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 2iu8_1_C DATA FIRST_RESID 3 DATA SEQUENCE QSTYSLEQLA DFLKVEFQGN GATLLSGVEE IEEAKTAHIT FLDNEKYAKH DATA SEQUENCE LKSSEAGAII ISRTQFQKYR DLNKNFLITS ESPSLVFQKC LELFITPVDS DATA SEQUENCE GFPGIHPTAV IHPTAIIEDH VCIEPYAVVC QHAHVGSACH IGSGSVIGAY DATA SEQUENCE STVGEHSYIH PRVVIRERVS IGKRVIIQPG AVIGSCGFGY VTSAFGQHKH DATA SEQUENCE LKHLGKVIIE DDVEIGANTT IDRGRFKHSV VREGSKIDNL VQIAHQVEVG DATA SEQUENCE QHSMIVAQAG IAGSTKIGNH VIIGGQAGIT GHICIADHVI MMAQTGVTKS DATA SEQUENCE ITSPGIYGGA PARPYQEIHR QVAKVRNLPR LEERIAALEK LVQKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.033 176.000 0.055 0.000 1.003 3 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 3 Q CB 0.000 28.786 28.738 0.081 0.000 1.108 4 S N 0.484 116.245 115.700 0.102 0.000 2.709 4 S HA 0.933 5.403 4.470 0.000 0.000 0.302 4 S C -1.094 173.547 174.600 0.069 0.000 1.127 4 S CA 0.201 58.395 58.200 -0.010 0.000 0.905 4 S CB 1.921 65.033 63.200 -0.147 0.000 1.151 4 S HN 0.810 nan 8.310 nan 0.000 0.510 5 T N 0.564 115.016 114.554 -0.169 0.000 2.900 5 T HA 0.745 5.095 4.350 0.000 0.000 0.295 5 T C -1.760 172.730 174.700 -0.349 0.000 1.044 5 T CA -0.472 61.592 62.100 -0.060 0.000 0.995 5 T CB 0.998 69.846 68.868 -0.035 0.000 1.072 5 T HN 0.481 nan 8.240 nan 0.000 0.473 6 Y N 0.481 120.804 120.300 0.039 0.000 2.492 6 Y HA 0.613 5.163 4.550 0.000 0.000 0.346 6 Y C 0.602 176.494 175.900 -0.014 0.000 0.997 6 Y CA -1.005 57.088 58.100 -0.013 0.000 1.025 6 Y CB 2.389 40.832 38.460 -0.029 0.000 1.263 6 Y HN 0.981 nan 8.280 nan 0.000 0.454 7 S N 1.364 117.117 115.700 0.089 0.000 2.672 7 S HA 0.311 4.781 4.470 0.000 0.000 0.276 7 S C 0.679 175.254 174.600 -0.040 0.000 1.207 7 S CA -0.744 57.459 58.200 0.006 0.000 1.002 7 S CB 1.397 64.573 63.200 -0.039 0.000 0.998 7 S HN 0.716 nan 8.310 nan 0.000 0.542 8 L N 1.096 122.238 121.223 -0.134 0.000 2.012 8 L HA -0.076 4.264 4.340 0.000 0.000 0.210 8 L C 2.636 179.220 176.870 -0.477 0.000 1.073 8 L CA 2.329 57.013 54.840 -0.260 0.000 0.748 8 L CB -0.979 40.897 42.059 -0.306 0.000 0.891 8 L HN 1.028 nan 8.230 nan 0.000 0.431 9 E N -1.271 118.562 120.200 -0.612 0.000 2.077 9 E HA -0.295 4.055 4.350 0.000 0.000 0.193 9 E C 2.231 178.749 176.600 -0.137 0.000 0.989 9 E CA 1.288 57.385 56.400 -0.504 0.000 0.800 9 E CB -0.207 29.318 29.700 -0.293 0.000 0.746 9 E HN 0.626 nan 8.360 nan 0.000 0.452 10 Q N -0.315 119.445 119.800 -0.067 0.000 2.291 10 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 10 Q C 1.934 177.996 176.000 0.104 0.000 0.976 10 Q CA 0.787 56.616 55.803 0.042 0.000 0.875 10 Q CB 0.134 28.909 28.738 0.061 0.000 0.927 10 Q HN 0.301 nan 8.270 nan 0.000 0.450 11 L N -0.478 120.778 121.223 0.055 0.000 2.130 11 L HA 0.101 4.441 4.340 0.000 0.000 0.200 11 L C 2.182 179.110 176.870 0.097 0.000 1.075 11 L CA 1.586 56.471 54.840 0.076 0.000 0.768 11 L CB -0.711 41.366 42.059 0.030 0.000 0.933 11 L HN 0.139 nan 8.230 nan 0.000 0.451 12 A N -0.524 122.321 122.820 0.042 0.000 1.958 12 A HA -0.302 4.018 4.320 0.000 0.000 0.221 12 A C 1.905 179.553 177.584 0.107 0.000 1.178 12 A CA 2.395 54.494 52.037 0.102 0.000 0.642 12 A CB -0.955 18.175 19.000 0.217 0.000 0.816 12 A HN 0.529 nan 8.150 nan 0.000 0.453 13 D N -1.758 118.710 120.400 0.113 0.000 2.183 13 D HA -0.050 4.590 4.640 0.000 0.000 0.203 13 D C 1.548 177.918 176.300 0.116 0.000 0.969 13 D CA 1.153 55.219 54.000 0.110 0.000 0.842 13 D CB -0.274 40.593 40.800 0.111 0.000 0.957 13 D HN 0.588 nan 8.370 nan 0.000 0.484 14 F N 0.370 120.316 119.950 -0.007 0.000 2.128 14 F HA -0.076 4.451 4.527 0.000 0.000 0.295 14 F C 1.587 177.361 175.800 -0.042 0.000 1.100 14 F CA 0.707 58.689 58.000 -0.030 0.000 1.260 14 F CB 0.109 39.072 39.000 -0.062 0.000 1.009 14 F HN -0.142 nan 8.300 nan 0.000 0.476 15 L N 1.253 122.341 121.223 -0.225 0.000 2.465 15 L HA -0.020 4.320 4.340 0.000 0.000 0.224 15 L C 0.559 177.313 176.870 -0.194 0.000 1.145 15 L CA 0.899 55.559 54.840 -0.299 0.000 0.834 15 L CB -1.477 40.522 42.059 -0.101 0.000 0.944 15 L HN 0.138 nan 8.230 nan 0.000 0.451 16 K N -0.907 119.425 120.400 -0.113 0.000 3.653 16 K HA -0.149 4.171 4.320 0.000 0.000 0.275 16 K C -0.779 175.802 176.600 -0.031 0.000 0.962 16 K CA 0.056 56.310 56.287 -0.056 0.000 0.773 16 K CB -1.510 30.942 32.500 -0.080 0.000 1.463 16 K HN 0.040 nan 8.250 nan 0.000 0.450 17 V N 0.359 120.279 119.914 0.010 0.000 3.007 17 V HA 0.245 4.365 4.120 0.000 0.000 0.311 17 V C -0.093 176.040 176.094 0.066 0.000 1.120 17 V CA -0.921 61.392 62.300 0.021 0.000 0.980 17 V CB 2.054 33.891 31.823 0.023 0.000 1.033 17 V HN 0.418 nan 8.190 nan 0.000 0.429 18 E N 2.643 122.857 120.200 0.024 0.000 2.313 18 E HA 0.436 4.786 4.350 0.000 0.000 0.276 18 E C -1.218 175.425 176.600 0.070 0.000 1.031 18 E CA -0.384 56.023 56.400 0.011 0.000 0.857 18 E CB 0.983 30.636 29.700 -0.079 0.000 1.040 18 E HN 0.512 nan 8.360 nan 0.000 0.408 19 F N 1.798 121.747 119.950 -0.003 0.000 2.557 19 F HA 0.547 5.074 4.527 0.000 0.000 0.336 19 F C -0.771 175.070 175.800 0.069 0.000 1.058 19 F CA -0.981 57.040 58.000 0.035 0.000 0.988 19 F CB 1.199 40.234 39.000 0.057 0.000 1.275 19 F HN 0.403 nan 8.300 nan 0.000 0.488 20 Q N 1.547 121.500 119.800 0.255 0.000 2.284 20 Q HA 0.568 4.908 4.340 0.000 0.000 0.269 20 Q C -0.599 175.625 176.000 0.373 0.000 1.026 20 Q CA -0.134 55.791 55.803 0.203 0.000 0.831 20 Q CB 2.046 30.982 28.738 0.330 0.000 1.322 20 Q HN 1.577 nan 8.270 nan 0.000 0.419 21 G N 2.815 111.795 108.800 0.299 0.000 2.306 21 G HA2 -0.182 3.778 3.960 0.000 0.000 0.262 21 G HA3 -0.182 3.778 3.960 0.000 0.000 0.262 21 G C -1.340 173.733 174.900 0.289 0.000 1.263 21 G CA -0.542 44.709 45.100 0.253 0.000 1.088 21 G HN 0.700 nan 8.290 nan 0.000 0.489 22 N N 1.155 119.964 118.700 0.181 0.000 2.399 22 N HA 0.459 5.199 4.740 0.000 0.000 0.259 22 N C 1.471 177.036 175.510 0.092 0.000 1.160 22 N CA 1.275 54.407 53.050 0.136 0.000 0.946 22 N CB 0.871 39.398 38.487 0.066 0.000 1.156 22 N HN 1.081 nan 8.380 nan 0.000 0.489 23 G N 2.218 111.092 108.800 0.123 0.000 2.572 23 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 23 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 23 G C 1.035 175.853 174.900 -0.136 0.000 1.133 23 G CA 0.514 45.514 45.100 -0.168 0.000 0.791 23 G HN 0.648 nan 8.290 nan 0.000 0.538 24 A N 0.126 122.926 122.820 -0.032 0.000 2.238 24 A HA 0.331 4.651 4.320 0.000 0.000 0.208 24 A C 1.253 178.818 177.584 -0.031 0.000 1.177 24 A CA 0.244 52.264 52.037 -0.028 0.000 0.804 24 A CB -0.274 18.726 19.000 -0.000 0.000 0.823 24 A HN 0.170 nan 8.150 nan 0.000 0.482 25 T N 1.384 115.915 114.554 -0.038 0.000 2.908 25 T HA 0.315 4.665 4.350 0.000 0.000 0.301 25 T C -0.017 174.667 174.700 -0.026 0.000 1.019 25 T CA 0.548 62.630 62.100 -0.030 0.000 1.152 25 T CB 0.200 69.051 68.868 -0.028 0.000 0.966 25 T HN 0.250 nan 8.240 nan 0.000 0.540 26 L N 4.572 125.784 121.223 -0.019 0.000 2.275 26 L HA 0.524 4.864 4.340 0.000 0.000 0.288 26 L C -0.233 176.639 176.870 0.005 0.000 1.046 26 L CA -0.622 54.215 54.840 -0.005 0.000 0.805 26 L CB 0.690 42.739 42.059 -0.016 0.000 1.193 26 L HN 0.400 nan 8.230 nan 0.000 0.426 27 L N 2.642 123.900 121.223 0.060 0.000 2.362 27 L HA 0.491 4.831 4.340 0.000 0.000 0.271 27 L C 0.467 177.427 176.870 0.150 0.000 1.002 27 L CA -0.131 54.757 54.840 0.081 0.000 0.818 27 L CB 2.061 44.197 42.059 0.129 0.000 1.298 27 L HN 0.704 nan 8.230 nan 0.000 0.420 28 S N -0.859 114.844 115.700 0.004 0.000 2.817 28 S HA 0.584 5.054 4.470 0.000 0.000 0.262 28 S C 0.118 174.326 174.600 -0.654 0.000 1.051 28 S CA 0.069 58.235 58.200 -0.057 0.000 1.185 28 S CB 0.913 64.104 63.200 -0.015 0.000 1.152 28 S HN 0.887 nan 8.310 nan 0.000 0.653 29 G N 0.922 109.239 108.800 -0.806 0.000 2.495 29 G HA2 0.537 4.497 3.960 0.000 0.000 0.294 29 G HA3 0.537 4.497 3.960 0.000 0.000 0.294 29 G C -1.190 173.402 174.900 -0.513 0.000 1.397 29 G CA -0.060 44.408 45.100 -1.052 0.000 0.790 29 G HN 0.948 nan 8.290 nan 0.000 0.486 30 V N -2.228 117.448 119.914 -0.397 0.000 2.834 30 V HA 0.983 5.103 4.120 0.000 0.000 0.313 30 V C -0.318 175.678 176.094 -0.164 0.000 1.060 30 V CA -0.769 61.431 62.300 -0.167 0.000 0.989 30 V CB 1.649 33.333 31.823 -0.232 0.000 1.041 30 V HN 1.084 nan 8.190 nan 0.000 0.459 31 E N 0.121 120.341 120.200 0.035 0.000 2.401 31 E HA 0.332 4.682 4.350 0.000 0.000 0.280 31 E C -1.168 175.479 176.600 0.078 0.000 1.039 31 E CA -0.537 55.827 56.400 -0.059 0.000 0.814 31 E CB 1.941 31.435 29.700 -0.345 0.000 1.275 31 E HN 0.940 nan 8.360 nan 0.000 0.448 32 E N 2.532 122.724 120.200 -0.014 0.000 2.392 32 E HA 0.095 4.445 4.350 0.000 0.000 0.264 32 E C 1.168 177.710 176.600 -0.097 0.000 1.024 32 E CA 0.242 56.586 56.400 -0.093 0.000 0.903 32 E CB 0.562 30.197 29.700 -0.110 0.000 0.963 32 E HN 0.650 nan 8.360 nan 0.000 0.432 33 I N 3.653 124.120 120.570 -0.171 0.000 2.143 33 I HA -0.410 3.760 4.170 0.000 0.000 0.245 33 I C 1.372 177.467 176.117 -0.036 0.000 1.068 33 I CA 1.974 63.213 61.300 -0.101 0.000 1.326 33 I CB 0.095 38.012 38.000 -0.138 0.000 1.028 33 I HN 0.648 nan 8.210 nan 0.000 0.412 34 E N 0.538 120.685 120.200 -0.087 0.000 2.110 34 E HA -0.214 4.136 4.350 0.000 0.000 0.193 34 E C 1.934 178.521 176.600 -0.022 0.000 0.988 34 E CA 1.389 57.743 56.400 -0.077 0.000 0.804 34 E CB -0.190 29.366 29.700 -0.239 0.000 0.745 34 E HN 0.572 nan 8.360 nan 0.000 0.458 35 E N 0.126 120.309 120.200 -0.027 0.000 2.452 35 E HA 0.201 4.552 4.350 0.000 0.000 0.197 35 E C 0.191 176.824 176.600 0.055 0.000 1.022 35 E CA 0.224 56.624 56.400 -0.000 0.000 0.890 35 E CB 0.428 30.111 29.700 -0.028 0.000 0.918 35 E HN 0.171 nan 8.360 nan 0.000 0.496 36 A N 2.622 125.485 122.820 0.073 0.000 2.450 36 A HA 0.212 4.532 4.320 0.000 0.000 0.255 36 A C 0.512 178.203 177.584 0.177 0.000 1.096 36 A CA -0.156 51.996 52.037 0.191 0.000 0.778 36 A CB 0.020 19.110 19.000 0.150 0.000 1.031 36 A HN 0.097 nan 8.150 nan 0.000 0.494 37 K N 0.977 121.516 120.400 0.230 0.000 2.502 37 K HA 0.603 4.923 4.320 0.000 0.000 0.252 37 K C 0.877 177.401 176.600 -0.127 0.000 1.043 37 K CA -0.036 56.243 56.287 -0.013 0.000 0.999 37 K CB -0.158 32.298 32.500 -0.072 0.000 1.343 37 K HN 0.328 nan 8.250 nan 0.000 0.513 38 T N -0.198 114.274 114.554 -0.137 0.000 2.685 38 T HA -0.243 4.107 4.350 0.000 0.000 0.268 38 T C 1.789 176.390 174.700 -0.166 0.000 1.034 38 T CA 1.880 63.909 62.100 -0.119 0.000 1.149 38 T CB -0.685 68.125 68.868 -0.096 0.000 0.860 38 T HN 0.660 nan 8.240 nan 0.000 0.449 39 A N 0.933 123.559 122.820 -0.323 0.000 2.239 39 A HA 0.119 4.439 4.320 0.000 0.000 0.209 39 A C 0.383 177.794 177.584 -0.288 0.000 1.171 39 A CA 0.178 52.019 52.037 -0.326 0.000 0.768 39 A CB -0.613 18.164 19.000 -0.372 0.000 0.790 39 A HN 0.718 nan 8.150 nan 0.000 0.478 40 H N -1.520 117.519 119.070 -0.051 0.000 2.495 40 H HA 0.560 5.117 4.556 0.000 0.000 0.348 40 H C -0.854 174.474 175.328 0.001 0.000 1.113 40 H CA -0.953 55.062 56.048 -0.054 0.000 1.195 40 H CB 1.623 31.363 29.762 -0.037 0.000 1.521 40 H HN 0.199 nan 8.280 nan 0.000 0.509 41 I N 2.010 122.671 120.570 0.152 0.000 2.395 41 I HA 0.173 4.343 4.170 0.000 0.000 0.289 41 I C 0.656 176.952 176.117 0.298 0.000 1.023 41 I CA 0.314 61.715 61.300 0.169 0.000 1.350 41 I CB 1.432 39.501 38.000 0.115 0.000 1.409 41 I HN 0.572 nan 8.210 nan 0.000 0.507 42 T N 5.569 120.325 114.554 0.337 0.000 2.693 42 T HA 0.780 5.130 4.350 0.000 0.000 0.278 42 T C -1.374 173.610 174.700 0.474 0.000 0.994 42 T CA -0.489 61.864 62.100 0.421 0.000 1.033 42 T CB 1.263 70.228 68.868 0.160 0.000 1.342 42 T HN 0.403 nan 8.240 nan 0.000 0.538 43 F N 0.516 120.454 119.950 -0.020 0.000 2.654 43 F HA 0.804 5.331 4.527 0.000 0.000 0.308 43 F C -2.279 173.450 175.800 -0.120 0.000 1.108 43 F CA -1.350 56.623 58.000 -0.046 0.000 0.957 43 F CB 1.056 40.007 39.000 -0.083 0.000 1.309 43 F HN 0.525 nan 8.300 nan 0.000 0.446 44 L N 2.638 123.764 121.223 -0.162 0.000 2.329 44 L HA 0.646 4.986 4.340 0.000 0.000 0.279 44 L C -1.078 175.736 176.870 -0.093 0.000 1.014 44 L CA 0.228 54.913 54.840 -0.257 0.000 0.814 44 L CB 1.672 43.685 42.059 -0.077 0.000 1.257 44 L HN 0.827 nan 8.230 nan 0.000 0.424 45 D N 2.561 122.859 120.400 -0.170 0.000 3.118 45 D HA 0.324 4.964 4.640 0.000 0.000 0.352 45 D C -1.381 174.935 176.300 0.027 0.000 1.498 45 D CA -0.017 54.001 54.000 0.031 0.000 0.759 45 D CB 0.238 41.162 40.800 0.207 0.000 1.251 45 D HN 0.446 nan 8.370 nan 0.000 0.504 46 N N 0.015 118.742 118.700 0.044 0.000 2.405 46 N HA 0.087 4.827 4.740 0.000 0.000 0.274 46 N C 0.642 176.218 175.510 0.110 0.000 1.170 46 N CA -0.252 52.857 53.050 0.099 0.000 0.848 46 N CB 1.935 40.537 38.487 0.193 0.000 1.629 46 N HN 0.086 nan 8.380 nan 0.000 0.481 47 E N 0.085 120.341 120.200 0.093 0.000 2.285 47 E HA 0.006 4.356 4.350 0.000 0.000 0.194 47 E C -0.003 176.634 176.600 0.063 0.000 0.997 47 E CA 1.032 57.480 56.400 0.080 0.000 0.845 47 E CB 0.227 29.960 29.700 0.055 0.000 0.782 47 E HN 0.272 nan 8.360 nan 0.000 0.491 48 K N -0.199 120.242 120.400 0.067 0.000 2.814 48 K HA 0.175 4.495 4.320 0.000 0.000 0.213 48 K C -0.873 175.708 176.600 -0.032 0.000 1.113 48 K CA -0.166 56.123 56.287 0.003 0.000 1.145 48 K CB 0.373 32.867 32.500 -0.010 0.000 0.948 48 K HN 0.160 nan 8.250 nan 0.000 0.464 49 Y N -1.515 118.786 120.300 0.000 0.000 2.890 49 Y HA 0.173 4.723 4.550 0.000 0.000 0.266 49 Y C 1.429 177.319 175.900 -0.017 0.000 1.090 49 Y CA -0.255 57.869 58.100 0.040 0.000 1.258 49 Y CB 0.944 39.397 38.460 -0.010 0.000 1.346 49 Y HN 0.193 nan 8.280 nan 0.000 0.578 50 A N 0.146 122.993 122.820 0.046 0.000 2.015 50 A HA -0.132 4.188 4.320 0.000 0.000 0.219 50 A C 2.155 179.688 177.584 -0.085 0.000 1.163 50 A CA 1.309 53.350 52.037 0.006 0.000 0.646 50 A CB -0.195 18.885 19.000 0.133 0.000 0.806 50 A HN 0.329 nan 8.150 nan 0.000 0.448 51 K N -0.823 119.439 120.400 -0.230 0.000 2.089 51 K HA -0.244 4.076 4.320 0.000 0.000 0.210 51 K C 1.468 177.875 176.600 -0.322 0.000 1.048 51 K CA 2.128 58.201 56.287 -0.358 0.000 0.926 51 K CB -0.291 31.839 32.500 -0.617 0.000 0.714 51 K HN 0.811 nan 8.250 nan 0.000 0.448 52 H N -0.911 118.154 119.070 -0.009 0.000 2.539 52 H HA -0.004 4.552 4.556 0.000 0.000 0.267 52 H C 1.382 176.695 175.328 -0.025 0.000 0.982 52 H CA -0.070 55.977 56.048 -0.001 0.000 1.146 52 H CB 0.340 30.124 29.762 0.037 0.000 1.382 52 H HN 0.044 nan 8.280 nan 0.000 0.577 53 L N 1.258 122.479 121.223 -0.004 0.000 2.068 53 L HA 0.003 4.343 4.340 0.000 0.000 0.204 53 L C 2.084 178.930 176.870 -0.040 0.000 1.076 53 L CA 1.700 56.489 54.840 -0.085 0.000 0.753 53 L CB -0.464 41.397 42.059 -0.330 0.000 0.910 53 L HN 0.017 nan 8.230 nan 0.000 0.439 54 K N -0.525 119.866 120.400 -0.014 0.000 2.218 54 K HA -0.111 4.209 4.320 0.000 0.000 0.205 54 K C 0.616 177.241 176.600 0.041 0.000 1.046 54 K CA 1.466 57.785 56.287 0.052 0.000 0.933 54 K CB -0.043 32.499 32.500 0.070 0.000 0.728 54 K HN 0.565 nan 8.250 nan 0.000 0.454 55 S N -0.663 115.055 115.700 0.031 0.000 2.668 55 S HA 0.180 4.651 4.470 0.000 0.000 0.244 55 S C -0.338 174.283 174.600 0.035 0.000 1.140 55 S CA -0.912 57.307 58.200 0.032 0.000 1.134 55 S CB 0.919 64.138 63.200 0.032 0.000 0.954 55 S HN 0.106 nan 8.310 nan 0.000 0.490 56 S N 0.829 116.545 115.700 0.026 0.000 2.632 56 S HA 0.406 4.876 4.470 0.000 0.000 0.271 56 S C 0.552 175.156 174.600 0.007 0.000 1.260 56 S CA -0.414 57.800 58.200 0.023 0.000 1.010 56 S CB 1.159 64.367 63.200 0.012 0.000 0.965 56 S HN 0.542 nan 8.310 nan 0.000 0.534 57 E N 0.824 121.032 120.200 0.012 0.000 2.630 57 E HA 0.279 4.629 4.350 0.000 0.000 0.218 57 E C 0.132 176.731 176.600 -0.001 0.000 0.977 57 E CA -0.348 56.053 56.400 0.002 0.000 1.038 57 E CB 0.884 30.588 29.700 0.007 0.000 1.051 57 E HN 0.712 nan 8.360 nan 0.000 0.487 58 A N 0.394 123.221 122.820 0.012 0.000 2.520 58 A HA 0.241 4.561 4.320 0.000 0.000 0.235 58 A C 1.333 178.910 177.584 -0.010 0.000 1.065 58 A CA 0.745 52.799 52.037 0.028 0.000 0.764 58 A CB 0.333 19.364 19.000 0.051 0.000 1.002 58 A HN 0.323 nan 8.150 nan 0.000 0.502 59 G N 0.015 108.814 108.800 -0.001 0.000 2.838 59 G HA2 0.463 4.423 3.960 0.000 0.000 0.210 59 G HA3 0.463 4.423 3.960 0.000 0.000 0.210 59 G C 0.376 175.273 174.900 -0.006 0.000 1.153 59 G CA 0.968 46.057 45.100 -0.019 0.000 0.778 59 G HN 1.641 nan 8.290 nan 0.000 0.539 60 A N 0.041 122.876 122.820 0.025 0.000 2.488 60 A HA 0.703 5.023 4.320 0.000 0.000 0.295 60 A C -1.380 176.258 177.584 0.089 0.000 1.045 60 A CA -0.521 51.546 52.037 0.051 0.000 0.703 60 A CB 1.092 20.139 19.000 0.078 0.000 1.271 60 A HN 0.132 nan 8.150 nan 0.000 0.400 61 I N 3.444 124.070 120.570 0.093 0.000 2.420 61 I HA 0.312 4.482 4.170 0.000 0.000 0.282 61 I C -0.578 175.707 176.117 0.280 0.000 1.019 61 I CA -0.324 61.081 61.300 0.174 0.000 1.130 61 I CB 1.516 39.589 38.000 0.122 0.000 1.262 61 I HN 0.540 nan 8.210 nan 0.000 0.454 62 I N 6.975 127.718 120.570 0.288 0.000 2.533 62 I HA 0.312 4.482 4.170 0.000 0.000 0.284 62 I C -0.111 176.169 176.117 0.272 0.000 1.109 62 I CA 0.305 61.768 61.300 0.270 0.000 1.412 62 I CB 0.693 38.862 38.000 0.282 0.000 1.396 62 I HN 0.515 nan 8.210 nan 0.000 0.543 63 I N 4.835 125.528 120.570 0.204 0.000 2.918 63 I HA 0.295 4.466 4.170 0.000 0.000 0.301 63 I C -0.077 176.100 176.117 0.100 0.000 1.312 63 I CA -0.340 61.069 61.300 0.181 0.000 1.007 63 I CB 2.216 40.360 38.000 0.239 0.000 1.281 63 I HN 0.687 nan 8.210 nan 0.000 0.440 64 S N 5.529 121.297 115.700 0.114 0.000 2.632 64 S HA 0.433 4.903 4.470 0.000 0.000 0.267 64 S C 1.017 175.668 174.600 0.086 0.000 1.276 64 S CA -0.615 57.633 58.200 0.080 0.000 0.998 64 S CB 1.625 64.877 63.200 0.087 0.000 0.953 64 S HN 0.681 nan 8.310 nan 0.000 0.547 65 R N 0.787 121.322 120.500 0.057 0.000 2.152 65 R HA -0.049 4.291 4.340 0.000 0.000 0.232 65 R C 2.087 178.458 176.300 0.120 0.000 1.117 65 R CA 1.632 57.782 56.100 0.084 0.000 0.981 65 R CB -1.719 28.608 30.300 0.044 0.000 0.870 65 R HN 0.807 nan 8.270 nan 0.000 0.451 66 T N 1.326 115.933 114.554 0.089 0.000 2.698 66 T HA -0.071 4.279 4.350 0.000 0.000 0.260 66 T C 1.796 176.545 174.700 0.082 0.000 1.044 66 T CA 0.835 62.976 62.100 0.068 0.000 1.149 66 T CB -0.018 68.881 68.868 0.051 0.000 0.864 66 T HN 0.178 nan 8.240 nan 0.000 0.419 67 Q N 0.263 120.139 119.800 0.127 0.000 2.224 67 Q HA 0.024 4.364 4.340 0.000 0.000 0.203 67 Q C 1.978 178.109 176.000 0.218 0.000 0.970 67 Q CA 0.836 56.749 55.803 0.184 0.000 0.865 67 Q CB -0.536 28.348 28.738 0.243 0.000 0.922 67 Q HN 0.587 nan 8.270 nan 0.000 0.445 68 F N 1.593 121.541 119.950 -0.004 0.000 2.250 68 F HA -0.255 4.272 4.527 0.000 0.000 0.301 68 F C 2.266 177.982 175.800 -0.139 0.000 1.077 68 F CA 0.972 58.896 58.000 -0.126 0.000 1.348 68 F CB 0.327 39.232 39.000 -0.159 0.000 1.040 68 F HN 0.074 nan 8.300 nan 0.000 0.509 69 Q N 0.729 120.443 119.800 -0.143 0.000 2.297 69 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 69 Q C 1.843 177.657 176.000 -0.310 0.000 0.962 69 Q CA 1.365 57.027 55.803 -0.236 0.000 0.879 69 Q CB -0.058 28.615 28.738 -0.109 0.000 0.947 69 Q HN 0.345 nan 8.270 nan 0.000 0.462 70 K N -1.746 118.429 120.400 -0.374 0.000 2.211 70 K HA -0.003 4.317 4.320 0.000 0.000 0.201 70 K C 0.541 176.715 176.600 -0.710 0.000 1.052 70 K CA 0.775 56.688 56.287 -0.623 0.000 0.973 70 K CB 0.327 32.261 32.500 -0.942 0.000 0.766 70 K HN 0.245 nan 8.250 nan 0.000 0.466 71 Y N -0.077 120.092 120.300 -0.218 0.000 2.500 71 Y HA 0.150 4.700 4.550 0.000 0.000 0.246 71 Y C 1.460 177.188 175.900 -0.286 0.000 1.146 71 Y CA -0.554 57.458 58.100 -0.145 0.000 1.230 71 Y CB 0.405 38.871 38.460 0.010 0.000 1.214 71 Y HN -0.055 nan 8.280 nan 0.000 0.526 72 R N -0.130 120.026 120.500 -0.573 0.000 2.193 72 R HA -0.137 4.203 4.340 0.000 0.000 0.229 72 R C 0.354 176.534 176.300 -0.200 0.000 1.110 72 R CA 1.937 57.570 56.100 -0.777 0.000 0.988 72 R CB -0.462 28.973 30.300 -1.442 0.000 0.871 72 R HN 0.193 nan 8.270 nan 0.000 0.458 73 D N 1.045 121.375 120.400 -0.118 0.000 2.224 73 D HA 0.067 4.707 4.640 0.000 0.000 0.205 73 D C 0.397 176.749 176.300 0.088 0.000 0.965 73 D CA 0.610 54.602 54.000 -0.014 0.000 0.852 73 D CB 0.085 40.862 40.800 -0.039 0.000 0.947 73 D HN 0.137 nan 8.370 nan 0.000 0.494 74 L N 1.645 122.974 121.223 0.176 0.000 2.426 74 L HA 0.108 4.448 4.340 0.000 0.000 0.271 74 L C 0.480 177.503 176.870 0.253 0.000 1.169 74 L CA -0.432 54.545 54.840 0.228 0.000 0.836 74 L CB 0.367 42.613 42.059 0.311 0.000 1.112 74 L HN 0.049 nan 8.230 nan 0.000 0.465 75 N N 1.343 120.130 118.700 0.145 0.000 2.843 75 N HA 0.106 4.846 4.740 0.000 0.000 0.284 75 N C -0.573 174.953 175.510 0.027 0.000 1.274 75 N CA -0.261 52.852 53.050 0.105 0.000 1.045 75 N CB -0.033 38.496 38.487 0.071 0.000 1.370 75 N HN 0.413 nan 8.380 nan 0.000 0.525 76 K N 0.058 120.422 120.400 -0.061 0.000 2.123 76 K HA 0.367 4.687 4.320 0.000 0.000 0.248 76 K C -0.530 175.761 176.600 -0.516 0.000 0.969 76 K CA -0.729 55.351 56.287 -0.344 0.000 0.882 76 K CB 0.715 32.889 32.500 -0.543 0.000 1.080 76 K HN 0.086 nan 8.250 nan 0.000 0.441 77 N N 1.634 120.111 118.700 -0.373 0.000 2.442 77 N HA 0.214 4.954 4.740 0.000 0.000 0.265 77 N C -1.125 174.193 175.510 -0.320 0.000 1.138 77 N CA 0.207 53.138 53.050 -0.199 0.000 0.956 77 N CB 0.075 38.528 38.487 -0.057 0.000 1.067 77 N HN 0.289 nan 8.380 nan 0.000 0.474 78 F N 1.140 121.207 119.950 0.196 0.000 2.556 78 F HA 0.551 5.079 4.527 0.000 0.000 0.327 78 F C 0.092 175.966 175.800 0.124 0.000 1.059 78 F CA -1.019 57.074 58.000 0.155 0.000 0.953 78 F CB 1.493 40.595 39.000 0.171 0.000 1.227 78 F HN 0.028 nan 8.300 nan 0.000 0.478 79 L N 3.665 125.061 121.223 0.289 0.000 2.372 79 L HA 0.497 4.837 4.340 0.000 0.000 0.273 79 L C -1.267 175.644 176.870 0.069 0.000 0.989 79 L CA -0.457 54.486 54.840 0.172 0.000 0.841 79 L CB 1.422 43.574 42.059 0.154 0.000 1.225 79 L HN 0.404 nan 8.230 nan 0.000 0.414 80 I N 2.139 122.667 120.570 -0.071 0.000 2.321 80 I HA 0.482 4.652 4.170 0.000 0.000 0.291 80 I C 0.414 176.470 176.117 -0.102 0.000 0.998 80 I CA 0.018 61.194 61.300 -0.206 0.000 1.227 80 I CB 1.775 39.418 38.000 -0.595 0.000 1.368 80 I HN 0.427 nan 8.210 nan 0.000 0.466 81 T N 2.753 117.277 114.554 -0.051 0.000 2.876 81 T HA 0.367 4.717 4.350 0.000 0.000 0.289 81 T C 0.685 175.377 174.700 -0.013 0.000 1.014 81 T CA -0.467 61.620 62.100 -0.022 0.000 0.986 81 T CB 1.148 70.017 68.868 0.002 0.000 1.021 81 T HN 0.646 nan 8.240 nan 0.000 0.458 82 S N 2.605 118.296 115.700 -0.015 0.000 2.634 82 S HA 0.342 4.812 4.470 0.000 0.000 0.221 82 S C 0.307 174.905 174.600 -0.003 0.000 0.952 82 S CA -0.401 57.795 58.200 -0.006 0.000 0.930 82 S CB -0.181 63.013 63.200 -0.010 0.000 0.780 82 S HN 0.746 nan 8.310 nan 0.000 0.498 83 E N 1.091 121.288 120.200 -0.004 0.000 2.316 83 E HA 0.412 4.762 4.350 0.000 0.000 0.258 83 E C -0.752 175.852 176.600 0.007 0.000 0.952 83 E CA -0.904 55.493 56.400 -0.006 0.000 0.818 83 E CB 1.396 31.083 29.700 -0.021 0.000 1.260 83 E HN 0.172 nan 8.360 nan 0.000 0.416 84 S N 1.559 117.260 115.700 0.002 0.000 2.670 84 S HA -0.003 4.467 4.470 0.000 0.000 0.308 84 S C -1.794 172.807 174.600 0.002 0.000 1.232 84 S CA -0.990 57.215 58.200 0.008 0.000 1.126 84 S CB 0.144 63.338 63.200 -0.009 0.000 0.897 84 S HN 0.242 nan 8.310 nan 0.000 0.508 85 P HA -0.114 nan 4.420 nan 0.000 0.216 85 P C 1.609 178.821 177.300 -0.146 0.000 1.150 85 P CA 1.000 64.148 63.100 0.080 0.000 0.843 85 P CB 0.052 31.914 31.700 0.270 0.000 0.787 86 S N -1.655 113.875 115.700 -0.283 0.000 2.406 86 S HA -0.047 4.423 4.470 0.000 0.000 0.228 86 S C 1.743 176.170 174.600 -0.288 0.000 1.020 86 S CA 0.702 58.510 58.200 -0.653 0.000 0.965 86 S CB -0.852 62.138 63.200 -0.350 0.000 0.798 86 S HN -0.007 nan 8.310 nan 0.000 0.488 87 L N 0.724 121.863 121.223 -0.141 0.000 2.072 87 L HA -0.016 4.324 4.340 0.000 0.000 0.205 87 L C 2.398 179.225 176.870 -0.072 0.000 1.079 87 L CA 0.854 55.644 54.840 -0.084 0.000 0.752 87 L CB -0.393 41.631 42.059 -0.059 0.000 0.906 87 L HN 0.212 nan 8.230 nan 0.000 0.436 88 V N -0.658 119.219 119.914 -0.061 0.000 2.427 88 V HA -0.306 3.814 4.120 0.000 0.000 0.248 88 V C 2.206 178.285 176.094 -0.026 0.000 1.051 88 V CA 1.690 63.964 62.300 -0.043 0.000 1.048 88 V CB -0.606 31.209 31.823 -0.013 0.000 0.666 88 V HN 0.329 nan 8.190 nan 0.000 0.456 89 F N 1.186 121.006 119.950 -0.217 0.000 2.091 89 F HA -0.311 4.216 4.527 0.000 0.000 0.299 89 F C 2.577 178.285 175.800 -0.153 0.000 1.103 89 F CA 2.410 60.272 58.000 -0.230 0.000 1.228 89 F CB -0.313 38.336 39.000 -0.585 0.000 0.984 89 F HN 0.137 nan 8.300 nan 0.000 0.477 90 Q N 0.817 120.582 119.800 -0.058 0.000 2.135 90 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 90 Q C 2.055 177.984 176.000 -0.119 0.000 0.981 90 Q CA 2.047 57.797 55.803 -0.088 0.000 0.856 90 Q CB -0.244 28.469 28.738 -0.041 0.000 0.902 90 Q HN 0.431 nan 8.270 nan 0.000 0.425 91 K N -1.082 119.257 120.400 -0.101 0.000 2.097 91 K HA -0.134 4.186 4.320 0.000 0.000 0.206 91 K C 2.195 178.755 176.600 -0.066 0.000 1.049 91 K CA 1.388 57.634 56.287 -0.069 0.000 0.933 91 K CB -0.187 32.263 32.500 -0.085 0.000 0.717 91 K HN 0.313 nan 8.250 nan 0.000 0.442 92 C N 0.520 119.737 119.300 -0.138 0.000 2.466 92 C HA -0.038 4.422 4.460 0.000 0.000 0.278 92 C C 2.503 177.397 174.990 -0.160 0.000 1.288 92 C CA 0.014 58.931 59.018 -0.169 0.000 1.722 92 C CB -0.742 26.901 27.740 -0.161 0.000 2.017 92 C HN 0.475 nan 8.230 nan 0.000 0.488 93 L N 1.894 122.973 121.223 -0.240 0.000 2.079 93 L HA -0.109 4.231 4.340 0.000 0.000 0.210 93 L C 2.102 178.942 176.870 -0.050 0.000 1.081 93 L CA 1.959 56.719 54.840 -0.132 0.000 0.752 93 L CB -0.935 40.979 42.059 -0.241 0.000 0.896 93 L HN 0.377 nan 8.230 nan 0.000 0.433 94 E N -0.589 119.552 120.200 -0.097 0.000 2.511 94 E HA -0.068 4.282 4.350 0.000 0.000 0.196 94 E C 2.052 178.568 176.600 -0.140 0.000 1.066 94 E CA 0.337 56.688 56.400 -0.081 0.000 0.871 94 E CB -0.108 29.556 29.700 -0.060 0.000 0.863 94 E HN 0.570 nan 8.360 nan 0.000 0.520 95 L N -0.802 120.253 121.223 -0.279 0.000 2.270 95 L HA 0.001 4.341 4.340 0.000 0.000 0.210 95 L C 1.492 178.051 176.870 -0.519 0.000 1.104 95 L CA 0.822 55.349 54.840 -0.521 0.000 0.804 95 L CB 0.026 41.497 42.059 -0.979 0.000 0.937 95 L HN 0.147 nan 8.230 nan 0.000 0.450 96 F N -0.731 119.172 119.950 -0.078 0.000 2.653 96 F HA 0.268 4.795 4.527 0.000 0.000 0.288 96 F C 0.919 176.700 175.800 -0.032 0.000 1.121 96 F CA -0.103 57.873 58.000 -0.038 0.000 1.384 96 F CB 0.681 39.654 39.000 -0.045 0.000 1.115 96 F HN -0.218 nan 8.300 nan 0.000 0.599 97 I N 0.338 120.974 120.570 0.110 0.000 2.465 97 I HA 0.265 4.435 4.170 0.000 0.000 0.291 97 I C -0.010 176.116 176.117 0.015 0.000 1.014 97 I CA -0.708 60.627 61.300 0.057 0.000 1.093 97 I CB 1.805 39.832 38.000 0.046 0.000 1.267 97 I HN -0.172 nan 8.210 nan 0.000 0.431 98 T N 4.594 119.155 114.554 0.011 0.000 2.909 98 T HA 0.595 4.945 4.350 0.000 0.000 0.286 98 T C -2.249 172.450 174.700 -0.000 0.000 1.002 98 T CA -1.130 60.969 62.100 -0.001 0.000 1.074 98 T CB 1.209 70.076 68.868 -0.001 0.000 0.984 98 T HN 0.373 nan 8.240 nan 0.000 0.495 99 P HA 0.556 nan 4.420 nan 0.000 0.276 99 P C -1.367 175.934 177.300 0.002 0.000 1.244 99 P CA -0.642 62.454 63.100 -0.006 0.000 0.801 99 P CB 0.703 32.393 31.700 -0.017 0.000 1.006 100 V N 1.315 121.233 119.914 0.006 0.000 2.760 100 V HA 0.354 4.474 4.120 0.000 0.000 0.309 100 V C -0.244 175.867 176.094 0.027 0.000 1.077 100 V CA -0.739 61.569 62.300 0.013 0.000 0.910 100 V CB 2.023 33.852 31.823 0.010 0.000 1.008 100 V HN 0.759 nan 8.190 nan 0.000 0.424 101 D N 1.952 122.372 120.400 0.034 0.000 2.442 101 D HA 0.218 4.858 4.640 0.000 0.000 0.254 101 D C 1.244 177.572 176.300 0.046 0.000 1.069 101 D CA 0.209 54.247 54.000 0.064 0.000 1.017 101 D CB 2.012 42.865 40.800 0.088 0.000 1.172 101 D HN 0.497 nan 8.370 nan 0.000 0.561 102 S N -0.334 115.425 115.700 0.098 0.000 2.402 102 S HA -0.037 4.433 4.470 0.000 0.000 0.233 102 S C 1.819 176.294 174.600 -0.208 0.000 1.030 102 S CA 1.369 59.609 58.200 0.067 0.000 1.003 102 S CB -1.012 62.376 63.200 0.313 0.000 0.813 102 S HN 1.412 nan 8.310 nan 0.000 0.477 103 G N 0.036 108.736 108.800 -0.167 0.000 2.132 103 G HA2 -0.213 3.747 3.960 0.000 0.000 0.234 103 G HA3 -0.213 3.747 3.960 0.000 0.000 0.234 103 G C -0.133 174.515 174.900 -0.420 0.000 0.989 103 G CA 0.047 44.974 45.100 -0.288 0.000 0.676 103 G HN 0.577 nan 8.290 nan 0.000 0.522 104 F N 2.230 122.210 119.950 0.050 0.000 2.319 104 F HA 0.398 4.925 4.527 0.000 0.000 0.356 104 F C -1.365 174.463 175.800 0.046 0.000 1.100 104 F CA -2.046 55.988 58.000 0.057 0.000 1.220 104 F CB 1.480 40.494 39.000 0.023 0.000 1.506 104 F HN -0.044 nan 8.300 nan 0.000 0.512 105 P HA 0.369 nan 4.420 nan 0.000 0.276 105 P C 0.677 178.015 177.300 0.063 0.000 1.252 105 P CA 0.233 63.388 63.100 0.092 0.000 0.802 105 P CB 1.292 33.023 31.700 0.052 0.000 1.035 106 G N 1.310 110.123 108.800 0.022 0.000 2.582 106 G HA2 -0.257 3.703 3.960 0.000 0.000 0.288 106 G HA3 -0.257 3.703 3.960 0.000 0.000 0.288 106 G C -0.385 174.494 174.900 -0.035 0.000 1.247 106 G CA -0.016 45.071 45.100 -0.021 0.000 0.972 106 G HN 0.629 nan 8.290 nan 0.000 0.557 107 I N 1.426 121.966 120.570 -0.050 0.000 2.312 107 I HA 0.233 4.403 4.170 0.000 0.000 0.290 107 I C 0.825 176.918 176.117 -0.040 0.000 1.008 107 I CA -0.625 60.641 61.300 -0.057 0.000 1.226 107 I CB 1.263 39.218 38.000 -0.076 0.000 1.371 107 I HN 0.508 nan 8.210 nan 0.000 0.468 108 H N 8.548 127.546 119.070 -0.121 0.000 2.732 108 H HA 0.105 4.661 4.556 0.000 0.000 0.351 108 H C -1.701 173.543 175.328 -0.141 0.000 1.090 108 H CA -1.068 54.895 56.048 -0.142 0.000 1.431 108 H CB 1.756 31.374 29.762 -0.241 0.000 1.447 108 H HN 0.363 nan 8.280 nan 0.000 0.582 109 P HA -0.143 nan 4.420 nan 0.000 0.218 109 P C 1.207 178.449 177.300 -0.097 0.000 1.146 109 P CA 1.868 64.813 63.100 -0.259 0.000 0.813 109 P CB 0.039 31.540 31.700 -0.332 0.000 0.778 110 T N -4.237 110.338 114.554 0.035 0.000 3.129 110 T HA 0.320 4.670 4.350 0.000 0.000 0.251 110 T C 0.871 175.577 174.700 0.010 0.000 1.117 110 T CA -0.149 61.960 62.100 0.016 0.000 1.034 110 T CB -0.635 68.082 68.868 -0.252 0.000 0.968 110 T HN 0.034 nan 8.240 nan 0.000 0.526 111 A N 1.547 124.364 122.820 -0.005 0.000 2.451 111 A HA 0.539 4.859 4.320 0.000 0.000 0.266 111 A C 0.186 177.767 177.584 -0.005 0.000 1.119 111 A CA -0.457 51.570 52.037 -0.018 0.000 0.786 111 A CB 0.081 19.056 19.000 -0.042 0.000 1.061 111 A HN 0.359 nan 8.150 nan 0.000 0.503 112 V N 5.296 125.219 119.914 0.014 0.000 2.368 112 V HA 0.225 4.345 4.120 0.000 0.000 0.266 112 V C -0.045 176.050 176.094 0.002 0.000 1.045 112 V CA 0.298 62.605 62.300 0.012 0.000 0.899 112 V CB 0.174 32.016 31.823 0.031 0.000 1.006 112 V HN 0.669 nan 8.190 nan 0.000 0.470 113 I N 4.943 125.505 120.570 -0.013 0.000 2.382 113 I HA 0.336 4.506 4.170 0.000 0.000 0.286 113 I C 0.315 176.428 176.117 -0.007 0.000 1.002 113 I CA -0.588 60.705 61.300 -0.011 0.000 1.135 113 I CB 1.125 39.103 38.000 -0.037 0.000 1.288 113 I HN 0.566 nan 8.210 nan 0.000 0.448 114 H N 8.415 127.445 119.070 -0.067 0.000 2.964 114 H HA 0.056 4.612 4.556 0.000 0.000 0.328 114 H C -1.737 173.527 175.328 -0.106 0.000 1.030 114 H CA -0.863 55.137 56.048 -0.081 0.000 1.445 114 H CB 1.449 31.156 29.762 -0.092 0.000 1.449 114 H HN 0.366 nan 8.280 nan 0.000 0.581 115 P HA -0.163 nan 4.420 nan 0.000 0.218 115 P C 1.162 178.411 177.300 -0.085 0.000 1.147 115 P CA 2.159 65.141 63.100 -0.197 0.000 0.827 115 P CB 0.101 31.637 31.700 -0.273 0.000 0.778 116 T N -5.198 109.374 114.554 0.030 0.000 3.086 116 T HA 0.438 4.788 4.350 0.000 0.000 0.250 116 T C 0.836 175.383 174.700 -0.254 0.000 1.074 116 T CA -0.150 61.825 62.100 -0.208 0.000 0.988 116 T CB -0.329 68.195 68.868 -0.572 0.000 0.988 116 T HN 0.018 nan 8.240 nan 0.000 0.530 117 A N 1.445 124.203 122.820 -0.104 0.000 2.351 117 A HA 0.672 4.992 4.320 0.000 0.000 0.257 117 A C -0.018 177.537 177.584 -0.048 0.000 1.087 117 A CA -0.642 51.348 52.037 -0.078 0.000 0.798 117 A CB 0.034 19.007 19.000 -0.045 0.000 1.033 117 A HN 0.589 nan 8.150 nan 0.000 0.488 118 I N 2.587 123.147 120.570 -0.016 0.000 2.362 118 I HA 0.289 4.459 4.170 0.000 0.000 0.289 118 I C -0.852 175.184 176.117 -0.136 0.000 0.994 118 I CA -0.427 60.861 61.300 -0.020 0.000 1.158 118 I CB 1.406 39.484 38.000 0.131 0.000 1.315 118 I HN 0.355 nan 8.210 nan 0.000 0.451 119 I N 5.883 126.378 120.570 -0.126 0.000 2.389 119 I HA 0.356 4.526 4.170 0.000 0.000 0.288 119 I C 0.536 176.568 176.117 -0.142 0.000 0.999 119 I CA -0.599 60.609 61.300 -0.154 0.000 1.129 119 I CB 1.181 39.115 38.000 -0.110 0.000 1.288 119 I HN 0.545 nan 8.210 nan 0.000 0.444 120 E N 3.847 123.941 120.200 -0.176 0.000 3.196 120 E HA 0.198 4.548 4.350 0.000 0.000 0.268 120 E C -0.619 175.945 176.600 -0.059 0.000 1.430 120 E CA -0.455 55.882 56.400 -0.105 0.000 1.176 120 E CB 0.708 30.345 29.700 -0.105 0.000 1.228 120 E HN 0.397 nan 8.360 nan 0.000 0.730 121 D N -0.301 120.099 120.400 0.001 0.000 2.312 121 D HA 0.163 4.803 4.640 0.000 0.000 0.248 121 D C -0.312 176.065 176.300 0.127 0.000 1.086 121 D CA -0.079 53.950 54.000 0.048 0.000 0.948 121 D CB 0.202 41.092 40.800 0.151 0.000 1.162 121 D HN 0.380 nan 8.370 nan 0.000 0.446 122 H N -2.254 116.780 119.070 -0.061 0.000 2.713 122 H HA -0.135 4.421 4.556 0.000 0.000 0.311 122 H C -0.231 175.050 175.328 -0.079 0.000 1.175 122 H CA 0.276 56.288 56.048 -0.059 0.000 1.143 122 H CB -1.531 28.200 29.762 -0.053 0.000 1.434 122 H HN 0.084 nan 8.280 nan 0.000 0.418 123 V N -0.158 119.742 119.914 -0.023 0.000 2.483 123 V HA 0.473 4.593 4.120 0.000 0.000 0.295 123 V C 0.166 176.208 176.094 -0.088 0.000 1.035 123 V CA -0.507 61.753 62.300 -0.066 0.000 0.896 123 V CB 1.730 33.495 31.823 -0.097 0.000 0.986 123 V HN 0.593 nan 8.190 nan 0.000 0.447 124 C N 8.190 127.420 119.300 -0.116 0.000 2.273 124 C HA 0.693 5.153 4.460 0.000 0.000 0.328 124 C C -0.228 174.585 174.990 -0.294 0.000 1.275 124 C CA -0.663 58.259 59.018 -0.160 0.000 1.704 124 C CB -1.097 26.579 27.740 -0.107 0.000 2.326 124 C HN 0.818 nan 8.230 nan 0.000 0.517 125 I N 6.494 126.933 120.570 -0.218 0.000 2.448 125 I HA 0.320 4.490 4.170 0.000 0.000 0.281 125 I C 0.289 176.295 176.117 -0.184 0.000 1.027 125 I CA -0.098 61.065 61.300 -0.229 0.000 1.111 125 I CB 1.148 39.057 38.000 -0.151 0.000 1.236 125 I HN 0.696 nan 8.210 nan 0.000 0.452 126 E N 6.544 126.595 120.200 -0.249 0.000 2.397 126 E HA 0.224 4.574 4.350 0.000 0.000 0.254 126 E C -2.293 174.101 176.600 -0.342 0.000 1.231 126 E CA -1.587 54.675 56.400 -0.231 0.000 0.954 126 E CB 0.333 29.931 29.700 -0.171 0.000 1.024 126 E HN 0.270 nan 8.360 nan 0.000 0.481 127 P HA -0.113 nan 4.420 nan 0.000 0.265 127 P C -1.020 175.982 177.300 -0.497 0.000 1.193 127 P CA 0.872 63.388 63.100 -0.974 0.000 0.765 127 P CB -0.024 30.799 31.700 -1.462 0.000 0.823 128 Y N -1.257 118.925 120.300 -0.197 0.000 4.409 128 Y HA -0.278 4.272 4.550 0.000 0.000 0.228 128 Y C 0.838 176.685 175.900 -0.087 0.000 1.108 128 Y CA -0.107 57.924 58.100 -0.114 0.000 1.955 128 Y CB -2.098 36.294 38.460 -0.114 0.000 1.615 128 Y HN 0.431 nan 8.280 nan 0.000 0.665 129 A N 0.345 123.165 122.820 -0.000 0.000 2.340 129 A HA 0.672 4.992 4.320 0.000 0.000 0.268 129 A C -0.028 177.559 177.584 0.005 0.000 1.100 129 A CA -0.242 51.788 52.037 -0.011 0.000 0.803 129 A CB 0.744 19.705 19.000 -0.065 0.000 1.043 129 A HN 0.239 nan 8.150 nan 0.000 0.488 130 V N 2.872 122.790 119.914 0.008 0.000 2.407 130 V HA 0.372 4.492 4.120 0.000 0.000 0.291 130 V C -0.470 175.626 176.094 0.004 0.000 1.018 130 V CA -0.484 61.824 62.300 0.014 0.000 0.842 130 V CB 1.395 33.233 31.823 0.025 0.000 0.996 130 V HN 0.611 nan 8.190 nan 0.000 0.426 131 V N 4.356 124.271 119.914 0.001 0.000 2.347 131 V HA 0.369 4.489 4.120 0.000 0.000 0.280 131 V C 0.307 176.409 176.094 0.013 0.000 1.021 131 V CA -0.364 61.933 62.300 -0.005 0.000 0.847 131 V CB 1.274 33.082 31.823 -0.025 0.000 0.990 131 V HN 1.009 nan 8.190 nan 0.000 0.444 132 C N 3.462 122.757 119.300 -0.008 0.000 2.517 132 C HA 0.421 4.881 4.460 0.000 0.000 0.357 132 C C 0.795 175.695 174.990 -0.150 0.000 1.485 132 C CA -0.877 58.114 59.018 -0.044 0.000 2.148 132 C CB 0.657 28.367 27.740 -0.050 0.000 2.019 132 C HN 0.963 nan 8.230 nan 0.000 0.576 133 Q N -0.223 119.332 119.800 -0.407 0.000 2.315 133 Q HA 0.080 4.420 4.340 0.000 0.000 0.289 133 Q C -0.325 175.417 176.000 -0.431 0.000 1.044 133 Q CA 0.521 55.943 55.803 -0.635 0.000 0.920 133 Q CB -0.366 27.872 28.738 -0.834 0.000 1.214 133 Q HN 0.875 nan 8.270 nan 0.000 0.392 134 H N -0.787 118.040 119.070 -0.403 0.000 2.958 134 H HA -0.202 4.354 4.556 0.000 0.000 0.274 134 H C -0.382 174.790 175.328 -0.260 0.000 1.184 134 H CA 0.614 56.401 56.048 -0.435 0.000 1.143 134 H CB -1.581 27.572 29.762 -1.015 0.000 1.297 134 H HN 0.821 nan 8.280 nan 0.000 0.356 135 A N 0.542 123.314 122.820 -0.081 0.000 2.340 135 A HA 0.436 4.756 4.320 0.000 0.000 0.268 135 A C 0.060 177.688 177.584 0.073 0.000 1.100 135 A CA -0.244 51.798 52.037 0.008 0.000 0.803 135 A CB 0.504 19.496 19.000 -0.015 0.000 1.043 135 A HN 0.520 nan 8.150 nan 0.000 0.488 136 H N 1.988 121.056 119.070 -0.004 0.000 2.708 136 H HA 0.474 5.030 4.556 0.000 0.000 0.320 136 H C -1.716 173.609 175.328 -0.004 0.000 0.991 136 H CA -0.328 55.720 56.048 -0.000 0.000 1.243 136 H CB 1.294 31.066 29.762 0.017 0.000 1.446 136 H HN 0.341 nan 8.280 nan 0.000 0.502 137 V N 5.485 125.224 119.914 -0.293 0.000 2.328 137 V HA 0.282 4.402 4.120 0.000 0.000 0.278 137 V C 1.154 177.061 176.094 -0.312 0.000 1.021 137 V CA -0.499 61.673 62.300 -0.212 0.000 0.838 137 V CB 1.084 32.818 31.823 -0.149 0.000 0.999 137 V HN 0.879 nan 8.190 nan 0.000 0.447 138 G N 3.828 112.516 108.800 -0.187 0.000 2.653 138 G HA2 0.360 4.320 3.960 0.000 0.000 0.265 138 G HA3 0.360 4.320 3.960 0.000 0.000 0.265 138 G C 0.394 175.227 174.900 -0.111 0.000 1.237 138 G CA -0.053 44.972 45.100 -0.125 0.000 0.946 138 G HN 0.846 nan 8.290 nan 0.000 0.522 139 S N -1.213 114.438 115.700 -0.082 0.000 2.585 139 S HA 0.431 4.901 4.470 0.000 0.000 0.273 139 S C 1.122 175.602 174.600 -0.201 0.000 1.339 139 S CA 0.480 58.621 58.200 -0.098 0.000 1.028 139 S CB 1.236 64.403 63.200 -0.055 0.000 0.906 139 S HN 2.344 nan 8.310 nan 0.000 0.528 140 A N -0.365 122.341 122.820 -0.190 0.000 2.832 140 A HA -0.168 4.152 4.320 0.000 0.000 0.280 140 A C 0.547 178.015 177.584 -0.194 0.000 1.464 140 A CA 0.491 52.365 52.037 -0.272 0.000 0.804 140 A CB -2.659 15.916 19.000 -0.708 0.000 1.020 140 A HN 0.920 nan 8.150 nan 0.000 0.563 141 C N 0.514 119.741 119.300 -0.121 0.000 2.398 141 C HA 0.656 5.116 4.460 0.000 0.000 0.364 141 C C 0.580 175.508 174.990 -0.103 0.000 1.219 141 C CA -0.246 58.721 59.018 -0.086 0.000 2.312 141 C CB 0.875 28.561 27.740 -0.090 0.000 2.428 141 C HN 0.634 nan 8.230 nan 0.000 0.564 142 H N 3.472 122.368 119.070 -0.291 0.000 2.589 142 H HA 0.463 5.019 4.556 0.000 0.000 0.335 142 H C -1.237 173.839 175.328 -0.419 0.000 1.019 142 H CA -0.520 55.246 56.048 -0.471 0.000 1.213 142 H CB 0.854 30.001 29.762 -1.025 0.000 1.472 142 H HN 0.490 nan 8.280 nan 0.000 0.508 143 I N 5.029 125.258 120.570 -0.568 0.000 2.359 143 I HA 0.193 4.363 4.170 0.000 0.000 0.284 143 I C 1.361 177.241 176.117 -0.396 0.000 1.018 143 I CA -0.442 60.659 61.300 -0.331 0.000 1.173 143 I CB 0.578 38.453 38.000 -0.209 0.000 1.326 143 I HN 0.625 nan 8.210 nan 0.000 0.462 144 G N 3.935 112.645 108.800 -0.150 0.000 2.732 144 G HA2 0.073 4.033 3.960 0.000 0.000 0.244 144 G HA3 0.073 4.033 3.960 0.000 0.000 0.244 144 G C 0.246 175.130 174.900 -0.026 0.000 1.226 144 G CA -0.201 44.912 45.100 0.021 0.000 0.860 144 G HN 0.591 nan 8.290 nan 0.000 0.583 145 S N -0.632 115.075 115.700 0.012 0.000 2.537 145 S HA 0.391 4.861 4.470 0.000 0.000 0.286 145 S C 1.599 176.206 174.600 0.012 0.000 1.299 145 S CA 1.088 59.267 58.200 -0.036 0.000 1.067 145 S CB 0.004 63.180 63.200 -0.041 0.000 0.864 145 S HN 2.157 nan 8.310 nan 0.000 0.494 146 G N 3.638 112.447 108.800 0.015 0.000 2.187 146 G HA2 -0.245 3.715 3.960 0.000 0.000 0.261 146 G HA3 -0.245 3.715 3.960 0.000 0.000 0.261 146 G C 0.240 175.159 174.900 0.032 0.000 1.000 146 G CA 0.494 45.621 45.100 0.045 0.000 0.718 146 G HN 0.797 nan 8.290 nan 0.000 0.519 147 S N -1.208 114.504 115.700 0.020 0.000 2.592 147 S HA 0.573 5.043 4.470 0.000 0.000 0.271 147 S C 0.475 175.084 174.600 0.014 0.000 1.326 147 S CA -0.279 57.934 58.200 0.023 0.000 1.024 147 S CB 2.031 65.243 63.200 0.020 0.000 0.921 147 S HN 0.623 nan 8.310 nan 0.000 0.527 148 V N 3.762 123.688 119.914 0.020 0.000 2.459 148 V HA 0.431 4.551 4.120 0.000 0.000 0.295 148 V C -0.597 175.508 176.094 0.017 0.000 1.029 148 V CA -0.671 61.640 62.300 0.018 0.000 0.874 148 V CB 1.457 33.293 31.823 0.023 0.000 0.985 148 V HN 0.653 nan 8.190 nan 0.000 0.438 149 I N 4.427 125.003 120.570 0.010 0.000 2.371 149 I HA 0.408 4.578 4.170 0.000 0.000 0.282 149 I C 0.983 177.109 176.117 0.014 0.000 1.031 149 I CA -0.010 61.297 61.300 0.011 0.000 1.180 149 I CB 0.835 38.833 38.000 -0.003 0.000 1.336 149 I HN 0.710 nan 8.210 nan 0.000 0.467 150 G N 4.290 113.106 108.800 0.027 0.000 2.716 150 G HA2 0.375 4.335 3.960 0.000 0.000 0.251 150 G HA3 0.375 4.335 3.960 0.000 0.000 0.251 150 G C 0.274 175.195 174.900 0.034 0.000 1.224 150 G CA -0.332 44.789 45.100 0.034 0.000 0.891 150 G HN 0.776 nan 8.290 nan 0.000 0.561 151 A N -0.946 121.902 122.820 0.047 0.000 2.546 151 A HA 0.388 4.708 4.320 0.000 0.000 0.243 151 A C 0.239 177.935 177.584 0.186 0.000 1.063 151 A CA 0.475 52.544 52.037 0.054 0.000 0.757 151 A CB -0.645 18.438 19.000 0.138 0.000 0.991 151 A HN 1.333 nan 8.150 nan 0.000 0.503 152 Y N 0.476 120.808 120.300 0.053 0.000 4.604 152 Y HA -0.240 4.310 4.550 0.000 0.000 0.230 152 Y C 1.028 176.954 175.900 0.044 0.000 1.066 152 Y CA 1.004 59.137 58.100 0.055 0.000 1.990 152 Y CB -2.188 36.280 38.460 0.013 0.000 1.619 152 Y HN 0.564 nan 8.280 nan 0.000 0.649 153 S N 0.294 116.075 115.700 0.135 0.000 2.586 153 S HA 0.595 5.065 4.470 0.000 0.000 0.274 153 S C 0.524 175.181 174.600 0.095 0.000 1.281 153 S CA -0.111 58.148 58.200 0.098 0.000 1.035 153 S CB 1.400 64.642 63.200 0.070 0.000 0.962 153 S HN 0.349 nan 8.310 nan 0.000 0.512 154 T N -0.839 113.768 114.554 0.089 0.000 2.863 154 T HA 0.712 5.062 4.350 0.000 0.000 0.285 154 T C -0.918 173.830 174.700 0.080 0.000 1.009 154 T CA -0.755 61.413 62.100 0.112 0.000 0.989 154 T CB 1.075 70.015 68.868 0.120 0.000 1.004 154 T HN 0.248 nan 8.240 nan 0.000 0.455 155 V N 2.451 122.411 119.914 0.076 0.000 2.409 155 V HA 0.691 4.811 4.120 0.000 0.000 0.290 155 V C 1.123 177.251 176.094 0.058 0.000 1.017 155 V CA -0.809 61.521 62.300 0.049 0.000 0.841 155 V CB 1.131 32.965 31.823 0.018 0.000 1.003 155 V HN 1.283 nan 8.190 nan 0.000 0.426 156 G N 3.490 112.330 108.800 0.066 0.000 2.664 156 G HA2 0.320 4.280 3.960 0.000 0.000 0.242 156 G HA3 0.320 4.280 3.960 0.000 0.000 0.242 156 G C 0.164 175.102 174.900 0.063 0.000 1.225 156 G CA -0.339 44.805 45.100 0.073 0.000 0.849 156 G HN 0.949 nan 8.290 nan 0.000 0.581 157 E N -0.544 119.697 120.200 0.069 0.000 2.437 157 E HA -0.013 4.337 4.350 0.000 0.000 0.263 157 E C -0.054 176.622 176.600 0.127 0.000 1.030 157 E CA -0.162 56.266 56.400 0.046 0.000 0.934 157 E CB 0.163 29.903 29.700 0.067 0.000 0.943 157 E HN 0.694 nan 8.360 nan 0.000 0.444 158 H N -0.556 118.536 119.070 0.037 0.000 3.047 158 H HA -0.150 4.406 4.556 0.000 0.000 0.263 158 H C -0.563 174.811 175.328 0.077 0.000 1.168 158 H CA 0.952 57.032 56.048 0.053 0.000 1.152 158 H CB -1.605 28.184 29.762 0.046 0.000 1.278 158 H HN 0.482 nan 8.280 nan 0.000 0.339 159 S N -0.738 115.044 115.700 0.136 0.000 2.617 159 S HA 0.395 4.865 4.470 0.000 0.000 0.269 159 S C -0.058 174.634 174.600 0.153 0.000 1.292 159 S CA -0.450 57.832 58.200 0.136 0.000 1.010 159 S CB 1.428 64.681 63.200 0.090 0.000 0.944 159 S HN 0.356 nan 8.310 nan 0.000 0.536 160 Y N 1.936 122.260 120.300 0.040 0.000 2.402 160 Y HA 0.402 4.952 4.550 0.000 0.000 0.325 160 Y C -1.123 174.773 175.900 -0.008 0.000 1.009 160 Y CA -0.797 57.303 58.100 -0.000 0.000 1.278 160 Y CB 0.475 38.882 38.460 -0.088 0.000 1.105 160 Y HN 0.405 nan 8.280 nan 0.000 0.476 161 I N 5.617 126.219 120.570 0.054 0.000 2.304 161 I HA 0.205 4.375 4.170 0.000 0.000 0.291 161 I C 0.620 176.818 176.117 0.135 0.000 1.018 161 I CA -0.421 60.947 61.300 0.113 0.000 1.260 161 I CB 0.202 38.232 38.000 0.051 0.000 1.390 161 I HN 0.614 nan 8.210 nan 0.000 0.475 162 H N 6.654 125.880 119.070 0.260 0.000 2.639 162 H HA 0.230 4.786 4.556 0.000 0.000 0.373 162 H C -2.022 173.404 175.328 0.164 0.000 1.372 162 H CA -1.064 55.138 56.048 0.256 0.000 1.448 162 H CB 0.563 30.443 29.762 0.196 0.000 1.544 162 H HN 0.246 nan 8.280 nan 0.000 0.615 163 P HA -0.020 nan 4.420 nan 0.000 0.269 163 P C -0.253 177.123 177.300 0.128 0.000 1.215 163 P CA 0.101 63.302 63.100 0.169 0.000 0.780 163 P CB 0.502 32.297 31.700 0.160 0.000 0.898 164 R N -1.382 119.169 120.500 0.085 0.000 3.336 164 R HA -0.116 4.224 4.340 0.000 0.000 0.260 164 R C -0.928 175.412 176.300 0.067 0.000 1.032 164 R CA 0.210 56.348 56.100 0.064 0.000 0.693 164 R CB -3.153 27.180 30.300 0.055 0.000 1.134 164 R HN 0.258 nan 8.270 nan 0.000 0.433 165 V N 0.490 120.448 119.914 0.074 0.000 2.472 165 V HA 0.435 4.555 4.120 0.000 0.000 0.290 165 V C 0.724 176.848 176.094 0.051 0.000 1.037 165 V CA -0.842 61.500 62.300 0.070 0.000 0.908 165 V CB 2.362 34.241 31.823 0.092 0.000 0.985 165 V HN 0.072 nan 8.190 nan 0.000 0.454 166 V N 6.466 126.408 119.914 0.046 0.000 2.328 166 V HA 0.448 4.568 4.120 0.000 0.000 0.278 166 V C -0.116 176.002 176.094 0.041 0.000 1.021 166 V CA -0.264 62.059 62.300 0.039 0.000 0.838 166 V CB 1.266 33.110 31.823 0.035 0.000 0.999 166 V HN 0.638 nan 8.190 nan 0.000 0.447 167 I N 5.957 126.551 120.570 0.039 0.000 2.312 167 I HA 0.453 4.623 4.170 0.000 0.000 0.290 167 I C 0.810 176.952 176.117 0.042 0.000 1.008 167 I CA -0.335 60.989 61.300 0.041 0.000 1.226 167 I CB 0.988 39.012 38.000 0.040 0.000 1.371 167 I HN 0.545 nan 8.210 nan 0.000 0.468 168 R N 3.623 124.151 120.500 0.047 0.000 2.584 168 R HA 0.286 4.626 4.340 0.000 0.000 0.253 168 R C -0.165 176.172 176.300 0.062 0.000 1.251 168 R CA -0.839 55.292 56.100 0.053 0.000 1.129 168 R CB 0.534 30.866 30.300 0.055 0.000 1.239 168 R HN 0.483 nan 8.270 nan 0.000 0.595 169 E N 1.071 121.315 120.200 0.073 0.000 2.436 169 E HA -0.013 4.337 4.350 0.000 0.000 0.262 169 E C -0.413 176.240 176.600 0.089 0.000 1.063 169 E CA 0.093 56.550 56.400 0.096 0.000 0.944 169 E CB 0.172 29.934 29.700 0.103 0.000 0.950 169 E HN 0.292 nan 8.360 nan 0.000 0.444 170 R N -0.706 119.861 120.500 0.111 0.000 3.225 170 R HA -0.162 4.178 4.340 0.000 0.000 0.245 170 R C -1.157 175.172 176.300 0.049 0.000 0.928 170 R CA 0.191 56.339 56.100 0.079 0.000 0.632 170 R CB -1.792 28.534 30.300 0.043 0.000 1.038 170 R HN 0.255 nan 8.270 nan 0.000 0.461 171 V N 0.440 120.386 119.914 0.053 0.000 2.513 171 V HA 0.328 4.448 4.120 0.000 0.000 0.299 171 V C 0.381 176.492 176.094 0.029 0.000 1.035 171 V CA -0.491 61.829 62.300 0.033 0.000 0.889 171 V CB 1.989 33.835 31.823 0.039 0.000 0.988 171 V HN 0.305 nan 8.190 nan 0.000 0.440 172 S N 5.991 121.695 115.700 0.007 0.000 2.461 172 S HA 0.562 5.032 4.470 0.000 0.000 0.322 172 S C -0.634 173.973 174.600 0.013 0.000 1.063 172 S CA -0.649 57.555 58.200 0.007 0.000 1.120 172 S CB 0.040 63.225 63.200 -0.025 0.000 0.968 172 S HN 0.476 nan 8.310 nan 0.000 0.467 173 I N 5.105 125.693 120.570 0.029 0.000 2.315 173 I HA 0.347 4.517 4.170 0.000 0.000 0.291 173 I C 1.401 177.540 176.117 0.036 0.000 1.006 173 I CA -0.324 60.996 61.300 0.033 0.000 1.265 173 I CB 0.535 38.560 38.000 0.042 0.000 1.387 173 I HN 0.756 nan 8.210 nan 0.000 0.475 174 G N 6.706 115.524 108.800 0.029 0.000 2.486 174 G HA2 0.186 4.146 3.960 0.000 0.000 0.272 174 G HA3 0.186 4.146 3.960 0.000 0.000 0.272 174 G C 0.084 175.013 174.900 0.049 0.000 1.426 174 G CA -0.564 44.556 45.100 0.032 0.000 1.058 174 G HN 0.544 nan 8.290 nan 0.000 0.531 175 K N 0.541 120.971 120.400 0.051 0.000 2.237 175 K HA 0.188 4.508 4.320 0.000 0.000 0.270 175 K C 0.474 177.119 176.600 0.076 0.000 1.015 175 K CA -0.265 56.065 56.287 0.072 0.000 0.949 175 K CB 0.766 33.309 32.500 0.071 0.000 0.976 175 K HN 0.677 nan 8.250 nan 0.000 0.472 176 R N -1.368 119.197 120.500 0.109 0.000 3.266 176 R HA -0.183 4.157 4.340 0.000 0.000 0.245 176 R C -0.810 175.543 176.300 0.088 0.000 0.941 176 R CA 0.045 56.210 56.100 0.109 0.000 0.638 176 R CB -2.616 27.729 30.300 0.074 0.000 1.019 176 R HN 0.146 nan 8.270 nan 0.000 0.462 177 V N 2.011 121.980 119.914 0.092 0.000 2.546 177 V HA 0.354 4.474 4.120 0.000 0.000 0.284 177 V C 1.035 177.201 176.094 0.120 0.000 1.050 177 V CA -0.316 62.035 62.300 0.085 0.000 0.981 177 V CB 1.430 33.295 31.823 0.070 0.000 0.990 177 V HN 0.275 nan 8.190 nan 0.000 0.474 178 I N 5.959 126.598 120.570 0.115 0.000 2.354 178 I HA 0.490 4.660 4.170 0.000 0.000 0.292 178 I C -0.426 175.792 176.117 0.168 0.000 0.989 178 I CA -0.167 61.230 61.300 0.160 0.000 1.188 178 I CB 1.427 39.499 38.000 0.120 0.000 1.342 178 I HN 0.394 nan 8.210 nan 0.000 0.457 179 I N 5.848 126.558 120.570 0.234 0.000 2.418 179 I HA 0.277 4.447 4.170 0.000 0.000 0.287 179 I C -0.106 176.197 176.117 0.309 0.000 1.008 179 I CA -0.805 60.617 61.300 0.204 0.000 1.104 179 I CB 1.405 39.493 38.000 0.147 0.000 1.264 179 I HN 0.503 nan 8.210 nan 0.000 0.438 180 Q N 6.062 125.964 119.800 0.171 0.000 2.382 180 Q HA 0.359 4.699 4.340 0.000 0.000 0.229 180 Q C -2.327 173.718 176.000 0.074 0.000 1.006 180 Q CA -1.687 54.137 55.803 0.035 0.000 0.916 180 Q CB 0.415 29.111 28.738 -0.069 0.000 1.235 180 Q HN 0.270 nan 8.270 nan 0.000 0.512 181 P HA 0.030 nan 4.420 nan 0.000 0.268 181 P C 0.495 177.824 177.300 0.048 0.000 1.205 181 P CA 0.953 64.099 63.100 0.076 0.000 0.771 181 P CB 0.349 32.078 31.700 0.047 0.000 0.858 182 G N 1.365 110.200 108.800 0.058 0.000 2.217 182 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 182 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 182 G C 0.502 175.425 174.900 0.038 0.000 0.990 182 G CA 0.016 45.140 45.100 0.040 0.000 0.627 182 G HN 0.846 nan 8.290 nan 0.000 0.522 183 A N -0.422 122.425 122.820 0.046 0.000 2.507 183 A HA 0.546 4.866 4.320 0.000 0.000 0.235 183 A C 0.388 177.996 177.584 0.040 0.000 1.070 183 A CA 1.081 53.143 52.037 0.041 0.000 0.768 183 A CB 0.698 19.729 19.000 0.051 0.000 1.011 183 A HN 1.286 nan 8.150 nan 0.000 0.502 184 V N 3.977 123.911 119.914 0.033 0.000 2.447 184 V HA 0.291 4.412 4.120 0.000 0.000 0.292 184 V C -0.707 175.407 176.094 0.033 0.000 1.021 184 V CA -0.415 61.905 62.300 0.034 0.000 0.850 184 V CB 1.271 33.112 31.823 0.029 0.000 1.005 184 V HN 0.659 nan 8.190 nan 0.000 0.426 185 I N 3.806 124.398 120.570 0.037 0.000 2.330 185 I HA 0.615 4.785 4.170 0.000 0.000 0.289 185 I C 1.051 177.192 176.117 0.040 0.000 1.001 185 I CA -0.105 61.217 61.300 0.036 0.000 1.193 185 I CB 0.660 38.682 38.000 0.038 0.000 1.345 185 I HN 0.900 nan 8.210 nan 0.000 0.461 186 G N 4.435 113.260 108.800 0.041 0.000 2.207 186 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 186 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 186 G C 0.198 175.127 174.900 0.049 0.000 1.053 186 G CA 0.119 45.248 45.100 0.049 0.000 0.764 186 G HN 0.748 nan 8.290 nan 0.000 0.495 187 S N -1.227 114.498 115.700 0.041 0.000 2.600 187 S HA 0.487 4.957 4.470 0.000 0.000 0.265 187 S C 1.072 175.684 174.600 0.020 0.000 1.325 187 S CA -0.119 58.102 58.200 0.036 0.000 1.002 187 S CB 1.741 64.961 63.200 0.033 0.000 0.921 187 S HN 1.285 nan 8.310 nan 0.000 0.554 188 C N 2.563 121.862 119.300 -0.000 0.000 2.632 188 C HA 0.571 5.031 4.460 0.000 0.000 0.415 188 C C 1.384 176.225 174.990 -0.248 0.000 1.332 188 C CA -0.124 58.823 59.018 -0.119 0.000 1.874 188 C CB -1.497 26.209 27.740 -0.057 0.000 2.596 188 C HN 0.987 nan 8.230 nan 0.000 0.590 189 G N 4.223 112.700 108.800 -0.538 0.000 2.554 189 G HA2 0.215 4.176 3.960 0.000 0.000 0.238 189 G HA3 0.215 4.176 3.960 0.000 0.000 0.238 189 G C -0.345 174.288 174.900 -0.446 0.000 1.259 189 G CA -0.371 44.497 45.100 -0.387 0.000 0.843 189 G HN 0.808 nan 8.290 nan 0.000 0.582 190 F N 2.344 122.170 119.950 -0.206 0.000 2.661 190 F HA 0.491 5.018 4.527 0.000 0.000 0.356 190 F C 0.826 176.484 175.800 -0.237 0.000 1.244 190 F CA -0.630 57.280 58.000 -0.149 0.000 1.290 190 F CB -0.104 38.935 39.000 0.066 0.000 1.677 190 F HN 0.426 nan 8.300 nan 0.000 0.649 191 G N 2.951 111.309 108.800 -0.737 0.000 2.643 191 G HA2 0.518 4.478 3.960 0.000 0.000 0.305 191 G HA3 0.518 4.478 3.960 0.000 0.000 0.305 191 G C -2.048 172.351 174.900 -0.836 0.000 1.387 191 G CA -0.405 44.361 45.100 -0.557 0.000 0.982 191 G HN 0.306 nan 8.290 nan 0.000 0.501 192 Y N 0.276 120.481 120.300 -0.159 0.000 2.581 192 Y HA 0.516 5.066 4.550 0.000 0.000 0.345 192 Y C -0.077 175.808 175.900 -0.025 0.000 1.036 192 Y CA -1.073 56.968 58.100 -0.097 0.000 1.042 192 Y CB 2.640 41.023 38.460 -0.129 0.000 1.289 192 Y HN 0.374 nan 8.280 nan 0.000 0.471 193 V N 2.105 122.126 119.914 0.179 0.000 2.364 193 V HA 0.243 4.363 4.120 0.000 0.000 0.272 193 V C -0.183 175.993 176.094 0.136 0.000 1.036 193 V CA -0.606 61.763 62.300 0.115 0.000 0.880 193 V CB 0.873 32.738 31.823 0.070 0.000 0.991 193 V HN 0.810 nan 8.190 nan 0.000 0.460 194 T N 4.573 119.198 114.554 0.118 0.000 2.884 194 T HA 0.355 4.705 4.350 0.000 0.000 0.298 194 T C 0.543 175.246 174.700 0.005 0.000 0.998 194 T CA -0.186 61.954 62.100 0.067 0.000 1.124 194 T CB 1.101 70.021 68.868 0.087 0.000 0.931 194 T HN 0.900 nan 8.240 nan 0.000 0.531 195 S N 1.889 117.567 115.700 -0.038 0.000 2.718 195 S HA 0.681 5.151 4.470 0.000 0.000 0.292 195 S C 1.898 176.461 174.600 -0.062 0.000 1.125 195 S CA -0.338 57.850 58.200 -0.021 0.000 1.013 195 S CB 0.609 63.820 63.200 0.019 0.000 1.192 195 S HN 0.684 nan 8.310 nan 0.000 0.535 196 A N -0.030 122.744 122.820 -0.077 0.000 1.940 196 A HA 0.114 4.434 4.320 0.000 0.000 0.219 196 A C 1.030 178.322 177.584 -0.487 0.000 1.176 196 A CA 1.211 53.071 52.037 -0.296 0.000 0.631 196 A CB -0.979 17.802 19.000 -0.364 0.000 0.814 196 A HN 0.721 nan 8.150 nan 0.000 0.446 197 F N -0.598 119.319 119.950 -0.056 0.000 2.923 197 F HA 0.446 4.973 4.527 0.000 0.000 0.314 197 F C 1.486 177.229 175.800 -0.096 0.000 1.196 197 F CA 0.207 58.170 58.000 -0.060 0.000 1.320 197 F CB 0.184 39.155 39.000 -0.049 0.000 0.953 197 F HN 0.282 nan 8.300 nan 0.000 0.505 198 G N 0.683 109.462 108.800 -0.035 0.000 2.203 198 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 198 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 198 G C 0.076 174.757 174.900 -0.364 0.000 1.012 198 G CA -0.093 44.929 45.100 -0.129 0.000 0.749 198 G HN 0.455 nan 8.290 nan 0.000 0.512 199 Q N 0.081 119.705 119.800 -0.293 0.000 2.245 199 Q HA 0.505 4.845 4.340 0.000 0.000 0.256 199 Q C -0.385 175.373 176.000 -0.404 0.000 0.942 199 Q CA -0.743 54.839 55.803 -0.368 0.000 0.896 199 Q CB 1.273 29.951 28.738 -0.100 0.000 1.272 199 Q HN 0.577 nan 8.270 nan 0.000 0.442 200 H N 1.620 120.670 119.070 -0.032 0.000 2.504 200 H HA 0.344 4.900 4.556 0.000 0.000 0.322 200 H C -0.750 174.580 175.328 0.004 0.000 1.055 200 H CA -0.749 55.264 56.048 -0.058 0.000 1.231 200 H CB 1.023 30.632 29.762 -0.255 0.000 1.417 200 H HN 0.180 nan 8.280 nan 0.000 0.472 201 K N 1.887 122.414 120.400 0.211 0.000 2.213 201 K HA 0.139 4.459 4.320 0.000 0.000 0.270 201 K C -0.223 176.593 176.600 0.360 0.000 1.002 201 K CA -0.693 55.725 56.287 0.218 0.000 0.868 201 K CB 0.465 33.047 32.500 0.135 0.000 1.093 201 K HN 0.552 nan 8.250 nan 0.000 0.454 202 H N 2.266 121.502 119.070 0.277 0.000 3.001 202 H HA 0.108 4.665 4.556 0.000 0.000 0.334 202 H C -0.759 174.638 175.328 0.116 0.000 1.034 202 H CA 0.652 56.857 56.048 0.262 0.000 1.420 202 H CB 0.262 30.140 29.762 0.193 0.000 1.405 202 H HN 0.388 nan 8.280 nan 0.000 0.593 203 L N 5.705 126.608 121.223 -0.533 0.000 2.343 203 L HA 0.294 4.634 4.340 0.000 0.000 0.278 203 L C 0.071 176.684 176.870 -0.429 0.000 0.996 203 L CA -0.824 53.808 54.840 -0.347 0.000 0.831 203 L CB 1.442 43.366 42.059 -0.226 0.000 1.232 203 L HN 0.588 nan 8.230 nan 0.000 0.413 204 K N 2.401 122.697 120.400 -0.174 0.000 2.436 204 K HA 0.088 4.408 4.320 0.000 0.000 0.282 204 K C -0.643 175.981 176.600 0.040 0.000 1.044 204 K CA -0.098 56.197 56.287 0.012 0.000 1.028 204 K CB 0.168 32.720 32.500 0.086 0.000 0.919 204 K HN 0.372 nan 8.250 nan 0.000 0.474 205 H N 2.977 121.990 119.070 -0.094 0.000 2.620 205 H HA 0.138 4.694 4.556 0.000 0.000 0.313 205 H C 0.484 175.817 175.328 0.007 0.000 1.075 205 H CA -0.118 55.896 56.048 -0.056 0.000 1.397 205 H CB 0.655 30.370 29.762 -0.078 0.000 1.446 205 H HN 0.440 nan 8.280 nan 0.000 0.493 206 L N 2.324 123.595 121.223 0.080 0.000 3.135 206 L HA 0.306 4.646 4.340 0.000 0.000 0.279 206 L C 1.419 178.349 176.870 0.100 0.000 1.200 206 L CA -0.135 54.752 54.840 0.080 0.000 1.016 206 L CB 0.624 42.714 42.059 0.052 0.000 1.391 206 L HN 0.660 nan 8.230 nan 0.000 0.588 207 G N 0.537 109.403 108.800 0.111 0.000 2.667 207 G HA2 0.215 4.175 3.960 0.000 0.000 0.250 207 G HA3 0.215 4.175 3.960 0.000 0.000 0.250 207 G C -0.232 174.759 174.900 0.153 0.000 1.212 207 G CA -0.285 44.904 45.100 0.149 0.000 0.874 207 G HN 0.060 nan 8.290 nan 0.000 0.561 208 K N -1.296 119.226 120.400 0.205 0.000 2.087 208 K HA 0.512 4.832 4.320 0.000 0.000 0.255 208 K C -0.515 176.115 176.600 0.050 0.000 0.988 208 K CA -0.562 55.758 56.287 0.055 0.000 0.915 208 K CB 1.962 34.379 32.500 -0.139 0.000 1.043 208 K HN 0.169 nan 8.250 nan 0.000 0.457 209 V N 3.191 123.117 119.914 0.019 0.000 2.417 209 V HA 0.377 4.497 4.120 0.000 0.000 0.291 209 V C -0.386 175.696 176.094 -0.020 0.000 1.024 209 V CA -0.731 61.577 62.300 0.014 0.000 0.861 209 V CB 1.066 32.905 31.823 0.027 0.000 0.985 209 V HN 0.563 nan 8.190 nan 0.000 0.436 210 I N 5.876 126.428 120.570 -0.030 0.000 2.354 210 I HA 0.431 4.601 4.170 0.000 0.000 0.286 210 I C -0.790 175.314 176.117 -0.022 0.000 1.007 210 I CA -0.372 60.901 61.300 -0.044 0.000 1.167 210 I CB 1.478 39.432 38.000 -0.077 0.000 1.320 210 I HN 0.327 nan 8.210 nan 0.000 0.458 211 I N 6.360 126.923 120.570 -0.012 0.000 2.328 211 I HA 0.342 4.512 4.170 0.000 0.000 0.287 211 I C 0.608 176.720 176.117 -0.008 0.000 1.012 211 I CA -0.375 60.921 61.300 -0.006 0.000 1.195 211 I CB 0.888 38.894 38.000 0.009 0.000 1.350 211 I HN 0.637 nan 8.210 nan 0.000 0.464 212 E N 3.714 123.902 120.200 -0.021 0.000 2.405 212 E HA 0.115 4.465 4.350 0.000 0.000 0.253 212 E C -0.568 176.025 176.600 -0.013 0.000 1.257 212 E CA -0.734 55.653 56.400 -0.023 0.000 0.960 212 E CB 0.818 30.491 29.700 -0.045 0.000 1.077 212 E HN 0.395 nan 8.360 nan 0.000 0.512 213 D N 1.499 121.893 120.400 -0.009 0.000 2.472 213 D HA -0.042 4.598 4.640 0.000 0.000 0.237 213 D C -0.059 176.243 176.300 0.002 0.000 1.141 213 D CA 0.760 54.764 54.000 0.007 0.000 0.875 213 D CB 0.239 41.046 40.800 0.011 0.000 1.192 213 D HN 0.375 nan 8.370 nan 0.000 0.450 214 D N -0.805 119.609 120.400 0.022 0.000 3.079 214 D HA -0.166 4.474 4.640 0.000 0.000 0.214 214 D C -0.322 175.989 176.300 0.019 0.000 1.145 214 D CA 0.435 54.450 54.000 0.026 0.000 0.958 214 D CB -1.088 39.731 40.800 0.032 0.000 1.117 214 D HN 0.129 nan 8.370 nan 0.000 0.416 215 V N 0.988 120.909 119.914 0.011 0.000 2.614 215 V HA 0.139 4.259 4.120 0.000 0.000 0.291 215 V C 0.778 176.889 176.094 0.028 0.000 1.049 215 V CA 0.360 62.664 62.300 0.007 0.000 1.038 215 V CB 1.524 33.344 31.823 -0.005 0.000 0.980 215 V HN -0.005 nan 8.190 nan 0.000 0.481 216 E N 4.562 124.778 120.200 0.027 0.000 2.195 216 E HA 0.690 5.040 4.350 0.000 0.000 0.271 216 E C -1.242 175.377 176.600 0.031 0.000 0.923 216 E CA -0.640 55.783 56.400 0.039 0.000 0.790 216 E CB 2.588 32.309 29.700 0.034 0.000 1.155 216 E HN 0.497 nan 8.360 nan 0.000 0.402 217 I N 1.667 122.263 120.570 0.043 0.000 2.499 217 I HA 0.333 4.503 4.170 0.000 0.000 0.288 217 I C 0.489 176.626 176.117 0.033 0.000 1.048 217 I CA -0.508 60.812 61.300 0.034 0.000 1.062 217 I CB 2.021 40.044 38.000 0.038 0.000 1.238 217 I HN 0.583 nan 8.210 nan 0.000 0.426 218 G N 3.588 112.397 108.800 0.016 0.000 2.588 218 G HA2 0.609 4.569 3.960 0.000 0.000 0.278 218 G HA3 0.609 4.569 3.960 0.000 0.000 0.278 218 G C -0.258 174.643 174.900 0.002 0.000 1.307 218 G CA -0.476 44.626 45.100 0.002 0.000 1.016 218 G HN 0.763 nan 8.290 nan 0.000 0.503 219 A N -0.444 122.368 122.820 -0.013 0.000 2.401 219 A HA 0.461 4.781 4.320 0.000 0.000 0.259 219 A C 0.955 178.539 177.584 0.000 0.000 1.103 219 A CA 0.104 52.134 52.037 -0.010 0.000 0.789 219 A CB -0.067 18.917 19.000 -0.028 0.000 1.035 219 A HN 0.927 nan 8.150 nan 0.000 0.491 220 N N 0.007 118.713 118.700 0.009 0.000 2.800 220 N HA -0.133 4.608 4.740 0.000 0.000 0.250 220 N C 0.089 175.603 175.510 0.006 0.000 1.078 220 N CA 1.695 54.751 53.050 0.009 0.000 0.804 220 N CB -1.743 36.747 38.487 0.004 0.000 1.135 220 N HN 0.730 nan 8.380 nan 0.000 0.565 221 T N 0.823 115.382 114.554 0.008 0.000 2.913 221 T HA 0.407 4.757 4.350 0.000 0.000 0.297 221 T C 0.748 175.453 174.700 0.010 0.000 1.029 221 T CA 0.380 62.483 62.100 0.006 0.000 1.104 221 T CB 0.989 69.861 68.868 0.006 0.000 0.964 221 T HN 0.328 nan 8.240 nan 0.000 0.532 222 T N 0.893 115.449 114.554 0.004 0.000 2.841 222 T HA 0.701 5.051 4.350 0.000 0.000 0.285 222 T C -0.567 174.136 174.700 0.005 0.000 0.991 222 T CA -0.818 61.286 62.100 0.007 0.000 0.966 222 T CB 0.382 69.251 68.868 0.002 0.000 0.962 222 T HN 0.427 nan 8.240 nan 0.000 0.438 223 I N 2.997 123.575 120.570 0.013 0.000 2.410 223 I HA 0.348 4.518 4.170 0.000 0.000 0.286 223 I C -0.639 175.493 176.117 0.025 0.000 1.009 223 I CA -0.929 60.379 61.300 0.013 0.000 1.111 223 I CB 1.563 39.571 38.000 0.013 0.000 1.262 223 I HN 0.588 nan 8.210 nan 0.000 0.443 224 D N 5.949 126.367 120.400 0.029 0.000 2.283 224 D HA 0.242 4.882 4.640 0.000 0.000 0.248 224 D C 0.110 176.455 176.300 0.075 0.000 1.072 224 D CA -0.305 53.725 54.000 0.050 0.000 0.929 224 D CB 1.300 42.142 40.800 0.071 0.000 1.182 224 D HN 0.452 nan 8.370 nan 0.000 0.433 225 R N 0.441 120.995 120.500 0.091 0.000 2.536 225 R HA 0.629 4.969 4.340 0.000 0.000 0.279 225 R C 0.188 176.613 176.300 0.210 0.000 1.001 225 R CA -0.712 55.461 56.100 0.123 0.000 1.027 225 R CB 0.808 31.175 30.300 0.111 0.000 1.096 225 R HN 0.360 nan 8.270 nan 0.000 0.502 226 G N 1.295 110.196 108.800 0.168 0.000 2.562 226 G HA2 0.099 4.059 3.960 0.000 0.000 0.275 226 G HA3 0.099 4.059 3.960 0.000 0.000 0.275 226 G C 0.419 175.331 174.900 0.021 0.000 1.196 226 G CA -0.684 44.499 45.100 0.139 0.000 0.908 226 G HN 0.816 nan 8.290 nan 0.000 0.524 227 R N -0.301 120.037 120.500 -0.270 0.000 2.073 227 R HA -0.076 4.264 4.340 0.000 0.000 0.234 227 R C 1.615 177.878 176.300 -0.063 0.000 1.134 227 R CA 2.445 58.255 56.100 -0.482 0.000 0.952 227 R CB -0.185 29.829 30.300 -0.477 0.000 0.850 227 R HN 0.703 nan 8.270 nan 0.000 0.433 228 F N -3.216 116.651 119.950 -0.139 0.000 2.953 228 F HA 0.458 4.986 4.527 0.000 0.000 0.382 228 F C -0.180 175.561 175.800 -0.098 0.000 0.965 228 F CA -0.942 57.003 58.000 -0.092 0.000 1.081 228 F CB 0.167 39.106 39.000 -0.102 0.000 1.132 228 F HN -0.332 nan 8.300 nan 0.000 0.567 229 K N 0.970 121.040 120.400 -0.549 0.000 2.090 229 K HA 0.391 4.711 4.320 0.000 0.000 0.249 229 K C -0.800 175.663 176.600 -0.230 0.000 0.995 229 K CA -0.696 55.306 56.287 -0.475 0.000 0.914 229 K CB 0.687 32.860 32.500 -0.545 0.000 1.057 229 K HN 0.235 nan 8.250 nan 0.000 0.462 230 H N -0.656 118.368 119.070 -0.077 0.000 2.505 230 H HA 0.216 4.773 4.556 0.000 0.000 0.351 230 H C -0.461 174.842 175.328 -0.043 0.000 1.151 230 H CA -0.723 55.301 56.048 -0.040 0.000 1.339 230 H CB 1.318 31.066 29.762 -0.023 0.000 1.483 230 H HN 0.324 nan 8.280 nan 0.000 0.558 231 S N 1.470 117.240 115.700 0.117 0.000 2.525 231 S HA 0.483 4.953 4.470 0.000 0.000 0.290 231 S C -0.650 173.971 174.600 0.036 0.000 1.152 231 S CA -0.857 57.371 58.200 0.046 0.000 1.072 231 S CB 1.351 64.571 63.200 0.035 0.000 1.027 231 S HN 0.362 nan 8.310 nan 0.000 0.500 232 V N 2.135 122.053 119.914 0.007 0.000 2.760 232 V HA 0.513 4.633 4.120 0.000 0.000 0.309 232 V C -0.867 175.211 176.094 -0.026 0.000 1.077 232 V CA -0.836 61.460 62.300 -0.007 0.000 0.910 232 V CB 1.846 33.667 31.823 -0.004 0.000 1.008 232 V HN 0.630 nan 8.190 nan 0.000 0.424 233 V N 4.593 124.488 119.914 -0.031 0.000 2.326 233 V HA 0.508 4.628 4.120 0.000 0.000 0.281 233 V C 0.275 176.333 176.094 -0.060 0.000 1.015 233 V CA -0.728 61.545 62.300 -0.044 0.000 0.823 233 V CB 1.307 33.110 31.823 -0.033 0.000 1.009 233 V HN 0.794 nan 8.190 nan 0.000 0.436 234 R N 2.680 123.129 120.500 -0.085 0.000 2.637 234 R HA 0.270 4.610 4.340 0.000 0.000 0.269 234 R C 0.629 176.833 176.300 -0.159 0.000 1.089 234 R CA -0.497 55.536 56.100 -0.111 0.000 1.177 234 R CB 0.953 31.179 30.300 -0.123 0.000 1.091 234 R HN 0.956 nan 8.270 nan 0.000 0.540 235 E N -0.419 119.672 120.200 -0.182 0.000 2.437 235 E HA 0.075 4.425 4.350 0.000 0.000 0.263 235 E C 0.506 176.887 176.600 -0.364 0.000 1.030 235 E CA 0.482 56.763 56.400 -0.199 0.000 0.934 235 E CB 0.260 29.875 29.700 -0.141 0.000 0.943 235 E HN 0.723 nan 8.360 nan 0.000 0.444 236 G N 2.592 111.275 108.800 -0.196 0.000 2.304 236 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 236 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 236 G C 0.231 175.108 174.900 -0.038 0.000 1.014 236 G CA 0.272 45.321 45.100 -0.085 0.000 0.619 236 G HN 0.640 nan 8.290 nan 0.000 0.525 237 S N 1.982 117.617 115.700 -0.108 0.000 2.549 237 S HA 0.472 4.942 4.470 0.000 0.000 0.286 237 S C 0.188 174.777 174.600 -0.019 0.000 1.314 237 S CA 0.172 58.335 58.200 -0.062 0.000 1.062 237 S CB 1.068 64.218 63.200 -0.083 0.000 0.865 237 S HN 0.396 nan 8.310 nan 0.000 0.498 238 K N 2.937 123.335 120.400 -0.003 0.000 2.323 238 K HA 0.536 4.856 4.320 0.000 0.000 0.259 238 K C -0.787 175.814 176.600 0.002 0.000 0.947 238 K CA -0.227 56.064 56.287 0.007 0.000 0.819 238 K CB 1.505 34.016 32.500 0.017 0.000 1.109 238 K HN 0.491 nan 8.250 nan 0.000 0.429 239 I N 1.527 122.099 120.570 0.003 0.000 2.465 239 I HA 0.190 4.360 4.170 0.000 0.000 0.291 239 I C 0.336 176.454 176.117 0.003 0.000 1.014 239 I CA -0.758 60.542 61.300 0.000 0.000 1.093 239 I CB 1.887 39.885 38.000 -0.003 0.000 1.267 239 I HN 0.468 nan 8.210 nan 0.000 0.431 240 D N 3.779 124.179 120.400 0.000 0.000 2.469 240 D HA 0.228 4.868 4.640 0.000 0.000 0.278 240 D C -0.191 176.107 176.300 -0.003 0.000 1.231 240 D CA -0.257 53.742 54.000 -0.001 0.000 1.075 240 D CB 0.696 41.496 40.800 -0.000 0.000 1.121 240 D HN 0.309 nan 8.370 nan 0.000 0.571 241 N N 0.318 119.014 118.700 -0.005 0.000 2.508 241 N HA 0.129 4.869 4.740 0.000 0.000 0.264 241 N C 0.035 175.542 175.510 -0.005 0.000 1.216 241 N CA -0.233 52.813 53.050 -0.007 0.000 0.943 241 N CB 0.460 38.941 38.487 -0.009 0.000 1.113 241 N HN 0.317 nan 8.380 nan 0.000 0.447 242 L N -0.149 121.071 121.223 -0.005 0.000 4.040 242 L HA -0.188 4.152 4.340 0.000 0.000 0.410 242 L C -0.748 176.116 176.870 -0.010 0.000 1.187 242 L CA 0.568 55.404 54.840 -0.007 0.000 0.956 242 L CB -2.215 39.840 42.059 -0.007 0.000 2.022 242 L HN 0.318 nan 8.230 nan 0.000 0.897 243 V N 0.145 120.054 119.914 -0.009 0.000 2.546 243 V HA 0.419 4.540 4.120 0.000 0.000 0.284 243 V C 0.748 176.833 176.094 -0.015 0.000 1.050 243 V CA -0.359 61.934 62.300 -0.012 0.000 0.981 243 V CB 1.741 33.558 31.823 -0.010 0.000 0.990 243 V HN 0.428 nan 8.190 nan 0.000 0.474 244 Q N 4.900 124.687 119.800 -0.022 0.000 2.314 244 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 244 Q C -1.216 174.766 176.000 -0.030 0.000 0.951 244 Q CA -0.132 55.655 55.803 -0.027 0.000 0.909 244 Q CB 1.122 29.837 28.738 -0.038 0.000 1.236 244 Q HN 0.560 nan 8.270 nan 0.000 0.444 245 I N 4.019 124.574 120.570 -0.026 0.000 2.354 245 I HA 0.522 4.692 4.170 0.000 0.000 0.286 245 I C 0.046 176.142 176.117 -0.035 0.000 1.007 245 I CA -0.560 60.719 61.300 -0.035 0.000 1.167 245 I CB 0.550 38.534 38.000 -0.026 0.000 1.320 245 I HN 0.832 nan 8.210 nan 0.000 0.458 246 A N 7.003 129.783 122.820 -0.066 0.000 2.259 246 A HA 0.343 4.663 4.320 0.000 0.000 0.278 246 A C 0.479 178.002 177.584 -0.102 0.000 1.107 246 A CA -0.387 51.606 52.037 -0.073 0.000 0.828 246 A CB 0.126 19.045 19.000 -0.135 0.000 1.111 246 A HN 0.807 nan 8.150 nan 0.000 0.498 247 H N -0.642 118.425 119.070 -0.006 0.000 3.001 247 H HA 0.057 4.613 4.556 0.000 0.000 0.334 247 H C 0.169 175.476 175.328 -0.036 0.000 1.034 247 H CA 1.121 57.171 56.048 0.004 0.000 1.420 247 H CB 0.271 30.067 29.762 0.057 0.000 1.405 247 H HN 0.810 nan 8.280 nan 0.000 0.593 248 Q N 0.482 120.292 119.800 0.016 0.000 2.481 248 Q HA -0.170 4.170 4.340 0.000 0.000 0.258 248 Q C -0.988 174.937 176.000 -0.125 0.000 0.961 248 Q CA 0.594 56.367 55.803 -0.049 0.000 1.121 248 Q CB -0.810 27.912 28.738 -0.027 0.000 1.503 248 Q HN 0.584 nan 8.270 nan 0.000 0.544 249 V N 1.214 121.052 119.914 -0.127 0.000 2.686 249 V HA 0.160 4.280 4.120 0.000 0.000 0.295 249 V C 0.405 176.454 176.094 -0.075 0.000 1.055 249 V CA 0.596 62.823 62.300 -0.121 0.000 1.050 249 V CB 1.520 33.274 31.823 -0.115 0.000 0.984 249 V HN 0.236 nan 8.190 nan 0.000 0.482 250 E N 3.271 123.427 120.200 -0.074 0.000 2.185 250 E HA 0.505 4.855 4.350 0.000 0.000 0.261 250 E C -1.681 174.883 176.600 -0.059 0.000 0.879 250 E CA -0.527 55.839 56.400 -0.055 0.000 0.756 250 E CB 1.901 31.572 29.700 -0.049 0.000 1.152 250 E HN 0.475 nan 8.360 nan 0.000 0.416 251 V N 4.081 123.960 119.914 -0.058 0.000 2.370 251 V HA 0.410 4.530 4.120 0.000 0.000 0.283 251 V C 1.009 177.055 176.094 -0.080 0.000 1.023 251 V CA -0.522 61.739 62.300 -0.065 0.000 0.857 251 V CB 1.195 32.982 31.823 -0.060 0.000 0.985 251 V HN 0.794 nan 8.190 nan 0.000 0.443 252 G N 4.142 112.889 108.800 -0.088 0.000 2.716 252 G HA2 0.271 4.231 3.960 0.000 0.000 0.251 252 G HA3 0.271 4.231 3.960 0.000 0.000 0.251 252 G C 0.052 174.848 174.900 -0.173 0.000 1.224 252 G CA -0.444 44.588 45.100 -0.114 0.000 0.891 252 G HN 0.853 nan 8.290 nan 0.000 0.561 253 Q N -0.874 118.785 119.800 -0.235 0.000 2.340 253 Q HA 0.190 4.530 4.340 0.000 0.000 0.249 253 Q C -0.384 175.330 176.000 -0.476 0.000 0.957 253 Q CA -0.529 55.032 55.803 -0.403 0.000 0.882 253 Q CB 0.500 28.962 28.738 -0.461 0.000 1.235 253 Q HN 0.728 nan 8.270 nan 0.000 0.439 254 H N -0.890 118.036 119.070 -0.240 0.000 2.713 254 H HA -0.121 4.435 4.556 0.000 0.000 0.311 254 H C -0.927 174.276 175.328 -0.209 0.000 1.175 254 H CA 0.928 56.832 56.048 -0.241 0.000 1.143 254 H CB -1.910 27.650 29.762 -0.336 0.000 1.434 254 H HN 0.620 nan 8.280 nan 0.000 0.418 255 S N 0.382 116.027 115.700 -0.092 0.000 2.651 255 S HA 0.736 5.206 4.470 0.000 0.000 0.291 255 S C 0.865 175.455 174.600 -0.017 0.000 1.141 255 S CA -0.827 57.340 58.200 -0.054 0.000 1.027 255 S CB 2.088 65.242 63.200 -0.076 0.000 1.043 255 S HN 0.240 nan 8.310 nan 0.000 0.530 256 M N 2.523 122.123 119.600 0.001 0.000 2.326 256 M HA 0.526 5.006 4.480 0.000 0.000 0.306 256 M C -1.414 174.888 176.300 0.003 0.000 1.054 256 M CA -0.263 55.041 55.300 0.008 0.000 0.922 256 M CB 1.467 34.080 32.600 0.023 0.000 1.632 256 M HN 0.417 nan 8.290 nan 0.000 0.436 257 I N 3.138 123.707 120.570 -0.001 0.000 2.411 257 I HA 0.418 4.588 4.170 0.000 0.000 0.284 257 I C -0.209 175.908 176.117 0.000 0.000 1.012 257 I CA -0.933 60.365 61.300 -0.003 0.000 1.119 257 I CB 1.720 39.713 38.000 -0.011 0.000 1.261 257 I HN 0.370 nan 8.210 nan 0.000 0.448 258 V N 4.473 124.389 119.914 0.003 0.000 3.083 258 V HA 0.431 4.551 4.120 0.000 0.000 0.306 258 V C 0.989 177.084 176.094 0.001 0.000 1.077 258 V CA -0.671 61.632 62.300 0.005 0.000 1.073 258 V CB 1.465 33.293 31.823 0.008 0.000 1.081 258 V HN 0.845 nan 8.190 nan 0.000 0.474 259 A N 1.591 124.412 122.820 0.001 0.000 2.531 259 A HA 0.286 4.606 4.320 0.000 0.000 0.236 259 A C 0.857 178.440 177.584 -0.002 0.000 1.062 259 A CA 0.522 52.558 52.037 -0.001 0.000 0.760 259 A CB -0.325 18.674 19.000 -0.001 0.000 0.995 259 A HN 1.056 nan 8.150 nan 0.000 0.501 260 Q N -1.645 118.152 119.800 -0.005 0.000 2.324 260 Q HA -0.258 4.083 4.340 0.000 0.000 0.200 260 Q C 0.586 176.581 176.000 -0.008 0.000 0.645 260 Q CA 0.766 56.565 55.803 -0.007 0.000 1.377 260 Q CB -2.262 26.473 28.738 -0.004 0.000 1.486 260 Q HN 1.422 nan 8.270 nan 0.000 0.796 261 A N 0.340 123.156 122.820 -0.007 0.000 2.346 261 A HA 0.676 4.997 4.320 0.000 0.000 0.252 261 A C 0.628 178.203 177.584 -0.016 0.000 1.089 261 A CA 0.649 52.680 52.037 -0.009 0.000 0.797 261 A CB 0.702 19.698 19.000 -0.006 0.000 1.047 261 A HN 0.417 nan 8.150 nan 0.000 0.494 262 G N -0.447 108.342 108.800 -0.019 0.000 2.753 262 G HA2 0.554 4.514 3.960 0.000 0.000 0.295 262 G HA3 0.554 4.514 3.960 0.000 0.000 0.295 262 G C -1.184 173.697 174.900 -0.033 0.000 1.437 262 G CA -0.486 44.597 45.100 -0.027 0.000 1.094 262 G HN 0.657 nan 8.290 nan 0.000 0.540 263 I N 1.674 122.218 120.570 -0.044 0.000 2.433 263 I HA 0.618 4.788 4.170 0.000 0.000 0.292 263 I C 0.721 176.792 176.117 -0.076 0.000 1.001 263 I CA -0.868 60.398 61.300 -0.057 0.000 1.119 263 I CB 2.140 40.101 38.000 -0.065 0.000 1.289 263 I HN 0.617 nan 8.210 nan 0.000 0.438 264 A N 3.965 126.737 122.820 -0.079 0.000 2.272 264 A HA 0.709 5.030 4.320 0.000 0.000 0.275 264 A C 0.620 178.080 177.584 -0.206 0.000 1.096 264 A CA -0.262 51.718 52.037 -0.096 0.000 0.822 264 A CB 0.225 19.201 19.000 -0.039 0.000 1.088 264 A HN 0.857 nan 8.150 nan 0.000 0.495 265 G N -0.691 107.917 108.800 -0.319 0.000 2.353 265 G HA2 0.412 4.372 3.960 0.000 0.000 0.239 265 G HA3 0.412 4.372 3.960 0.000 0.000 0.239 265 G C 0.584 175.123 174.900 -0.602 0.000 1.295 265 G CA 0.735 45.381 45.100 -0.756 0.000 0.884 265 G HN 1.674 nan 8.290 nan 0.000 0.537 266 S N -0.247 115.116 115.700 -0.561 0.000 3.482 266 S HA -0.180 4.290 4.470 0.000 0.000 0.294 266 S C 0.727 175.123 174.600 -0.340 0.000 1.244 266 S CA 1.129 59.039 58.200 -0.483 0.000 0.911 266 S CB -1.612 61.072 63.200 -0.860 0.000 1.070 266 S HN 0.998 nan 8.310 nan 0.000 0.614 267 T N 1.917 116.324 114.554 -0.244 0.000 2.837 267 T HA 0.417 4.767 4.350 0.000 0.000 0.285 267 T C -0.055 174.578 174.700 -0.112 0.000 0.984 267 T CA -0.304 61.709 62.100 -0.146 0.000 1.049 267 T CB 1.252 70.051 68.868 -0.115 0.000 0.947 267 T HN 0.208 nan 8.240 nan 0.000 0.472 268 K N 3.411 123.762 120.400 -0.081 0.000 2.265 268 K HA 0.501 4.821 4.320 0.000 0.000 0.267 268 K C -1.036 175.530 176.600 -0.057 0.000 0.994 268 K CA -0.644 55.604 56.287 -0.065 0.000 0.860 268 K CB 0.668 33.138 32.500 -0.051 0.000 1.099 268 K HN 0.420 nan 8.250 nan 0.000 0.448 269 I N 3.056 123.592 120.570 -0.058 0.000 2.359 269 I HA 0.236 4.406 4.170 0.000 0.000 0.294 269 I C 0.925 177.011 176.117 -0.052 0.000 0.987 269 I CA -0.054 61.214 61.300 -0.053 0.000 1.225 269 I CB 1.756 39.723 38.000 -0.054 0.000 1.366 269 I HN 0.708 nan 8.210 nan 0.000 0.466 270 G N 4.705 113.478 108.800 -0.044 0.000 2.570 270 G HA2 0.124 4.084 3.960 0.000 0.000 0.276 270 G HA3 0.124 4.084 3.960 0.000 0.000 0.276 270 G C -0.110 174.747 174.900 -0.072 0.000 1.346 270 G CA -0.594 44.481 45.100 -0.042 0.000 1.034 270 G HN 0.594 nan 8.290 nan 0.000 0.512 271 N N -0.498 118.155 118.700 -0.079 0.000 2.518 271 N HA 0.246 4.986 4.740 0.000 0.000 0.283 271 N C -0.363 175.039 175.510 -0.180 0.000 1.119 271 N CA -0.112 52.837 53.050 -0.168 0.000 0.983 271 N CB 0.649 39.064 38.487 -0.120 0.000 1.139 271 N HN 0.665 nan 8.380 nan 0.000 0.465 272 H N -2.440 116.539 119.070 -0.151 0.000 2.839 272 H HA -0.124 4.432 4.556 0.000 0.000 0.298 272 H C -0.714 174.530 175.328 -0.140 0.000 1.224 272 H CA 0.130 56.066 56.048 -0.186 0.000 1.144 272 H CB -1.719 27.757 29.762 -0.477 0.000 1.372 272 H HN 0.163 nan 8.280 nan 0.000 0.408 273 V N 1.236 121.142 119.914 -0.013 0.000 2.481 273 V HA 0.345 4.465 4.120 0.000 0.000 0.286 273 V C 0.899 177.009 176.094 0.025 0.000 1.042 273 V CA -0.387 61.921 62.300 0.014 0.000 0.928 273 V CB 1.511 33.328 31.823 -0.010 0.000 0.986 273 V HN 0.263 nan 8.190 nan 0.000 0.462 274 I N 5.698 126.294 120.570 0.044 0.000 2.378 274 I HA 0.463 4.633 4.170 0.000 0.000 0.291 274 I C -0.419 175.715 176.117 0.028 0.000 0.992 274 I CA -0.215 61.106 61.300 0.036 0.000 1.154 274 I CB 1.552 39.578 38.000 0.043 0.000 1.315 274 I HN 0.389 nan 8.210 nan 0.000 0.448 275 I N 5.604 126.183 120.570 0.016 0.000 2.328 275 I HA 0.387 4.557 4.170 0.000 0.000 0.287 275 I C 0.883 177.008 176.117 0.013 0.000 1.012 275 I CA -0.467 60.840 61.300 0.012 0.000 1.195 275 I CB 1.254 39.254 38.000 -0.000 0.000 1.350 275 I HN 0.629 nan 8.210 nan 0.000 0.464 276 G N 3.986 112.797 108.800 0.017 0.000 2.606 276 G HA2 0.412 4.372 3.960 0.000 0.000 0.252 276 G HA3 0.412 4.372 3.960 0.000 0.000 0.252 276 G C 0.373 175.280 174.900 0.012 0.000 1.206 276 G CA -0.380 44.729 45.100 0.015 0.000 0.861 276 G HN 0.741 nan 8.290 nan 0.000 0.561 277 G N -1.509 107.298 108.800 0.011 0.000 2.491 277 G HA2 0.386 4.346 3.960 0.000 0.000 0.242 277 G HA3 0.386 4.346 3.960 0.000 0.000 0.242 277 G C 0.503 175.408 174.900 0.009 0.000 1.266 277 G CA 0.254 45.359 45.100 0.008 0.000 0.844 277 G HN 0.852 nan 8.290 nan 0.000 0.571 278 Q N -1.621 118.182 119.800 0.005 0.000 2.348 278 Q HA -0.251 4.089 4.340 0.000 0.000 0.221 278 Q C 0.990 176.994 176.000 0.006 0.000 0.735 278 Q CA 0.650 56.455 55.803 0.004 0.000 1.351 278 Q CB -1.657 27.085 28.738 0.006 0.000 1.640 278 Q HN 1.030 nan 8.270 nan 0.000 0.667 279 A N 0.628 123.453 122.820 0.008 0.000 2.440 279 A HA 0.575 4.895 4.320 0.000 0.000 0.251 279 A C 0.716 178.300 177.584 -0.000 0.000 1.089 279 A CA 0.635 52.677 52.037 0.009 0.000 0.779 279 A CB 0.593 19.601 19.000 0.013 0.000 1.022 279 A HN 0.337 nan 8.150 nan 0.000 0.492 280 G N 0.771 109.571 108.800 -0.000 0.000 2.452 280 G HA2 0.592 4.552 3.960 0.000 0.000 0.324 280 G HA3 0.592 4.552 3.960 0.000 0.000 0.324 280 G C -0.758 174.136 174.900 -0.009 0.000 1.214 280 G CA -0.574 44.521 45.100 -0.008 0.000 0.947 280 G HN 0.690 nan 8.290 nan 0.000 0.478 281 I N 1.680 122.239 120.570 -0.018 0.000 2.465 281 I HA 0.284 4.454 4.170 0.000 0.000 0.291 281 I C 0.832 176.935 176.117 -0.023 0.000 1.014 281 I CA -0.842 60.444 61.300 -0.024 0.000 1.093 281 I CB 2.282 40.260 38.000 -0.036 0.000 1.267 281 I HN 0.579 nan 8.210 nan 0.000 0.431 282 T N 2.251 116.798 114.554 -0.012 0.000 2.748 282 T HA 0.322 4.672 4.350 0.000 0.000 0.304 282 T C 0.621 175.314 174.700 -0.012 0.000 1.041 282 T CA -0.614 61.487 62.100 0.002 0.000 1.033 282 T CB 0.818 69.700 68.868 0.022 0.000 0.995 282 T HN 0.716 nan 8.240 nan 0.000 0.536 283 G N -1.440 107.365 108.800 0.008 0.000 2.562 283 G HA2 0.413 4.373 3.960 0.000 0.000 0.275 283 G HA3 0.413 4.373 3.960 0.000 0.000 0.275 283 G C -0.332 174.598 174.900 0.050 0.000 1.196 283 G CA -0.760 44.316 45.100 -0.039 0.000 0.908 283 G HN 1.056 nan 8.290 nan 0.000 0.524 284 H N -2.682 116.365 119.070 -0.038 0.000 2.861 284 H HA -0.217 4.339 4.556 0.000 0.000 0.289 284 H C 0.530 175.843 175.328 -0.026 0.000 1.176 284 H CA 1.238 57.271 56.048 -0.026 0.000 1.146 284 H CB -1.980 27.777 29.762 -0.008 0.000 1.330 284 H HN 0.705 nan 8.280 nan 0.000 0.379 285 I N -4.129 116.456 120.570 0.025 0.000 3.170 285 I HA 0.656 4.826 4.170 0.000 0.000 0.312 285 I C -0.424 175.679 176.117 -0.023 0.000 1.085 285 I CA -1.212 60.092 61.300 0.007 0.000 0.999 285 I CB 2.434 40.432 38.000 -0.003 0.000 1.233 285 I HN 0.121 nan 8.210 nan 0.000 0.467 286 C N 4.263 123.548 119.300 -0.025 0.000 2.408 286 C HA 0.677 5.137 4.460 0.000 0.000 0.321 286 C C -0.433 174.528 174.990 -0.048 0.000 1.245 286 C CA -0.494 58.504 59.018 -0.033 0.000 1.523 286 C CB 0.775 28.502 27.740 -0.021 0.000 2.178 286 C HN 0.562 nan 8.230 nan 0.000 0.488 287 I N 5.623 126.161 120.570 -0.052 0.000 2.330 287 I HA 0.362 4.532 4.170 0.000 0.000 0.289 287 I C 0.974 177.067 176.117 -0.039 0.000 1.001 287 I CA -0.186 61.075 61.300 -0.064 0.000 1.193 287 I CB 0.550 38.509 38.000 -0.068 0.000 1.345 287 I HN 0.847 nan 8.210 nan 0.000 0.461 288 A N 5.800 128.602 122.820 -0.030 0.000 2.466 288 A HA 0.120 4.440 4.320 0.000 0.000 0.238 288 A C 0.260 177.861 177.584 0.029 0.000 1.074 288 A CA -0.279 51.765 52.037 0.011 0.000 0.774 288 A CB -0.028 18.992 19.000 0.034 0.000 1.015 288 A HN 0.704 nan 8.150 nan 0.000 0.498 289 D N 0.348 120.774 120.400 0.044 0.000 2.474 289 D HA 0.061 4.701 4.640 0.000 0.000 0.232 289 D C 0.554 176.922 176.300 0.114 0.000 1.177 289 D CA 1.412 55.434 54.000 0.037 0.000 0.876 289 D CB -0.162 40.687 40.800 0.082 0.000 1.208 289 D HN 0.735 nan 8.370 nan 0.000 0.464 290 H N -2.432 116.711 119.070 0.122 0.000 2.690 290 H HA -0.150 4.406 4.556 0.000 0.000 0.309 290 H C -0.516 174.874 175.328 0.105 0.000 1.138 290 H CA 0.039 56.150 56.048 0.104 0.000 1.142 290 H CB -1.285 28.513 29.762 0.060 0.000 1.410 290 H HN 0.010 nan 8.280 nan 0.000 0.409 291 V N 1.299 121.312 119.914 0.164 0.000 2.439 291 V HA 0.320 4.440 4.120 0.000 0.000 0.282 291 V C 0.786 176.970 176.094 0.149 0.000 1.039 291 V CA -0.414 61.993 62.300 0.178 0.000 0.913 291 V CB 1.588 33.460 31.823 0.083 0.000 0.983 291 V HN 0.217 nan 8.190 nan 0.000 0.460 292 I N 5.565 126.249 120.570 0.190 0.000 2.362 292 I HA 0.450 4.620 4.170 0.000 0.000 0.289 292 I C -0.177 176.030 176.117 0.150 0.000 0.994 292 I CA -0.187 61.189 61.300 0.126 0.000 1.158 292 I CB 1.620 39.667 38.000 0.077 0.000 1.315 292 I HN 0.484 nan 8.210 nan 0.000 0.451 293 M N 6.450 126.109 119.600 0.098 0.000 2.238 293 M HA 0.471 4.951 4.480 0.000 0.000 0.350 293 M C -0.178 176.156 176.300 0.057 0.000 1.138 293 M CA -0.085 55.271 55.300 0.094 0.000 1.040 293 M CB 1.541 34.175 32.600 0.056 0.000 1.639 293 M HN 0.489 nan 8.290 nan 0.000 0.451 294 M N 1.810 121.445 119.600 0.059 0.000 2.202 294 M HA 0.422 4.902 4.480 0.000 0.000 0.316 294 M C 0.414 176.735 176.300 0.035 0.000 1.138 294 M CA -0.406 54.912 55.300 0.030 0.000 1.151 294 M CB 0.931 33.550 32.600 0.033 0.000 1.422 294 M HN 0.791 nan 8.290 nan 0.000 0.471 295 A N 1.440 124.275 122.820 0.025 0.000 2.561 295 A HA 0.038 4.358 4.320 0.000 0.000 0.234 295 A C 0.501 178.103 177.584 0.031 0.000 1.055 295 A CA 0.187 52.239 52.037 0.024 0.000 0.756 295 A CB -0.120 18.892 19.000 0.021 0.000 0.986 295 A HN 0.959 nan 8.150 nan 0.000 0.505 296 Q N -0.486 119.330 119.800 0.026 0.000 2.460 296 Q HA -0.159 4.181 4.340 0.000 0.000 0.248 296 Q C 0.120 176.141 176.000 0.034 0.000 0.847 296 Q CA 1.090 56.909 55.803 0.026 0.000 1.214 296 Q CB -2.467 26.287 28.738 0.027 0.000 1.523 296 Q HN 0.904 nan 8.270 nan 0.000 0.602 297 T N 0.069 114.646 114.554 0.039 0.000 2.932 297 T HA 0.350 4.700 4.350 0.000 0.000 0.312 297 T C 0.736 175.456 174.700 0.033 0.000 1.071 297 T CA 0.503 62.631 62.100 0.048 0.000 1.128 297 T CB 1.035 69.939 68.868 0.060 0.000 0.984 297 T HN 0.379 nan 8.240 nan 0.000 0.549 298 G N 1.292 110.113 108.800 0.035 0.000 2.938 298 G HA2 0.516 4.476 3.960 0.000 0.000 0.308 298 G HA3 0.516 4.476 3.960 0.000 0.000 0.308 298 G C -0.699 174.212 174.900 0.020 0.000 1.422 298 G CA -0.487 44.627 45.100 0.024 0.000 1.071 298 G HN 0.670 nan 8.290 nan 0.000 0.530 299 V N 2.813 122.730 119.914 0.006 0.000 2.385 299 V HA 0.298 4.418 4.120 0.000 0.000 0.269 299 V C 1.376 177.467 176.094 -0.006 0.000 1.043 299 V CA 0.348 62.642 62.300 -0.009 0.000 0.906 299 V CB 0.785 32.587 31.823 -0.035 0.000 0.995 299 V HN 0.865 nan 8.190 nan 0.000 0.467 300 T N 1.728 116.281 114.554 -0.001 0.000 3.042 300 T HA 0.251 4.601 4.350 0.000 0.000 0.245 300 T C 0.591 175.293 174.700 0.003 0.000 1.029 300 T CA 0.051 62.156 62.100 0.007 0.000 1.120 300 T CB 0.319 69.195 68.868 0.015 0.000 0.917 300 T HN 0.498 nan 8.240 nan 0.000 0.467 301 K N 1.646 122.042 120.400 -0.006 0.000 2.259 301 K HA 0.620 4.940 4.320 0.000 0.000 0.249 301 K C -0.593 175.987 176.600 -0.033 0.000 0.942 301 K CA -0.714 55.568 56.287 -0.009 0.000 0.816 301 K CB 2.028 34.528 32.500 -0.000 0.000 1.155 301 K HN 0.012 nan 8.250 nan 0.000 0.428 302 S N 1.561 117.244 115.700 -0.028 0.000 2.599 302 S HA -0.041 4.429 4.470 0.000 0.000 0.303 302 S C 0.458 175.011 174.600 -0.079 0.000 1.267 302 S CA 0.083 58.256 58.200 -0.046 0.000 1.055 302 S CB -0.089 63.096 63.200 -0.024 0.000 0.790 302 S HN 0.334 nan 8.310 nan 0.000 0.500 303 I N 3.412 123.904 120.570 -0.130 0.000 2.297 303 I HA 0.103 4.274 4.170 0.000 0.000 0.291 303 I C 1.705 177.760 176.117 -0.102 0.000 1.033 303 I CA -0.222 60.952 61.300 -0.210 0.000 1.253 303 I CB 1.191 38.929 38.000 -0.438 0.000 1.396 303 I HN 0.800 nan 8.210 nan 0.000 0.476 304 T N 1.603 116.134 114.554 -0.040 0.000 3.009 304 T HA 0.025 4.375 4.350 0.000 0.000 0.258 304 T C 0.829 175.556 174.700 0.045 0.000 1.063 304 T CA 0.398 62.503 62.100 0.009 0.000 1.139 304 T CB 0.177 69.058 68.868 0.022 0.000 0.890 304 T HN 0.589 nan 8.240 nan 0.000 0.471 305 S N 1.977 117.731 115.700 0.089 0.000 2.568 305 S HA 0.744 5.214 4.470 0.000 0.000 0.302 305 S C -3.030 171.702 174.600 0.220 0.000 1.082 305 S CA -1.674 56.611 58.200 0.142 0.000 1.009 305 S CB 1.929 65.221 63.200 0.153 0.000 1.069 305 S HN 0.228 nan 8.310 nan 0.000 0.500 306 P HA 0.597 nan 4.420 nan 0.000 0.274 306 P C 0.486 177.935 177.300 0.248 0.000 1.246 306 P CA 0.320 63.556 63.100 0.228 0.000 0.795 306 P CB 0.313 32.114 31.700 0.168 0.000 1.006 307 G N -0.084 108.857 108.800 0.236 0.000 2.343 307 G HA2 0.044 4.004 3.960 0.000 0.000 0.465 307 G HA3 0.044 4.004 3.960 0.000 0.000 0.465 307 G C -1.390 173.562 174.900 0.086 0.000 1.282 307 G CA -0.853 44.300 45.100 0.089 0.000 0.996 307 G HN 0.455 nan 8.290 nan 0.000 0.521 308 I N 0.574 121.085 120.570 -0.098 0.000 2.396 308 I HA 0.591 4.761 4.170 0.000 0.000 0.292 308 I C -0.398 175.590 176.117 -0.215 0.000 0.999 308 I CA -0.523 60.745 61.300 -0.053 0.000 1.310 308 I CB 1.049 38.985 38.000 -0.107 0.000 1.404 308 I HN 0.460 nan 8.210 nan 0.000 0.496 309 Y N 3.138 123.475 120.300 0.063 0.000 2.545 309 Y HA 0.830 5.380 4.550 0.000 0.000 0.348 309 Y C 0.421 176.368 175.900 0.079 0.000 1.002 309 Y CA -0.913 57.237 58.100 0.084 0.000 1.039 309 Y CB 2.413 40.909 38.460 0.060 0.000 1.271 309 Y HN 0.600 nan 8.280 nan 0.000 0.467 310 G N -0.495 108.456 108.800 0.251 0.000 2.601 310 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 310 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 310 G C -0.649 174.341 174.900 0.150 0.000 1.456 310 G CA -0.139 45.066 45.100 0.176 0.000 0.804 310 G HN 1.301 nan 8.290 nan 0.000 0.499 311 G N -1.379 107.488 108.800 0.111 0.000 2.655 311 G HA2 0.537 4.497 3.960 0.000 0.000 0.680 311 G HA3 0.537 4.497 3.960 0.000 0.000 0.680 311 G C -0.223 174.718 174.900 0.069 0.000 1.302 311 G CA 0.373 45.524 45.100 0.085 0.000 0.872 311 G HN 2.448 nan 8.290 nan 0.000 0.540 312 A N 1.136 123.988 122.820 0.053 0.000 2.679 312 A HA 0.792 5.112 4.320 0.000 0.000 0.288 312 A C -1.563 176.043 177.584 0.037 0.000 1.160 312 A CA -0.238 51.824 52.037 0.042 0.000 0.763 312 A CB 0.929 19.949 19.000 0.034 0.000 1.270 312 A HN 1.179 nan 8.150 nan 0.000 0.417 313 P HA 0.582 nan 4.420 nan 0.000 0.277 313 P C 0.121 177.459 177.300 0.062 0.000 1.240 313 P CA -0.243 62.882 63.100 0.043 0.000 0.798 313 P CB 1.170 32.893 31.700 0.037 0.000 0.979 314 A N 3.432 126.291 122.820 0.067 0.000 2.520 314 A HA 0.338 4.658 4.320 0.000 0.000 0.245 314 A C 0.461 178.140 177.584 0.158 0.000 1.072 314 A CA -0.086 52.016 52.037 0.109 0.000 0.761 314 A CB -0.164 18.880 19.000 0.073 0.000 1.004 314 A HN 0.503 nan 8.150 nan 0.000 0.499 315 R N 2.083 122.710 120.500 0.212 0.000 2.836 315 R HA 0.509 4.849 4.340 0.000 0.000 0.269 315 R C -3.196 173.247 176.300 0.238 0.000 1.010 315 R CA -2.271 53.964 56.100 0.225 0.000 0.930 315 R CB 0.390 30.762 30.300 0.120 0.000 1.218 315 R HN 0.343 nan 8.270 nan 0.000 0.473 316 P HA -0.063 nan 4.420 nan 0.000 0.269 316 P C 0.420 177.697 177.300 -0.037 0.000 1.211 316 P CA 0.175 63.125 63.100 -0.249 0.000 0.781 316 P CB 0.328 31.887 31.700 -0.234 0.000 0.877 317 Y N 1.798 121.984 120.300 -0.190 0.000 2.053 317 Y HA -0.391 4.159 4.550 0.000 0.000 0.277 317 Y C 2.633 178.516 175.900 -0.028 0.000 1.159 317 Y CA 2.015 60.069 58.100 -0.077 0.000 1.125 317 Y CB -0.304 38.098 38.460 -0.097 0.000 0.969 317 Y HN 0.298 nan 8.280 nan 0.000 0.492 318 Q N 0.882 120.560 119.800 -0.202 0.000 2.112 318 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 318 Q C 2.078 178.007 176.000 -0.119 0.000 0.987 318 Q CA 2.411 58.071 55.803 -0.240 0.000 0.858 318 Q CB -0.515 28.139 28.738 -0.139 0.000 0.905 318 Q HN 0.674 nan 8.270 nan 0.000 0.420 319 E N -0.679 119.484 120.200 -0.062 0.000 2.107 319 E HA -0.134 4.216 4.350 0.000 0.000 0.191 319 E C 1.803 178.401 176.600 -0.003 0.000 0.982 319 E CA 1.243 57.631 56.400 -0.020 0.000 0.809 319 E CB -0.104 29.597 29.700 0.002 0.000 0.756 319 E HN 0.641 nan 8.360 nan 0.000 0.459 320 I N -1.016 119.564 120.570 0.017 0.000 2.277 320 I HA -0.169 4.001 4.170 0.000 0.000 0.243 320 I C 2.677 178.802 176.117 0.013 0.000 1.094 320 I CA 1.249 62.572 61.300 0.038 0.000 1.393 320 I CB -1.152 36.904 38.000 0.092 0.000 1.078 320 I HN 0.081 nan 8.210 nan 0.000 0.417 321 H N 2.685 121.673 119.070 -0.136 0.000 2.321 321 H HA -0.250 4.306 4.556 0.000 0.000 0.295 321 H C 2.409 177.661 175.328 -0.128 0.000 1.102 321 H CA 2.506 58.442 56.048 -0.187 0.000 1.266 321 H CB -0.099 29.378 29.762 -0.475 0.000 1.363 321 H HN 0.348 nan 8.280 nan 0.000 0.492 322 R N 0.534 121.006 120.500 -0.046 0.000 2.096 322 R HA -0.187 4.153 4.340 0.000 0.000 0.240 322 R C 2.670 178.920 176.300 -0.084 0.000 1.139 322 R CA 2.211 58.274 56.100 -0.062 0.000 0.952 322 R CB -0.322 29.965 30.300 -0.021 0.000 0.854 322 R HN 0.548 nan 8.270 nan 0.000 0.436 323 Q N 0.079 119.846 119.800 -0.056 0.000 2.172 323 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 323 Q C 1.934 177.903 176.000 -0.052 0.000 0.964 323 Q CA 1.194 56.973 55.803 -0.039 0.000 0.855 323 Q CB 0.192 28.922 28.738 -0.013 0.000 0.918 323 Q HN 0.279 nan 8.270 nan 0.000 0.444 324 V N 1.372 121.242 119.914 -0.073 0.000 2.343 324 V HA -0.276 3.845 4.120 0.000 0.000 0.247 324 V C 2.440 178.470 176.094 -0.107 0.000 1.051 324 V CA 1.886 64.137 62.300 -0.081 0.000 1.036 324 V CB -0.932 30.837 31.823 -0.089 0.000 0.654 324 V HN 0.548 nan 8.190 nan 0.000 0.451 325 A N -0.732 121.991 122.820 -0.161 0.000 1.930 325 A HA -0.167 4.153 4.320 0.000 0.000 0.217 325 A C 2.280 179.814 177.584 -0.083 0.000 1.175 325 A CA 1.461 53.412 52.037 -0.144 0.000 0.627 325 A CB -0.312 18.576 19.000 -0.187 0.000 0.815 325 A HN 0.434 nan 8.150 nan 0.000 0.443 326 K N -0.314 120.045 120.400 -0.068 0.000 2.228 326 K HA 0.044 4.364 4.320 0.000 0.000 0.202 326 K C 1.916 178.496 176.600 -0.033 0.000 1.051 326 K CA 0.995 57.256 56.287 -0.043 0.000 0.960 326 K CB -0.361 32.118 32.500 -0.034 0.000 0.743 326 K HN 0.364 nan 8.250 nan 0.000 0.458 327 V N 1.467 121.361 119.914 -0.034 0.000 2.358 327 V HA -0.180 3.940 4.120 0.000 0.000 0.246 327 V C 2.314 178.393 176.094 -0.025 0.000 1.047 327 V CA 1.457 63.742 62.300 -0.024 0.000 1.035 327 V CB -0.444 31.367 31.823 -0.020 0.000 0.658 327 V HN 0.272 nan 8.190 nan 0.000 0.452 328 R N 0.248 120.728 120.500 -0.034 0.000 2.152 328 R HA -0.149 4.191 4.340 0.000 0.000 0.232 328 R C 1.705 177.989 176.300 -0.027 0.000 1.117 328 R CA 1.501 57.582 56.100 -0.032 0.000 0.981 328 R CB -0.332 29.943 30.300 -0.042 0.000 0.870 328 R HN 0.455 nan 8.270 nan 0.000 0.451 329 N N 0.382 119.065 118.700 -0.028 0.000 2.314 329 N HA 0.074 4.814 4.740 0.000 0.000 0.200 329 N C 1.219 176.718 175.510 -0.017 0.000 1.135 329 N CA -0.005 53.031 53.050 -0.024 0.000 0.835 329 N CB 0.213 38.684 38.487 -0.027 0.000 0.989 329 N HN 0.124 nan 8.380 nan 0.000 0.478 330 L N 0.353 121.567 121.223 -0.016 0.000 2.093 330 L HA -0.025 4.315 4.340 0.000 0.000 0.208 330 L C -0.660 176.205 176.870 -0.009 0.000 1.085 330 L CA 1.119 55.952 54.840 -0.012 0.000 0.755 330 L CB -1.224 40.828 42.059 -0.010 0.000 0.904 330 L HN 0.174 nan 8.230 nan 0.000 0.435 331 P HA -0.134 nan 4.420 nan 0.000 0.216 331 P C 1.518 178.814 177.300 -0.008 0.000 1.153 331 P CA 1.007 64.103 63.100 -0.008 0.000 0.848 331 P CB -0.071 31.625 31.700 -0.008 0.000 0.787 332 R N -0.665 119.829 120.500 -0.009 0.000 2.083 332 R HA -0.115 4.225 4.340 0.000 0.000 0.237 332 R C 2.180 178.475 176.300 -0.008 0.000 1.137 332 R CA 1.152 57.247 56.100 -0.009 0.000 0.951 332 R CB -1.532 28.761 30.300 -0.011 0.000 0.851 332 R HN 0.215 nan 8.270 nan 0.000 0.434 333 L N 1.301 122.519 121.223 -0.009 0.000 2.083 333 L HA -0.150 4.190 4.340 0.000 0.000 0.209 333 L C 2.314 179.180 176.870 -0.006 0.000 1.083 333 L CA 1.751 56.587 54.840 -0.008 0.000 0.752 333 L CB -0.398 41.656 42.059 -0.009 0.000 0.899 333 L HN 0.218 nan 8.230 nan 0.000 0.433 334 E N -0.843 119.354 120.200 -0.006 0.000 2.152 334 E HA -0.212 4.138 4.350 0.000 0.000 0.192 334 E C 1.936 178.533 176.600 -0.004 0.000 0.983 334 E CA 0.909 57.306 56.400 -0.005 0.000 0.818 334 E CB 0.028 29.726 29.700 -0.004 0.000 0.758 334 E HN 0.573 nan 8.360 nan 0.000 0.467 335 E N 0.097 120.294 120.200 -0.005 0.000 2.150 335 E HA -0.128 4.222 4.350 0.000 0.000 0.193 335 E C 2.004 178.601 176.600 -0.004 0.000 0.985 335 E CA 0.710 57.107 56.400 -0.004 0.000 0.814 335 E CB 0.090 29.787 29.700 -0.005 0.000 0.752 335 E HN 0.157 nan 8.360 nan 0.000 0.466 336 R N -0.001 120.496 120.500 -0.005 0.000 2.299 336 R HA 0.079 4.419 4.340 0.000 0.000 0.197 336 R C 1.898 178.196 176.300 -0.004 0.000 0.971 336 R CA 0.369 56.466 56.100 -0.004 0.000 1.030 336 R CB 0.148 30.445 30.300 -0.005 0.000 0.932 336 R HN 0.229 nan 8.270 nan 0.000 0.477 337 I N -0.028 120.539 120.570 -0.004 0.000 2.703 337 I HA -0.060 4.110 4.170 0.000 0.000 0.259 337 I C 2.337 178.453 176.117 -0.003 0.000 1.151 337 I CA 0.536 61.835 61.300 -0.003 0.000 1.470 337 I CB -0.080 37.918 38.000 -0.003 0.000 1.112 337 I HN 0.064 nan 8.210 nan 0.000 0.437 338 A N 0.781 123.600 122.820 -0.003 0.000 2.014 338 A HA 0.001 4.321 4.320 0.000 0.000 0.218 338 A C 2.441 180.024 177.584 -0.002 0.000 1.163 338 A CA 1.454 53.489 52.037 -0.002 0.000 0.652 338 A CB -0.535 18.464 19.000 -0.002 0.000 0.808 338 A HN 0.381 nan 8.150 nan 0.000 0.449 339 A N -1.035 121.783 122.820 -0.003 0.000 2.066 339 A HA 0.160 4.480 4.320 0.000 0.000 0.218 339 A C 1.915 179.498 177.584 -0.002 0.000 1.157 339 A CA 1.068 53.103 52.037 -0.003 0.000 0.670 339 A CB -0.203 18.795 19.000 -0.003 0.000 0.804 339 A HN 0.390 nan 8.150 nan 0.000 0.453 340 L N -0.979 120.242 121.223 -0.002 0.000 2.316 340 L HA 0.085 4.425 4.340 0.000 0.000 0.207 340 L C 1.884 178.753 176.870 -0.002 0.000 1.070 340 L CA 1.057 55.896 54.840 -0.002 0.000 0.820 340 L CB -0.974 41.083 42.059 -0.002 0.000 0.992 340 L HN 0.477 nan 8.230 nan 0.000 0.466 341 E N -0.056 120.143 120.200 -0.002 0.000 2.478 341 E HA -0.201 4.149 4.350 0.000 0.000 0.198 341 E C 1.718 178.317 176.600 -0.001 0.000 1.046 341 E CA 0.385 56.784 56.400 -0.001 0.000 0.870 341 E CB 0.297 29.996 29.700 -0.001 0.000 0.818 341 E HN 0.292 nan 8.360 nan 0.000 0.527 342 K N 0.697 121.096 120.400 -0.002 0.000 2.211 342 K HA 0.036 4.356 4.320 0.000 0.000 0.201 342 K C 1.366 177.965 176.600 -0.001 0.000 1.052 342 K CA 0.246 56.532 56.287 -0.001 0.000 0.973 342 K CB 0.295 32.794 32.500 -0.002 0.000 0.766 342 K HN 0.066 nan 8.250 nan 0.000 0.466 343 L N 2.075 123.298 121.223 -0.001 0.000 2.682 343 L HA 0.023 4.363 4.340 0.000 0.000 0.240 343 L C 1.248 178.117 176.870 -0.001 0.000 1.178 343 L CA -0.255 54.584 54.840 -0.001 0.000 0.970 343 L CB 0.240 42.298 42.059 -0.002 0.000 1.179 343 L HN 0.087 nan 8.230 nan 0.000 0.435 344 V N -4.042 115.872 119.914 -0.001 0.000 3.510 344 V HA -0.115 4.005 4.120 0.000 0.000 0.270 344 V C 1.753 177.847 176.094 -0.001 0.000 1.201 344 V CA 0.567 62.867 62.300 -0.001 0.000 1.166 344 V CB -0.685 31.138 31.823 -0.001 0.000 0.825 344 V HN 0.540 nan 8.190 nan 0.000 0.484 345 Q N 0.815 120.614 119.800 -0.001 0.000 2.522 345 Q HA -0.074 4.266 4.340 0.000 0.000 0.216 345 Q C 0.274 176.273 176.000 -0.001 0.000 0.986 345 Q CA 0.623 56.425 55.803 -0.001 0.000 0.901 345 Q CB -0.177 28.560 28.738 -0.001 0.000 0.954 345 Q HN 0.613 nan 8.270 nan 0.000 0.502 346 K N 1.838 122.237 120.400 -0.001 0.000 2.165 346 K HA -0.036 4.284 4.320 0.000 0.000 0.270 346 K C 1.064 177.663 176.600 -0.001 0.000 1.091 346 K CA 0.256 56.542 56.287 -0.001 0.000 1.019 346 K CB -0.145 32.355 32.500 -0.001 0.000 1.101 346 K HN 0.313 nan 8.250 nan 0.000 0.397 347 L N -1.039 120.184 121.223 -0.001 0.000 2.121 347 L HA 0.220 4.560 4.340 0.000 0.000 0.200 347 L C 1.154 178.024 176.870 -0.000 0.000 1.077 347 L CA 0.282 55.122 54.840 -0.001 0.000 0.766 347 L CB -0.215 41.844 42.059 -0.001 0.000 0.931 347 L HN 0.366 nan 8.230 nan 0.000 0.452 348 E N 0.000 120.200 120.200 -0.000 0.000 2.725 348 E HA 0.000 4.350 4.350 0.000 0.000 0.291 348 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 348 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440