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 1q7y_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 R N -0.165 120.330 120.500 -0.009 0.000 2.691 2 R HA 0.614 4.954 4.340 -0.000 0.000 0.259 2 R C 0.012 176.303 176.300 -0.016 0.000 1.048 2 R CA -0.948 55.147 56.100 -0.008 0.000 1.086 2 R CB 0.912 31.213 30.300 0.003 0.000 1.166 2 R HN 0.328 nan 8.270 nan 0.000 0.526 3 R N 1.644 122.135 120.500 -0.016 0.000 2.543 3 R HA 0.187 4.527 4.340 -0.000 0.000 0.277 3 R C 0.513 176.803 176.300 -0.017 0.000 1.074 3 R CA -0.193 55.890 56.100 -0.028 0.000 1.076 3 R CB 0.086 30.366 30.300 -0.033 0.000 0.993 3 R HN 0.593 nan 8.270 nan 0.000 0.459 4 I N -1.288 119.266 120.570 -0.027 0.000 2.834 4 I HA 0.081 4.251 4.170 -0.000 0.000 0.305 4 I C 1.649 177.768 176.117 0.003 0.000 1.008 4 I CA -0.724 60.581 61.300 0.007 0.000 1.273 4 I CB 0.783 38.780 38.000 -0.005 0.000 1.432 4 I HN 0.569 nan 8.210 nan 0.000 0.557 5 Q N 2.744 122.567 119.800 0.039 0.000 2.118 5 Q HA -0.213 4.127 4.340 -0.000 0.000 0.211 5 Q C 1.945 177.918 176.000 -0.045 0.000 0.998 5 Q CA 2.823 58.644 55.803 0.029 0.000 0.872 5 Q CB -0.565 28.213 28.738 0.066 0.000 0.925 5 Q HN 1.069 nan 8.270 nan 0.000 0.414 6 G N -0.270 108.506 108.800 -0.039 0.000 2.485 6 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.221 6 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.221 6 G C 1.109 175.929 174.900 -0.134 0.000 1.115 6 G CA 0.914 45.968 45.100 -0.078 0.000 0.751 6 G HN 0.458 nan 8.290 nan 0.000 0.567 7 Q N -0.788 118.940 119.800 -0.120 0.000 2.269 7 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 7 Q C 2.780 178.669 176.000 -0.185 0.000 0.946 7 Q CA 0.438 56.165 55.803 -0.127 0.000 0.877 7 Q CB 0.056 28.743 28.738 -0.084 0.000 0.963 7 Q HN 0.193 nan 8.270 nan 0.000 0.472 8 R N 0.520 120.880 120.500 -0.235 0.000 2.119 8 R HA 0.034 4.374 4.340 -0.000 0.000 0.222 8 R C 1.967 177.779 176.300 -0.813 0.000 1.088 8 R CA 0.909 56.812 56.100 -0.329 0.000 0.984 8 R CB -0.112 30.103 30.300 -0.141 0.000 0.884 8 R HN 0.142 nan 8.270 nan 0.000 0.447 9 R N -0.794 119.086 120.500 -1.033 0.000 2.127 9 R HA -0.125 4.215 4.340 -0.000 0.000 0.228 9 R C 2.247 178.196 176.300 -0.585 0.000 1.125 9 R CA 1.750 57.107 56.100 -1.240 0.000 0.904 9 R CB -1.175 28.802 30.300 -0.538 0.000 0.831 9 R HN 0.395 nan 8.270 nan 0.000 0.431 10 G N 1.439 110.047 108.800 -0.319 0.000 2.785 10 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.225 10 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.225 10 G C 1.304 176.128 174.900 -0.127 0.000 1.093 10 G CA 1.428 46.426 45.100 -0.169 0.000 0.740 10 G HN 0.372 nan 8.290 nan 0.000 0.629 11 R N 0.143 120.552 120.500 -0.151 0.000 2.159 11 R HA 0.017 4.357 4.340 -0.000 0.000 0.237 11 R C 1.941 178.229 176.300 -0.021 0.000 1.131 11 R CA 0.611 56.669 56.100 -0.071 0.000 0.982 11 R CB -0.531 29.735 30.300 -0.056 0.000 0.868 11 R HN 0.567 nan 8.270 nan 0.000 0.453 12 G N 2.083 110.873 108.800 -0.017 0.000 2.295 12 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 12 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 12 G C 0.276 175.246 174.900 0.117 0.000 1.055 12 G CA 0.543 45.681 45.100 0.064 0.000 0.922 12 G HN 0.480 nan 8.290 nan 0.000 0.503 13 T N -2.738 111.937 114.554 0.202 0.000 2.754 13 T HA 0.615 4.965 4.350 -0.000 0.000 0.286 13 T C 1.656 176.452 174.700 0.160 0.000 0.997 13 T CA 0.637 62.842 62.100 0.175 0.000 0.982 13 T CB 1.580 70.569 68.868 0.201 0.000 1.027 13 T HN 0.717 nan 8.240 nan 0.000 0.529 14 S N 0.278 116.019 115.700 0.069 0.000 2.372 14 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 14 S C 2.101 176.682 174.600 -0.032 0.000 1.044 14 S CA 2.242 60.452 58.200 0.016 0.000 1.050 14 S CB -1.460 61.730 63.200 -0.016 0.000 0.901 14 S HN 0.839 nan 8.310 nan 0.000 0.447 15 T N 0.688 115.164 114.554 -0.130 0.000 2.822 15 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 15 T C 1.060 175.469 174.700 -0.486 0.000 1.064 15 T CA 1.713 63.588 62.100 -0.375 0.000 1.131 15 T CB -0.408 68.082 68.868 -0.630 0.000 0.858 15 T HN 0.555 nan 8.240 nan 0.000 0.483 16 F N -0.042 119.916 119.950 0.012 0.000 2.717 16 F HA 0.345 4.872 4.527 -0.000 0.000 0.295 16 F C 1.435 177.247 175.800 0.020 0.000 1.117 16 F CA -0.545 57.465 58.000 0.018 0.000 1.361 16 F CB 0.056 39.065 39.000 0.014 0.000 1.112 16 F HN -0.215 nan 8.300 nan 0.000 0.594 17 R N 0.969 121.562 120.500 0.155 0.000 2.774 17 R HA 0.497 4.837 4.340 -0.000 0.000 0.269 17 R C 0.199 176.534 176.300 0.059 0.000 1.068 17 R CA -0.084 56.075 56.100 0.099 0.000 1.180 17 R CB 0.456 30.796 30.300 0.067 0.000 1.077 17 R HN 0.119 nan 8.270 nan 0.000 0.513 18 A N 2.480 125.326 122.820 0.044 0.000 2.286 18 A HA 0.324 4.644 4.320 -0.000 0.000 0.286 18 A C -1.888 175.612 177.584 -0.139 0.000 1.097 18 A CA -1.420 50.621 52.037 0.006 0.000 0.821 18 A CB 0.236 19.301 19.000 0.107 0.000 1.076 18 A HN 0.555 nan 8.150 nan 0.000 0.490 19 P HA 0.066 nan 4.420 nan 0.000 0.246 19 P C 0.801 177.641 177.300 -0.767 0.000 1.686 19 P CA 0.177 63.059 63.100 -0.363 0.000 0.867 19 P CB -0.161 31.345 31.700 -0.324 0.000 1.733 20 S N 1.764 117.092 115.700 -0.620 0.000 2.457 20 S HA -0.265 4.205 4.470 -0.000 0.000 0.269 20 S C 1.817 176.205 174.600 -0.354 0.000 1.139 20 S CA 2.240 60.134 58.200 -0.510 0.000 1.176 20 S CB -1.388 61.750 63.200 -0.103 0.000 1.088 20 S HN 0.626 nan 8.310 nan 0.000 0.443 21 H N 0.520 119.461 119.070 -0.214 0.000 2.541 21 H HA 0.052 4.608 4.556 -0.000 0.000 0.289 21 H C 1.747 177.029 175.328 -0.077 0.000 1.054 21 H CA 1.349 57.335 56.048 -0.104 0.000 1.250 21 H CB -0.395 29.321 29.762 -0.076 0.000 1.369 21 H HN 0.365 nan 8.280 nan 0.000 0.578 22 R N -0.375 119.705 120.500 -0.701 0.000 2.334 22 R HA 0.172 4.512 4.340 -0.000 0.000 0.216 22 R C -0.183 176.117 176.300 -0.001 0.000 0.905 22 R CA -0.207 55.658 56.100 -0.390 0.000 1.064 22 R CB 0.389 30.397 30.300 -0.487 0.000 1.046 22 R HN 0.307 nan 8.270 nan 0.000 0.508 23 Y N 0.088 120.318 120.300 -0.117 0.000 2.316 23 Y HA 0.098 4.648 4.550 -0.000 0.000 0.324 23 Y C 1.368 177.244 175.900 -0.040 0.000 1.267 23 Y CA -0.791 57.270 58.100 -0.066 0.000 1.311 23 Y CB 1.327 39.756 38.460 -0.052 0.000 1.267 23 Y HN -0.168 nan 8.280 nan 0.000 0.516 24 K N 1.629 122.101 120.400 0.121 0.000 2.102 24 K HA 0.318 4.638 4.320 -0.000 0.000 0.206 24 K C -0.196 176.425 176.600 0.034 0.000 1.031 24 K CA 0.574 56.892 56.287 0.052 0.000 0.962 24 K CB 0.247 32.755 32.500 0.013 0.000 0.811 24 K HN 0.603 nan 8.250 nan 0.000 0.453 25 A N 1.286 124.107 122.820 0.003 0.000 2.549 25 A HA 0.203 4.523 4.320 -0.000 0.000 0.297 25 A C -1.815 175.753 177.584 -0.026 0.000 1.061 25 A CA -0.725 51.311 52.037 -0.002 0.000 0.690 25 A CB 1.473 20.471 19.000 -0.003 0.000 1.287 25 A HN 0.188 nan 8.150 nan 0.000 0.402 26 D N 2.974 123.364 120.400 -0.017 0.000 2.422 26 D HA 0.274 4.914 4.640 -0.000 0.000 0.227 26 D C -0.282 175.987 176.300 -0.051 0.000 1.190 26 D CA -0.019 53.960 54.000 -0.035 0.000 0.905 26 D CB 0.072 40.859 40.800 -0.021 0.000 1.034 26 D HN 0.482 nan 8.370 nan 0.000 0.507 27 L N 3.323 124.504 121.223 -0.069 0.000 2.584 27 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 27 L C 0.824 177.623 176.870 -0.118 0.000 1.195 27 L CA 0.698 55.491 54.840 -0.077 0.000 0.920 27 L CB 0.163 42.171 42.059 -0.086 0.000 1.173 27 L HN 0.317 nan 8.230 nan 0.000 0.489 28 E N 1.385 121.518 120.200 -0.112 0.000 2.372 28 E HA 0.315 4.665 4.350 -0.000 0.000 0.279 28 E C -1.196 175.344 176.600 -0.100 0.000 0.946 28 E CA -0.961 55.339 56.400 -0.167 0.000 0.769 28 E CB 1.737 31.372 29.700 -0.108 0.000 1.230 28 E HN 0.461 nan 8.360 nan 0.000 0.442 29 H N 1.450 120.500 119.070 -0.034 0.000 2.771 29 H HA 0.168 4.724 4.556 -0.000 0.000 0.364 29 H C 0.364 175.653 175.328 -0.066 0.000 1.133 29 H CA 0.364 56.394 56.048 -0.030 0.000 1.423 29 H CB 0.534 30.283 29.762 -0.022 0.000 1.425 29 H HN 0.229 nan 8.280 nan 0.000 0.606 30 R N 1.385 121.904 120.500 0.032 0.000 2.679 30 R HA 0.133 4.473 4.340 -0.000 0.000 0.269 30 R C 0.092 176.348 176.300 -0.074 0.000 1.076 30 R CA -0.306 55.723 56.100 -0.118 0.000 1.160 30 R CB 0.683 30.773 30.300 -0.350 0.000 1.054 30 R HN 0.513 nan 8.270 nan 0.000 0.507 31 K N 1.492 121.837 120.400 -0.093 0.000 2.234 31 K HA 0.277 4.597 4.320 -0.000 0.000 0.277 31 K C -0.861 175.698 176.600 -0.069 0.000 1.038 31 K CA -0.461 55.790 56.287 -0.060 0.000 0.888 31 K CB 1.669 34.139 32.500 -0.050 0.000 1.091 31 K HN 0.173 nan 8.250 nan 0.000 0.467 32 V N 3.657 123.543 119.914 -0.046 0.000 2.435 32 V HA 0.043 4.163 4.120 -0.000 0.000 0.290 32 V C 0.754 176.834 176.094 -0.023 0.000 1.030 32 V CA -0.598 61.680 62.300 -0.037 0.000 0.881 32 V CB 1.395 33.203 31.823 -0.025 0.000 0.983 32 V HN 0.754 nan 8.190 nan 0.000 0.445 33 E N 2.138 122.326 120.200 -0.020 0.000 2.049 33 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 33 E C 0.670 177.265 176.600 -0.008 0.000 1.007 33 E CA 1.742 58.134 56.400 -0.013 0.000 0.809 33 E CB 0.105 29.800 29.700 -0.009 0.000 0.749 33 E HN 0.809 nan 8.360 nan 0.000 0.450 34 D N -5.088 115.308 120.400 -0.006 0.000 2.960 34 D HA 0.131 4.771 4.640 -0.000 0.000 0.317 34 D C 0.451 176.752 176.300 0.002 0.000 1.298 34 D CA 0.522 54.521 54.000 -0.002 0.000 0.725 34 D CB 0.019 40.819 40.800 -0.001 0.000 1.281 34 D HN 0.268 nan 8.370 nan 0.000 0.446 35 G N 1.129 109.932 108.800 0.004 0.000 2.498 35 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.229 35 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.229 35 G C 0.644 175.549 174.900 0.009 0.000 1.156 35 G CA 1.538 46.642 45.100 0.006 0.000 0.680 35 G HN 1.568 nan 8.290 nan 0.000 0.512 36 D N -2.289 118.118 120.400 0.011 0.000 2.330 36 D HA -0.258 4.382 4.640 -0.000 0.000 0.168 36 D C 2.134 178.451 176.300 0.028 0.000 0.992 36 D CA 2.904 56.914 54.000 0.016 0.000 1.025 36 D CB -1.782 39.026 40.800 0.013 0.000 1.089 36 D HN 1.942 nan 8.370 nan 0.000 0.487 37 V N -0.760 119.170 119.914 0.026 0.000 2.571 37 V HA -0.190 3.930 4.120 -0.000 0.000 0.264 37 V C 1.518 177.645 176.094 0.054 0.000 1.121 37 V CA 1.482 63.801 62.300 0.033 0.000 1.127 37 V CB -1.028 30.811 31.823 0.026 0.000 0.695 37 V HN 0.444 nan 8.190 nan 0.000 0.477 38 I N 2.216 122.828 120.570 0.070 0.000 2.671 38 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 38 I C 0.588 176.815 176.117 0.184 0.000 1.148 38 I CA 0.901 62.281 61.300 0.133 0.000 1.386 38 I CB -0.626 37.440 38.000 0.110 0.000 1.406 38 I HN 0.566 nan 8.210 nan 0.000 0.540 39 A N 5.058 127.986 122.820 0.179 0.000 2.483 39 A HA 1.018 5.338 4.320 -0.000 0.000 0.286 39 A C -0.093 177.476 177.584 -0.025 0.000 1.207 39 A CA -0.096 51.991 52.037 0.083 0.000 0.764 39 A CB 2.010 21.022 19.000 0.020 0.000 1.341 39 A HN 0.755 nan 8.150 nan 0.000 0.428 40 G N -1.477 107.168 108.800 -0.259 0.000 2.559 40 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 40 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 40 G C -1.287 173.411 174.900 -0.338 0.000 1.424 40 G CA -0.142 44.672 45.100 -0.476 0.000 0.786 40 G HN 0.881 nan 8.290 nan 0.000 0.485 41 T N 0.254 114.636 114.554 -0.287 0.000 2.829 41 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 41 T C -0.001 174.600 174.700 -0.166 0.000 0.999 41 T CA -0.393 61.601 62.100 -0.177 0.000 0.983 41 T CB 1.877 70.680 68.868 -0.109 0.000 0.968 41 T HN 0.489 nan 8.240 nan 0.000 0.446 42 V N 4.078 123.920 119.914 -0.120 0.000 2.446 42 V HA 0.051 4.171 4.120 -0.000 0.000 0.276 42 V C 1.154 177.211 176.094 -0.061 0.000 1.030 42 V CA 0.208 62.456 62.300 -0.087 0.000 1.033 42 V CB 0.762 32.550 31.823 -0.059 0.000 0.993 42 V HN 0.862 nan 8.190 nan 0.000 0.477 43 V N 3.032 122.916 119.914 -0.051 0.000 3.125 43 V HA 0.220 4.340 4.120 -0.000 0.000 0.249 43 V C 0.340 176.423 176.094 -0.018 0.000 1.113 43 V CA 0.931 63.212 62.300 -0.031 0.000 1.106 43 V CB 0.101 31.909 31.823 -0.024 0.000 0.768 43 V HN 1.005 nan 8.190 nan 0.000 0.468 44 D N -1.384 119.007 120.400 -0.015 0.000 2.751 44 D HA 0.264 4.904 4.640 -0.000 0.000 0.236 44 D C -1.754 174.545 176.300 -0.002 0.000 1.196 44 D CA -0.427 53.570 54.000 -0.006 0.000 0.741 44 D CB 1.383 42.184 40.800 0.001 0.000 1.474 44 D HN -0.153 nan 8.370 nan 0.000 0.452 45 I N 2.683 123.254 120.570 0.002 0.000 2.330 45 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 45 I C 0.299 176.427 176.117 0.018 0.000 1.001 45 I CA -0.343 60.962 61.300 0.007 0.000 1.193 45 I CB 0.922 38.926 38.000 0.006 0.000 1.345 45 I HN 0.344 nan 8.210 nan 0.000 0.461 46 E N 3.558 123.771 120.200 0.021 0.000 2.299 46 E HA 0.358 4.708 4.350 -0.000 0.000 0.265 46 E C -0.958 175.674 176.600 0.054 0.000 0.911 46 E CA -0.948 55.477 56.400 0.042 0.000 0.789 46 E CB 2.124 31.844 29.700 0.034 0.000 1.246 46 E HN 0.511 nan 8.360 nan 0.000 0.427 47 H N 0.747 119.810 119.070 -0.012 0.000 2.683 47 H HA 0.101 4.657 4.556 -0.000 0.000 0.339 47 H C -1.004 174.310 175.328 -0.024 0.000 1.081 47 H CA -0.125 55.913 56.048 -0.017 0.000 1.432 47 H CB 0.796 30.550 29.762 -0.014 0.000 1.462 47 H HN 0.265 nan 8.280 nan 0.000 0.557 48 D N 5.215 125.237 120.400 -0.631 0.000 2.317 48 D HA 0.179 4.819 4.640 -0.000 0.000 0.234 48 D C -1.876 174.004 176.300 -0.701 0.000 1.112 48 D CA -2.658 51.051 54.000 -0.485 0.000 0.840 48 D CB 1.734 42.344 40.800 -0.316 0.000 1.078 48 D HN 0.417 nan 8.370 nan 0.000 0.486 49 P HA -0.036 nan 4.420 nan 0.000 0.218 49 P C 0.753 177.919 177.300 -0.224 0.000 1.149 49 P CA 0.936 63.966 63.100 -0.116 0.000 0.817 49 P CB 0.296 32.051 31.700 0.092 0.000 0.785 50 A N -0.575 121.905 122.820 -0.567 0.000 2.119 50 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 50 A C 1.957 179.322 177.584 -0.365 0.000 1.152 50 A CA 0.937 52.498 52.037 -0.793 0.000 0.708 50 A CB -0.452 17.814 19.000 -1.224 0.000 0.805 50 A HN 0.108 nan 8.150 nan 0.000 0.460 51 R N -2.267 118.058 120.500 -0.292 0.000 2.517 51 R HA 0.256 4.596 4.340 -0.000 0.000 0.265 51 R C 0.318 176.538 176.300 -0.135 0.000 0.921 51 R CA 0.600 56.589 56.100 -0.184 0.000 1.054 51 R CB 0.382 30.577 30.300 -0.174 0.000 1.340 51 R HN 0.237 nan 8.270 nan 0.000 0.551 52 S N 0.105 115.697 115.700 -0.181 0.000 3.561 52 S HA -0.187 4.283 4.470 -0.000 0.000 0.318 52 S C -0.238 174.334 174.600 -0.046 0.000 1.181 52 S CA 0.793 58.967 58.200 -0.044 0.000 0.916 52 S CB -0.927 62.302 63.200 0.048 0.000 0.966 52 S HN 0.637 nan 8.310 nan 0.000 0.550 53 A N 0.831 123.563 122.820 -0.147 0.000 2.479 53 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 53 A C -2.729 174.791 177.584 -0.106 0.000 1.121 53 A CA -1.731 50.262 52.037 -0.073 0.000 0.743 53 A CB 1.379 20.342 19.000 -0.061 0.000 1.323 53 A HN 0.156 nan 8.150 nan 0.000 0.415 54 P HA 0.417 nan 4.420 nan 0.000 0.274 54 P C -0.771 176.503 177.300 -0.043 0.000 1.246 54 P CA -0.062 63.026 63.100 -0.020 0.000 0.795 54 P CB 1.314 33.020 31.700 0.011 0.000 1.006 55 V N 0.137 120.032 119.914 -0.031 0.000 2.932 55 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 55 V C -0.746 175.343 176.094 -0.008 0.000 1.147 55 V CA -0.863 61.420 62.300 -0.029 0.000 0.951 55 V CB 2.142 33.934 31.823 -0.053 0.000 1.031 55 V HN 0.834 nan 8.190 nan 0.000 0.426 56 A N 3.907 126.728 122.820 0.001 0.000 2.312 56 A HA 0.931 5.251 4.320 -0.000 0.000 0.326 56 A C 0.026 177.618 177.584 0.012 0.000 1.172 56 A CA 0.015 52.055 52.037 0.004 0.000 0.821 56 A CB 1.353 20.353 19.000 -0.000 0.000 1.166 56 A HN 1.645 nan 8.150 nan 0.000 0.493 57 A N 1.979 124.803 122.820 0.006 0.000 2.260 57 A HA 0.611 4.931 4.320 -0.000 0.000 0.308 57 A C -0.428 177.150 177.584 -0.010 0.000 1.254 57 A CA -0.320 51.725 52.037 0.013 0.000 0.874 57 A CB 0.275 19.282 19.000 0.011 0.000 1.153 57 A HN 0.983 nan 8.150 nan 0.000 0.527 58 V N 2.617 122.529 119.914 -0.003 0.000 2.769 58 V HA 0.398 4.518 4.120 -0.000 0.000 0.312 58 V C -0.119 175.921 176.094 -0.091 0.000 1.061 58 V CA -0.630 61.603 62.300 -0.112 0.000 0.931 58 V CB 2.008 33.693 31.823 -0.230 0.000 1.010 58 V HN 0.961 nan 8.190 nan 0.000 0.433 59 E N 2.610 122.702 120.200 -0.179 0.000 2.129 59 E HA 0.464 4.814 4.350 -0.000 0.000 0.268 59 E C -1.447 175.034 176.600 -0.199 0.000 0.900 59 E CA -0.353 55.999 56.400 -0.078 0.000 0.755 59 E CB 1.582 31.258 29.700 -0.040 0.000 1.117 59 E HN 0.469 nan 8.360 nan 0.000 0.410 60 F N 1.298 121.251 119.950 0.005 0.000 2.370 60 F HA 0.129 4.656 4.527 -0.000 0.000 0.324 60 F C 1.856 177.658 175.800 0.003 0.000 1.116 60 F CA -0.176 57.826 58.000 0.004 0.000 1.123 60 F CB 0.784 39.788 39.000 0.006 0.000 1.238 60 F HN 0.543 nan 8.300 nan 0.000 0.536 61 E N 0.379 120.681 120.200 0.170 0.000 2.070 61 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 61 E C 0.825 177.479 176.600 0.089 0.000 1.004 61 E CA 1.605 58.063 56.400 0.096 0.000 0.805 61 E CB -0.218 29.532 29.700 0.083 0.000 0.744 61 E HN 0.574 nan 8.360 nan 0.000 0.451 62 D N -0.565 119.901 120.400 0.110 0.000 2.663 62 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 62 D C 1.051 177.394 176.300 0.071 0.000 1.218 62 D CA 0.634 54.677 54.000 0.072 0.000 0.846 62 D CB 0.036 40.866 40.800 0.050 0.000 1.014 62 D HN 0.301 nan 8.370 nan 0.000 0.476 63 G N 0.489 109.338 108.800 0.082 0.000 2.220 63 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.269 63 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.269 63 G C 0.010 174.965 174.900 0.091 0.000 0.977 63 G CA 0.215 45.358 45.100 0.072 0.000 0.634 63 G HN 0.489 nan 8.290 nan 0.000 0.539 64 D N 0.496 120.971 120.400 0.126 0.000 2.417 64 D HA 0.385 5.025 4.640 -0.000 0.000 0.250 64 D C 0.637 177.076 176.300 0.231 0.000 1.166 64 D CA 0.304 54.382 54.000 0.130 0.000 0.881 64 D CB 0.933 41.761 40.800 0.047 0.000 1.164 64 D HN 0.326 nan 8.370 nan 0.000 0.467 65 R N 2.819 123.412 120.500 0.155 0.000 2.409 65 R HA 0.400 4.740 4.340 -0.000 0.000 0.313 65 R C -1.131 175.250 176.300 0.135 0.000 0.953 65 R CA -0.483 55.709 56.100 0.154 0.000 0.849 65 R CB 0.647 30.997 30.300 0.085 0.000 1.171 65 R HN 0.359 nan 8.270 nan 0.000 0.458 66 R N 3.326 123.937 120.500 0.185 0.000 2.707 66 R HA 0.449 4.789 4.340 -0.000 0.000 0.272 66 R C -0.818 175.558 176.300 0.126 0.000 1.011 66 R CA -0.975 55.202 56.100 0.128 0.000 0.893 66 R CB 1.693 32.054 30.300 0.101 0.000 1.233 66 R HN 0.348 nan 8.270 nan 0.000 0.464 67 L N 2.206 123.474 121.223 0.074 0.000 2.397 67 L HA 0.395 4.735 4.340 -0.000 0.000 0.271 67 L C -0.150 176.757 176.870 0.062 0.000 1.148 67 L CA -0.031 54.841 54.840 0.053 0.000 0.825 67 L CB 0.621 42.693 42.059 0.021 0.000 1.117 67 L HN 0.452 nan 8.230 nan 0.000 0.456 68 I N 2.956 123.561 120.570 0.058 0.000 2.646 68 I HA 0.194 4.364 4.170 -0.000 0.000 0.299 68 I C -0.561 175.575 176.117 0.032 0.000 1.036 68 I CA -1.032 60.309 61.300 0.067 0.000 1.074 68 I CB 2.315 40.386 38.000 0.119 0.000 1.258 68 I HN 0.313 nan 8.210 nan 0.000 0.430 69 L N 6.446 127.685 121.223 0.027 0.000 2.597 69 L HA 0.257 4.597 4.340 -0.000 0.000 0.271 69 L C 0.081 176.967 176.870 0.026 0.000 1.157 69 L CA 0.105 54.949 54.840 0.007 0.000 0.928 69 L CB -0.272 41.784 42.059 -0.005 0.000 1.216 69 L HN 0.577 nan 8.230 nan 0.000 0.481 70 A N 8.110 130.935 122.820 0.009 0.000 2.320 70 A HA 0.692 5.012 4.320 -0.000 0.000 0.287 70 A C -2.344 175.247 177.584 0.013 0.000 1.181 70 A CA -1.203 50.842 52.037 0.013 0.000 0.831 70 A CB -0.124 18.878 19.000 0.003 0.000 1.102 70 A HN 0.690 nan 8.150 nan 0.000 0.513 71 P HA 0.213 nan 4.420 nan 0.000 0.278 71 P C -0.286 177.019 177.300 0.010 0.000 1.258 71 P CA -0.570 62.541 63.100 0.018 0.000 0.811 71 P CB 0.609 32.323 31.700 0.022 0.000 1.063 72 E N 0.808 121.012 120.200 0.008 0.000 2.376 72 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 72 E C 0.506 177.108 176.600 0.004 0.000 1.009 72 E CA 0.337 56.740 56.400 0.005 0.000 0.902 72 E CB -0.584 29.118 29.700 0.004 0.000 0.972 72 E HN 0.718 nan 8.360 nan 0.000 0.439 73 G N 2.773 111.574 108.800 0.001 0.000 2.134 73 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.209 73 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.209 73 G C -0.209 174.690 174.900 -0.003 0.000 0.993 73 G CA -0.032 45.068 45.100 -0.001 0.000 0.669 73 G HN 0.494 nan 8.290 nan 0.000 0.519 74 V N 0.432 120.344 119.914 -0.003 0.000 2.472 74 V HA 0.848 4.968 4.120 -0.000 0.000 0.290 74 V C 0.908 176.996 176.094 -0.009 0.000 1.037 74 V CA 0.345 62.641 62.300 -0.007 0.000 0.908 74 V CB 1.597 33.416 31.823 -0.006 0.000 0.985 74 V HN 0.867 nan 8.190 nan 0.000 0.454 75 G N 2.423 111.215 108.800 -0.014 0.000 2.605 75 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 75 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 75 G C -0.874 174.014 174.900 -0.020 0.000 1.304 75 G CA -0.760 44.331 45.100 -0.014 0.000 0.941 75 G HN 0.539 nan 8.290 nan 0.000 0.475 76 V N 0.743 120.647 119.914 -0.018 0.000 2.814 76 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 76 V C 1.805 177.884 176.094 -0.025 0.000 1.089 76 V CA 1.974 64.261 62.300 -0.022 0.000 1.212 76 V CB 0.548 32.362 31.823 -0.016 0.000 0.912 76 V HN 2.102 nan 8.190 nan 0.000 0.497 77 G N 3.323 112.103 108.800 -0.033 0.000 2.268 77 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.240 77 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.240 77 G C -0.033 174.843 174.900 -0.039 0.000 1.010 77 G CA 0.181 45.261 45.100 -0.034 0.000 0.618 77 G HN 0.744 nan 8.290 nan 0.000 0.516 78 D N 0.974 121.350 120.400 -0.040 0.000 2.390 78 D HA 0.463 5.103 4.640 -0.000 0.000 0.236 78 D C 0.490 176.755 176.300 -0.060 0.000 1.189 78 D CA 0.583 54.559 54.000 -0.041 0.000 0.887 78 D CB 0.606 41.385 40.800 -0.035 0.000 1.198 78 D HN 0.461 nan 8.370 nan 0.000 0.444 79 E N 0.920 121.086 120.200 -0.056 0.000 2.199 79 E HA 0.426 4.776 4.350 -0.000 0.000 0.265 79 E C -1.294 175.268 176.600 -0.063 0.000 0.882 79 E CA -0.615 55.742 56.400 -0.072 0.000 0.759 79 E CB 0.801 30.468 29.700 -0.054 0.000 1.148 79 E HN 0.316 nan 8.360 nan 0.000 0.412 80 L N 2.963 124.133 121.223 -0.089 0.000 2.342 80 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 80 L C -0.382 176.468 176.870 -0.033 0.000 1.008 80 L CA -0.901 53.907 54.840 -0.054 0.000 0.818 80 L CB 2.036 44.061 42.059 -0.058 0.000 1.296 80 L HN 0.506 nan 8.230 nan 0.000 0.427 81 Q N 1.568 121.377 119.800 0.015 0.000 2.372 81 Q HA 0.651 4.991 4.340 -0.000 0.000 0.273 81 Q C -1.454 174.586 176.000 0.067 0.000 1.078 81 Q CA -0.821 55.012 55.803 0.050 0.000 0.806 81 Q CB 3.485 32.240 28.738 0.028 0.000 1.332 81 Q HN 0.329 nan 8.270 nan 0.000 0.435 82 V N 1.374 121.348 119.914 0.100 0.000 2.380 82 V HA 0.893 5.013 4.120 -0.000 0.000 0.286 82 V C 0.074 176.184 176.094 0.027 0.000 1.015 82 V CA -0.261 62.076 62.300 0.062 0.000 0.834 82 V CB 1.030 32.912 31.823 0.099 0.000 1.009 82 V HN 0.961 nan 8.190 nan 0.000 0.428 83 G N 2.597 111.398 108.800 0.002 0.000 2.327 83 G HA2 0.317 4.277 3.960 -0.000 0.000 0.291 83 G HA3 0.317 4.277 3.960 -0.000 0.000 0.291 83 G C 0.075 174.972 174.900 -0.003 0.000 1.290 83 G CA 0.092 45.190 45.100 -0.002 0.000 0.857 83 G HN 0.318 nan 8.290 nan 0.000 0.520 84 V N 0.333 120.247 119.914 0.000 0.000 2.407 84 V HA -0.007 4.113 4.120 -0.000 0.000 0.248 84 V C 1.575 177.672 176.094 0.006 0.000 1.055 84 V CA 2.298 64.601 62.300 0.004 0.000 1.049 84 V CB -0.332 31.494 31.823 0.006 0.000 0.662 84 V HN 0.651 nan 8.190 nan 0.000 0.455 85 D N 0.467 120.870 120.400 0.006 0.000 2.358 85 D HA 0.314 4.954 4.640 -0.000 0.000 0.224 85 D C 0.784 177.088 176.300 0.007 0.000 1.123 85 D CA 0.390 54.393 54.000 0.006 0.000 0.833 85 D CB 0.413 41.217 40.800 0.006 0.000 0.946 85 D HN 0.455 nan 8.370 nan 0.000 0.505 86 A N 1.103 123.928 122.820 0.007 0.000 2.462 86 A HA 0.063 4.383 4.320 -0.000 0.000 0.243 86 A C 0.759 178.345 177.584 0.004 0.000 1.076 86 A CA -0.202 51.840 52.037 0.008 0.000 0.773 86 A CB 0.722 19.727 19.000 0.009 0.000 1.010 86 A HN 0.117 nan 8.150 nan 0.000 0.493 87 E N 0.471 120.673 120.200 0.003 0.000 2.492 87 E HA 0.020 4.370 4.350 -0.000 0.000 0.266 87 E C -0.658 175.942 176.600 0.001 0.000 1.187 87 E CA 0.387 56.787 56.400 0.001 0.000 1.036 87 E CB 0.193 29.892 29.700 -0.001 0.000 0.994 87 E HN 0.538 nan 8.360 nan 0.000 0.468 88 I N 2.514 123.084 120.570 0.000 0.000 2.523 88 I HA 0.307 4.476 4.170 -0.000 0.000 0.281 88 I C -0.283 175.835 176.117 0.002 0.000 1.126 88 I CA -0.167 61.134 61.300 0.002 0.000 1.187 88 I CB 0.532 38.533 38.000 0.002 0.000 1.478 88 I HN 0.314 nan 8.210 nan 0.000 0.522 89 A N 5.688 128.509 122.820 0.001 0.000 2.430 89 A HA 0.889 5.209 4.320 -0.000 0.000 0.300 89 A C -2.789 174.797 177.584 0.003 0.000 1.124 89 A CA -1.846 50.192 52.037 0.001 0.000 0.766 89 A CB 1.189 20.188 19.000 -0.002 0.000 1.328 89 A HN 0.160 nan 8.150 nan 0.000 0.424 90 P HA 0.319 nan 4.420 nan 0.000 0.267 90 P C 1.014 178.318 177.300 0.006 0.000 1.200 90 P CA 2.081 65.185 63.100 0.007 0.000 0.772 90 P CB 0.704 32.407 31.700 0.005 0.000 0.855 91 G N 1.261 110.068 108.800 0.012 0.000 2.241 91 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 91 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 91 G C 0.286 175.195 174.900 0.015 0.000 0.998 91 G CA -0.212 44.896 45.100 0.013 0.000 0.621 91 G HN 0.552 nan 8.290 nan 0.000 0.519 92 N N 0.672 119.377 118.700 0.008 0.000 2.508 92 N HA 0.643 5.383 4.740 -0.000 0.000 0.285 92 N C -0.338 175.165 175.510 -0.013 0.000 1.144 92 N CA 0.341 53.394 53.050 0.005 0.000 0.978 92 N CB 1.315 39.803 38.487 0.002 0.000 1.180 92 N HN 0.138 nan 8.380 nan 0.000 0.484 93 T N 2.005 116.539 114.554 -0.033 0.000 2.824 93 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 93 T C -0.706 173.935 174.700 -0.099 0.000 0.993 93 T CA -0.679 61.352 62.100 -0.115 0.000 0.967 93 T CB 0.207 68.943 68.868 -0.220 0.000 0.960 93 T HN 0.412 nan 8.240 nan 0.000 0.441 94 L N 0.789 121.953 121.223 -0.100 0.000 2.653 94 L HA 0.705 5.045 4.340 -0.000 0.000 0.257 94 L C -3.061 173.784 176.870 -0.042 0.000 0.969 94 L CA -2.763 52.043 54.840 -0.056 0.000 0.869 94 L CB 1.759 43.807 42.059 -0.019 0.000 1.439 94 L HN 0.269 nan 8.230 nan 0.000 0.414 95 P HA 0.049 nan 4.420 nan 0.000 0.266 95 P C 0.938 178.250 177.300 0.020 0.000 1.193 95 P CA -0.025 63.075 63.100 -0.001 0.000 0.770 95 P CB 1.029 32.734 31.700 0.008 0.000 0.836 96 L N 1.951 123.181 121.223 0.012 0.000 2.129 96 L HA -0.279 4.060 4.340 -0.000 0.000 0.212 96 L C 2.622 179.532 176.870 0.066 0.000 1.087 96 L CA 2.062 56.906 54.840 0.008 0.000 0.757 96 L CB -1.000 41.025 42.059 -0.056 0.000 0.896 96 L HN 0.427 nan 8.230 nan 0.000 0.434 97 A N -0.115 122.753 122.820 0.080 0.000 1.865 97 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 97 A C 2.110 179.880 177.584 0.310 0.000 1.191 97 A CA 1.568 53.753 52.037 0.247 0.000 0.623 97 A CB -0.384 18.689 19.000 0.122 0.000 0.826 97 A HN 0.363 nan 8.150 nan 0.000 0.444 98 E N 0.080 120.361 120.200 0.134 0.000 2.472 98 E HA -0.037 4.313 4.350 -0.000 0.000 0.200 98 E C 0.246 176.888 176.600 0.069 0.000 1.046 98 E CA 0.237 56.681 56.400 0.073 0.000 0.871 98 E CB -0.313 29.408 29.700 0.036 0.000 0.806 98 E HN 0.505 nan 8.360 nan 0.000 0.533 99 I N 3.705 124.352 120.570 0.129 0.000 2.395 99 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 99 I C -2.124 174.068 176.117 0.125 0.000 1.023 99 I CA -2.674 58.691 61.300 0.108 0.000 1.350 99 I CB 0.544 38.608 38.000 0.106 0.000 1.409 99 I HN -0.257 nan 8.210 nan 0.000 0.507 100 P HA 0.109 nan 4.420 nan 0.000 0.271 100 P C -0.310 177.027 177.300 0.061 0.000 1.220 100 P CA -0.224 62.873 63.100 -0.006 0.000 0.768 100 P CB 0.529 32.218 31.700 -0.017 0.000 0.848 101 E N 1.490 121.729 120.200 0.066 0.000 2.459 101 E HA 0.182 4.532 4.350 -0.000 0.000 0.264 101 E C 1.253 177.888 176.600 0.058 0.000 1.055 101 E CA 0.571 57.044 56.400 0.121 0.000 0.957 101 E CB -0.253 29.523 29.700 0.127 0.000 0.952 101 E HN 0.781 nan 8.360 nan 0.000 0.448 102 G N 0.556 109.387 108.800 0.053 0.000 2.179 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 102 G C 0.180 175.096 174.900 0.027 0.000 0.977 102 G CA 0.214 45.333 45.100 0.032 0.000 0.641 102 G HN 0.350 nan 8.290 nan 0.000 0.533 103 V N 1.022 120.957 119.914 0.035 0.000 2.716 103 V HA 0.570 4.690 4.120 -0.000 0.000 0.304 103 V C -1.967 174.145 176.094 0.030 0.000 1.053 103 V CA -1.759 60.558 62.300 0.029 0.000 0.984 103 V CB 1.924 33.766 31.823 0.031 0.000 1.021 103 V HN 0.051 nan 8.190 nan 0.000 0.467 104 P HA 0.426 nan 4.420 nan 0.000 0.287 104 P C -1.048 176.270 177.300 0.030 0.000 1.281 104 P CA 0.027 63.142 63.100 0.025 0.000 0.781 104 P CB 1.090 32.802 31.700 0.020 0.000 0.903 105 V N 3.500 123.436 119.914 0.037 0.000 3.102 105 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 105 V C 0.161 176.290 176.094 0.058 0.000 1.135 105 V CA -0.436 61.891 62.300 0.046 0.000 1.022 105 V CB 2.237 34.090 31.823 0.050 0.000 1.056 105 V HN 0.818 nan 8.190 nan 0.000 0.436 106 C N 0.372 119.715 119.300 0.072 0.000 3.332 106 C HA 0.779 5.239 4.460 -0.000 0.000 0.329 106 C C 0.044 175.105 174.990 0.120 0.000 1.434 106 C CA -0.944 58.125 59.018 0.085 0.000 1.314 106 C CB 1.021 28.799 27.740 0.063 0.000 1.664 106 C HN 1.162 nan 8.230 nan 0.000 0.457 107 N N -0.179 118.583 118.700 0.103 0.000 2.667 107 N HA -0.152 4.588 4.740 -0.000 0.000 0.263 107 N C -0.597 175.009 175.510 0.161 0.000 1.038 107 N CA 0.798 53.895 53.050 0.078 0.000 0.749 107 N CB -0.953 37.568 38.487 0.058 0.000 0.892 107 N HN 0.916 nan 8.380 nan 0.000 0.546 108 V N 1.745 121.745 119.914 0.143 0.000 2.455 108 V HA 0.127 4.247 4.120 -0.000 0.000 0.273 108 V C 1.025 177.155 176.094 0.060 0.000 1.045 108 V CA -0.481 61.925 62.300 0.178 0.000 0.976 108 V CB 1.034 33.023 31.823 0.275 0.000 0.993 108 V HN 0.319 nan 8.190 nan 0.000 0.475 109 E N 2.592 122.840 120.200 0.080 0.000 2.384 109 E HA 0.037 4.387 4.350 -0.000 0.000 0.266 109 E C 0.887 177.484 176.600 -0.005 0.000 1.012 109 E CA 0.041 56.433 56.400 -0.014 0.000 0.901 109 E CB 0.854 30.590 29.700 0.060 0.000 0.967 109 E HN 0.672 nan 8.360 nan 0.000 0.435 110 S N 1.913 117.526 115.700 -0.144 0.000 2.436 110 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 110 S C 0.515 175.164 174.600 0.080 0.000 1.014 110 S CA 0.745 58.963 58.200 0.029 0.000 0.950 110 S CB 0.230 63.351 63.200 -0.133 0.000 0.784 110 S HN 0.553 nan 8.310 nan 0.000 0.504 111 S N 1.165 116.876 115.700 0.019 0.000 2.541 111 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 111 S C -3.324 171.287 174.600 0.018 0.000 1.133 111 S CA -1.529 56.687 58.200 0.027 0.000 0.876 111 S CB 1.885 65.096 63.200 0.018 0.000 1.105 111 S HN 0.084 nan 8.310 nan 0.000 0.470 112 P HA 0.203 nan 4.420 nan 0.000 0.261 112 P C 1.127 178.435 177.300 0.014 0.000 1.173 112 P CA 1.730 64.842 63.100 0.021 0.000 0.760 112 P CB 0.101 31.811 31.700 0.016 0.000 0.783 113 G N 3.937 112.750 108.800 0.022 0.000 2.217 113 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 113 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 113 G C 0.645 175.545 174.900 0.001 0.000 0.990 113 G CA 0.492 45.600 45.100 0.014 0.000 0.627 113 G HN 0.578 nan 8.290 nan 0.000 0.522 114 D N 0.229 120.621 120.400 -0.014 0.000 2.350 114 D HA 0.336 4.976 4.640 -0.000 0.000 0.216 114 D C 1.985 178.242 176.300 -0.073 0.000 0.968 114 D CA 1.456 55.428 54.000 -0.048 0.000 0.894 114 D CB -0.671 40.086 40.800 -0.073 0.000 0.909 114 D HN 1.745 nan 8.370 nan 0.000 0.520 115 G N -1.172 107.600 108.800 -0.046 0.000 2.143 115 G HA2 0.103 4.063 3.960 -0.000 0.000 0.249 115 G HA3 0.103 4.063 3.960 -0.000 0.000 0.249 115 G C 0.685 175.375 174.900 -0.350 0.000 0.981 115 G CA 0.104 45.132 45.100 -0.121 0.000 0.665 115 G HN 1.426 nan 8.290 nan 0.000 0.528 116 G N -1.483 107.169 108.800 -0.246 0.000 3.225 116 G HA2 0.396 4.356 3.960 -0.000 0.000 0.686 116 G HA3 0.396 4.356 3.960 -0.000 0.000 0.686 116 G C 0.022 174.743 174.900 -0.299 0.000 1.105 116 G CA 0.477 45.395 45.100 -0.303 0.000 0.831 116 G HN 0.831 nan 8.290 nan 0.000 0.578 117 K N 0.784 120.959 120.400 -0.376 0.000 2.703 117 K HA 0.226 4.546 4.320 -0.000 0.000 0.196 117 K C 0.749 177.081 176.600 -0.447 0.000 1.457 117 K CA 0.518 56.485 56.287 -0.534 0.000 1.115 117 K CB 0.299 32.242 32.500 -0.929 0.000 1.661 117 K HN 0.460 nan 8.250 nan 0.000 0.552 118 F N 1.865 121.811 119.950 -0.007 0.000 2.377 118 F HA 0.518 5.045 4.527 -0.000 0.000 0.328 118 F C 0.694 176.495 175.800 0.002 0.000 1.094 118 F CA -0.766 57.233 58.000 -0.002 0.000 1.093 118 F CB 0.926 39.928 39.000 0.004 0.000 1.214 118 F HN 0.140 nan 8.300 nan 0.000 0.518 119 A N 2.336 125.282 122.820 0.211 0.000 1.936 119 A HA -0.204 4.116 4.320 -0.000 0.000 0.254 119 A C 0.733 178.356 177.584 0.066 0.000 1.352 119 A CA 0.677 52.781 52.037 0.112 0.000 0.724 119 A CB -1.177 17.887 19.000 0.106 0.000 1.196 119 A HN 0.925 nan 8.150 nan 0.000 0.283 120 R N 0.158 120.680 120.500 0.036 0.000 2.513 120 R HA 0.454 4.794 4.340 -0.000 0.000 0.245 120 R C 0.985 177.280 176.300 -0.008 0.000 0.908 120 R CA 0.421 56.523 56.100 0.002 0.000 1.023 120 R CB 0.199 30.480 30.300 -0.031 0.000 1.338 120 R HN 1.247 nan 8.270 nan 0.000 0.575 121 A N 1.583 124.403 122.820 0.001 0.000 2.310 121 A HA 0.303 4.623 4.320 -0.000 0.000 0.260 121 A C 0.265 177.847 177.584 -0.004 0.000 1.112 121 A CA -0.205 51.829 52.037 -0.006 0.000 0.804 121 A CB 0.304 19.306 19.000 0.003 0.000 1.081 121 A HN 0.166 nan 8.150 nan 0.000 0.499 122 S N 0.139 115.834 115.700 -0.009 0.000 2.998 122 S HA 0.310 4.780 4.470 -0.000 0.000 0.348 122 S C 1.450 176.049 174.600 -0.002 0.000 1.210 122 S CA 1.259 59.454 58.200 -0.008 0.000 1.118 122 S CB -0.707 62.486 63.200 -0.010 0.000 0.832 122 S HN 2.198 nan 8.310 nan 0.000 0.516 123 G N 1.840 110.640 108.800 -0.001 0.000 2.175 123 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 123 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 123 G C 0.374 175.278 174.900 0.007 0.000 0.979 123 G CA 0.386 45.487 45.100 0.002 0.000 0.663 123 G HN 1.280 nan 8.290 nan 0.000 0.533 124 V N -1.641 118.280 119.914 0.012 0.000 3.441 124 V HA 0.863 4.983 4.120 -0.000 0.000 0.300 124 V C 0.029 176.137 176.094 0.023 0.000 1.062 124 V CA -0.072 62.239 62.300 0.018 0.000 1.064 124 V CB 1.611 33.449 31.823 0.024 0.000 1.197 124 V HN 1.628 nan 8.190 nan 0.000 0.451 125 N N -0.763 117.953 118.700 0.027 0.000 3.265 125 N HA 0.686 5.426 4.740 -0.000 0.000 0.235 125 N C -0.961 174.568 175.510 0.032 0.000 1.343 125 N CA -0.186 52.883 53.050 0.032 0.000 0.904 125 N CB 1.256 39.758 38.487 0.025 0.000 1.492 125 N HN 1.173 nan 8.380 nan 0.000 0.504 126 A N -0.024 122.819 122.820 0.039 0.000 2.263 126 A HA 0.797 5.117 4.320 -0.000 0.000 0.318 126 A C -0.904 176.693 177.584 0.021 0.000 1.111 126 A CA -0.310 51.744 52.037 0.029 0.000 0.901 126 A CB 1.228 20.254 19.000 0.044 0.000 1.280 126 A HN 0.683 nan 8.150 nan 0.000 0.503 127 Q N -0.018 119.789 119.800 0.011 0.000 2.303 127 Q HA 0.486 4.826 4.340 -0.000 0.000 0.267 127 Q C -1.808 174.199 176.000 0.011 0.000 1.011 127 Q CA -0.404 55.406 55.803 0.012 0.000 0.740 127 Q CB 1.249 29.992 28.738 0.007 0.000 1.250 127 Q HN 0.631 nan 8.270 nan 0.000 0.458 128 L N 5.633 126.870 121.223 0.022 0.000 2.433 128 L HA 0.238 4.578 4.340 -0.000 0.000 0.275 128 L C -0.458 176.434 176.870 0.036 0.000 1.128 128 L CA 0.799 55.654 54.840 0.024 0.000 0.875 128 L CB 0.052 42.141 42.059 0.049 0.000 1.171 128 L HN 0.940 nan 8.230 nan 0.000 0.463 129 L N 2.394 123.630 121.223 0.022 0.000 2.453 129 L HA 0.271 4.611 4.340 -0.000 0.000 0.190 129 L C 0.571 177.472 176.870 0.052 0.000 1.093 129 L CA 0.114 54.972 54.840 0.030 0.000 0.834 129 L CB -0.322 41.743 42.059 0.010 0.000 1.090 129 L HN 0.462 nan 8.230 nan 0.000 0.489 130 T N -0.950 113.620 114.554 0.027 0.000 2.895 130 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 130 T C -0.961 173.744 174.700 0.008 0.000 1.014 130 T CA -0.327 61.797 62.100 0.041 0.000 1.037 130 T CB 2.048 70.925 68.868 0.014 0.000 1.006 130 T HN 0.041 nan 8.240 nan 0.000 0.468 131 H N 0.528 119.599 119.070 0.003 0.000 2.810 131 H HA 0.780 5.336 4.556 -0.000 0.000 0.316 131 H C -0.312 175.018 175.328 0.004 0.000 1.426 131 H CA -0.121 55.929 56.048 0.004 0.000 1.413 131 H CB 1.410 31.174 29.762 0.004 0.000 1.874 131 H HN 0.629 nan 8.280 nan 0.000 0.737 132 D N -1.474 119.002 120.400 0.126 0.000 3.105 132 D HA 0.000 4.640 4.640 -0.000 0.000 0.297 132 D C -0.108 176.229 176.300 0.061 0.000 1.148 132 D CA -0.474 53.566 54.000 0.067 0.000 0.721 132 D CB 0.707 41.520 40.800 0.022 0.000 1.295 132 D HN 0.591 nan 8.370 nan 0.000 0.457 133 R N 0.061 120.585 120.500 0.041 0.000 2.246 133 R HA 0.222 4.562 4.340 -0.000 0.000 0.199 133 R C 1.259 177.571 176.300 0.019 0.000 0.984 133 R CA 0.478 56.599 56.100 0.034 0.000 1.015 133 R CB 0.332 30.649 30.300 0.027 0.000 0.930 133 R HN 0.284 nan 8.270 nan 0.000 0.475 134 N N -0.451 118.256 118.700 0.012 0.000 2.503 134 N HA 0.033 4.773 4.740 -0.000 0.000 0.210 134 N C -0.307 175.199 175.510 -0.007 0.000 1.077 134 N CA 0.344 53.396 53.050 0.004 0.000 0.855 134 N CB 1.329 39.819 38.487 0.005 0.000 1.323 134 N HN -0.097 nan 8.380 nan 0.000 0.452 135 V N 0.963 120.869 119.914 -0.015 0.000 2.686 135 V HA 0.726 4.846 4.120 -0.000 0.000 0.306 135 V C -1.507 174.547 176.094 -0.067 0.000 1.065 135 V CA -0.745 61.537 62.300 -0.031 0.000 0.894 135 V CB 1.551 33.362 31.823 -0.020 0.000 1.004 135 V HN 0.167 nan 8.190 nan 0.000 0.424 136 A N 6.343 129.109 122.820 -0.091 0.000 2.273 136 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 136 A C -0.648 176.879 177.584 -0.095 0.000 1.358 136 A CA -0.423 51.520 52.037 -0.156 0.000 0.910 136 A CB 1.036 19.924 19.000 -0.186 0.000 1.159 136 A HN 0.935 nan 8.150 nan 0.000 0.526 137 V N 4.271 124.136 119.914 -0.082 0.000 2.408 137 V HA 0.285 4.405 4.120 -0.000 0.000 0.267 137 V C 0.062 176.127 176.094 -0.049 0.000 1.047 137 V CA -0.071 62.196 62.300 -0.054 0.000 0.937 137 V CB 0.917 32.718 31.823 -0.036 0.000 0.999 137 V HN 0.612 nan 8.190 nan 0.000 0.472 138 V N 5.159 125.043 119.914 -0.050 0.000 2.715 138 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 138 V C 0.008 176.069 176.094 -0.055 0.000 1.054 138 V CA -1.052 61.223 62.300 -0.041 0.000 0.928 138 V CB 2.146 33.952 31.823 -0.027 0.000 1.007 138 V HN 0.823 nan 8.190 nan 0.000 0.437 139 K N 4.283 124.659 120.400 -0.040 0.000 2.334 139 K HA 0.547 4.867 4.320 -0.000 0.000 0.265 139 K C -0.751 175.819 176.600 -0.049 0.000 1.039 139 K CA -0.507 55.752 56.287 -0.047 0.000 0.920 139 K CB 0.610 33.094 32.500 -0.028 0.000 1.160 139 K HN 0.587 nan 8.250 nan 0.000 0.451 140 L N 5.749 126.920 121.223 -0.086 0.000 2.476 140 L HA 0.155 4.495 4.340 -0.000 0.000 0.264 140 L C -1.020 175.826 176.870 -0.040 0.000 1.224 140 L CA -1.644 53.147 54.840 -0.081 0.000 0.821 140 L CB 0.294 42.252 42.059 -0.169 0.000 1.101 140 L HN 0.591 nan 8.230 nan 0.000 0.488 141 P HA -0.204 nan 4.420 nan 0.000 0.217 141 P C 1.334 178.630 177.300 -0.006 0.000 1.148 141 P CA 1.606 64.706 63.100 -0.000 0.000 0.828 141 P CB 0.018 31.729 31.700 0.018 0.000 0.783 142 S N -1.592 114.099 115.700 -0.016 0.000 2.555 142 S HA 0.162 4.632 4.470 -0.000 0.000 0.230 142 S C 1.698 176.286 174.600 -0.020 0.000 0.978 142 S CA 0.944 59.135 58.200 -0.015 0.000 0.934 142 S CB -1.239 61.949 63.200 -0.021 0.000 0.766 142 S HN 0.357 nan 8.310 nan 0.000 0.533 143 G N 0.513 109.296 108.800 -0.027 0.000 2.179 143 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 143 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 143 G C -0.175 174.702 174.900 -0.037 0.000 0.990 143 G CA 0.125 45.209 45.100 -0.026 0.000 0.646 143 G HN 0.741 nan 8.290 nan 0.000 0.517 144 E N 0.702 120.869 120.200 -0.055 0.000 2.366 144 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 144 E C 0.460 177.012 176.600 -0.079 0.000 1.051 144 E CA -0.671 55.688 56.400 -0.068 0.000 0.884 144 E CB 0.224 29.870 29.700 -0.090 0.000 1.006 144 E HN 0.117 nan 8.360 nan 0.000 0.417 145 M N 3.730 123.289 119.600 -0.068 0.000 2.077 145 M HA 0.233 4.713 4.480 -0.000 0.000 0.348 145 M C -0.497 175.751 176.300 -0.087 0.000 1.252 145 M CA -0.541 54.720 55.300 -0.066 0.000 1.096 145 M CB 0.496 33.070 32.600 -0.044 0.000 1.568 145 M HN 0.247 nan 8.290 nan 0.000 0.456 146 K N 3.584 123.918 120.400 -0.111 0.000 2.265 146 K HA 0.399 4.719 4.320 -0.000 0.000 0.267 146 K C -0.662 175.887 176.600 -0.085 0.000 0.994 146 K CA -0.259 55.947 56.287 -0.135 0.000 0.860 146 K CB 0.986 33.335 32.500 -0.251 0.000 1.099 146 K HN 0.477 nan 8.250 nan 0.000 0.448 147 R N 4.320 124.785 120.500 -0.059 0.000 2.267 147 R HA 0.383 4.723 4.340 -0.000 0.000 0.319 147 R C -0.485 175.805 176.300 -0.018 0.000 1.067 147 R CA -0.242 55.836 56.100 -0.036 0.000 0.936 147 R CB 0.368 30.653 30.300 -0.025 0.000 1.006 147 R HN 0.465 nan 8.270 nan 0.000 0.452 148 L N 1.425 122.639 121.223 -0.015 0.000 2.388 148 L HA 0.273 4.613 4.340 -0.000 0.000 0.264 148 L C -0.177 176.691 176.870 -0.003 0.000 0.998 148 L CA -1.128 53.719 54.840 0.011 0.000 0.817 148 L CB 2.185 44.268 42.059 0.040 0.000 1.338 148 L HN 0.521 nan 8.230 nan 0.000 0.414 149 D N 4.112 124.520 120.400 0.012 0.000 2.487 149 D HA 0.000 4.640 4.640 -0.000 0.000 0.243 149 D C -1.560 174.735 176.300 -0.008 0.000 1.154 149 D CA -0.937 53.065 54.000 0.004 0.000 0.876 149 D CB 1.560 42.369 40.800 0.015 0.000 1.161 149 D HN 0.280 nan 8.370 nan 0.000 0.478 150 P HA -0.154 nan 4.420 nan 0.000 0.225 150 P C 0.995 178.290 177.300 -0.009 0.000 1.148 150 P CA 0.693 63.769 63.100 -0.041 0.000 0.779 150 P CB 0.466 32.141 31.700 -0.043 0.000 0.780 151 Q N -0.500 119.302 119.800 0.003 0.000 2.436 151 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 151 Q C 0.348 176.356 176.000 0.013 0.000 0.965 151 Q CA 0.173 55.982 55.803 0.010 0.000 0.910 151 Q CB -1.318 27.426 28.738 0.010 0.000 0.980 151 Q HN 0.161 nan 8.270 nan 0.000 0.491 152 C N 2.368 121.679 119.300 0.019 0.000 2.651 152 C HA 0.150 4.610 4.460 -0.000 0.000 0.410 152 C C 0.561 175.569 174.990 0.030 0.000 1.372 152 C CA -0.433 58.605 59.018 0.035 0.000 1.707 152 C CB -0.860 26.913 27.740 0.054 0.000 2.501 152 C HN 0.371 nan 8.230 nan 0.000 0.598 153 R N 2.387 122.905 120.500 0.029 0.000 2.615 153 R HA 0.641 4.981 4.340 -0.000 0.000 0.270 153 R C 0.027 176.325 176.300 -0.003 0.000 1.081 153 R CA -0.106 55.976 56.100 -0.030 0.000 1.154 153 R CB 0.587 30.826 30.300 -0.102 0.000 1.063 153 R HN 0.833 nan 8.270 nan 0.000 0.519 154 A N 0.485 123.251 122.820 -0.090 0.000 2.599 154 A HA 0.511 4.831 4.320 -0.000 0.000 0.290 154 A C -1.170 176.369 177.584 -0.075 0.000 1.101 154 A CA -0.684 51.361 52.037 0.012 0.000 0.674 154 A CB 2.071 21.106 19.000 0.058 0.000 1.277 154 A HN 0.518 nan 8.150 nan 0.000 0.419 155 T N 1.565 116.141 114.554 0.037 0.000 2.779 155 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 155 T C 0.137 174.858 174.700 0.036 0.000 0.987 155 T CA -0.074 62.043 62.100 0.029 0.000 0.966 155 T CB 0.346 69.277 68.868 0.105 0.000 0.933 155 T HN 0.452 nan 8.240 nan 0.000 0.442 156 I N 2.963 123.544 120.570 0.019 0.000 2.752 156 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 156 I C 1.285 177.417 176.117 0.025 0.000 1.188 156 I CA 0.660 61.972 61.300 0.021 0.000 1.427 156 I CB -0.035 37.973 38.000 0.014 0.000 1.365 156 I HN 0.930 nan 8.210 nan 0.000 0.585 157 G N 4.166 112.981 108.800 0.024 0.000 2.566 157 G HA2 0.022 3.982 3.960 -0.000 0.000 0.599 157 G HA3 0.022 3.982 3.960 -0.000 0.000 0.599 157 G C -0.781 174.134 174.900 0.025 0.000 1.292 157 G CA -0.492 44.621 45.100 0.021 0.000 0.922 157 G HN 0.980 nan 8.290 nan 0.000 0.514 158 V N -2.302 117.625 119.914 0.020 0.000 2.975 158 V HA 0.870 4.990 4.120 -0.000 0.000 0.318 158 V C 1.003 177.108 176.094 0.019 0.000 1.077 158 V CA -0.829 61.483 62.300 0.021 0.000 1.000 158 V CB 1.554 33.385 31.823 0.015 0.000 1.066 158 V HN 1.433 nan 8.190 nan 0.000 0.452 159 V N 2.468 122.393 119.914 0.018 0.000 2.740 159 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 159 V C 1.458 177.555 176.094 0.005 0.000 1.054 159 V CA 0.858 63.166 62.300 0.012 0.000 1.106 159 V CB 0.621 32.450 31.823 0.010 0.000 0.957 159 V HN 1.300 nan 8.190 nan 0.000 0.486 160 G N 2.508 111.309 108.800 0.002 0.000 2.699 160 G HA2 0.430 4.389 3.960 -0.000 0.000 0.246 160 G HA3 0.430 4.389 3.960 -0.000 0.000 0.246 160 G C 1.055 175.953 174.900 -0.003 0.000 1.219 160 G CA 0.243 45.342 45.100 -0.000 0.000 0.866 160 G HN 1.910 nan 8.290 nan 0.000 0.572 161 G N -1.259 107.541 108.800 -0.001 0.000 2.159 161 G HA2 0.094 4.054 3.960 -0.000 0.000 0.256 161 G HA3 0.094 4.054 3.960 -0.000 0.000 0.256 161 G C 0.964 175.861 174.900 -0.006 0.000 0.977 161 G CA 0.615 45.714 45.100 -0.002 0.000 0.652 161 G HN 1.783 nan 8.290 nan 0.000 0.531 162 G N -1.158 107.639 108.800 -0.005 0.000 2.670 162 G HA2 0.447 4.407 3.960 -0.000 0.000 0.233 162 G HA3 0.447 4.407 3.960 -0.000 0.000 0.233 162 G C 1.637 176.530 174.900 -0.012 0.000 1.251 162 G CA 1.609 46.705 45.100 -0.007 0.000 0.849 162 G HN 1.962 nan 8.290 nan 0.000 0.588 163 G N 0.282 109.072 108.800 -0.016 0.000 2.179 163 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 163 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 163 G C 1.433 176.310 174.900 -0.038 0.000 0.977 163 G CA 1.100 46.186 45.100 -0.024 0.000 0.641 163 G HN 0.917 nan 8.290 nan 0.000 0.533 164 R N 0.136 120.613 120.500 -0.037 0.000 2.103 164 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 164 R C 2.344 178.587 176.300 -0.095 0.000 1.142 164 R CA 2.225 58.291 56.100 -0.057 0.000 0.960 164 R CB -0.609 29.666 30.300 -0.041 0.000 0.858 164 R HN 0.377 nan 8.270 nan 0.000 0.439 165 T N 1.071 115.579 114.554 -0.077 0.000 3.051 165 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 165 T C 0.733 175.375 174.700 -0.096 0.000 1.127 165 T CA 1.150 63.195 62.100 -0.091 0.000 1.107 165 T CB -0.179 68.663 68.868 -0.043 0.000 0.898 165 T HN 0.340 nan 8.240 nan 0.000 0.517 166 D N 1.000 121.354 120.400 -0.078 0.000 2.219 166 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 166 D C 1.031 177.283 176.300 -0.080 0.000 0.970 166 D CA 0.977 54.938 54.000 -0.064 0.000 0.851 166 D CB 0.095 40.868 40.800 -0.046 0.000 0.943 166 D HN 0.362 nan 8.370 nan 0.000 0.488 167 K N 1.809 122.138 120.400 -0.117 0.000 2.213 167 K HA 0.233 4.553 4.320 -0.000 0.000 0.270 167 K C -2.453 174.029 176.600 -0.197 0.000 1.002 167 K CA -1.634 54.578 56.287 -0.125 0.000 0.868 167 K CB 1.617 34.050 32.500 -0.113 0.000 1.093 167 K HN -0.128 nan 8.250 nan 0.000 0.454 168 P HA 0.007 nan 4.420 nan 0.000 0.271 168 P C 0.191 177.436 177.300 -0.093 0.000 1.218 168 P CA -0.067 62.969 63.100 -0.107 0.000 0.780 168 P CB 0.484 32.181 31.700 -0.005 0.000 0.901 169 F N 1.114 121.071 119.950 0.011 0.000 2.269 169 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 169 F C 2.199 178.008 175.800 0.015 0.000 1.082 169 F CA 1.010 59.013 58.000 0.005 0.000 1.360 169 F CB -0.218 38.779 39.000 -0.004 0.000 1.041 169 F HN 0.069 nan 8.300 nan 0.000 0.512 170 V N -1.494 118.548 119.914 0.214 0.000 0.439 170 V HA -0.425 3.695 4.120 -0.000 0.000 0.091 170 V C 0.126 176.294 176.094 0.124 0.000 2.586 170 V CA 2.311 64.690 62.300 0.131 0.000 3.733 170 V CB -1.791 30.085 31.823 0.089 0.000 1.009 170 V HN 0.531 nan 8.190 nan 0.000 1.056 171 K N -0.925 119.559 120.400 0.139 0.000 2.502 171 K HA 0.899 5.219 4.320 -0.000 0.000 0.257 171 K C 0.640 177.287 176.600 0.078 0.000 0.938 171 K CA -0.195 56.152 56.287 0.100 0.000 0.819 171 K CB 2.367 34.913 32.500 0.077 0.000 1.333 171 K HN 0.336 nan 8.250 nan 0.000 0.434 172 A N 2.478 125.349 122.820 0.084 0.000 1.915 172 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 172 A C 2.036 179.613 177.584 -0.013 0.000 1.198 172 A CA 2.566 54.672 52.037 0.116 0.000 0.647 172 A CB -1.682 17.446 19.000 0.213 0.000 0.825 172 A HN 1.008 nan 8.150 nan 0.000 0.456 173 G N -0.152 108.638 108.800 -0.016 0.000 2.553 173 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.218 173 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.218 173 G C 1.382 176.225 174.900 -0.096 0.000 1.195 173 G CA 1.422 46.452 45.100 -0.117 0.000 0.779 173 G HN 0.570 nan 8.290 nan 0.000 0.577 174 N N 0.659 119.378 118.700 0.032 0.000 2.049 174 N HA -0.129 4.611 4.740 -0.000 0.000 0.198 174 N C 2.134 177.560 175.510 -0.139 0.000 1.030 174 N CA 1.276 54.392 53.050 0.110 0.000 0.870 174 N CB -0.270 38.363 38.487 0.243 0.000 1.045 174 N HN 0.112 nan 8.380 nan 0.000 0.434 175 K N 0.372 120.441 120.400 -0.551 0.000 2.032 175 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 175 K C 1.976 177.983 176.600 -0.988 0.000 1.048 175 K CA 1.265 56.881 56.287 -1.119 0.000 0.927 175 K CB -0.814 30.908 32.500 -1.297 0.000 0.712 175 K HN 0.476 nan 8.250 nan 0.000 0.441 176 H N 0.206 118.659 119.070 -1.028 0.000 2.267 176 H HA -0.203 4.353 4.556 -0.000 0.000 0.291 176 H C 2.115 177.145 175.328 -0.497 0.000 1.094 176 H CA 2.496 58.062 56.048 -0.802 0.000 1.227 176 H CB -0.042 29.376 29.762 -0.573 0.000 1.351 176 H HN 0.335 nan 8.280 nan 0.000 0.483 177 H N 0.270 119.348 119.070 0.013 0.000 2.319 177 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 177 H C 2.445 177.719 175.328 -0.091 0.000 1.092 177 H CA 1.558 57.623 56.048 0.029 0.000 1.302 177 H CB -0.410 29.393 29.762 0.068 0.000 1.373 177 H HN 0.416 nan 8.280 nan 0.000 0.497 178 K N 0.162 120.556 120.400 -0.011 0.000 2.020 178 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 178 K C 2.109 178.646 176.600 -0.105 0.000 1.050 178 K CA 1.584 57.855 56.287 -0.026 0.000 0.929 178 K CB -0.020 32.466 32.500 -0.022 0.000 0.714 178 K HN -0.003 nan 8.250 nan 0.000 0.443 179 M N 1.246 120.675 119.600 -0.285 0.000 2.267 179 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 179 M C 1.776 177.985 176.300 -0.153 0.000 1.063 179 M CA 1.485 56.630 55.300 -0.258 0.000 1.090 179 M CB -0.180 32.151 32.600 -0.447 0.000 1.392 179 M HN 0.045 nan 8.290 nan 0.000 0.422 180 K N -0.791 119.503 120.400 -0.176 0.000 2.365 180 K HA 0.075 4.395 4.320 -0.000 0.000 0.199 180 K C 1.065 177.660 176.600 -0.010 0.000 1.045 180 K CA 0.957 57.178 56.287 -0.109 0.000 0.962 180 K CB 0.056 32.489 32.500 -0.112 0.000 0.759 180 K HN 0.294 nan 8.250 nan 0.000 0.469 181 A N 1.016 123.853 122.820 0.029 0.000 2.415 181 A HA 0.167 4.487 4.320 -0.000 0.000 0.248 181 A C -0.259 177.429 177.584 0.173 0.000 1.299 181 A CA -0.231 51.877 52.037 0.119 0.000 0.899 181 A CB 0.122 19.203 19.000 0.135 0.000 0.997 181 A HN 0.017 nan 8.150 nan 0.000 0.506 182 R N -1.526 119.037 120.500 0.105 0.000 2.740 182 R HA 0.394 4.734 4.340 -0.000 0.000 0.273 182 R C -0.006 176.351 176.300 0.096 0.000 0.998 182 R CA -0.345 55.831 56.100 0.128 0.000 0.900 182 R CB 1.080 31.426 30.300 0.078 0.000 1.223 182 R HN 0.147 nan 8.270 nan 0.000 0.466 183 G N 1.169 110.040 108.800 0.119 0.000 2.852 183 G HA2 0.285 4.245 3.960 -0.000 0.000 0.280 183 G HA3 0.285 4.245 3.960 -0.000 0.000 0.280 183 G C -0.597 174.371 174.900 0.114 0.000 0.731 183 G CA 0.457 45.620 45.100 0.104 0.000 2.037 183 G HN 0.315 nan 8.290 nan 0.000 0.560 184 T N 0.230 114.838 114.554 0.090 0.000 2.932 184 T HA 0.359 4.709 4.350 -0.000 0.000 0.318 184 T C -0.652 174.096 174.700 0.080 0.000 1.265 184 T CA -0.853 61.316 62.100 0.115 0.000 1.036 184 T CB 2.246 71.183 68.868 0.115 0.000 1.209 184 T HN 0.379 nan 8.240 nan 0.000 0.484 185 K N 1.728 122.187 120.400 0.098 0.000 2.262 185 K HA 0.521 4.840 4.320 -0.000 0.000 0.282 185 K C -1.645 175.018 176.600 0.105 0.000 1.066 185 K CA -0.497 55.791 56.287 0.001 0.000 0.901 185 K CB 0.473 32.960 32.500 -0.021 0.000 1.089 185 K HN 0.654 nan 8.250 nan 0.000 0.476 186 W N 7.004 128.242 121.300 -0.102 0.000 3.138 186 W HA 0.449 5.109 4.660 -0.000 0.000 0.331 186 W C -2.147 174.318 176.519 -0.091 0.000 1.166 186 W CA -1.617 55.675 57.345 -0.089 0.000 1.212 186 W CB 1.125 30.520 29.460 -0.108 0.000 1.399 186 W HN 0.643 nan 8.180 nan 0.000 0.514 187 P HA 0.221 nan 4.420 nan 0.000 0.282 187 P C -1.145 175.800 177.300 -0.591 0.000 1.286 187 P CA 0.002 62.350 63.100 -1.253 0.000 0.777 187 P CB 0.741 31.593 31.700 -1.412 0.000 1.184 188 N N -0.542 117.835 118.700 -0.538 0.000 2.446 188 N HA 0.282 5.022 4.740 -0.000 0.000 0.265 188 N C -0.683 174.707 175.510 -0.199 0.000 0.975 188 N CA -0.471 52.428 53.050 -0.253 0.000 0.928 188 N CB 1.809 40.208 38.487 -0.146 0.000 1.160 188 N HN 0.096 nan 8.380 nan 0.000 0.495 189 V N 2.623 122.446 119.914 -0.151 0.000 2.465 189 V HA 0.263 4.383 4.120 -0.000 0.000 0.279 189 V C 0.904 176.928 176.094 -0.118 0.000 1.045 189 V CA -0.676 61.550 62.300 -0.124 0.000 0.938 189 V CB 0.763 32.525 31.823 -0.103 0.000 0.986 189 V HN 0.457 nan 8.190 nan 0.000 0.467 190 R N 3.243 123.684 120.500 -0.098 0.000 2.370 190 R HA 0.210 4.550 4.340 -0.000 0.000 0.309 190 R C 1.608 177.825 176.300 -0.138 0.000 1.059 190 R CA 0.544 56.591 56.100 -0.089 0.000 0.981 190 R CB 0.484 30.761 30.300 -0.039 0.000 0.972 190 R HN 0.980 nan 8.270 nan 0.000 0.437 191 G N 2.015 110.649 108.800 -0.276 0.000 2.513 191 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.219 191 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.219 191 G C 1.147 175.996 174.900 -0.085 0.000 1.160 191 G CA 0.715 45.494 45.100 -0.534 0.000 0.767 191 G HN 0.452 nan 8.290 nan 0.000 0.571 192 V N 1.138 121.096 119.914 0.074 0.000 3.186 192 V HA 0.059 4.179 4.120 -0.000 0.000 0.270 192 V C 2.709 178.832 176.094 0.049 0.000 1.149 192 V CA 1.526 63.889 62.300 0.105 0.000 1.160 192 V CB -0.289 31.585 31.823 0.085 0.000 0.758 192 V HN 0.530 nan 8.190 nan 0.000 0.516 193 A N -1.389 121.437 122.820 0.010 0.000 2.348 193 A HA 0.412 4.732 4.320 -0.000 0.000 0.224 193 A C 1.063 178.648 177.584 0.001 0.000 1.227 193 A CA -0.006 52.032 52.037 0.002 0.000 0.885 193 A CB 0.008 18.997 19.000 -0.018 0.000 0.933 193 A HN 0.454 nan 8.150 nan 0.000 0.506 194 M N -0.162 119.441 119.600 0.006 0.000 2.527 194 M HA 0.304 4.784 4.480 -0.000 0.000 0.283 194 M C -0.232 176.093 176.300 0.042 0.000 1.188 194 M CA -0.702 54.608 55.300 0.017 0.000 0.941 194 M CB 0.183 32.794 32.600 0.018 0.000 1.498 194 M HN 0.077 nan 8.290 nan 0.000 0.510 195 N N -0.058 118.666 118.700 0.041 0.000 2.413 195 N HA 0.294 5.034 4.740 -0.000 0.000 0.266 195 N C 0.668 176.211 175.510 0.054 0.000 1.238 195 N CA 0.034 53.108 53.050 0.041 0.000 0.972 195 N CB 0.966 39.469 38.487 0.028 0.000 1.210 195 N HN 0.744 nan 8.380 nan 0.000 0.547 196 A N 0.619 123.464 122.820 0.041 0.000 1.859 196 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 196 A C 2.110 179.712 177.584 0.030 0.000 1.198 196 A CA 1.956 54.015 52.037 0.037 0.000 0.629 196 A CB -1.092 17.921 19.000 0.022 0.000 0.830 196 A HN 0.476 nan 8.150 nan 0.000 0.446 197 V N 0.332 120.259 119.914 0.022 0.000 2.527 197 V HA -0.256 3.864 4.120 -0.000 0.000 0.255 197 V C 1.423 177.527 176.094 0.017 0.000 1.081 197 V CA 2.856 65.164 62.300 0.013 0.000 1.092 197 V CB -0.611 31.218 31.823 0.011 0.000 0.673 197 V HN 0.581 nan 8.190 nan 0.000 0.470 198 D N -2.100 118.325 120.400 0.040 0.000 2.366 198 D HA 0.185 4.825 4.640 -0.000 0.000 0.205 198 D C 0.362 176.732 176.300 0.115 0.000 1.022 198 D CA 0.461 54.496 54.000 0.059 0.000 0.868 198 D CB 0.371 41.206 40.800 0.058 0.000 0.953 198 D HN 0.729 nan 8.370 nan 0.000 0.514 199 H N -1.477 117.576 119.070 -0.027 0.000 3.121 199 H HA 0.147 4.703 4.556 -0.000 0.000 0.337 199 H C -2.122 173.178 175.328 -0.047 0.000 1.198 199 H CA -0.905 55.109 56.048 -0.057 0.000 1.274 199 H CB 2.051 31.781 29.762 -0.053 0.000 1.954 199 H HN -0.339 nan 8.280 nan 0.000 0.531 200 P HA -0.161 nan 4.420 nan 0.000 0.217 200 P C 1.059 178.437 177.300 0.131 0.000 1.148 200 P CA 1.491 64.444 63.100 -0.245 0.000 0.828 200 P CB 0.078 31.551 31.700 -0.379 0.000 0.783 201 F N -0.237 119.818 119.950 0.174 0.000 2.811 201 F HA 0.122 4.649 4.527 -0.000 0.000 0.301 201 F C 1.946 177.805 175.800 0.098 0.000 1.151 201 F CA -0.639 57.460 58.000 0.166 0.000 1.412 201 F CB -0.230 38.910 39.000 0.232 0.000 1.113 201 F HN -0.072 nan 8.300 nan 0.000 0.579 202 G N 0.420 109.396 108.800 0.294 0.000 2.684 202 G HA2 0.401 4.361 3.960 -0.000 0.000 0.255 202 G HA3 0.401 4.361 3.960 -0.000 0.000 0.255 202 G C 0.349 175.296 174.900 0.078 0.000 1.219 202 G CA 0.350 45.543 45.100 0.154 0.000 0.901 202 G HN 0.505 nan 8.290 nan 0.000 0.548 203 G N -1.915 106.918 108.800 0.055 0.000 2.728 203 G HA2 0.540 4.500 3.960 -0.000 0.000 0.294 203 G HA3 0.540 4.500 3.960 -0.000 0.000 0.294 203 G C 0.559 175.479 174.900 0.034 0.000 1.342 203 G CA 0.429 45.549 45.100 0.035 0.000 0.866 203 G HN 2.934 nan 8.290 nan 0.000 0.534 204 G N -2.053 106.771 108.800 0.040 0.000 2.767 204 G HA2 0.411 4.371 3.960 -0.000 0.000 0.686 204 G HA3 0.411 4.371 3.960 -0.000 0.000 0.686 204 G C 1.511 176.466 174.900 0.092 0.000 1.213 204 G CA 0.738 45.888 45.100 0.084 0.000 0.803 204 G HN 2.455 nan 8.290 nan 0.000 0.603 205 G N 1.291 110.145 108.800 0.089 0.000 2.462 205 G HA2 0.187 4.147 3.960 -0.000 0.000 0.220 205 G HA3 0.187 4.147 3.960 -0.000 0.000 0.220 205 G C 0.967 175.898 174.900 0.052 0.000 1.121 205 G CA 1.854 46.987 45.100 0.056 0.000 0.758 205 G HN 1.228 nan 8.290 nan 0.000 0.559 206 R N -1.292 119.257 120.500 0.082 0.000 3.076 206 R HA 0.607 4.947 4.340 -0.000 0.000 0.239 206 R C -1.024 175.357 176.300 0.136 0.000 1.392 206 R CA -0.909 55.225 56.100 0.058 0.000 1.044 206 R CB 0.823 31.111 30.300 -0.019 0.000 1.389 206 R HN 0.020 nan 8.270 nan 0.000 0.498 207 Q N 0.640 120.501 119.800 0.102 0.000 2.314 207 Q HA 0.311 4.651 4.340 -0.000 0.000 0.259 207 Q C -1.393 174.725 176.000 0.197 0.000 0.951 207 Q CA -0.424 55.455 55.803 0.127 0.000 0.909 207 Q CB 1.299 30.073 28.738 0.061 0.000 1.236 207 Q HN 0.773 nan 8.270 nan 0.000 0.444 208 H N 0.246 119.296 119.070 -0.033 0.000 3.114 208 H HA 0.385 4.941 4.556 -0.000 0.000 0.325 208 H C -3.026 172.225 175.328 -0.128 0.000 1.206 208 H CA -1.988 54.012 56.048 -0.080 0.000 1.316 208 H CB 0.710 30.431 29.762 -0.069 0.000 1.981 208 H HN 0.314 nan 8.280 nan 0.000 0.527 209 P HA 0.064 nan 4.420 nan 0.000 0.271 209 P C 0.751 177.771 177.300 -0.467 0.000 1.233 209 P CA 0.376 63.123 63.100 -0.589 0.000 0.789 209 P CB 1.072 31.986 31.700 -1.309 0.000 0.951 210 G N 1.175 109.797 108.800 -0.296 0.000 2.417 210 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.212 210 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.212 210 G C 0.556 175.383 174.900 -0.121 0.000 1.187 210 G CA 0.479 45.448 45.100 -0.219 0.000 0.804 210 G HN 0.431 nan 8.290 nan 0.000 0.534 211 K N 0.293 120.660 120.400 -0.056 0.000 2.416 211 K HA 0.396 4.716 4.320 -0.000 0.000 0.244 211 K C -2.355 174.219 176.600 -0.043 0.000 1.044 211 K CA -1.757 54.522 56.287 -0.014 0.000 0.972 211 K CB 0.833 33.363 32.500 0.050 0.000 1.286 211 K HN 0.002 nan 8.250 nan 0.000 0.500 212 P HA 0.082 nan 4.420 nan 0.000 0.274 212 P C -0.583 176.745 177.300 0.045 0.000 1.237 212 P CA -0.109 62.988 63.100 -0.005 0.000 0.793 212 P CB 0.775 32.483 31.700 0.015 0.000 0.977 213 K N -0.144 120.279 120.400 0.040 0.000 2.296 213 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 213 K C 0.705 177.408 176.600 0.172 0.000 1.048 213 K CA 0.545 56.932 56.287 0.168 0.000 0.966 213 K CB -0.021 32.545 32.500 0.110 0.000 0.754 213 K HN 0.354 nan 8.250 nan 0.000 0.466 214 S N 1.423 117.181 115.700 0.097 0.000 2.505 214 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 214 S C -0.268 174.374 174.600 0.069 0.000 1.274 214 S CA -0.433 57.812 58.200 0.075 0.000 1.053 214 S CB 0.533 63.762 63.200 0.048 0.000 0.919 214 S HN 0.094 nan 8.310 nan 0.000 0.490 215 I N 2.236 122.841 120.570 0.058 0.000 2.957 215 I HA 0.496 4.666 4.170 -0.000 0.000 0.310 215 I C 0.128 176.258 176.117 0.022 0.000 1.063 215 I CA -0.514 60.809 61.300 0.039 0.000 1.033 215 I CB 2.081 40.100 38.000 0.031 0.000 1.230 215 I HN 0.556 nan 8.210 nan 0.000 0.447 216 S N 4.476 120.183 115.700 0.013 0.000 2.565 216 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 216 S C 1.342 175.943 174.600 0.002 0.000 1.326 216 S CA -0.217 57.987 58.200 0.007 0.000 1.045 216 S CB 0.647 63.849 63.200 0.004 0.000 0.918 216 S HN 0.647 nan 8.310 nan 0.000 0.505 217 R N 2.826 123.328 120.500 0.003 0.000 2.103 217 R HA -0.094 4.246 4.340 -0.000 0.000 0.242 217 R C 1.341 177.638 176.300 -0.005 0.000 1.142 217 R CA 1.707 57.807 56.100 0.000 0.000 0.960 217 R CB -1.079 29.223 30.300 0.002 0.000 0.858 217 R HN 0.715 nan 8.270 nan 0.000 0.439 218 N N 0.764 119.462 118.700 -0.005 0.000 2.573 218 N HA -0.055 4.685 4.740 -0.000 0.000 0.187 218 N C 0.182 175.685 175.510 -0.013 0.000 1.107 218 N CA 0.513 53.559 53.050 -0.008 0.000 0.918 218 N CB -0.160 38.323 38.487 -0.006 0.000 0.966 218 N HN 0.127 nan 8.380 nan 0.000 0.448 219 A N 3.163 125.975 122.820 -0.014 0.000 2.548 219 A HA 0.134 4.454 4.320 -0.000 0.000 0.247 219 A C -1.717 175.849 177.584 -0.030 0.000 1.067 219 A CA -0.839 51.185 52.037 -0.022 0.000 0.757 219 A CB -0.171 18.814 19.000 -0.024 0.000 0.996 219 A HN 0.074 nan 8.150 nan 0.000 0.504 220 P HA 0.164 nan 4.420 nan 0.000 0.269 220 P C -2.666 174.606 177.300 -0.048 0.000 1.215 220 P CA -1.089 61.989 63.100 -0.036 0.000 0.780 220 P CB 0.003 31.682 31.700 -0.035 0.000 0.898 221 P HA -0.005 nan 4.420 nan 0.000 0.268 221 P C 0.963 178.222 177.300 -0.069 0.000 1.208 221 P CA 1.028 64.094 63.100 -0.057 0.000 0.777 221 P CB 0.023 31.692 31.700 -0.051 0.000 0.875 222 G N 2.486 111.234 108.800 -0.086 0.000 2.345 222 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 222 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 222 G C 1.202 176.013 174.900 -0.148 0.000 1.058 222 G CA 0.330 45.369 45.100 -0.102 0.000 0.632 222 G HN 0.636 nan 8.290 nan 0.000 0.508 223 R N 1.085 121.507 120.500 -0.130 0.000 2.307 223 R HA 0.259 4.599 4.340 -0.000 0.000 0.200 223 R C 1.061 177.270 176.300 -0.150 0.000 0.893 223 R CA 0.491 56.501 56.100 -0.150 0.000 1.042 223 R CB 0.055 30.297 30.300 -0.097 0.000 1.059 223 R HN 0.210 nan 8.270 nan 0.000 0.530 224 K N 2.246 122.577 120.400 -0.115 0.000 2.127 224 K HA 0.104 4.424 4.320 -0.000 0.000 0.261 224 K C -0.753 175.784 176.600 -0.104 0.000 1.129 224 K CA -0.221 56.014 56.287 -0.087 0.000 0.993 224 K CB 0.310 32.777 32.500 -0.054 0.000 1.410 224 K HN 0.083 nan 8.250 nan 0.000 0.380 225 V N -0.338 119.488 119.914 -0.146 0.000 3.182 225 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 225 V C 0.355 176.382 176.094 -0.112 0.000 1.240 225 V CA 0.037 62.240 62.300 -0.162 0.000 1.063 225 V CB 1.022 32.660 31.823 -0.309 0.000 1.076 225 V HN 0.803 nan 8.190 nan 0.000 0.446 226 G N 0.983 109.764 108.800 -0.031 0.000 2.509 226 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.256 226 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.256 226 G C -0.642 174.339 174.900 0.134 0.000 1.152 226 G CA 0.363 45.578 45.100 0.193 0.000 0.951 226 G HN 1.193 nan 8.290 nan 0.000 0.559 227 D N 1.974 122.461 120.400 0.145 0.000 2.441 227 D HA 0.414 5.054 4.640 -0.000 0.000 0.221 227 D C 0.796 177.134 176.300 0.063 0.000 1.156 227 D CA -0.035 54.020 54.000 0.091 0.000 0.896 227 D CB 0.377 41.228 40.800 0.086 0.000 1.028 227 D HN 0.487 nan 8.370 nan 0.000 0.509 228 I N 1.321 121.918 120.570 0.045 0.000 2.587 228 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 228 I C 1.320 177.453 176.117 0.026 0.000 1.134 228 I CA -0.321 60.996 61.300 0.029 0.000 1.410 228 I CB 0.488 38.499 38.000 0.020 0.000 1.392 228 I HN 0.398 nan 8.210 nan 0.000 0.545 229 A N 4.705 127.538 122.820 0.022 0.000 2.642 229 A HA -0.215 4.105 4.320 -0.000 0.000 0.307 229 A C 0.959 178.556 177.584 0.021 0.000 1.512 229 A CA 0.926 52.974 52.037 0.019 0.000 0.861 229 A CB -1.999 17.009 19.000 0.013 0.000 0.991 229 A HN 0.979 nan 8.150 nan 0.000 0.449 230 S N -0.985 114.731 115.700 0.026 0.000 2.546 230 S HA 0.228 4.698 4.470 -0.000 0.000 0.290 230 S C 0.765 175.378 174.600 0.021 0.000 1.290 230 S CA 0.473 58.689 58.200 0.026 0.000 1.069 230 S CB 0.801 64.021 63.200 0.033 0.000 0.846 230 S HN 0.514 nan 8.310 nan 0.000 0.495 231 K N 2.384 122.795 120.400 0.018 0.000 2.459 231 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 231 K C 0.686 177.295 176.600 0.014 0.000 1.030 231 K CA 0.350 56.645 56.287 0.014 0.000 1.026 231 K CB -0.105 32.401 32.500 0.012 0.000 0.809 231 K HN 0.895 nan 8.250 nan 0.000 0.504 232 R N -1.740 118.770 120.500 0.017 0.000 3.086 232 R HA 0.134 4.474 4.340 -0.000 0.000 0.286 232 R C -1.334 174.978 176.300 0.020 0.000 0.958 232 R CA -0.833 55.276 56.100 0.017 0.000 0.822 232 R CB 0.251 30.559 30.300 0.014 0.000 1.382 232 R HN 0.006 nan 8.270 nan 0.000 0.519 233 T N -2.812 111.754 114.554 0.019 0.000 2.731 233 T HA 0.766 5.115 4.350 -0.000 0.000 0.300 233 T C 0.585 175.296 174.700 0.018 0.000 1.283 233 T CA -0.146 61.968 62.100 0.022 0.000 1.005 233 T CB 1.091 69.974 68.868 0.026 0.000 1.420 233 T HN 1.932 nan 8.240 nan 0.000 0.503 234 G N 0.892 109.704 108.800 0.019 0.000 2.645 234 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.239 234 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.239 234 G C 0.124 175.034 174.900 0.016 0.000 1.331 234 G CA 0.340 45.449 45.100 0.016 0.000 0.890 234 G HN 1.020 nan 8.290 nan 0.000 0.572 235 R N -0.145 120.363 120.500 0.013 0.000 2.507 235 R HA 0.358 4.698 4.340 -0.000 0.000 0.230 235 R C 1.582 177.888 176.300 0.010 0.000 0.897 235 R CA 0.240 56.347 56.100 0.012 0.000 1.006 235 R CB 0.316 30.624 30.300 0.013 0.000 1.341 235 R HN 1.037 nan 8.270 nan 0.000 0.604 236 G N 1.243 110.048 108.800 0.009 0.000 2.474 236 G HA2 0.343 4.303 3.960 -0.000 0.000 0.233 236 G HA3 0.343 4.303 3.960 -0.000 0.000 0.233 236 G C 0.497 175.402 174.900 0.007 0.000 1.278 236 G CA 0.694 45.798 45.100 0.008 0.000 0.861 236 G HN 0.420 nan 8.290 nan 0.000 0.567 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925