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_B 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 0.000 175.504 175.510 -0.010 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.012 0.000 0.885 2 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 3 N N 0.577 119.273 118.700 -0.006 0.000 2.142 3 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 3 N C 0.837 176.346 175.510 -0.003 0.000 1.023 3 N CA 1.649 54.697 53.050 -0.003 0.000 0.852 3 N CB 0.282 38.769 38.487 -0.000 0.000 0.998 3 N HN 0.523 nan 8.380 nan 0.000 0.424 4 T N 1.753 116.304 114.554 -0.005 0.000 2.708 4 T HA -0.066 4.283 4.350 -0.000 0.000 0.266 4 T C 2.035 176.729 174.700 -0.009 0.000 1.037 4 T CA 0.837 62.933 62.100 -0.006 0.000 1.146 4 T CB -0.193 68.670 68.868 -0.009 0.000 0.865 4 T HN 0.175 nan 8.240 nan 0.000 0.435 5 I N 0.859 121.420 120.570 -0.014 0.000 2.286 5 I HA -0.156 4.013 4.170 -0.000 0.000 0.248 5 I C 2.655 178.763 176.117 -0.015 0.000 1.115 5 I CA 1.335 62.623 61.300 -0.019 0.000 1.392 5 I CB -0.392 37.592 38.000 -0.026 0.000 1.065 5 I HN 0.324 nan 8.210 nan 0.000 0.418 6 E N 0.270 120.464 120.200 -0.010 0.000 2.077 6 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 6 E C 2.171 178.772 176.600 0.002 0.000 0.989 6 E CA 1.854 58.251 56.400 -0.007 0.000 0.800 6 E CB -0.104 29.592 29.700 -0.006 0.000 0.746 6 E HN 0.459 nan 8.360 nan 0.000 0.452 7 T N 1.337 115.895 114.554 0.007 0.000 2.708 7 T HA -0.144 4.205 4.350 -0.000 0.000 0.266 7 T C 1.977 176.695 174.700 0.030 0.000 1.037 7 T CA 0.965 63.076 62.100 0.019 0.000 1.146 7 T CB -0.214 68.664 68.868 0.018 0.000 0.865 7 T HN 0.101 nan 8.240 nan 0.000 0.435 8 I N 0.815 121.394 120.570 0.014 0.000 2.127 8 I HA -0.169 4.001 4.170 -0.000 0.000 0.241 8 I C 2.198 178.330 176.117 0.026 0.000 1.075 8 I CA 1.396 62.702 61.300 0.010 0.000 1.334 8 I CB -0.392 37.596 38.000 -0.019 0.000 1.040 8 I HN 0.196 nan 8.210 nan 0.000 0.405 9 L N 0.194 121.421 121.223 0.007 0.000 2.275 9 L HA -0.160 4.179 4.340 -0.000 0.000 0.215 9 L C 1.948 178.827 176.870 0.015 0.000 1.119 9 L CA 0.934 55.775 54.840 0.002 0.000 0.790 9 L CB -0.670 41.377 42.059 -0.019 0.000 0.919 9 L HN 0.315 nan 8.230 nan 0.000 0.443 10 N N -0.833 117.881 118.700 0.023 0.000 2.467 10 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 10 N C 0.909 176.426 175.510 0.011 0.000 1.106 10 N CA 0.004 53.060 53.050 0.010 0.000 0.892 10 N CB -0.062 38.429 38.487 0.007 0.000 0.969 10 N HN 0.252 nan 8.380 nan 0.000 0.454 11 H N 1.469 120.528 119.070 -0.017 0.000 3.115 11 H HA -0.023 4.533 4.556 -0.000 0.000 0.324 11 H C -0.206 175.114 175.328 -0.014 0.000 1.007 11 H CA 0.555 56.597 56.048 -0.009 0.000 1.385 11 H CB 0.405 30.162 29.762 -0.009 0.000 1.351 11 H HN 0.215 nan 8.280 nan 0.000 0.592 12 R N 3.017 122.928 120.500 -0.981 0.000 2.643 12 R HA 0.230 4.569 4.340 -0.000 0.000 0.269 12 R C -1.458 174.432 176.300 -0.684 0.000 1.037 12 R CA -0.858 54.754 56.100 -0.814 0.000 0.894 12 R CB 0.564 30.676 30.300 -0.314 0.000 1.238 12 R HN 0.480 nan 8.270 nan 0.000 0.459 13 S N 2.692 118.182 115.700 -0.350 0.000 2.533 13 S HA 0.281 4.750 4.470 -0.000 0.000 0.282 13 S C 0.386 174.907 174.600 -0.133 0.000 1.304 13 S CA -0.315 57.850 58.200 -0.058 0.000 1.063 13 S CB 0.125 63.350 63.200 0.041 0.000 0.881 13 S HN 0.357 nan 8.310 nan 0.000 0.493 14 I N 3.891 124.394 120.570 -0.112 0.000 2.339 14 I HA 0.334 4.503 4.170 -0.000 0.000 0.290 14 I C 0.979 176.775 176.117 -0.535 0.000 0.994 14 I CA -0.047 61.062 61.300 -0.318 0.000 1.191 14 I CB 1.226 39.041 38.000 -0.308 0.000 1.343 14 I HN 0.697 nan 8.210 nan 0.000 0.458 15 R N 2.705 122.829 120.500 -0.627 0.000 2.543 15 R HA 0.198 4.538 4.340 -0.000 0.000 0.323 15 R C 0.105 176.086 176.300 -0.531 0.000 1.002 15 R CA -0.031 55.575 56.100 -0.823 0.000 1.106 15 R CB 0.822 30.483 30.300 -1.065 0.000 1.280 15 R HN 0.517 nan 8.270 nan 0.000 0.549 16 S N 0.667 115.999 115.700 -0.613 0.000 2.775 16 S HA 0.525 4.994 4.470 -0.000 0.000 0.277 16 S C -1.217 173.130 174.600 -0.421 0.000 1.156 16 S CA -0.646 57.359 58.200 -0.324 0.000 1.081 16 S CB 0.331 63.425 63.200 -0.176 0.000 1.054 16 S HN 0.075 nan 8.310 nan 0.000 0.482 17 F N 1.849 121.852 119.950 0.087 0.000 2.575 17 F HA 0.580 5.107 4.527 -0.001 0.000 0.330 17 F C 1.253 177.112 175.800 0.098 0.000 1.056 17 F CA -0.684 57.377 58.000 0.102 0.000 0.964 17 F CB 1.529 40.605 39.000 0.126 0.000 1.258 17 F HN 0.520 nan 8.300 nan 0.000 0.484 18 T N -2.762 111.985 114.554 0.321 0.000 2.788 18 T HA 0.157 4.507 4.350 -0.000 0.000 0.280 18 T C 0.582 175.398 174.700 0.193 0.000 0.984 18 T CA -0.418 61.801 62.100 0.199 0.000 0.972 18 T CB 0.779 69.739 68.868 0.153 0.000 1.039 18 T HN 0.637 nan 8.240 nan 0.000 0.530 19 D N -1.263 119.210 120.400 0.122 0.000 2.349 19 D HA -0.045 4.594 4.640 -0.000 0.000 0.224 19 D C 0.703 177.055 176.300 0.087 0.000 1.029 19 D CA 0.039 54.097 54.000 0.097 0.000 0.879 19 D CB -0.496 40.343 40.800 0.065 0.000 0.906 19 D HN 0.723 nan 8.370 nan 0.000 0.528 20 Q N 0.922 120.779 119.800 0.095 0.000 2.262 20 Q HA 0.151 4.491 4.340 -0.000 0.000 0.272 20 Q C -0.171 175.927 176.000 0.162 0.000 1.076 20 Q CA -0.223 55.623 55.803 0.072 0.000 0.905 20 Q CB 0.407 29.093 28.738 -0.087 0.000 1.182 20 Q HN 0.286 nan 8.270 nan 0.000 0.390 21 L N 3.983 125.268 121.223 0.103 0.000 2.464 21 L HA 0.198 4.538 4.340 -0.000 0.000 0.264 21 L C 0.348 177.287 176.870 0.114 0.000 1.199 21 L CA -0.511 54.386 54.840 0.095 0.000 0.818 21 L CB 0.301 42.392 42.059 0.054 0.000 1.102 21 L HN 0.537 nan 8.230 nan 0.000 0.473 22 L N 1.054 122.318 121.223 0.068 0.000 2.439 22 L HA 0.166 4.506 4.340 -0.000 0.000 0.269 22 L C 0.850 177.721 176.870 0.001 0.000 1.179 22 L CA -0.334 54.532 54.840 0.044 0.000 0.828 22 L CB 0.792 42.848 42.059 -0.004 0.000 1.106 22 L HN 0.725 nan 8.230 nan 0.000 0.467 23 T N -0.870 113.699 114.554 0.024 0.000 2.828 23 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 23 T C 1.143 175.825 174.700 -0.031 0.000 1.019 23 T CA -0.174 61.928 62.100 0.003 0.000 1.031 23 T CB 1.502 70.386 68.868 0.027 0.000 1.001 23 T HN 0.651 nan 8.240 nan 0.000 0.531 24 A N 0.020 122.820 122.820 -0.032 0.000 1.972 24 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 24 A C 2.295 179.871 177.584 -0.013 0.000 1.169 24 A CA 1.779 53.793 52.037 -0.038 0.000 0.635 24 A CB -1.064 17.921 19.000 -0.025 0.000 0.810 24 A HN 1.031 nan 8.150 nan 0.000 0.446 25 E N -0.171 120.030 120.200 0.002 0.000 2.072 25 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 25 E C 1.888 178.500 176.600 0.021 0.000 0.985 25 E CA 1.312 57.719 56.400 0.013 0.000 0.801 25 E CB -0.111 29.599 29.700 0.017 0.000 0.750 25 E HN 0.759 nan 8.360 nan 0.000 0.452 26 E N 0.328 120.542 120.200 0.023 0.000 2.047 26 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 26 E C 2.210 178.841 176.600 0.052 0.000 0.987 26 E CA 1.175 57.596 56.400 0.035 0.000 0.799 26 E CB -0.056 29.668 29.700 0.040 0.000 0.752 26 E HN 0.339 nan 8.360 nan 0.000 0.449 27 I N 1.155 121.752 120.570 0.044 0.000 2.226 27 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 27 I C 2.263 178.438 176.117 0.096 0.000 1.100 27 I CA 1.370 62.732 61.300 0.104 0.000 1.374 27 I CB -0.211 37.755 38.000 -0.056 0.000 1.057 27 I HN 0.102 nan 8.210 nan 0.000 0.413 28 D N 0.393 120.821 120.400 0.047 0.000 2.104 28 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 28 D C 2.068 178.392 176.300 0.040 0.000 0.994 28 D CA 1.888 55.914 54.000 0.042 0.000 0.830 28 D CB 0.085 40.901 40.800 0.027 0.000 0.959 28 D HN 0.160 nan 8.370 nan 0.000 0.452 29 T N 0.073 114.647 114.554 0.033 0.000 2.708 29 T HA -0.117 4.232 4.350 -0.000 0.000 0.266 29 T C 2.028 176.736 174.700 0.015 0.000 1.037 29 T CA 0.931 63.046 62.100 0.024 0.000 1.146 29 T CB -0.334 68.547 68.868 0.022 0.000 0.865 29 T HN 0.156 nan 8.240 nan 0.000 0.435 30 L N 0.614 121.843 121.223 0.009 0.000 2.046 30 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 30 L C 2.676 179.510 176.870 -0.060 0.000 1.077 30 L CA 0.997 55.807 54.840 -0.049 0.000 0.747 30 L CB -0.707 41.294 42.059 -0.097 0.000 0.896 30 L HN 0.156 nan 8.230 nan 0.000 0.432 31 V N -0.127 119.784 119.914 -0.005 0.000 2.307 31 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 31 V C 2.456 178.581 176.094 0.052 0.000 1.045 31 V CA 1.761 64.078 62.300 0.028 0.000 1.024 31 V CB -0.506 31.364 31.823 0.078 0.000 0.651 31 V HN 0.406 nan 8.190 nan 0.000 0.449 32 K N 0.055 120.483 120.400 0.046 0.000 2.097 32 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 32 K C 2.422 179.052 176.600 0.049 0.000 1.049 32 K CA 1.713 58.031 56.287 0.052 0.000 0.933 32 K CB -0.317 32.208 32.500 0.041 0.000 0.717 32 K HN 0.370 nan 8.250 nan 0.000 0.442 33 S N 0.868 116.585 115.700 0.027 0.000 2.356 33 S HA -0.163 4.306 4.470 -0.000 0.000 0.223 33 S C 2.142 176.755 174.600 0.022 0.000 1.032 33 S CA 1.260 59.469 58.200 0.016 0.000 1.005 33 S CB -0.264 62.934 63.200 -0.005 0.000 0.867 33 S HN 0.449 nan 8.310 nan 0.000 0.449 34 A N 1.480 124.316 122.820 0.027 0.000 1.883 34 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 34 A C 2.086 179.718 177.584 0.080 0.000 1.186 34 A CA 1.522 53.586 52.037 0.046 0.000 0.624 34 A CB -0.708 18.360 19.000 0.114 0.000 0.822 34 A HN 0.553 nan 8.150 nan 0.000 0.444 35 Q N -0.859 119.030 119.800 0.148 0.000 2.226 35 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 35 Q C 2.186 178.291 176.000 0.174 0.000 0.975 35 Q CA 1.042 56.984 55.803 0.233 0.000 0.866 35 Q CB -0.348 28.507 28.738 0.195 0.000 0.915 35 Q HN 0.697 nan 8.270 nan 0.000 0.440 36 A N 1.034 123.917 122.820 0.105 0.000 2.172 36 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 36 A C 1.123 178.748 177.584 0.068 0.000 1.154 36 A CA 0.554 52.639 52.037 0.080 0.000 0.701 36 A CB -0.329 18.701 19.000 0.050 0.000 0.789 36 A HN 0.327 nan 8.150 nan 0.000 0.465 37 A N 0.051 122.907 122.820 0.059 0.000 2.448 37 A HA 0.464 4.784 4.320 -0.000 0.000 0.239 37 A C 0.861 178.486 177.584 0.068 0.000 1.080 37 A CA -0.004 52.053 52.037 0.034 0.000 0.779 37 A CB -0.091 18.902 19.000 -0.013 0.000 1.026 37 A HN 0.387 nan 8.150 nan 0.000 0.499 38 S N -0.268 115.459 115.700 0.045 0.000 2.569 38 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 38 S C 0.447 175.105 174.600 0.097 0.000 1.353 38 S CA 0.669 58.903 58.200 0.057 0.000 1.023 38 S CB 0.509 63.726 63.200 0.029 0.000 0.876 38 S HN 1.047 nan 8.310 nan 0.000 0.540 39 T N 1.205 115.834 114.554 0.126 0.000 3.071 39 T HA 0.345 4.695 4.350 -0.000 0.000 0.311 39 T C -0.650 174.137 174.700 0.145 0.000 1.042 39 T CA -0.699 61.506 62.100 0.176 0.000 1.028 39 T CB 0.717 69.753 68.868 0.280 0.000 1.068 39 T HN 0.419 nan 8.240 nan 0.000 0.451 40 S N 3.535 119.306 115.700 0.118 0.000 2.596 40 S HA 0.157 4.627 4.470 -0.000 0.000 0.298 40 S C 1.122 175.787 174.600 0.108 0.000 1.255 40 S CA 0.457 58.711 58.200 0.089 0.000 1.083 40 S CB 0.094 63.336 63.200 0.069 0.000 0.837 40 S HN 1.073 nan 8.310 nan 0.000 0.499 41 S N 2.463 118.222 115.700 0.098 0.000 3.419 41 S HA -0.245 4.225 4.470 -0.000 0.000 0.350 41 S C 0.387 175.121 174.600 0.222 0.000 1.128 41 S CA 1.032 59.303 58.200 0.118 0.000 0.999 41 S CB -1.585 61.665 63.200 0.084 0.000 0.923 41 S HN 0.972 nan 8.310 nan 0.000 0.522 42 Y N -2.640 117.693 120.300 0.056 0.000 4.798 42 Y HA -0.348 4.202 4.550 -0.001 0.000 0.237 42 Y C 1.352 177.302 175.900 0.084 0.000 1.017 42 Y CA 1.335 59.474 58.100 0.065 0.000 2.010 42 Y CB -1.887 36.601 38.460 0.047 0.000 1.582 42 Y HN 0.706 nan 8.280 nan 0.000 0.621 43 V N -1.413 118.620 119.914 0.199 0.000 2.626 43 V HA -0.141 3.978 4.120 -0.000 0.000 0.252 43 V C 1.448 177.666 176.094 0.207 0.000 1.067 43 V CA 1.905 64.304 62.300 0.165 0.000 1.081 43 V CB -0.560 31.296 31.823 0.055 0.000 0.686 43 V HN 0.545 nan 8.190 nan 0.000 0.468 44 Q N 0.002 119.909 119.800 0.177 0.000 2.443 44 Q HA -0.221 4.119 4.340 -0.000 0.000 0.337 44 Q C 0.690 176.667 176.000 -0.038 0.000 1.401 44 Q CA 0.437 56.289 55.803 0.082 0.000 0.943 44 Q CB -1.846 26.841 28.738 -0.085 0.000 1.177 44 Q HN 1.029 nan 8.270 nan 0.000 0.394 45 A N 1.072 124.008 122.820 0.192 0.000 2.958 45 A HA 0.365 4.684 4.320 -0.000 0.000 0.247 45 A C -0.295 177.461 177.584 0.287 0.000 1.679 45 A CA 0.218 52.379 52.037 0.206 0.000 1.345 45 A CB -0.717 18.330 19.000 0.078 0.000 1.013 45 A HN 0.512 nan 8.150 nan 0.000 0.641 46 Y N -3.996 116.413 120.300 0.182 0.000 2.655 46 Y HA 0.810 5.360 4.550 -0.001 0.000 0.336 46 Y C -0.374 175.586 175.900 0.100 0.000 1.154 46 Y CA -1.381 56.803 58.100 0.140 0.000 1.055 46 Y CB 0.602 39.149 38.460 0.146 0.000 1.295 46 Y HN -0.084 nan 8.280 nan 0.000 0.465 47 S N 0.858 116.669 115.700 0.185 0.000 2.564 47 S HA 0.743 5.213 4.470 -0.000 0.000 0.274 47 S C -1.422 173.176 174.600 -0.002 0.000 1.124 47 S CA -0.798 57.439 58.200 0.061 0.000 0.869 47 S CB 1.488 64.701 63.200 0.022 0.000 1.105 47 S HN 0.583 nan 8.310 nan 0.000 0.472 48 I N 2.573 123.086 120.570 -0.094 0.000 2.418 48 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 48 I C -1.069 174.958 176.117 -0.151 0.000 1.008 48 I CA -0.419 60.700 61.300 -0.301 0.000 1.104 48 I CB 1.434 39.204 38.000 -0.383 0.000 1.264 48 I HN 0.436 nan 8.210 nan 0.000 0.438 49 I N 5.394 125.861 120.570 -0.172 0.000 2.330 49 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 49 I C 0.763 176.790 176.117 -0.149 0.000 1.001 49 I CA -0.375 60.858 61.300 -0.111 0.000 1.193 49 I CB 1.476 39.421 38.000 -0.092 0.000 1.345 49 I HN 0.654 nan 8.210 nan 0.000 0.461 50 G N 6.341 115.073 108.800 -0.112 0.000 2.356 50 G HA2 0.447 4.407 3.960 -0.000 0.000 0.300 50 G HA3 0.447 4.407 3.960 -0.000 0.000 0.300 50 G C -0.329 174.382 174.900 -0.314 0.000 1.107 50 G CA -0.233 44.711 45.100 -0.260 0.000 0.960 50 G HN 0.385 nan 8.290 nan 0.000 0.418 51 V N 2.962 122.579 119.914 -0.496 0.000 2.318 51 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 51 V C 0.983 176.903 176.094 -0.290 0.000 1.030 51 V CA 0.151 62.306 62.300 -0.241 0.000 0.844 51 V CB 0.881 32.691 31.823 -0.020 0.000 1.015 51 V HN 0.898 nan 8.190 nan 0.000 0.460 52 S N 1.472 117.102 115.700 -0.116 0.000 2.549 52 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 52 S C 0.487 175.080 174.600 -0.011 0.000 1.039 52 S CA -0.188 58.000 58.200 -0.020 0.000 0.942 52 S CB -0.072 63.191 63.200 0.105 0.000 0.881 52 S HN 0.691 nan 8.310 nan 0.000 0.503 53 D N 3.928 124.317 120.400 -0.018 0.000 2.412 53 D HA 0.230 4.870 4.640 -0.000 0.000 0.257 53 D C -1.554 174.733 176.300 -0.021 0.000 1.217 53 D CA -1.478 52.514 54.000 -0.013 0.000 0.897 53 D CB 1.042 41.834 40.800 -0.013 0.000 1.132 53 D HN 0.028 nan 8.370 nan 0.000 0.493 54 P HA -0.201 nan 4.420 nan 0.000 0.216 54 P C 0.993 178.274 177.300 -0.031 0.000 1.153 54 P CA 0.955 64.040 63.100 -0.024 0.000 0.858 54 P CB 0.203 31.894 31.700 -0.015 0.000 0.789 55 E N 0.367 120.552 120.200 -0.024 0.000 2.077 55 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 55 E C 1.753 178.335 176.600 -0.030 0.000 0.989 55 E CA 1.647 58.032 56.400 -0.025 0.000 0.800 55 E CB -0.581 29.108 29.700 -0.018 0.000 0.746 55 E HN 0.120 nan 8.360 nan 0.000 0.452 56 K N 0.118 120.502 120.400 -0.026 0.000 2.057 56 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 56 K C 2.225 178.801 176.600 -0.040 0.000 1.050 56 K CA 1.294 57.568 56.287 -0.022 0.000 0.935 56 K CB -0.071 32.424 32.500 -0.010 0.000 0.715 56 K HN 0.043 nan 8.250 nan 0.000 0.439 57 K N 0.655 121.018 120.400 -0.062 0.000 2.097 57 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 57 K C 2.278 178.781 176.600 -0.162 0.000 1.049 57 K CA 1.031 57.239 56.287 -0.133 0.000 0.933 57 K CB -0.078 32.347 32.500 -0.126 0.000 0.717 57 K HN 0.092 nan 8.250 nan 0.000 0.442 58 R N 1.685 122.123 120.500 -0.104 0.000 2.062 58 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 58 R C 1.847 178.094 176.300 -0.089 0.000 1.136 58 R CA 1.654 57.698 56.100 -0.094 0.000 0.948 58 R CB -0.017 30.246 30.300 -0.061 0.000 0.845 58 R HN 0.246 nan 8.270 nan 0.000 0.430 59 E N 0.475 120.636 120.200 -0.065 0.000 2.058 59 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 59 E C 2.135 178.700 176.600 -0.058 0.000 0.997 59 E CA 1.555 57.925 56.400 -0.051 0.000 0.801 59 E CB -0.149 29.532 29.700 -0.031 0.000 0.746 59 E HN 0.344 nan 8.360 nan 0.000 0.450 60 L N 1.025 122.207 121.223 -0.070 0.000 2.083 60 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 60 L C 2.762 179.552 176.870 -0.132 0.000 1.083 60 L CA 1.307 56.108 54.840 -0.065 0.000 0.752 60 L CB -0.621 41.421 42.059 -0.029 0.000 0.899 60 L HN 0.205 nan 8.230 nan 0.000 0.433 61 S N -0.618 114.956 115.700 -0.209 0.000 2.368 61 S HA -0.151 4.318 4.470 -0.000 0.000 0.225 61 S C 1.927 176.447 174.600 -0.135 0.000 1.030 61 S CA 1.287 59.355 58.200 -0.220 0.000 0.999 61 S CB -0.879 62.180 63.200 -0.234 0.000 0.844 61 S HN 0.169 nan 8.310 nan 0.000 0.459 62 V N 2.446 122.301 119.914 -0.097 0.000 2.261 62 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 62 V C 2.607 178.671 176.094 -0.049 0.000 1.047 62 V CA 1.880 64.141 62.300 -0.066 0.000 1.015 62 V CB -0.932 30.858 31.823 -0.054 0.000 0.642 62 V HN 0.464 nan 8.190 nan 0.000 0.446 63 L N 0.372 121.570 121.223 -0.041 0.000 2.127 63 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 63 L C 2.471 179.339 176.870 -0.002 0.000 1.089 63 L CA 1.464 56.291 54.840 -0.022 0.000 0.757 63 L CB -0.710 41.342 42.059 -0.011 0.000 0.899 63 L HN 0.365 nan 8.230 nan 0.000 0.434 64 A N -0.282 122.535 122.820 -0.006 0.000 2.235 64 A HA 0.265 4.585 4.320 -0.000 0.000 0.208 64 A C 1.580 179.170 177.584 0.011 0.000 1.172 64 A CA 0.799 52.849 52.037 0.021 0.000 0.786 64 A CB -0.487 18.519 19.000 0.010 0.000 0.804 64 A HN 0.545 nan 8.150 nan 0.000 0.479 65 G N -0.264 108.530 108.800 -0.011 0.000 2.167 65 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.194 65 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.194 65 G C -0.116 174.766 174.900 -0.030 0.000 1.027 65 G CA -0.154 44.942 45.100 -0.007 0.000 0.717 65 G HN 0.730 nan 8.290 nan 0.000 0.501 66 N N -0.548 118.116 118.700 -0.062 0.000 2.663 66 N HA -0.143 4.596 4.740 -0.000 0.000 0.263 66 N C -0.064 175.367 175.510 -0.131 0.000 1.109 66 N CA 1.584 54.584 53.050 -0.083 0.000 0.701 66 N CB -0.711 37.748 38.487 -0.047 0.000 0.879 66 N HN 0.875 nan 8.380 nan 0.000 0.550 67 Q N 0.536 120.192 119.800 -0.241 0.000 2.431 67 Q HA 0.217 4.557 4.340 -0.000 0.000 0.249 67 Q C -1.388 174.261 176.000 -0.584 0.000 1.025 67 Q CA -1.655 53.836 55.803 -0.519 0.000 0.835 67 Q CB 1.503 29.883 28.738 -0.598 0.000 1.207 67 Q HN 0.188 nan 8.270 nan 0.000 0.490 68 P HA -0.204 nan 4.420 nan 0.000 0.220 68 P C 0.620 177.875 177.300 -0.075 0.000 1.148 68 P CA 1.314 64.321 63.100 -0.155 0.000 0.803 68 P CB -0.050 31.654 31.700 0.007 0.000 0.782 69 Y N -1.830 118.521 120.300 0.085 0.000 2.639 69 Y HA 0.066 4.616 4.550 -0.001 0.000 0.297 69 Y C 1.964 177.934 175.900 0.117 0.000 1.151 69 Y CA -0.133 58.089 58.100 0.202 0.000 1.335 69 Y CB -1.687 36.943 38.460 0.284 0.000 0.994 69 Y HN -0.284 nan 8.280 nan 0.000 0.548 70 V N 0.502 120.280 119.914 -0.227 0.000 2.535 70 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 70 V C 2.392 178.209 176.094 -0.463 0.000 1.045 70 V CA 1.983 63.965 62.300 -0.531 0.000 1.058 70 V CB -0.073 31.317 31.823 -0.722 0.000 0.689 70 V HN 0.484 nan 8.190 nan 0.000 0.461 71 E N 0.378 120.427 120.200 -0.252 0.000 2.057 71 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 71 E C 1.407 177.978 176.600 -0.049 0.000 0.969 71 E CA 0.308 56.615 56.400 -0.154 0.000 0.812 71 E CB 0.239 29.869 29.700 -0.118 0.000 0.777 71 E HN 0.342 nan 8.360 nan 0.000 0.455 72 K N 1.559 121.978 120.400 0.031 0.000 2.231 72 K HA 0.088 4.408 4.320 -0.000 0.000 0.275 72 K C -1.311 175.403 176.600 0.190 0.000 1.105 72 K CA -0.125 56.228 56.287 0.109 0.000 0.931 72 K CB -0.000 32.583 32.500 0.139 0.000 1.296 72 K HN 0.182 nan 8.250 nan 0.000 0.446 73 N N 0.930 119.668 118.700 0.063 0.000 3.308 73 N HA 0.179 4.918 4.740 -0.000 0.000 0.276 73 N C 0.554 176.018 175.510 -0.077 0.000 1.533 73 N CA -0.750 52.218 53.050 -0.137 0.000 0.878 73 N CB 0.269 38.542 38.487 -0.357 0.000 1.566 73 N HN 0.103 nan 8.380 nan 0.000 0.546 74 G N -2.132 106.582 108.800 -0.144 0.000 2.464 74 G HA2 0.092 4.052 3.960 -0.000 0.000 0.217 74 G HA3 0.092 4.052 3.960 -0.000 0.000 0.217 74 G C -0.407 174.536 174.900 0.070 0.000 1.138 74 G CA 1.192 46.296 45.100 0.006 0.000 0.793 74 G HN 0.850 nan 8.290 nan 0.000 0.539 75 H N -2.652 116.344 119.070 -0.123 0.000 3.081 75 H HA 0.401 4.956 4.556 -0.000 0.000 0.322 75 H C -2.313 172.935 175.328 -0.132 0.000 1.266 75 H CA -1.431 54.496 56.048 -0.201 0.000 1.279 75 H CB 0.910 30.439 29.762 -0.388 0.000 1.954 75 H HN -0.085 nan 8.280 nan 0.000 0.530 76 F N 4.988 124.530 119.950 -0.679 0.000 2.427 76 F HA 0.518 5.045 4.527 -0.001 0.000 0.348 76 F C -1.596 173.892 175.800 -0.521 0.000 1.125 76 F CA -0.753 57.008 58.000 -0.398 0.000 0.989 76 F CB 0.231 39.094 39.000 -0.228 0.000 1.165 76 F HN 0.362 nan 8.300 nan 0.000 0.442 77 F N 5.218 124.811 119.950 -0.596 0.000 2.421 77 F HA 0.592 5.119 4.527 -0.001 0.000 0.337 77 F C -0.331 175.068 175.800 -0.668 0.000 1.105 77 F CA -1.009 56.693 58.000 -0.497 0.000 1.049 77 F CB 1.534 40.395 39.000 -0.232 0.000 1.139 77 F HN 0.037 nan 8.300 nan 0.000 0.479 78 V N 4.330 124.031 119.914 -0.355 0.000 2.384 78 V HA 0.306 4.426 4.120 -0.000 0.000 0.287 78 V C -0.522 175.387 176.094 -0.309 0.000 1.020 78 V CA -0.924 61.204 62.300 -0.286 0.000 0.850 78 V CB 1.027 32.743 31.823 -0.179 0.000 0.987 78 V HN 0.484 nan 8.190 nan 0.000 0.436 79 F N 3.376 123.121 119.950 -0.341 0.000 2.411 79 F HA 0.496 5.023 4.527 -0.001 0.000 0.350 79 F C 0.551 176.126 175.800 -0.375 0.000 1.114 79 F CA -0.095 57.670 58.000 -0.392 0.000 1.135 79 F CB 0.986 39.572 39.000 -0.690 0.000 1.120 79 F HN 0.402 nan 8.300 nan 0.000 0.495 80 C N 2.691 121.961 119.300 -0.051 0.000 2.507 80 C HA 0.789 5.249 4.460 -0.000 0.000 0.319 80 C C 0.277 175.317 174.990 0.083 0.000 1.208 80 C CA -1.242 57.770 59.018 -0.010 0.000 1.619 80 C CB 0.934 28.684 27.740 0.018 0.000 2.230 80 C HN 0.931 nan 8.230 nan 0.000 0.492 81 A N 1.917 124.761 122.820 0.040 0.000 2.450 81 A HA 0.488 4.808 4.320 -0.000 0.000 0.255 81 A C -0.251 177.505 177.584 0.288 0.000 1.096 81 A CA 0.489 52.596 52.037 0.116 0.000 0.778 81 A CB 0.088 19.013 19.000 -0.124 0.000 1.031 81 A HN 0.873 nan 8.150 nan 0.000 0.494 82 D N 2.644 123.255 120.400 0.351 0.000 2.542 82 D HA 0.427 5.067 4.640 -0.000 0.000 0.252 82 D C -0.184 176.357 176.300 0.401 0.000 1.222 82 D CA -0.265 53.956 54.000 0.369 0.000 0.895 82 D CB 1.059 42.002 40.800 0.240 0.000 1.207 82 D HN 0.377 nan 8.370 nan 0.000 0.558 83 L N 3.587 125.053 121.223 0.405 0.000 2.858 83 L HA 0.139 4.479 4.340 -0.000 0.000 0.251 83 L C 1.408 178.432 176.870 0.257 0.000 1.149 83 L CA -0.358 54.648 54.840 0.277 0.000 0.955 83 L CB 0.154 42.204 42.059 -0.016 0.000 1.289 83 L HN 0.413 nan 8.230 nan 0.000 0.542 84 Y N 1.343 121.750 120.300 0.179 0.000 2.200 84 Y HA -0.214 4.336 4.550 -0.001 0.000 0.290 84 Y C 2.741 178.650 175.900 0.014 0.000 1.137 84 Y CA 1.639 59.801 58.100 0.103 0.000 1.163 84 Y CB 0.016 38.550 38.460 0.124 0.000 0.988 84 Y HN 0.058 nan 8.280 nan 0.000 0.518 85 R N -0.779 119.751 120.500 0.050 0.000 2.096 85 R HA -0.241 4.099 4.340 -0.000 0.000 0.240 85 R C 1.872 177.935 176.300 -0.396 0.000 1.139 85 R CA 2.415 58.375 56.100 -0.234 0.000 0.952 85 R CB -0.482 29.621 30.300 -0.329 0.000 0.854 85 R HN 0.528 nan 8.270 nan 0.000 0.436 86 H N -0.472 118.520 119.070 -0.130 0.000 2.357 86 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 86 H C 2.097 177.299 175.328 -0.211 0.000 1.082 86 H CA 1.573 57.532 56.048 -0.148 0.000 1.342 86 H CB -0.256 29.436 29.762 -0.115 0.000 1.389 86 H HN 0.365 nan 8.280 nan 0.000 0.511 87 Q N 0.580 120.277 119.800 -0.172 0.000 2.050 87 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 87 Q C 1.769 177.603 176.000 -0.278 0.000 0.980 87 Q CA 1.328 56.964 55.803 -0.278 0.000 0.840 87 Q CB 0.158 28.681 28.738 -0.357 0.000 0.898 87 Q HN 0.442 nan 8.270 nan 0.000 0.424 88 Q N -0.055 119.516 119.800 -0.382 0.000 2.119 88 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 88 Q C 2.164 178.031 176.000 -0.223 0.000 0.972 88 Q CA 0.736 56.326 55.803 -0.354 0.000 0.847 88 Q CB -0.156 28.278 28.738 -0.506 0.000 0.903 88 Q HN 0.352 nan 8.270 nan 0.000 0.433 89 L N 0.336 121.433 121.223 -0.209 0.000 2.046 89 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 89 L C 2.316 179.118 176.870 -0.114 0.000 1.077 89 L CA 1.818 56.567 54.840 -0.152 0.000 0.747 89 L CB -1.702 40.262 42.059 -0.159 0.000 0.896 89 L HN 0.106 nan 8.230 nan 0.000 0.432 90 A N -0.650 122.100 122.820 -0.117 0.000 1.877 90 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 90 A C 2.219 179.758 177.584 -0.076 0.000 1.186 90 A CA 1.611 53.593 52.037 -0.092 0.000 0.620 90 A CB -0.495 18.435 19.000 -0.118 0.000 0.822 90 A HN 0.476 nan 8.150 nan 0.000 0.443 91 E N -0.637 119.507 120.200 -0.094 0.000 2.058 91 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 91 E C 1.899 178.471 176.600 -0.048 0.000 0.997 91 E CA 1.295 57.658 56.400 -0.061 0.000 0.801 91 E CB -0.151 29.503 29.700 -0.077 0.000 0.746 91 E HN 0.723 nan 8.360 nan 0.000 0.450 92 E N 0.155 120.317 120.200 -0.064 0.000 2.516 92 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 92 E C 0.940 177.516 176.600 -0.040 0.000 1.069 92 E CA 0.546 56.916 56.400 -0.051 0.000 0.876 92 E CB 0.227 29.889 29.700 -0.062 0.000 0.843 92 E HN 0.076 nan 8.360 nan 0.000 0.530 93 K N -1.588 118.790 120.400 -0.038 0.000 2.402 93 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 93 K C 0.684 177.274 176.600 -0.016 0.000 1.056 93 K CA 0.445 56.716 56.287 -0.028 0.000 1.069 93 K CB 1.418 33.899 32.500 -0.032 0.000 0.888 93 K HN 0.135 nan 8.250 nan 0.000 0.546 94 G N 1.986 110.779 108.800 -0.011 0.000 2.143 94 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 94 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 94 G C -0.212 174.698 174.900 0.016 0.000 0.991 94 G CA 0.133 45.234 45.100 0.003 0.000 0.689 94 G HN 0.199 nan 8.290 nan 0.000 0.522 95 E N -0.165 120.042 120.200 0.011 0.000 2.250 95 E HA 0.468 4.818 4.350 -0.000 0.000 0.265 95 E C -0.534 176.101 176.600 0.060 0.000 1.033 95 E CA -0.612 55.802 56.400 0.023 0.000 0.888 95 E CB 1.090 30.786 29.700 -0.006 0.000 1.151 95 E HN 0.374 nan 8.360 nan 0.000 0.412 96 H N 1.738 120.786 119.070 -0.037 0.000 2.970 96 H HA 0.284 4.839 4.556 -0.001 0.000 0.315 96 H C -0.220 175.081 175.328 -0.046 0.000 0.992 96 H CA -0.158 55.865 56.048 -0.042 0.000 1.363 96 H CB 0.366 30.109 29.762 -0.032 0.000 1.532 96 H HN 0.329 nan 8.280 nan 0.000 0.514 97 I N 2.330 122.706 120.570 -0.324 0.000 4.240 97 I HA -0.002 4.168 4.170 -0.000 0.000 0.331 97 I C 2.066 178.000 176.117 -0.305 0.000 1.381 97 I CA 0.270 61.438 61.300 -0.220 0.000 1.136 97 I CB 0.457 38.370 38.000 -0.144 0.000 1.137 97 I HN 0.377 nan 8.210 nan 0.000 0.411 98 S N 1.396 116.772 115.700 -0.539 0.000 2.393 98 S HA -0.253 4.217 4.470 -0.000 0.000 0.234 98 S C 1.955 176.448 174.600 -0.178 0.000 1.064 98 S CA 2.075 60.029 58.200 -0.409 0.000 1.088 98 S CB -0.228 62.723 63.200 -0.414 0.000 0.939 98 S HN 0.533 nan 8.310 nan 0.000 0.448 99 E N 1.207 121.360 120.200 -0.078 0.000 2.106 99 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 99 E C 2.129 178.710 176.600 -0.031 0.000 0.984 99 E CA 0.691 57.087 56.400 -0.007 0.000 0.806 99 E CB -0.593 29.136 29.700 0.048 0.000 0.750 99 E HN 0.489 nan 8.360 nan 0.000 0.458 100 L N 0.543 121.734 121.223 -0.054 0.000 2.109 100 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 100 L C 2.526 179.358 176.870 -0.064 0.000 1.086 100 L CA 0.652 55.464 54.840 -0.045 0.000 0.760 100 L CB -0.470 41.562 42.059 -0.044 0.000 0.910 100 L HN 0.057 nan 8.230 nan 0.000 0.437 101 L N -0.515 120.630 121.223 -0.130 0.000 2.549 101 L HA -0.123 4.216 4.340 -0.000 0.000 0.229 101 L C 1.737 178.529 176.870 -0.130 0.000 1.158 101 L CA 0.761 55.498 54.840 -0.172 0.000 0.842 101 L CB -0.369 41.484 42.059 -0.344 0.000 0.952 101 L HN 0.298 nan 8.230 nan 0.000 0.452 102 E N -0.135 120.023 120.200 -0.069 0.000 2.481 102 E HA -0.000 4.349 4.350 -0.000 0.000 0.198 102 E C 0.326 176.925 176.600 -0.001 0.000 1.027 102 E CA -0.302 56.076 56.400 -0.037 0.000 0.900 102 E CB 0.242 29.931 29.700 -0.018 0.000 0.993 102 E HN 0.507 nan 8.360 nan 0.000 0.482 103 N N -0.064 118.649 118.700 0.021 0.000 2.408 103 N HA 0.014 4.754 4.740 -0.000 0.000 0.260 103 N C 0.736 176.309 175.510 0.106 0.000 1.242 103 N CA 0.040 53.117 53.050 0.045 0.000 0.959 103 N CB 0.839 39.347 38.487 0.034 0.000 1.201 103 N HN -0.350 nan 8.380 nan 0.000 0.511 104 T N -0.746 113.874 114.554 0.110 0.000 2.746 104 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 104 T C 0.635 175.462 174.700 0.211 0.000 1.039 104 T CA 1.435 63.646 62.100 0.185 0.000 1.142 104 T CB -0.417 68.532 68.868 0.135 0.000 0.866 104 T HN 0.750 nan 8.240 nan 0.000 0.444 110 S N 0.520 116.272 115.700 0.087 0.000 2.387 110 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 110 S C 1.796 176.429 174.600 0.055 0.000 1.026 110 S CA 1.599 59.877 58.200 0.130 0.000 0.972 110 S CB -0.229 63.121 63.200 0.250 0.000 0.814 110 S HN 0.326 nan 8.310 nan 0.000 0.477 111 L N 1.544 122.715 121.223 -0.085 0.000 2.017 111 L HA 0.146 4.485 4.340 -0.000 0.000 0.208 111 L C 2.462 179.313 176.870 -0.032 0.000 1.073 111 L CA 1.415 56.175 54.840 -0.132 0.000 0.745 111 L CB -0.751 41.105 42.059 -0.337 0.000 0.894 111 L HN 0.339 nan 8.230 nan 0.000 0.432 112 I N -0.882 119.669 120.570 -0.031 0.000 2.179 112 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 112 I C 2.072 178.196 176.117 0.012 0.000 1.088 112 I CA 1.181 62.475 61.300 -0.011 0.000 1.357 112 I CB -0.386 37.608 38.000 -0.010 0.000 1.051 112 I HN 0.225 nan 8.210 nan 0.000 0.409 113 D N 0.951 121.386 120.400 0.059 0.000 2.104 113 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 113 D C 2.244 178.513 176.300 -0.052 0.000 0.994 113 D CA 1.682 55.740 54.000 0.096 0.000 0.830 113 D CB -0.160 40.809 40.800 0.281 0.000 0.959 113 D HN 0.335 nan 8.370 nan 0.000 0.452 114 A N 0.546 123.383 122.820 0.028 0.000 1.902 114 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 114 A C 2.273 179.848 177.584 -0.016 0.000 1.181 114 A CA 2.286 54.321 52.037 -0.004 0.000 0.623 114 A CB -0.843 18.235 19.000 0.130 0.000 0.818 114 A HN 0.245 nan 8.150 nan 0.000 0.443 115 A N -0.148 122.707 122.820 0.059 0.000 1.902 115 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 115 A C 2.157 179.690 177.584 -0.086 0.000 1.181 115 A CA 1.459 53.526 52.037 0.050 0.000 0.623 115 A CB -0.623 18.379 19.000 0.004 0.000 0.818 115 A HN 0.479 nan 8.150 nan 0.000 0.443 116 L N -0.794 120.372 121.223 -0.095 0.000 2.046 116 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 116 L C 3.090 179.875 176.870 -0.141 0.000 1.077 116 L CA 1.106 55.885 54.840 -0.102 0.000 0.747 116 L CB -0.715 41.305 42.059 -0.064 0.000 0.896 116 L HN 0.441 nan 8.230 nan 0.000 0.432 117 A N 0.269 122.952 122.820 -0.229 0.000 1.902 117 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 117 A C 2.567 180.031 177.584 -0.199 0.000 1.181 117 A CA 1.756 53.654 52.037 -0.231 0.000 0.623 117 A CB -0.690 17.999 19.000 -0.519 0.000 0.818 117 A HN 0.393 nan 8.150 nan 0.000 0.443 118 A N -1.163 121.380 122.820 -0.462 0.000 1.902 118 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 118 A C 2.145 179.547 177.584 -0.303 0.000 1.181 118 A CA 2.113 53.663 52.037 -0.812 0.000 0.623 118 A CB -0.468 17.998 19.000 -0.891 0.000 0.818 118 A HN 0.508 nan 8.150 nan 0.000 0.443 119 Q N 0.707 120.421 119.800 -0.143 0.000 2.167 119 Q HA 0.004 4.343 4.340 -0.000 0.000 0.202 119 Q C 0.967 176.918 176.000 -0.081 0.000 0.970 119 Q CA 0.866 56.628 55.803 -0.068 0.000 0.855 119 Q CB -0.520 28.164 28.738 -0.090 0.000 0.911 119 Q HN 0.796 nan 8.270 nan 0.000 0.438 123 I N 3.385 123.938 120.570 -0.029 0.000 2.226 123 I HA -0.057 4.112 4.170 -0.000 0.000 0.245 123 I C 2.778 178.891 176.117 -0.007 0.000 1.100 123 I CA 1.928 63.220 61.300 -0.013 0.000 1.374 123 I CB -1.714 36.271 38.000 -0.025 0.000 1.057 123 I HN 0.413 nan 8.210 nan 0.000 0.413 124 A N 0.980 123.788 122.820 -0.019 0.000 1.877 124 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 124 A C 2.593 180.174 177.584 -0.005 0.000 1.186 124 A CA 2.195 54.225 52.037 -0.012 0.000 0.620 124 A CB -0.847 18.140 19.000 -0.021 0.000 0.822 124 A HN 0.414 nan 8.150 nan 0.000 0.443 125 A N -0.259 122.554 122.820 -0.011 0.000 1.877 125 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 125 A C 1.921 179.519 177.584 0.023 0.000 1.186 125 A CA 1.689 53.728 52.037 0.003 0.000 0.620 125 A CB -0.599 18.404 19.000 0.004 0.000 0.822 125 A HN 0.634 nan 8.150 nan 0.000 0.443 126 E N 0.732 120.955 120.200 0.038 0.000 2.110 126 E HA -0.088 4.261 4.350 -0.000 0.000 0.193 126 E C 1.501 178.124 176.600 0.038 0.000 0.988 126 E CA 0.792 57.225 56.400 0.055 0.000 0.804 126 E CB -0.216 29.532 29.700 0.081 0.000 0.745 126 E HN 0.738 nan 8.360 nan 0.000 0.458 130 L N 1.095 122.328 121.223 0.018 0.000 2.439 130 L HA 0.716 5.056 4.340 -0.000 0.000 0.259 130 L C 1.088 178.019 176.870 0.101 0.000 1.129 130 L CA -0.540 54.304 54.840 0.007 0.000 0.803 130 L CB 1.182 43.206 42.059 -0.059 0.000 1.161 130 L HN 0.095 nan 8.230 nan 0.000 0.462 131 G N 0.771 109.701 108.800 0.217 0.000 2.410 131 G HA2 0.661 4.620 3.960 -0.000 0.000 0.330 131 G HA3 0.661 4.620 3.960 -0.000 0.000 0.330 131 G C -1.068 174.083 174.900 0.418 0.000 1.142 131 G CA -0.369 44.910 45.100 0.298 0.000 0.902 131 G HN 0.532 nan 8.290 nan 0.000 0.491 132 I N -1.837 118.931 120.570 0.331 0.000 2.934 132 I HA 0.806 4.976 4.170 -0.000 0.000 0.306 132 I C -0.909 175.415 176.117 0.344 0.000 1.110 132 I CA -1.416 60.073 61.300 0.315 0.000 1.019 132 I CB 2.069 40.154 38.000 0.141 0.000 1.227 132 I HN 0.518 nan 8.210 nan 0.000 0.434 133 C N 4.237 123.746 119.300 0.349 0.000 2.607 133 C HA 0.579 5.038 4.460 -0.000 0.000 0.350 133 C C -0.856 174.325 174.990 0.319 0.000 1.101 133 C CA -0.471 58.754 59.018 0.345 0.000 1.282 133 C CB 0.297 28.242 27.740 0.342 0.000 1.825 133 C HN 0.752 nan 8.230 nan 0.000 0.460 134 Y N 5.259 125.674 120.300 0.192 0.000 2.397 134 Y HA 0.468 5.018 4.550 -0.000 0.000 0.335 134 Y C 0.957 177.008 175.900 0.253 0.000 1.213 134 Y CA 0.036 58.224 58.100 0.146 0.000 1.391 134 Y CB 0.589 38.997 38.460 -0.086 0.000 1.293 134 Y HN 0.428 nan 8.280 nan 0.000 0.557 135 I N 3.265 124.122 120.570 0.478 0.000 2.595 135 I HA 0.153 4.323 4.170 -0.000 0.000 0.275 135 I C 0.940 177.311 176.117 0.422 0.000 1.092 135 I CA -0.187 61.383 61.300 0.449 0.000 1.145 135 I CB 0.616 38.936 38.000 0.532 0.000 1.276 135 I HN 0.917 nan 8.210 nan 0.000 0.497 136 G N 3.428 112.431 108.800 0.338 0.000 2.650 136 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 136 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 136 G C 1.403 176.452 174.900 0.248 0.000 1.136 136 G CA 0.631 45.912 45.100 0.302 0.000 0.789 136 G HN 0.642 nan 8.290 nan 0.000 0.536 137 G N 1.958 110.895 108.800 0.228 0.000 2.462 137 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 137 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 137 G C 1.782 176.777 174.900 0.158 0.000 1.121 137 G CA 1.000 46.204 45.100 0.174 0.000 0.758 137 G HN 0.706 nan 8.290 nan 0.000 0.559 138 I N -1.851 118.835 120.570 0.193 0.000 2.530 138 I HA -0.075 4.094 4.170 -0.000 0.000 0.257 138 I C 2.337 178.543 176.117 0.149 0.000 1.179 138 I CA 1.027 62.428 61.300 0.167 0.000 1.440 138 I CB -0.229 37.896 38.000 0.209 0.000 1.087 138 I HN -0.012 nan 8.210 nan 0.000 0.440 139 R N 1.279 121.883 120.500 0.174 0.000 2.339 139 R HA 0.006 4.345 4.340 -0.000 0.000 0.199 139 R C 1.451 177.887 176.300 0.227 0.000 1.018 139 R CA 0.493 56.700 56.100 0.178 0.000 1.036 139 R CB -0.547 29.852 30.300 0.165 0.000 0.899 139 R HN 0.537 nan 8.270 nan 0.000 0.473 140 N N 1.137 119.942 118.700 0.174 0.000 2.244 140 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 140 N C 0.094 175.632 175.510 0.047 0.000 1.016 140 N CA 1.174 54.311 53.050 0.144 0.000 0.866 140 N CB 0.254 38.784 38.487 0.071 0.000 0.980 140 N HN 0.303 nan 8.380 nan 0.000 0.430 141 E N -0.048 120.162 120.200 0.015 0.000 3.909 141 E HA 0.194 4.543 4.350 -0.000 0.000 0.236 141 E C 0.497 177.044 176.600 -0.087 0.000 1.222 141 E CA -0.075 56.248 56.400 -0.127 0.000 1.205 141 E CB 0.445 30.070 29.700 -0.125 0.000 1.249 141 E HN 0.073 nan 8.360 nan 0.000 0.411 142 L N 0.559 121.757 121.223 -0.041 0.000 2.127 142 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 142 L C 2.102 178.837 176.870 -0.225 0.000 1.089 142 L CA 1.198 55.974 54.840 -0.106 0.000 0.757 142 L CB -0.120 41.915 42.059 -0.040 0.000 0.899 142 L HN 0.482 nan 8.230 nan 0.000 0.434 143 D N 0.476 120.595 120.400 -0.468 0.000 2.117 143 D HA -0.195 4.444 4.640 -0.000 0.000 0.197 143 D C 2.045 178.327 176.300 -0.030 0.000 0.987 143 D CA 1.335 55.230 54.000 -0.174 0.000 0.829 143 D CB 0.238 40.958 40.800 -0.134 0.000 0.961 143 D HN 0.320 nan 8.370 nan 0.000 0.460 144 K N -0.060 120.298 120.400 -0.069 0.000 2.167 144 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 144 K C 2.228 178.828 176.600 -0.001 0.000 1.052 144 K CA 0.276 56.546 56.287 -0.030 0.000 0.956 144 K CB 0.248 32.719 32.500 -0.048 0.000 0.735 144 K HN 0.003 nan 8.250 nan 0.000 0.451 145 V N 1.855 121.772 119.914 0.006 0.000 2.295 145 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 145 V C 2.612 178.737 176.094 0.052 0.000 1.049 145 V CA 2.429 64.752 62.300 0.039 0.000 1.024 145 V CB -0.964 30.895 31.823 0.060 0.000 0.648 145 V HN 0.553 nan 8.190 nan 0.000 0.447 146 T N -1.738 112.862 114.554 0.076 0.000 2.833 146 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 146 T C 1.611 176.345 174.700 0.056 0.000 1.054 146 T CA 1.738 63.892 62.100 0.091 0.000 1.135 146 T CB -0.378 68.591 68.868 0.168 0.000 0.869 146 T HN 0.613 nan 8.240 nan 0.000 0.466 147 E N 0.673 120.901 120.200 0.047 0.000 2.072 147 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 147 E C 2.448 179.058 176.600 0.017 0.000 0.982 147 E CA 0.949 57.366 56.400 0.028 0.000 0.803 147 E CB -0.251 29.462 29.700 0.022 0.000 0.755 147 E HN 0.360 nan 8.360 nan 0.000 0.453 148 V N 1.594 121.518 119.914 0.017 0.000 2.295 148 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 148 V C 2.172 178.272 176.094 0.010 0.000 1.049 148 V CA 1.543 63.850 62.300 0.012 0.000 1.024 148 V CB -0.336 31.496 31.823 0.016 0.000 0.648 148 V HN 0.261 nan 8.190 nan 0.000 0.447 149 L N -0.623 120.610 121.223 0.015 0.000 2.558 149 L HA 0.118 4.458 4.340 -0.000 0.000 0.225 149 L C 0.867 177.733 176.870 -0.007 0.000 1.128 149 L CA 0.141 54.983 54.840 0.004 0.000 0.868 149 L CB -0.281 41.784 42.059 0.008 0.000 1.006 149 L HN 0.326 nan 8.230 nan 0.000 0.454 150 Q N 0.917 120.715 119.800 -0.003 0.000 2.453 150 Q HA -0.163 4.177 4.340 -0.000 0.000 0.294 150 Q C 0.365 176.342 176.000 -0.039 0.000 1.295 150 Q CA 1.235 57.029 55.803 -0.015 0.000 0.853 150 Q CB -2.119 26.608 28.738 -0.018 0.000 1.193 150 Q HN 0.634 nan 8.270 nan 0.000 0.461 151 T N -0.777 113.761 114.554 -0.026 0.000 2.884 151 T HA 0.563 4.912 4.350 -0.000 0.000 0.298 151 T C -1.265 173.383 174.700 -0.087 0.000 0.998 151 T CA -1.176 60.891 62.100 -0.055 0.000 1.124 151 T CB 1.775 70.640 68.868 -0.004 0.000 0.931 151 T HN 0.055 nan 8.240 nan 0.000 0.531 152 P HA 0.367 nan 4.420 nan 0.000 0.302 152 P C -0.397 176.839 177.300 -0.106 0.000 1.307 152 P CA -0.532 62.427 63.100 -0.235 0.000 0.754 152 P CB 0.464 31.779 31.700 -0.641 0.000 1.298 153 D N -1.514 118.863 120.400 -0.039 0.000 2.382 153 D HA 0.037 4.676 4.640 -0.000 0.000 0.240 153 D C 0.358 176.675 176.300 0.027 0.000 1.146 153 D CA 0.564 54.516 54.000 -0.080 0.000 0.897 153 D CB -0.051 40.652 40.800 -0.161 0.000 1.197 153 D HN 0.423 nan 8.370 nan 0.000 0.432 154 H N -0.847 118.263 119.070 0.066 0.000 3.080 154 H HA -0.143 4.413 4.556 -0.001 0.000 0.254 154 H C -0.967 174.554 175.328 0.320 0.000 1.179 154 H CA 0.416 56.440 56.048 -0.040 0.000 1.144 154 H CB -1.957 27.765 29.762 -0.067 0.000 1.261 154 H HN 0.016 nan 8.280 nan 0.000 0.333 155 V N 1.386 121.574 119.914 0.456 0.000 2.483 155 V HA 0.419 4.538 4.120 -0.000 0.000 0.297 155 V C -0.041 176.249 176.094 0.326 0.000 1.027 155 V CA -0.735 61.792 62.300 0.378 0.000 0.855 155 V CB 2.334 34.241 31.823 0.139 0.000 0.995 155 V HN 0.121 nan 8.190 nan 0.000 0.424 156 L N 8.605 129.928 121.223 0.167 0.000 2.372 156 L HA 0.688 5.028 4.340 -0.000 0.000 0.273 156 L C -2.649 174.212 176.870 -0.014 0.000 0.989 156 L CA -1.724 53.111 54.840 -0.009 0.000 0.841 156 L CB 2.251 44.068 42.059 -0.403 0.000 1.225 156 L HN 0.377 nan 8.230 nan 0.000 0.414 157 P HA 0.179 nan 4.420 nan 0.000 0.267 157 P C 0.134 177.431 177.300 -0.005 0.000 1.205 157 P CA 0.115 63.217 63.100 0.004 0.000 0.765 157 P CB 0.769 32.498 31.700 0.047 0.000 0.828 158 L N 2.840 124.004 121.223 -0.099 0.000 2.433 158 L HA 0.340 4.679 4.340 -0.000 0.000 0.200 158 L C 0.384 177.327 176.870 0.121 0.000 1.059 158 L CA 0.518 55.328 54.840 -0.049 0.000 0.835 158 L CB -0.165 41.780 42.059 -0.189 0.000 1.076 158 L HN 0.364 nan 8.230 nan 0.000 0.481 159 F N -2.027 118.023 119.950 0.167 0.000 2.744 159 F HA 0.713 5.240 4.527 -0.001 0.000 0.311 159 F C -0.267 175.639 175.800 0.177 0.000 1.144 159 F CA -1.213 56.903 58.000 0.194 0.000 0.938 159 F CB 0.251 39.388 39.000 0.228 0.000 1.292 159 F HN -0.156 nan 8.300 nan 0.000 0.444 160 G N 0.431 109.459 108.800 0.380 0.000 2.502 160 G HA2 0.627 4.586 3.960 -0.000 0.000 0.305 160 G HA3 0.627 4.586 3.960 -0.000 0.000 0.305 160 G C -2.138 172.880 174.900 0.197 0.000 1.190 160 G CA -0.943 44.167 45.100 0.016 0.000 0.933 160 G HN 0.920 nan 8.290 nan 0.000 0.503 161 L N 0.751 121.930 121.223 -0.073 0.000 2.457 161 L HA 0.680 5.019 4.340 -0.000 0.000 0.266 161 L C 0.226 177.202 176.870 0.176 0.000 0.979 161 L CA -0.550 54.324 54.840 0.057 0.000 0.857 161 L CB 1.255 43.321 42.059 0.012 0.000 1.213 161 L HN 0.711 nan 8.230 nan 0.000 0.418 162 A N 4.799 127.843 122.820 0.374 0.000 2.362 162 A HA 0.715 5.035 4.320 -0.000 0.000 0.276 162 A C -0.758 176.898 177.584 0.121 0.000 1.153 162 A CA -0.291 51.979 52.037 0.387 0.000 0.813 162 A CB 0.468 19.773 19.000 0.510 0.000 1.081 162 A HN 0.510 nan 8.150 nan 0.000 0.507 163 V N 2.001 121.882 119.914 -0.054 0.000 2.656 163 V HA 0.902 5.022 4.120 -0.000 0.000 0.307 163 V C 0.564 176.391 176.094 -0.445 0.000 1.051 163 V CA 0.316 62.554 62.300 -0.104 0.000 0.893 163 V CB 1.568 33.502 31.823 0.184 0.000 0.999 163 V HN 1.529 nan 8.190 nan 0.000 0.426 164 G N 1.681 110.221 108.800 -0.433 0.000 2.430 164 G HA2 0.358 4.317 3.960 -0.000 0.000 0.300 164 G HA3 0.358 4.317 3.960 -0.000 0.000 0.300 164 G C -1.564 173.386 174.900 0.083 0.000 1.330 164 G CA -0.842 44.083 45.100 -0.292 0.000 0.813 164 G HN 0.609 nan 8.290 nan 0.000 0.487 165 H N 1.058 120.286 119.070 0.264 0.000 2.800 165 H HA 0.292 4.848 4.556 -0.000 0.000 0.291 165 H C -2.122 173.397 175.328 0.318 0.000 1.076 165 H CA -0.794 55.398 56.048 0.241 0.000 1.452 165 H CB 1.190 31.040 29.762 0.148 0.000 1.461 165 H HN 0.049 nan 8.280 nan 0.000 0.488 166 P HA 0.028 nan 4.420 nan 0.000 0.271 166 P C 0.158 177.509 177.300 0.084 0.000 1.216 166 P CA -0.002 63.167 63.100 0.114 0.000 0.771 166 P CB 0.909 32.626 31.700 0.029 0.000 0.864 167 A N 2.958 125.787 122.820 0.016 0.000 2.115 167 A HA 0.081 4.400 4.320 -0.000 0.000 0.211 167 A C 0.771 178.342 177.584 -0.022 0.000 1.169 167 A CA 0.778 52.827 52.037 0.020 0.000 0.787 167 A CB -0.244 18.774 19.000 0.029 0.000 0.858 167 A HN 0.584 nan 8.150 nan 0.000 0.474 168 N N -0.302 118.356 118.700 -0.071 0.000 2.369 168 N HA 0.339 5.079 4.740 -0.000 0.000 0.287 168 N C -0.332 175.118 175.510 -0.100 0.000 1.067 168 N CA -0.358 52.646 53.050 -0.076 0.000 0.888 168 N CB 1.553 39.988 38.487 -0.086 0.000 1.616 168 N HN 0.036 nan 8.380 nan 0.000 0.482 169 L N 1.746 122.927 121.223 -0.070 0.000 2.554 169 L HA 0.081 4.420 4.340 -0.000 0.000 0.226 169 L C 1.431 178.250 176.870 -0.085 0.000 1.137 169 L CA 0.256 55.053 54.840 -0.071 0.000 0.863 169 L CB -0.516 41.518 42.059 -0.042 0.000 0.985 169 L HN 0.784 nan 8.230 nan 0.000 0.451 170 S N -0.789 114.861 115.700 -0.084 0.000 3.236 170 S HA -0.174 4.296 4.470 -0.000 0.000 0.629 170 S C 0.194 174.762 174.600 -0.054 0.000 2.873 170 S CA 0.745 58.900 58.200 -0.076 0.000 3.603 170 S CB -1.116 62.024 63.200 -0.101 0.000 0.287 170 S HN 0.565 nan 8.310 nan 0.000 1.458 171 G N 0.073 108.850 108.800 -0.039 0.000 2.692 171 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 171 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 171 G C -1.648 173.247 174.900 -0.008 0.000 1.423 171 G CA -0.686 44.407 45.100 -0.011 0.000 0.843 171 G HN 0.734 nan 8.290 nan 0.000 0.486 172 K N 0.397 120.790 120.400 -0.012 0.000 2.355 172 K HA 0.267 4.586 4.320 -0.000 0.000 0.270 172 K C -0.075 176.473 176.600 -0.088 0.000 1.003 172 K CA 0.172 56.426 56.287 -0.056 0.000 0.957 172 K CB 0.879 33.346 32.500 -0.054 0.000 0.939 172 K HN 0.259 nan 8.250 nan 0.000 0.482 173 K N 3.265 123.553 120.400 -0.187 0.000 2.235 173 K HA 0.275 4.595 4.320 -0.000 0.000 0.266 173 K C -2.423 173.976 176.600 -0.336 0.000 0.980 173 K CA -1.995 54.045 56.287 -0.412 0.000 0.849 173 K CB 1.303 33.643 32.500 -0.266 0.000 1.098 173 K HN 0.324 nan 8.250 nan 0.000 0.445 174 P HA 0.087 nan 4.420 nan 0.000 0.268 174 P C -0.617 176.632 177.300 -0.085 0.000 1.205 174 P CA -0.238 62.739 63.100 -0.205 0.000 0.771 174 P CB 0.628 32.214 31.700 -0.190 0.000 0.858 175 R N 1.643 122.080 120.500 -0.104 0.000 2.596 175 R HA 0.436 4.776 4.340 -0.000 0.000 0.267 175 R C 0.269 176.272 176.300 -0.493 0.000 1.026 175 R CA -1.236 54.736 56.100 -0.214 0.000 1.087 175 R CB 0.241 30.421 30.300 -0.200 0.000 1.132 175 R HN 0.473 nan 8.270 nan 0.000 0.531 176 L N 2.758 123.410 121.223 -0.951 0.000 2.554 176 L HA -0.008 4.332 4.340 -0.000 0.000 0.293 176 L C -1.654 174.790 176.870 -0.710 0.000 1.252 176 L CA -0.843 53.172 54.840 -1.374 0.000 0.862 176 L CB -0.193 41.273 42.059 -0.987 0.000 1.113 176 L HN 0.254 nan 8.230 nan 0.000 0.510 177 P HA -0.043 nan 4.420 nan 0.000 0.267 177 P C 0.231 177.366 177.300 -0.274 0.000 1.200 177 P CA -0.125 62.785 63.100 -0.317 0.000 0.772 177 P CB 0.509 32.060 31.700 -0.248 0.000 0.855 178 K N 2.311 122.595 120.400 -0.195 0.000 2.059 178 K HA -0.306 4.013 4.320 -0.000 0.000 0.212 178 K C 1.463 177.984 176.600 -0.132 0.000 1.050 178 K CA 1.989 58.186 56.287 -0.150 0.000 0.927 178 K CB -0.143 32.284 32.500 -0.122 0.000 0.714 178 K HN 0.393 nan 8.250 nan 0.000 0.447 179 Q N -0.147 119.571 119.800 -0.136 0.000 2.291 179 Q HA -0.080 4.259 4.340 -0.000 0.000 0.206 179 Q C 1.836 177.676 176.000 -0.266 0.000 0.976 179 Q CA 1.503 57.210 55.803 -0.160 0.000 0.875 179 Q CB -0.247 28.429 28.738 -0.104 0.000 0.927 179 Q HN 0.429 nan 8.270 nan 0.000 0.450 180 A N -0.093 122.570 122.820 -0.262 0.000 1.930 180 A HA -0.017 4.302 4.320 -0.000 0.000 0.215 180 A C 2.115 179.530 177.584 -0.282 0.000 1.176 180 A CA 1.155 53.033 52.037 -0.264 0.000 0.632 180 A CB -0.127 18.693 19.000 -0.300 0.000 0.819 180 A HN 0.237 nan 8.150 nan 0.000 0.445 181 V N -2.300 117.461 119.914 -0.255 0.000 2.795 181 V HA 0.076 4.195 4.120 -0.000 0.000 0.243 181 V C 0.785 176.807 176.094 -0.119 0.000 1.069 181 V CA 0.543 62.764 62.300 -0.132 0.000 1.089 181 V CB -0.421 31.343 31.823 -0.098 0.000 0.756 181 V HN 0.551 nan 8.190 nan 0.000 0.471 182 Y N 2.208 122.317 120.300 -0.319 0.000 2.326 182 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 182 Y C -0.038 175.639 175.900 -0.373 0.000 1.023 182 Y CA -1.009 56.958 58.100 -0.222 0.000 1.143 182 Y CB 0.329 38.702 38.460 -0.145 0.000 1.183 182 Y HN 0.283 nan 8.280 nan 0.000 0.485 183 H N 4.633 123.279 119.070 -0.706 0.000 2.690 183 H HA 0.302 4.858 4.556 -0.000 0.000 0.368 183 H C -1.053 173.843 175.328 -0.719 0.000 1.150 183 H CA -1.010 54.696 56.048 -0.571 0.000 1.174 183 H CB 2.013 31.524 29.762 -0.418 0.000 1.684 183 H HN 0.650 nan 8.280 nan 0.000 0.538 184 E N 2.161 122.166 120.200 -0.325 0.000 2.081 184 E HA 0.112 4.462 4.350 -0.000 0.000 0.276 184 E C 0.114 176.647 176.600 -0.111 0.000 0.950 184 E CA -0.395 55.864 56.400 -0.235 0.000 0.776 184 E CB 0.708 30.335 29.700 -0.123 0.000 1.094 184 E HN 0.582 nan 8.360 nan 0.000 0.402 185 N N 0.481 119.126 118.700 -0.091 0.000 2.282 185 N HA -0.201 4.539 4.740 -0.000 0.000 0.222 185 N C 0.195 175.686 175.510 -0.033 0.000 0.937 185 N CA 2.354 55.377 53.050 -0.044 0.000 2.775 185 N CB -1.032 37.440 38.487 -0.024 0.000 0.817 185 N HN 0.630 nan 8.380 nan 0.000 0.463 186 T N -3.300 111.237 114.554 -0.028 0.000 2.896 186 T HA 0.507 4.856 4.350 -0.000 0.000 0.297 186 T C -0.650 174.048 174.700 -0.003 0.000 1.108 186 T CA -0.723 61.375 62.100 -0.004 0.000 1.004 186 T CB 2.272 71.148 68.868 0.014 0.000 1.159 186 T HN 0.178 nan 8.240 nan 0.000 0.499 187 Y N 2.495 122.703 120.300 -0.154 0.000 2.526 187 Y HA 0.318 4.868 4.550 -0.000 0.000 0.330 187 Y C 0.620 176.504 175.900 -0.027 0.000 1.156 187 Y CA -0.102 57.821 58.100 -0.295 0.000 1.419 187 Y CB 0.521 38.780 38.460 -0.335 0.000 1.250 187 Y HN 0.785 nan 8.280 nan 0.000 0.540 188 N N 5.099 123.834 118.700 0.059 0.000 2.401 188 N HA 0.088 4.828 4.740 -0.000 0.000 0.255 188 N C 0.134 175.782 175.510 0.230 0.000 1.110 188 N CA -0.080 53.055 53.050 0.141 0.000 0.949 188 N CB 0.824 39.362 38.487 0.085 0.000 1.110 188 N HN 0.573 nan 8.380 nan 0.000 0.490 189 V N 1.039 121.089 119.914 0.228 0.000 3.542 189 V HA 0.262 4.382 4.120 -0.000 0.000 0.296 189 V C 0.799 176.965 176.094 0.119 0.000 1.364 189 V CA -0.662 61.756 62.300 0.197 0.000 1.118 189 V CB -0.818 31.083 31.823 0.130 0.000 0.972 189 V HN 0.591 nan 8.190 nan 0.000 0.430 190 N N 2.731 121.501 118.700 0.117 0.000 2.414 190 N HA -0.052 4.688 4.740 -0.000 0.000 0.268 190 N C 1.472 177.063 175.510 0.136 0.000 1.286 190 N CA 1.081 54.189 53.050 0.097 0.000 0.896 190 N CB 1.642 40.175 38.487 0.077 0.000 1.093 190 N HN 0.680 nan 8.380 nan 0.000 0.480 191 T N 1.114 115.733 114.554 0.109 0.000 2.746 191 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 191 T C 1.054 175.868 174.700 0.189 0.000 1.039 191 T CA 1.122 63.306 62.100 0.140 0.000 1.142 191 T CB -0.029 68.888 68.868 0.081 0.000 0.866 191 T HN 0.391 nan 8.240 nan 0.000 0.444 192 D N 1.666 122.143 120.400 0.129 0.000 2.117 192 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 192 D C 2.014 178.396 176.300 0.136 0.000 0.987 192 D CA 1.165 55.233 54.000 0.113 0.000 0.829 192 D CB -0.500 40.335 40.800 0.059 0.000 0.961 192 D HN 0.370 nan 8.370 nan 0.000 0.460 193 D N -0.286 120.191 120.400 0.127 0.000 2.117 193 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 193 D C 1.849 178.252 176.300 0.172 0.000 0.987 193 D CA 0.404 54.478 54.000 0.123 0.000 0.829 193 D CB -0.483 40.370 40.800 0.089 0.000 0.961 193 D HN 0.175 nan 8.370 nan 0.000 0.460 194 F N 1.873 121.870 119.950 0.077 0.000 2.069 194 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 194 F C 2.379 178.238 175.800 0.098 0.000 1.113 194 F CA 1.525 59.576 58.000 0.085 0.000 1.214 194 F CB 0.018 39.078 39.000 0.101 0.000 0.978 194 F HN -0.199 nan 8.300 nan 0.000 0.474 195 R N -0.951 119.688 120.500 0.232 0.000 2.081 195 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 195 R C 2.465 178.799 176.300 0.058 0.000 1.131 195 R CA 1.580 57.761 56.100 0.135 0.000 0.960 195 R CB -1.108 29.302 30.300 0.184 0.000 0.856 195 R HN 0.504 nan 8.270 nan 0.000 0.436 196 H N 0.714 119.783 119.070 -0.001 0.000 2.321 196 H HA -0.030 4.525 4.556 -0.001 0.000 0.300 196 H C 0.276 175.571 175.328 -0.055 0.000 1.087 196 H CA 1.226 57.264 56.048 -0.017 0.000 1.319 196 H CB 0.194 29.953 29.762 -0.005 0.000 1.379 196 H HN 0.052 nan 8.280 nan 0.000 0.501 200 T N 0.443 114.910 114.554 -0.145 0.000 2.708 200 T HA -0.131 4.218 4.350 -0.000 0.000 0.266 200 T C 1.578 176.263 174.700 -0.026 0.000 1.037 200 T CA 1.460 63.482 62.100 -0.131 0.000 1.146 200 T CB -0.346 68.386 68.868 -0.227 0.000 0.865 200 T HN 0.257 nan 8.240 nan 0.000 0.435 201 Y N 2.189 122.387 120.300 -0.170 0.000 2.181 201 Y HA -0.123 4.426 4.550 -0.001 0.000 0.288 201 Y C 2.135 177.990 175.900 -0.074 0.000 1.146 201 Y CA 0.978 58.976 58.100 -0.170 0.000 1.164 201 Y CB -0.645 37.655 38.460 -0.267 0.000 0.982 201 Y HN 0.130 nan 8.280 nan 0.000 0.515 202 D N 0.017 120.406 120.400 -0.018 0.000 2.149 202 D HA -0.193 4.446 4.640 -0.000 0.000 0.198 202 D C 2.144 178.420 176.300 -0.040 0.000 0.990 202 D CA 1.382 55.369 54.000 -0.023 0.000 0.839 202 D CB -0.192 40.638 40.800 0.051 0.000 0.948 202 D HN 0.367 nan 8.370 nan 0.000 0.460 203 K N 0.013 120.391 120.400 -0.036 0.000 2.062 203 K HA -0.081 4.238 4.320 -0.000 0.000 0.205 203 K C 1.923 178.502 176.600 -0.036 0.000 1.051 203 K CA 1.209 57.482 56.287 -0.024 0.000 0.941 203 K CB 0.009 32.495 32.500 -0.024 0.000 0.719 203 K HN -0.025 nan 8.250 nan 0.000 0.440 204 T N 2.133 116.647 114.554 -0.067 0.000 2.684 204 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 204 T C 1.788 176.428 174.700 -0.100 0.000 1.036 204 T CA 1.311 63.367 62.100 -0.072 0.000 1.148 204 T CB -0.060 68.773 68.868 -0.058 0.000 0.863 204 T HN 0.124 nan 8.240 nan 0.000 0.436 205 I N 1.997 122.442 120.570 -0.209 0.000 2.233 205 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 205 I C 2.868 179.045 176.117 0.100 0.000 1.093 205 I CA 1.442 62.654 61.300 -0.146 0.000 1.380 205 I CB -1.676 36.170 38.000 -0.257 0.000 1.067 205 I HN 0.341 nan 8.210 nan 0.000 0.413 206 S N 0.873 116.628 115.700 0.092 0.000 2.370 206 S HA -0.213 4.256 4.470 -0.000 0.000 0.226 206 S C 1.678 176.343 174.600 0.109 0.000 1.033 206 S CA 1.480 59.761 58.200 0.136 0.000 1.011 206 S CB -0.584 62.660 63.200 0.074 0.000 0.852 206 S HN 0.339 nan 8.310 nan 0.000 0.457 207 D N 0.475 120.908 120.400 0.055 0.000 2.117 207 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 207 D C 1.618 177.931 176.300 0.022 0.000 0.987 207 D CA 1.347 55.365 54.000 0.031 0.000 0.829 207 D CB -0.636 40.172 40.800 0.014 0.000 0.961 207 D HN 0.603 nan 8.370 nan 0.000 0.460 208 Y N 0.376 120.610 120.300 -0.111 0.000 2.097 208 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 208 Y C 2.075 177.854 175.900 -0.202 0.000 1.152 208 Y CA 1.678 59.657 58.100 -0.202 0.000 1.136 208 Y CB -0.583 37.674 38.460 -0.338 0.000 0.975 208 Y HN -0.034 nan 8.280 nan 0.000 0.498 209 Y N 0.142 120.452 120.300 0.018 0.000 2.242 209 Y HA -0.176 4.374 4.550 -0.001 0.000 0.291 209 Y C 2.813 178.652 175.900 -0.101 0.000 1.137 209 Y CA 1.774 59.839 58.100 -0.058 0.000 1.181 209 Y CB -0.683 37.805 38.460 0.048 0.000 0.989 209 Y HN 0.092 nan 8.280 nan 0.000 0.527 210 R N 0.496 121.037 120.500 0.068 0.000 2.091 210 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 210 R C 2.173 178.447 176.300 -0.044 0.000 1.136 210 R CA 1.886 57.996 56.100 0.016 0.000 0.959 210 R CB -0.205 30.105 30.300 0.016 0.000 0.856 210 R HN 0.426 nan 8.270 nan 0.000 0.437 211 E N -0.243 119.893 120.200 -0.108 0.000 2.076 211 E HA -0.204 4.145 4.350 -0.000 0.000 0.190 211 E C 2.052 178.543 176.600 -0.182 0.000 0.979 211 E CA 0.751 57.067 56.400 -0.140 0.000 0.807 211 E CB 0.079 29.685 29.700 -0.157 0.000 0.761 211 E HN 0.138 nan 8.360 nan 0.000 0.454 212 R N 0.264 120.588 120.500 -0.295 0.000 2.096 212 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 212 R C 2.036 178.268 176.300 -0.114 0.000 1.127 212 R CA 2.237 58.166 56.100 -0.284 0.000 0.968 212 R CB -0.410 29.597 30.300 -0.489 0.000 0.861 212 R HN 0.198 nan 8.270 nan 0.000 0.440 213 T N -3.573 110.949 114.554 -0.053 0.000 3.044 213 T HA 0.194 4.544 4.350 -0.000 0.000 0.260 213 T C 0.033 174.722 174.700 -0.018 0.000 1.019 213 T CA 0.064 62.157 62.100 -0.012 0.000 0.921 213 T CB -0.126 68.759 68.868 0.029 0.000 1.053 213 T HN 0.346 nan 8.240 nan 0.000 0.533 214 N N 1.197 119.879 118.700 -0.031 0.000 2.681 214 N HA -0.125 4.614 4.740 -0.000 0.000 0.259 214 N C 1.118 176.620 175.510 -0.013 0.000 1.066 214 N CA 1.278 54.313 53.050 -0.026 0.000 0.717 214 N CB -1.453 37.018 38.487 -0.026 0.000 0.885 214 N HN 1.008 nan 8.380 nan 0.000 0.547 215 G N -0.104 108.692 108.800 -0.007 0.000 2.257 215 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.267 215 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.267 215 G C 1.019 175.921 174.900 0.003 0.000 0.984 215 G CA 0.779 45.879 45.100 0.000 0.000 0.626 215 G HN 0.478 nan 8.290 nan 0.000 0.540 216 K N 0.095 120.495 120.400 0.001 0.000 2.525 216 K HA 0.112 4.432 4.320 -0.000 0.000 0.192 216 K C 1.131 177.728 176.600 -0.004 0.000 1.029 216 K CA 0.440 56.726 56.287 -0.002 0.000 1.029 216 K CB 0.246 32.744 32.500 -0.004 0.000 0.814 216 K HN 0.589 nan 8.250 nan 0.000 0.503 217 R N 0.798 121.301 120.500 0.006 0.000 2.518 217 R HA 0.048 4.388 4.340 -0.000 0.000 0.287 217 R C -0.612 175.709 176.300 0.035 0.000 1.135 217 R CA 0.025 56.119 56.100 -0.009 0.000 0.967 217 R CB 0.909 31.192 30.300 -0.027 0.000 1.212 217 R HN 0.073 nan 8.270 nan 0.000 0.422 218 E N 3.329 123.537 120.200 0.013 0.000 2.876 218 E HA 0.059 4.409 4.350 -0.000 0.000 0.208 218 E C -0.821 175.807 176.600 0.046 0.000 0.981 218 E CA -0.472 55.961 56.400 0.055 0.000 1.174 218 E CB 0.469 30.191 29.700 0.036 0.000 1.047 218 E HN 0.686 nan 8.360 nan 0.000 0.477 219 E N 1.633 121.824 120.200 -0.016 0.000 2.415 219 E HA 0.094 4.444 4.350 -0.000 0.000 0.262 219 E C 0.216 176.858 176.600 0.069 0.000 1.038 219 E CA 0.081 56.466 56.400 -0.024 0.000 0.921 219 E CB 0.478 30.103 29.700 -0.125 0.000 0.950 219 E HN 0.150 nan 8.360 nan 0.000 0.438 220 T N -0.536 114.055 114.554 0.061 0.000 2.862 220 T HA 0.059 4.409 4.350 -0.000 0.000 0.276 220 T C 0.294 175.074 174.700 0.135 0.000 0.974 220 T CA -0.745 61.413 62.100 0.097 0.000 0.966 220 T CB 0.790 69.702 68.868 0.073 0.000 1.072 220 T HN 0.806 nan 8.240 nan 0.000 0.538 221 W N 0.733 121.990 121.300 -0.072 0.000 2.388 221 W HA -0.023 4.637 4.660 -0.001 0.000 0.294 221 W C 2.545 179.082 176.519 0.030 0.000 1.212 221 W CA 1.510 58.824 57.345 -0.052 0.000 1.271 221 W CB -0.669 28.677 29.460 -0.189 0.000 1.126 221 W HN 0.720 nan 8.180 nan 0.000 0.535 222 S N 0.434 116.218 115.700 0.141 0.000 2.370 222 S HA -0.227 4.242 4.470 -0.000 0.000 0.226 222 S C 1.301 175.872 174.600 -0.049 0.000 1.033 222 S CA 1.771 59.989 58.200 0.031 0.000 1.011 222 S CB -0.583 62.681 63.200 0.108 0.000 0.852 222 S HN 0.267 nan 8.310 nan 0.000 0.457 223 D N 0.962 121.350 120.400 -0.021 0.000 2.117 223 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 223 D C 2.080 178.338 176.300 -0.070 0.000 0.987 223 D CA 0.933 54.914 54.000 -0.033 0.000 0.829 223 D CB -0.391 40.397 40.800 -0.021 0.000 0.961 223 D HN 0.426 nan 8.370 nan 0.000 0.460 224 Q N -0.229 119.505 119.800 -0.110 0.000 2.079 224 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 224 Q C 2.067 177.969 176.000 -0.163 0.000 0.974 224 Q CA 0.698 56.422 55.803 -0.132 0.000 0.840 224 Q CB 0.148 28.811 28.738 -0.125 0.000 0.898 224 Q HN 0.169 nan 8.270 nan 0.000 0.430 225 I N 0.813 121.179 120.570 -0.340 0.000 2.252 225 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 225 I C 2.341 178.429 176.117 -0.048 0.000 1.102 225 I CA 1.065 62.195 61.300 -0.283 0.000 1.385 225 I CB -1.198 36.441 38.000 -0.602 0.000 1.064 225 I HN 0.317 nan 8.210 nan 0.000 0.414 226 L N 0.497 121.679 121.223 -0.069 0.000 2.012 226 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 226 L C 2.459 179.321 176.870 -0.013 0.000 1.073 226 L CA 1.510 56.335 54.840 -0.024 0.000 0.748 226 L CB -0.505 41.544 42.059 -0.017 0.000 0.891 226 L HN 0.386 nan 8.230 nan 0.000 0.431 227 N N -0.336 118.360 118.700 -0.008 0.000 2.188 227 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 227 N C 0.977 176.504 175.510 0.028 0.000 1.018 227 N CA 0.357 53.408 53.050 0.000 0.000 0.858 227 N CB 0.089 38.574 38.487 -0.004 0.000 0.989 227 N HN 0.113 nan 8.380 nan 0.000 0.426 231 Q N 2.563 122.267 119.800 -0.160 0.000 2.651 231 Q HA 0.031 4.370 4.340 -0.000 0.000 0.224 231 Q C -0.804 175.131 176.000 -0.108 0.000 1.094 231 Q CA 0.538 56.265 55.803 -0.127 0.000 1.018 231 Q CB 0.282 28.928 28.738 -0.153 0.000 1.292 231 Q HN -0.084 nan 8.270 nan 0.000 0.588 232 K N 2.054 122.417 120.400 -0.062 0.000 2.395 232 K HA 0.233 4.553 4.320 -0.000 0.000 0.283 232 K C -2.147 174.430 176.600 -0.039 0.000 1.068 232 K CA -0.812 55.454 56.287 -0.035 0.000 1.039 232 K CB -0.708 31.786 32.500 -0.010 0.000 0.924 232 K HN 0.424 nan 8.250 nan 0.000 0.468 233 P HA 0.155 nan 4.420 nan 0.000 0.277 233 P C -0.633 176.691 177.300 0.041 0.000 1.240 233 P CA -0.701 62.380 63.100 -0.032 0.000 0.798 233 P CB 0.814 32.488 31.700 -0.043 0.000 0.979 234 R N 0.911 121.446 120.500 0.058 0.000 4.518 234 R HA 0.090 4.429 4.340 -0.000 0.000 0.243 234 R C 1.090 177.419 176.300 0.048 0.000 1.720 234 R CA 0.129 56.311 56.100 0.137 0.000 1.526 234 R CB -0.825 29.550 30.300 0.126 0.000 1.425 234 R HN 0.599 nan 8.270 nan 0.000 0.787 235 T N -2.094 112.510 114.554 0.083 0.000 2.833 235 T HA -0.248 4.101 4.350 -0.000 0.000 0.269 235 T C 1.943 176.670 174.700 0.045 0.000 1.054 235 T CA 1.115 63.242 62.100 0.046 0.000 1.135 235 T CB -0.407 68.493 68.868 0.053 0.000 0.869 235 T HN 0.633 nan 8.240 nan 0.000 0.466 236 Y N 1.865 122.185 120.300 0.035 0.000 2.298 236 Y HA 0.040 4.590 4.550 -0.000 0.000 0.287 236 Y C 1.922 177.883 175.900 0.101 0.000 1.164 236 Y CA 0.523 58.656 58.100 0.054 0.000 1.229 236 Y CB -0.901 37.578 38.460 0.032 0.000 0.977 236 Y HN 0.179 nan 8.280 nan 0.000 0.538 237 L N 0.708 121.503 121.223 -0.713 0.000 2.191 237 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 237 L C 1.975 178.752 176.870 -0.156 0.000 1.103 237 L CA 1.087 55.629 54.840 -0.497 0.000 0.769 237 L CB -0.648 41.163 42.059 -0.412 0.000 0.908 237 L HN 0.312 nan 8.230 nan 0.000 0.438 238 N N 0.244 118.887 118.700 -0.094 0.000 2.061 238 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 238 N C 1.396 176.884 175.510 -0.037 0.000 1.030 238 N CA 1.635 54.656 53.050 -0.048 0.000 0.856 238 N CB -0.289 38.187 38.487 -0.018 0.000 1.023 238 N HN 0.376 nan 8.380 nan 0.000 0.424 239 D N -1.036 119.368 120.400 0.006 0.000 2.216 239 D HA -0.056 4.583 4.640 -0.000 0.000 0.208 239 D C 1.830 178.152 176.300 0.036 0.000 0.960 239 D CA 0.277 54.294 54.000 0.027 0.000 0.861 239 D CB -0.410 40.431 40.800 0.069 0.000 0.985 239 D HN 0.244 nan 8.370 nan 0.000 0.493 240 Y N 2.571 122.865 120.300 -0.009 0.000 2.145 240 Y HA -0.250 4.299 4.550 -0.000 0.000 0.286 240 Y C 2.317 178.219 175.900 0.003 0.000 1.145 240 Y CA 1.616 59.735 58.100 0.031 0.000 1.148 240 Y CB -0.336 38.188 38.460 0.106 0.000 0.981 240 Y HN -0.109 nan 8.280 nan 0.000 0.507 241 V N -1.044 118.841 119.914 -0.047 0.000 2.392 241 V HA -0.292 3.827 4.120 -0.000 0.000 0.249 241 V C 2.028 178.054 176.094 -0.112 0.000 1.059 241 V CA 2.308 64.554 62.300 -0.090 0.000 1.051 241 V CB -0.791 30.956 31.823 -0.127 0.000 0.658 241 V HN 0.355 nan 8.190 nan 0.000 0.455 242 K N 0.317 120.637 120.400 -0.133 0.000 2.097 242 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 242 K C 2.326 178.844 176.600 -0.137 0.000 1.049 242 K CA 1.824 58.044 56.287 -0.112 0.000 0.933 242 K CB -0.263 32.186 32.500 -0.086 0.000 0.717 242 K HN 0.713 nan 8.250 nan 0.000 0.442 243 E N 1.020 121.097 120.200 -0.205 0.000 2.153 243 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 243 E C 1.180 177.615 176.600 -0.274 0.000 0.988 243 E CA 0.970 57.225 56.400 -0.241 0.000 0.811 243 E CB 0.319 29.831 29.700 -0.312 0.000 0.746 243 E HN 0.039 nan 8.360 nan 0.000 0.466 244 K N -0.795 119.428 120.400 -0.294 0.000 2.444 244 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 244 K C 0.903 177.397 176.600 -0.176 0.000 1.024 244 K CA 0.752 56.940 56.287 -0.165 0.000 1.077 244 K CB 0.983 33.462 32.500 -0.034 0.000 0.833 244 K HN 0.299 nan 8.250 nan 0.000 0.517 245 G N 1.237 109.911 108.800 -0.211 0.000 2.131 245 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 245 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 245 G C -0.184 174.566 174.900 -0.250 0.000 0.990 245 G CA -0.345 44.571 45.100 -0.306 0.000 0.671 245 G HN 0.198 nan 8.290 nan 0.000 0.521 246 F N -0.635 119.262 119.950 -0.089 0.000 2.538 246 F HA 0.654 5.180 4.527 -0.001 0.000 0.325 246 F C 1.157 176.782 175.800 -0.293 0.000 1.066 246 F CA -0.408 57.522 58.000 -0.118 0.000 0.946 246 F CB 1.676 40.612 39.000 -0.106 0.000 1.199 246 F HN 0.016 nan 8.300 nan 0.000 0.473 247 N N 0.766 119.378 118.700 -0.147 0.000 2.693 247 N HA -0.242 4.497 4.740 -0.000 0.000 0.249 247 N C 0.976 176.400 175.510 -0.142 0.000 1.119 247 N CA 0.950 53.836 53.050 -0.274 0.000 0.717 247 N CB -0.472 37.584 38.487 -0.718 0.000 1.071 247 N HN 0.694 nan 8.380 nan 0.000 0.555 248 K N -0.252 120.099 120.400 -0.081 0.000 2.057 248 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 248 K C 0.509 177.087 176.600 -0.036 0.000 1.050 248 K CA 1.099 57.353 56.287 -0.055 0.000 0.935 248 K CB -0.051 32.425 32.500 -0.041 0.000 0.715 248 K HN 0.455 nan 8.250 nan 0.000 0.439 249 N N 0.000 118.685 118.700 -0.024 0.000 1.763 249 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 249 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 249 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667