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 3ka8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSQVRQNYHS DCEAAVNRML NLELYASYTY SSMYAFFDRD DVALHNVAEF DATA SEQUENCE FKEHSHEERE HAEKFMKYQN KRGGRVVLQD IKKPERDEWG NTLEAMQAAL DATA SEQUENCE QLEKTVNQAL LDLHKLATDK VDPHLCDFLE SEYLEEQVKH IKRIGDFITN DATA SEQUENCE LKRLGLPENG MGEYLFDKHS VK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.089 176.094 -0.009 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 S N 0.712 116.409 115.700 -0.006 0.000 2.560 2 S HA 0.143 4.611 4.470 -0.002 0.000 0.284 2 S C 1.246 175.834 174.600 -0.021 0.000 1.327 2 S CA 0.713 58.905 58.200 -0.013 0.000 1.055 2 S CB 0.960 64.152 63.200 -0.013 0.000 0.868 2 S HN 1.405 nan 8.310 nan 0.000 0.506 3 Q N 3.243 123.028 119.800 -0.025 0.000 2.291 3 Q HA -0.104 4.234 4.340 -0.002 0.000 0.206 3 Q C 1.641 177.617 176.000 -0.040 0.000 0.976 3 Q CA 1.894 57.679 55.803 -0.029 0.000 0.875 3 Q CB -0.669 28.052 28.738 -0.028 0.000 0.927 3 Q HN 0.764 nan 8.270 nan 0.000 0.450 4 V N -1.548 118.334 119.914 -0.053 0.000 3.235 4 V HA 0.118 4.237 4.120 -0.002 0.000 0.259 4 V C 1.230 177.272 176.094 -0.087 0.000 1.133 4 V CA 0.160 62.413 62.300 -0.079 0.000 1.128 4 V CB -0.618 31.143 31.823 -0.104 0.000 0.757 4 V HN 0.208 nan 8.190 nan 0.000 0.469 5 R N 1.645 122.111 120.500 -0.057 0.000 2.489 5 R HA 0.337 4.676 4.340 -0.002 0.000 0.287 5 R C -0.249 176.036 176.300 -0.025 0.000 1.053 5 R CA 0.204 56.283 56.100 -0.035 0.000 1.036 5 R CB 0.236 30.547 30.300 0.019 0.000 0.966 5 R HN 0.733 nan 8.270 nan 0.000 0.432 6 Q N 3.594 123.380 119.800 -0.024 0.000 2.313 6 Q HA 0.064 4.403 4.340 -0.002 0.000 0.255 6 Q C -1.132 174.885 176.000 0.029 0.000 0.944 6 Q CA -0.513 55.285 55.803 -0.008 0.000 0.881 6 Q CB 1.119 29.834 28.738 -0.040 0.000 1.375 6 Q HN 0.805 nan 8.270 nan 0.000 0.422 7 N N 2.229 120.967 118.700 0.063 0.000 2.735 7 N HA -0.256 4.483 4.740 -0.002 0.000 0.248 7 N C -2.183 173.448 175.510 0.202 0.000 1.083 7 N CA 0.983 54.094 53.050 0.101 0.000 0.703 7 N CB -0.908 37.626 38.487 0.079 0.000 1.005 7 N HN 0.566 nan 8.380 nan 0.000 0.550 8 Y N 1.372 121.684 120.300 0.021 0.000 2.447 8 Y HA 0.366 4.915 4.550 -0.002 0.000 0.325 8 Y C -0.040 175.891 175.900 0.051 0.000 0.976 8 Y CA -1.220 56.907 58.100 0.045 0.000 1.280 8 Y CB 0.196 38.660 38.460 0.007 0.000 1.104 8 Y HN 0.190 nan 8.280 nan 0.000 0.486 9 H N 2.693 121.680 119.070 -0.139 0.000 2.732 9 H HA 0.030 4.585 4.556 -0.002 0.000 0.351 9 H C 1.156 176.300 175.328 -0.307 0.000 1.090 9 H CA 1.313 57.261 56.048 -0.166 0.000 1.431 9 H CB 1.879 31.580 29.762 -0.102 0.000 1.447 9 H HN 0.802 nan 8.280 nan 0.000 0.582 10 S N 2.714 118.173 115.700 -0.401 0.000 2.387 10 S HA -0.172 4.296 4.470 -0.002 0.000 0.230 10 S C 1.184 175.764 174.600 -0.033 0.000 1.035 10 S CA 1.769 59.842 58.200 -0.212 0.000 1.014 10 S CB 0.032 63.101 63.200 -0.219 0.000 0.836 10 S HN 0.682 nan 8.310 nan 0.000 0.466 11 D N 0.529 121.092 120.400 0.272 0.000 2.144 11 D HA -0.034 4.605 4.640 -0.002 0.000 0.200 11 D C 2.113 178.399 176.300 -0.025 0.000 0.978 11 D CA 1.095 55.159 54.000 0.105 0.000 0.833 11 D CB -0.739 40.080 40.800 0.031 0.000 0.961 11 D HN 0.455 nan 8.370 nan 0.000 0.470 12 C N 0.675 119.932 119.300 -0.072 0.000 2.466 12 C HA -0.057 4.402 4.460 -0.002 0.000 0.278 12 C C 2.594 177.470 174.990 -0.190 0.000 1.288 12 C CA 0.269 59.209 59.018 -0.129 0.000 1.722 12 C CB -0.679 26.986 27.740 -0.125 0.000 2.017 12 C HN 0.441 nan 8.230 nan 0.000 0.488 13 E N 1.321 121.267 120.200 -0.423 0.000 2.070 13 E HA -0.251 4.098 4.350 -0.002 0.000 0.197 13 E C 2.175 178.747 176.600 -0.047 0.000 1.004 13 E CA 1.686 57.950 56.400 -0.228 0.000 0.805 13 E CB -0.205 29.334 29.700 -0.269 0.000 0.744 13 E HN 0.582 nan 8.360 nan 0.000 0.451 14 A N 1.070 123.852 122.820 -0.064 0.000 1.902 14 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 14 A C 2.405 179.964 177.584 -0.042 0.000 1.181 14 A CA 1.830 53.846 52.037 -0.036 0.000 0.623 14 A CB -0.778 18.204 19.000 -0.031 0.000 0.818 14 A HN 0.439 nan 8.150 nan 0.000 0.443 15 A N -0.636 122.153 122.820 -0.052 0.000 1.972 15 A HA 0.037 4.356 4.320 -0.002 0.000 0.219 15 A C 2.192 179.710 177.584 -0.111 0.000 1.169 15 A CA 1.652 53.647 52.037 -0.070 0.000 0.635 15 A CB -0.794 18.169 19.000 -0.061 0.000 0.810 15 A HN 0.360 nan 8.150 nan 0.000 0.446 16 V N 0.965 120.837 119.914 -0.069 0.000 2.343 16 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 16 V C 2.299 178.301 176.094 -0.153 0.000 1.051 16 V CA 2.082 64.311 62.300 -0.117 0.000 1.036 16 V CB -0.888 31.029 31.823 0.156 0.000 0.654 16 V HN 0.558 nan 8.190 nan 0.000 0.451 17 N N 0.310 118.983 118.700 -0.045 0.000 2.120 17 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 17 N C 1.981 177.448 175.510 -0.072 0.000 1.024 17 N CA 1.367 54.399 53.050 -0.030 0.000 0.852 17 N CB -0.330 38.159 38.487 0.003 0.000 1.003 17 N HN 0.479 nan 8.380 nan 0.000 0.424 18 R N -0.026 120.421 120.500 -0.089 0.000 2.092 18 R HA -0.023 4.316 4.340 -0.002 0.000 0.231 18 R C 2.064 178.285 176.300 -0.132 0.000 1.119 18 R CA 0.974 57.020 56.100 -0.089 0.000 0.970 18 R CB -0.228 30.025 30.300 -0.079 0.000 0.864 18 R HN 0.165 nan 8.270 nan 0.000 0.440 19 M N 0.881 120.334 119.600 -0.244 0.000 2.132 19 M HA -0.100 4.378 4.480 -0.002 0.000 0.263 19 M C 1.966 178.077 176.300 -0.315 0.000 1.065 19 M CA 1.343 56.431 55.300 -0.354 0.000 1.122 19 M CB -0.305 31.886 32.600 -0.682 0.000 1.365 19 M HN 0.125 nan 8.290 nan 0.000 0.411 20 L N 0.698 121.726 121.223 -0.325 0.000 2.043 20 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 20 L C 2.084 178.981 176.870 0.044 0.000 1.075 20 L CA 2.220 57.030 54.840 -0.049 0.000 0.752 20 L CB -1.511 40.569 42.059 0.036 0.000 0.891 20 L HN 0.597 nan 8.230 nan 0.000 0.432 21 N N -0.371 118.335 118.700 0.011 0.000 2.120 21 N HA -0.217 4.522 4.740 -0.002 0.000 0.188 21 N C 1.968 177.537 175.510 0.098 0.000 1.024 21 N CA 1.726 54.807 53.050 0.051 0.000 0.852 21 N CB -0.133 38.367 38.487 0.022 0.000 1.003 21 N HN 0.439 nan 8.380 nan 0.000 0.424 22 L N 2.187 123.447 121.223 0.061 0.000 2.093 22 L HA -0.060 4.278 4.340 -0.002 0.000 0.208 22 L C 2.179 179.176 176.870 0.211 0.000 1.085 22 L CA 1.603 56.512 54.840 0.115 0.000 0.755 22 L CB -0.661 41.419 42.059 0.035 0.000 0.904 22 L HN 0.071 nan 8.230 nan 0.000 0.435 23 E N -0.158 120.161 120.200 0.197 0.000 2.085 23 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 23 E C 2.305 179.050 176.600 0.241 0.000 0.994 23 E CA 1.644 58.209 56.400 0.276 0.000 0.801 23 E CB -0.461 29.458 29.700 0.365 0.000 0.743 23 E HN 0.530 nan 8.360 nan 0.000 0.453 24 L N -0.066 121.277 121.223 0.200 0.000 2.046 24 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 24 L C 2.621 179.602 176.870 0.186 0.000 1.077 24 L CA 1.361 56.294 54.840 0.155 0.000 0.747 24 L CB -0.592 41.532 42.059 0.109 0.000 0.896 24 L HN 0.126 nan 8.230 nan 0.000 0.432 25 Y N 0.748 121.116 120.300 0.114 0.000 2.128 25 Y HA -0.332 4.216 4.550 -0.002 0.000 0.284 25 Y C 2.471 178.452 175.900 0.136 0.000 1.154 25 Y CA 1.471 59.655 58.100 0.140 0.000 1.149 25 Y CB -0.307 38.212 38.460 0.099 0.000 0.976 25 Y HN 0.116 nan 8.280 nan 0.000 0.505 26 A N -0.112 122.813 122.820 0.175 0.000 1.877 26 A HA -0.227 4.091 4.320 -0.002 0.000 0.216 26 A C 2.497 180.115 177.584 0.057 0.000 1.186 26 A CA 2.423 54.495 52.037 0.057 0.000 0.620 26 A CB -1.518 17.606 19.000 0.207 0.000 0.822 26 A HN 0.645 nan 8.150 nan 0.000 0.443 27 S N -1.566 114.229 115.700 0.158 0.000 2.374 27 S HA -0.271 4.198 4.470 -0.002 0.000 0.227 27 S C 2.004 176.710 174.600 0.176 0.000 1.037 27 S CA 1.775 60.080 58.200 0.175 0.000 1.024 27 S CB -0.791 62.473 63.200 0.107 0.000 0.861 27 S HN 0.566 nan 8.310 nan 0.000 0.456 28 Y N 2.838 123.107 120.300 -0.053 0.000 2.200 28 Y HA 0.019 4.567 4.550 -0.002 0.000 0.290 28 Y C 2.750 178.582 175.900 -0.114 0.000 1.137 28 Y CA 1.250 59.307 58.100 -0.070 0.000 1.163 28 Y CB -1.195 37.216 38.460 -0.082 0.000 0.988 28 Y HN 0.331 nan 8.280 nan 0.000 0.518 29 T N -0.138 114.283 114.554 -0.221 0.000 2.684 29 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 29 T C 1.601 176.097 174.700 -0.339 0.000 1.036 29 T CA 1.986 63.864 62.100 -0.370 0.000 1.148 29 T CB -0.607 67.934 68.868 -0.546 0.000 0.863 29 T HN 0.312 nan 8.240 nan 0.000 0.436 30 Y N 1.835 122.031 120.300 -0.173 0.000 2.224 30 Y HA -0.134 4.415 4.550 -0.002 0.000 0.289 30 Y C 2.983 178.887 175.900 0.008 0.000 1.146 30 Y CA 0.934 58.959 58.100 -0.125 0.000 1.182 30 Y CB -0.895 37.575 38.460 0.017 0.000 0.983 30 Y HN 0.308 nan 8.280 nan 0.000 0.524 31 S N -1.639 114.190 115.700 0.214 0.000 2.382 31 S HA -0.237 4.231 4.470 -0.002 0.000 0.228 31 S C 2.331 177.085 174.600 0.257 0.000 1.027 31 S CA 1.354 59.717 58.200 0.271 0.000 0.991 31 S CB -0.988 62.369 63.200 0.260 0.000 0.823 31 S HN 0.382 nan 8.310 nan 0.000 0.469 32 S N 1.326 117.082 115.700 0.092 0.000 2.368 32 S HA -0.062 4.407 4.470 -0.002 0.000 0.225 32 S C 2.022 176.726 174.600 0.174 0.000 1.030 32 S CA 1.592 59.879 58.200 0.144 0.000 0.999 32 S CB -0.602 62.710 63.200 0.185 0.000 0.844 32 S HN 0.628 nan 8.310 nan 0.000 0.459 33 M N -0.211 119.293 119.600 -0.161 0.000 2.086 33 M HA -0.098 4.380 4.480 -0.002 0.000 0.261 33 M C 2.096 178.600 176.300 0.340 0.000 1.067 33 M CA 2.005 57.151 55.300 -0.258 0.000 1.116 33 M CB -0.754 31.244 32.600 -1.002 0.000 1.348 33 M HN 0.580 nan 8.290 nan 0.000 0.407 34 Y N 1.409 121.892 120.300 0.304 0.000 2.081 34 Y HA -0.296 4.253 4.550 -0.002 0.000 0.280 34 Y C 2.370 178.464 175.900 0.322 0.000 1.163 34 Y CA 1.849 60.172 58.100 0.372 0.000 1.135 34 Y CB -0.772 37.849 38.460 0.269 0.000 0.970 34 Y HN 0.152 nan 8.280 nan 0.000 0.498 35 A N 0.055 122.762 122.820 -0.188 0.000 1.933 35 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 35 A C 2.245 179.760 177.584 -0.114 0.000 1.175 35 A CA 1.574 53.428 52.037 -0.304 0.000 0.628 35 A CB -1.611 17.396 19.000 0.010 0.000 0.814 35 A HN 0.683 nan 8.150 nan 0.000 0.444 36 F N -0.291 119.612 119.950 -0.079 0.000 2.102 36 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 36 F C 1.733 177.380 175.800 -0.255 0.000 1.105 36 F CA 1.628 59.541 58.000 -0.144 0.000 1.239 36 F CB -0.409 38.543 39.000 -0.080 0.000 0.991 36 F HN 0.198 nan 8.300 nan 0.000 0.474 37 F N 0.273 120.247 119.950 0.040 0.000 2.604 37 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 37 F C 1.992 177.742 175.800 -0.084 0.000 1.131 37 F CA 1.315 59.298 58.000 -0.027 0.000 1.457 37 F CB -0.720 38.404 39.000 0.206 0.000 1.095 37 F HN 0.065 nan 8.300 nan 0.000 0.574 38 D N -0.278 120.084 120.400 -0.063 0.000 2.349 38 D HA -0.004 4.634 4.640 -0.002 0.000 0.215 38 D C 0.753 176.991 176.300 -0.103 0.000 1.016 38 D CA 0.075 54.031 54.000 -0.074 0.000 0.870 38 D CB 0.170 40.815 40.800 -0.259 0.000 0.917 38 D HN 0.025 nan 8.370 nan 0.000 0.524 39 R N 0.304 120.687 120.500 -0.194 0.000 2.679 39 R HA 0.058 4.397 4.340 -0.002 0.000 0.268 39 R C 1.068 177.290 176.300 -0.129 0.000 1.044 39 R CA 0.658 56.648 56.100 -0.182 0.000 1.105 39 R CB 0.424 30.549 30.300 -0.292 0.000 0.989 39 R HN 0.299 nan 8.270 nan 0.000 0.447 40 D N 0.406 120.755 120.400 -0.085 0.000 2.264 40 D HA -0.175 4.463 4.640 -0.002 0.000 0.208 40 D C 0.548 176.812 176.300 -0.061 0.000 0.966 40 D CA 1.092 55.059 54.000 -0.055 0.000 0.864 40 D CB 0.099 40.877 40.800 -0.035 0.000 0.933 40 D HN 0.610 nan 8.370 nan 0.000 0.499 41 D N -0.232 120.110 120.400 -0.096 0.000 2.342 41 D HA 0.006 4.644 4.640 -0.002 0.000 0.221 41 D C 1.253 177.472 176.300 -0.135 0.000 1.101 41 D CA -0.162 53.784 54.000 -0.091 0.000 0.837 41 D CB 0.458 41.212 40.800 -0.077 0.000 0.938 41 D HN 0.346 nan 8.370 nan 0.000 0.508 42 V N 0.108 119.909 119.914 -0.188 0.000 3.264 42 V HA 0.450 4.569 4.120 -0.002 0.000 0.217 42 V C 0.935 177.009 176.094 -0.033 0.000 1.236 42 V CA 0.298 62.467 62.300 -0.219 0.000 1.287 42 V CB -0.651 30.791 31.823 -0.635 0.000 1.241 42 V HN 0.312 nan 8.190 nan 0.000 0.518 43 A N 0.874 123.684 122.820 -0.017 0.000 2.648 43 A HA -0.180 4.139 4.320 -0.002 0.000 0.297 43 A C -0.179 177.491 177.584 0.143 0.000 1.467 43 A CA 0.778 52.854 52.037 0.066 0.000 0.731 43 A CB -2.060 16.966 19.000 0.044 0.000 1.085 43 A HN 0.495 nan 8.150 nan 0.000 0.437 44 L N 0.608 121.957 121.223 0.211 0.000 2.445 44 L HA 0.338 4.676 4.340 -0.002 0.000 0.252 44 L C 1.253 178.237 176.870 0.190 0.000 1.105 44 L CA -0.516 54.447 54.840 0.206 0.000 0.943 44 L CB 0.669 42.879 42.059 0.253 0.000 1.277 44 L HN 0.635 nan 8.230 nan 0.000 0.465 45 H N 1.357 120.468 119.070 0.069 0.000 2.387 45 H HA -0.103 4.451 4.556 -0.002 0.000 0.299 45 H C 1.793 177.152 175.328 0.052 0.000 1.090 45 H CA 2.010 58.103 56.048 0.076 0.000 1.332 45 H CB 0.479 30.271 29.762 0.050 0.000 1.386 45 H HN 0.455 nan 8.280 nan 0.000 0.516 46 N N -0.208 118.458 118.700 -0.057 0.000 2.188 46 N HA -0.120 4.619 4.740 -0.002 0.000 0.184 46 N C 2.119 177.519 175.510 -0.185 0.000 1.018 46 N CA 1.220 54.174 53.050 -0.159 0.000 0.858 46 N CB -0.377 38.010 38.487 -0.167 0.000 0.989 46 N HN 0.222 nan 8.380 nan 0.000 0.426 47 V N 1.814 121.615 119.914 -0.188 0.000 2.295 47 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 47 V C 2.504 178.505 176.094 -0.156 0.000 1.049 47 V CA 1.851 63.962 62.300 -0.316 0.000 1.024 47 V CB -1.052 30.488 31.823 -0.471 0.000 0.648 47 V HN 0.282 nan 8.190 nan 0.000 0.447 48 A N -0.433 122.433 122.820 0.076 0.000 1.908 48 A HA -0.284 4.034 4.320 -0.002 0.000 0.218 48 A C 2.186 179.947 177.584 0.295 0.000 1.181 48 A CA 2.106 54.348 52.037 0.341 0.000 0.627 48 A CB -0.549 18.634 19.000 0.306 0.000 0.818 48 A HN 0.631 nan 8.150 nan 0.000 0.445 49 E N -1.502 118.696 120.200 -0.003 0.000 2.077 49 E HA -0.190 4.158 4.350 -0.002 0.000 0.193 49 E C 1.745 178.326 176.600 -0.032 0.000 0.989 49 E CA 1.303 57.657 56.400 -0.078 0.000 0.800 49 E CB -0.283 29.286 29.700 -0.219 0.000 0.746 49 E HN 0.719 nan 8.360 nan 0.000 0.452 50 F N 0.629 120.456 119.950 -0.205 0.000 2.095 50 F HA -0.249 4.276 4.527 -0.002 0.000 0.298 50 F C 1.772 177.487 175.800 -0.141 0.000 1.104 50 F CA 1.458 59.317 58.000 -0.235 0.000 1.232 50 F CB -0.200 38.545 39.000 -0.423 0.000 0.987 50 F HN -0.072 nan 8.300 nan 0.000 0.475 51 F N 0.969 120.971 119.950 0.086 0.000 2.186 51 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 51 F C 2.500 178.283 175.800 -0.029 0.000 1.090 51 F CA 1.586 59.581 58.000 -0.009 0.000 1.307 51 F CB -1.212 37.934 39.000 0.243 0.000 1.019 51 F HN -0.033 nan 8.300 nan 0.000 0.489 52 K N 0.751 121.267 120.400 0.192 0.000 2.057 52 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 52 K C 1.886 178.495 176.600 0.015 0.000 1.049 52 K CA 1.850 58.162 56.287 0.042 0.000 0.931 52 K CB -0.172 32.192 32.500 -0.226 0.000 0.714 52 K HN 0.274 nan 8.250 nan 0.000 0.440 53 E N -0.445 119.654 120.200 -0.168 0.000 2.085 53 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 53 E C 2.138 178.504 176.600 -0.391 0.000 0.994 53 E CA 1.159 57.381 56.400 -0.297 0.000 0.801 53 E CB -0.127 29.341 29.700 -0.386 0.000 0.743 53 E HN 0.454 nan 8.360 nan 0.000 0.453 54 H N -0.304 118.461 119.070 -0.509 0.000 2.389 54 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 54 H C 2.446 177.572 175.328 -0.336 0.000 1.081 54 H CA 1.320 56.973 56.048 -0.659 0.000 1.345 54 H CB -0.009 28.930 29.762 -1.372 0.000 1.393 54 H HN 0.103 nan 8.280 nan 0.000 0.520 55 S N -0.052 115.623 115.700 -0.042 0.000 2.370 55 S HA -0.194 4.275 4.470 -0.002 0.000 0.226 55 S C 1.874 176.452 174.600 -0.036 0.000 1.033 55 S CA 1.372 59.619 58.200 0.079 0.000 1.011 55 S CB -0.154 63.111 63.200 0.108 0.000 0.852 55 S HN 0.500 nan 8.310 nan 0.000 0.457 56 H N 0.795 119.797 119.070 -0.113 0.000 2.357 56 H HA 0.065 4.620 4.556 -0.002 0.000 0.301 56 H C 2.214 177.449 175.328 -0.155 0.000 1.082 56 H CA 1.735 57.713 56.048 -0.117 0.000 1.342 56 H CB -0.291 29.386 29.762 -0.141 0.000 1.389 56 H HN 0.593 nan 8.280 nan 0.000 0.511 57 E N 0.603 120.723 120.200 -0.133 0.000 2.058 57 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 57 E C 1.676 178.016 176.600 -0.433 0.000 0.997 57 E CA 1.184 57.409 56.400 -0.291 0.000 0.801 57 E CB 0.197 29.671 29.700 -0.377 0.000 0.746 57 E HN 0.428 nan 8.360 nan 0.000 0.450 58 E N 0.499 120.558 120.200 -0.236 0.000 2.110 58 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 58 E C 2.199 178.815 176.600 0.026 0.000 0.988 58 E CA 0.821 57.170 56.400 -0.085 0.000 0.804 58 E CB -0.228 29.566 29.700 0.157 0.000 0.745 58 E HN 0.311 nan 8.360 nan 0.000 0.458 59 R N 0.654 121.155 120.500 0.001 0.000 2.081 59 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 59 R C 2.176 178.518 176.300 0.070 0.000 1.131 59 R CA 0.990 57.111 56.100 0.034 0.000 0.960 59 R CB -0.043 30.239 30.300 -0.031 0.000 0.856 59 R HN 0.109 nan 8.270 nan 0.000 0.436 60 E N 0.042 120.258 120.200 0.025 0.000 2.085 60 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 60 E C 1.873 178.589 176.600 0.193 0.000 0.994 60 E CA 1.367 57.809 56.400 0.070 0.000 0.801 60 E CB -0.386 29.326 29.700 0.020 0.000 0.743 60 E HN 0.624 nan 8.360 nan 0.000 0.453 61 H N 0.216 119.365 119.070 0.132 0.000 2.387 61 H HA -0.060 4.495 4.556 -0.002 0.000 0.299 61 H C 2.060 177.598 175.328 0.350 0.000 1.099 61 H CA 0.786 56.971 56.048 0.229 0.000 1.315 61 H CB 0.136 30.105 29.762 0.344 0.000 1.380 61 H HN 0.195 nan 8.280 nan 0.000 0.513 62 A N 1.303 124.387 122.820 0.441 0.000 1.877 62 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 62 A C 2.103 179.891 177.584 0.339 0.000 1.186 62 A CA 1.685 53.962 52.037 0.399 0.000 0.620 62 A CB -0.367 18.786 19.000 0.256 0.000 0.822 62 A HN 0.449 nan 8.150 nan 0.000 0.443 63 E N -0.127 120.218 120.200 0.242 0.000 2.118 63 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 63 E C 2.025 178.760 176.600 0.225 0.000 0.992 63 E CA 1.508 58.024 56.400 0.192 0.000 0.804 63 E CB -0.153 29.626 29.700 0.131 0.000 0.741 63 E HN 0.600 nan 8.360 nan 0.000 0.458 64 K N -0.119 120.429 120.400 0.247 0.000 2.148 64 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 64 K C 1.822 178.645 176.600 0.373 0.000 1.050 64 K CA 0.894 57.339 56.287 0.263 0.000 0.942 64 K CB -0.099 32.516 32.500 0.191 0.000 0.724 64 K HN 0.049 nan 8.250 nan 0.000 0.446 65 F N 1.207 121.421 119.950 0.441 0.000 2.186 65 F HA -0.090 4.436 4.527 -0.002 0.000 0.299 65 F C 2.249 178.213 175.800 0.273 0.000 1.090 65 F CA 1.143 59.371 58.000 0.380 0.000 1.307 65 F CB -0.324 38.827 39.000 0.252 0.000 1.019 65 F HN -0.036 nan 8.300 nan 0.000 0.489 66 M N -0.281 119.544 119.600 0.375 0.000 2.086 66 M HA -0.257 4.222 4.480 -0.002 0.000 0.261 66 M C 2.343 178.751 176.300 0.181 0.000 1.067 66 M CA 1.740 57.182 55.300 0.237 0.000 1.116 66 M CB -0.540 32.163 32.600 0.173 0.000 1.348 66 M HN 0.033 nan 8.290 nan 0.000 0.407 67 K N -0.232 120.272 120.400 0.174 0.000 2.057 67 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 67 K C 2.003 178.627 176.600 0.041 0.000 1.049 67 K CA 1.532 57.878 56.287 0.098 0.000 0.931 67 K CB -0.286 32.277 32.500 0.105 0.000 0.714 67 K HN 0.226 nan 8.250 nan 0.000 0.440 68 Y N 1.635 121.924 120.300 -0.018 0.000 2.097 68 Y HA -0.330 4.218 4.550 -0.002 0.000 0.282 68 Y C 2.568 178.396 175.900 -0.120 0.000 1.152 68 Y CA 2.348 60.330 58.100 -0.195 0.000 1.136 68 Y CB -0.424 37.788 38.460 -0.415 0.000 0.975 68 Y HN 0.226 nan 8.280 nan 0.000 0.498 69 Q N 0.700 120.587 119.800 0.145 0.000 2.045 69 Q HA -0.244 4.095 4.340 -0.002 0.000 0.206 69 Q C 1.938 177.895 176.000 -0.072 0.000 0.991 69 Q CA 2.398 58.264 55.803 0.106 0.000 0.851 69 Q CB -0.505 28.358 28.738 0.209 0.000 0.911 69 Q HN 0.449 nan 8.270 nan 0.000 0.418 70 N N -0.088 118.581 118.700 -0.052 0.000 2.166 70 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 70 N C 1.419 176.824 175.510 -0.174 0.000 1.019 70 N CA 1.257 54.260 53.050 -0.078 0.000 0.856 70 N CB -0.110 38.356 38.487 -0.034 0.000 0.993 70 N HN 0.314 nan 8.380 nan 0.000 0.426 71 K N 0.336 120.578 120.400 -0.264 0.000 2.097 71 K HA 0.018 4.336 4.320 -0.002 0.000 0.206 71 K C 1.601 177.936 176.600 -0.442 0.000 1.049 71 K CA 0.787 56.873 56.287 -0.335 0.000 0.933 71 K CB 0.140 32.404 32.500 -0.393 0.000 0.717 71 K HN 0.025 nan 8.250 nan 0.000 0.442 72 R N -0.618 119.511 120.500 -0.619 0.000 2.299 72 R HA 0.042 4.381 4.340 -0.002 0.000 0.197 72 R C 1.139 177.183 176.300 -0.427 0.000 0.971 72 R CA 0.853 56.509 56.100 -0.740 0.000 1.030 72 R CB 0.263 29.697 30.300 -1.443 0.000 0.932 72 R HN 0.482 nan 8.270 nan 0.000 0.477 73 G N -0.099 108.555 108.800 -0.244 0.000 2.157 73 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.239 73 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.239 73 G C 0.534 175.452 174.900 0.030 0.000 0.982 73 G CA 0.076 45.124 45.100 -0.085 0.000 0.650 73 G HN 0.606 nan 8.290 nan 0.000 0.527 74 G N -0.824 108.035 108.800 0.098 0.000 2.621 74 G HA2 0.571 4.529 3.960 -0.002 0.000 0.271 74 G HA3 0.571 4.529 3.960 -0.002 0.000 0.271 74 G C -0.104 174.862 174.900 0.109 0.000 1.236 74 G CA -0.587 44.648 45.100 0.224 0.000 0.958 74 G HN 0.334 nan 8.290 nan 0.000 0.512 75 R N -0.427 120.134 120.500 0.101 0.000 2.439 75 R HA 0.300 4.639 4.340 -0.002 0.000 0.310 75 R C -0.782 175.560 176.300 0.071 0.000 0.955 75 R CA -0.746 55.393 56.100 0.064 0.000 0.853 75 R CB 1.668 31.993 30.300 0.042 0.000 1.171 75 R HN 0.283 nan 8.270 nan 0.000 0.449 76 V N 3.869 123.825 119.914 0.069 0.000 2.493 76 V HA 0.050 4.169 4.120 -0.002 0.000 0.292 76 V C 0.349 176.473 176.094 0.050 0.000 1.016 76 V CA 0.131 62.474 62.300 0.071 0.000 1.097 76 V CB 0.905 32.773 31.823 0.075 0.000 0.947 76 V HN 0.348 nan 8.190 nan 0.000 0.479 77 V N 7.189 127.130 119.914 0.044 0.000 2.443 77 V HA 0.442 4.560 4.120 -0.002 0.000 0.293 77 V C -0.106 176.005 176.094 0.029 0.000 1.021 77 V CA -0.525 61.793 62.300 0.030 0.000 0.848 77 V CB 1.626 33.462 31.823 0.021 0.000 0.998 77 V HN 0.626 nan 8.190 nan 0.000 0.424 78 L N 4.568 125.808 121.223 0.027 0.000 2.357 78 L HA 0.625 4.964 4.340 -0.002 0.000 0.273 78 L C -0.049 176.833 176.870 0.020 0.000 1.080 78 L CA -0.468 54.388 54.840 0.026 0.000 0.803 78 L CB 1.346 43.421 42.059 0.028 0.000 1.174 78 L HN 0.538 nan 8.230 nan 0.000 0.443 79 Q N 0.496 120.308 119.800 0.020 0.000 2.495 79 Q HA 0.358 4.697 4.340 -0.002 0.000 0.283 79 Q C -1.296 174.719 176.000 0.025 0.000 1.097 79 Q CA -1.010 54.804 55.803 0.019 0.000 0.836 79 Q CB 1.553 30.299 28.738 0.014 0.000 1.426 79 Q HN 0.437 nan 8.270 nan 0.000 0.459 80 D N 0.899 121.315 120.400 0.027 0.000 2.449 80 D HA 0.092 4.731 4.640 -0.002 0.000 0.236 80 D C -0.062 176.272 176.300 0.058 0.000 1.149 80 D CA 0.552 54.574 54.000 0.037 0.000 0.878 80 D CB 0.482 41.309 40.800 0.045 0.000 1.198 80 D HN 0.272 nan 8.370 nan 0.000 0.446 81 I N 2.749 123.352 120.570 0.055 0.000 2.291 81 I HA 0.046 4.215 4.170 -0.002 0.000 0.290 81 I C 0.660 176.903 176.117 0.209 0.000 1.050 81 I CA -0.822 60.542 61.300 0.106 0.000 1.245 81 I CB 0.437 38.429 38.000 -0.013 0.000 1.405 81 I HN -0.135 nan 8.210 nan 0.000 0.478 82 K N 6.859 127.443 120.400 0.308 0.000 2.382 82 K HA 0.098 4.417 4.320 -0.002 0.000 0.275 82 K C 0.199 177.074 176.600 0.458 0.000 1.009 82 K CA -0.273 56.218 56.287 0.341 0.000 0.970 82 K CB 0.601 33.278 32.500 0.294 0.000 0.934 82 K HN 0.589 nan 8.250 nan 0.000 0.479 83 K N 2.324 122.918 120.400 0.324 0.000 2.336 83 K HA 0.161 4.480 4.320 -0.002 0.000 0.262 83 K C -2.298 174.343 176.600 0.068 0.000 0.992 83 K CA -1.239 55.142 56.287 0.156 0.000 0.927 83 K CB -0.321 32.219 32.500 0.067 0.000 0.956 83 K HN 0.154 nan 8.250 nan 0.000 0.495 84 P HA -0.030 nan 4.420 nan 0.000 0.271 84 P C 0.113 177.430 177.300 0.027 0.000 1.233 84 P CA -0.193 62.865 63.100 -0.070 0.000 0.789 84 P CB 0.447 32.133 31.700 -0.023 0.000 0.951 85 E N 0.493 120.750 120.200 0.096 0.000 2.358 85 E HA -0.039 4.309 4.350 -0.002 0.000 0.195 85 E C 0.366 176.853 176.600 -0.189 0.000 1.010 85 E CA 0.991 57.399 56.400 0.014 0.000 0.856 85 E CB 0.162 29.909 29.700 0.077 0.000 0.795 85 E HN 0.426 nan 8.360 nan 0.000 0.504 86 R N -0.071 120.172 120.500 -0.427 0.000 2.795 86 R HA 0.222 4.561 4.340 -0.002 0.000 0.275 86 R C 0.031 175.892 176.300 -0.732 0.000 0.981 86 R CA -0.588 55.054 56.100 -0.763 0.000 0.917 86 R CB 1.300 30.733 30.300 -1.444 0.000 1.202 86 R HN -0.157 nan 8.270 nan 0.000 0.469 87 D N 0.935 120.986 120.400 -0.582 0.000 2.327 87 D HA -0.027 4.611 4.640 -0.002 0.000 0.205 87 D C -0.154 175.851 176.300 -0.492 0.000 0.989 87 D CA 1.035 54.792 54.000 -0.405 0.000 0.873 87 D CB 0.598 41.262 40.800 -0.227 0.000 0.955 87 D HN 0.528 nan 8.370 nan 0.000 0.515 88 E N -1.375 118.348 120.200 -0.795 0.000 2.383 88 E HA 0.368 4.717 4.350 -0.002 0.000 0.275 88 E C -1.055 174.738 176.600 -1.345 0.000 0.918 88 E CA -0.927 54.934 56.400 -0.898 0.000 0.764 88 E CB 0.326 29.806 29.700 -0.366 0.000 1.252 88 E HN -0.087 nan 8.360 nan 0.000 0.449 89 W N 2.079 122.429 121.300 -1.584 0.000 2.846 89 W HA 0.480 5.139 4.660 -0.002 0.000 0.391 89 W C 1.202 177.352 176.519 -0.615 0.000 1.011 89 W CA 0.121 56.872 57.345 -0.990 0.000 1.832 89 W CB 1.301 30.277 29.460 -0.806 0.000 1.151 89 W HN 1.050 nan 8.180 nan 0.000 0.582 90 G N 2.102 110.663 108.800 -0.399 0.000 5.452 90 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.310 90 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.310 90 G C 0.145 175.197 174.900 0.253 0.000 1.392 90 G CA 1.068 46.175 45.100 0.012 0.000 0.942 90 G HN 0.485 nan 8.290 nan 0.000 0.776 91 N N -3.285 115.611 118.700 0.326 0.000 3.261 91 N HA 0.484 5.223 4.740 -0.002 0.000 0.248 91 N C 0.488 176.335 175.510 0.562 0.000 1.498 91 N CA 0.512 53.829 53.050 0.444 0.000 0.884 91 N CB -0.000 38.637 38.487 0.250 0.000 1.428 91 N HN 0.203 nan 8.380 nan 0.000 0.517 92 T N -0.060 114.759 114.554 0.442 0.000 2.746 92 T HA -0.123 4.225 4.350 -0.002 0.000 0.267 92 T C 1.523 176.258 174.700 0.058 0.000 1.039 92 T CA 1.560 63.761 62.100 0.169 0.000 1.142 92 T CB -0.327 68.463 68.868 -0.128 0.000 0.866 92 T HN 0.435 nan 8.240 nan 0.000 0.444 93 L N 1.482 122.721 121.223 0.026 0.000 1.994 93 L HA -0.010 4.328 4.340 -0.002 0.000 0.208 93 L C 2.485 179.402 176.870 0.077 0.000 1.071 93 L CA 1.987 56.825 54.840 -0.003 0.000 0.745 93 L CB -0.801 41.250 42.059 -0.013 0.000 0.892 93 L HN 0.274 nan 8.230 nan 0.000 0.431 94 E N -0.582 119.693 120.200 0.126 0.000 2.085 94 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 94 E C 2.015 178.724 176.600 0.182 0.000 0.994 94 E CA 1.320 57.802 56.400 0.137 0.000 0.801 94 E CB -0.192 29.584 29.700 0.128 0.000 0.743 94 E HN 0.626 nan 8.360 nan 0.000 0.453 95 A N 0.927 123.900 122.820 0.255 0.000 1.898 95 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 95 A C 2.194 179.867 177.584 0.149 0.000 1.181 95 A CA 1.526 53.684 52.037 0.202 0.000 0.620 95 A CB -0.377 18.854 19.000 0.386 0.000 0.819 95 A HN 0.281 nan 8.150 nan 0.000 0.442 96 M N -0.433 119.296 119.600 0.214 0.000 2.159 96 M HA -0.178 4.300 4.480 -0.002 0.000 0.263 96 M C 2.241 178.629 176.300 0.145 0.000 1.063 96 M CA 1.495 56.924 55.300 0.215 0.000 1.110 96 M CB -1.440 31.227 32.600 0.111 0.000 1.374 96 M HN 0.545 nan 8.290 nan 0.000 0.411 97 Q N -0.263 119.600 119.800 0.106 0.000 2.096 97 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 97 Q C 2.210 178.260 176.000 0.084 0.000 0.982 97 Q CA 1.888 57.743 55.803 0.086 0.000 0.850 97 Q CB -0.319 28.463 28.738 0.073 0.000 0.901 97 Q HN 0.585 nan 8.270 nan 0.000 0.422 98 A N 0.987 123.857 122.820 0.084 0.000 1.902 98 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 98 A C 2.288 179.862 177.584 -0.017 0.000 1.181 98 A CA 1.560 53.632 52.037 0.058 0.000 0.623 98 A CB -0.800 18.268 19.000 0.114 0.000 0.818 98 A HN 0.404 nan 8.150 nan 0.000 0.443 99 A N -0.442 122.370 122.820 -0.012 0.000 1.902 99 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 99 A C 2.130 179.783 177.584 0.116 0.000 1.181 99 A CA 1.718 53.784 52.037 0.048 0.000 0.623 99 A CB -0.660 18.546 19.000 0.343 0.000 0.818 99 A HN 0.680 nan 8.150 nan 0.000 0.443 100 L N -0.146 121.153 121.223 0.126 0.000 2.012 100 L HA -0.242 4.096 4.340 -0.002 0.000 0.210 100 L C 2.549 179.474 176.870 0.092 0.000 1.073 100 L CA 2.738 57.647 54.840 0.115 0.000 0.748 100 L CB -0.758 41.360 42.059 0.097 0.000 0.891 100 L HN 0.611 nan 8.230 nan 0.000 0.431 101 Q N -1.148 118.696 119.800 0.073 0.000 2.061 101 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 101 Q C 2.282 178.323 176.000 0.068 0.000 0.984 101 Q CA 2.207 58.049 55.803 0.065 0.000 0.846 101 Q CB -0.319 28.455 28.738 0.061 0.000 0.902 101 Q HN 0.523 nan 8.270 nan 0.000 0.421 102 L N 1.150 122.404 121.223 0.051 0.000 2.012 102 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 102 L C 2.049 178.982 176.870 0.106 0.000 1.073 102 L CA 1.897 56.768 54.840 0.051 0.000 0.748 102 L CB -0.446 41.566 42.059 -0.078 0.000 0.891 102 L HN 0.209 nan 8.230 nan 0.000 0.431 103 E N 0.042 120.326 120.200 0.139 0.000 2.110 103 E HA -0.231 4.117 4.350 -0.002 0.000 0.193 103 E C 2.159 178.846 176.600 0.146 0.000 0.988 103 E CA 1.298 57.816 56.400 0.197 0.000 0.804 103 E CB -0.186 29.661 29.700 0.244 0.000 0.745 103 E HN 0.604 nan 8.360 nan 0.000 0.458 104 K N 0.161 120.626 120.400 0.108 0.000 2.097 104 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 104 K C 2.263 178.905 176.600 0.069 0.000 1.050 104 K CA 1.333 57.668 56.287 0.080 0.000 0.938 104 K CB -0.135 32.403 32.500 0.063 0.000 0.718 104 K HN 0.022 nan 8.250 nan 0.000 0.442 105 T N 1.204 115.802 114.554 0.073 0.000 2.708 105 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 105 T C 2.057 176.797 174.700 0.067 0.000 1.037 105 T CA 1.236 63.372 62.100 0.060 0.000 1.146 105 T CB -0.213 68.692 68.868 0.062 0.000 0.865 105 T HN -0.062 nan 8.240 nan 0.000 0.435 106 V N 2.374 122.350 119.914 0.103 0.000 2.255 106 V HA -0.221 3.897 4.120 -0.002 0.000 0.247 106 V C 2.533 178.682 176.094 0.091 0.000 1.051 106 V CA 1.945 64.318 62.300 0.122 0.000 1.018 106 V CB -0.770 31.170 31.823 0.195 0.000 0.641 106 V HN 0.441 nan 8.190 nan 0.000 0.445 107 N N 0.004 118.758 118.700 0.091 0.000 2.069 107 N HA -0.238 4.501 4.740 -0.002 0.000 0.191 107 N C 1.868 177.400 175.510 0.036 0.000 1.031 107 N CA 1.926 55.013 53.050 0.061 0.000 0.852 107 N CB -0.316 38.205 38.487 0.057 0.000 1.018 107 N HN 0.484 nan 8.380 nan 0.000 0.423 108 Q N 0.048 119.868 119.800 0.034 0.000 2.124 108 Q HA 0.067 4.406 4.340 -0.002 0.000 0.202 108 Q C 1.817 177.824 176.000 0.012 0.000 0.977 108 Q CA 1.931 57.746 55.803 0.019 0.000 0.850 108 Q CB -0.676 28.072 28.738 0.017 0.000 0.901 108 Q HN 0.432 nan 8.270 nan 0.000 0.429 109 A N -0.263 122.563 122.820 0.010 0.000 1.930 109 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 109 A C 2.074 179.649 177.584 -0.014 0.000 1.175 109 A CA 1.188 53.219 52.037 -0.010 0.000 0.627 109 A CB -0.618 18.370 19.000 -0.020 0.000 0.815 109 A HN 0.437 nan 8.150 nan 0.000 0.443 110 L N -0.689 120.535 121.223 0.002 0.000 2.056 110 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 110 L C 2.518 179.412 176.870 0.039 0.000 1.078 110 L CA 1.003 55.847 54.840 0.007 0.000 0.749 110 L CB -0.491 41.578 42.059 0.018 0.000 0.901 110 L HN 0.359 nan 8.230 nan 0.000 0.433 111 L N -0.583 120.658 121.223 0.029 0.000 2.046 111 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 111 L C 2.195 179.100 176.870 0.059 0.000 1.077 111 L CA 0.997 55.858 54.840 0.035 0.000 0.747 111 L CB -0.606 41.455 42.059 0.003 0.000 0.896 111 L HN 0.274 nan 8.230 nan 0.000 0.432 112 D N -0.080 120.339 120.400 0.031 0.000 2.144 112 D HA -0.170 4.469 4.640 -0.002 0.000 0.199 112 D C 2.045 178.360 176.300 0.025 0.000 0.984 112 D CA 0.960 54.972 54.000 0.021 0.000 0.834 112 D CB -0.112 40.687 40.800 -0.001 0.000 0.955 112 D HN 0.110 nan 8.370 nan 0.000 0.465 113 L N 0.570 121.806 121.223 0.022 0.000 2.093 113 L HA -0.131 4.207 4.340 -0.002 0.000 0.208 113 L C 2.116 179.014 176.870 0.047 0.000 1.085 113 L CA 1.736 56.584 54.840 0.013 0.000 0.755 113 L CB -0.748 41.303 42.059 -0.014 0.000 0.904 113 L HN 0.151 nan 8.230 nan 0.000 0.435 114 H N -0.473 118.597 119.070 0.001 0.000 2.387 114 H HA -0.179 4.376 4.556 -0.002 0.000 0.299 114 H C 2.098 177.432 175.328 0.011 0.000 1.090 114 H CA 1.797 57.853 56.048 0.014 0.000 1.332 114 H CB 0.395 30.162 29.762 0.008 0.000 1.386 114 H HN 0.190 nan 8.280 nan 0.000 0.516 115 K N 0.914 121.404 120.400 0.150 0.000 2.057 115 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 115 K C 2.366 178.970 176.600 0.007 0.000 1.049 115 K CA 1.035 57.372 56.287 0.084 0.000 0.931 115 K CB -0.819 31.717 32.500 0.060 0.000 0.714 115 K HN 0.259 nan 8.250 nan 0.000 0.440 116 L N 0.388 121.604 121.223 -0.012 0.000 2.017 116 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 116 L C 2.084 178.918 176.870 -0.059 0.000 1.073 116 L CA 2.220 57.033 54.840 -0.046 0.000 0.745 116 L CB -1.093 40.937 42.059 -0.047 0.000 0.894 116 L HN 0.203 nan 8.230 nan 0.000 0.432 117 A N -1.486 121.298 122.820 -0.061 0.000 1.908 117 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 117 A C 2.265 179.800 177.584 -0.082 0.000 1.181 117 A CA 2.405 54.404 52.037 -0.064 0.000 0.627 117 A CB -1.279 17.663 19.000 -0.096 0.000 0.818 117 A HN 0.534 nan 8.150 nan 0.000 0.445 118 T N 0.277 114.762 114.554 -0.114 0.000 2.674 118 T HA -0.136 4.213 4.350 -0.002 0.000 0.265 118 T C 1.519 176.201 174.700 -0.030 0.000 1.039 118 T CA 1.600 63.663 62.100 -0.062 0.000 1.150 118 T CB -0.474 68.389 68.868 -0.010 0.000 0.864 118 T HN 0.478 nan 8.240 nan 0.000 0.427 119 D N 0.929 121.308 120.400 -0.036 0.000 2.178 119 D HA -0.053 4.585 4.640 -0.002 0.000 0.201 119 D C 1.936 178.202 176.300 -0.056 0.000 0.980 119 D CA 0.899 54.873 54.000 -0.042 0.000 0.842 119 D CB -0.082 40.685 40.800 -0.056 0.000 0.948 119 D HN 0.230 nan 8.370 nan 0.000 0.472 120 K N 0.323 120.683 120.400 -0.066 0.000 2.444 120 K HA 0.114 4.433 4.320 -0.002 0.000 0.193 120 K C 0.256 176.862 176.600 0.009 0.000 1.024 120 K CA -0.126 56.127 56.287 -0.056 0.000 1.077 120 K CB 0.567 33.014 32.500 -0.090 0.000 0.833 120 K HN -0.077 nan 8.250 nan 0.000 0.517 121 V N 2.024 121.943 119.914 0.008 0.000 6.078 121 V HA -0.194 3.925 4.120 -0.002 0.000 0.301 121 V C -0.339 175.787 176.094 0.053 0.000 0.571 121 V CA 0.999 63.315 62.300 0.026 0.000 0.625 121 V CB -1.652 30.188 31.823 0.029 0.000 0.271 121 V HN 0.343 nan 8.190 nan 0.000 0.788 122 D N 2.281 122.714 120.400 0.056 0.000 2.460 122 D HA 0.354 4.992 4.640 -0.002 0.000 0.268 122 D C -0.559 175.799 176.300 0.097 0.000 1.153 122 D CA -1.808 52.258 54.000 0.110 0.000 0.929 122 D CB 1.763 42.661 40.800 0.164 0.000 1.015 122 D HN 0.305 nan 8.370 nan 0.000 0.502 123 P HA -0.147 nan 4.420 nan 0.000 0.221 123 P C 1.402 178.777 177.300 0.126 0.000 1.150 123 P CA 0.677 63.827 63.100 0.084 0.000 0.800 123 P CB 0.322 32.070 31.700 0.080 0.000 0.787 124 H N 0.356 119.486 119.070 0.100 0.000 2.353 124 H HA -0.097 4.457 4.556 -0.002 0.000 0.300 124 H C 1.831 177.292 175.328 0.221 0.000 1.090 124 H CA 1.176 57.308 56.048 0.141 0.000 1.327 124 H CB -0.378 29.448 29.762 0.107 0.000 1.383 124 H HN -0.045 nan 8.280 nan 0.000 0.508 125 L N 0.708 122.112 121.223 0.303 0.000 2.056 125 L HA -0.108 4.230 4.340 -0.002 0.000 0.207 125 L C 2.746 179.672 176.870 0.094 0.000 1.078 125 L CA 1.309 56.289 54.840 0.234 0.000 0.749 125 L CB -1.220 41.013 42.059 0.290 0.000 0.901 125 L HN 0.314 nan 8.230 nan 0.000 0.433 126 C N 0.047 119.346 119.300 -0.003 0.000 2.393 126 C HA -0.216 4.243 4.460 -0.002 0.000 0.276 126 C C 2.561 177.609 174.990 0.097 0.000 1.215 126 C CA 1.255 60.207 59.018 -0.110 0.000 1.743 126 C CB -1.146 26.478 27.740 -0.193 0.000 2.044 126 C HN 0.757 nan 8.230 nan 0.000 0.464 127 D N -0.466 119.975 120.400 0.068 0.000 2.104 127 D HA -0.219 4.419 4.640 -0.002 0.000 0.194 127 D C 1.911 178.254 176.300 0.071 0.000 0.994 127 D CA 1.415 55.448 54.000 0.055 0.000 0.830 127 D CB -0.320 40.481 40.800 0.001 0.000 0.959 127 D HN 0.435 nan 8.370 nan 0.000 0.452 128 F N 0.848 120.721 119.950 -0.128 0.000 2.095 128 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 128 F C 1.871 177.666 175.800 -0.009 0.000 1.104 128 F CA 1.353 59.282 58.000 -0.119 0.000 1.232 128 F CB -0.491 38.361 39.000 -0.246 0.000 0.987 128 F HN 0.036 nan 8.300 nan 0.000 0.475 129 L N 0.001 121.229 121.223 0.008 0.000 2.012 129 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 129 L C 2.420 179.298 176.870 0.013 0.000 1.073 129 L CA 1.960 56.804 54.840 0.006 0.000 0.748 129 L CB -0.885 41.258 42.059 0.140 0.000 0.891 129 L HN 0.152 nan 8.230 nan 0.000 0.431 130 E N -0.477 119.757 120.200 0.056 0.000 2.106 130 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 130 E C 2.247 178.812 176.600 -0.057 0.000 0.984 130 E CA 1.390 57.793 56.400 0.005 0.000 0.806 130 E CB 0.040 29.767 29.700 0.044 0.000 0.750 130 E HN 0.350 nan 8.360 nan 0.000 0.458 131 S N 0.151 115.806 115.700 -0.076 0.000 2.458 131 S HA 0.006 4.475 4.470 -0.002 0.000 0.223 131 S C 1.342 175.819 174.600 -0.205 0.000 1.019 131 S CA 0.527 58.663 58.200 -0.106 0.000 0.937 131 S CB 0.230 63.395 63.200 -0.058 0.000 0.788 131 S HN 0.161 nan 8.310 nan 0.000 0.511 132 E N -0.819 119.173 120.200 -0.347 0.000 2.485 132 E HA 0.230 4.578 4.350 -0.002 0.000 0.213 132 E C 0.419 176.490 176.600 -0.882 0.000 0.923 132 E CA 0.435 56.455 56.400 -0.633 0.000 1.054 132 E CB 0.223 29.356 29.700 -0.946 0.000 1.077 132 E HN 0.550 nan 8.360 nan 0.000 0.509 133 Y N -0.374 119.669 120.300 -0.428 0.000 2.736 133 Y HA 0.229 4.778 4.550 -0.002 0.000 0.272 133 Y C 2.115 177.867 175.900 -0.247 0.000 1.118 133 Y CA -0.018 57.849 58.100 -0.388 0.000 1.248 133 Y CB 0.160 38.397 38.460 -0.372 0.000 1.437 133 Y HN -0.167 nan 8.280 nan 0.000 0.481 134 L N 0.313 121.513 121.223 -0.038 0.000 2.093 134 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 134 L C 2.299 179.121 176.870 -0.080 0.000 1.085 134 L CA 1.883 56.694 54.840 -0.048 0.000 0.755 134 L CB -0.228 41.794 42.059 -0.061 0.000 0.904 134 L HN 0.216 nan 8.230 nan 0.000 0.435 135 E N 0.722 120.860 120.200 -0.104 0.000 2.107 135 E HA -0.253 4.095 4.350 -0.002 0.000 0.191 135 E C 1.945 178.464 176.600 -0.134 0.000 0.982 135 E CA 1.194 57.532 56.400 -0.102 0.000 0.809 135 E CB 0.054 29.697 29.700 -0.094 0.000 0.756 135 E HN 0.273 nan 8.360 nan 0.000 0.459 136 E N -0.126 119.957 120.200 -0.194 0.000 2.110 136 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 136 E C 1.894 178.248 176.600 -0.411 0.000 0.988 136 E CA 1.180 57.399 56.400 -0.303 0.000 0.804 136 E CB -0.129 29.377 29.700 -0.324 0.000 0.745 136 E HN 0.199 nan 8.360 nan 0.000 0.458 137 Q N -0.188 119.478 119.800 -0.223 0.000 2.084 137 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 137 Q C 2.354 178.333 176.000 -0.035 0.000 0.978 137 Q CA 1.201 56.945 55.803 -0.098 0.000 0.844 137 Q CB -0.618 28.126 28.738 0.009 0.000 0.898 137 Q HN 0.264 nan 8.270 nan 0.000 0.426 138 V N 1.405 121.291 119.914 -0.046 0.000 2.332 138 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 138 V C 2.275 178.369 176.094 0.001 0.000 1.055 138 V CA 1.861 64.151 62.300 -0.016 0.000 1.038 138 V CB -0.417 31.389 31.823 -0.028 0.000 0.651 138 V HN 0.362 nan 8.190 nan 0.000 0.450 139 K N -0.963 119.422 120.400 -0.026 0.000 2.057 139 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 139 K C 2.071 178.751 176.600 0.133 0.000 1.049 139 K CA 1.841 58.142 56.287 0.023 0.000 0.931 139 K CB -0.344 32.159 32.500 0.005 0.000 0.714 139 K HN 0.655 nan 8.250 nan 0.000 0.440 140 H N 0.321 119.434 119.070 0.071 0.000 2.321 140 H HA -0.086 4.468 4.556 -0.002 0.000 0.300 140 H C 2.255 177.620 175.328 0.062 0.000 1.087 140 H CA 1.132 57.241 56.048 0.102 0.000 1.319 140 H CB -0.031 29.828 29.762 0.162 0.000 1.379 140 H HN 0.087 nan 8.280 nan 0.000 0.501 141 I N 0.742 121.429 120.570 0.194 0.000 2.179 141 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 141 I C 2.561 178.713 176.117 0.058 0.000 1.088 141 I CA 1.162 62.532 61.300 0.117 0.000 1.357 141 I CB -0.095 37.959 38.000 0.090 0.000 1.051 141 I HN 0.109 nan 8.210 nan 0.000 0.409 142 K N 1.391 121.812 120.400 0.035 0.000 2.032 142 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 142 K C 2.194 178.755 176.600 -0.065 0.000 1.048 142 K CA 1.628 57.911 56.287 -0.007 0.000 0.927 142 K CB -0.314 32.180 32.500 -0.010 0.000 0.712 142 K HN 0.077 nan 8.250 nan 0.000 0.441 143 R N -0.031 120.415 120.500 -0.090 0.000 2.073 143 R HA -0.028 4.311 4.340 -0.002 0.000 0.234 143 R C 2.275 178.306 176.300 -0.449 0.000 1.134 143 R CA 1.918 57.838 56.100 -0.300 0.000 0.952 143 R CB -0.332 29.831 30.300 -0.229 0.000 0.850 143 R HN 0.268 nan 8.270 nan 0.000 0.433 144 I N -0.069 120.407 120.570 -0.157 0.000 2.315 144 I HA -0.124 4.044 4.170 -0.002 0.000 0.248 144 I C 2.443 178.582 176.117 0.037 0.000 1.117 144 I CA 1.270 62.567 61.300 -0.004 0.000 1.404 144 I CB -0.528 37.557 38.000 0.141 0.000 1.071 144 I HN 0.411 nan 8.210 nan 0.000 0.419 145 G N 0.618 109.427 108.800 0.015 0.000 2.440 145 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 145 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 145 G C 1.243 176.158 174.900 0.027 0.000 1.154 145 G CA 1.008 46.125 45.100 0.029 0.000 0.767 145 G HN 0.276 nan 8.290 nan 0.000 0.552 146 D N 0.378 120.763 120.400 -0.025 0.000 2.117 146 D HA -0.082 4.557 4.640 -0.002 0.000 0.197 146 D C 2.202 178.585 176.300 0.138 0.000 0.987 146 D CA 0.541 54.542 54.000 0.002 0.000 0.829 146 D CB -0.368 40.382 40.800 -0.084 0.000 0.961 146 D HN 0.241 nan 8.370 nan 0.000 0.460 147 F N 0.937 120.916 119.950 0.047 0.000 2.095 147 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 147 F C 2.449 178.224 175.800 -0.042 0.000 1.104 147 F CA 0.184 58.232 58.000 0.079 0.000 1.232 147 F CB -1.066 37.957 39.000 0.038 0.000 0.987 147 F HN -0.024 nan 8.300 nan 0.000 0.475 148 I N -0.547 120.110 120.570 0.146 0.000 2.163 148 I HA -0.356 3.813 4.170 -0.002 0.000 0.243 148 I C 2.291 178.426 176.117 0.030 0.000 1.085 148 I CA 1.856 63.179 61.300 0.039 0.000 1.347 148 I CB -0.982 37.047 38.000 0.049 0.000 1.044 148 I HN 0.098 nan 8.210 nan 0.000 0.408 149 T N 0.653 115.242 114.554 0.058 0.000 2.699 149 T HA -0.185 4.163 4.350 -0.002 0.000 0.268 149 T C 1.739 176.472 174.700 0.055 0.000 1.036 149 T CA 1.563 63.693 62.100 0.049 0.000 1.147 149 T CB -0.368 68.530 68.868 0.050 0.000 0.862 149 T HN 0.351 nan 8.240 nan 0.000 0.446 150 N N 0.891 119.650 118.700 0.098 0.000 2.188 150 N HA 0.037 4.776 4.740 -0.002 0.000 0.184 150 N C 1.930 177.471 175.510 0.052 0.000 1.018 150 N CA 0.843 53.965 53.050 0.120 0.000 0.858 150 N CB -0.268 38.366 38.487 0.245 0.000 0.989 150 N HN 0.346 nan 8.380 nan 0.000 0.426 151 L N 1.451 122.636 121.223 -0.065 0.000 2.083 151 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 151 L C 2.316 179.150 176.870 -0.061 0.000 1.083 151 L CA 1.196 55.936 54.840 -0.166 0.000 0.752 151 L CB -0.214 41.642 42.059 -0.339 0.000 0.899 151 L HN 0.072 nan 8.230 nan 0.000 0.433 152 K N -0.193 120.190 120.400 -0.028 0.000 2.026 152 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 152 K C 2.235 178.839 176.600 0.008 0.000 1.048 152 K CA 1.317 57.602 56.287 -0.004 0.000 0.929 152 K CB -0.242 32.261 32.500 0.005 0.000 0.713 152 K HN 0.187 nan 8.250 nan 0.000 0.439 153 R N 1.414 121.924 120.500 0.017 0.000 2.105 153 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 153 R C 1.835 178.150 176.300 0.024 0.000 1.135 153 R CA 1.248 57.362 56.100 0.023 0.000 0.967 153 R CB -0.231 30.089 30.300 0.033 0.000 0.861 153 R HN 0.155 nan 8.270 nan 0.000 0.442 154 L N -0.024 121.215 121.223 0.027 0.000 2.610 154 L HA 0.131 4.470 4.340 -0.002 0.000 0.232 154 L C 1.086 177.973 176.870 0.027 0.000 1.149 154 L CA 0.702 55.563 54.840 0.035 0.000 0.872 154 L CB 0.241 42.333 42.059 0.055 0.000 0.992 154 L HN 0.687 nan 8.230 nan 0.000 0.447 155 G N -0.581 108.229 108.800 0.018 0.000 2.132 155 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.234 155 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.234 155 G C 0.260 175.170 174.900 0.017 0.000 0.989 155 G CA -0.518 44.593 45.100 0.018 0.000 0.676 155 G HN 0.072 nan 8.290 nan 0.000 0.522 156 L N 0.795 122.022 121.223 0.007 0.000 2.467 156 L HA 0.190 4.529 4.340 -0.002 0.000 0.270 156 L C 0.019 176.897 176.870 0.013 0.000 1.205 156 L CA -0.206 54.639 54.840 0.008 0.000 0.828 156 L CB 0.510 42.557 42.059 -0.020 0.000 1.101 156 L HN 0.040 nan 8.230 nan 0.000 0.479 157 P HA -0.003 nan 4.420 nan 0.000 0.235 157 P C 0.693 178.018 177.300 0.041 0.000 1.177 157 P CA 0.562 63.685 63.100 0.038 0.000 0.785 157 P CB 0.539 32.265 31.700 0.044 0.000 0.885 158 E N -0.074 120.145 120.200 0.032 0.000 2.152 158 E HA -0.057 4.292 4.350 -0.002 0.000 0.192 158 E C 1.104 177.724 176.600 0.035 0.000 0.983 158 E CA 0.535 56.953 56.400 0.031 0.000 0.818 158 E CB -0.551 29.163 29.700 0.023 0.000 0.758 158 E HN 0.123 nan 8.360 nan 0.000 0.467 159 N N 0.707 119.429 118.700 0.036 0.000 2.482 159 N HA 0.051 4.789 4.740 -0.002 0.000 0.242 159 N C 0.736 176.281 175.510 0.057 0.000 1.100 159 N CA 0.122 53.196 53.050 0.040 0.000 0.946 159 N CB 1.082 39.591 38.487 0.037 0.000 1.227 159 N HN 0.149 nan 8.380 nan 0.000 0.508 160 G N 3.427 112.262 108.800 0.058 0.000 2.422 160 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 160 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 160 G C 1.343 176.305 174.900 0.104 0.000 1.146 160 G CA 0.388 45.535 45.100 0.078 0.000 0.769 160 G HN 0.605 nan 8.290 nan 0.000 0.547 161 M N 0.994 120.640 119.600 0.078 0.000 2.117 161 M HA 0.020 4.499 4.480 -0.002 0.000 0.262 161 M C 2.568 178.963 176.300 0.158 0.000 1.065 161 M CA 1.946 57.306 55.300 0.100 0.000 1.114 161 M CB -0.319 32.313 32.600 0.052 0.000 1.361 161 M HN 0.214 nan 8.290 nan 0.000 0.408 162 G N -0.244 108.624 108.800 0.114 0.000 2.418 162 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.217 162 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.217 162 G C 1.287 176.276 174.900 0.148 0.000 1.158 162 G CA 1.094 46.262 45.100 0.113 0.000 0.771 162 G HN 0.648 nan 8.290 nan 0.000 0.545 163 E N -0.748 119.535 120.200 0.139 0.000 2.077 163 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 163 E C 2.034 178.761 176.600 0.212 0.000 0.989 163 E CA 0.896 57.385 56.400 0.147 0.000 0.800 163 E CB -0.311 29.467 29.700 0.129 0.000 0.746 163 E HN 0.540 nan 8.360 nan 0.000 0.452 164 Y N 0.976 121.338 120.300 0.103 0.000 2.128 164 Y HA -0.224 4.325 4.550 -0.002 0.000 0.284 164 Y C 1.923 177.896 175.900 0.121 0.000 1.154 164 Y CA 1.758 59.916 58.100 0.097 0.000 1.149 164 Y CB -0.192 38.313 38.460 0.075 0.000 0.976 164 Y HN 0.036 nan 8.280 nan 0.000 0.505 165 L N -1.219 120.154 121.223 0.251 0.000 2.046 165 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 165 L C 2.348 179.324 176.870 0.176 0.000 1.077 165 L CA 1.586 56.562 54.840 0.226 0.000 0.747 165 L CB -0.743 41.418 42.059 0.169 0.000 0.896 165 L HN 0.314 nan 8.230 nan 0.000 0.432 166 F N 1.328 121.270 119.950 -0.013 0.000 2.102 166 F HA -0.301 4.225 4.527 -0.001 0.000 0.298 166 F C 2.251 177.940 175.800 -0.184 0.000 1.105 166 F CA 2.146 60.086 58.000 -0.100 0.000 1.239 166 F CB -0.254 38.660 39.000 -0.143 0.000 0.991 166 F HN 0.167 nan 8.300 nan 0.000 0.474 167 D N -0.205 120.157 120.400 -0.063 0.000 2.149 167 D HA -0.199 4.439 4.640 -0.002 0.000 0.198 167 D C 1.822 177.914 176.300 -0.347 0.000 0.990 167 D CA 1.305 55.173 54.000 -0.219 0.000 0.839 167 D CB 0.010 40.738 40.800 -0.121 0.000 0.948 167 D HN 0.074 nan 8.370 nan 0.000 0.460 168 K N -0.937 119.237 120.400 -0.377 0.000 2.400 168 K HA 0.032 4.350 4.320 -0.002 0.000 0.194 168 K C 0.728 176.973 176.600 -0.593 0.000 1.033 168 K CA 0.665 56.653 56.287 -0.498 0.000 1.021 168 K CB 0.170 32.285 32.500 -0.641 0.000 0.808 168 K HN 0.465 nan 8.250 nan 0.000 0.505 169 H N -2.219 116.672 119.070 -0.298 0.000 3.622 169 H HA 0.253 4.808 4.556 -0.002 0.000 0.259 169 H C 1.195 176.328 175.328 -0.325 0.000 1.145 169 H CA 0.105 56.007 56.048 -0.243 0.000 1.178 169 H CB 0.967 30.634 29.762 -0.158 0.000 1.542 169 H HN -0.092 nan 8.280 nan 0.000 0.586 170 S N 0.187 115.595 115.700 -0.486 0.000 2.505 170 S HA 0.082 4.551 4.470 -0.002 0.000 0.216 170 S C 0.576 174.797 174.600 -0.632 0.000 1.018 170 S CA 0.146 57.953 58.200 -0.656 0.000 0.911 170 S CB 0.807 63.207 63.200 -1.333 0.000 0.818 170 S HN 0.145 nan 8.310 nan 0.000 0.497 171 V N 1.520 121.063 119.914 -0.618 0.000 2.219 171 V HA 0.576 4.695 4.120 -0.002 0.000 0.267 171 V C 0.424 176.392 176.094 -0.210 0.000 1.266 171 V CA -0.861 61.123 62.300 -0.526 0.000 1.270 171 V CB -0.806 30.634 31.823 -0.639 0.000 1.356 171 V HN 0.269 nan 8.190 nan 0.000 0.490 172 K N 0.000 120.340 120.400 -0.100 0.000 2.780 172 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 172 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 172 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543