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 2e2g_1_H DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVCTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.606 174.600 0.010 0.000 1.055 4 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 5 I N -0.145 120.441 120.570 0.026 0.000 2.588 5 I HA 0.653 4.823 4.170 -0.000 0.000 0.283 5 I C -2.444 173.734 176.117 0.102 0.000 1.119 5 I CA -1.574 59.785 61.300 0.098 0.000 1.419 5 I CB -0.243 37.827 38.000 0.117 0.000 1.394 5 I HN 0.070 nan 8.210 nan 0.000 0.562 6 P HA 0.182 nan 4.420 nan 0.000 0.269 6 P C -0.677 176.695 177.300 0.120 0.000 1.217 6 P CA -0.231 62.912 63.100 0.072 0.000 0.783 6 P CB 0.475 32.185 31.700 0.016 0.000 0.898 7 L N 2.263 123.529 121.223 0.073 0.000 2.375 7 L HA 0.308 4.647 4.340 -0.000 0.000 0.271 7 L C 0.890 177.811 176.870 0.085 0.000 1.107 7 L CA -0.844 54.042 54.840 0.075 0.000 0.806 7 L CB 0.350 42.434 42.059 0.042 0.000 1.146 7 L HN 0.331 nan 8.230 nan 0.000 0.447 8 I N 2.203 122.825 120.570 0.087 0.000 2.919 8 I HA -0.172 3.998 4.170 -0.000 0.000 0.303 8 I C 1.381 177.523 176.117 0.042 0.000 1.221 8 I CA 1.573 62.914 61.300 0.068 0.000 1.444 8 I CB 0.146 38.178 38.000 0.054 0.000 1.331 8 I HN 0.997 nan 8.210 nan 0.000 0.572 9 G N 4.206 113.023 108.800 0.028 0.000 2.284 9 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.230 9 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.230 9 G C 0.148 175.055 174.900 0.012 0.000 1.021 9 G CA -0.237 44.870 45.100 0.012 0.000 0.619 9 G HN 0.630 nan 8.290 nan 0.000 0.510 10 E N 0.915 121.129 120.200 0.024 0.000 2.373 10 E HA 0.499 4.849 4.350 -0.000 0.000 0.263 10 E C 0.719 177.336 176.600 0.027 0.000 1.073 10 E CA -0.674 55.737 56.400 0.018 0.000 0.894 10 E CB 0.707 30.414 29.700 0.012 0.000 1.008 10 E HN 0.265 nan 8.360 nan 0.000 0.420 11 R N 2.038 122.553 120.500 0.025 0.000 2.537 11 R HA 0.045 4.385 4.340 -0.000 0.000 0.280 11 R C -0.463 175.890 176.300 0.089 0.000 1.058 11 R CA -0.148 55.984 56.100 0.053 0.000 1.057 11 R CB 0.265 30.591 30.300 0.042 0.000 0.973 11 R HN 0.477 nan 8.270 nan 0.000 0.438 12 F N 6.345 126.283 119.950 -0.019 0.000 2.572 12 F HA 0.134 4.660 4.527 -0.000 0.000 0.370 12 F C -1.729 174.064 175.800 -0.012 0.000 1.103 12 F CA -1.410 56.578 58.000 -0.020 0.000 1.286 12 F CB 0.521 39.535 39.000 0.023 0.000 1.105 12 F HN 0.444 nan 8.300 nan 0.000 0.583 13 P HA -0.050 nan 4.420 nan 0.000 0.263 13 P C -1.171 176.031 177.300 -0.165 0.000 1.195 13 P CA 0.169 63.044 63.100 -0.375 0.000 0.762 13 P CB 0.503 31.898 31.700 -0.509 0.000 0.799 14 E N 4.688 124.870 120.200 -0.029 0.000 2.366 14 E HA 0.284 4.634 4.350 -0.000 0.000 0.266 14 E C -0.285 176.323 176.600 0.013 0.000 1.015 14 E CA 0.330 56.756 56.400 0.042 0.000 0.906 14 E CB -0.134 29.583 29.700 0.028 0.000 0.979 14 E HN 0.378 nan 8.360 nan 0.000 0.443 15 M N 1.603 121.233 119.600 0.051 0.000 2.562 15 M HA 0.464 4.944 4.480 -0.000 0.000 0.281 15 M C -1.318 174.996 176.300 0.023 0.000 1.195 15 M CA -0.803 54.511 55.300 0.024 0.000 0.888 15 M CB 1.820 34.427 32.600 0.012 0.000 1.731 15 M HN 0.177 nan 8.290 nan 0.000 0.493 16 E N 1.922 122.122 120.200 0.001 0.000 2.191 16 E HA 0.682 5.032 4.350 -0.000 0.000 0.278 16 E C -0.930 175.660 176.600 -0.017 0.000 0.972 16 E CA -0.778 55.613 56.400 -0.014 0.000 0.804 16 E CB 2.865 32.553 29.700 -0.019 0.000 1.110 16 E HN 0.619 nan 8.360 nan 0.000 0.394 17 V N -0.458 119.436 119.914 -0.033 0.000 3.078 17 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 17 V C -0.386 175.676 176.094 -0.054 0.000 1.138 17 V CA -0.799 61.481 62.300 -0.032 0.000 1.007 17 V CB 2.046 33.855 31.823 -0.025 0.000 1.045 17 V HN 0.524 nan 8.190 nan 0.000 0.432 18 T N 2.846 117.372 114.554 -0.046 0.000 2.771 18 T HA 0.753 5.103 4.350 -0.000 0.000 0.281 18 T C 0.065 174.733 174.700 -0.054 0.000 0.982 18 T CA 0.183 62.249 62.100 -0.057 0.000 0.978 18 T CB 1.156 69.988 68.868 -0.060 0.000 0.930 18 T HN 1.343 nan 8.240 nan 0.000 0.447 19 T N -1.168 113.350 114.554 -0.060 0.000 2.864 19 T HA 0.402 4.752 4.350 -0.000 0.000 0.289 19 T C 0.549 175.236 174.700 -0.022 0.000 1.082 19 T CA -0.841 61.236 62.100 -0.038 0.000 1.009 19 T CB 1.490 70.304 68.868 -0.089 0.000 1.234 19 T HN 0.403 nan 8.240 nan 0.000 0.526 20 D N -1.002 119.410 120.400 0.019 0.000 2.392 20 D HA -0.087 4.553 4.640 -0.000 0.000 0.228 20 D C 1.043 177.439 176.300 0.161 0.000 1.003 20 D CA 0.969 55.001 54.000 0.054 0.000 0.917 20 D CB -0.658 40.200 40.800 0.097 0.000 0.890 20 D HN 0.841 nan 8.370 nan 0.000 0.532 21 H N -0.939 118.094 119.070 -0.061 0.000 2.586 21 H HA 0.428 4.984 4.556 -0.000 0.000 0.273 21 H C 0.967 176.252 175.328 -0.072 0.000 0.997 21 H CA -0.221 55.790 56.048 -0.062 0.000 1.177 21 H CB 0.849 30.573 29.762 -0.064 0.000 1.471 21 H HN 0.299 nan 8.280 nan 0.000 0.538 22 G N 0.506 109.325 108.800 0.032 0.000 2.343 22 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.562 22 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.562 22 G C -1.174 173.690 174.900 -0.061 0.000 1.269 22 G CA -0.721 44.366 45.100 -0.022 0.000 1.011 22 G HN 0.041 nan 8.290 nan 0.000 0.498 23 V N 1.016 120.892 119.914 -0.063 0.000 2.614 23 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 23 V C 0.969 176.993 176.094 -0.117 0.000 1.049 23 V CA 0.674 62.928 62.300 -0.076 0.000 1.038 23 V CB 0.664 32.456 31.823 -0.052 0.000 0.980 23 V HN 1.076 nan 8.190 nan 0.000 0.481 24 I N 1.193 121.672 120.570 -0.152 0.000 2.865 24 I HA 0.638 4.808 4.170 -0.000 0.000 0.302 24 I C -0.712 175.320 176.117 -0.141 0.000 1.140 24 I CA -1.138 60.033 61.300 -0.216 0.000 1.021 24 I CB 2.204 39.900 38.000 -0.508 0.000 1.233 24 I HN 0.393 nan 8.210 nan 0.000 0.427 25 K N 4.626 124.964 120.400 -0.102 0.000 2.248 25 K HA 0.630 4.950 4.320 -0.000 0.000 0.281 25 K C -1.406 175.150 176.600 -0.073 0.000 1.054 25 K CA -0.533 55.719 56.287 -0.057 0.000 0.903 25 K CB 1.052 33.538 32.500 -0.023 0.000 1.077 25 K HN 0.621 nan 8.250 nan 0.000 0.474 26 L N 6.521 127.731 121.223 -0.021 0.000 2.325 26 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 26 L C -1.506 175.486 176.870 0.204 0.000 1.023 26 L CA -2.129 52.715 54.840 0.007 0.000 0.811 26 L CB 1.820 43.891 42.059 0.020 0.000 1.249 26 L HN 0.573 nan 8.230 nan 0.000 0.431 27 P HA -0.045 nan 4.420 nan 0.000 0.237 27 P C 0.290 177.627 177.300 0.061 0.000 1.178 27 P CA 0.479 63.664 63.100 0.142 0.000 0.766 27 P CB 0.239 32.129 31.700 0.316 0.000 0.876 28 D N -0.099 120.319 120.400 0.030 0.000 2.149 28 D HA -0.237 4.402 4.640 -0.000 0.000 0.194 28 D C 1.847 178.095 176.300 -0.086 0.000 1.001 28 D CA 1.478 55.473 54.000 -0.007 0.000 0.849 28 D CB -1.540 39.254 40.800 -0.010 0.000 0.939 28 D HN 0.357 nan 8.370 nan 0.000 0.449 29 H N -1.303 117.593 119.070 -0.290 0.000 2.460 29 H HA -0.169 4.387 4.556 -0.000 0.000 0.297 29 H C 1.309 176.298 175.328 -0.565 0.000 1.103 29 H CA 1.637 57.395 56.048 -0.483 0.000 1.292 29 H CB -0.069 29.280 29.762 -0.688 0.000 1.376 29 H HN 0.321 nan 8.280 nan 0.000 0.531 30 Y N -2.300 117.955 120.300 -0.076 0.000 2.464 30 Y HA 0.030 4.579 4.550 -0.000 0.000 0.288 30 Y C 2.518 178.429 175.900 0.019 0.000 1.133 30 Y CA 0.379 58.471 58.100 -0.014 0.000 1.223 30 Y CB 0.165 38.669 38.460 0.073 0.000 1.187 30 Y HN -0.011 nan 8.280 nan 0.000 0.539 31 V N -0.111 119.896 119.914 0.155 0.000 2.282 31 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 31 V C 2.121 178.231 176.094 0.027 0.000 1.057 31 V CA 2.340 64.689 62.300 0.082 0.000 1.032 31 V CB -1.045 30.815 31.823 0.062 0.000 0.645 31 V HN 0.381 nan 8.190 nan 0.000 0.447 32 S N -0.146 115.537 115.700 -0.028 0.000 2.407 32 S HA -0.306 4.164 4.470 -0.000 0.000 0.235 32 S C 1.581 176.154 174.600 -0.046 0.000 1.036 32 S CA 1.816 59.980 58.200 -0.060 0.000 1.013 32 S CB -0.385 62.732 63.200 -0.138 0.000 0.820 32 S HN 0.817 nan 8.310 nan 0.000 0.476 33 Q N -0.007 119.777 119.800 -0.027 0.000 2.188 33 Q HA 0.379 4.719 4.340 -0.000 0.000 0.212 33 Q C 0.871 176.911 176.000 0.065 0.000 0.846 33 Q CA 0.064 55.870 55.803 0.005 0.000 0.989 33 Q CB 0.550 29.285 28.738 -0.004 0.000 1.114 33 Q HN 0.468 nan 8.270 nan 0.000 0.488 34 G N 2.280 111.126 108.800 0.077 0.000 2.390 34 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.299 34 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.299 34 G C -0.227 174.781 174.900 0.180 0.000 1.002 34 G CA 0.525 45.692 45.100 0.112 0.000 0.979 34 G HN 0.039 nan 8.290 nan 0.000 0.513 35 K N -1.294 119.239 120.400 0.221 0.000 2.267 35 K HA 0.498 4.817 4.320 -0.000 0.000 0.246 35 K C -0.130 176.685 176.600 0.357 0.000 0.954 35 K CA -0.923 55.543 56.287 0.298 0.000 0.824 35 K CB 1.308 33.982 32.500 0.291 0.000 1.167 35 K HN 0.159 nan 8.250 nan 0.000 0.431 36 W N 2.261 123.596 121.300 0.059 0.000 2.283 36 W HA 0.360 5.020 4.660 -0.000 0.000 0.341 36 W C 0.347 176.839 176.519 -0.044 0.000 1.206 36 W CA -0.210 57.126 57.345 -0.017 0.000 1.294 36 W CB 0.240 29.673 29.460 -0.044 0.000 1.154 36 W HN 0.450 nan 8.180 nan 0.000 0.613 37 F N -0.691 119.191 119.950 -0.113 0.000 2.588 37 F HA 0.764 5.291 4.527 -0.000 0.000 0.310 37 F C -1.385 174.281 175.800 -0.223 0.000 1.082 37 F CA -1.713 56.057 58.000 -0.384 0.000 0.929 37 F CB 0.709 39.106 39.000 -1.005 0.000 1.254 37 F HN -0.072 nan 8.300 nan 0.000 0.455 38 V N 4.269 124.104 119.914 -0.130 0.000 2.328 38 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 38 V C -0.397 175.644 176.094 -0.088 0.000 1.021 38 V CA -0.563 61.674 62.300 -0.104 0.000 0.838 38 V CB 1.185 32.960 31.823 -0.080 0.000 0.999 38 V HN 0.836 nan 8.190 nan 0.000 0.447 39 L N 7.365 128.596 121.223 0.012 0.000 2.276 39 L HA 0.695 5.034 4.340 -0.000 0.000 0.286 39 L C -0.839 176.047 176.870 0.028 0.000 1.061 39 L CA -0.096 54.716 54.840 -0.047 0.000 0.807 39 L CB 0.584 42.745 42.059 0.169 0.000 1.177 39 L HN 0.656 nan 8.230 nan 0.000 0.429 40 F N 1.791 121.705 119.950 -0.060 0.000 2.569 40 F HA 0.764 5.291 4.527 -0.000 0.000 0.312 40 F C -0.496 175.311 175.800 0.011 0.000 1.109 40 F CA -0.804 57.153 58.000 -0.073 0.000 0.919 40 F CB 1.138 40.025 39.000 -0.189 0.000 1.211 40 F HN 0.249 nan 8.300 nan 0.000 0.446 41 S N 1.692 117.441 115.700 0.082 0.000 2.664 41 S HA 0.681 5.150 4.470 -0.000 0.000 0.304 41 S C -1.323 173.174 174.600 -0.171 0.000 1.099 41 S CA -0.761 57.495 58.200 0.093 0.000 1.003 41 S CB 1.386 64.682 63.200 0.161 0.000 1.092 41 S HN 0.752 nan 8.310 nan 0.000 0.525 42 H N -0.463 118.763 119.070 0.261 0.000 3.085 42 H HA 0.207 4.763 4.556 -0.000 0.000 0.356 42 H C -2.483 172.956 175.328 0.185 0.000 1.178 42 H CA -1.315 54.876 56.048 0.237 0.000 1.214 42 H CB 1.737 31.666 29.762 0.280 0.000 1.881 42 H HN 0.268 nan 8.280 nan 0.000 0.538 43 P HA -0.071 nan 4.420 nan 0.000 0.215 43 P C -0.057 177.325 177.300 0.137 0.000 1.153 43 P CA 1.591 64.803 63.100 0.188 0.000 0.853 43 P CB 0.629 32.451 31.700 0.204 0.000 0.788 44 A N -2.166 120.705 122.820 0.085 0.000 2.586 44 A HA 0.454 4.774 4.320 -0.000 0.000 0.291 44 A C -1.453 175.960 177.584 -0.286 0.000 1.062 44 A CA -0.699 51.322 52.037 -0.028 0.000 0.666 44 A CB 0.304 19.281 19.000 -0.039 0.000 1.281 44 A HN -0.201 nan 8.150 nan 0.000 0.421 45 D N -0.430 119.677 120.400 -0.489 0.000 2.377 45 D HA 0.522 5.162 4.640 -0.000 0.000 0.245 45 D C 0.160 175.738 176.300 -1.204 0.000 1.196 45 D CA 0.225 53.366 54.000 -1.433 0.000 0.962 45 D CB -0.163 40.145 40.800 -0.821 0.000 1.127 45 D HN 0.523 nan 8.370 nan 0.000 0.471 46 F N -1.331 117.401 119.950 -2.029 0.000 3.004 46 F HA -0.234 4.293 4.527 -0.000 0.000 0.264 46 F C 0.517 175.930 175.800 -0.645 0.000 0.979 46 F CA 0.465 57.793 58.000 -1.120 0.000 0.896 46 F CB -2.033 36.534 39.000 -0.722 0.000 0.813 46 F HN 0.136 nan 8.300 nan 0.000 0.804 47 T N -2.482 111.811 114.554 -0.434 0.000 2.856 47 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 47 T C -1.400 173.269 174.700 -0.052 0.000 1.008 47 T CA -1.831 60.166 62.100 -0.172 0.000 0.997 47 T CB 2.821 71.613 68.868 -0.126 0.000 0.992 47 T HN -0.156 nan 8.240 nan 0.000 0.454 48 P HA -0.004 nan 4.420 nan 0.000 0.217 48 P C 1.635 178.956 177.300 0.036 0.000 1.154 48 P CA 0.408 63.511 63.100 0.006 0.000 0.841 48 P CB -0.040 31.658 31.700 -0.003 0.000 0.788 49 V N 0.214 120.153 119.914 0.042 0.000 2.379 49 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 49 V C 2.867 179.014 176.094 0.087 0.000 1.044 49 V CA 1.864 64.203 62.300 0.064 0.000 1.036 49 V CB -1.442 30.425 31.823 0.075 0.000 0.664 49 V HN 0.150 nan 8.190 nan 0.000 0.453 50 C N -0.381 118.976 119.300 0.096 0.000 2.429 50 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 50 C C 2.977 177.811 174.990 -0.261 0.000 1.262 50 C CA 1.640 60.658 59.018 0.001 0.000 1.733 50 C CB -1.306 26.430 27.740 -0.007 0.000 2.010 50 C HN 0.597 nan 8.230 nan 0.000 0.483 51 T N 1.120 115.622 114.554 -0.087 0.000 2.720 51 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 51 T C 1.917 176.638 174.700 0.034 0.000 1.037 51 T CA 2.382 64.440 62.100 -0.070 0.000 1.144 51 T CB -0.600 68.339 68.868 0.119 0.000 0.864 51 T HN 0.846 nan 8.240 nan 0.000 0.444 52 T N 0.341 114.934 114.554 0.065 0.000 2.915 52 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 52 T C 1.687 176.443 174.700 0.093 0.000 1.071 52 T CA 1.139 63.290 62.100 0.085 0.000 1.132 52 T CB -0.242 68.664 68.868 0.063 0.000 0.878 52 T HN 0.480 nan 8.240 nan 0.000 0.479 53 E N -0.151 120.124 120.200 0.126 0.000 2.122 53 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 53 E C 1.720 178.572 176.600 0.421 0.000 0.977 53 E CA 0.418 56.933 56.400 0.192 0.000 0.820 53 E CB -0.146 29.736 29.700 0.303 0.000 0.770 53 E HN 0.374 nan 8.360 nan 0.000 0.462 54 F N 0.830 120.865 119.950 0.142 0.000 2.095 54 F HA -0.204 4.322 4.527 -0.000 0.000 0.298 54 F C 2.280 178.223 175.800 0.237 0.000 1.104 54 F CA 0.710 58.844 58.000 0.225 0.000 1.232 54 F CB -0.964 37.973 39.000 -0.105 0.000 0.987 54 F HN -0.113 nan 8.300 nan 0.000 0.475 55 V N -1.253 118.847 119.914 0.310 0.000 2.295 55 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 55 V C 2.587 178.780 176.094 0.165 0.000 1.049 55 V CA 1.986 64.401 62.300 0.192 0.000 1.024 55 V CB -0.968 30.941 31.823 0.144 0.000 0.648 55 V HN 0.357 nan 8.190 nan 0.000 0.447 56 S N -0.753 115.011 115.700 0.106 0.000 2.359 56 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 56 S C 1.854 176.455 174.600 0.001 0.000 1.035 56 S CA 1.918 60.114 58.200 -0.005 0.000 1.018 56 S CB -0.445 62.668 63.200 -0.145 0.000 0.876 56 S HN 0.534 nan 8.310 nan 0.000 0.448 57 F N 1.490 121.474 119.950 0.056 0.000 2.171 57 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 57 F C 2.533 178.501 175.800 0.281 0.000 1.090 57 F CA 0.959 58.991 58.000 0.053 0.000 1.293 57 F CB -0.456 38.351 39.000 -0.321 0.000 1.013 57 F HN 0.275 nan 8.300 nan 0.000 0.486 58 A N 0.241 123.352 122.820 0.486 0.000 1.930 58 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 58 A C 2.035 179.785 177.584 0.277 0.000 1.175 58 A CA 1.029 53.282 52.037 0.360 0.000 0.627 58 A CB -0.504 18.584 19.000 0.147 0.000 0.815 58 A HN 0.306 nan 8.150 nan 0.000 0.443 59 R N -0.857 119.771 120.500 0.212 0.000 2.323 59 R HA 0.116 4.455 4.340 -0.000 0.000 0.198 59 R C 0.635 177.041 176.300 0.177 0.000 0.988 59 R CA 0.479 56.675 56.100 0.160 0.000 1.041 59 R CB -0.021 30.338 30.300 0.099 0.000 0.926 59 R HN 0.403 nan 8.270 nan 0.000 0.476 60 R N -1.053 119.609 120.500 0.269 0.000 2.566 60 R HA 0.070 4.410 4.340 -0.000 0.000 0.388 60 R C 0.628 177.149 176.300 0.368 0.000 0.989 60 R CA -0.190 56.035 56.100 0.210 0.000 1.164 60 R CB 0.278 30.661 30.300 0.138 0.000 1.459 60 R HN 0.107 nan 8.270 nan 0.000 0.553 61 Y N 1.716 122.197 120.300 0.301 0.000 2.200 61 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 61 Y C 2.037 178.096 175.900 0.265 0.000 1.137 61 Y CA 1.749 60.062 58.100 0.354 0.000 1.163 61 Y CB 0.316 38.939 38.460 0.272 0.000 0.988 61 Y HN -0.065 nan 8.280 nan 0.000 0.518 62 E N 0.486 120.804 120.200 0.196 0.000 2.110 62 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 62 E C 1.753 178.349 176.600 -0.006 0.000 0.988 62 E CA 1.593 58.031 56.400 0.063 0.000 0.804 62 E CB -0.363 29.405 29.700 0.113 0.000 0.745 62 E HN 0.494 nan 8.360 nan 0.000 0.458 63 D N -1.016 119.374 120.400 -0.016 0.000 2.144 63 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 63 D C 1.657 177.825 176.300 -0.222 0.000 0.984 63 D CA 0.764 54.691 54.000 -0.123 0.000 0.834 63 D CB -0.234 40.452 40.800 -0.190 0.000 0.955 63 D HN 0.236 nan 8.370 nan 0.000 0.465 64 F N 0.785 120.657 119.950 -0.130 0.000 2.113 64 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 64 F C 2.587 178.271 175.800 -0.192 0.000 1.103 64 F CA 0.574 58.476 58.000 -0.165 0.000 1.248 64 F CB -0.089 38.819 39.000 -0.154 0.000 0.999 64 F HN -0.176 nan 8.300 nan 0.000 0.475 65 Q N 0.339 120.082 119.800 -0.095 0.000 2.096 65 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 65 Q C 2.209 178.181 176.000 -0.047 0.000 0.982 65 Q CA 1.451 57.182 55.803 -0.121 0.000 0.850 65 Q CB -0.666 27.960 28.738 -0.187 0.000 0.901 65 Q HN 0.325 nan 8.270 nan 0.000 0.422 66 R N 0.016 120.489 120.500 -0.044 0.000 2.105 66 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 66 R C 1.894 178.171 176.300 -0.039 0.000 1.135 66 R CA 1.006 57.089 56.100 -0.029 0.000 0.967 66 R CB -0.196 30.091 30.300 -0.021 0.000 0.861 66 R HN 0.232 nan 8.270 nan 0.000 0.442 67 L N -0.468 120.716 121.223 -0.065 0.000 2.599 67 L HA 0.217 4.557 4.340 -0.000 0.000 0.230 67 L C 0.950 177.756 176.870 -0.108 0.000 1.141 67 L CA 0.424 55.200 54.840 -0.107 0.000 0.877 67 L CB 0.169 42.124 42.059 -0.174 0.000 1.009 67 L HN 0.568 nan 8.230 nan 0.000 0.447 68 G N 0.670 109.450 108.800 -0.034 0.000 2.212 68 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.255 68 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.255 68 G C -0.192 174.749 174.900 0.069 0.000 1.062 68 G CA 0.026 45.138 45.100 0.020 0.000 0.815 68 G HN 0.120 nan 8.290 nan 0.000 0.497 69 V N 0.549 120.504 119.914 0.068 0.000 2.444 69 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 69 V C -0.381 175.747 176.094 0.056 0.000 1.022 69 V CA -1.066 61.307 62.300 0.122 0.000 0.850 69 V CB 1.876 33.816 31.823 0.195 0.000 0.992 69 V HN 0.263 nan 8.190 nan 0.000 0.426 70 D N 3.536 123.939 120.400 0.006 0.000 2.277 70 D HA 0.636 5.276 4.640 -0.000 0.000 0.250 70 D C -0.409 175.755 176.300 -0.227 0.000 1.032 70 D CA -0.166 53.788 54.000 -0.075 0.000 0.947 70 D CB 2.054 42.825 40.800 -0.047 0.000 1.159 70 D HN 0.293 nan 8.370 nan 0.000 0.460 71 L N 1.436 122.517 121.223 -0.237 0.000 2.346 71 L HA 0.625 4.965 4.340 -0.000 0.000 0.274 71 L C -0.350 176.245 176.870 -0.458 0.000 1.007 71 L CA -0.835 53.740 54.840 -0.442 0.000 0.818 71 L CB 1.976 43.635 42.059 -0.666 0.000 1.284 71 L HN 0.218 nan 8.230 nan 0.000 0.424 72 I N 1.215 121.370 120.570 -0.691 0.000 2.627 72 I HA 0.517 4.686 4.170 -0.000 0.000 0.288 72 I C -0.062 175.329 176.117 -1.211 0.000 1.202 72 I CA -0.174 60.722 61.300 -0.674 0.000 1.050 72 I CB 1.761 39.536 38.000 -0.375 0.000 1.264 72 I HN 0.621 nan 8.210 nan 0.000 0.429 73 G N 7.108 115.268 108.800 -1.067 0.000 2.562 73 G HA2 0.543 4.502 3.960 -0.000 0.000 0.275 73 G HA3 0.543 4.502 3.960 -0.000 0.000 0.275 73 G C -1.368 173.334 174.900 -0.329 0.000 1.196 73 G CA -0.504 44.036 45.100 -0.933 0.000 0.908 73 G HN 0.508 nan 8.290 nan 0.000 0.524 74 L N 0.547 121.745 121.223 -0.042 0.000 2.470 74 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 74 L C -0.992 176.045 176.870 0.279 0.000 0.964 74 L CA -0.537 54.367 54.840 0.107 0.000 0.839 74 L CB 1.588 43.707 42.059 0.099 0.000 1.276 74 L HN 0.644 nan 8.230 nan 0.000 0.403 75 S N 3.345 119.224 115.700 0.298 0.000 2.549 75 S HA 0.613 5.083 4.470 -0.000 0.000 0.280 75 S C -0.720 174.088 174.600 0.347 0.000 1.109 75 S CA -0.445 57.966 58.200 0.351 0.000 0.905 75 S CB 1.935 65.347 63.200 0.354 0.000 1.081 75 S HN 0.405 nan 8.310 nan 0.000 0.477 76 V N 4.804 124.868 119.914 0.249 0.000 2.149 76 V HA 0.414 4.534 4.120 -0.000 0.000 0.245 76 V C -0.165 176.024 176.094 0.159 0.000 1.349 76 V CA 0.193 62.599 62.300 0.176 0.000 1.289 76 V CB -1.150 30.744 31.823 0.118 0.000 1.401 76 V HN 0.751 nan 8.190 nan 0.000 0.501 77 D N 0.496 121.007 120.400 0.186 0.000 2.710 77 D HA 0.277 4.917 4.640 -0.000 0.000 0.276 77 D C -0.355 175.881 176.300 -0.107 0.000 1.267 77 D CA -0.285 53.777 54.000 0.104 0.000 0.772 77 D CB 2.344 43.260 40.800 0.194 0.000 1.299 77 D HN 0.451 nan 8.370 nan 0.000 0.421 78 S N -0.878 114.760 115.700 -0.104 0.000 2.645 78 S HA 0.223 4.693 4.470 -0.000 0.000 0.266 78 S C 1.241 175.568 174.600 -0.456 0.000 1.258 78 S CA -0.462 57.627 58.200 -0.184 0.000 0.990 78 S CB 1.414 64.655 63.200 0.068 0.000 0.967 78 S HN 0.298 nan 8.310 nan 0.000 0.556 79 V N 1.124 120.731 119.914 -0.512 0.000 2.427 79 V HA -0.071 4.048 4.120 -0.000 0.000 0.248 79 V C 1.818 177.699 176.094 -0.355 0.000 1.051 79 V CA 1.792 63.776 62.300 -0.527 0.000 1.048 79 V CB -1.229 30.281 31.823 -0.521 0.000 0.666 79 V HN 0.839 nan 8.190 nan 0.000 0.456 80 F N 1.086 121.041 119.950 0.009 0.000 2.091 80 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 80 F C 2.733 178.621 175.800 0.147 0.000 1.103 80 F CA 2.012 60.057 58.000 0.075 0.000 1.228 80 F CB -1.135 37.898 39.000 0.056 0.000 0.984 80 F HN 0.157 nan 8.300 nan 0.000 0.477 81 S N -1.108 114.769 115.700 0.295 0.000 2.368 81 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 81 S C 1.665 176.512 174.600 0.412 0.000 1.030 81 S CA 1.277 59.699 58.200 0.371 0.000 0.999 81 S CB -0.602 62.799 63.200 0.335 0.000 0.844 81 S HN 0.356 nan 8.310 nan 0.000 0.459 82 H N 2.034 121.230 119.070 0.211 0.000 2.265 82 H HA -0.049 4.507 4.556 -0.000 0.000 0.293 82 H C 2.136 177.583 175.328 0.198 0.000 1.089 82 H CA 1.402 57.598 56.048 0.246 0.000 1.244 82 H CB -0.914 28.936 29.762 0.147 0.000 1.355 82 H HN 0.341 nan 8.280 nan 0.000 0.485 83 I N 0.404 121.145 120.570 0.286 0.000 2.264 83 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 83 I C 2.147 178.413 176.117 0.248 0.000 1.111 83 I CA 1.218 62.641 61.300 0.204 0.000 1.382 83 I CB -0.327 37.770 38.000 0.162 0.000 1.060 83 I HN 0.162 nan 8.210 nan 0.000 0.418 84 K N -0.082 120.518 120.400 0.334 0.000 2.148 84 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 84 K C 1.794 178.696 176.600 0.503 0.000 1.050 84 K CA 1.070 57.617 56.287 0.434 0.000 0.942 84 K CB -0.419 32.399 32.500 0.531 0.000 0.724 84 K HN 0.439 nan 8.250 nan 0.000 0.446 85 W N 2.717 123.998 121.300 -0.033 0.000 2.408 85 W HA -0.070 4.590 4.660 -0.000 0.000 0.311 85 W C 1.632 178.137 176.519 -0.023 0.000 1.190 85 W CA 1.078 58.130 57.345 -0.488 0.000 1.321 85 W CB -0.323 28.637 29.460 -0.833 0.000 1.143 85 W HN -0.060 nan 8.180 nan 0.000 0.501 86 K N 0.055 120.490 120.400 0.059 0.000 2.113 86 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 86 K C 1.869 178.529 176.600 0.101 0.000 1.047 86 K CA 2.034 58.305 56.287 -0.027 0.000 0.928 86 K CB -0.330 32.128 32.500 -0.070 0.000 0.716 86 K HN 0.283 nan 8.250 nan 0.000 0.446 87 E N -0.304 120.013 120.200 0.194 0.000 2.072 87 E HA -0.197 4.152 4.350 -0.000 0.000 0.190 87 E C 1.763 178.529 176.600 0.277 0.000 0.982 87 E CA 0.894 57.409 56.400 0.193 0.000 0.803 87 E CB -0.140 29.690 29.700 0.217 0.000 0.755 87 E HN 0.409 nan 8.360 nan 0.000 0.453 88 W N 1.680 123.133 121.300 0.256 0.000 2.338 88 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 88 W C 1.822 178.521 176.519 0.299 0.000 1.212 88 W CA 1.405 58.978 57.345 0.381 0.000 1.264 88 W CB -0.078 29.686 29.460 0.506 0.000 1.142 88 W HN -0.060 nan 8.180 nan 0.000 0.512 89 I N 0.348 121.301 120.570 0.637 0.000 2.179 89 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 89 I C 2.493 178.666 176.117 0.093 0.000 1.088 89 I CA 2.057 63.605 61.300 0.412 0.000 1.357 89 I CB -0.827 37.313 38.000 0.234 0.000 1.051 89 I HN 0.097 nan 8.210 nan 0.000 0.409 90 E N 1.377 121.601 120.200 0.040 0.000 2.110 90 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 90 E C 2.311 178.852 176.600 -0.099 0.000 0.988 90 E CA 1.216 57.596 56.400 -0.033 0.000 0.804 90 E CB 0.026 29.706 29.700 -0.035 0.000 0.745 90 E HN 0.360 nan 8.360 nan 0.000 0.458 91 R N -0.809 119.603 120.500 -0.147 0.000 2.119 91 R HA -0.088 4.252 4.340 -0.000 0.000 0.222 91 R C 1.913 177.912 176.300 -0.501 0.000 1.088 91 R CA 1.560 57.479 56.100 -0.301 0.000 0.984 91 R CB -0.070 30.043 30.300 -0.312 0.000 0.884 91 R HN 0.268 nan 8.270 nan 0.000 0.447 92 H N -0.863 117.912 119.070 -0.493 0.000 2.604 92 H HA 0.211 4.767 4.556 -0.000 0.000 0.273 92 H C 1.613 176.733 175.328 -0.347 0.000 0.971 92 H CA 0.861 56.544 56.048 -0.609 0.000 1.249 92 H CB 0.764 29.676 29.762 -1.416 0.000 1.449 92 H HN 0.210 nan 8.280 nan 0.000 0.512 93 I N -0.579 119.914 120.570 -0.128 0.000 3.854 93 I HA 0.099 4.269 4.170 -0.000 0.000 0.312 93 I C 1.394 177.502 176.117 -0.015 0.000 1.273 93 I CA 0.681 61.982 61.300 0.002 0.000 1.298 93 I CB 0.525 38.590 38.000 0.109 0.000 1.071 93 I HN 0.246 nan 8.210 nan 0.000 0.428 94 G N 2.176 110.942 108.800 -0.057 0.000 2.153 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 94 G C 0.162 175.045 174.900 -0.029 0.000 0.994 94 G CA 0.153 45.221 45.100 -0.054 0.000 0.698 94 G HN 0.210 nan 8.290 nan 0.000 0.521 95 V N 0.780 120.687 119.914 -0.012 0.000 2.459 95 V HA 0.590 4.709 4.120 -0.000 0.000 0.295 95 V C 0.769 176.840 176.094 -0.039 0.000 1.029 95 V CA -0.882 61.412 62.300 -0.010 0.000 0.874 95 V CB 1.714 33.550 31.823 0.023 0.000 0.985 95 V HN 0.474 nan 8.190 nan 0.000 0.438 96 R N 4.791 125.250 120.500 -0.068 0.000 2.349 96 R HA 0.449 4.789 4.340 -0.000 0.000 0.299 96 R C -0.913 175.264 176.300 -0.204 0.000 1.027 96 R CA -0.734 55.297 56.100 -0.115 0.000 0.958 96 R CB 0.865 31.099 30.300 -0.109 0.000 1.047 96 R HN 0.520 nan 8.270 nan 0.000 0.468 97 I N 7.748 128.140 120.570 -0.297 0.000 2.291 97 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 97 I C -1.638 174.089 176.117 -0.650 0.000 1.064 97 I CA -2.857 58.090 61.300 -0.587 0.000 1.269 97 I CB 0.916 38.487 38.000 -0.715 0.000 1.418 97 I HN 0.595 nan 8.210 nan 0.000 0.485 98 P HA 0.022 nan 4.420 nan 0.000 0.235 98 P C 0.087 177.221 177.300 -0.278 0.000 1.177 98 P CA 0.592 63.426 63.100 -0.443 0.000 0.785 98 P CB 0.074 31.384 31.700 -0.650 0.000 0.885 99 F N -0.049 119.771 119.950 -0.217 0.000 2.378 99 F HA 0.722 5.249 4.527 -0.000 0.000 0.325 99 F C -2.520 172.961 175.800 -0.531 0.000 1.097 99 F CA -3.915 53.938 58.000 -0.246 0.000 1.079 99 F CB -1.006 37.889 39.000 -0.174 0.000 1.240 99 F HN -0.311 nan 8.300 nan 0.000 0.519 100 P HA 0.328 nan 4.420 nan 0.000 0.274 100 P C -0.803 176.317 177.300 -0.299 0.000 1.231 100 P CA -0.041 62.671 63.100 -0.647 0.000 0.790 100 P CB 1.336 32.710 31.700 -0.542 0.000 0.951 101 I N 2.099 122.529 120.570 -0.233 0.000 2.436 101 I HA 0.327 4.496 4.170 -0.000 0.000 0.289 101 I C 0.546 176.682 176.117 0.032 0.000 1.010 101 I CA -1.048 60.160 61.300 -0.152 0.000 1.098 101 I CB 1.450 39.300 38.000 -0.250 0.000 1.266 101 I HN 0.157 nan 8.210 nan 0.000 0.434 102 I N 5.449 126.028 120.570 0.016 0.000 2.662 102 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 102 I C 0.916 177.193 176.117 0.266 0.000 1.161 102 I CA 0.212 61.560 61.300 0.080 0.000 1.415 102 I CB 0.645 38.666 38.000 0.035 0.000 1.385 102 I HN 0.653 nan 8.210 nan 0.000 0.552 103 A N 5.073 127.972 122.820 0.132 0.000 2.396 103 A HA 0.171 4.491 4.320 -0.000 0.000 0.279 103 A C 0.141 177.743 177.584 0.030 0.000 1.165 103 A CA -0.183 51.842 52.037 -0.021 0.000 0.824 103 A CB 0.006 18.859 19.000 -0.245 0.000 1.100 103 A HN 0.732 nan 8.150 nan 0.000 0.516 104 D N 3.063 123.515 120.400 0.086 0.000 2.980 104 D HA 0.241 4.880 4.640 -0.000 0.000 0.333 104 D C -2.423 173.910 176.300 0.054 0.000 1.356 104 D CA -1.531 52.511 54.000 0.071 0.000 0.847 104 D CB 0.602 41.465 40.800 0.105 0.000 1.122 104 D HN 0.358 nan 8.370 nan 0.000 0.475 105 P HA 0.041 nan 4.420 nan 0.000 0.271 105 P C 0.255 177.570 177.300 0.025 0.000 1.216 105 P CA 0.330 63.446 63.100 0.027 0.000 0.776 105 P CB 1.684 33.393 31.700 0.014 0.000 0.881 106 Q N 1.459 121.274 119.800 0.025 0.000 5.138 106 Q HA -0.192 4.148 4.340 -0.000 0.000 0.254 106 Q C 1.079 177.093 176.000 0.023 0.000 1.380 106 Q CA 1.383 57.198 55.803 0.020 0.000 0.811 106 Q CB -2.271 26.476 28.738 0.015 0.000 0.637 106 Q HN 0.903 nan 8.270 nan 0.000 0.991 107 G N -0.112 108.708 108.800 0.034 0.000 2.147 107 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 107 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 107 G C 0.468 175.389 174.900 0.034 0.000 1.005 107 G CA 1.361 46.486 45.100 0.043 0.000 0.713 107 G HN 0.382 nan 8.290 nan 0.000 0.515 108 T N 0.069 114.637 114.554 0.025 0.000 2.652 108 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 108 T C 2.593 177.301 174.700 0.012 0.000 1.039 108 T CA 1.904 64.012 62.100 0.013 0.000 1.153 108 T CB -0.247 68.626 68.868 0.008 0.000 0.863 108 T HN 0.391 nan 8.240 nan 0.000 0.428 109 V N 2.046 121.973 119.914 0.022 0.000 2.261 109 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 109 V C 2.990 179.101 176.094 0.029 0.000 1.047 109 V CA 1.676 63.989 62.300 0.021 0.000 1.015 109 V CB -1.415 30.432 31.823 0.039 0.000 0.642 109 V HN 0.553 nan 8.190 nan 0.000 0.446 110 A N -0.443 122.414 122.820 0.061 0.000 1.986 110 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 110 A C 2.425 180.044 177.584 0.060 0.000 1.171 110 A CA 2.170 54.259 52.037 0.085 0.000 0.640 110 A CB -0.563 18.499 19.000 0.102 0.000 0.811 110 A HN 0.492 nan 8.150 nan 0.000 0.451 111 R N -1.231 119.289 120.500 0.033 0.000 2.062 111 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 111 R C 2.413 178.711 176.300 -0.003 0.000 1.128 111 R CA 1.367 57.478 56.100 0.018 0.000 0.960 111 R CB -0.187 30.119 30.300 0.010 0.000 0.855 111 R HN 0.421 nan 8.270 nan 0.000 0.432 112 R N 0.768 121.254 120.500 -0.024 0.000 2.159 112 R HA -0.066 4.273 4.340 -0.000 0.000 0.237 112 R C 1.457 177.702 176.300 -0.092 0.000 1.131 112 R CA 1.402 57.465 56.100 -0.062 0.000 0.982 112 R CB -0.279 29.970 30.300 -0.085 0.000 0.868 112 R HN 0.259 nan 8.270 nan 0.000 0.453 113 L N -1.330 119.854 121.223 -0.066 0.000 2.607 113 L HA 0.342 4.681 4.340 -0.000 0.000 0.228 113 L C 1.081 177.996 176.870 0.075 0.000 1.123 113 L CA 0.342 55.139 54.840 -0.072 0.000 0.890 113 L CB 0.345 42.345 42.059 -0.099 0.000 1.103 113 L HN 0.514 nan 8.230 nan 0.000 0.468 114 G N 0.300 109.135 108.800 0.057 0.000 2.157 114 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.248 114 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.248 114 G C 0.687 175.638 174.900 0.086 0.000 0.979 114 G CA 0.160 45.298 45.100 0.064 0.000 0.650 114 G HN 0.300 nan 8.290 nan 0.000 0.529 115 L N -0.605 120.698 121.223 0.132 0.000 2.599 115 L HA 0.544 4.884 4.340 -0.000 0.000 0.230 115 L C 1.243 178.170 176.870 0.095 0.000 1.141 115 L CA 0.456 55.389 54.840 0.154 0.000 0.877 115 L CB -0.014 42.178 42.059 0.221 0.000 1.009 115 L HN 0.405 nan 8.230 nan 0.000 0.447 122 T N -3.228 111.271 114.554 -0.092 0.000 8.221 122 T HA -0.275 4.075 4.350 -0.000 0.000 0.308 122 T C 1.121 175.857 174.700 0.059 0.000 2.067 122 T CA 2.006 64.093 62.100 -0.022 0.000 3.452 122 T CB -2.310 66.553 68.868 -0.008 0.000 1.536 122 T HN 1.501 nan 8.240 nan 0.000 0.730 123 H N 2.349 121.451 119.070 0.053 0.000 2.426 123 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 123 H C 2.784 178.153 175.328 0.070 0.000 1.107 123 H CA 2.420 58.502 56.048 0.057 0.000 1.298 123 H CB -1.027 28.760 29.762 0.042 0.000 1.377 123 H HN 0.962 nan 8.280 nan 0.000 0.519 124 T N -1.374 113.288 114.554 0.180 0.000 3.025 124 T HA -0.031 4.319 4.350 -0.000 0.000 0.270 124 T C 1.290 176.080 174.700 0.149 0.000 1.126 124 T CA 0.413 62.593 62.100 0.133 0.000 1.105 124 T CB -0.653 68.265 68.868 0.083 0.000 0.884 124 T HN -0.005 nan 8.240 nan 0.000 0.522 125 V N 2.854 122.859 119.914 0.152 0.000 2.055 125 V HA 0.281 4.401 4.120 -0.000 0.000 0.248 125 V C 0.652 176.848 176.094 0.170 0.000 1.476 125 V CA -0.045 62.353 62.300 0.164 0.000 1.417 125 V CB -1.349 30.565 31.823 0.152 0.000 1.465 125 V HN 0.389 nan 8.190 nan 0.000 0.502 126 R N 1.251 121.862 120.500 0.185 0.000 2.960 126 R HA 0.859 5.199 4.340 -0.000 0.000 0.249 126 R C 0.011 176.412 176.300 0.168 0.000 1.192 126 R CA -0.438 55.749 56.100 0.145 0.000 1.035 126 R CB 2.247 32.646 30.300 0.164 0.000 1.234 126 R HN 0.597 nan 8.270 nan 0.000 0.493 127 G N 0.170 108.976 108.800 0.010 0.000 3.101 127 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.672 127 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.672 127 G C -1.522 173.206 174.900 -0.288 0.000 1.331 127 G CA -1.005 43.901 45.100 -0.322 0.000 0.925 127 G HN 0.302 nan 8.290 nan 0.000 0.596 128 V N 2.738 122.367 119.914 -0.475 0.000 2.384 128 V HA 0.715 4.835 4.120 -0.000 0.000 0.287 128 V C -0.306 175.473 176.094 -0.524 0.000 1.020 128 V CA -0.679 61.479 62.300 -0.237 0.000 0.850 128 V CB 1.183 32.966 31.823 -0.066 0.000 0.987 128 V HN 0.580 nan 8.190 nan 0.000 0.436 129 F N 4.845 124.782 119.950 -0.022 0.000 2.427 129 F HA 0.592 5.119 4.527 -0.000 0.000 0.346 129 F C 0.311 176.047 175.800 -0.107 0.000 1.120 129 F CA -0.742 57.244 58.000 -0.024 0.000 1.033 129 F CB 1.225 40.277 39.000 0.087 0.000 1.126 129 F HN 0.244 nan 8.300 nan 0.000 0.462 130 I N 4.544 125.142 120.570 0.046 0.000 2.312 130 I HA 0.359 4.528 4.170 -0.000 0.000 0.290 130 I C -0.817 175.209 176.117 -0.152 0.000 1.008 130 I CA -0.728 60.566 61.300 -0.009 0.000 1.226 130 I CB 1.065 39.139 38.000 0.124 0.000 1.371 130 I HN 0.220 nan 8.210 nan 0.000 0.468 131 V N 5.654 125.287 119.914 -0.467 0.000 2.409 131 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 131 V C -0.097 175.513 176.094 -0.807 0.000 1.020 131 V CA -0.779 61.100 62.300 -0.701 0.000 0.848 131 V CB 1.739 32.716 31.823 -1.411 0.000 0.990 131 V HN 0.794 nan 8.190 nan 0.000 0.430 132 D N 4.610 124.402 120.400 -1.013 0.000 2.393 132 D HA 0.280 4.920 4.640 -0.000 0.000 0.246 132 D C 1.109 176.836 176.300 -0.955 0.000 1.275 132 D CA 0.035 52.952 54.000 -1.806 0.000 0.979 132 D CB 1.075 40.821 40.800 -1.757 0.000 1.101 132 D HN 0.503 nan 8.370 nan 0.000 0.505 133 A N -0.601 121.729 122.820 -0.818 0.000 2.235 133 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 133 A C 1.579 179.098 177.584 -0.109 0.000 1.172 133 A CA 0.326 52.244 52.037 -0.198 0.000 0.786 133 A CB -0.552 18.475 19.000 0.046 0.000 0.804 133 A HN 0.518 nan 8.150 nan 0.000 0.479 134 R N -1.595 118.802 120.500 -0.173 0.000 2.397 134 R HA 0.327 4.667 4.340 -0.000 0.000 0.241 134 R C 1.049 177.314 176.300 -0.058 0.000 0.914 134 R CA 0.514 56.566 56.100 -0.080 0.000 1.071 134 R CB 0.362 30.619 30.300 -0.072 0.000 1.116 134 R HN 0.535 nan 8.270 nan 0.000 0.524 135 G N 0.750 109.494 108.800 -0.095 0.000 2.144 135 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 135 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 135 G C -0.053 174.836 174.900 -0.018 0.000 0.988 135 G CA -0.262 44.835 45.100 -0.004 0.000 0.659 135 G HN 0.102 nan 8.290 nan 0.000 0.522 136 V N 1.777 121.614 119.914 -0.127 0.000 2.439 136 V HA 0.482 4.602 4.120 -0.000 0.000 0.282 136 V C 1.132 177.144 176.094 -0.135 0.000 1.039 136 V CA -0.731 61.513 62.300 -0.093 0.000 0.913 136 V CB 1.611 33.376 31.823 -0.097 0.000 0.983 136 V HN 0.311 nan 8.190 nan 0.000 0.460 137 I N 6.378 126.938 120.570 -0.017 0.000 2.517 137 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 137 I C 1.291 177.404 176.117 -0.007 0.000 1.106 137 I CA 0.024 61.342 61.300 0.031 0.000 1.402 137 I CB 0.454 38.558 38.000 0.175 0.000 1.399 137 I HN 0.623 nan 8.210 nan 0.000 0.535 138 R N 3.515 123.991 120.500 -0.039 0.000 2.254 138 R HA 0.282 4.622 4.340 -0.000 0.000 0.193 138 R C -0.084 176.245 176.300 0.048 0.000 0.929 138 R CA 0.378 56.474 56.100 -0.007 0.000 1.038 138 R CB 0.328 30.617 30.300 -0.017 0.000 1.009 138 R HN 0.555 nan 8.270 nan 0.000 0.512 139 T N 0.720 115.307 114.554 0.055 0.000 2.977 139 T HA 0.477 4.827 4.350 -0.000 0.000 0.345 139 T C -0.990 173.705 174.700 -0.009 0.000 1.562 139 T CA -0.607 61.518 62.100 0.041 0.000 1.090 139 T CB 2.330 71.230 68.868 0.054 0.000 1.383 139 T HN -0.120 nan 8.240 nan 0.000 0.484 140 M N 2.889 122.451 119.600 -0.062 0.000 2.393 140 M HA 0.636 5.115 4.480 -0.000 0.000 0.299 140 M C -1.456 174.670 176.300 -0.290 0.000 1.103 140 M CA -0.693 54.438 55.300 -0.283 0.000 0.910 140 M CB 2.178 34.628 32.600 -0.250 0.000 1.659 140 M HN 0.317 nan 8.290 nan 0.000 0.445 141 L N 2.424 123.370 121.223 -0.461 0.000 2.362 141 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 141 L C -1.588 174.949 176.870 -0.555 0.000 1.002 141 L CA -0.774 53.907 54.840 -0.265 0.000 0.818 141 L CB 1.595 43.696 42.059 0.069 0.000 1.298 141 L HN 0.610 nan 8.230 nan 0.000 0.420 142 Y N 1.498 121.797 120.300 -0.003 0.000 2.646 142 Y HA 0.418 4.968 4.550 -0.000 0.000 0.334 142 Y C -0.769 175.121 175.900 -0.016 0.000 1.004 142 Y CA -0.592 57.513 58.100 0.009 0.000 1.301 142 Y CB 0.765 39.204 38.460 -0.036 0.000 1.093 142 Y HN 0.317 nan 8.280 nan 0.000 0.530 143 Y N 4.591 124.926 120.300 0.057 0.000 2.310 143 Y HA 0.391 4.941 4.550 -0.000 0.000 0.326 143 Y C -1.943 173.996 175.900 0.065 0.000 1.151 143 Y CA -2.433 55.696 58.100 0.048 0.000 1.195 143 Y CB 0.920 39.391 38.460 0.017 0.000 1.210 143 Y HN 0.344 nan 8.280 nan 0.000 0.483 144 P HA 0.108 nan 4.420 nan 0.000 0.276 144 P C 0.095 177.472 177.300 0.129 0.000 1.261 144 P CA -0.490 62.684 63.100 0.124 0.000 0.800 144 P CB 0.910 32.650 31.700 0.067 0.000 1.066 145 M N -0.473 119.183 119.600 0.093 0.000 2.562 145 M HA 0.020 4.499 4.480 -0.000 0.000 0.257 145 M C 1.203 177.543 176.300 0.068 0.000 1.099 145 M CA 1.319 56.675 55.300 0.095 0.000 1.099 145 M CB -0.637 32.017 32.600 0.090 0.000 1.427 145 M HN 0.194 nan 8.290 nan 0.000 0.489 146 E N 1.527 121.752 120.200 0.043 0.000 2.403 146 E HA 0.148 4.498 4.350 -0.000 0.000 0.188 146 E C -0.323 176.311 176.600 0.057 0.000 1.056 146 E CA 0.022 56.441 56.400 0.031 0.000 0.892 146 E CB 0.230 29.930 29.700 -0.001 0.000 1.049 146 E HN 0.611 nan 8.360 nan 0.000 0.465 147 L N 1.137 122.418 121.223 0.097 0.000 2.441 147 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 147 L C -0.124 176.821 176.870 0.124 0.000 0.973 147 L CA -0.565 54.349 54.840 0.123 0.000 0.842 147 L CB 1.726 43.890 42.059 0.175 0.000 1.239 147 L HN 0.107 nan 8.230 nan 0.000 0.406 148 G N 4.282 113.114 108.800 0.054 0.000 2.491 148 G HA2 0.229 4.188 3.960 -0.000 0.000 0.242 148 G HA3 0.229 4.188 3.960 -0.000 0.000 0.242 148 G C 0.110 174.903 174.900 -0.178 0.000 1.266 148 G CA -0.404 44.680 45.100 -0.027 0.000 0.844 148 G HN 0.700 nan 8.290 nan 0.000 0.571 149 R N -0.183 120.072 120.500 -0.408 0.000 2.801 149 R HA 0.156 4.496 4.340 -0.000 0.000 0.273 149 R C -0.386 175.650 176.300 -0.441 0.000 1.080 149 R CA -0.549 55.067 56.100 -0.808 0.000 1.197 149 R CB 0.485 30.355 30.300 -0.716 0.000 1.109 149 R HN 0.336 nan 8.270 nan 0.000 0.535 150 L N 2.254 123.246 121.223 -0.384 0.000 2.321 150 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 150 L C 0.660 177.379 176.870 -0.251 0.000 1.050 150 L CA 0.023 54.737 54.840 -0.210 0.000 0.893 150 L CB 1.417 43.431 42.059 -0.075 0.000 1.272 150 L HN 0.493 nan 8.230 nan 0.000 0.435 151 V N 2.670 122.376 119.914 -0.347 0.000 2.568 151 V HA -0.213 3.906 4.120 -0.000 0.000 0.253 151 V C 1.641 177.570 176.094 -0.276 0.000 1.072 151 V CA 1.710 63.747 62.300 -0.438 0.000 1.084 151 V CB -0.637 30.749 31.823 -0.729 0.000 0.676 151 V HN 0.736 nan 8.190 nan 0.000 0.469 152 D N -0.047 120.223 120.400 -0.216 0.000 2.218 152 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 152 D C 2.183 178.384 176.300 -0.164 0.000 0.976 152 D CA 1.373 55.254 54.000 -0.199 0.000 0.853 152 D CB 0.057 40.807 40.800 -0.083 0.000 0.939 152 D HN 0.551 nan 8.370 nan 0.000 0.481 153 E N 1.062 121.203 120.200 -0.098 0.000 2.152 153 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 153 E C 2.099 178.668 176.600 -0.053 0.000 0.983 153 E CA 0.527 56.904 56.400 -0.039 0.000 0.818 153 E CB -0.318 29.386 29.700 0.007 0.000 0.758 153 E HN 0.277 nan 8.360 nan 0.000 0.467 154 I N 0.189 120.717 120.570 -0.070 0.000 2.361 154 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 154 I C 2.151 178.223 176.117 -0.075 0.000 1.133 154 I CA 0.750 62.056 61.300 0.009 0.000 1.413 154 I CB -0.215 37.866 38.000 0.134 0.000 1.073 154 I HN 0.169 nan 8.210 nan 0.000 0.424 155 L N 0.148 121.174 121.223 -0.329 0.000 2.027 155 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 155 L C 2.792 179.365 176.870 -0.496 0.000 1.074 155 L CA 1.236 55.641 54.840 -0.724 0.000 0.745 155 L CB -0.572 40.617 42.059 -1.451 0.000 0.898 155 L HN 0.171 nan 8.230 nan 0.000 0.433 156 R N 0.608 120.967 120.500 -0.235 0.000 2.103 156 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 156 R C 2.287 178.642 176.300 0.090 0.000 1.142 156 R CA 1.777 57.950 56.100 0.122 0.000 0.960 156 R CB -0.337 30.067 30.300 0.172 0.000 0.858 156 R HN 0.319 nan 8.270 nan 0.000 0.439 157 I N -0.050 120.535 120.570 0.026 0.000 2.226 157 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 157 I C 2.458 178.575 176.117 0.001 0.000 1.100 157 I CA 1.204 62.528 61.300 0.039 0.000 1.374 157 I CB -0.216 37.815 38.000 0.052 0.000 1.057 157 I HN 0.169 nan 8.210 nan 0.000 0.413 158 V N 0.511 120.386 119.914 -0.065 0.000 2.591 158 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 158 V C 2.470 178.395 176.094 -0.282 0.000 1.053 158 V CA 1.898 64.067 62.300 -0.219 0.000 1.068 158 V CB -0.310 31.355 31.823 -0.264 0.000 0.689 158 V HN 0.368 nan 8.190 nan 0.000 0.462 159 K N 0.979 121.301 120.400 -0.129 0.000 2.057 159 K HA -0.037 4.282 4.320 -0.000 0.000 0.207 159 K C 2.129 178.706 176.600 -0.038 0.000 1.049 159 K CA 2.031 58.298 56.287 -0.034 0.000 0.931 159 K CB -0.741 31.882 32.500 0.204 0.000 0.714 159 K HN 0.560 nan 8.250 nan 0.000 0.440 160 A N 0.558 123.377 122.820 -0.001 0.000 1.902 160 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 160 A C 2.013 179.508 177.584 -0.148 0.000 1.181 160 A CA 1.246 53.206 52.037 -0.128 0.000 0.623 160 A CB -0.606 18.353 19.000 -0.068 0.000 0.818 160 A HN 0.310 nan 8.150 nan 0.000 0.443 161 L N -0.149 121.036 121.223 -0.065 0.000 2.083 161 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 161 L C 2.289 179.178 176.870 0.032 0.000 1.083 161 L CA 1.877 56.735 54.840 0.030 0.000 0.752 161 L CB -0.907 41.276 42.059 0.206 0.000 0.899 161 L HN 0.380 nan 8.230 nan 0.000 0.433 162 K N -1.007 119.332 120.400 -0.102 0.000 2.097 162 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 162 K C 2.123 178.696 176.600 -0.044 0.000 1.050 162 K CA 0.924 57.162 56.287 -0.082 0.000 0.938 162 K CB -0.123 32.215 32.500 -0.270 0.000 0.718 162 K HN 0.236 nan 8.250 nan 0.000 0.442 163 L N -0.182 120.988 121.223 -0.089 0.000 2.056 163 L HA -0.117 4.222 4.340 -0.000 0.000 0.207 163 L C 2.466 179.275 176.870 -0.101 0.000 1.078 163 L CA 1.383 56.165 54.840 -0.096 0.000 0.749 163 L CB -0.601 41.358 42.059 -0.167 0.000 0.901 163 L HN 0.345 nan 8.230 nan 0.000 0.433 164 G N -0.822 107.900 108.800 -0.130 0.000 2.422 164 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 164 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 164 G C 1.051 175.933 174.900 -0.029 0.000 1.140 164 G CA 0.684 45.723 45.100 -0.101 0.000 0.775 164 G HN 0.287 nan 8.290 nan 0.000 0.545 165 D N 1.073 121.480 120.400 0.013 0.000 2.087 165 D HA -0.140 4.500 4.640 -0.000 0.000 0.192 165 D C 3.016 179.338 176.300 0.038 0.000 0.993 165 D CA 1.852 55.882 54.000 0.051 0.000 0.828 165 D CB -0.505 40.368 40.800 0.120 0.000 0.968 165 D HN 0.431 nan 8.370 nan 0.000 0.448 166 S N -0.365 115.354 115.700 0.032 0.000 2.402 166 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 166 S C 1.670 176.283 174.600 0.023 0.000 1.021 166 S CA 0.559 58.777 58.200 0.031 0.000 0.974 166 S CB -0.140 63.075 63.200 0.027 0.000 0.800 166 S HN 0.067 nan 8.310 nan 0.000 0.484 167 L N 0.885 122.113 121.223 0.009 0.000 2.585 167 L HA 0.406 4.746 4.340 -0.000 0.000 0.226 167 L C 0.500 177.379 176.870 0.015 0.000 1.113 167 L CA 0.430 55.278 54.840 0.013 0.000 0.876 167 L CB -0.984 41.074 42.059 -0.001 0.000 1.072 167 L HN 0.305 nan 8.230 nan 0.000 0.468 168 K N 0.657 121.062 120.400 0.008 0.000 3.244 168 K HA -0.193 4.127 4.320 -0.000 0.000 0.270 168 K C -0.280 176.314 176.600 -0.010 0.000 1.016 168 K CA 0.358 56.650 56.287 0.007 0.000 0.754 168 K CB -1.175 31.339 32.500 0.024 0.000 1.326 168 K HN 0.205 nan 8.250 nan 0.000 0.465 169 R N -0.589 119.890 120.500 -0.035 0.000 2.808 169 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 169 R C -0.410 175.838 176.300 -0.086 0.000 0.995 169 R CA -0.504 55.561 56.100 -0.059 0.000 0.917 169 R CB 1.897 32.157 30.300 -0.067 0.000 1.217 169 R HN 0.212 nan 8.270 nan 0.000 0.471 170 A N 1.008 123.772 122.820 -0.093 0.000 2.269 170 A HA 0.663 4.982 4.320 -0.000 0.000 0.319 170 A C -0.487 176.997 177.584 -0.167 0.000 1.110 170 A CA -0.551 51.418 52.037 -0.114 0.000 0.847 170 A CB 1.075 20.022 19.000 -0.090 0.000 1.161 170 A HN 0.310 nan 8.150 nan 0.000 0.497 171 V N 2.847 122.652 119.914 -0.182 0.000 2.448 171 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 171 V C -1.993 174.037 176.094 -0.108 0.000 1.025 171 V CA -1.158 60.986 62.300 -0.259 0.000 0.859 171 V CB 1.264 32.880 31.823 -0.346 0.000 0.988 171 V HN 0.926 nan 8.190 nan 0.000 0.431 172 P HA 0.317 nan 4.420 nan 0.000 0.275 172 P C -0.282 177.066 177.300 0.079 0.000 1.266 172 P CA -0.372 62.739 63.100 0.018 0.000 0.793 172 P CB 0.669 32.396 31.700 0.045 0.000 1.074 173 A N 1.168 124.018 122.820 0.050 0.000 2.584 173 A HA -0.000 4.320 4.320 -0.000 0.000 0.239 173 A C 0.760 178.398 177.584 0.089 0.000 1.043 173 A CA 0.804 52.876 52.037 0.060 0.000 0.756 173 A CB -1.114 17.906 19.000 0.035 0.000 0.963 173 A HN 0.730 nan 8.150 nan 0.000 0.511 174 D N -0.579 119.878 120.400 0.095 0.000 3.079 174 D HA -0.189 4.451 4.640 -0.000 0.000 0.214 174 D C -0.106 176.253 176.300 0.098 0.000 1.145 174 D CA 1.541 55.586 54.000 0.074 0.000 0.958 174 D CB -1.934 38.882 40.800 0.025 0.000 1.117 174 D HN 0.859 nan 8.370 nan 0.000 0.416 175 W N 3.196 124.483 121.300 -0.021 0.000 2.314 175 W HA 0.134 4.794 4.660 -0.000 0.000 0.339 175 W C -1.484 175.025 176.519 -0.016 0.000 1.293 175 W CA -0.443 56.887 57.345 -0.024 0.000 1.288 175 W CB 0.537 29.984 29.460 -0.022 0.000 1.186 175 W HN -0.101 nan 8.180 nan 0.000 0.566 176 P HA 0.041 nan 4.420 nan 0.000 0.258 176 P C -0.504 176.456 177.300 -0.567 0.000 1.416 176 P CA 0.462 62.711 63.100 -1.417 0.000 0.927 176 P CB 0.233 30.939 31.700 -1.658 0.000 1.444 177 N N 0.820 119.333 118.700 -0.311 0.000 2.546 177 N HA 0.047 4.787 4.740 -0.000 0.000 0.286 177 N C 0.084 175.538 175.510 -0.094 0.000 1.259 177 N CA -0.111 52.833 53.050 -0.176 0.000 0.939 177 N CB -0.167 38.239 38.487 -0.135 0.000 1.243 177 N HN 0.246 nan 8.380 nan 0.000 0.511 178 N N 1.000 119.659 118.700 -0.068 0.000 2.518 178 N HA -0.009 4.730 4.740 -0.000 0.000 0.266 178 N C 0.618 176.097 175.510 -0.051 0.000 1.196 178 N CA 0.220 53.257 53.050 -0.023 0.000 0.947 178 N CB 1.343 39.841 38.487 0.019 0.000 1.098 178 N HN 0.110 nan 8.380 nan 0.000 0.450 179 E N 2.451 122.627 120.200 -0.040 0.000 2.152 179 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 179 E C 1.482 178.042 176.600 -0.067 0.000 0.983 179 E CA 1.054 57.427 56.400 -0.045 0.000 0.818 179 E CB 0.192 29.875 29.700 -0.028 0.000 0.758 179 E HN 0.663 nan 8.360 nan 0.000 0.467 180 I N 0.304 120.824 120.570 -0.084 0.000 2.296 180 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 180 I C 2.024 177.988 176.117 -0.255 0.000 1.087 180 I CA 0.946 62.156 61.300 -0.151 0.000 1.393 180 I CB 0.014 37.931 38.000 -0.139 0.000 1.093 180 I HN 0.125 nan 8.210 nan 0.000 0.421 181 I N -2.251 118.134 120.570 -0.307 0.000 4.102 181 I HA 0.551 4.721 4.170 -0.000 0.000 0.325 181 I C 1.072 177.065 176.117 -0.207 0.000 1.471 181 I CA -0.002 61.013 61.300 -0.475 0.000 1.133 181 I CB 0.217 37.563 38.000 -1.089 0.000 1.184 181 I HN 0.278 nan 8.210 nan 0.000 0.451 182 G N 3.684 112.418 108.800 -0.111 0.000 2.620 182 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.315 182 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.315 182 G C 0.745 175.604 174.900 -0.069 0.000 1.179 182 G CA 0.825 45.878 45.100 -0.078 0.000 0.971 182 G HN 0.752 nan 8.290 nan 0.000 0.544 183 E N 2.528 122.712 120.200 -0.027 0.000 2.465 183 E HA 0.370 4.719 4.350 -0.000 0.000 0.195 183 E C 1.090 177.930 176.600 0.399 0.000 1.028 183 E CA 0.631 57.059 56.400 0.047 0.000 0.899 183 E CB -0.190 29.464 29.700 -0.077 0.000 1.032 183 E HN 1.045 nan 8.360 nan 0.000 0.468 184 G N 1.488 110.430 108.800 0.236 0.000 2.491 184 G HA2 0.333 4.293 3.960 -0.000 0.000 0.238 184 G HA3 0.333 4.293 3.960 -0.000 0.000 0.238 184 G C -0.333 174.702 174.900 0.226 0.000 1.277 184 G CA -0.228 45.021 45.100 0.248 0.000 0.851 184 G HN 0.204 nan 8.290 nan 0.000 0.573 185 L N 0.942 122.296 121.223 0.218 0.000 2.354 185 L HA 0.485 4.824 4.340 -0.000 0.000 0.269 185 L C -0.094 176.846 176.870 0.117 0.000 1.005 185 L CA -0.912 53.962 54.840 0.057 0.000 0.819 185 L CB 2.237 44.273 42.059 -0.038 0.000 1.311 185 L HN 0.343 nan 8.230 nan 0.000 0.423 186 I N 1.946 122.527 120.570 0.018 0.000 2.365 186 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 186 I C -0.157 175.932 176.117 -0.046 0.000 1.004 186 I CA -0.695 60.619 61.300 0.023 0.000 1.311 186 I CB 1.812 39.765 38.000 -0.078 0.000 1.401 186 I HN 0.187 nan 8.210 nan 0.000 0.491 187 V N 8.035 127.886 119.914 -0.104 0.000 2.488 187 V HA 0.181 4.301 4.120 -0.000 0.000 0.277 187 V C -2.047 173.988 176.094 -0.098 0.000 1.046 187 V CA -1.605 60.581 62.300 -0.189 0.000 0.986 187 V CB 0.539 32.060 31.823 -0.502 0.000 0.989 187 V HN 0.600 nan 8.190 nan 0.000 0.475 188 P HA 0.128 nan 4.420 nan 0.000 0.264 188 P C -2.355 174.965 177.300 0.033 0.000 1.193 188 P CA -0.724 62.369 63.100 -0.012 0.000 0.763 188 P CB -0.263 31.437 31.700 -0.000 0.000 0.810 189 P HA 0.142 nan 4.420 nan 0.000 0.268 189 P C -2.532 174.903 177.300 0.225 0.000 1.208 189 P CA -1.170 62.031 63.100 0.168 0.000 0.777 189 P CB -0.758 31.054 31.700 0.187 0.000 0.875 190 P HA 0.111 nan 4.420 nan 0.000 0.271 190 P C 0.681 178.144 177.300 0.271 0.000 1.218 190 P CA 0.077 63.338 63.100 0.268 0.000 0.780 190 P CB 0.074 31.945 31.700 0.285 0.000 0.901 191 T N -3.208 111.435 114.554 0.147 0.000 3.134 191 T HA 0.214 4.564 4.350 -0.000 0.000 0.260 191 T C 0.390 175.112 174.700 0.036 0.000 1.027 191 T CA -0.134 62.033 62.100 0.113 0.000 0.913 191 T CB -0.735 68.183 68.868 0.083 0.000 1.046 191 T HN 0.529 nan 8.240 nan 0.000 0.553 192 T N -1.874 112.677 114.554 -0.005 0.000 2.906 192 T HA 0.528 4.878 4.350 -0.000 0.000 0.295 192 T C 0.572 175.184 174.700 -0.147 0.000 1.075 192 T CA -0.780 61.286 62.100 -0.056 0.000 1.005 192 T CB 2.420 71.272 68.868 -0.027 0.000 1.136 192 T HN -0.030 nan 8.240 nan 0.000 0.498 193 E N 0.491 120.589 120.200 -0.171 0.000 2.085 193 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 193 E C 1.187 177.691 176.600 -0.160 0.000 0.994 193 E CA 1.598 57.861 56.400 -0.229 0.000 0.801 193 E CB -0.038 29.562 29.700 -0.165 0.000 0.743 193 E HN 0.663 nan 8.360 nan 0.000 0.453 194 D N 0.080 120.426 120.400 -0.090 0.000 2.084 194 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 194 D C 1.873 178.155 176.300 -0.031 0.000 0.990 194 D CA 0.985 54.954 54.000 -0.051 0.000 0.826 194 D CB -0.232 40.551 40.800 -0.028 0.000 0.971 194 D HN 0.123 nan 8.370 nan 0.000 0.453 195 Q N 0.079 119.868 119.800 -0.018 0.000 2.061 195 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 195 Q C 2.033 178.061 176.000 0.046 0.000 0.984 195 Q CA 1.675 57.493 55.803 0.025 0.000 0.846 195 Q CB -0.131 28.633 28.738 0.044 0.000 0.902 195 Q HN 0.222 nan 8.270 nan 0.000 0.421 196 A N 1.343 124.159 122.820 -0.007 0.000 1.940 196 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 196 A C 2.127 179.730 177.584 0.032 0.000 1.176 196 A CA 1.631 53.681 52.037 0.020 0.000 0.631 196 A CB -0.712 18.076 19.000 -0.353 0.000 0.814 196 A HN 0.414 nan 8.150 nan 0.000 0.446 197 R N -0.429 120.050 120.500 -0.034 0.000 2.066 197 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 197 R C 2.358 178.674 176.300 0.027 0.000 1.131 197 R CA 1.448 57.543 56.100 -0.009 0.000 0.955 197 R CB -0.466 29.814 30.300 -0.033 0.000 0.851 197 R HN 0.423 nan 8.270 nan 0.000 0.432 198 A N 1.152 123.989 122.820 0.028 0.000 1.883 198 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 198 A C 2.232 179.852 177.584 0.060 0.000 1.186 198 A CA 1.663 53.721 52.037 0.035 0.000 0.624 198 A CB -0.544 18.477 19.000 0.034 0.000 0.822 198 A HN 0.373 nan 8.150 nan 0.000 0.444 199 R N -1.445 119.116 120.500 0.101 0.000 2.081 199 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 199 R C 2.123 178.509 176.300 0.144 0.000 1.131 199 R CA 1.782 57.976 56.100 0.155 0.000 0.960 199 R CB -0.285 30.149 30.300 0.224 0.000 0.856 199 R HN 0.391 nan 8.270 nan 0.000 0.436 200 M N 0.213 119.894 119.600 0.135 0.000 2.175 200 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 200 M C 1.904 178.237 176.300 0.056 0.000 1.063 200 M CA 1.582 56.948 55.300 0.110 0.000 1.119 200 M CB -0.715 31.959 32.600 0.124 0.000 1.377 200 M HN 0.185 nan 8.290 nan 0.000 0.415 201 E N 0.268 120.493 120.200 0.042 0.000 2.085 201 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 201 E C 1.989 178.587 176.600 -0.004 0.000 0.994 201 E CA 2.056 58.465 56.400 0.016 0.000 0.801 201 E CB 0.050 29.757 29.700 0.012 0.000 0.743 201 E HN 0.585 nan 8.360 nan 0.000 0.453 202 S N -0.948 114.748 115.700 -0.006 0.000 2.400 202 S HA -0.098 4.371 4.470 -0.000 0.000 0.232 202 S C 1.862 176.414 174.600 -0.080 0.000 1.025 202 S CA 0.928 59.102 58.200 -0.044 0.000 0.993 202 S CB -0.436 62.728 63.200 -0.059 0.000 0.808 202 S HN 0.481 nan 8.310 nan 0.000 0.478 203 G N 1.465 110.218 108.800 -0.077 0.000 2.148 203 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.254 203 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.254 203 G C 0.684 175.478 174.900 -0.177 0.000 0.981 203 G CA 0.631 45.672 45.100 -0.099 0.000 0.670 203 G HN 0.841 nan 8.290 nan 0.000 0.528 204 Q N -1.417 118.208 119.800 -0.293 0.000 2.389 204 Q HA 0.336 4.676 4.340 -0.000 0.000 0.204 204 Q C 0.766 176.386 176.000 -0.634 0.000 0.944 204 Q CA 0.532 56.031 55.803 -0.507 0.000 0.908 204 Q CB 0.112 28.473 28.738 -0.630 0.000 1.002 204 Q HN 0.621 nan 8.270 nan 0.000 0.493 205 Y N 0.389 120.624 120.300 -0.108 0.000 2.549 205 Y HA 0.486 5.036 4.550 -0.000 0.000 0.339 205 Y C 0.197 175.907 175.900 -0.318 0.000 1.053 205 Y CA -1.675 56.316 58.100 -0.182 0.000 1.105 205 Y CB 1.364 39.758 38.460 -0.110 0.000 1.258 205 Y HN -0.191 nan 8.280 nan 0.000 0.478 206 R N 0.793 121.046 120.500 -0.412 0.000 2.641 206 R HA 0.477 4.817 4.340 -0.000 0.000 0.269 206 R C -0.715 175.159 176.300 -0.710 0.000 1.074 206 R CA -0.131 55.482 56.100 -0.811 0.000 1.133 206 R CB 1.058 30.426 30.300 -1.554 0.000 1.029 206 R HN 0.549 nan 8.270 nan 0.000 0.488 207 S N 0.980 116.377 115.700 -0.505 0.000 2.533 207 S HA 0.328 4.798 4.470 -0.000 0.000 0.271 207 S C -0.062 174.460 174.600 -0.131 0.000 1.143 207 S CA -0.663 57.425 58.200 -0.186 0.000 0.891 207 S CB 1.151 64.293 63.200 -0.097 0.000 1.105 207 S HN 0.398 nan 8.310 nan 0.000 0.468 208 L N 1.626 122.739 121.223 -0.182 0.000 2.577 208 L HA 0.512 4.851 4.340 -0.000 0.000 0.225 208 L C 0.378 177.063 176.870 -0.308 0.000 1.053 208 L CA 0.725 55.392 54.840 -0.289 0.000 0.866 208 L CB -0.433 41.294 42.059 -0.553 0.000 1.132 208 L HN 0.582 nan 8.230 nan 0.000 0.486 209 D N -1.684 118.449 120.400 -0.445 0.000 2.596 209 D HA 0.105 4.745 4.640 -0.000 0.000 0.262 209 D C 0.725 176.772 176.300 -0.422 0.000 1.210 209 D CA -0.510 53.208 54.000 -0.469 0.000 0.873 209 D CB 1.253 41.594 40.800 -0.765 0.000 1.408 209 D HN 0.047 nan 8.370 nan 0.000 0.441 210 W N 1.453 122.705 121.300 -0.079 0.000 2.321 210 W HA -0.129 4.530 4.660 -0.000 0.000 0.285 210 W C 0.999 177.576 176.519 0.096 0.000 1.213 210 W CA 0.760 58.132 57.345 0.044 0.000 1.205 210 W CB -0.906 28.629 29.460 0.125 0.000 1.134 210 W HN 0.526 nan 8.180 nan 0.000 0.549 211 W N -1.960 118.958 121.300 -0.637 0.000 3.220 211 W HA 0.354 5.014 4.660 -0.000 0.000 0.328 211 W C -0.216 176.191 176.519 -0.187 0.000 1.205 211 W CA -0.998 56.020 57.345 -0.545 0.000 1.773 211 W CB -1.550 27.260 29.460 -1.084 0.000 1.086 211 W HN -0.150 nan 8.180 nan 0.000 0.622 212 F N 2.419 121.944 119.950 -0.708 0.000 2.449 212 F HA 0.464 4.991 4.527 -0.000 0.000 0.344 212 F C -0.780 174.922 175.800 -0.163 0.000 1.180 212 F CA -0.319 57.379 58.000 -0.503 0.000 1.209 212 F CB 0.243 38.668 39.000 -0.959 0.000 1.440 212 F HN -0.323 nan 8.300 nan 0.000 0.526 213 C N 2.793 122.254 119.300 0.268 0.000 2.561 213 C HA 0.710 5.169 4.460 -0.000 0.000 0.319 213 C C -1.042 174.083 174.990 0.224 0.000 1.198 213 C CA -0.637 58.483 59.018 0.170 0.000 1.665 213 C CB 0.797 28.528 27.740 -0.015 0.000 2.258 213 C HN 0.929 nan 8.230 nan 0.000 0.493 214 W N 3.231 124.530 121.300 -0.002 0.000 3.146 214 W HA 0.678 5.338 4.660 -0.000 0.000 0.319 214 W C -1.768 174.824 176.519 0.123 0.000 1.258 214 W CA -0.608 56.753 57.345 0.027 0.000 1.189 214 W CB 0.607 30.130 29.460 0.105 0.000 1.412 214 W HN 0.676 nan 8.180 nan 0.000 0.567 215 D N 0.275 120.888 120.400 0.355 0.000 2.652 215 D HA 0.539 5.179 4.640 -0.000 0.000 0.285 215 D C -0.829 175.698 176.300 0.379 0.000 1.173 215 D CA -0.589 53.563 54.000 0.253 0.000 0.981 215 D CB 1.321 42.265 40.800 0.239 0.000 1.440 215 D HN 0.467 nan 8.370 nan 0.000 0.485 216 T N -2.205 112.505 114.554 0.259 0.000 3.332 216 T HA 0.472 4.822 4.350 -0.000 0.000 0.385 216 T C -1.909 172.889 174.700 0.163 0.000 1.695 216 T CA -1.008 61.233 62.100 0.235 0.000 1.397 216 T CB 0.762 69.756 68.868 0.210 0.000 1.100 216 T HN 0.277 nan 8.240 nan 0.000 0.669 217 P HA 0.345 nan 4.420 nan 0.000 0.245 217 P C 0.598 177.960 177.300 0.102 0.000 1.199 217 P CA -0.149 63.018 63.100 0.112 0.000 0.807 217 P CB 0.081 31.843 31.700 0.103 0.000 1.002 218 A N 1.325 124.224 122.820 0.133 0.000 2.462 218 A HA 0.384 4.703 4.320 -0.000 0.000 0.243 218 A C 0.838 178.491 177.584 0.115 0.000 1.076 218 A CA -0.056 52.065 52.037 0.140 0.000 0.773 218 A CB -0.226 18.927 19.000 0.254 0.000 1.010 218 A HN 0.343 nan 8.150 nan 0.000 0.493 219 S N 2.266 118.017 115.700 0.085 0.000 2.579 219 S HA 0.129 4.599 4.470 -0.000 0.000 0.275 219 S C 1.234 175.866 174.600 0.053 0.000 1.345 219 S CA -0.062 58.173 58.200 0.057 0.000 1.031 219 S CB 0.679 63.902 63.200 0.038 0.000 0.892 219 S HN 0.791 nan 8.310 nan 0.000 0.529 220 R N 0.706 121.224 120.500 0.030 0.000 2.139 220 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 220 R C 0.954 177.245 176.300 -0.015 0.000 1.145 220 R CA 2.034 58.137 56.100 0.005 0.000 0.976 220 R CB -0.607 29.690 30.300 -0.004 0.000 0.866 220 R HN 0.768 nan 8.270 nan 0.000 0.449 221 D N 0.541 120.935 120.400 -0.010 0.000 2.084 221 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 221 D C 1.526 177.807 176.300 -0.032 0.000 0.990 221 D CA 1.245 55.230 54.000 -0.026 0.000 0.826 221 D CB -0.467 40.324 40.800 -0.015 0.000 0.971 221 D HN 0.238 nan 8.370 nan 0.000 0.453 222 D N 0.252 120.658 120.400 0.011 0.000 2.123 222 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 222 D C 2.290 178.626 176.300 0.061 0.000 0.992 222 D CA 0.561 54.592 54.000 0.051 0.000 0.833 222 D CB -0.046 40.819 40.800 0.107 0.000 0.954 222 D HN 0.062 nan 8.370 nan 0.000 0.455 223 V N 1.631 121.566 119.914 0.034 0.000 2.237 223 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 223 V C 2.352 178.312 176.094 -0.223 0.000 1.046 223 V CA 1.775 64.007 62.300 -0.114 0.000 1.007 223 V CB -0.494 31.270 31.823 -0.099 0.000 0.638 223 V HN 0.197 nan 8.190 nan 0.000 0.445 224 E N -0.186 119.916 120.200 -0.163 0.000 2.110 224 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 224 E C 2.200 178.652 176.600 -0.247 0.000 0.988 224 E CA 1.355 57.644 56.400 -0.185 0.000 0.804 224 E CB -0.156 29.466 29.700 -0.130 0.000 0.745 224 E HN 0.751 nan 8.360 nan 0.000 0.458 225 E N 1.171 121.223 120.200 -0.247 0.000 2.070 225 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 225 E C 2.015 178.168 176.600 -0.744 0.000 1.004 225 E CA 1.443 57.604 56.400 -0.399 0.000 0.805 225 E CB -0.110 29.439 29.700 -0.252 0.000 0.744 225 E HN 0.225 nan 8.360 nan 0.000 0.451 226 A N 0.872 123.419 122.820 -0.454 0.000 1.930 226 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 226 A C 2.252 179.630 177.584 -0.344 0.000 1.175 226 A CA 1.487 53.324 52.037 -0.333 0.000 0.627 226 A CB -0.521 18.450 19.000 -0.048 0.000 0.815 226 A HN 0.240 nan 8.150 nan 0.000 0.443 227 R N -0.023 120.262 120.500 -0.359 0.000 2.148 227 R HA -0.141 4.199 4.340 -0.000 0.000 0.227 227 R C 2.279 178.440 176.300 -0.231 0.000 1.103 227 R CA 1.375 57.313 56.100 -0.271 0.000 0.983 227 R CB -0.134 30.012 30.300 -0.257 0.000 0.874 227 R HN 0.671 nan 8.270 nan 0.000 0.451 228 R N -1.210 119.098 120.500 -0.320 0.000 2.148 228 R HA -0.133 4.206 4.340 -0.000 0.000 0.227 228 R C 1.758 177.979 176.300 -0.131 0.000 1.103 228 R CA 1.561 57.518 56.100 -0.238 0.000 0.983 228 R CB -0.827 29.323 30.300 -0.250 0.000 0.874 228 R HN 0.347 nan 8.270 nan 0.000 0.451 229 Y N 1.468 121.711 120.300 -0.095 0.000 2.145 229 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 229 Y C 2.249 178.099 175.900 -0.084 0.000 1.145 229 Y CA 0.721 58.761 58.100 -0.100 0.000 1.148 229 Y CB -0.219 38.176 38.460 -0.108 0.000 0.981 229 Y HN -0.060 nan 8.280 nan 0.000 0.507 230 L N -0.235 121.036 121.223 0.079 0.000 2.109 230 L HA -0.165 4.174 4.340 -0.000 0.000 0.207 230 L C 2.614 179.478 176.870 -0.009 0.000 1.086 230 L CA 1.080 55.932 54.840 0.020 0.000 0.760 230 L CB -0.493 41.560 42.059 -0.010 0.000 0.910 230 L HN 0.158 nan 8.230 nan 0.000 0.437 231 R N 0.766 121.247 120.500 -0.031 0.000 2.073 231 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 231 R C 2.524 178.812 176.300 -0.020 0.000 1.134 231 R CA 1.692 57.770 56.100 -0.037 0.000 0.952 231 R CB -0.187 30.079 30.300 -0.056 0.000 0.850 231 R HN 0.207 nan 8.270 nan 0.000 0.433 232 R N 0.085 120.580 120.500 -0.008 0.000 2.081 232 R HA -0.116 4.223 4.340 -0.000 0.000 0.235 232 R C 2.086 178.384 176.300 -0.003 0.000 1.131 232 R CA 1.628 57.727 56.100 -0.000 0.000 0.960 232 R CB -0.373 29.937 30.300 0.016 0.000 0.856 232 R HN 0.327 nan 8.270 nan 0.000 0.436 233 A N 0.652 123.470 122.820 -0.003 0.000 1.933 233 A HA -0.084 4.235 4.320 -0.000 0.000 0.218 233 A C 2.313 179.891 177.584 -0.010 0.000 1.175 233 A CA 1.635 53.664 52.037 -0.013 0.000 0.628 233 A CB -0.666 18.325 19.000 -0.015 0.000 0.814 233 A HN 0.561 nan 8.150 nan 0.000 0.444 234 A N -0.268 122.547 122.820 -0.009 0.000 2.066 234 A HA 0.031 4.350 4.320 -0.000 0.000 0.218 234 A C 0.822 178.401 177.584 -0.008 0.000 1.157 234 A CA 0.357 52.388 52.037 -0.009 0.000 0.670 234 A CB -0.184 18.808 19.000 -0.014 0.000 0.804 234 A HN 0.513 nan 8.150 nan 0.000 0.453 235 E N 1.015 121.211 120.200 -0.008 0.000 2.316 235 E HA 0.114 4.464 4.350 -0.000 0.000 0.275 235 E C -0.329 176.272 176.600 0.000 0.000 1.029 235 E CA -0.339 56.058 56.400 -0.005 0.000 0.871 235 E CB 0.760 30.457 29.700 -0.006 0.000 1.022 235 E HN 0.376 nan 8.360 nan 0.000 0.418 236 K N 4.905 125.306 120.400 0.003 0.000 2.436 236 K HA 0.064 4.383 4.320 -0.000 0.000 0.282 236 K C -1.877 174.730 176.600 0.011 0.000 1.044 236 K CA -1.075 55.217 56.287 0.009 0.000 1.028 236 K CB 0.223 32.729 32.500 0.010 0.000 0.919 236 K HN 0.219 nan 8.250 nan 0.000 0.474 237 P HA 0.053 nan 4.420 nan 0.000 0.271 237 P C -1.135 176.175 177.300 0.017 0.000 1.218 237 P CA -0.412 62.699 63.100 0.018 0.000 0.780 237 P CB 1.119 32.835 31.700 0.026 0.000 0.901 238 A N 2.920 125.747 122.820 0.012 0.000 2.354 238 A HA 0.338 4.658 4.320 -0.000 0.000 0.269 238 A C 0.066 177.656 177.584 0.009 0.000 1.109 238 A CA -0.439 51.603 52.037 0.009 0.000 0.800 238 A CB -0.036 18.966 19.000 0.003 0.000 1.045 238 A HN 0.592 nan 8.150 nan 0.000 0.489 239 K N 1.057 121.459 120.400 0.004 0.000 6.402 239 K HA -0.116 4.204 4.320 -0.000 0.000 0.650 239 K C -0.886 175.720 176.600 0.010 0.000 1.670 239 K CA 0.329 56.612 56.287 -0.006 0.000 1.619 239 K CB -1.183 31.310 32.500 -0.012 0.000 1.825 239 K HN 0.684 nan 8.250 nan 0.000 0.338 240 L N 3.964 125.198 121.223 0.018 0.000 2.426 240 L HA 0.071 4.410 4.340 -0.000 0.000 0.271 240 L C 2.237 179.118 176.870 0.018 0.000 1.169 240 L CA -0.420 54.460 54.840 0.066 0.000 0.836 240 L CB 0.324 42.492 42.059 0.182 0.000 1.112 240 L HN 0.489 nan 8.230 nan 0.000 0.465 241 L N 2.262 123.525 121.223 0.066 0.000 2.131 241 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 241 L C 2.297 179.205 176.870 0.064 0.000 1.092 241 L CA 1.245 56.117 54.840 0.052 0.000 0.759 241 L CB -0.647 41.457 42.059 0.076 0.000 0.903 241 L HN 0.739 nan 8.230 nan 0.000 0.435 242 Y N 1.309 121.635 120.300 0.043 0.000 2.274 242 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 242 Y C 2.328 178.248 175.900 0.034 0.000 1.145 242 Y CA 1.463 59.592 58.100 0.048 0.000 1.203 242 Y CB -0.606 37.889 38.460 0.058 0.000 0.984 242 Y HN 0.336 nan 8.280 nan 0.000 0.533 243 E N 0.619 120.295 120.200 -0.874 0.000 2.021 243 E HA -0.168 4.182 4.350 -0.000 0.000 0.189 243 E C 1.837 178.271 176.600 -0.276 0.000 0.980 243 E CA 1.048 57.039 56.400 -0.681 0.000 0.803 243 E CB -0.712 28.623 29.700 -0.608 0.000 0.766 243 E HN 0.617 nan 8.360 nan 0.000 0.449 244 E N 1.568 121.660 120.200 -0.178 0.000 2.200 244 E HA -0.237 4.113 4.350 -0.000 0.000 0.211 244 E C 1.226 177.780 176.600 -0.076 0.000 1.048 244 E CA 1.195 57.539 56.400 -0.094 0.000 0.851 244 E CB -0.347 29.321 29.700 -0.054 0.000 0.747 244 E HN 0.345 nan 8.360 nan 0.000 0.462 245 A N 0.000 122.779 122.820 -0.068 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 245 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486