HN 0.470 nan 8.150 nan 0.000 0.445 199 R N -1.493 119.064 120.500 0.094 0.000 2.075 199 R HA -0.093 4.245 4.340 -0.002 0.000 0.232 199 R C 2.038 178.421 176.300 0.138 0.000 1.126 199 R CA 1.692 57.884 56.100 0.154 0.000 0.963 199 R CB -0.236 30.205 30.300 0.234 0.000 0.858 199 R HN 0.395 nan 8.270 nan 0.000 0.435 200 M N 0.582 120.259 119.600 0.129 0.000 2.175 200 M HA -0.103 4.375 4.480 -0.002 0.000 0.264 200 M C 1.682 178.016 176.300 0.058 0.000 1.063 200 M CA 1.619 56.985 55.300 0.111 0.000 1.119 200 M CB -0.671 32.006 32.600 0.128 0.000 1.377 200 M HN 0.200 nan 8.290 nan 0.000 0.415 201 E N -0.014 120.210 120.200 0.040 0.000 2.208 201 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 201 E C 1.971 178.571 176.600 -0.001 0.000 0.988 201 E CA 1.278 57.688 56.400 0.016 0.000 0.828 201 E CB -0.050 29.657 29.700 0.011 0.000 0.763 201 E HN 0.552 nan 8.360 nan 0.000 0.478 202 S N -0.034 115.664 115.700 -0.004 0.000 2.453 202 S HA -0.014 4.455 4.470 -0.002 0.000 0.231 202 S C 1.849 176.408 174.600 -0.067 0.000 1.005 202 S CA 0.531 58.708 58.200 -0.039 0.000 0.949 202 S CB -0.294 62.875 63.200 -0.052 0.000 0.774 202 S HN 0.325 nan 8.310 nan 0.000 0.510 203 G N 1.892 110.663 108.800 -0.047 0.000 2.337 203 G HA2 -0.417 3.541 3.960 -0.002 0.000 0.290 203 G HA3 -0.417 3.541 3.960 -0.002 0.000 0.290 203 G C 0.613 175.431 174.900 -0.137 0.000 1.003 203 G CA 0.864 45.926 45.100 -0.063 0.000 0.825 203 G HN 0.807 nan 8.290 nan 0.000 0.509 204 Q N -1.403 118.252 119.800 -0.243 0.000 2.245 204 Q HA 0.123 4.462 4.340 -0.002 0.000 0.201 204 Q C 0.528 176.195 176.000 -0.554 0.000 0.955 204 Q CA 0.583 56.110 55.803 -0.461 0.000 0.870 204 Q CB 0.101 28.446 28.738 -0.655 0.000 0.945 204 Q HN 0.659 nan 8.270 nan 0.000 0.461 205 Y N 0.253 120.499 120.300 -0.089 0.000 2.509 205 Y HA 0.459 5.008 4.550 -0.002 0.000 0.341 205 Y C -0.171 175.587 175.900 -0.236 0.000 1.038 205 Y CA -1.497 56.505 58.100 -0.164 0.000 1.089 205 Y CB 1.146 39.538 38.460 -0.113 0.000 1.241 205 Y HN -0.148 nan 8.280 nan 0.000 0.468 206 R N 1.461 121.802 120.500 -0.264 0.000 2.570 206 R HA 0.327 4.666 4.340 -0.002 0.000 0.277 206 R C -0.562 175.587 176.300 -0.251 0.000 1.039 206 R CA 0.181 56.022 56.100 -0.432 0.000 1.065 206 R CB 0.309 29.989 30.300 -1.034 0.000 0.964 206 R HN 0.797 nan 8.270 nan 0.000 0.428 207 S N 1.499 117.159 115.700 -0.066 0.000 2.550 207 S HA 0.351 4.820 4.470 -0.002 0.000 0.270 207 S C -0.483 174.073 174.600 -0.073 0.000 1.145 207 S CA -0.963 57.240 58.200 0.006 0.000 0.852 207 S CB 1.503 64.716 63.200 0.021 0.000 1.119 207 S HN 0.316 nan 8.310 nan 0.000 0.465 208 L N 0.888 121.974 121.223 -0.227 0.000 2.537 208 L HA 0.595 4.933 4.340 -0.002 0.000 0.224 208 L C 0.092 176.754 176.870 -0.347 0.000 1.065 208 L CA 1.329 55.956 54.840 -0.355 0.000 0.860 208 L CB -0.377 41.272 42.059 -0.683 0.000 1.086 208 L HN 0.971 nan 8.230 nan 0.000 0.482 209 D N -3.063 117.082 120.400 -0.426 0.000 2.725 209 D HA 0.054 4.692 4.640 -0.002 0.000 0.292 209 D C 0.480 176.563 176.300 -0.361 0.000 1.288 209 D CA -0.370 53.360 54.000 -0.451 0.000 0.784 209 D CB 0.284 40.595 40.800 -0.815 0.000 1.308 209 D HN -0.011 nan 8.370 nan 0.000 0.429 210 W N 1.063 122.331 121.300 -0.054 0.000 2.421 210 W HA -0.033 4.626 4.660 -0.002 0.000 0.270 210 W C 1.145 177.737 176.519 0.121 0.000 1.233 210 W CA 0.517 57.904 57.345 0.070 0.000 1.226 210 W CB -0.810 28.735 29.460 0.141 0.000 1.121 210 W HN 0.510 nan 8.180 nan 0.000 0.579 211 W N -1.520 119.481 121.300 -0.498 0.000 3.278 211 W HA 0.343 5.002 4.660 -0.002 0.000 0.308 211 W C -0.373 176.078 176.519 -0.115 0.000 1.253 211 W CA -0.782 56.310 57.345 -0.422 0.000 1.759 211 W CB -1.477 27.409 29.460 -0.956 0.000 1.093 211 W HN -0.142 nan 8.180 nan 0.000 0.648 212 F N 2.316 121.877 119.950 -0.649 0.000 2.660 212 F HA 0.452 4.978 4.527 -0.002 0.000 0.352 212 F C -0.883 174.795 175.800 -0.203 0.000 1.257 212 F CA -0.405 57.294 58.000 -0.502 0.000 1.200 212 F CB 0.151 38.567 39.000 -0.974 0.000 1.473 212 F HN -0.329 nan 8.300 nan 0.000 0.561 213 C N 4.310 123.748 119.300 0.230 0.000 2.411 213 C HA 0.642 5.101 4.460 -0.002 0.000 0.330 213 C C -0.776 174.336 174.990 0.203 0.000 1.224 213 C CA -0.520 58.591 59.018 0.155 0.000 1.770 213 C CB 1.002 28.705 27.740 -0.061 0.000 2.297 213 C HN 0.876 nan 8.230 nan 0.000 0.507 214 W N 2.423 123.726 121.300 0.004 0.000 3.025 214 W HA 0.703 5.362 4.660 -0.002 0.000 0.343 214 W C -1.590 174.979 176.519 0.083 0.000 1.246 214 W CA -0.783 56.569 57.345 0.011 0.000 1.178 214 W CB 0.882 30.418 29.460 0.127 0.000 1.463 214 W HN 0.711 nan 8.180 nan 0.000 0.578 215 D N -0.601 119.943 120.400 0.240 0.000 2.921 215 D HA 0.418 5.056 4.640 -0.002 0.000 0.329 215 D C -0.728 175.742 176.300 0.283 0.000 1.293 215 D CA -0.392 53.656 54.000 0.080 0.000 0.964 215 D CB 1.152 42.029 40.800 0.128 0.000 1.435 215 D HN 0.286 nan 8.370 nan 0.000 0.548 216 T N -2.379 112.284 114.554 0.181 0.000 3.466 216 T HA 0.444 4.793 4.350 -0.002 0.000 0.297 216 T C -1.968 172.825 174.700 0.156 0.000 1.640 216 T CA -0.880 61.355 62.100 0.224 0.000 1.631 216 T CB 0.705 69.708 68.868 0.225 0.000 0.928 216 T HN 0.292 nan 8.240 nan 0.000 0.688 217 P HA 0.343 nan 4.420 nan 0.000 0.251 217 P C 0.567 177.927 177.300 0.100 0.000 1.223 217 P CA -0.135 63.026 63.100 0.102 0.000 0.796 217 P CB 0.072 31.824 31.700 0.087 0.000 1.068 218 A N 1.150 124.054 122.820 0.140 0.000 2.425 218 A HA 0.430 4.749 4.320 -0.002 0.000 0.249 218 A C 0.824 178.484 177.584 0.127 0.000 1.084 218 A CA -0.143 51.986 52.037 0.153 0.000 0.781 218 A CB 0.009 19.187 19.000 0.296 0.000 1.019 218 A HN 0.317 nan 8.150 nan 0.000 0.490 219 S N 1.607 117.364 115.700 0.095 0.000 2.600 219 S HA 0.202 4.671 4.470 -0.002 0.000 0.265 219 S C 1.182 175.817 174.600 0.058 0.000 1.325 219 S CA 0.144 58.382 58.200 0.064 0.000 1.002 219 S CB 0.708 63.933 63.200 0.042 0.000 0.921 219 S HN 0.831 nan 8.310 nan 0.000 0.554 220 R N 0.662 121.180 120.500 0.030 0.000 2.105 220 R HA -0.155 4.184 4.340 -0.002 0.000 0.239 220 R C 1.171 177.463 176.300 -0.013 0.000 1.135 220 R CA 2.127 58.230 56.100 0.005 0.000 0.967 220 R CB -0.596 29.701 30.300 -0.005 0.000 0.861 220 R HN 0.789 nan 8.270 nan 0.000 0.442 221 D N 0.687 121.083 120.400 -0.007 0.000 2.092 221 D HA -0.180 4.459 4.640 -0.002 0.000 0.193 221 D C 1.426 177.712 176.300 -0.023 0.000 0.994 221 D CA 1.432 55.418 54.000 -0.022 0.000 0.828 221 D CB -0.377 40.416 40.800 -0.012 0.000 0.963 221 D HN 0.336 nan 8.370 nan 0.000 0.450 222 D N 0.599 121.014 120.400 0.025 0.000 2.104 222 D HA -0.110 4.529 4.640 -0.002 0.000 0.194 222 D C 2.401 178.750 176.300 0.081 0.000 0.994 222 D CA 0.574 54.621 54.000 0.079 0.000 0.830 222 D CB -0.339 40.556 40.800 0.158 0.000 0.959 222 D HN 0.089 nan 8.370 nan 0.000 0.452 223 V N 1.546 121.488 119.914 0.047 0.000 2.295 223 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 223 V C 2.326 178.276 176.094 -0.239 0.000 1.049 223 V CA 1.712 63.925 62.300 -0.146 0.000 1.024 223 V CB -0.499 31.253 31.823 -0.119 0.000 0.648 223 V HN 0.197 nan 8.190 nan 0.000 0.447 224 E N -0.563 119.538 120.200 -0.166 0.000 2.152 224 E HA -0.165 4.183 4.350 -0.002 0.000 0.192 224 E C 2.299 178.748 176.600 -0.253 0.000 0.983 224 E CA 0.758 57.046 56.400 -0.188 0.000 0.818 224 E CB -0.077 29.546 29.700 -0.128 0.000 0.758 224 E HN 0.564 nan 8.360 nan 0.000 0.467 225 E N 0.793 120.835 120.200 -0.263 0.000 2.047 225 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 225 E C 2.088 178.203 176.600 -0.808 0.000 0.987 225 E CA 0.985 57.120 56.400 -0.441 0.000 0.799 225 E CB -0.212 29.311 29.700 -0.295 0.000 0.752 225 E HN 0.212 nan 8.360 nan 0.000 0.449 226 A N 1.431 123.959 122.820 -0.487 0.000 1.877 226 A HA -0.204 4.114 4.320 -0.002 0.000 0.216 226 A C 2.236 179.607 177.584 -0.356 0.000 1.186 226 A CA 1.793 53.611 52.037 -0.364 0.000 0.620 226 A CB -0.532 18.449 19.000 -0.032 0.000 0.822 226 A HN 0.136 nan 8.150 nan 0.000 0.443 227 R N -0.487 119.799 120.500 -0.357 0.000 2.096 227 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 227 R C 2.425 178.591 176.300 -0.223 0.000 1.127 227 R CA 1.528 57.467 56.100 -0.268 0.000 0.968 227 R CB -0.275 29.869 30.300 -0.260 0.000 0.861 227 R HN 0.584 nan 8.270 nan 0.000 0.440 228 R N -0.335 119.985 120.500 -0.300 0.000 2.105 228 R HA -0.198 4.140 4.340 -0.002 0.000 0.239 228 R C 1.771 177.998 176.300 -0.122 0.000 1.135 228 R CA 1.940 57.902 56.100 -0.229 0.000 0.967 228 R CB -0.448 29.693 30.300 -0.265 0.000 0.861 228 R HN 0.407 nan 8.270 nan 0.000 0.442 229 Y N 0.623 120.868 120.300 -0.090 0.000 2.128 229 Y HA -0.261 4.288 4.550 -0.002 0.000 0.284 229 Y C 2.374 178.226 175.900 -0.080 0.000 1.154 229 Y CA 0.881 58.924 58.100 -0.095 0.000 1.149 229 Y CB -0.202 38.195 38.460 -0.105 0.000 0.976 229 Y HN 0.062 nan 8.280 nan 0.000 0.505 230 L N -0.187 121.081 121.223 0.075 0.000 2.056 230 L HA -0.201 4.137 4.340 -0.002 0.000 0.207 230 L C 2.680 179.544 176.870 -0.009 0.000 1.078 230 L CA 1.239 56.090 54.840 0.019 0.000 0.749 230 L CB -0.535 41.516 42.059 -0.013 0.000 0.901 230 L HN 0.177 nan 8.230 nan 0.000 0.433 231 R N 0.630 121.110 120.500 -0.033 0.000 2.091 231 R HA -0.236 4.103 4.340 -0.002 0.000 0.238 231 R C 2.483 178.773 176.300 -0.018 0.000 1.136 231 R CA 1.824 57.903 56.100 -0.035 0.000 0.959 231 R CB -0.197 30.070 30.300 -0.054 0.000 0.856 231 R HN 0.200 nan 8.270 nan 0.000 0.437 232 R N 0.011 120.508 120.500 -0.006 0.000 2.083 232 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 232 R C 2.131 178.429 176.300 -0.002 0.000 1.137 232 R CA 1.717 57.818 56.100 0.003 0.000 0.951 232 R CB -0.395 29.918 30.300 0.022 0.000 0.851 232 R HN 0.337 nan 8.270 nan 0.000 0.434 233 A N 0.366 123.185 122.820 -0.001 0.000 1.940 233 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 233 A C 2.233 179.811 177.584 -0.009 0.000 1.176 233 A CA 1.771 53.801 52.037 -0.011 0.000 0.631 233 A CB -0.630 18.365 19.000 -0.009 0.000 0.814 233 A HN 0.558 nan 8.150 nan 0.000 0.446 234 A N -0.896 121.919 122.820 -0.009 0.000 2.132 234 A HA 0.166 4.485 4.320 -0.002 0.000 0.213 234 A C 1.000 178.579 177.584 -0.008 0.000 1.154 234 A CA 0.459 52.491 52.037 -0.009 0.000 0.753 234 A CB -0.181 18.811 19.000 -0.013 0.000 0.826 234 A HN 0.593 nan 8.150 nan 0.000 0.469 235 E N 1.097 121.292 120.200 -0.008 0.000 2.289 235 E HA 0.196 4.545 4.350 -0.002 0.000 0.278 235 E C -0.183 176.416 176.600 -0.002 0.000 1.032 235 E CA -0.525 55.871 56.400 -0.006 0.000 0.854 235 E CB 0.438 30.134 29.700 -0.007 0.000 1.046 235 E HN 0.275 nan 8.360 nan 0.000 0.409 236 K N 5.529 125.928 120.400 -0.001 0.000 2.416 236 K HA 0.144 4.462 4.320 -0.002 0.000 0.283 236 K C -2.178 174.426 176.600 0.007 0.000 1.037 236 K CA -1.373 54.916 56.287 0.003 0.000 0.995 236 K CB 0.398 32.901 32.500 0.004 0.000 0.938 236 K HN 0.325 nan 8.250 nan 0.000 0.475 237 P HA -0.041 nan 4.420 nan 0.000 0.267 237 P C -0.304 177.006 177.300 0.017 0.000 1.200 237 P CA -0.025 63.085 63.100 0.016 0.000 0.772 237 P CB 0.976 32.689 31.700 0.023 0.000 0.855 238 A N 2.169 124.999 122.820 0.016 0.000 1.929 238 A HA -0.048 4.270 4.320 -0.002 0.000 0.216 238 A C 0.966 178.563 177.584 0.022 0.000 1.176 238 A CA 1.561 53.607 52.037 0.016 0.000 0.628 238 A CB -0.418 18.590 19.000 0.013 0.000 0.816 238 A HN 0.521 nan 8.150 nan 0.000 0.444 239 K N -0.878 119.538 120.400 0.027 0.000 2.498 239 K HA 0.632 4.951 4.320 -0.002 0.000 0.254 239 K C -1.471 175.157 176.600 0.046 0.000 0.933 239 K CA -0.429 55.879 56.287 0.035 0.000 0.806 239 K CB 1.209 33.726 32.500 0.028 0.000 1.301 239 K HN 0.153 nan 8.250 nan 0.000 0.432 240 L N 5.923 127.185 121.223 0.065 0.000 2.307 240 L HA 0.360 4.699 4.340 -0.002 0.000 0.282 240 L C 0.975 177.909 176.870 0.105 0.000 1.051 240 L CA -0.659 54.235 54.840 0.090 0.000 0.804 240 L CB 1.087 43.215 42.059 0.114 0.000 1.197 240 L HN 0.696 nan 8.230 nan 0.000 0.431 241 L N 2.228 123.516 121.223 0.107 0.000 2.362 241 L HA -0.228 4.110 4.340 -0.002 0.000 0.219 241 L C 2.000 178.939 176.870 0.115 0.000 1.134 241 L CA 1.109 56.004 54.840 0.092 0.000 0.807 241 L CB -0.408 41.703 42.059 0.086 0.000 0.927 241 L HN 0.652 nan 8.230 nan 0.000 0.447 242 Y N 1.304 121.631 120.300 0.045 0.000 2.224 242 Y HA -0.258 4.290 4.550 -0.003 0.000 0.289 242 Y C 2.282 178.204 175.900 0.037 0.000 1.146 242 Y CA 1.633 59.763 58.100 0.051 0.000 1.182 242 Y CB -0.072 38.422 38.460 0.057 0.000 0.983 242 Y HN 0.210 nan 8.280 nan 0.000 0.524 243 E N 0.495 120.732 120.200 0.062 0.000 2.333 243 E HA -0.129 4.219 4.350 -0.002 0.000 0.198 243 E C 0.676 177.226 176.600 -0.084 0.000 1.007 243 E CA 0.879 57.272 56.400 -0.011 0.000 0.845 243 E CB -0.059 29.684 29.700 0.071 0.000 0.766 243 E HN 0.606 nan 8.360 nan 0.000 0.507 244 E N 0.000 120.150 120.200 -0.084 0.000 2.725 244 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 244 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 244 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440