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 3af7_1_X DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTLDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE XHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 S N 1.854 117.548 115.700 -0.010 0.000 2.549 2 S HA 0.572 5.041 4.470 -0.002 0.000 0.280 2 S C 0.235 174.824 174.600 -0.018 0.000 1.109 2 S CA -0.437 57.753 58.200 -0.017 0.000 0.905 2 S CB 1.651 64.839 63.200 -0.019 0.000 1.081 2 S HN 0.668 nan 8.310 nan 0.000 0.477 3 Q N 3.508 123.294 119.800 -0.023 0.000 2.194 3 Q HA 0.258 4.597 4.340 -0.002 0.000 0.214 3 Q C 0.969 176.951 176.000 -0.030 0.000 0.838 3 Q CA 0.089 55.879 55.803 -0.023 0.000 0.972 3 Q CB -0.189 28.537 28.738 -0.020 0.000 1.131 3 Q HN 0.860 nan 8.270 nan 0.000 0.498 4 I N -3.425 117.120 120.570 -0.041 0.000 4.323 4 I HA 0.361 4.530 4.170 -0.002 0.000 0.328 4 I C 0.736 176.813 176.117 -0.067 0.000 1.310 4 I CA -0.727 60.538 61.300 -0.058 0.000 1.186 4 I CB 0.408 38.361 38.000 -0.077 0.000 1.130 4 I HN -0.118 nan 8.210 nan 0.000 0.411 5 R N 3.076 123.546 120.500 -0.050 0.000 2.522 5 R HA 0.159 4.497 4.340 -0.002 0.000 0.284 5 R C -0.484 175.806 176.300 -0.017 0.000 1.032 5 R CA 0.520 56.599 56.100 -0.036 0.000 1.049 5 R CB 0.373 30.680 30.300 0.012 0.000 0.956 5 R HN 0.516 nan 8.270 nan 0.000 0.422 6 Q N 3.694 123.485 119.800 -0.014 0.000 2.280 6 Q HA 0.047 4.386 4.340 -0.002 0.000 0.259 6 Q C -0.991 175.025 176.000 0.026 0.000 0.964 6 Q CA -0.369 55.432 55.803 -0.003 0.000 0.844 6 Q CB 1.089 29.809 28.738 -0.030 0.000 1.334 6 Q HN 0.939 nan 8.270 nan 0.000 0.423 7 N N 2.994 121.718 118.700 0.040 0.000 2.747 7 N HA -0.261 4.478 4.740 -0.002 0.000 0.249 7 N C -1.768 173.812 175.510 0.116 0.000 1.107 7 N CA 0.500 53.581 53.050 0.051 0.000 0.707 7 N CB -0.337 38.172 38.487 0.035 0.000 1.054 7 N HN 0.559 nan 8.380 nan 0.000 0.555 8 Y N 1.620 121.890 120.300 -0.049 0.000 2.447 8 Y HA 0.345 4.894 4.550 -0.002 0.000 0.325 8 Y C 0.154 176.024 175.900 -0.050 0.000 0.976 8 Y CA -0.553 57.513 58.100 -0.056 0.000 1.280 8 Y CB 0.510 38.927 38.460 -0.072 0.000 1.104 8 Y HN 0.190 nan 8.280 nan 0.000 0.486 9 S N 1.442 116.971 115.700 -0.285 0.000 2.585 9 S HA 0.055 4.524 4.470 -0.002 0.000 0.273 9 S C 1.354 175.754 174.600 -0.333 0.000 1.339 9 S CA 0.068 58.125 58.200 -0.239 0.000 1.028 9 S CB 1.154 64.246 63.200 -0.180 0.000 0.906 9 S HN 0.789 nan 8.310 nan 0.000 0.528 10 T N -0.429 114.009 114.554 -0.193 0.000 2.833 10 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 10 T C 1.219 175.810 174.700 -0.181 0.000 1.054 10 T CA 1.450 63.449 62.100 -0.169 0.000 1.135 10 T CB -0.686 68.125 68.868 -0.096 0.000 0.869 10 T HN 0.696 nan 8.240 nan 0.000 0.466 11 E N 1.013 121.113 120.200 -0.166 0.000 2.051 11 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 11 E C 2.400 178.892 176.600 -0.180 0.000 0.991 11 E CA 1.016 57.332 56.400 -0.140 0.000 0.799 11 E CB -0.667 28.970 29.700 -0.106 0.000 0.748 11 E HN 0.360 nan 8.360 nan 0.000 0.449 12 V N 1.042 120.793 119.914 -0.272 0.000 2.358 12 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 12 V C 2.370 178.254 176.094 -0.349 0.000 1.047 12 V CA 2.014 64.128 62.300 -0.311 0.000 1.035 12 V CB -0.459 31.130 31.823 -0.390 0.000 0.658 12 V HN 0.325 nan 8.190 nan 0.000 0.452 13 E N 0.443 120.328 120.200 -0.525 0.000 2.070 13 E HA -0.291 4.058 4.350 -0.002 0.000 0.197 13 E C 2.184 178.704 176.600 -0.133 0.000 1.004 13 E CA 1.773 58.000 56.400 -0.289 0.000 0.805 13 E CB -0.234 29.332 29.700 -0.224 0.000 0.744 13 E HN 0.565 nan 8.360 nan 0.000 0.451 14 A N 0.961 123.702 122.820 -0.133 0.000 1.930 14 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 14 A C 2.375 179.918 177.584 -0.069 0.000 1.175 14 A CA 1.654 53.640 52.037 -0.086 0.000 0.627 14 A CB -0.659 18.297 19.000 -0.074 0.000 0.815 14 A HN 0.428 nan 8.150 nan 0.000 0.443 15 A N -0.528 122.246 122.820 -0.076 0.000 1.930 15 A HA 0.027 4.346 4.320 -0.002 0.000 0.217 15 A C 2.200 179.763 177.584 -0.035 0.000 1.175 15 A CA 1.687 53.696 52.037 -0.047 0.000 0.627 15 A CB -0.825 18.144 19.000 -0.051 0.000 0.815 15 A HN 0.355 nan 8.150 nan 0.000 0.443 16 V N 0.712 120.596 119.914 -0.050 0.000 2.343 16 V HA -0.309 3.809 4.120 -0.002 0.000 0.247 16 V C 2.174 178.244 176.094 -0.042 0.000 1.051 16 V CA 2.314 64.591 62.300 -0.038 0.000 1.036 16 V CB -1.159 30.655 31.823 -0.015 0.000 0.654 16 V HN 0.658 nan 8.190 nan 0.000 0.451 17 N N -0.246 118.417 118.700 -0.062 0.000 2.104 17 N HA -0.228 4.510 4.740 -0.002 0.000 0.190 17 N C 2.075 177.562 175.510 -0.038 0.000 1.024 17 N CA 1.325 54.319 53.050 -0.093 0.000 0.853 17 N CB -0.222 38.193 38.487 -0.121 0.000 1.008 17 N HN 0.373 nan 8.380 nan 0.000 0.424 18 R N 0.793 121.285 120.500 -0.012 0.000 2.081 18 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 18 R C 2.084 178.425 176.300 0.068 0.000 1.131 18 R CA 1.012 57.126 56.100 0.024 0.000 0.960 18 R CB -0.270 30.041 30.300 0.018 0.000 0.856 18 R HN 0.169 nan 8.270 nan 0.000 0.436 19 L N 0.542 121.806 121.223 0.069 0.000 2.093 19 L HA -0.114 4.224 4.340 -0.002 0.000 0.208 19 L C 2.114 179.111 176.870 0.212 0.000 1.085 19 L CA 1.350 56.276 54.840 0.144 0.000 0.755 19 L CB -0.283 41.823 42.059 0.080 0.000 0.904 19 L HN 0.003 nan 8.230 nan 0.000 0.435 20 V N -0.075 119.909 119.914 0.116 0.000 2.332 20 V HA -0.337 3.781 4.120 -0.002 0.000 0.248 20 V C 2.367 178.591 176.094 0.218 0.000 1.055 20 V CA 2.054 64.446 62.300 0.153 0.000 1.038 20 V CB -0.910 30.954 31.823 0.070 0.000 0.651 20 V HN 0.610 nan 8.190 nan 0.000 0.450 21 N N -0.048 118.750 118.700 0.163 0.000 2.120 21 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 21 N C 1.707 177.320 175.510 0.172 0.000 1.024 21 N CA 1.415 54.565 53.050 0.166 0.000 0.852 21 N CB -0.217 38.341 38.487 0.118 0.000 1.003 21 N HN 0.435 nan 8.380 nan 0.000 0.424 22 L N -0.944 120.384 121.223 0.175 0.000 2.046 22 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 22 L C 1.757 178.703 176.870 0.127 0.000 1.077 22 L CA 1.065 55.986 54.840 0.135 0.000 0.747 22 L CB -0.596 41.537 42.059 0.123 0.000 0.896 22 L HN 0.290 nan 8.230 nan 0.000 0.432 23 Y N 0.030 120.404 120.300 0.124 0.000 2.200 23 Y HA -0.192 4.357 4.550 -0.002 0.000 0.290 23 Y C 2.424 178.412 175.900 0.147 0.000 1.137 23 Y CA 1.244 59.434 58.100 0.151 0.000 1.163 23 Y CB -0.282 38.291 38.460 0.188 0.000 0.988 23 Y HN 0.039 nan 8.280 nan 0.000 0.518 24 L N -0.785 120.609 121.223 0.284 0.000 2.093 24 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 24 L C 2.643 179.617 176.870 0.173 0.000 1.085 24 L CA 1.192 56.154 54.840 0.204 0.000 0.755 24 L CB -0.454 41.710 42.059 0.175 0.000 0.904 24 L HN 0.109 nan 8.230 nan 0.000 0.435 25 R N 0.247 120.842 120.500 0.158 0.000 2.092 25 R HA -0.147 4.192 4.340 -0.002 0.000 0.231 25 R C 2.328 178.683 176.300 0.091 0.000 1.119 25 R CA 1.368 57.562 56.100 0.157 0.000 0.970 25 R CB -0.181 30.187 30.300 0.114 0.000 0.864 25 R HN 0.351 nan 8.270 nan 0.000 0.440 26 A N -0.134 122.695 122.820 0.015 0.000 1.902 26 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 26 A C 2.153 179.724 177.584 -0.022 0.000 1.181 26 A CA 1.911 53.879 52.037 -0.116 0.000 0.623 26 A CB -0.717 18.203 19.000 -0.133 0.000 0.818 26 A HN 0.418 nan 8.150 nan 0.000 0.443 27 S N -1.963 113.829 115.700 0.153 0.000 2.370 27 S HA -0.199 4.270 4.470 -0.002 0.000 0.226 27 S C 1.953 176.708 174.600 0.259 0.000 1.033 27 S CA 1.671 60.014 58.200 0.238 0.000 1.011 27 S CB -0.529 62.798 63.200 0.212 0.000 0.852 27 S HN 0.604 nan 8.310 nan 0.000 0.457 28 Y N 2.425 122.762 120.300 0.062 0.000 2.181 28 Y HA -0.042 4.506 4.550 -0.002 0.000 0.288 28 Y C 2.662 178.580 175.900 0.031 0.000 1.146 28 Y CA 1.766 59.903 58.100 0.061 0.000 1.164 28 Y CB -1.220 37.273 38.460 0.055 0.000 0.982 28 Y HN 0.275 nan 8.280 nan 0.000 0.515 29 T N -0.161 114.382 114.554 -0.019 0.000 2.720 29 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 29 T C 1.605 176.106 174.700 -0.332 0.000 1.037 29 T CA 1.901 63.856 62.100 -0.241 0.000 1.144 29 T CB -0.571 68.068 68.868 -0.381 0.000 0.864 29 T HN 0.303 nan 8.240 nan 0.000 0.444 30 Y N 0.724 120.956 120.300 -0.112 0.000 2.293 30 Y HA 0.088 4.637 4.550 -0.002 0.000 0.291 30 Y C 2.088 177.987 175.900 -0.001 0.000 1.137 30 Y CA -0.260 57.767 58.100 -0.121 0.000 1.202 30 Y CB -0.823 37.623 38.460 -0.022 0.000 0.990 30 Y HN 0.111 nan 8.280 nan 0.000 0.537 31 L N -0.856 120.518 121.223 0.252 0.000 2.012 31 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 31 L C 2.611 179.686 176.870 0.342 0.000 1.073 31 L CA 2.152 57.191 54.840 0.332 0.000 0.748 31 L CB -1.057 41.230 42.059 0.381 0.000 0.891 31 L HN 0.173 nan 8.230 nan 0.000 0.431 32 S N -1.083 114.729 115.700 0.188 0.000 2.368 32 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 32 S C 2.069 176.779 174.600 0.182 0.000 1.029 32 S CA 1.477 59.816 58.200 0.232 0.000 0.988 32 S CB -0.419 62.921 63.200 0.233 0.000 0.838 32 S HN 0.462 nan 8.310 nan 0.000 0.462 33 L N 0.924 121.989 121.223 -0.264 0.000 2.012 33 L HA -0.044 4.294 4.340 -0.002 0.000 0.210 33 L C 2.807 179.813 176.870 0.227 0.000 1.073 33 L CA 1.402 55.950 54.840 -0.487 0.000 0.748 33 L CB -1.011 40.392 42.059 -1.092 0.000 0.891 33 L HN 0.499 nan 8.230 nan 0.000 0.431 34 G N -0.677 108.278 108.800 0.257 0.000 2.446 34 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.217 34 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.217 34 G C 1.350 176.333 174.900 0.138 0.000 1.168 34 G CA 0.642 45.895 45.100 0.255 0.000 0.771 34 G HN 0.234 nan 8.290 nan 0.000 0.551 35 F N -0.635 119.471 119.950 0.261 0.000 2.325 35 F HA 0.082 4.608 4.527 -0.002 0.000 0.299 35 F C 2.246 178.178 175.800 0.219 0.000 1.090 35 F CA 0.632 58.761 58.000 0.216 0.000 1.392 35 F CB -0.363 38.740 39.000 0.171 0.000 1.053 35 F HN 0.242 nan 8.300 nan 0.000 0.521 36 Y N -0.399 120.059 120.300 0.263 0.000 2.181 36 Y HA -0.251 4.297 4.550 -0.002 0.000 0.288 36 Y C 1.776 177.657 175.900 -0.032 0.000 1.146 36 Y CA 1.522 59.686 58.100 0.106 0.000 1.164 36 Y CB -0.839 37.699 38.460 0.131 0.000 0.982 36 Y HN -0.002 nan 8.280 nan 0.000 0.515 37 F N 0.148 120.176 119.950 0.129 0.000 2.699 37 F HA -0.005 4.521 4.527 -0.002 0.000 0.298 37 F C 1.778 177.566 175.800 -0.020 0.000 1.154 37 F CA 1.361 59.370 58.000 0.015 0.000 1.457 37 F CB -0.285 38.832 39.000 0.195 0.000 1.106 37 F HN 0.162 nan 8.300 nan 0.000 0.585 38 D N -0.289 120.180 120.400 0.115 0.000 2.350 38 D HA 0.013 4.651 4.640 -0.002 0.000 0.213 38 D C 0.711 177.047 176.300 0.059 0.000 1.031 38 D CA 0.063 54.111 54.000 0.080 0.000 0.861 38 D CB 0.178 41.015 40.800 0.061 0.000 0.926 38 D HN 0.001 nan 8.370 nan 0.000 0.520 39 R N 1.057 121.550 120.500 -0.012 0.000 2.640 39 R HA 0.005 4.343 4.340 -0.002 0.000 0.270 39 R C 1.430 177.710 176.300 -0.033 0.000 1.024 39 R CA 0.668 56.747 56.100 -0.036 0.000 1.085 39 R CB 0.466 30.679 30.300 -0.145 0.000 0.963 39 R HN 0.337 nan 8.270 nan 0.000 0.426 40 D N 2.146 122.544 120.400 -0.005 0.000 2.263 40 D HA -0.189 4.449 4.640 -0.002 0.000 0.208 40 D C 0.330 176.620 176.300 -0.016 0.000 0.971 40 D CA 1.187 55.188 54.000 0.000 0.000 0.867 40 D CB 0.029 40.836 40.800 0.011 0.000 0.929 40 D HN 0.614 nan 8.370 nan 0.000 0.492 41 D N 0.262 120.639 120.400 -0.040 0.000 2.342 41 D HA 0.019 4.658 4.640 -0.002 0.000 0.221 41 D C 1.506 177.760 176.300 -0.078 0.000 1.101 41 D CA -0.204 53.770 54.000 -0.043 0.000 0.837 41 D CB 0.661 41.441 40.800 -0.034 0.000 0.938 41 D HN 0.266 nan 8.370 nan 0.000 0.508 42 V N -0.017 119.828 119.914 -0.115 0.000 3.278 42 V HA 0.422 4.541 4.120 -0.002 0.000 0.215 42 V C 0.925 177.018 176.094 -0.000 0.000 1.287 42 V CA 0.284 62.499 62.300 -0.143 0.000 1.302 42 V CB -0.537 31.005 31.823 -0.469 0.000 1.228 42 V HN 0.309 nan 8.190 nan 0.000 0.523 43 A N 0.926 123.752 122.820 0.010 0.000 2.578 43 A HA -0.187 4.132 4.320 -0.002 0.000 0.298 43 A C -0.184 177.461 177.584 0.102 0.000 1.472 43 A CA 0.820 52.891 52.037 0.056 0.000 0.734 43 A CB -2.045 16.978 19.000 0.039 0.000 1.091 43 A HN 0.488 nan 8.150 nan 0.000 0.426 44 L N 0.160 121.481 121.223 0.163 0.000 2.408 44 L HA 0.302 4.641 4.340 -0.002 0.000 0.257 44 L C 1.372 178.292 176.870 0.083 0.000 1.053 44 L CA 0.016 54.938 54.840 0.137 0.000 0.922 44 L CB 1.096 43.292 42.059 0.228 0.000 1.261 44 L HN 0.683 nan 8.230 nan 0.000 0.458 45 E N 2.093 122.306 120.200 0.021 0.000 2.085 45 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 45 E C 1.899 178.510 176.600 0.019 0.000 0.994 45 E CA 1.575 57.989 56.400 0.023 0.000 0.801 45 E CB 0.247 29.944 29.700 -0.005 0.000 0.743 45 E HN 0.828 nan 8.360 nan 0.000 0.453 46 G N 0.329 109.105 108.800 -0.041 0.000 2.432 46 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 46 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 46 G C 1.593 176.447 174.900 -0.077 0.000 1.135 46 G CA 0.980 46.055 45.100 -0.040 0.000 0.767 46 G HN 0.235 nan 8.290 nan 0.000 0.550 47 V N 0.197 120.023 119.914 -0.145 0.000 2.407 47 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 47 V C 2.924 178.956 176.094 -0.103 0.000 1.041 47 V CA 1.378 63.490 62.300 -0.313 0.000 1.040 47 V CB -0.681 30.743 31.823 -0.664 0.000 0.671 47 V HN 0.581 nan 8.190 nan 0.000 0.455 48 C N 0.433 119.786 119.300 0.087 0.000 2.398 48 C HA -0.291 4.167 4.460 -0.002 0.000 0.276 48 C C 2.845 177.885 174.990 0.084 0.000 1.222 48 C CA 2.094 61.212 59.018 0.166 0.000 1.746 48 C CB -1.067 26.740 27.740 0.111 0.000 2.039 48 C HN 0.795 nan 8.230 nan 0.000 0.470 49 H N -1.232 117.824 119.070 -0.024 0.000 2.357 49 H HA -0.125 4.429 4.556 -0.002 0.000 0.301 49 H C 1.913 177.204 175.328 -0.062 0.000 1.082 49 H CA 2.340 58.362 56.048 -0.043 0.000 1.342 49 H CB -0.668 29.073 29.762 -0.036 0.000 1.389 49 H HN 0.578 nan 8.280 nan 0.000 0.511 50 F N -0.056 119.738 119.950 -0.260 0.000 2.095 50 F HA -0.209 4.317 4.527 -0.003 0.000 0.298 50 F C 1.524 177.044 175.800 -0.467 0.000 1.104 50 F CA 1.555 59.295 58.000 -0.434 0.000 1.232 50 F CB -0.572 38.070 39.000 -0.598 0.000 0.987 50 F HN 0.153 nan 8.300 nan 0.000 0.475 51 F N 0.453 120.312 119.950 -0.151 0.000 2.293 51 F HA 0.032 4.558 4.527 -0.002 0.000 0.297 51 F C 2.472 178.123 175.800 -0.248 0.000 1.089 51 F CA 1.004 58.854 58.000 -0.251 0.000 1.377 51 F CB -0.937 38.081 39.000 0.030 0.000 1.051 51 F HN -0.157 nan 8.300 nan 0.000 0.511 52 R N 0.364 120.838 120.500 -0.042 0.000 2.096 52 R HA -0.140 4.198 4.340 -0.002 0.000 0.235 52 R C 2.458 178.646 176.300 -0.186 0.000 1.127 52 R CA 1.529 57.580 56.100 -0.082 0.000 0.968 52 R CB -0.904 29.328 30.300 -0.115 0.000 0.861 52 R HN 0.415 nan 8.270 nan 0.000 0.440 53 E N 1.498 121.474 120.200 -0.373 0.000 2.077 53 E HA -0.134 4.214 4.350 -0.002 0.000 0.193 53 E C 1.975 178.370 176.600 -0.342 0.000 0.989 53 E CA 1.218 57.386 56.400 -0.387 0.000 0.800 53 E CB -0.753 28.640 29.700 -0.512 0.000 0.746 53 E HN 0.319 nan 8.360 nan 0.000 0.452 54 L N -0.253 120.674 121.223 -0.493 0.000 2.083 54 L HA -0.055 4.284 4.340 -0.002 0.000 0.209 54 L C 3.143 179.869 176.870 -0.240 0.000 1.083 54 L CA 1.011 55.513 54.840 -0.564 0.000 0.752 54 L CB -0.375 40.957 42.059 -1.210 0.000 0.899 54 L HN 0.461 nan 8.230 nan 0.000 0.433 55 A N -0.060 122.723 122.820 -0.061 0.000 1.908 55 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 55 A C 2.278 179.915 177.584 0.087 0.000 1.181 55 A CA 2.058 54.182 52.037 0.145 0.000 0.627 55 A CB -0.528 18.583 19.000 0.185 0.000 0.818 55 A HN 0.509 nan 8.150 nan 0.000 0.445 56 E N -0.154 120.052 120.200 0.010 0.000 2.072 56 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 56 E C 1.899 178.505 176.600 0.011 0.000 0.985 56 E CA 1.307 57.712 56.400 0.010 0.000 0.801 56 E CB -0.174 29.507 29.700 -0.031 0.000 0.750 56 E HN 0.744 nan 8.360 nan 0.000 0.452 57 E N 0.158 120.339 120.200 -0.032 0.000 2.077 57 E HA -0.187 4.161 4.350 -0.002 0.000 0.193 57 E C 2.142 178.794 176.600 0.087 0.000 0.989 57 E CA 0.968 57.356 56.400 -0.019 0.000 0.800 57 E CB 0.079 29.727 29.700 -0.088 0.000 0.746 57 E HN 0.089 nan 8.360 nan 0.000 0.452 58 K N 0.702 121.189 120.400 0.146 0.000 2.097 58 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 58 K C 2.025 178.815 176.600 0.317 0.000 1.050 58 K CA 0.644 57.112 56.287 0.301 0.000 0.938 58 K CB -0.311 32.349 32.500 0.267 0.000 0.718 58 K HN 0.066 nan 8.250 nan 0.000 0.442 59 R N 1.656 122.277 120.500 0.201 0.000 2.081 59 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 59 R C 1.802 178.188 176.300 0.143 0.000 1.131 59 R CA 1.507 57.707 56.100 0.166 0.000 0.960 59 R CB -0.001 30.368 30.300 0.114 0.000 0.856 59 R HN 0.290 nan 8.270 nan 0.000 0.436 60 E N -1.060 119.201 120.200 0.102 0.000 2.118 60 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 60 E C 1.867 178.506 176.600 0.066 0.000 0.992 60 E CA 1.181 57.616 56.400 0.059 0.000 0.804 60 E CB -0.248 29.455 29.700 0.005 0.000 0.741 60 E HN 0.558 nan 8.360 nan 0.000 0.458 61 G N 1.123 109.984 108.800 0.103 0.000 2.421 61 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 61 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 61 G C 1.697 176.657 174.900 0.101 0.000 1.171 61 G CA 0.849 45.985 45.100 0.060 0.000 0.775 61 G HN 0.355 nan 8.290 nan 0.000 0.543 62 A N 0.929 123.844 122.820 0.158 0.000 1.908 62 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 62 A C 2.163 179.846 177.584 0.164 0.000 1.181 62 A CA 2.023 54.161 52.037 0.168 0.000 0.627 62 A CB -0.429 18.719 19.000 0.246 0.000 0.818 62 A HN 0.465 nan 8.150 nan 0.000 0.445 63 E N -0.643 119.650 120.200 0.154 0.000 2.110 63 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 63 E C 2.330 179.024 176.600 0.156 0.000 0.988 63 E CA 1.023 57.507 56.400 0.139 0.000 0.804 63 E CB -0.141 29.621 29.700 0.104 0.000 0.745 63 E HN 0.542 nan 8.360 nan 0.000 0.458 64 R N 0.339 120.957 120.500 0.196 0.000 2.075 64 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 64 R C 2.432 178.982 176.300 0.416 0.000 1.126 64 R CA 0.849 57.136 56.100 0.311 0.000 0.963 64 R CB -0.284 30.225 30.300 0.348 0.000 0.858 64 R HN 0.172 nan 8.270 nan 0.000 0.435 65 L N 0.595 122.030 121.223 0.353 0.000 2.046 65 L HA -0.190 4.148 4.340 -0.002 0.000 0.208 65 L C 2.341 179.235 176.870 0.040 0.000 1.077 65 L CA 1.202 56.144 54.840 0.171 0.000 0.747 65 L CB -0.374 41.707 42.059 0.036 0.000 0.896 65 L HN 0.180 nan 8.230 nan 0.000 0.432 66 L N -0.280 120.990 121.223 0.078 0.000 2.093 66 L HA -0.229 4.109 4.340 -0.002 0.000 0.208 66 L C 2.696 179.582 176.870 0.026 0.000 1.085 66 L CA 1.279 56.148 54.840 0.049 0.000 0.755 66 L CB -0.466 41.668 42.059 0.125 0.000 0.904 66 L HN 0.246 nan 8.230 nan 0.000 0.435 67 K N 0.030 120.466 120.400 0.060 0.000 2.057 67 K HA -0.239 4.079 4.320 -0.002 0.000 0.207 67 K C 2.286 178.867 176.600 -0.031 0.000 1.049 67 K CA 1.422 57.733 56.287 0.041 0.000 0.931 67 K CB -0.090 32.466 32.500 0.093 0.000 0.714 67 K HN 0.138 nan 8.250 nan 0.000 0.440 68 M N 1.182 120.729 119.600 -0.088 0.000 2.117 68 M HA -0.198 4.281 4.480 -0.002 0.000 0.262 68 M C 2.117 178.233 176.300 -0.307 0.000 1.065 68 M CA 1.796 56.916 55.300 -0.300 0.000 1.114 68 M CB -0.429 31.660 32.600 -0.852 0.000 1.361 68 M HN 0.227 nan 8.290 nan 0.000 0.408 69 Q N 1.033 120.706 119.800 -0.212 0.000 2.045 69 Q HA -0.199 4.139 4.340 -0.002 0.000 0.206 69 Q C 1.592 177.478 176.000 -0.190 0.000 0.991 69 Q CA 2.474 58.178 55.803 -0.164 0.000 0.851 69 Q CB -0.318 28.375 28.738 -0.076 0.000 0.911 69 Q HN 0.520 nan 8.270 nan 0.000 0.418 70 N N -0.259 118.364 118.700 -0.128 0.000 2.188 70 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 70 N C 1.607 177.025 175.510 -0.153 0.000 1.018 70 N CA 1.220 54.205 53.050 -0.109 0.000 0.858 70 N CB -0.152 38.304 38.487 -0.052 0.000 0.989 70 N HN 0.424 nan 8.380 nan 0.000 0.426 71 Q N -0.036 119.659 119.800 -0.175 0.000 2.181 71 Q HA -0.009 4.330 4.340 -0.002 0.000 0.205 71 Q C 1.297 177.117 176.000 -0.301 0.000 0.980 71 Q CA 0.981 56.667 55.803 -0.195 0.000 0.862 71 Q CB 0.134 28.771 28.738 -0.168 0.000 0.905 71 Q HN 0.184 nan 8.270 nan 0.000 0.429 72 R N -1.150 119.079 120.500 -0.451 0.000 2.297 72 R HA 0.085 4.424 4.340 -0.002 0.000 0.197 72 R C 1.118 177.126 176.300 -0.486 0.000 0.943 72 R CA 0.822 56.524 56.100 -0.663 0.000 1.038 72 R CB 0.530 30.000 30.300 -1.384 0.000 0.957 72 R HN 0.427 nan 8.270 nan 0.000 0.484 73 G N 0.161 108.782 108.800 -0.300 0.000 2.141 73 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.242 73 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.242 73 G C 0.523 175.391 174.900 -0.053 0.000 0.982 73 G CA 0.083 45.098 45.100 -0.142 0.000 0.662 73 G HN 0.590 nan 8.290 nan 0.000 0.527 74 G N -0.818 107.952 108.800 -0.051 0.000 2.616 74 G HA2 0.560 4.519 3.960 -0.002 0.000 0.268 74 G HA3 0.560 4.519 3.960 -0.002 0.000 0.268 74 G C -0.099 174.814 174.900 0.021 0.000 1.213 74 G CA -0.583 44.592 45.100 0.124 0.000 0.926 74 G HN 0.315 nan 8.290 nan 0.000 0.523 75 R N -0.052 120.458 120.500 0.017 0.000 2.409 75 R HA 0.487 4.826 4.340 -0.002 0.000 0.313 75 R C 0.075 176.332 176.300 -0.071 0.000 0.953 75 R CA -0.729 55.357 56.100 -0.022 0.000 0.849 75 R CB 1.326 31.618 30.300 -0.013 0.000 1.171 75 R HN 0.652 nan 8.270 nan 0.000 0.458 76 A N 4.632 127.386 122.820 -0.110 0.000 2.520 76 A HA 0.309 4.628 4.320 -0.002 0.000 0.245 76 A C -0.120 177.272 177.584 -0.320 0.000 1.072 76 A CA 0.230 52.099 52.037 -0.279 0.000 0.761 76 A CB 0.168 18.984 19.000 -0.306 0.000 1.004 76 A HN 0.635 nan 8.150 nan 0.000 0.499 77 L N 2.480 123.444 121.223 -0.432 0.000 2.409 77 L HA 0.513 4.851 4.340 -0.002 0.000 0.272 77 L C -1.238 175.390 176.870 -0.404 0.000 0.980 77 L CA -0.330 54.339 54.840 -0.285 0.000 0.826 77 L CB 1.753 43.738 42.059 -0.124 0.000 1.268 77 L HN 0.683 nan 8.230 nan 0.000 0.407 78 F N 1.636 121.597 119.950 0.018 0.000 2.422 78 F HA 0.534 5.060 4.527 -0.002 0.000 0.333 78 F C 0.442 176.254 175.800 0.019 0.000 1.095 78 F CA -0.504 57.508 58.000 0.021 0.000 1.038 78 F CB 1.547 40.557 39.000 0.017 0.000 1.156 78 F HN 0.365 nan 8.300 nan 0.000 0.483 79 Q N 0.662 120.586 119.800 0.206 0.000 2.418 79 Q HA 0.303 4.641 4.340 -0.002 0.000 0.276 79 Q C -1.085 174.987 176.000 0.120 0.000 1.081 79 Q CA -1.033 54.846 55.803 0.127 0.000 0.864 79 Q CB 1.313 30.101 28.738 0.084 0.000 1.384 79 Q HN 0.495 nan 8.270 nan 0.000 0.467 80 D N 0.825 121.275 120.400 0.084 0.000 2.478 80 D HA 0.060 4.699 4.640 -0.002 0.000 0.234 80 D C -0.257 176.093 176.300 0.084 0.000 1.154 80 D CA 0.525 54.567 54.000 0.071 0.000 0.874 80 D CB 0.469 41.306 40.800 0.060 0.000 1.198 80 D HN 0.193 nan 8.370 nan 0.000 0.455 81 L N 2.960 124.229 121.223 0.076 0.000 2.255 81 L HA 0.128 4.467 4.340 -0.002 0.000 0.289 81 L C 0.469 177.439 176.870 0.166 0.000 1.046 81 L CA -0.836 54.070 54.840 0.110 0.000 0.816 81 L CB 0.813 42.901 42.059 0.049 0.000 1.197 81 L HN 0.113 nan 8.230 nan 0.000 0.427 82 Q N 3.759 123.650 119.800 0.152 0.000 2.330 82 Q HA 0.045 4.384 4.340 -0.002 0.000 0.279 82 Q C -0.002 176.111 176.000 0.187 0.000 1.024 82 Q CA 0.049 55.934 55.803 0.137 0.000 0.900 82 Q CB 0.899 29.687 28.738 0.084 0.000 1.221 82 Q HN 0.493 nan 8.270 nan 0.000 0.396 83 K N 2.296 122.778 120.400 0.136 0.000 2.440 83 K HA 0.201 4.519 4.320 -0.002 0.000 0.270 83 K C -2.243 174.313 176.600 -0.072 0.000 0.980 83 K CA -1.155 55.135 56.287 0.005 0.000 0.953 83 K CB -0.394 32.093 32.500 -0.021 0.000 0.925 83 K HN 0.170 nan 8.250 nan 0.000 0.497 84 P HA -0.076 nan 4.420 nan 0.000 0.269 84 P C 0.303 177.581 177.300 -0.037 0.000 1.217 84 P CA -0.197 62.883 63.100 -0.035 0.000 0.783 84 P CB 0.757 32.501 31.700 0.073 0.000 0.898 85 S N -0.491 115.216 115.700 0.011 0.000 2.481 85 S HA -0.050 4.418 4.470 -0.002 0.000 0.231 85 S C 0.600 175.018 174.600 -0.303 0.000 0.996 85 S CA 0.654 58.796 58.200 -0.097 0.000 0.942 85 S CB -0.317 62.867 63.200 -0.028 0.000 0.768 85 S HN 0.398 nan 8.310 nan 0.000 0.520 86 Q N 0.122 119.541 119.800 -0.634 0.000 2.423 86 Q HA 0.417 4.755 4.340 -0.002 0.000 0.278 86 Q C -0.653 174.805 176.000 -0.904 0.000 1.097 86 Q CA -0.569 54.646 55.803 -0.980 0.000 0.809 86 Q CB 1.912 29.646 28.738 -1.673 0.000 1.391 86 Q HN 0.140 nan 8.270 nan 0.000 0.428 87 D N 0.404 120.407 120.400 -0.661 0.000 2.338 87 D HA 0.071 4.710 4.640 -0.002 0.000 0.208 87 D C -0.413 175.594 176.300 -0.489 0.000 0.997 87 D CA 0.829 54.576 54.000 -0.422 0.000 0.880 87 D CB 1.062 41.724 40.800 -0.230 0.000 0.980 87 D HN 0.421 nan 8.370 nan 0.000 0.509 88 E N -0.828 118.947 120.200 -0.708 0.000 2.266 88 E HA 0.258 4.606 4.350 -0.002 0.000 0.268 88 E C -0.475 175.479 176.600 -1.077 0.000 0.879 88 E CA -0.583 55.391 56.400 -0.710 0.000 0.762 88 E CB 1.849 31.390 29.700 -0.265 0.000 1.199 88 E HN 0.023 nan 8.360 nan 0.000 0.422 89 W N 1.683 122.176 121.300 -1.345 0.000 3.005 89 W HA 0.305 4.964 4.660 -0.002 0.000 0.374 89 W C 1.079 177.337 176.519 -0.435 0.000 1.076 89 W CA 0.351 57.201 57.345 -0.824 0.000 1.794 89 W CB 0.947 29.951 29.460 -0.760 0.000 1.113 89 W HN 0.972 nan 8.180 nan 0.000 0.584 90 G N 1.070 109.763 108.800 -0.179 0.000 2.528 90 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.262 90 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.262 90 G C 0.389 175.464 174.900 0.291 0.000 1.200 90 G CA 0.273 45.436 45.100 0.105 0.000 0.951 90 G HN 0.253 nan 8.290 nan 0.000 0.566 91 T N -2.772 111.946 114.554 0.273 0.000 2.816 91 T HA 0.560 4.909 4.350 -0.002 0.000 0.282 91 T C 1.644 176.638 174.700 0.490 0.000 0.993 91 T CA 1.010 63.312 62.100 0.336 0.000 0.994 91 T CB 1.030 70.019 68.868 0.201 0.000 1.025 91 T HN 1.037 nan 8.240 nan 0.000 0.529 92 T N 0.860 115.688 114.554 0.456 0.000 2.737 92 T HA -0.115 4.234 4.350 -0.002 0.000 0.269 92 T C 1.792 176.597 174.700 0.175 0.000 1.040 92 T CA 1.411 63.690 62.100 0.297 0.000 1.142 92 T CB -0.475 68.440 68.868 0.079 0.000 0.861 92 T HN 0.475 nan 8.240 nan 0.000 0.456 93 L N 1.715 123.002 121.223 0.106 0.000 2.017 93 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 93 L C 1.922 178.864 176.870 0.119 0.000 1.073 93 L CA 1.883 56.754 54.840 0.051 0.000 0.745 93 L CB -0.836 41.233 42.059 0.016 0.000 0.894 93 L HN 0.081 nan 8.230 nan 0.000 0.432 94 D N -0.017 120.480 120.400 0.162 0.000 2.133 94 D HA -0.214 4.425 4.640 -0.002 0.000 0.195 94 D C 2.137 178.571 176.300 0.223 0.000 0.997 94 D CA 1.707 55.809 54.000 0.170 0.000 0.840 94 D CB -0.201 40.700 40.800 0.169 0.000 0.947 94 D HN 0.529 nan 8.370 nan 0.000 0.452 95 A N 0.517 123.528 122.820 0.319 0.000 1.898 95 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 95 A C 2.156 179.917 177.584 0.295 0.000 1.181 95 A CA 1.537 53.765 52.037 0.318 0.000 0.620 95 A CB -0.465 18.868 19.000 0.555 0.000 0.819 95 A HN 0.139 nan 8.150 nan 0.000 0.442 96 M N -0.031 119.761 119.600 0.320 0.000 2.175 96 M HA -0.068 4.411 4.480 -0.002 0.000 0.264 96 M C 1.798 178.221 176.300 0.206 0.000 1.063 96 M CA 1.672 57.149 55.300 0.296 0.000 1.119 96 M CB -0.386 32.294 32.600 0.133 0.000 1.377 96 M HN 0.373 nan 8.290 nan 0.000 0.415 97 K N -0.614 119.875 120.400 0.149 0.000 2.026 97 K HA -0.078 4.241 4.320 -0.002 0.000 0.208 97 K C 1.987 178.658 176.600 0.118 0.000 1.048 97 K CA 1.455 57.809 56.287 0.113 0.000 0.929 97 K CB -0.444 32.109 32.500 0.089 0.000 0.713 97 K HN 0.425 nan 8.250 nan 0.000 0.439 98 A N 1.460 124.360 122.820 0.133 0.000 1.933 98 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 98 A C 2.353 179.979 177.584 0.071 0.000 1.175 98 A CA 1.841 53.945 52.037 0.111 0.000 0.628 98 A CB -0.659 18.446 19.000 0.174 0.000 0.814 98 A HN 0.344 nan 8.150 nan 0.000 0.444 99 A N -0.360 122.537 122.820 0.128 0.000 1.902 99 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 99 A C 2.171 179.880 177.584 0.209 0.000 1.181 99 A CA 1.502 53.680 52.037 0.234 0.000 0.623 99 A CB -0.526 18.805 19.000 0.552 0.000 0.818 99 A HN 0.603 nan 8.150 nan 0.000 0.443 100 I N -0.631 120.045 120.570 0.177 0.000 2.439 100 I HA -0.145 4.024 4.170 -0.002 0.000 0.251 100 I C 2.131 178.300 176.117 0.087 0.000 1.139 100 I CA 0.847 62.225 61.300 0.131 0.000 1.438 100 I CB 0.081 38.147 38.000 0.110 0.000 1.085 100 I HN 0.141 nan 8.210 nan 0.000 0.427 101 V N 0.860 120.818 119.914 0.074 0.000 2.287 101 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 101 V C 2.393 178.507 176.094 0.034 0.000 1.053 101 V CA 1.999 64.329 62.300 0.049 0.000 1.027 101 V CB -0.691 31.160 31.823 0.047 0.000 0.646 101 V HN 0.487 nan 8.190 nan 0.000 0.447 102 L N 0.161 121.397 121.223 0.022 0.000 2.017 102 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 102 L C 2.474 179.346 176.870 0.003 0.000 1.073 102 L CA 1.989 56.815 54.840 -0.022 0.000 0.745 102 L CB -0.838 41.152 42.059 -0.115 0.000 0.894 102 L HN 0.275 nan 8.230 nan 0.000 0.432 103 E N 0.064 120.300 120.200 0.059 0.000 2.106 103 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 103 E C 2.205 178.832 176.600 0.044 0.000 0.984 103 E CA 1.110 57.547 56.400 0.062 0.000 0.806 103 E CB -0.190 29.572 29.700 0.104 0.000 0.750 103 E HN 0.568 nan 8.360 nan 0.000 0.458 104 K N 0.817 121.245 120.400 0.046 0.000 2.097 104 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 104 K C 2.358 178.978 176.600 0.033 0.000 1.049 104 K CA 1.525 57.836 56.287 0.040 0.000 0.933 104 K CB -0.138 32.385 32.500 0.038 0.000 0.717 104 K HN 0.096 nan 8.250 nan 0.000 0.442 105 S N 1.092 116.806 115.700 0.023 0.000 2.383 105 S HA -0.084 4.384 4.470 -0.002 0.000 0.227 105 S C 2.023 176.635 174.600 0.019 0.000 1.026 105 S CA 0.736 58.947 58.200 0.018 0.000 0.981 105 S CB -0.468 62.736 63.200 0.008 0.000 0.818 105 S HN 0.182 nan 8.310 nan 0.000 0.472 106 L N 1.853 123.075 121.223 -0.002 0.000 2.056 106 L HA -0.089 4.249 4.340 -0.002 0.000 0.207 106 L C 2.978 179.895 176.870 0.078 0.000 1.078 106 L CA 1.676 56.512 54.840 -0.007 0.000 0.749 106 L CB -0.836 41.136 42.059 -0.146 0.000 0.901 106 L HN 0.530 nan 8.230 nan 0.000 0.433 107 N N -0.268 118.475 118.700 0.072 0.000 2.120 107 N HA -0.268 4.470 4.740 -0.002 0.000 0.188 107 N C 1.980 177.537 175.510 0.079 0.000 1.024 107 N CA 1.130 54.235 53.050 0.091 0.000 0.852 107 N CB 0.155 38.684 38.487 0.070 0.000 1.003 107 N HN 0.214 nan 8.380 nan 0.000 0.424 108 Q N 0.980 120.816 119.800 0.060 0.000 2.124 108 Q HA -0.008 4.330 4.340 -0.002 0.000 0.202 108 Q C 1.788 177.825 176.000 0.062 0.000 0.977 108 Q CA 1.792 57.626 55.803 0.052 0.000 0.850 108 Q CB -0.468 28.294 28.738 0.040 0.000 0.901 108 Q HN 0.433 nan 8.270 nan 0.000 0.429 109 A N -0.065 122.798 122.820 0.072 0.000 1.933 109 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 109 A C 2.096 179.738 177.584 0.097 0.000 1.175 109 A CA 1.327 53.414 52.037 0.082 0.000 0.628 109 A CB -0.710 18.348 19.000 0.096 0.000 0.814 109 A HN 0.444 nan 8.150 nan 0.000 0.444 110 L N -0.673 120.625 121.223 0.125 0.000 2.046 110 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 110 L C 2.575 179.512 176.870 0.111 0.000 1.077 110 L CA 1.132 56.046 54.840 0.123 0.000 0.747 110 L CB -0.596 41.561 42.059 0.164 0.000 0.896 110 L HN 0.372 nan 8.230 nan 0.000 0.432 111 L N -0.502 120.775 121.223 0.091 0.000 2.046 111 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 111 L C 2.293 179.218 176.870 0.093 0.000 1.077 111 L CA 1.146 56.032 54.840 0.078 0.000 0.747 111 L CB -0.689 41.398 42.059 0.047 0.000 0.896 111 L HN 0.285 nan 8.230 nan 0.000 0.432 112 D N -0.001 120.443 120.400 0.072 0.000 2.123 112 D HA -0.191 4.448 4.640 -0.002 0.000 0.196 112 D C 2.048 178.382 176.300 0.057 0.000 0.992 112 D CA 1.098 55.132 54.000 0.057 0.000 0.833 112 D CB -0.175 40.651 40.800 0.042 0.000 0.954 112 D HN 0.135 nan 8.370 nan 0.000 0.455 113 L N 0.432 121.693 121.223 0.063 0.000 2.056 113 L HA -0.133 4.205 4.340 -0.002 0.000 0.207 113 L C 2.185 179.087 176.870 0.054 0.000 1.078 113 L CA 1.749 56.614 54.840 0.042 0.000 0.749 113 L CB -0.694 41.385 42.059 0.033 0.000 0.901 113 L HN 0.143 nan 8.230 nan 0.000 0.433 114 H N -0.297 118.782 119.070 0.015 0.000 2.353 114 H HA -0.116 4.439 4.556 -0.002 0.000 0.300 114 H C 1.936 177.271 175.328 0.012 0.000 1.090 114 H CA 1.584 57.642 56.048 0.017 0.000 1.327 114 H CB 0.212 29.987 29.762 0.022 0.000 1.383 114 H HN 0.470 nan 8.280 nan 0.000 0.508 115 A N 1.070 123.980 122.820 0.151 0.000 1.902 115 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 115 A C 2.553 180.145 177.584 0.014 0.000 1.181 115 A CA 1.388 53.480 52.037 0.091 0.000 0.623 115 A CB -0.799 18.246 19.000 0.076 0.000 0.818 115 A HN 0.415 nan 8.150 nan 0.000 0.443 116 L N 0.146 121.367 121.223 -0.003 0.000 2.046 116 L HA -0.005 4.333 4.340 -0.002 0.000 0.208 116 L C 2.401 179.234 176.870 -0.063 0.000 1.077 116 L CA 2.346 57.167 54.840 -0.032 0.000 0.747 116 L CB -1.129 40.908 42.059 -0.037 0.000 0.896 116 L HN 0.295 nan 8.230 nan 0.000 0.432 117 G N -1.471 107.273 108.800 -0.093 0.000 2.440 117 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.218 117 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.218 117 G C 1.561 176.386 174.900 -0.126 0.000 1.154 117 G CA 0.988 46.013 45.100 -0.125 0.000 0.767 117 G HN 0.499 nan 8.290 nan 0.000 0.552 118 S N 1.093 116.707 115.700 -0.143 0.000 2.368 118 S HA 0.018 4.487 4.470 -0.002 0.000 0.224 118 S C 2.780 177.358 174.600 -0.038 0.000 1.029 118 S CA 1.146 59.296 58.200 -0.082 0.000 0.988 118 S CB -0.391 62.794 63.200 -0.026 0.000 0.838 118 S HN 0.593 nan 8.310 nan 0.000 0.462 119 A N 1.186 123.988 122.820 -0.031 0.000 1.972 119 A HA -0.085 4.233 4.320 -0.002 0.000 0.219 119 A C 1.972 179.538 177.584 -0.029 0.000 1.169 119 A CA 1.073 53.097 52.037 -0.022 0.000 0.635 119 A CB -0.322 18.667 19.000 -0.018 0.000 0.810 119 A HN 0.353 nan 8.150 nan 0.000 0.446 120 Q N -1.408 118.367 119.800 -0.041 0.000 2.403 120 Q HA 0.337 4.675 4.340 -0.002 0.000 0.203 120 Q C 0.652 176.634 176.000 -0.031 0.000 0.932 120 Q CA 0.623 56.400 55.803 -0.042 0.000 0.945 120 Q CB -0.195 28.505 28.738 -0.063 0.000 1.045 120 Q HN 0.924 nan 8.270 nan 0.000 0.511 121 A N 2.271 125.074 122.820 -0.028 0.000 2.519 121 A HA -0.179 4.139 4.320 -0.002 0.000 0.297 121 A C -0.254 177.324 177.584 -0.009 0.000 1.472 121 A CA 0.927 52.953 52.037 -0.018 0.000 0.739 121 A CB -1.660 17.334 19.000 -0.009 0.000 1.096 121 A HN 0.244 nan 8.150 nan 0.000 0.414 122 D N 0.197 120.586 120.400 -0.019 0.000 2.460 122 D HA 0.391 5.030 4.640 -0.002 0.000 0.268 122 D C -0.911 175.393 176.300 0.007 0.000 1.153 122 D CA -1.505 52.503 54.000 0.012 0.000 0.929 122 D CB 0.853 41.664 40.800 0.018 0.000 1.015 122 D HN 0.268 nan 8.370 nan 0.000 0.502 123 P HA -0.145 nan 4.420 nan 0.000 0.221 123 P C 1.375 178.699 177.300 0.040 0.000 1.150 123 P CA 0.690 63.800 63.100 0.016 0.000 0.800 123 P CB 0.245 31.963 31.700 0.030 0.000 0.787 124 H N 0.315 119.389 119.070 0.006 0.000 2.387 124 H HA -0.076 4.478 4.556 -0.002 0.000 0.299 124 H C 1.868 177.220 175.328 0.040 0.000 1.090 124 H CA 0.992 57.050 56.048 0.017 0.000 1.332 124 H CB -0.357 29.400 29.762 -0.008 0.000 1.386 124 H HN -0.023 nan 8.280 nan 0.000 0.516 125 L N 0.578 121.850 121.223 0.083 0.000 2.027 125 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 125 L C 2.793 179.669 176.870 0.009 0.000 1.074 125 L CA 1.553 56.428 54.840 0.057 0.000 0.745 125 L CB -1.029 41.068 42.059 0.063 0.000 0.898 125 L HN 0.292 nan 8.230 nan 0.000 0.433 126 C N 0.263 119.515 119.300 -0.080 0.000 2.413 126 C HA -0.188 4.270 4.460 -0.002 0.000 0.276 126 C C 2.855 177.864 174.990 0.031 0.000 1.236 126 C CA 1.062 60.017 59.018 -0.104 0.000 1.735 126 C CB -1.938 25.671 27.740 -0.219 0.000 2.031 126 C HN 0.765 nan 8.230 nan 0.000 0.474 127 D N -0.689 119.686 120.400 -0.042 0.000 2.123 127 D HA -0.238 4.401 4.640 -0.002 0.000 0.196 127 D C 1.771 177.969 176.300 -0.171 0.000 0.992 127 D CA 1.471 55.420 54.000 -0.085 0.000 0.833 127 D CB -0.651 40.076 40.800 -0.121 0.000 0.954 127 D HN 0.529 nan 8.370 nan 0.000 0.455 128 F N 0.576 120.288 119.950 -0.396 0.000 2.134 128 F HA 0.049 4.575 4.527 -0.002 0.000 0.299 128 F C 2.154 177.691 175.800 -0.438 0.000 1.097 128 F CA 1.147 58.833 58.000 -0.524 0.000 1.264 128 F CB -0.101 38.657 39.000 -0.404 0.000 1.001 128 F HN 0.121 nan 8.300 nan 0.000 0.479 129 L N 0.457 121.600 121.223 -0.134 0.000 2.291 129 L HA -0.021 4.318 4.340 -0.002 0.000 0.214 129 L C 1.897 178.777 176.870 0.018 0.000 1.120 129 L CA 0.511 55.328 54.840 -0.038 0.000 0.799 129 L CB -1.793 40.344 42.059 0.130 0.000 0.925 129 L HN 0.298 nan 8.230 nan 0.000 0.446 133 F N -0.296 119.670 119.950 0.027 0.000 2.495 133 F HA 0.278 4.804 4.527 -0.002 0.000 0.272 133 F C 1.713 177.541 175.800 0.048 0.000 0.919 133 F CA 0.213 58.231 58.000 0.030 0.000 1.178 133 F CB 0.124 39.132 39.000 0.013 0.000 1.030 133 F HN 0.008 nan 8.300 nan 0.000 0.777 134 L N 0.359 121.703 121.223 0.202 0.000 1.994 134 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 134 L C 1.856 178.763 176.870 0.062 0.000 1.071 134 L CA 1.466 56.373 54.840 0.113 0.000 0.745 134 L CB -0.607 41.483 42.059 0.052 0.000 0.892 134 L HN 0.106 nan 8.230 nan 0.000 0.431 135 D N 0.261 120.683 120.400 0.037 0.000 2.117 135 D HA -0.165 4.473 4.640 -0.002 0.000 0.198 135 D C 2.373 178.675 176.300 0.003 0.000 0.982 135 D CA 1.577 55.583 54.000 0.011 0.000 0.828 135 D CB -0.227 40.573 40.800 -0.001 0.000 0.967 135 D HN 0.438 nan 8.370 nan 0.000 0.464 136 E N 1.255 121.451 120.200 -0.008 0.000 2.085 136 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 136 E C 1.939 178.544 176.600 0.008 0.000 0.994 136 E CA 1.680 58.063 56.400 -0.028 0.000 0.801 136 E CB -0.750 28.900 29.700 -0.083 0.000 0.743 136 E HN 0.266 nan 8.360 nan 0.000 0.453 137 E N -0.021 120.210 120.200 0.052 0.000 2.051 137 E HA -0.086 4.262 4.350 -0.002 0.000 0.192 137 E C 2.090 178.716 176.600 0.043 0.000 0.991 137 E CA 1.219 57.661 56.400 0.071 0.000 0.799 137 E CB -0.388 29.387 29.700 0.124 0.000 0.748 137 E HN 0.327 nan 8.360 nan 0.000 0.449 138 V N 0.881 120.814 119.914 0.033 0.000 2.332 138 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 138 V C 2.188 178.286 176.094 0.006 0.000 1.055 138 V CA 2.189 64.500 62.300 0.018 0.000 1.038 138 V CB -0.399 31.431 31.823 0.011 0.000 0.651 138 V HN 0.264 nan 8.190 nan 0.000 0.450 139 K N -0.562 119.837 120.400 -0.002 0.000 2.057 139 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 139 K C 2.079 178.669 176.600 -0.017 0.000 1.049 139 K CA 1.478 57.756 56.287 -0.015 0.000 0.931 139 K CB -0.372 32.114 32.500 -0.024 0.000 0.714 139 K HN 0.284 nan 8.250 nan 0.000 0.440 140 L N 1.501 122.719 121.223 -0.008 0.000 2.056 140 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 140 L C 1.885 178.765 176.870 0.017 0.000 1.078 140 L CA 1.531 56.369 54.840 -0.003 0.000 0.749 140 L CB -0.221 41.835 42.059 -0.005 0.000 0.901 140 L HN 0.134 nan 8.230 nan 0.000 0.433 141 I N -0.514 120.072 120.570 0.026 0.000 2.286 141 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 141 I C 2.448 178.572 176.117 0.011 0.000 1.115 141 I CA 1.245 62.566 61.300 0.035 0.000 1.392 141 I CB -0.384 37.640 38.000 0.039 0.000 1.065 141 I HN 0.255 nan 8.210 nan 0.000 0.418 142 K N 1.858 122.254 120.400 -0.006 0.000 2.026 142 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 142 K C 2.021 178.584 176.600 -0.062 0.000 1.048 142 K CA 1.725 57.997 56.287 -0.024 0.000 0.929 142 K CB -0.229 32.258 32.500 -0.023 0.000 0.713 142 K HN -0.042 nan 8.250 nan 0.000 0.439 143 K N 0.447 120.795 120.400 -0.088 0.000 2.032 143 K HA -0.059 4.260 4.320 -0.002 0.000 0.209 143 K C 1.994 178.417 176.600 -0.296 0.000 1.048 143 K CA 2.100 58.261 56.287 -0.209 0.000 0.927 143 K CB -0.282 32.126 32.500 -0.153 0.000 0.712 143 K HN 0.255 nan 8.250 nan 0.000 0.441 144 M N -0.590 118.960 119.600 -0.083 0.000 2.159 144 M HA -0.071 4.408 4.480 -0.002 0.000 0.263 144 M C 2.205 178.512 176.300 0.012 0.000 1.063 144 M CA 1.838 57.154 55.300 0.025 0.000 1.110 144 M CB -0.608 32.077 32.600 0.142 0.000 1.374 144 M HN 0.434 nan 8.290 nan 0.000 0.411 145 G N 0.204 109.001 108.800 -0.005 0.000 2.418 145 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.217 145 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.217 145 G C 0.993 175.889 174.900 -0.006 0.000 1.158 145 G CA 1.040 46.142 45.100 0.003 0.000 0.771 145 G HN 0.337 nan 8.290 nan 0.000 0.545 146 D N 0.169 120.545 120.400 -0.040 0.000 2.104 146 D HA -0.083 4.556 4.640 -0.002 0.000 0.194 146 D C 2.084 178.429 176.300 0.076 0.000 0.994 146 D CA 1.014 55.005 54.000 -0.015 0.000 0.830 146 D CB -0.550 40.210 40.800 -0.067 0.000 0.959 146 D HN 0.554 nan 8.370 nan 0.000 0.452 147 H N -0.436 118.643 119.070 0.015 0.000 2.319 147 H HA -0.101 4.454 4.556 -0.002 0.000 0.299 147 H C 2.111 177.327 175.328 -0.186 0.000 1.092 147 H CA 0.470 56.515 56.048 -0.004 0.000 1.302 147 H CB -0.023 29.723 29.762 -0.025 0.000 1.373 147 H HN 0.009 nan 8.280 nan 0.000 0.497 148 L N 0.646 121.873 121.223 0.007 0.000 2.043 148 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 148 L C 2.235 179.056 176.870 -0.081 0.000 1.075 148 L CA 1.826 56.626 54.840 -0.066 0.000 0.752 148 L CB -0.757 41.298 42.059 -0.006 0.000 0.891 148 L HN 0.173 nan 8.230 nan 0.000 0.432 149 T N -0.420 114.116 114.554 -0.030 0.000 2.746 149 T HA -0.163 4.185 4.350 -0.002 0.000 0.267 149 T C 1.669 176.348 174.700 -0.034 0.000 1.039 149 T CA 1.875 63.962 62.100 -0.021 0.000 1.142 149 T CB -0.381 68.489 68.868 0.003 0.000 0.866 149 T HN 0.445 nan 8.240 nan 0.000 0.444 150 N N 0.585 119.271 118.700 -0.022 0.000 2.142 150 N HA 0.080 4.818 4.740 -0.002 0.000 0.186 150 N C 1.760 177.174 175.510 -0.160 0.000 1.023 150 N CA 0.792 53.838 53.050 -0.006 0.000 0.852 150 N CB -0.254 38.345 38.487 0.187 0.000 0.998 150 N HN 0.324 nan 8.380 nan 0.000 0.424 151 I N 0.953 121.259 120.570 -0.440 0.000 2.163 151 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 151 I C 2.127 178.120 176.117 -0.207 0.000 1.085 151 I CA 1.324 62.320 61.300 -0.506 0.000 1.347 151 I CB -0.275 37.353 38.000 -0.620 0.000 1.044 151 I HN 0.222 nan 8.210 nan 0.000 0.408 152 Q N 0.451 120.168 119.800 -0.139 0.000 2.124 152 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 152 Q C 2.222 178.198 176.000 -0.041 0.000 0.977 152 Q CA 1.641 57.404 55.803 -0.068 0.000 0.850 152 Q CB -0.257 28.454 28.738 -0.045 0.000 0.901 152 Q HN 0.565 nan 8.270 nan 0.000 0.429 153 R N 0.231 120.710 120.500 -0.035 0.000 2.235 153 R HA -0.047 4.292 4.340 -0.002 0.000 0.213 153 R C 1.492 177.791 176.300 -0.002 0.000 1.059 153 R CA 0.944 57.038 56.100 -0.010 0.000 0.997 153 R CB -0.174 30.127 30.300 0.002 0.000 0.884 153 R HN 0.188 nan 8.270 nan 0.000 0.462 154 L N 0.621 121.837 121.223 -0.012 0.000 2.567 154 L HA 0.087 4.426 4.340 -0.002 0.000 0.225 154 L C 1.858 178.733 176.870 0.009 0.000 1.119 154 L CA -0.200 54.645 54.840 0.009 0.000 0.871 154 L CB 0.320 42.395 42.059 0.027 0.000 1.036 154 L HN 0.016 nan 8.230 nan 0.000 0.459 155 V N 0.076 119.987 119.914 -0.004 0.000 2.223 155 V HA -0.092 4.026 4.120 -0.002 0.000 0.244 155 V C 1.893 177.995 176.094 0.014 0.000 1.045 155 V CA 1.612 63.916 62.300 0.006 0.000 1.000 155 V CB -1.268 30.555 31.823 0.001 0.000 0.635 155 V HN 0.621 nan 8.190 nan 0.000 0.445 156 G N -0.184 108.622 108.800 0.010 0.000 2.594 156 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.297 156 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.297 156 G C 0.613 175.522 174.900 0.014 0.000 1.273 156 G CA 0.519 45.627 45.100 0.013 0.000 0.974 156 G HN 0.975 nan 8.290 nan 0.000 0.552 157 S N 0.515 116.224 115.700 0.015 0.000 2.592 157 S HA 0.442 4.911 4.470 -0.002 0.000 0.243 157 S C 0.162 174.772 174.600 0.017 0.000 1.160 157 S CA 0.307 58.516 58.200 0.015 0.000 1.145 157 S CB -0.241 62.966 63.200 0.012 0.000 0.909 157 S HN 0.506 nan 8.310 nan 0.000 0.487 158 Q N 0.998 120.811 119.800 0.022 0.000 3.122 158 Q HA 0.384 4.722 4.340 -0.002 0.000 0.282 158 Q C 0.778 176.799 176.000 0.035 0.000 0.947 158 Q CA -0.225 55.593 55.803 0.025 0.000 0.812 158 Q CB 1.201 29.954 28.738 0.025 0.000 1.333 158 Q HN 0.436 nan 8.270 nan 0.000 0.430 159 A N 1.142 123.982 122.820 0.034 0.000 1.898 159 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 159 A C 1.980 179.601 177.584 0.061 0.000 1.181 159 A CA 1.961 54.024 52.037 0.043 0.000 0.620 159 A CB -0.621 18.403 19.000 0.040 0.000 0.819 159 A HN 0.647 nan 8.150 nan 0.000 0.442 160 G N 0.000 108.835 108.800 0.057 0.000 2.446 160 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.217 160 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.217 160 G C 1.510 176.466 174.900 0.093 0.000 1.168 160 G CA 1.292 46.433 45.100 0.069 0.000 0.771 160 G HN 0.532 nan 8.290 nan 0.000 0.551 161 L N 1.593 122.859 121.223 0.072 0.000 2.012 161 L HA 0.094 4.432 4.340 -0.002 0.000 0.210 161 L C 2.775 179.732 176.870 0.145 0.000 1.073 161 L CA 2.598 57.497 54.840 0.098 0.000 0.748 161 L CB -1.032 41.064 42.059 0.061 0.000 0.891 161 L HN 0.162 nan 8.230 nan 0.000 0.431 162 G N -1.396 107.466 108.800 0.104 0.000 2.422 162 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.218 162 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.218 162 G C 1.510 176.486 174.900 0.127 0.000 1.146 162 G CA 0.754 45.914 45.100 0.099 0.000 0.769 162 G HN 0.556 nan 8.290 nan 0.000 0.547 163 E N -0.803 119.474 120.200 0.130 0.000 2.072 163 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 163 E C 2.035 178.743 176.600 0.179 0.000 0.985 163 E CA 0.705 57.194 56.400 0.148 0.000 0.801 163 E CB -0.308 29.480 29.700 0.146 0.000 0.750 163 E HN 0.485 nan 8.360 nan 0.000 0.452 164 Y N 1.098 121.431 120.300 0.056 0.000 2.128 164 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 164 Y C 1.888 177.794 175.900 0.010 0.000 1.154 164 Y CA 1.844 59.957 58.100 0.021 0.000 1.149 164 Y CB -0.272 38.192 38.460 0.007 0.000 0.976 164 Y HN 0.042 nan 8.280 nan 0.000 0.505 165 L N -1.400 119.858 121.223 0.057 0.000 2.083 165 L HA -0.201 4.137 4.340 -0.002 0.000 0.209 165 L C 2.332 179.157 176.870 -0.075 0.000 1.083 165 L CA 1.433 56.245 54.840 -0.047 0.000 0.752 165 L CB -0.739 41.363 42.059 0.072 0.000 0.899 165 L HN 0.277 nan 8.230 nan 0.000 0.433 166 F N 0.969 120.844 119.950 -0.125 0.000 2.102 166 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 166 F C 2.674 178.342 175.800 -0.220 0.000 1.105 166 F CA 1.806 59.710 58.000 -0.159 0.000 1.239 166 F CB -0.188 38.723 39.000 -0.148 0.000 0.991 166 F HN 0.071 nan 8.300 nan 0.000 0.474 167 E N 0.393 120.472 120.200 -0.201 0.000 2.110 167 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 167 E C 2.276 178.645 176.600 -0.385 0.000 0.988 167 E CA 0.959 57.170 56.400 -0.317 0.000 0.804 167 E CB -0.097 29.488 29.700 -0.191 0.000 0.745 167 E HN 0.307 nan 8.360 nan 0.000 0.458 168 R N -0.096 120.130 120.500 -0.458 0.000 2.073 168 R HA 0.034 4.373 4.340 -0.002 0.000 0.229 168 R C 2.431 178.668 176.300 -0.104 0.000 1.120 168 R CA 0.719 56.573 56.100 -0.409 0.000 0.967 168 R CB -0.293 29.657 30.300 -0.584 0.000 0.862 168 R HN 0.295 nan 8.270 nan 0.000 0.436 169 L N -0.976 120.114 121.223 -0.221 0.000 2.609 169 L HA 0.127 4.466 4.340 -0.002 0.000 0.230 169 L C 1.547 178.264 176.870 -0.255 0.000 1.087 169 L CA 0.434 55.169 54.840 -0.175 0.000 0.874 169 L CB 0.265 42.249 42.059 -0.125 0.000 1.114 169 L HN 0.047 nan 8.230 nan 0.000 0.488 170 T N -0.310 113.964 114.554 -0.467 0.000 3.071 170 T HA 0.269 4.618 4.350 -0.002 0.000 0.239 170 T C 0.812 175.191 174.700 -0.535 0.000 0.997 170 T CA 0.113 61.867 62.100 -0.576 0.000 1.134 170 T CB 0.333 68.575 68.868 -1.043 0.000 0.928 170 T HN -0.083 nan 8.240 nan 0.000 0.453 171 L N 1.857 122.711 121.223 -0.616 0.000 2.399 171 L HA 0.544 4.883 4.340 -0.002 0.000 0.266 171 L C 0.619 177.380 176.870 -0.182 0.000 1.114 171 L CA -1.001 53.588 54.840 -0.418 0.000 0.804 171 L CB 0.274 42.053 42.059 -0.468 0.000 1.146 171 L HN 0.063 nan 8.230 nan 0.000 0.451 172 K N 2.494 122.825 120.400 -0.116 0.000 2.297 172 K HA 0.365 4.684 4.320 -0.002 0.000 0.286 172 K C -0.434 176.068 176.600 -0.163 0.000 1.053 172 K CA -0.372 55.818 56.287 -0.162 0.000 0.940 172 K CB 0.025 32.469 32.500 -0.093 0.000 1.019 172 K HN 0.880 nan 8.250 nan 0.000 0.475 173 H N 0.000 118.942 119.070 -0.213 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 173 H CA 0.000 55.923 56.048 -0.209 0.000 1.023 173 H CB 0.000 29.663 29.762 -0.166 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496