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 3n2s_1_C DATA FIRST_RESID 2 DATA SEQUENCE NNTIETILNH RSIRSFTDQL LTAEEIDTLV KSAQAASTSS YVQAYSIIGV DATA SEQUENCE SDPEKKRELS VLAGNQPYVE KNGHFFVFCA DLYRHQQLAE EKGEHISELL DATA SEQUENCE ENTEXFXVSL IDAALAAQNX SIAAESXGLG ICYIGGIRNE LDKVTEVLQT DATA SEQUENCE PDHVLPLFGL AVGHPANLSG KKPRLPKQAV YHENTYNVNT DDFRHTXNTY DATA SEQUENCE DKTISDYYRE RTNGKREETW SDQILNFXKQ KPRTYLNDYV KEKGFNKN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.506 175.510 -0.007 0.000 1.280 2 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 3 N N -0.989 117.709 118.700 -0.004 0.000 2.331 3 N HA -0.082 4.658 4.740 0.001 0.000 0.180 3 N C 0.762 176.272 175.510 -0.000 0.000 1.019 3 N CA 1.434 54.484 53.050 -0.001 0.000 0.881 3 N CB 0.108 38.597 38.487 0.002 0.000 0.972 3 N HN 0.409 nan 8.380 nan 0.000 0.435 4 T N 0.883 115.435 114.554 -0.003 0.000 2.674 4 T HA 0.010 4.360 4.350 0.001 0.000 0.265 4 T C 1.794 176.490 174.700 -0.006 0.000 1.039 4 T CA 1.273 63.370 62.100 -0.004 0.000 1.150 4 T CB -0.317 68.547 68.868 -0.007 0.000 0.864 4 T HN 0.203 nan 8.240 nan 0.000 0.427 5 I N 0.880 121.443 120.570 -0.011 0.000 2.286 5 I HA -0.156 4.014 4.170 0.001 0.000 0.248 5 I C 2.662 178.773 176.117 -0.010 0.000 1.115 5 I CA 1.341 62.631 61.300 -0.016 0.000 1.392 5 I CB -0.384 37.603 38.000 -0.022 0.000 1.065 5 I HN 0.326 nan 8.210 nan 0.000 0.418 6 E N 0.258 120.454 120.200 -0.006 0.000 2.077 6 E HA -0.190 4.160 4.350 0.001 0.000 0.193 6 E C 2.166 178.771 176.600 0.008 0.000 0.989 6 E CA 1.866 58.265 56.400 -0.002 0.000 0.800 6 E CB -0.096 29.603 29.700 -0.001 0.000 0.746 6 E HN 0.452 nan 8.360 nan 0.000 0.452 7 T N 1.306 115.867 114.554 0.011 0.000 2.708 7 T HA -0.149 4.202 4.350 0.001 0.000 0.266 7 T C 1.970 176.692 174.700 0.036 0.000 1.037 7 T CA 0.991 63.105 62.100 0.023 0.000 1.146 7 T CB -0.218 68.662 68.868 0.020 0.000 0.865 7 T HN 0.102 nan 8.240 nan 0.000 0.435 8 I N 0.778 121.360 120.570 0.020 0.000 2.127 8 I HA -0.165 4.005 4.170 0.001 0.000 0.241 8 I C 2.194 178.332 176.117 0.035 0.000 1.075 8 I CA 1.388 62.698 61.300 0.017 0.000 1.334 8 I CB -0.378 37.614 38.000 -0.013 0.000 1.040 8 I HN 0.196 nan 8.210 nan 0.000 0.405 9 L N 0.168 121.400 121.223 0.016 0.000 2.275 9 L HA -0.163 4.178 4.340 0.001 0.000 0.215 9 L C 2.157 179.044 176.870 0.028 0.000 1.119 9 L CA 0.947 55.794 54.840 0.012 0.000 0.790 9 L CB -0.705 41.348 42.059 -0.010 0.000 0.919 9 L HN 0.412 nan 8.230 nan 0.000 0.443 10 N N -0.623 118.098 118.700 0.035 0.000 2.467 10 N HA -0.150 4.590 4.740 0.001 0.000 0.184 10 N C 0.800 176.326 175.510 0.027 0.000 1.106 10 N CA -0.144 52.920 53.050 0.024 0.000 0.892 10 N CB 0.149 38.647 38.487 0.018 0.000 0.969 10 N HN 0.367 nan 8.380 nan 0.000 0.454 11 H N 2.015 121.083 119.070 -0.003 0.000 3.064 11 H HA -0.063 4.493 4.556 0.001 0.000 0.329 11 H C -0.248 175.084 175.328 0.007 0.000 1.020 11 H CA 0.724 56.775 56.048 0.006 0.000 1.402 11 H CB 0.503 30.268 29.762 0.005 0.000 1.379 11 H HN 0.240 nan 8.280 nan 0.000 0.594 12 R N 2.991 122.900 120.500 -0.986 0.000 2.643 12 R HA 0.218 4.558 4.340 0.001 0.000 0.269 12 R C -1.506 174.390 176.300 -0.674 0.000 1.037 12 R CA -0.839 54.786 56.100 -0.790 0.000 0.894 12 R CB 0.525 30.656 30.300 -0.283 0.000 1.238 12 R HN 0.484 nan 8.270 nan 0.000 0.459 13 S N 2.788 118.283 115.700 -0.342 0.000 2.533 13 S HA 0.287 4.758 4.470 0.001 0.000 0.282 13 S C 0.379 174.903 174.600 -0.127 0.000 1.304 13 S CA -0.319 57.846 58.200 -0.058 0.000 1.063 13 S CB 0.118 63.341 63.200 0.039 0.000 0.881 13 S HN 0.354 nan 8.310 nan 0.000 0.493 14 I N 3.854 124.359 120.570 -0.109 0.000 2.354 14 I HA 0.345 4.516 4.170 0.001 0.000 0.292 14 I C 1.008 176.803 176.117 -0.537 0.000 0.989 14 I CA -0.083 61.035 61.300 -0.302 0.000 1.188 14 I CB 1.318 39.156 38.000 -0.270 0.000 1.342 14 I HN 0.710 nan 8.210 nan 0.000 0.457 15 R N 2.556 122.673 120.500 -0.639 0.000 2.535 15 R HA 0.184 4.525 4.340 0.001 0.000 0.323 15 R C 0.153 176.115 176.300 -0.563 0.000 0.979 15 R CA -0.013 55.585 56.100 -0.836 0.000 1.120 15 R CB 0.847 30.483 30.300 -1.107 0.000 1.306 15 R HN 0.511 nan 8.270 nan 0.000 0.540 16 S N 0.777 116.100 115.700 -0.628 0.000 2.774 16 S HA 0.533 5.003 4.470 0.001 0.000 0.297 16 S C -1.208 173.144 174.600 -0.413 0.000 1.143 16 S CA -0.643 57.352 58.200 -0.341 0.000 1.090 16 S CB 0.295 63.388 63.200 -0.179 0.000 1.019 16 S HN 0.055 nan 8.310 nan 0.000 0.482 17 F N 1.968 121.969 119.950 0.086 0.000 2.523 17 F HA 0.553 5.080 4.527 0.000 0.000 0.329 17 F C 1.264 177.121 175.800 0.096 0.000 1.061 17 F CA -0.706 57.356 58.000 0.104 0.000 0.967 17 F CB 1.565 40.645 39.000 0.132 0.000 1.218 17 F HN 0.522 nan 8.300 nan 0.000 0.480 18 T N -2.698 112.047 114.554 0.319 0.000 2.788 18 T HA 0.152 4.502 4.350 0.001 0.000 0.280 18 T C 0.666 175.467 174.700 0.170 0.000 0.984 18 T CA -0.380 61.831 62.100 0.184 0.000 0.972 18 T CB 0.715 69.661 68.868 0.129 0.000 1.039 18 T HN 0.624 nan 8.240 nan 0.000 0.530 19 D N -1.343 119.114 120.400 0.095 0.000 2.363 19 D HA -0.058 4.583 4.640 0.001 0.000 0.226 19 D C 0.739 177.068 176.300 0.048 0.000 1.020 19 D CA 0.133 54.176 54.000 0.071 0.000 0.892 19 D CB -0.517 40.310 40.800 0.045 0.000 0.900 19 D HN 0.727 nan 8.370 nan 0.000 0.531 20 Q N 0.828 120.642 119.800 0.023 0.000 2.262 20 Q HA 0.172 4.513 4.340 0.001 0.000 0.272 20 Q C -0.207 175.837 176.000 0.073 0.000 1.076 20 Q CA -0.254 55.524 55.803 -0.041 0.000 0.905 20 Q CB 0.402 28.947 28.738 -0.322 0.000 1.182 20 Q HN 0.277 nan 8.270 nan 0.000 0.390 21 L N 4.051 125.308 121.223 0.057 0.000 2.436 21 L HA 0.206 4.546 4.340 0.001 0.000 0.265 21 L C 0.320 177.256 176.870 0.110 0.000 1.168 21 L CA -0.522 54.365 54.840 0.079 0.000 0.815 21 L CB 0.318 42.405 42.059 0.047 0.000 1.109 21 L HN 0.538 nan 8.230 nan 0.000 0.462 22 L N 1.125 122.400 121.223 0.088 0.000 2.439 22 L HA 0.164 4.505 4.340 0.001 0.000 0.269 22 L C 0.856 177.734 176.870 0.014 0.000 1.179 22 L CA -0.324 54.557 54.840 0.068 0.000 0.828 22 L CB 0.780 42.842 42.059 0.003 0.000 1.106 22 L HN 0.725 nan 8.230 nan 0.000 0.467 23 T N -0.929 113.643 114.554 0.030 0.000 2.828 23 T HA 0.315 4.666 4.350 0.001 0.000 0.290 23 T C 1.137 175.819 174.700 -0.029 0.000 1.019 23 T CA -0.185 61.919 62.100 0.007 0.000 1.031 23 T CB 1.512 70.396 68.868 0.027 0.000 1.001 23 T HN 0.651 nan 8.240 nan 0.000 0.531 24 A N 0.055 122.857 122.820 -0.028 0.000 1.972 24 A HA -0.076 4.244 4.320 0.001 0.000 0.219 24 A C 2.287 179.862 177.584 -0.015 0.000 1.169 24 A CA 1.785 53.801 52.037 -0.035 0.000 0.635 24 A CB -1.062 17.925 19.000 -0.021 0.000 0.810 24 A HN 1.034 nan 8.150 nan 0.000 0.446 25 E N -0.157 120.043 120.200 -0.000 0.000 2.072 25 E HA -0.219 4.132 4.350 0.001 0.000 0.191 25 E C 1.877 178.486 176.600 0.015 0.000 0.985 25 E CA 1.329 57.735 56.400 0.010 0.000 0.801 25 E CB -0.113 29.596 29.700 0.015 0.000 0.750 25 E HN 0.761 nan 8.360 nan 0.000 0.452 26 E N 0.329 120.538 120.200 0.016 0.000 2.047 26 E HA -0.167 4.183 4.350 0.001 0.000 0.191 26 E C 2.214 178.836 176.600 0.037 0.000 0.987 26 E CA 1.210 57.625 56.400 0.025 0.000 0.799 26 E CB -0.060 29.658 29.700 0.030 0.000 0.752 26 E HN 0.336 nan 8.360 nan 0.000 0.449 27 I N 1.171 121.754 120.570 0.022 0.000 2.226 27 I HA -0.282 3.889 4.170 0.001 0.000 0.245 27 I C 2.265 178.428 176.117 0.077 0.000 1.100 27 I CA 1.407 62.746 61.300 0.066 0.000 1.374 27 I CB -0.219 37.710 38.000 -0.118 0.000 1.057 27 I HN 0.109 nan 8.210 nan 0.000 0.413 28 D N 0.359 120.780 120.400 0.035 0.000 2.104 28 D HA -0.189 4.451 4.640 0.001 0.000 0.194 28 D C 2.072 178.393 176.300 0.035 0.000 0.994 28 D CA 1.863 55.885 54.000 0.036 0.000 0.830 28 D CB 0.085 40.898 40.800 0.022 0.000 0.959 28 D HN 0.155 nan 8.370 nan 0.000 0.452 29 T N 0.080 114.650 114.554 0.027 0.000 2.746 29 T HA -0.115 4.235 4.350 0.001 0.000 0.267 29 T C 2.017 176.724 174.700 0.011 0.000 1.039 29 T CA 0.921 63.032 62.100 0.020 0.000 1.142 29 T CB -0.323 68.555 68.868 0.016 0.000 0.866 29 T HN 0.155 nan 8.240 nan 0.000 0.444 30 L N 0.605 121.830 121.223 0.004 0.000 2.017 30 L HA -0.103 4.237 4.340 0.001 0.000 0.208 30 L C 2.678 179.515 176.870 -0.056 0.000 1.073 30 L CA 1.017 55.825 54.840 -0.052 0.000 0.745 30 L CB -0.728 41.268 42.059 -0.105 0.000 0.894 30 L HN 0.156 nan 8.230 nan 0.000 0.432 31 V N -0.104 119.809 119.914 -0.001 0.000 2.295 31 V HA -0.287 3.833 4.120 0.001 0.000 0.246 31 V C 2.464 178.592 176.094 0.056 0.000 1.049 31 V CA 1.786 64.107 62.300 0.035 0.000 1.024 31 V CB -0.526 31.346 31.823 0.082 0.000 0.648 31 V HN 0.405 nan 8.190 nan 0.000 0.447 32 K N 0.073 120.501 120.400 0.048 0.000 2.103 32 K HA -0.152 4.168 4.320 0.001 0.000 0.207 32 K C 2.425 179.055 176.600 0.050 0.000 1.048 32 K CA 1.745 58.064 56.287 0.053 0.000 0.930 32 K CB -0.326 32.198 32.500 0.040 0.000 0.716 32 K HN 0.374 nan 8.250 nan 0.000 0.444 33 S N 0.843 116.560 115.700 0.028 0.000 2.356 33 S HA -0.165 4.305 4.470 0.001 0.000 0.223 33 S C 2.140 176.754 174.600 0.023 0.000 1.032 33 S CA 1.255 59.465 58.200 0.017 0.000 1.005 33 S CB -0.272 62.925 63.200 -0.005 0.000 0.867 33 S HN 0.451 nan 8.310 nan 0.000 0.449 34 A N 1.519 124.357 122.820 0.030 0.000 1.883 34 A HA -0.208 4.113 4.320 0.001 0.000 0.217 34 A C 2.084 179.718 177.584 0.083 0.000 1.186 34 A CA 1.579 53.646 52.037 0.050 0.000 0.624 34 A CB -0.741 18.332 19.000 0.122 0.000 0.822 34 A HN 0.561 nan 8.150 nan 0.000 0.444 35 Q N -0.847 119.045 119.800 0.153 0.000 2.226 35 Q HA -0.066 4.274 4.340 0.001 0.000 0.204 35 Q C 2.183 178.288 176.000 0.174 0.000 0.975 35 Q CA 1.041 56.985 55.803 0.234 0.000 0.866 35 Q CB -0.358 28.498 28.738 0.198 0.000 0.915 35 Q HN 0.699 nan 8.270 nan 0.000 0.440 36 A N 1.063 123.946 122.820 0.105 0.000 2.172 36 A HA 0.167 4.487 4.320 0.001 0.000 0.216 36 A C 1.130 178.754 177.584 0.067 0.000 1.154 36 A CA 0.553 52.638 52.037 0.079 0.000 0.701 36 A CB -0.336 18.694 19.000 0.050 0.000 0.789 36 A HN 0.329 nan 8.150 nan 0.000 0.465 37 A N 0.077 122.933 122.820 0.059 0.000 2.466 37 A HA 0.458 4.778 4.320 0.001 0.000 0.238 37 A C 0.857 178.480 177.584 0.065 0.000 1.074 37 A CA 0.001 52.057 52.037 0.033 0.000 0.774 37 A CB -0.095 18.897 19.000 -0.014 0.000 1.015 37 A HN 0.385 nan 8.150 nan 0.000 0.498 38 S N -0.205 115.521 115.700 0.043 0.000 2.569 38 S HA 0.384 4.854 4.470 0.001 0.000 0.274 38 S C 0.456 175.111 174.600 0.092 0.000 1.353 38 S CA 0.699 58.930 58.200 0.053 0.000 1.023 38 S CB 0.494 63.709 63.200 0.026 0.000 0.876 38 S HN 1.054 nan 8.310 nan 0.000 0.540 39 T N 1.326 115.952 114.554 0.119 0.000 3.071 39 T HA 0.341 4.691 4.350 0.001 0.000 0.311 39 T C -0.650 174.134 174.700 0.141 0.000 1.042 39 T CA -0.699 61.504 62.100 0.172 0.000 1.028 39 T CB 0.680 69.715 68.868 0.277 0.000 1.068 39 T HN 0.419 nan 8.240 nan 0.000 0.451 40 S N 3.547 119.317 115.700 0.116 0.000 2.596 40 S HA 0.161 4.632 4.470 0.001 0.000 0.298 40 S C 1.115 175.780 174.600 0.108 0.000 1.255 40 S CA 0.450 58.703 58.200 0.088 0.000 1.083 40 S CB 0.129 63.371 63.200 0.069 0.000 0.837 40 S HN 1.086 nan 8.310 nan 0.000 0.499 41 S N 2.450 118.207 115.700 0.096 0.000 3.419 41 S HA -0.241 4.229 4.470 0.001 0.000 0.350 41 S C 0.396 175.128 174.600 0.220 0.000 1.128 41 S CA 0.996 59.265 58.200 0.116 0.000 0.999 41 S CB -1.599 61.652 63.200 0.085 0.000 0.923 41 S HN 0.948 nan 8.310 nan 0.000 0.522 42 Y N -2.612 117.721 120.300 0.056 0.000 4.753 42 Y HA -0.353 4.198 4.550 0.001 0.000 0.232 42 Y C 1.402 177.352 175.900 0.084 0.000 1.029 42 Y CA 1.351 59.489 58.100 0.065 0.000 1.996 42 Y CB -1.909 36.579 38.460 0.047 0.000 1.602 42 Y HN 0.720 nan 8.280 nan 0.000 0.621 43 V N -1.404 118.639 119.914 0.214 0.000 2.626 43 V HA -0.157 3.963 4.120 0.001 0.000 0.252 43 V C 1.456 177.681 176.094 0.219 0.000 1.067 43 V CA 1.936 64.343 62.300 0.179 0.000 1.081 43 V CB -0.577 31.288 31.823 0.069 0.000 0.686 43 V HN 0.549 nan 8.190 nan 0.000 0.468 44 Q N -0.032 119.881 119.800 0.189 0.000 2.439 44 Q HA -0.222 4.119 4.340 0.001 0.000 0.325 44 Q C 0.699 176.679 176.000 -0.032 0.000 1.372 44 Q CA 0.434 56.293 55.803 0.093 0.000 0.909 44 Q CB -1.862 26.833 28.738 -0.071 0.000 1.167 44 Q HN 1.035 nan 8.270 nan 0.000 0.418 45 A N 1.045 123.983 122.820 0.197 0.000 2.958 45 A HA 0.354 4.674 4.320 0.001 0.000 0.247 45 A C -0.282 177.477 177.584 0.291 0.000 1.679 45 A CA 0.254 52.418 52.037 0.211 0.000 1.345 45 A CB -0.754 18.295 19.000 0.083 0.000 1.013 45 A HN 0.510 nan 8.150 nan 0.000 0.641 46 Y N -3.977 116.437 120.300 0.190 0.000 2.655 46 Y HA 0.806 5.356 4.550 0.001 0.000 0.336 46 Y C -0.380 175.585 175.900 0.109 0.000 1.154 46 Y CA -1.381 56.807 58.100 0.148 0.000 1.055 46 Y CB 0.611 39.162 38.460 0.152 0.000 1.295 46 Y HN -0.086 nan 8.280 nan 0.000 0.465 47 S N 0.949 116.763 115.700 0.190 0.000 2.564 47 S HA 0.742 5.213 4.470 0.001 0.000 0.274 47 S C -1.396 173.208 174.600 0.007 0.000 1.124 47 S CA -0.784 57.457 58.200 0.069 0.000 0.869 47 S CB 1.464 64.684 63.200 0.033 0.000 1.105 47 S HN 0.583 nan 8.310 nan 0.000 0.472 48 I N 2.629 123.149 120.570 -0.085 0.000 2.418 48 I HA 0.474 4.644 4.170 0.001 0.000 0.287 48 I C -1.061 174.968 176.117 -0.147 0.000 1.008 48 I CA -0.447 60.676 61.300 -0.295 0.000 1.104 48 I CB 1.462 39.236 38.000 -0.377 0.000 1.264 48 I HN 0.441 nan 8.210 nan 0.000 0.438 49 I N 5.380 125.849 120.570 -0.169 0.000 2.330 49 I HA 0.357 4.527 4.170 0.001 0.000 0.289 49 I C 0.751 176.780 176.117 -0.147 0.000 1.001 49 I CA -0.372 60.862 61.300 -0.110 0.000 1.193 49 I CB 1.467 39.412 38.000 -0.090 0.000 1.345 49 I HN 0.656 nan 8.210 nan 0.000 0.461 50 G N 6.359 115.094 108.800 -0.109 0.000 2.356 50 G HA2 0.445 4.405 3.960 0.001 0.000 0.300 50 G HA3 0.445 4.405 3.960 0.001 0.000 0.300 50 G C -0.307 174.391 174.900 -0.337 0.000 1.107 50 G CA -0.240 44.704 45.100 -0.259 0.000 0.960 50 G HN 0.387 nan 8.290 nan 0.000 0.418 51 V N 2.992 122.590 119.914 -0.527 0.000 2.334 51 V HA 0.244 4.365 4.120 0.001 0.000 0.267 51 V C 1.015 176.911 176.094 -0.331 0.000 1.040 51 V CA 0.154 62.293 62.300 -0.269 0.000 0.866 51 V CB 0.846 32.643 31.823 -0.043 0.000 1.019 51 V HN 0.887 nan 8.190 nan 0.000 0.468 52 S N 1.428 117.038 115.700 -0.151 0.000 2.520 52 S HA 0.087 4.558 4.470 0.001 0.000 0.219 52 S C 0.481 175.068 174.600 -0.022 0.000 1.028 52 S CA -0.217 57.957 58.200 -0.043 0.000 0.921 52 S CB -0.088 63.159 63.200 0.079 0.000 0.844 52 S HN 0.698 nan 8.310 nan 0.000 0.495 53 D N 3.924 124.307 120.400 -0.028 0.000 2.389 53 D HA 0.226 4.867 4.640 0.001 0.000 0.263 53 D C -1.528 174.757 176.300 -0.025 0.000 1.255 53 D CA -1.522 52.466 54.000 -0.019 0.000 0.914 53 D CB 1.055 41.844 40.800 -0.018 0.000 1.116 53 D HN 0.032 nan 8.370 nan 0.000 0.502 54 P HA -0.203 nan 4.420 nan 0.000 0.216 54 P C 1.022 178.303 177.300 -0.032 0.000 1.150 54 P CA 0.936 64.021 63.100 -0.025 0.000 0.843 54 P CB 0.122 31.812 31.700 -0.015 0.000 0.787 55 E N 0.326 120.510 120.200 -0.026 0.000 2.077 55 E HA -0.213 4.137 4.350 0.001 0.000 0.193 55 E C 1.718 178.298 176.600 -0.033 0.000 0.989 55 E CA 1.234 57.618 56.400 -0.027 0.000 0.800 55 E CB -0.151 29.537 29.700 -0.019 0.000 0.746 55 E HN 0.177 nan 8.360 nan 0.000 0.452 56 K N 0.357 120.739 120.400 -0.029 0.000 2.097 56 K HA -0.098 4.223 4.320 0.001 0.000 0.205 56 K C 2.259 178.832 176.600 -0.045 0.000 1.050 56 K CA 1.145 57.416 56.287 -0.026 0.000 0.938 56 K CB 0.013 32.505 32.500 -0.014 0.000 0.718 56 K HN 0.027 nan 8.250 nan 0.000 0.442 57 K N 0.538 120.900 120.400 -0.064 0.000 2.097 57 K HA -0.159 4.161 4.320 0.001 0.000 0.206 57 K C 2.204 178.710 176.600 -0.156 0.000 1.049 57 K CA 1.095 57.305 56.287 -0.129 0.000 0.933 57 K CB -0.054 32.379 32.500 -0.113 0.000 0.717 57 K HN -0.072 nan 8.250 nan 0.000 0.442 58 R N 2.040 122.480 120.500 -0.100 0.000 2.073 58 R HA -0.121 4.219 4.340 0.001 0.000 0.234 58 R C 1.607 177.854 176.300 -0.089 0.000 1.134 58 R CA 1.786 57.832 56.100 -0.090 0.000 0.952 58 R CB -0.325 29.940 30.300 -0.059 0.000 0.850 58 R HN 0.239 nan 8.270 nan 0.000 0.433 59 E N -0.009 120.150 120.200 -0.069 0.000 2.051 59 E HA -0.167 4.184 4.350 0.001 0.000 0.192 59 E C 2.029 178.589 176.600 -0.066 0.000 0.991 59 E CA 1.583 57.950 56.400 -0.055 0.000 0.799 59 E CB -0.205 29.474 29.700 -0.035 0.000 0.748 59 E HN 0.297 nan 8.360 nan 0.000 0.449 60 L N 0.610 121.784 121.223 -0.081 0.000 2.131 60 L HA -0.172 4.168 4.340 0.001 0.000 0.210 60 L C 2.667 179.445 176.870 -0.154 0.000 1.092 60 L CA 0.760 55.550 54.840 -0.085 0.000 0.759 60 L CB -0.371 41.651 42.059 -0.063 0.000 0.903 60 L HN 0.121 nan 8.230 nan 0.000 0.435 61 S N -0.397 115.176 115.700 -0.212 0.000 2.368 61 S HA -0.140 4.330 4.470 0.001 0.000 0.225 61 S C 1.944 176.455 174.600 -0.149 0.000 1.030 61 S CA 1.309 59.372 58.200 -0.228 0.000 0.999 61 S CB -0.075 62.993 63.200 -0.220 0.000 0.844 61 S HN 0.187 nan 8.310 nan 0.000 0.459 62 V N 2.045 121.895 119.914 -0.105 0.000 2.270 62 V HA -0.091 4.029 4.120 0.001 0.000 0.245 62 V C 2.390 178.449 176.094 -0.058 0.000 1.043 62 V CA 1.767 64.023 62.300 -0.073 0.000 1.014 62 V CB -0.733 31.055 31.823 -0.058 0.000 0.645 62 V HN 0.467 nan 8.190 nan 0.000 0.447 63 L N 0.461 121.653 121.223 -0.051 0.000 2.131 63 L HA -0.130 4.210 4.340 0.001 0.000 0.210 63 L C 2.465 179.325 176.870 -0.015 0.000 1.092 63 L CA 1.431 56.252 54.840 -0.031 0.000 0.759 63 L CB -0.708 41.339 42.059 -0.019 0.000 0.903 63 L HN 0.362 nan 8.230 nan 0.000 0.435 64 A N -0.227 122.579 122.820 -0.024 0.000 2.235 64 A HA 0.267 4.587 4.320 0.001 0.000 0.208 64 A C 1.565 179.141 177.584 -0.014 0.000 1.172 64 A CA 0.796 52.831 52.037 -0.002 0.000 0.786 64 A CB -0.493 18.495 19.000 -0.019 0.000 0.804 64 A HN 0.541 nan 8.150 nan 0.000 0.479 65 G N -0.223 108.559 108.800 -0.029 0.000 2.215 65 G HA2 -0.171 3.789 3.960 0.001 0.000 0.198 65 G HA3 -0.171 3.789 3.960 0.001 0.000 0.198 65 G C -0.089 174.785 174.900 -0.043 0.000 1.047 65 G CA -0.139 44.949 45.100 -0.022 0.000 0.747 65 G HN 0.701 nan 8.290 nan 0.000 0.495 66 N N -0.627 118.030 118.700 -0.072 0.000 2.708 66 N HA -0.149 4.591 4.740 0.001 0.000 0.255 66 N C 0.032 175.461 175.510 -0.136 0.000 1.046 66 N CA 1.624 54.620 53.050 -0.089 0.000 0.715 66 N CB -0.712 37.745 38.487 -0.051 0.000 0.895 66 N HN 0.879 nan 8.380 nan 0.000 0.545 67 Q N 0.343 119.996 119.800 -0.246 0.000 2.430 67 Q HA 0.202 4.542 4.340 0.001 0.000 0.245 67 Q C -1.356 174.295 176.000 -0.582 0.000 1.021 67 Q CA -1.655 53.836 55.803 -0.520 0.000 0.867 67 Q CB 1.375 29.744 28.738 -0.616 0.000 1.210 67 Q HN 0.175 nan 8.270 nan 0.000 0.487 68 P HA -0.200 nan 4.420 nan 0.000 0.220 68 P C 0.563 177.809 177.300 -0.091 0.000 1.148 68 P CA 1.304 64.306 63.100 -0.164 0.000 0.803 68 P CB -0.040 31.658 31.700 -0.003 0.000 0.782 69 Y N -1.911 118.430 120.300 0.068 0.000 2.632 69 Y HA 0.088 4.639 4.550 0.001 0.000 0.301 69 Y C 1.955 177.924 175.900 0.114 0.000 1.172 69 Y CA -0.174 58.032 58.100 0.177 0.000 1.328 69 Y CB -1.682 36.916 38.460 0.229 0.000 1.016 69 Y HN -0.292 nan 8.280 nan 0.000 0.529 70 V N 0.547 120.316 119.914 -0.241 0.000 2.591 70 V HA -0.172 3.949 4.120 0.001 0.000 0.249 70 V C 2.376 178.195 176.094 -0.459 0.000 1.053 70 V CA 2.051 64.030 62.300 -0.536 0.000 1.068 70 V CB -0.090 31.318 31.823 -0.692 0.000 0.689 70 V HN 0.510 nan 8.190 nan 0.000 0.462 71 E N 0.069 120.128 120.200 -0.235 0.000 2.079 71 E HA -0.027 4.323 4.350 0.001 0.000 0.191 71 E C 0.496 177.077 176.600 -0.032 0.000 0.961 71 E CA 0.284 56.600 56.400 -0.139 0.000 0.823 71 E CB 0.373 30.008 29.700 -0.108 0.000 0.789 71 E HN 0.282 nan 8.360 nan 0.000 0.459 72 K N 2.620 123.049 120.400 0.048 0.000 2.206 72 K HA 0.180 4.500 4.320 0.001 0.000 0.268 72 K C -0.768 175.977 176.600 0.241 0.000 1.111 72 K CA -0.170 56.195 56.287 0.130 0.000 0.955 72 K CB 0.287 32.876 32.500 0.147 0.000 1.406 72 K HN 0.271 nan 8.250 nan 0.000 0.427 73 N N -1.734 117.028 118.700 0.103 0.000 3.308 73 N HA 0.214 4.955 4.740 0.001 0.000 0.276 73 N C 0.732 176.193 175.510 -0.082 0.000 1.533 73 N CA -0.728 52.255 53.050 -0.112 0.000 0.878 73 N CB 0.079 38.404 38.487 -0.270 0.000 1.566 73 N HN 0.079 nan 8.380 nan 0.000 0.546 74 G N -2.139 106.561 108.800 -0.167 0.000 2.464 74 G HA2 0.043 4.004 3.960 0.001 0.000 0.217 74 G HA3 0.043 4.004 3.960 0.001 0.000 0.217 74 G C -0.128 174.818 174.900 0.078 0.000 1.138 74 G CA 0.784 45.888 45.100 0.007 0.000 0.793 74 G HN 0.773 nan 8.290 nan 0.000 0.539 75 H N -2.471 116.532 119.070 -0.112 0.000 3.057 75 H HA 0.234 4.790 4.556 0.001 0.000 0.308 75 H C -2.213 173.057 175.328 -0.098 0.000 1.276 75 H CA -0.823 55.120 56.048 -0.176 0.000 1.325 75 H CB 1.548 31.099 29.762 -0.351 0.000 1.963 75 H HN -0.049 nan 8.280 nan 0.000 0.524 76 F N 4.802 124.374 119.950 -0.630 0.000 2.427 76 F HA 0.444 4.971 4.527 0.000 0.000 0.348 76 F C -1.607 173.896 175.800 -0.496 0.000 1.125 76 F CA -0.582 57.200 58.000 -0.364 0.000 0.989 76 F CB 0.309 39.186 39.000 -0.205 0.000 1.165 76 F HN 0.278 nan 8.300 nan 0.000 0.442 77 F N 5.137 124.741 119.950 -0.577 0.000 2.404 77 F HA 0.608 5.135 4.527 0.000 0.000 0.339 77 F C -0.325 175.081 175.800 -0.657 0.000 1.105 77 F CA -1.010 56.703 58.000 -0.479 0.000 1.087 77 F CB 1.543 40.423 39.000 -0.199 0.000 1.143 77 F HN 0.039 nan 8.300 nan 0.000 0.491 78 V N 4.169 123.879 119.914 -0.341 0.000 2.409 78 V HA 0.311 4.432 4.120 0.001 0.000 0.291 78 V C -0.561 175.351 176.094 -0.302 0.000 1.020 78 V CA -0.940 61.193 62.300 -0.278 0.000 0.848 78 V CB 1.097 32.814 31.823 -0.176 0.000 0.990 78 V HN 0.486 nan 8.190 nan 0.000 0.430 79 F N 3.346 123.099 119.950 -0.328 0.000 2.411 79 F HA 0.505 5.032 4.527 0.000 0.000 0.350 79 F C 0.557 176.138 175.800 -0.366 0.000 1.114 79 F CA -0.097 57.675 58.000 -0.380 0.000 1.135 79 F CB 0.994 39.593 39.000 -0.669 0.000 1.120 79 F HN 0.403 nan 8.300 nan 0.000 0.495 80 C N 2.614 121.888 119.300 -0.043 0.000 2.507 80 C HA 0.800 5.260 4.460 0.001 0.000 0.319 80 C C 0.273 175.318 174.990 0.092 0.000 1.208 80 C CA -1.226 57.792 59.018 -0.001 0.000 1.619 80 C CB 0.963 28.720 27.740 0.029 0.000 2.230 80 C HN 0.929 nan 8.230 nan 0.000 0.492 81 A N 1.816 124.666 122.820 0.051 0.000 2.450 81 A HA 0.513 4.834 4.320 0.001 0.000 0.255 81 A C -0.307 177.452 177.584 0.292 0.000 1.096 81 A CA 0.435 52.541 52.037 0.115 0.000 0.778 81 A CB 0.117 19.042 19.000 -0.124 0.000 1.031 81 A HN 0.876 nan 8.150 nan 0.000 0.494 82 D N 2.549 123.165 120.400 0.360 0.000 2.575 82 D HA 0.409 5.050 4.640 0.001 0.000 0.250 82 D C -0.217 176.339 176.300 0.426 0.000 1.279 82 D CA -0.285 53.950 54.000 0.392 0.000 0.925 82 D CB 0.982 41.938 40.800 0.259 0.000 1.261 82 D HN 0.356 nan 8.370 nan 0.000 0.567 83 L N 3.642 125.122 121.223 0.429 0.000 2.906 83 L HA 0.162 4.503 4.340 0.001 0.000 0.255 83 L C 1.432 178.458 176.870 0.260 0.000 1.166 83 L CA -0.386 54.634 54.840 0.301 0.000 0.977 83 L CB 0.096 42.178 42.059 0.039 0.000 1.313 83 L HN 0.426 nan 8.230 nan 0.000 0.549 84 Y N 1.334 121.741 120.300 0.179 0.000 2.200 84 Y HA -0.219 4.332 4.550 0.001 0.000 0.290 84 Y C 2.793 178.701 175.900 0.014 0.000 1.137 84 Y CA 1.605 59.761 58.100 0.094 0.000 1.163 84 Y CB 0.069 38.599 38.460 0.117 0.000 0.988 84 Y HN 0.061 nan 8.280 nan 0.000 0.518 85 R N -0.711 119.794 120.500 0.007 0.000 2.096 85 R HA -0.246 4.094 4.340 0.001 0.000 0.240 85 R C 1.878 177.932 176.300 -0.410 0.000 1.139 85 R CA 2.456 58.395 56.100 -0.268 0.000 0.952 85 R CB -0.493 29.601 30.300 -0.344 0.000 0.854 85 R HN 0.533 nan 8.270 nan 0.000 0.436 86 H N -0.472 118.522 119.070 -0.126 0.000 2.357 86 H HA -0.086 4.470 4.556 0.001 0.000 0.301 86 H C 2.105 177.322 175.328 -0.186 0.000 1.082 86 H CA 1.591 57.559 56.048 -0.133 0.000 1.342 86 H CB -0.276 29.433 29.762 -0.089 0.000 1.389 86 H HN 0.365 nan 8.280 nan 0.000 0.511 87 Q N 0.858 120.576 119.800 -0.137 0.000 2.050 87 Q HA -0.268 4.072 4.340 0.001 0.000 0.202 87 Q C 2.316 178.165 176.000 -0.251 0.000 0.980 87 Q CA 1.764 57.427 55.803 -0.233 0.000 0.840 87 Q CB -0.010 28.526 28.738 -0.336 0.000 0.898 87 Q HN 0.587 nan 8.270 nan 0.000 0.424 88 Q N -0.065 119.516 119.800 -0.366 0.000 2.119 88 Q HA -0.131 4.210 4.340 0.001 0.000 0.201 88 Q C 2.188 178.048 176.000 -0.233 0.000 0.972 88 Q CA 1.126 56.716 55.803 -0.355 0.000 0.847 88 Q CB 0.010 28.433 28.738 -0.526 0.000 0.903 88 Q HN 0.471 nan 8.270 nan 0.000 0.433 89 L N -0.124 120.967 121.223 -0.220 0.000 2.056 89 L HA -0.151 4.190 4.340 0.001 0.000 0.207 89 L C 2.508 179.297 176.870 -0.136 0.000 1.078 89 L CA 1.016 55.755 54.840 -0.167 0.000 0.749 89 L CB -0.516 41.440 42.059 -0.171 0.000 0.901 89 L HN 0.278 nan 8.230 nan 0.000 0.433 90 A N -0.141 122.598 122.820 -0.134 0.000 1.877 90 A HA -0.234 4.087 4.320 0.001 0.000 0.216 90 A C 2.163 179.666 177.584 -0.136 0.000 1.186 90 A CA 1.724 53.685 52.037 -0.127 0.000 0.620 90 A CB -0.489 18.439 19.000 -0.120 0.000 0.822 90 A HN 0.427 nan 8.150 nan 0.000 0.443 91 E N -0.634 119.489 120.200 -0.128 0.000 2.058 91 E HA -0.238 4.112 4.350 0.001 0.000 0.194 91 E C 2.008 178.553 176.600 -0.091 0.000 0.997 91 E CA 1.502 57.842 56.400 -0.101 0.000 0.801 91 E CB -0.159 29.484 29.700 -0.094 0.000 0.746 91 E HN 0.634 nan 8.360 nan 0.000 0.450 92 E N 0.458 120.598 120.200 -0.099 0.000 2.265 92 E HA -0.134 4.216 4.350 0.001 0.000 0.196 92 E C 1.288 177.841 176.600 -0.077 0.000 0.996 92 E CA 1.004 57.355 56.400 -0.082 0.000 0.832 92 E CB 0.146 29.793 29.700 -0.088 0.000 0.756 92 E HN 0.068 nan 8.360 nan 0.000 0.491 93 K N -1.622 118.722 120.400 -0.094 0.000 2.367 93 K HA 0.175 4.496 4.320 0.001 0.000 0.194 93 K C 0.712 177.245 176.600 -0.112 0.000 1.027 93 K CA 0.487 56.718 56.287 -0.093 0.000 1.075 93 K CB 0.892 33.334 32.500 -0.096 0.000 0.845 93 K HN 0.189 nan 8.250 nan 0.000 0.529 94 G N 2.162 110.883 108.800 -0.132 0.000 2.147 94 G HA2 -0.205 3.755 3.960 0.001 0.000 0.244 94 G HA3 -0.205 3.755 3.960 0.001 0.000 0.244 94 G C -0.465 174.178 174.900 -0.428 0.000 1.005 94 G CA -0.100 44.897 45.100 -0.172 0.000 0.713 94 G HN 0.194 nan 8.290 nan 0.000 0.515 95 E N 1.019 120.982 120.200 -0.395 0.000 2.266 95 E HA 0.392 4.742 4.350 0.001 0.000 0.277 95 E C -0.144 176.149 176.600 -0.511 0.000 1.018 95 E CA -0.432 55.679 56.400 -0.482 0.000 0.840 95 E CB 0.634 30.197 29.700 -0.228 0.000 1.082 95 E HN 0.636 nan 8.360 nan 0.000 0.395 96 H N 2.425 121.474 119.070 -0.036 0.000 2.645 96 H HA 0.297 4.853 4.556 0.001 0.000 0.257 96 H C 0.322 175.627 175.328 -0.038 0.000 1.269 96 H CA -0.384 55.642 56.048 -0.037 0.000 1.409 96 H CB -0.413 29.332 29.762 -0.028 0.000 1.434 96 H HN 0.310 nan 8.280 nan 0.000 0.505 97 I N -0.958 119.615 120.570 0.004 0.000 3.658 97 I HA 0.158 4.328 4.170 0.001 0.000 0.328 97 I C 1.645 177.738 176.117 -0.041 0.000 1.567 97 I CA -0.497 60.793 61.300 -0.016 0.000 1.078 97 I CB 0.510 38.489 38.000 -0.035 0.000 1.267 97 I HN 0.212 nan 8.210 nan 0.000 0.495 98 S N 0.885 116.562 115.700 -0.039 0.000 2.387 98 S HA -0.256 4.214 4.470 0.001 0.000 0.230 98 S C 1.593 176.167 174.600 -0.043 0.000 1.035 98 S CA 1.819 59.978 58.200 -0.069 0.000 1.014 98 S CB -0.550 62.633 63.200 -0.028 0.000 0.836 98 S HN 0.626 nan 8.310 nan 0.000 0.466 99 E N 2.474 122.665 120.200 -0.015 0.000 2.058 99 E HA -0.118 4.232 4.350 0.001 0.000 0.194 99 E C 2.094 178.691 176.600 -0.006 0.000 0.997 99 E CA 1.478 57.875 56.400 -0.004 0.000 0.801 99 E CB -0.835 28.867 29.700 0.003 0.000 0.746 99 E HN 0.765 nan 8.360 nan 0.000 0.450 100 L N -1.169 120.047 121.223 -0.012 0.000 2.217 100 L HA 0.026 4.366 4.340 0.001 0.000 0.211 100 L C 1.953 178.815 176.870 -0.013 0.000 1.107 100 L CA 1.438 56.274 54.840 -0.007 0.000 0.783 100 L CB -0.739 41.316 42.059 -0.006 0.000 0.919 100 L HN 0.009 nan 8.230 nan 0.000 0.442 101 L N -0.362 120.831 121.223 -0.049 0.000 2.376 101 L HA -0.009 4.331 4.340 0.001 0.000 0.219 101 L C 2.173 179.017 176.870 -0.043 0.000 1.133 101 L CA 0.833 55.625 54.840 -0.080 0.000 0.816 101 L CB -0.412 41.527 42.059 -0.200 0.000 0.933 101 L HN 0.418 nan 8.230 nan 0.000 0.449 102 E N -0.110 120.082 120.200 -0.012 0.000 2.474 102 E HA 0.009 4.360 4.350 0.001 0.000 0.194 102 E C 0.391 177.013 176.600 0.037 0.000 1.041 102 E CA -0.249 56.156 56.400 0.009 0.000 0.874 102 E CB 0.187 29.891 29.700 0.007 0.000 0.914 102 E HN 0.650 nan 8.360 nan 0.000 0.498 103 N N 0.035 118.766 118.700 0.052 0.000 2.347 103 N HA 0.054 4.795 4.740 0.001 0.000 0.253 103 N C 0.586 176.172 175.510 0.127 0.000 1.274 103 N CA -0.236 52.855 53.050 0.067 0.000 0.941 103 N CB 0.799 39.316 38.487 0.050 0.000 1.200 103 N HN -0.329 nan 8.380 nan 0.000 0.514 104 T N -0.514 114.113 114.554 0.122 0.000 2.746 104 T HA -0.183 4.167 4.350 0.001 0.000 0.267 104 T C 0.808 175.634 174.700 0.210 0.000 1.039 104 T CA 1.241 63.455 62.100 0.191 0.000 1.142 104 T CB -0.366 68.583 68.868 0.135 0.000 0.866 104 T HN 0.654 nan 8.240 nan 0.000 0.444 110 S N 0.629 116.374 115.700 0.076 0.000 2.383 110 S HA -0.096 4.375 4.470 0.001 0.000 0.227 110 S C 1.790 176.417 174.600 0.044 0.000 1.026 110 S CA 1.772 60.042 58.200 0.116 0.000 0.981 110 S CB -0.277 63.059 63.200 0.226 0.000 0.818 110 S HN 0.347 nan 8.310 nan 0.000 0.472 111 L N 1.382 122.545 121.223 -0.099 0.000 2.027 111 L HA 0.163 4.504 4.340 0.001 0.000 0.206 111 L C 2.474 179.320 176.870 -0.041 0.000 1.074 111 L CA 1.389 56.147 54.840 -0.136 0.000 0.745 111 L CB -0.670 41.187 42.059 -0.336 0.000 0.898 111 L HN 0.331 nan 8.230 nan 0.000 0.433 112 I N -0.846 119.698 120.570 -0.043 0.000 2.179 112 I HA -0.286 3.884 4.170 0.001 0.000 0.242 112 I C 2.050 178.171 176.117 0.006 0.000 1.088 112 I CA 1.168 62.456 61.300 -0.020 0.000 1.357 112 I CB -0.371 37.618 38.000 -0.018 0.000 1.051 112 I HN 0.229 nan 8.210 nan 0.000 0.409 113 D N 0.948 121.380 120.400 0.054 0.000 2.104 113 D HA -0.172 4.468 4.640 0.001 0.000 0.194 113 D C 2.244 178.516 176.300 -0.048 0.000 0.994 113 D CA 1.668 55.725 54.000 0.094 0.000 0.830 113 D CB -0.159 40.809 40.800 0.281 0.000 0.959 113 D HN 0.332 nan 8.370 nan 0.000 0.452 114 A N 0.543 123.382 122.820 0.031 0.000 1.902 114 A HA -0.034 4.286 4.320 0.001 0.000 0.217 114 A C 2.268 179.844 177.584 -0.013 0.000 1.181 114 A CA 2.252 54.289 52.037 0.000 0.000 0.623 114 A CB -0.818 18.262 19.000 0.133 0.000 0.818 114 A HN 0.244 nan 8.150 nan 0.000 0.443 115 A N -0.114 122.738 122.820 0.054 0.000 1.898 115 A HA -0.021 4.300 4.320 0.001 0.000 0.216 115 A C 2.154 179.684 177.584 -0.090 0.000 1.181 115 A CA 1.454 53.516 52.037 0.041 0.000 0.620 115 A CB -0.627 18.370 19.000 -0.006 0.000 0.819 115 A HN 0.479 nan 8.150 nan 0.000 0.442 116 L N -0.774 120.390 121.223 -0.098 0.000 2.046 116 L HA -0.200 4.140 4.340 0.001 0.000 0.208 116 L C 3.082 179.866 176.870 -0.143 0.000 1.077 116 L CA 1.117 55.894 54.840 -0.104 0.000 0.747 116 L CB -0.720 41.300 42.059 -0.066 0.000 0.896 116 L HN 0.436 nan 8.230 nan 0.000 0.432 117 A N 0.271 122.953 122.820 -0.231 0.000 1.902 117 A HA -0.143 4.177 4.320 0.001 0.000 0.217 117 A C 2.569 180.035 177.584 -0.196 0.000 1.181 117 A CA 1.733 53.630 52.037 -0.234 0.000 0.623 117 A CB -0.694 17.988 19.000 -0.530 0.000 0.818 117 A HN 0.391 nan 8.150 nan 0.000 0.443 118 A N -1.146 121.397 122.820 -0.463 0.000 1.933 118 A HA -0.190 4.130 4.320 0.001 0.000 0.218 118 A C 2.144 179.544 177.584 -0.306 0.000 1.175 118 A CA 2.111 53.657 52.037 -0.819 0.000 0.628 118 A CB -0.464 17.981 19.000 -0.924 0.000 0.814 118 A HN 0.511 nan 8.150 nan 0.000 0.444 119 Q N 0.693 120.405 119.800 -0.147 0.000 2.167 119 Q HA 0.002 4.342 4.340 0.001 0.000 0.202 119 Q C 0.982 176.933 176.000 -0.082 0.000 0.970 119 Q CA 0.889 56.650 55.803 -0.070 0.000 0.855 119 Q CB -0.501 28.182 28.738 -0.091 0.000 0.911 119 Q HN 0.797 nan 8.270 nan 0.000 0.438 123 I N 3.399 123.952 120.570 -0.029 0.000 2.226 123 I HA -0.062 4.108 4.170 0.001 0.000 0.245 123 I C 2.784 178.896 176.117 -0.008 0.000 1.100 123 I CA 1.944 63.236 61.300 -0.013 0.000 1.374 123 I CB -1.723 36.263 38.000 -0.024 0.000 1.057 123 I HN 0.415 nan 8.210 nan 0.000 0.413 124 A N 0.985 123.792 122.820 -0.020 0.000 1.883 124 A HA -0.146 4.174 4.320 0.001 0.000 0.217 124 A C 2.595 180.173 177.584 -0.010 0.000 1.186 124 A CA 2.216 54.244 52.037 -0.015 0.000 0.624 124 A CB -0.860 18.126 19.000 -0.024 0.000 0.822 124 A HN 0.416 nan 8.150 nan 0.000 0.444 125 A N -0.236 122.575 122.820 -0.016 0.000 1.877 125 A HA -0.190 4.131 4.320 0.001 0.000 0.216 125 A C 1.921 179.515 177.584 0.016 0.000 1.186 125 A CA 1.708 53.743 52.037 -0.003 0.000 0.620 125 A CB -0.614 18.386 19.000 -0.000 0.000 0.822 125 A HN 0.637 nan 8.150 nan 0.000 0.443 126 E N 0.741 120.961 120.200 0.034 0.000 2.110 126 E HA -0.088 4.262 4.350 0.001 0.000 0.193 126 E C 1.503 178.122 176.600 0.033 0.000 0.988 126 E CA 0.788 57.218 56.400 0.051 0.000 0.804 126 E CB -0.228 29.521 29.700 0.081 0.000 0.745 126 E HN 0.740 nan 8.360 nan 0.000 0.458 130 L N 1.108 122.326 121.223 -0.009 0.000 2.421 130 L HA 0.716 5.056 4.340 0.001 0.000 0.263 130 L C 1.076 178.002 176.870 0.094 0.000 1.122 130 L CA -0.549 54.283 54.840 -0.013 0.000 0.804 130 L CB 1.220 43.237 42.059 -0.070 0.000 1.150 130 L HN 0.096 nan 8.230 nan 0.000 0.457 131 G N 0.849 109.779 108.800 0.217 0.000 2.410 131 G HA2 0.665 4.625 3.960 0.001 0.000 0.330 131 G HA3 0.665 4.625 3.960 0.001 0.000 0.330 131 G C -1.069 174.079 174.900 0.415 0.000 1.142 131 G CA -0.371 44.910 45.100 0.302 0.000 0.902 131 G HN 0.536 nan 8.290 nan 0.000 0.491 132 I N -1.854 118.911 120.570 0.325 0.000 2.934 132 I HA 0.807 4.978 4.170 0.001 0.000 0.306 132 I C -0.929 175.382 176.117 0.323 0.000 1.110 132 I CA -1.384 60.101 61.300 0.309 0.000 1.019 132 I CB 2.095 40.178 38.000 0.138 0.000 1.227 132 I HN 0.523 nan 8.210 nan 0.000 0.434 133 C N 4.218 123.713 119.300 0.326 0.000 2.607 133 C HA 0.572 5.033 4.460 0.001 0.000 0.350 133 C C -0.864 174.304 174.990 0.296 0.000 1.101 133 C CA -0.469 58.738 59.018 0.315 0.000 1.282 133 C CB 0.255 28.173 27.740 0.296 0.000 1.825 133 C HN 0.749 nan 8.230 nan 0.000 0.460 134 Y N 5.282 125.685 120.300 0.172 0.000 2.411 134 Y HA 0.452 5.002 4.550 0.001 0.000 0.333 134 Y C 0.965 177.000 175.900 0.225 0.000 1.186 134 Y CA 0.098 58.273 58.100 0.125 0.000 1.381 134 Y CB 0.564 38.957 38.460 -0.112 0.000 1.273 134 Y HN 0.428 nan 8.280 nan 0.000 0.546 135 I N 3.319 124.160 120.570 0.452 0.000 2.595 135 I HA 0.151 4.322 4.170 0.001 0.000 0.275 135 I C 0.960 177.309 176.117 0.387 0.000 1.092 135 I CA -0.210 61.342 61.300 0.419 0.000 1.145 135 I CB 0.612 38.922 38.000 0.515 0.000 1.276 135 I HN 0.915 nan 8.210 nan 0.000 0.497 136 G N 3.445 112.418 108.800 0.289 0.000 2.650 136 G HA2 -0.062 3.898 3.960 0.001 0.000 0.214 136 G HA3 -0.062 3.898 3.960 0.001 0.000 0.214 136 G C 1.409 176.422 174.900 0.188 0.000 1.136 136 G CA 0.625 45.872 45.100 0.245 0.000 0.789 136 G HN 0.642 nan 8.290 nan 0.000 0.536 137 G N 1.975 110.876 108.800 0.169 0.000 2.485 137 G HA2 -0.254 3.707 3.960 0.001 0.000 0.221 137 G HA3 -0.254 3.707 3.960 0.001 0.000 0.221 137 G C 1.779 176.753 174.900 0.123 0.000 1.115 137 G CA 1.023 46.197 45.100 0.123 0.000 0.751 137 G HN 0.716 nan 8.290 nan 0.000 0.567 138 I N -1.957 118.712 120.570 0.166 0.000 2.530 138 I HA -0.049 4.121 4.170 0.001 0.000 0.257 138 I C 2.321 178.516 176.117 0.129 0.000 1.179 138 I CA 0.984 62.373 61.300 0.149 0.000 1.440 138 I CB -0.204 37.915 38.000 0.199 0.000 1.087 138 I HN -0.018 nan 8.210 nan 0.000 0.440 139 R N 1.250 121.837 120.500 0.145 0.000 2.339 139 R HA 0.018 4.358 4.340 0.001 0.000 0.199 139 R C 1.441 177.862 176.300 0.201 0.000 1.018 139 R CA 0.425 56.614 56.100 0.150 0.000 1.036 139 R CB -0.508 29.869 30.300 0.128 0.000 0.899 139 R HN 0.531 nan 8.270 nan 0.000 0.473 140 N N 1.107 119.895 118.700 0.148 0.000 2.188 140 N HA -0.103 4.638 4.740 0.001 0.000 0.184 140 N C 0.261 175.789 175.510 0.030 0.000 1.018 140 N CA 1.152 54.275 53.050 0.121 0.000 0.858 140 N CB 0.251 38.770 38.487 0.052 0.000 0.989 140 N HN 0.193 nan 8.380 nan 0.000 0.426 141 E N 0.358 120.559 120.200 0.001 0.000 4.129 141 E HA 0.164 4.514 4.350 0.001 0.000 0.222 141 E C 0.795 177.347 176.600 -0.079 0.000 1.179 141 E CA -0.112 56.221 56.400 -0.111 0.000 1.334 141 E CB 0.404 30.051 29.700 -0.088 0.000 1.202 141 E HN 0.191 nan 8.360 nan 0.000 0.428 142 L N 0.277 121.465 121.223 -0.059 0.000 2.083 142 L HA -0.189 4.152 4.340 0.001 0.000 0.209 142 L C 2.152 178.924 176.870 -0.163 0.000 1.083 142 L CA 1.278 56.059 54.840 -0.098 0.000 0.752 142 L CB -0.084 41.923 42.059 -0.086 0.000 0.899 142 L HN 0.304 nan 8.230 nan 0.000 0.433 143 D N 0.442 120.616 120.400 -0.376 0.000 2.123 143 D HA -0.205 4.435 4.640 0.001 0.000 0.196 143 D C 2.056 178.352 176.300 -0.006 0.000 0.992 143 D CA 1.383 55.322 54.000 -0.103 0.000 0.833 143 D CB 0.217 40.962 40.800 -0.092 0.000 0.954 143 D HN 0.312 nan 8.370 nan 0.000 0.455 144 K N -0.040 120.330 120.400 -0.051 0.000 2.103 144 K HA -0.038 4.283 4.320 0.001 0.000 0.204 144 K C 2.235 178.837 176.600 0.004 0.000 1.052 144 K CA 0.305 56.579 56.287 -0.022 0.000 0.945 144 K CB 0.195 32.670 32.500 -0.042 0.000 0.722 144 K HN 0.010 nan 8.250 nan 0.000 0.443 145 V N 1.912 121.833 119.914 0.012 0.000 2.343 145 V HA -0.272 3.848 4.120 0.001 0.000 0.247 145 V C 2.619 178.744 176.094 0.052 0.000 1.051 145 V CA 2.425 64.749 62.300 0.041 0.000 1.036 145 V CB -0.958 30.901 31.823 0.061 0.000 0.654 145 V HN 0.561 nan 8.190 nan 0.000 0.451 146 T N -1.905 112.693 114.554 0.074 0.000 2.759 146 T HA -0.219 4.131 4.350 0.001 0.000 0.269 146 T C 1.681 176.412 174.700 0.052 0.000 1.042 146 T CA 1.508 63.660 62.100 0.086 0.000 1.140 146 T CB -0.318 68.645 68.868 0.158 0.000 0.864 146 T HN 0.462 nan 8.240 nan 0.000 0.455 147 E N 0.980 121.206 120.200 0.043 0.000 2.072 147 E HA 0.004 4.354 4.350 0.001 0.000 0.190 147 E C 2.584 179.193 176.600 0.015 0.000 0.982 147 E CA 0.741 57.157 56.400 0.025 0.000 0.803 147 E CB -0.707 29.005 29.700 0.020 0.000 0.755 147 E HN 0.456 nan 8.360 nan 0.000 0.453 148 V N 1.561 121.484 119.914 0.015 0.000 2.343 148 V HA -0.214 3.906 4.120 0.001 0.000 0.247 148 V C 2.373 178.472 176.094 0.009 0.000 1.051 148 V CA 1.438 63.745 62.300 0.010 0.000 1.036 148 V CB -0.438 31.393 31.823 0.014 0.000 0.654 148 V HN 0.195 nan 8.190 nan 0.000 0.451 149 L N -0.627 120.605 121.223 0.015 0.000 2.509 149 L HA 0.103 4.444 4.340 0.001 0.000 0.222 149 L C 0.859 177.725 176.870 -0.007 0.000 1.123 149 L CA 0.162 55.005 54.840 0.005 0.000 0.856 149 L CB -0.304 41.760 42.059 0.010 0.000 0.985 149 L HN 0.335 nan 8.230 nan 0.000 0.456 150 Q N 0.887 120.685 119.800 -0.004 0.000 2.451 150 Q HA -0.162 4.178 4.340 0.001 0.000 0.305 150 Q C 0.345 176.321 176.000 -0.040 0.000 1.345 150 Q CA 1.215 57.008 55.803 -0.016 0.000 0.854 150 Q CB -2.152 26.575 28.738 -0.019 0.000 1.162 150 Q HN 0.628 nan 8.270 nan 0.000 0.440 151 T N -0.799 113.738 114.554 -0.028 0.000 2.884 151 T HA 0.574 4.924 4.350 0.001 0.000 0.298 151 T C -1.270 173.374 174.700 -0.093 0.000 0.998 151 T CA -1.200 60.866 62.100 -0.057 0.000 1.124 151 T CB 1.842 70.707 68.868 -0.004 0.000 0.931 151 T HN 0.055 nan 8.240 nan 0.000 0.531 152 P HA 0.364 nan 4.420 nan 0.000 0.302 152 P C -0.366 176.860 177.300 -0.123 0.000 1.307 152 P CA -0.511 62.436 63.100 -0.254 0.000 0.754 152 P CB 0.474 31.770 31.700 -0.672 0.000 1.298 153 D N -1.676 118.695 120.400 -0.048 0.000 2.368 153 D HA 0.030 4.670 4.640 0.001 0.000 0.240 153 D C 0.372 176.718 176.300 0.077 0.000 1.169 153 D CA 0.514 54.486 54.000 -0.046 0.000 0.906 153 D CB -0.060 40.700 40.800 -0.067 0.000 1.187 153 D HN 0.422 nan 8.370 nan 0.000 0.435 154 H N -0.872 118.217 119.070 0.032 0.000 2.992 154 H HA -0.141 4.415 4.556 0.001 0.000 0.266 154 H C -0.986 174.513 175.328 0.286 0.000 1.200 154 H CA 0.416 56.409 56.048 -0.092 0.000 1.135 154 H CB -1.933 27.760 29.762 -0.115 0.000 1.282 154 H HN 0.007 nan 8.280 nan 0.000 0.351 155 V N 1.453 121.621 119.914 0.422 0.000 2.443 155 V HA 0.354 4.475 4.120 0.001 0.000 0.293 155 V C -0.070 176.213 176.094 0.315 0.000 1.021 155 V CA -0.700 61.816 62.300 0.360 0.000 0.848 155 V CB 2.216 34.121 31.823 0.137 0.000 0.998 155 V HN 0.124 nan 8.190 nan 0.000 0.424 156 L N 8.731 130.080 121.223 0.210 0.000 2.342 156 L HA 0.700 5.040 4.340 0.001 0.000 0.276 156 L C -2.612 174.269 176.870 0.019 0.000 0.997 156 L CA -1.762 53.109 54.840 0.051 0.000 0.838 156 L CB 2.103 44.000 42.059 -0.269 0.000 1.224 156 L HN 0.364 nan 8.230 nan 0.000 0.416 157 P HA 0.165 nan 4.420 nan 0.000 0.267 157 P C 0.141 177.440 177.300 -0.003 0.000 1.205 157 P CA 0.122 63.230 63.100 0.013 0.000 0.765 157 P CB 0.769 32.500 31.700 0.052 0.000 0.828 158 L N 2.829 123.988 121.223 -0.106 0.000 2.433 158 L HA 0.336 4.676 4.340 0.001 0.000 0.200 158 L C 0.373 177.301 176.870 0.098 0.000 1.059 158 L CA 0.518 55.319 54.840 -0.063 0.000 0.835 158 L CB -0.158 41.780 42.059 -0.203 0.000 1.076 158 L HN 0.367 nan 8.230 nan 0.000 0.481 159 F N -2.075 117.970 119.950 0.158 0.000 2.744 159 F HA 0.708 5.235 4.527 0.001 0.000 0.311 159 F C -0.284 175.620 175.800 0.173 0.000 1.144 159 F CA -1.226 56.883 58.000 0.181 0.000 0.938 159 F CB 0.213 39.340 39.000 0.210 0.000 1.292 159 F HN -0.159 nan 8.300 nan 0.000 0.444 160 G N 0.417 109.440 108.800 0.373 0.000 2.502 160 G HA2 0.634 4.595 3.960 0.001 0.000 0.305 160 G HA3 0.634 4.595 3.960 0.001 0.000 0.305 160 G C -2.147 172.874 174.900 0.201 0.000 1.190 160 G CA -0.965 44.148 45.100 0.021 0.000 0.933 160 G HN 0.931 nan 8.290 nan 0.000 0.503 161 L N 0.715 121.902 121.223 -0.061 0.000 2.457 161 L HA 0.682 5.022 4.340 0.001 0.000 0.266 161 L C 0.218 177.210 176.870 0.204 0.000 0.979 161 L CA -0.537 54.348 54.840 0.074 0.000 0.857 161 L CB 1.260 43.335 42.059 0.026 0.000 1.213 161 L HN 0.715 nan 8.230 nan 0.000 0.418 162 A N 4.769 127.831 122.820 0.405 0.000 2.362 162 A HA 0.727 5.047 4.320 0.001 0.000 0.276 162 A C -0.770 176.935 177.584 0.201 0.000 1.153 162 A CA -0.297 52.014 52.037 0.456 0.000 0.813 162 A CB 0.510 19.875 19.000 0.608 0.000 1.081 162 A HN 0.514 nan 8.150 nan 0.000 0.507 163 V N 1.860 121.767 119.914 -0.012 0.000 2.656 163 V HA 0.906 5.027 4.120 0.001 0.000 0.307 163 V C 0.545 176.336 176.094 -0.506 0.000 1.051 163 V CA 0.280 62.523 62.300 -0.096 0.000 0.893 163 V CB 1.641 33.582 31.823 0.198 0.000 0.999 163 V HN 1.533 nan 8.190 nan 0.000 0.426 164 G N 1.650 110.135 108.800 -0.525 0.000 2.430 164 G HA2 0.478 4.438 3.960 0.001 0.000 0.300 164 G HA3 0.478 4.438 3.960 0.001 0.000 0.300 164 G C -1.905 173.041 174.900 0.077 0.000 1.330 164 G CA -0.902 43.969 45.100 -0.382 0.000 0.813 164 G HN 0.685 nan 8.290 nan 0.000 0.487 165 H N 1.155 120.359 119.070 0.224 0.000 2.742 165 H HA 0.428 4.984 4.556 0.000 0.000 0.302 165 H C -2.108 173.420 175.328 0.333 0.000 1.069 165 H CA -0.785 55.402 56.048 0.231 0.000 1.446 165 H CB 1.052 30.898 29.762 0.141 0.000 1.462 165 H HN 0.131 nan 8.280 nan 0.000 0.499 166 P HA 0.044 nan 4.420 nan 0.000 0.271 166 P C -0.087 177.282 177.300 0.115 0.000 1.216 166 P CA -0.028 63.167 63.100 0.158 0.000 0.771 166 P CB 1.190 32.927 31.700 0.061 0.000 0.864 167 A N 3.448 126.297 122.820 0.048 0.000 2.115 167 A HA 0.120 4.440 4.320 0.001 0.000 0.211 167 A C 0.508 178.090 177.584 -0.002 0.000 1.169 167 A CA 0.826 52.886 52.037 0.039 0.000 0.787 167 A CB -0.128 18.897 19.000 0.042 0.000 0.858 167 A HN 0.537 nan 8.150 nan 0.000 0.474 168 N N 0.042 118.714 118.700 -0.047 0.000 2.369 168 N HA 0.287 5.028 4.740 0.001 0.000 0.287 168 N C -0.514 174.951 175.510 -0.075 0.000 1.067 168 N CA -0.572 52.446 53.050 -0.054 0.000 0.888 168 N CB 1.805 40.254 38.487 -0.063 0.000 1.616 168 N HN -0.094 nan 8.380 nan 0.000 0.482 169 L N 0.461 121.655 121.223 -0.049 0.000 2.554 169 L HA 0.076 4.417 4.340 0.001 0.000 0.226 169 L C 1.583 178.415 176.870 -0.063 0.000 1.137 169 L CA 1.036 55.846 54.840 -0.050 0.000 0.863 169 L CB -1.481 40.563 42.059 -0.025 0.000 0.985 169 L HN 0.825 nan 8.230 nan 0.000 0.451 170 S N -0.677 114.986 115.700 -0.061 0.000 3.469 170 S HA -0.119 4.352 4.470 0.001 0.000 0.628 170 S C 0.423 175.010 174.600 -0.022 0.000 2.687 170 S CA 0.929 59.100 58.200 -0.048 0.000 3.829 170 S CB -1.130 62.025 63.200 -0.075 0.000 0.258 170 S HN 0.645 nan 8.310 nan 0.000 1.222 171 G N 0.146 108.946 108.800 0.001 0.000 2.677 171 G HA2 0.568 4.528 3.960 0.001 0.000 0.291 171 G HA3 0.568 4.528 3.960 0.001 0.000 0.291 171 G C -1.730 173.195 174.900 0.043 0.000 1.435 171 G CA -0.671 44.448 45.100 0.032 0.000 0.826 171 G HN 0.719 nan 8.290 nan 0.000 0.491 172 K N 0.459 120.882 120.400 0.037 0.000 2.326 172 K HA 0.303 4.624 4.320 0.001 0.000 0.275 172 K C -0.115 176.486 176.600 0.002 0.000 1.018 172 K CA 0.078 56.365 56.287 0.001 0.000 0.962 172 K CB 1.015 33.510 32.500 -0.008 0.000 0.953 172 K HN 0.263 nan 8.250 nan 0.000 0.475 173 K N 3.274 123.617 120.400 -0.095 0.000 2.235 173 K HA 0.280 4.601 4.320 0.001 0.000 0.266 173 K C -2.420 174.028 176.600 -0.253 0.000 0.980 173 K CA -2.002 54.108 56.287 -0.296 0.000 0.849 173 K CB 1.270 33.676 32.500 -0.158 0.000 1.098 173 K HN 0.325 nan 8.250 nan 0.000 0.445 174 P HA 0.081 nan 4.420 nan 0.000 0.268 174 P C -0.620 176.647 177.300 -0.055 0.000 1.205 174 P CA -0.232 62.767 63.100 -0.169 0.000 0.771 174 P CB 0.624 32.221 31.700 -0.172 0.000 0.858 175 R N 1.578 122.028 120.500 -0.083 0.000 2.596 175 R HA 0.437 4.778 4.340 0.001 0.000 0.267 175 R C 0.297 176.298 176.300 -0.497 0.000 1.026 175 R CA -1.239 54.745 56.100 -0.193 0.000 1.087 175 R CB 0.230 30.423 30.300 -0.179 0.000 1.132 175 R HN 0.473 nan 8.270 nan 0.000 0.531 176 L N 2.677 123.330 121.223 -0.950 0.000 2.554 176 L HA -0.010 4.330 4.340 0.001 0.000 0.293 176 L C -1.656 174.788 176.870 -0.710 0.000 1.252 176 L CA -0.870 53.149 54.840 -1.369 0.000 0.862 176 L CB -0.201 41.276 42.059 -0.970 0.000 1.113 176 L HN 0.245 nan 8.230 nan 0.000 0.510 177 P HA -0.043 nan 4.420 nan 0.000 0.267 177 P C 0.230 177.364 177.300 -0.277 0.000 1.200 177 P CA -0.114 62.793 63.100 -0.322 0.000 0.772 177 P CB 0.512 32.060 31.700 -0.253 0.000 0.855 178 K N 2.387 122.668 120.400 -0.197 0.000 2.059 178 K HA -0.304 4.017 4.320 0.001 0.000 0.212 178 K C 1.436 177.953 176.600 -0.138 0.000 1.050 178 K CA 1.972 58.167 56.287 -0.153 0.000 0.927 178 K CB -0.129 32.296 32.500 -0.125 0.000 0.714 178 K HN 0.391 nan 8.250 nan 0.000 0.447 179 Q N -0.125 119.590 119.800 -0.142 0.000 2.291 179 Q HA -0.072 4.268 4.340 0.001 0.000 0.206 179 Q C 1.844 177.686 176.000 -0.263 0.000 0.976 179 Q CA 1.477 57.181 55.803 -0.165 0.000 0.875 179 Q CB -0.244 28.429 28.738 -0.108 0.000 0.927 179 Q HN 0.429 nan 8.270 nan 0.000 0.450 180 A N -0.082 122.584 122.820 -0.257 0.000 1.929 180 A HA -0.033 4.287 4.320 0.001 0.000 0.216 180 A C 2.126 179.548 177.584 -0.270 0.000 1.176 180 A CA 1.223 53.110 52.037 -0.251 0.000 0.628 180 A CB -0.172 18.651 19.000 -0.294 0.000 0.816 180 A HN 0.238 nan 8.150 nan 0.000 0.444 181 V N -2.342 117.417 119.914 -0.259 0.000 2.795 181 V HA 0.068 4.188 4.120 0.001 0.000 0.243 181 V C 0.812 176.802 176.094 -0.173 0.000 1.069 181 V CA 0.568 62.777 62.300 -0.152 0.000 1.089 181 V CB -0.435 31.325 31.823 -0.105 0.000 0.756 181 V HN 0.552 nan 8.190 nan 0.000 0.471 182 Y N 2.265 122.347 120.300 -0.364 0.000 2.326 182 Y HA 0.476 5.026 4.550 0.001 0.000 0.337 182 Y C -0.082 175.551 175.900 -0.445 0.000 1.023 182 Y CA -0.991 56.945 58.100 -0.274 0.000 1.143 182 Y CB 0.293 38.651 38.460 -0.169 0.000 1.183 182 Y HN 0.284 nan 8.280 nan 0.000 0.485 183 H N 5.108 123.764 119.070 -0.690 0.000 2.529 183 H HA 0.257 4.813 4.556 0.001 0.000 0.348 183 H C -0.951 173.983 175.328 -0.656 0.000 1.079 183 H CA -0.901 54.819 56.048 -0.548 0.000 1.198 183 H CB 1.773 31.291 29.762 -0.406 0.000 1.521 183 H HN 0.683 nan 8.280 nan 0.000 0.514 184 E N 1.992 122.000 120.200 -0.321 0.000 2.089 184 E HA 0.089 4.440 4.350 0.001 0.000 0.284 184 E C 0.061 176.596 176.600 -0.108 0.000 1.023 184 E CA -0.098 56.165 56.400 -0.228 0.000 0.819 184 E CB 0.646 30.281 29.700 -0.107 0.000 1.076 184 E HN 0.707 nan 8.360 nan 0.000 0.396 185 N N 0.390 119.036 118.700 -0.090 0.000 1.904 185 N HA -0.259 4.482 4.740 0.001 0.000 0.217 185 N C -0.149 175.343 175.510 -0.029 0.000 1.020 185 N CA 2.007 55.032 53.050 -0.042 0.000 3.606 185 N CB -0.790 37.684 38.487 -0.022 0.000 0.733 185 N HN 0.580 nan 8.380 nan 0.000 0.351 186 T N -3.824 110.716 114.554 -0.023 0.000 2.903 186 T HA 0.462 4.812 4.350 0.001 0.000 0.299 186 T C -0.935 173.769 174.700 0.006 0.000 1.093 186 T CA -0.761 61.340 62.100 0.001 0.000 1.002 186 T CB 1.942 70.818 68.868 0.014 0.000 1.127 186 T HN 0.250 nan 8.240 nan 0.000 0.488 187 Y N 2.588 122.790 120.300 -0.163 0.000 2.526 187 Y HA 0.291 4.842 4.550 0.001 0.000 0.330 187 Y C 0.655 176.507 175.900 -0.079 0.000 1.156 187 Y CA 0.034 57.929 58.100 -0.342 0.000 1.419 187 Y CB 0.550 38.785 38.460 -0.376 0.000 1.250 187 Y HN 0.800 nan 8.280 nan 0.000 0.540 188 N N 5.168 123.890 118.700 0.037 0.000 2.406 188 N HA 0.090 4.830 4.740 0.001 0.000 0.251 188 N C 0.104 175.756 175.510 0.236 0.000 1.069 188 N CA -0.208 52.930 53.050 0.147 0.000 0.947 188 N CB 1.023 39.577 38.487 0.112 0.000 1.111 188 N HN 0.563 nan 8.380 nan 0.000 0.497 189 V N 1.122 121.174 119.914 0.230 0.000 3.621 189 V HA 0.285 4.405 4.120 0.001 0.000 0.285 189 V C 0.636 176.800 176.094 0.118 0.000 1.346 189 V CA -0.553 61.865 62.300 0.197 0.000 1.104 189 V CB -1.306 30.585 31.823 0.114 0.000 0.913 189 V HN 0.570 nan 8.190 nan 0.000 0.432 190 N N 2.542 121.313 118.700 0.119 0.000 2.434 190 N HA 0.014 4.755 4.740 0.001 0.000 0.268 190 N C 1.532 177.123 175.510 0.135 0.000 1.256 190 N CA 0.978 54.087 53.050 0.099 0.000 0.914 190 N CB 1.126 39.662 38.487 0.082 0.000 1.088 190 N HN 0.552 nan 8.380 nan 0.000 0.478 191 T N 0.505 115.122 114.554 0.105 0.000 2.746 191 T HA -0.172 4.179 4.350 0.001 0.000 0.267 191 T C 1.091 175.905 174.700 0.191 0.000 1.039 191 T CA 1.265 63.446 62.100 0.134 0.000 1.142 191 T CB -0.199 68.712 68.868 0.073 0.000 0.866 191 T HN 0.412 nan 8.240 nan 0.000 0.444 192 D N 1.664 122.143 120.400 0.132 0.000 2.117 192 D HA -0.069 4.571 4.640 0.001 0.000 0.197 192 D C 2.021 178.407 176.300 0.143 0.000 0.987 192 D CA 1.188 55.259 54.000 0.119 0.000 0.829 192 D CB -0.512 40.327 40.800 0.065 0.000 0.961 192 D HN 0.381 nan 8.370 nan 0.000 0.460 193 D N -0.263 120.218 120.400 0.136 0.000 2.117 193 D HA -0.143 4.497 4.640 0.001 0.000 0.197 193 D C 1.850 178.260 176.300 0.183 0.000 0.987 193 D CA 0.422 54.502 54.000 0.134 0.000 0.829 193 D CB -0.506 40.356 40.800 0.103 0.000 0.961 193 D HN 0.188 nan 8.370 nan 0.000 0.460 194 F N 1.851 121.849 119.950 0.081 0.000 2.075 194 F HA -0.156 4.371 4.527 0.001 0.000 0.297 194 F C 2.366 178.223 175.800 0.094 0.000 1.113 194 F CA 1.509 59.560 58.000 0.085 0.000 1.218 194 F CB 0.032 39.092 39.000 0.100 0.000 0.984 194 F HN -0.202 nan 8.300 nan 0.000 0.472 195 R N -0.919 119.724 120.500 0.238 0.000 2.081 195 R HA -0.216 4.124 4.340 0.001 0.000 0.235 195 R C 2.460 178.794 176.300 0.057 0.000 1.131 195 R CA 1.553 57.735 56.100 0.136 0.000 0.960 195 R CB -1.097 29.315 30.300 0.187 0.000 0.856 195 R HN 0.509 nan 8.270 nan 0.000 0.436 196 H N 0.770 119.840 119.070 0.002 0.000 2.321 196 H HA -0.029 4.528 4.556 0.001 0.000 0.300 196 H C 0.263 175.558 175.328 -0.055 0.000 1.087 196 H CA 1.227 57.266 56.048 -0.016 0.000 1.319 196 H CB 0.191 29.951 29.762 -0.003 0.000 1.379 196 H HN 0.050 nan 8.280 nan 0.000 0.501 200 T N 0.516 114.974 114.554 -0.160 0.000 2.708 200 T HA -0.169 4.182 4.350 0.001 0.000 0.266 200 T C 1.471 176.143 174.700 -0.046 0.000 1.037 200 T CA 1.377 63.389 62.100 -0.147 0.000 1.146 200 T CB -0.414 68.313 68.868 -0.235 0.000 0.865 200 T HN 0.243 nan 8.240 nan 0.000 0.435 201 Y N 2.231 122.416 120.300 -0.193 0.000 2.181 201 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 201 Y C 2.119 177.951 175.900 -0.115 0.000 1.146 201 Y CA 1.058 59.038 58.100 -0.201 0.000 1.164 201 Y CB -0.634 37.646 38.460 -0.299 0.000 0.982 201 Y HN 0.137 nan 8.280 nan 0.000 0.515 202 D N -0.012 120.356 120.400 -0.053 0.000 2.149 202 D HA -0.188 4.452 4.640 0.001 0.000 0.198 202 D C 2.140 178.388 176.300 -0.087 0.000 0.990 202 D CA 1.370 55.334 54.000 -0.060 0.000 0.839 202 D CB -0.211 40.611 40.800 0.035 0.000 0.948 202 D HN 0.367 nan 8.370 nan 0.000 0.460 203 K N 0.063 120.419 120.400 -0.073 0.000 2.062 203 K HA -0.086 4.234 4.320 0.001 0.000 0.205 203 K C 1.915 178.463 176.600 -0.086 0.000 1.051 203 K CA 1.224 57.475 56.287 -0.061 0.000 0.941 203 K CB 0.015 32.486 32.500 -0.048 0.000 0.719 203 K HN -0.023 nan 8.250 nan 0.000 0.440 204 T N 2.103 116.586 114.554 -0.117 0.000 2.684 204 T HA -0.143 4.207 4.350 0.001 0.000 0.267 204 T C 1.790 176.372 174.700 -0.196 0.000 1.036 204 T CA 1.323 63.347 62.100 -0.127 0.000 1.148 204 T CB -0.063 68.742 68.868 -0.104 0.000 0.863 204 T HN 0.122 nan 8.240 nan 0.000 0.436 205 I N 1.038 121.398 120.570 -0.351 0.000 2.233 205 I HA -0.068 4.103 4.170 0.001 0.000 0.243 205 I C 2.747 178.690 176.117 -0.289 0.000 1.093 205 I CA 1.033 62.069 61.300 -0.440 0.000 1.380 205 I CB -1.587 36.095 38.000 -0.529 0.000 1.067 205 I HN 0.236 nan 8.210 nan 0.000 0.413 206 S N 0.829 116.465 115.700 -0.107 0.000 2.359 206 S HA -0.218 4.253 4.470 0.001 0.000 0.224 206 S C 1.697 176.308 174.600 0.018 0.000 1.035 206 S CA 1.895 60.108 58.200 0.023 0.000 1.018 206 S CB -0.200 63.015 63.200 0.026 0.000 0.876 206 S HN 0.361 nan 8.310 nan 0.000 0.448 207 D N -0.306 120.083 120.400 -0.019 0.000 2.117 207 D HA -0.097 4.543 4.640 0.001 0.000 0.197 207 D C 1.586 177.882 176.300 -0.007 0.000 0.987 207 D CA 1.323 55.317 54.000 -0.009 0.000 0.829 207 D CB -0.620 40.170 40.800 -0.016 0.000 0.961 207 D HN 0.632 nan 8.370 nan 0.000 0.460 208 Y N 0.333 120.528 120.300 -0.174 0.000 2.128 208 Y HA -0.350 4.200 4.550 0.001 0.000 0.284 208 Y C 1.987 177.818 175.900 -0.114 0.000 1.154 208 Y CA 1.684 59.664 58.100 -0.201 0.000 1.149 208 Y CB -0.413 37.840 38.460 -0.346 0.000 0.976 208 Y HN -0.023 nan 8.280 nan 0.000 0.505 209 Y N 0.243 120.593 120.300 0.084 0.000 2.200 209 Y HA -0.133 4.418 4.550 0.000 0.000 0.290 209 Y C 2.562 178.425 175.900 -0.062 0.000 1.137 209 Y CA 1.299 59.398 58.100 -0.001 0.000 1.163 209 Y CB -0.771 37.728 38.460 0.065 0.000 0.988 209 Y HN 0.058 nan 8.280 nan 0.000 0.518 210 R N 0.114 120.674 120.500 0.099 0.000 2.081 210 R HA -0.213 4.127 4.340 0.001 0.000 0.235 210 R C 2.084 178.375 176.300 -0.014 0.000 1.131 210 R CA 1.625 57.746 56.100 0.035 0.000 0.960 210 R CB -0.448 29.866 30.300 0.024 0.000 0.856 210 R HN 0.316 nan 8.270 nan 0.000 0.436 211 E N 1.048 121.216 120.200 -0.053 0.000 2.209 211 E HA -0.176 4.175 4.350 0.001 0.000 0.196 211 E C 1.576 178.118 176.600 -0.096 0.000 0.993 211 E CA 1.413 57.764 56.400 -0.082 0.000 0.819 211 E CB 0.040 29.673 29.700 -0.112 0.000 0.745 211 E HN 0.156 nan 8.360 nan 0.000 0.477 212 R N -1.185 119.246 120.500 -0.115 0.000 2.312 212 R HA 0.133 4.473 4.340 0.001 0.000 0.205 212 R C 0.692 176.961 176.300 -0.051 0.000 0.904 212 R CA 1.164 57.202 56.100 -0.104 0.000 1.052 212 R CB 0.563 30.773 30.300 -0.151 0.000 1.014 212 R HN 0.221 nan 8.270 nan 0.000 0.503 213 T N -2.915 111.620 114.554 -0.030 0.000 3.442 213 T HA 0.171 4.521 4.350 0.001 0.000 0.295 213 T C -0.152 174.539 174.700 -0.015 0.000 1.007 213 T CA -0.675 61.414 62.100 -0.018 0.000 0.962 213 T CB 0.053 68.916 68.868 -0.008 0.000 1.187 213 T HN -0.014 nan 8.240 nan 0.000 0.490 214 N N 1.540 120.229 118.700 -0.019 0.000 2.721 214 N HA -0.196 4.545 4.740 0.001 0.000 0.249 214 N C 1.263 176.767 175.510 -0.010 0.000 1.072 214 N CA 1.616 54.657 53.050 -0.015 0.000 0.710 214 N CB -1.625 36.854 38.487 -0.014 0.000 0.993 214 N HN 1.244 nan 8.380 nan 0.000 0.547 215 G N -1.260 107.536 108.800 -0.006 0.000 2.162 215 G HA2 -0.416 3.545 3.960 0.001 0.000 0.260 215 G HA3 -0.416 3.545 3.960 0.001 0.000 0.260 215 G C 1.025 175.928 174.900 0.006 0.000 0.976 215 G CA 1.068 46.169 45.100 0.002 0.000 0.655 215 G HN 0.577 nan 8.290 nan 0.000 0.533 216 K N -0.525 119.876 120.400 0.002 0.000 2.186 216 K HA 0.092 4.412 4.320 0.001 0.000 0.202 216 K C 1.498 178.096 176.600 -0.002 0.000 1.052 216 K CA 0.397 56.683 56.287 -0.003 0.000 0.965 216 K CB 0.272 32.766 32.500 -0.010 0.000 0.746 216 K HN 0.309 nan 8.250 nan 0.000 0.457 217 R N 2.288 122.791 120.500 0.005 0.000 2.198 217 R HA 0.017 4.357 4.340 0.001 0.000 0.339 217 R C -0.070 176.268 176.300 0.063 0.000 1.020 217 R CA 0.036 56.134 56.100 -0.002 0.000 0.864 217 R CB 0.422 30.698 30.300 -0.040 0.000 1.105 217 R HN 0.233 nan 8.270 nan 0.000 0.463 218 E N 3.172 123.404 120.200 0.054 0.000 2.714 218 E HA 0.014 4.365 4.350 0.001 0.000 0.219 218 E C -0.817 175.848 176.600 0.110 0.000 0.979 218 E CA -0.412 56.044 56.400 0.092 0.000 1.092 218 E CB 0.288 30.016 29.700 0.048 0.000 1.049 218 E HN 0.702 nan 8.360 nan 0.000 0.487 219 E N 1.902 122.165 120.200 0.106 0.000 2.442 219 E HA 0.050 4.401 4.350 0.001 0.000 0.262 219 E C 0.182 176.894 176.600 0.187 0.000 1.004 219 E CA 0.216 56.672 56.400 0.092 0.000 0.928 219 E CB 0.376 30.074 29.700 -0.003 0.000 0.937 219 E HN 0.133 nan 8.360 nan 0.000 0.446 220 T N -0.086 114.530 114.554 0.104 0.000 2.847 220 T HA 0.035 4.386 4.350 0.001 0.000 0.279 220 T C 0.374 175.160 174.700 0.143 0.000 0.984 220 T CA -0.697 61.462 62.100 0.098 0.000 0.988 220 T CB 0.883 69.791 68.868 0.066 0.000 1.040 220 T HN 0.823 nan 8.240 nan 0.000 0.528 221 W N 1.218 122.468 121.300 -0.083 0.000 2.355 221 W HA -0.136 4.524 4.660 0.001 0.000 0.309 221 W C 2.736 179.278 176.519 0.038 0.000 1.206 221 W CA 2.559 59.875 57.345 -0.049 0.000 1.284 221 W CB -0.734 28.597 29.460 -0.214 0.000 1.145 221 W HN 0.879 nan 8.180 nan 0.000 0.502 222 S N -0.286 115.498 115.700 0.140 0.000 2.383 222 S HA -0.250 4.220 4.470 0.001 0.000 0.229 222 S C 1.514 176.041 174.600 -0.122 0.000 1.030 222 S CA 1.730 59.908 58.200 -0.037 0.000 1.002 222 S CB -0.857 62.427 63.200 0.140 0.000 0.829 222 S HN 0.254 nan 8.310 nan 0.000 0.467 223 D N 1.271 121.632 120.400 -0.065 0.000 2.117 223 D HA -0.078 4.562 4.640 0.001 0.000 0.198 223 D C 2.155 178.352 176.300 -0.171 0.000 0.982 223 D CA 1.244 55.191 54.000 -0.088 0.000 0.828 223 D CB -0.551 40.220 40.800 -0.048 0.000 0.967 223 D HN 0.644 nan 8.370 nan 0.000 0.464 224 Q N 0.295 119.971 119.800 -0.205 0.000 2.020 224 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 224 Q C 2.446 178.195 176.000 -0.418 0.000 0.982 224 Q CA 1.577 57.173 55.803 -0.345 0.000 0.838 224 Q CB -0.095 28.515 28.738 -0.214 0.000 0.899 224 Q HN 0.391 nan 8.270 nan 0.000 0.423 225 I N -1.485 118.855 120.570 -0.383 0.000 2.286 225 I HA -0.233 3.938 4.170 0.001 0.000 0.248 225 I C 2.009 178.048 176.117 -0.129 0.000 1.115 225 I CA 1.395 62.545 61.300 -0.251 0.000 1.392 225 I CB -0.515 37.107 38.000 -0.630 0.000 1.065 225 I HN 0.135 nan 8.210 nan 0.000 0.418 226 L N 0.806 121.925 121.223 -0.175 0.000 2.093 226 L HA -0.132 4.208 4.340 0.001 0.000 0.208 226 L C 2.407 179.240 176.870 -0.062 0.000 1.085 226 L CA 1.218 56.005 54.840 -0.088 0.000 0.755 226 L CB -0.944 41.071 42.059 -0.074 0.000 0.904 226 L HN 0.347 nan 8.230 nan 0.000 0.435 227 N N -0.093 118.533 118.700 -0.123 0.000 2.188 227 N HA -0.083 4.658 4.740 0.001 0.000 0.184 227 N C 0.897 176.380 175.510 -0.046 0.000 1.018 227 N CA 0.765 53.741 53.050 -0.123 0.000 0.858 227 N CB -0.254 38.101 38.487 -0.221 0.000 0.989 227 N HN 0.131 nan 8.380 nan 0.000 0.426 231 Q N 1.063 120.904 119.800 0.068 0.000 2.187 231 Q HA 0.026 4.366 4.340 0.001 0.000 0.199 231 Q C 1.054 177.107 176.000 0.087 0.000 0.957 231 Q CA 1.516 57.364 55.803 0.075 0.000 0.857 231 Q CB 0.320 29.114 28.738 0.093 0.000 0.929 231 Q HN 0.169 nan 8.270 nan 0.000 0.453 232 K N 1.268 121.728 120.400 0.100 0.000 3.082 232 K HA 0.186 4.506 4.320 0.001 0.000 0.203 232 K C -2.173 174.476 176.600 0.082 0.000 1.177 232 K CA -0.969 55.372 56.287 0.091 0.000 1.041 232 K CB -0.003 32.550 32.500 0.088 0.000 1.312 232 K HN 0.075 nan 8.250 nan 0.000 0.526 233 P HA -0.179 nan 4.420 nan 0.000 0.219 233 P C -0.257 177.088 177.300 0.074 0.000 1.150 233 P CA 0.243 63.384 63.100 0.068 0.000 0.814 233 P CB 0.044 31.781 31.700 0.062 0.000 0.787 234 R N -0.105 120.463 120.500 0.115 0.000 3.322 234 R HA -0.141 4.200 4.340 0.001 0.000 0.253 234 R C 1.244 177.583 176.300 0.065 0.000 0.987 234 R CA 0.703 56.901 56.100 0.162 0.000 0.666 234 R CB -2.868 27.498 30.300 0.110 0.000 1.072 234 R HN 0.463 nan 8.270 nan 0.000 0.447 235 T N -2.540 112.078 114.554 0.106 0.000 2.778 235 T HA -0.305 4.045 4.350 0.001 0.000 0.269 235 T C 1.677 176.412 174.700 0.057 0.000 1.050 235 T CA 1.606 63.745 62.100 0.066 0.000 1.137 235 T CB -0.427 68.488 68.868 0.078 0.000 0.860 235 T HN 0.682 nan 8.240 nan 0.000 0.468 236 Y N 1.780 122.107 120.300 0.044 0.000 2.298 236 Y HA 0.055 4.605 4.550 0.001 0.000 0.287 236 Y C 1.945 177.905 175.900 0.100 0.000 1.164 236 Y CA 0.491 58.625 58.100 0.058 0.000 1.229 236 Y CB -0.889 37.590 38.460 0.032 0.000 0.977 236 Y HN 0.194 nan 8.280 nan 0.000 0.538 237 L N 0.706 121.516 121.223 -0.688 0.000 2.191 237 L HA -0.202 4.138 4.340 0.001 0.000 0.212 237 L C 1.970 178.753 176.870 -0.144 0.000 1.103 237 L CA 1.076 55.631 54.840 -0.476 0.000 0.769 237 L CB -0.660 41.153 42.059 -0.411 0.000 0.908 237 L HN 0.304 nan 8.230 nan 0.000 0.438 238 N N 0.259 118.909 118.700 -0.085 0.000 2.061 238 N HA -0.201 4.540 4.740 0.001 0.000 0.193 238 N C 1.404 176.896 175.510 -0.031 0.000 1.030 238 N CA 1.643 54.669 53.050 -0.041 0.000 0.856 238 N CB -0.284 38.197 38.487 -0.010 0.000 1.023 238 N HN 0.374 nan 8.380 nan 0.000 0.424 239 D N -1.079 119.329 120.400 0.013 0.000 2.262 239 D HA -0.052 4.589 4.640 0.001 0.000 0.212 239 D C 1.809 178.136 176.300 0.044 0.000 0.964 239 D CA 0.258 54.277 54.000 0.033 0.000 0.875 239 D CB -0.402 40.442 40.800 0.073 0.000 0.996 239 D HN 0.251 nan 8.370 nan 0.000 0.497 240 Y N 2.095 122.391 120.300 -0.007 0.000 2.224 240 Y HA -0.219 4.332 4.550 0.001 0.000 0.289 240 Y C 2.201 178.100 175.900 -0.001 0.000 1.146 240 Y CA 1.092 59.210 58.100 0.030 0.000 1.182 240 Y CB -0.224 38.300 38.460 0.107 0.000 0.983 240 Y HN -0.251 nan 8.280 nan 0.000 0.524 241 V N 0.583 120.468 119.914 -0.048 0.000 2.332 241 V HA -0.347 3.774 4.120 0.001 0.000 0.248 241 V C 2.207 178.234 176.094 -0.113 0.000 1.055 241 V CA 2.382 64.623 62.300 -0.098 0.000 1.038 241 V CB -0.521 31.199 31.823 -0.171 0.000 0.651 241 V HN 0.371 nan 8.190 nan 0.000 0.450 242 K N -0.270 120.052 120.400 -0.131 0.000 2.057 242 K HA -0.228 4.092 4.320 0.001 0.000 0.207 242 K C 2.210 178.727 176.600 -0.138 0.000 1.049 242 K CA 1.642 57.861 56.287 -0.113 0.000 0.931 242 K CB -0.206 32.242 32.500 -0.087 0.000 0.714 242 K HN 0.531 nan 8.250 nan 0.000 0.440 243 E N 1.208 121.295 120.200 -0.189 0.000 2.160 243 E HA -0.185 4.165 4.350 0.001 0.000 0.195 243 E C 1.285 177.717 176.600 -0.280 0.000 0.991 243 E CA 1.078 57.341 56.400 -0.227 0.000 0.810 243 E CB 0.277 29.809 29.700 -0.279 0.000 0.742 243 E HN 0.083 nan 8.360 nan 0.000 0.466 244 K N -0.926 119.289 120.400 -0.309 0.000 2.487 244 K HA 0.035 4.355 4.320 0.001 0.000 0.192 244 K C 0.995 177.411 176.600 -0.307 0.000 1.027 244 K CA 0.785 56.944 56.287 -0.214 0.000 1.054 244 K CB 0.882 33.351 32.500 -0.052 0.000 0.824 244 K HN 0.320 nan 8.250 nan 0.000 0.510 245 G N 1.202 109.812 108.800 -0.316 0.000 2.134 245 G HA2 -0.219 3.741 3.960 0.001 0.000 0.209 245 G HA3 -0.219 3.741 3.960 0.001 0.000 0.209 245 G C -0.201 174.517 174.900 -0.303 0.000 0.993 245 G CA -0.449 44.381 45.100 -0.451 0.000 0.669 245 G HN 0.175 nan 8.290 nan 0.000 0.519 246 F N -0.446 119.436 119.950 -0.113 0.000 2.538 246 F HA 0.690 5.217 4.527 0.001 0.000 0.325 246 F C 0.986 176.608 175.800 -0.296 0.000 1.066 246 F CA -0.598 57.328 58.000 -0.123 0.000 0.946 246 F CB 1.710 40.635 39.000 -0.124 0.000 1.199 246 F HN 0.041 nan 8.300 nan 0.000 0.473 247 N N 2.817 121.456 118.700 -0.103 0.000 2.727 247 N HA -0.266 4.475 4.740 0.001 0.000 0.251 247 N C -0.704 174.734 175.510 -0.120 0.000 1.040 247 N CA 1.051 53.959 53.050 -0.236 0.000 0.712 247 N CB -0.740 37.313 38.487 -0.724 0.000 0.912 247 N HN 0.737 nan 8.380 nan 0.000 0.545 248 K N -1.282 119.089 120.400 -0.049 0.000 4.278 248 K HA -0.244 4.077 4.320 0.001 0.000 0.306 248 K C -0.866 175.712 176.600 -0.036 0.000 1.041 248 K CA 1.204 57.474 56.287 -0.029 0.000 0.957 248 K CB -1.752 30.739 32.500 -0.015 0.000 1.522 248 K HN 0.614 nan 8.250 nan 0.000 0.437 249 N N 0.000 118.679 118.700 -0.035 0.000 1.763 249 N HA 0.000 4.740 4.740 0.001 0.000 0.220 249 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 249 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667