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 2v2l_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RQLAQQKRQG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TPDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 Q N 3.581 123.370 119.800 -0.019 0.000 2.369 3 Q HA 0.047 4.386 4.340 -0.001 0.000 0.206 3 Q C 1.441 177.424 176.000 -0.028 0.000 0.963 3 Q CA 1.654 57.445 55.803 -0.020 0.000 0.894 3 Q CB -0.505 28.222 28.738 -0.019 0.000 0.965 3 Q HN 0.908 nan 8.270 nan 0.000 0.475 4 I N -3.028 117.518 120.570 -0.039 0.000 4.187 4 I HA 0.285 4.454 4.170 -0.001 0.000 0.326 4 I C 0.911 176.989 176.117 -0.064 0.000 1.302 4 I CA -0.721 60.545 61.300 -0.056 0.000 1.196 4 I CB 0.245 38.201 38.000 -0.074 0.000 1.095 4 I HN -0.110 nan 8.210 nan 0.000 0.411 5 R N 3.054 123.525 120.500 -0.048 0.000 2.522 5 R HA 0.176 4.515 4.340 -0.001 0.000 0.284 5 R C -0.508 175.782 176.300 -0.016 0.000 1.032 5 R CA 0.407 56.486 56.100 -0.034 0.000 1.049 5 R CB 0.402 30.709 30.300 0.012 0.000 0.956 5 R HN 0.512 nan 8.270 nan 0.000 0.422 6 Q N 3.711 123.503 119.800 -0.014 0.000 2.313 6 Q HA 0.068 4.407 4.340 -0.001 0.000 0.255 6 Q C -1.087 174.928 176.000 0.023 0.000 0.944 6 Q CA -0.529 55.272 55.803 -0.003 0.000 0.881 6 Q CB 1.150 29.871 28.738 -0.028 0.000 1.375 6 Q HN 0.810 nan 8.270 nan 0.000 0.422 7 N N 2.153 120.876 118.700 0.039 0.000 2.747 7 N HA -0.259 4.480 4.740 -0.001 0.000 0.249 7 N C -2.145 173.434 175.510 0.115 0.000 1.107 7 N CA 1.053 54.134 53.050 0.052 0.000 0.707 7 N CB -0.962 37.547 38.487 0.037 0.000 1.054 7 N HN 0.583 nan 8.380 nan 0.000 0.555 8 Y N 0.721 120.993 120.300 -0.046 0.000 2.376 8 Y HA 0.470 5.019 4.550 -0.001 0.000 0.326 8 Y C 0.086 175.959 175.900 -0.045 0.000 0.970 8 Y CA -0.789 57.279 58.100 -0.052 0.000 1.248 8 Y CB 0.439 38.857 38.460 -0.071 0.000 1.117 8 Y HN 0.216 nan 8.280 nan 0.000 0.476 9 S N 1.603 117.143 115.700 -0.267 0.000 2.585 9 S HA 0.079 4.548 4.470 -0.001 0.000 0.273 9 S C 1.299 175.706 174.600 -0.322 0.000 1.339 9 S CA 0.054 58.119 58.200 -0.225 0.000 1.028 9 S CB 1.197 64.297 63.200 -0.168 0.000 0.906 9 S HN 0.801 nan 8.310 nan 0.000 0.528 10 T N -0.353 114.088 114.554 -0.188 0.000 2.881 10 T HA -0.120 4.229 4.350 -0.001 0.000 0.270 10 T C 1.203 175.796 174.700 -0.180 0.000 1.068 10 T CA 1.404 63.405 62.100 -0.166 0.000 1.131 10 T CB -0.638 68.174 68.868 -0.093 0.000 0.871 10 T HN 0.690 nan 8.240 nan 0.000 0.479 11 E N 0.935 121.036 120.200 -0.165 0.000 2.051 11 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 11 E C 2.386 178.880 176.600 -0.175 0.000 0.991 11 E CA 0.961 57.278 56.400 -0.138 0.000 0.799 11 E CB -0.621 29.018 29.700 -0.103 0.000 0.748 11 E HN 0.345 nan 8.360 nan 0.000 0.449 12 V N 0.999 120.754 119.914 -0.265 0.000 2.307 12 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 12 V C 2.366 178.254 176.094 -0.343 0.000 1.045 12 V CA 2.013 64.134 62.300 -0.299 0.000 1.024 12 V CB -0.433 31.173 31.823 -0.362 0.000 0.651 12 V HN 0.332 nan 8.190 nan 0.000 0.449 13 E N 0.422 120.307 120.200 -0.525 0.000 2.070 13 E HA -0.295 4.054 4.350 -0.001 0.000 0.197 13 E C 2.200 178.717 176.600 -0.138 0.000 1.004 13 E CA 1.796 58.015 56.400 -0.302 0.000 0.805 13 E CB -0.255 29.306 29.700 -0.233 0.000 0.744 13 E HN 0.554 nan 8.360 nan 0.000 0.451 14 A N 1.207 123.946 122.820 -0.134 0.000 1.877 14 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 14 A C 2.450 179.990 177.584 -0.073 0.000 1.186 14 A CA 2.060 54.044 52.037 -0.088 0.000 0.620 14 A CB -0.922 18.033 19.000 -0.075 0.000 0.822 14 A HN 0.453 nan 8.150 nan 0.000 0.443 15 A N -0.664 122.109 122.820 -0.078 0.000 1.933 15 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 15 A C 2.229 179.789 177.584 -0.040 0.000 1.175 15 A CA 1.809 53.816 52.037 -0.050 0.000 0.628 15 A CB -0.895 18.076 19.000 -0.049 0.000 0.814 15 A HN 0.392 nan 8.150 nan 0.000 0.444 16 V N 0.900 120.782 119.914 -0.053 0.000 2.343 16 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 16 V C 2.317 178.382 176.094 -0.050 0.000 1.051 16 V CA 2.092 64.366 62.300 -0.043 0.000 1.036 16 V CB -0.927 30.887 31.823 -0.016 0.000 0.654 16 V HN 0.555 nan 8.190 nan 0.000 0.451 17 N N 0.267 118.926 118.700 -0.069 0.000 2.104 17 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 17 N C 1.970 177.452 175.510 -0.047 0.000 1.024 17 N CA 1.401 54.391 53.050 -0.100 0.000 0.853 17 N CB -0.344 38.066 38.487 -0.127 0.000 1.008 17 N HN 0.481 nan 8.380 nan 0.000 0.424 18 R N 0.252 120.739 120.500 -0.022 0.000 2.081 18 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 18 R C 2.086 178.417 176.300 0.053 0.000 1.131 18 R CA 0.748 56.857 56.100 0.014 0.000 0.960 18 R CB -0.532 29.773 30.300 0.009 0.000 0.856 18 R HN 0.135 nan 8.270 nan 0.000 0.436 19 L N 0.823 122.076 121.223 0.051 0.000 2.083 19 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 19 L C 2.121 179.098 176.870 0.178 0.000 1.083 19 L CA 1.353 56.262 54.840 0.115 0.000 0.752 19 L CB -0.199 41.890 42.059 0.051 0.000 0.899 19 L HN -0.088 nan 8.230 nan 0.000 0.433 20 V N 0.120 120.088 119.914 0.089 0.000 2.287 20 V HA -0.353 3.767 4.120 -0.001 0.000 0.248 20 V C 2.507 178.718 176.094 0.196 0.000 1.053 20 V CA 2.162 64.537 62.300 0.126 0.000 1.027 20 V CB -0.925 30.927 31.823 0.050 0.000 0.646 20 V HN 0.641 nan 8.190 nan 0.000 0.447 21 N N 0.105 118.893 118.700 0.146 0.000 2.104 21 N HA -0.161 4.579 4.740 -0.001 0.000 0.190 21 N C 1.918 177.520 175.510 0.153 0.000 1.024 21 N CA 1.665 54.804 53.050 0.149 0.000 0.853 21 N CB -0.114 38.436 38.487 0.105 0.000 1.008 21 N HN 0.434 nan 8.380 nan 0.000 0.424 22 L N -0.166 121.149 121.223 0.153 0.000 2.046 22 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 22 L C 2.250 179.184 176.870 0.107 0.000 1.077 22 L CA 1.220 56.130 54.840 0.117 0.000 0.747 22 L CB -0.586 41.539 42.059 0.110 0.000 0.896 22 L HN 0.196 nan 8.230 nan 0.000 0.432 23 Y N -0.158 120.202 120.300 0.100 0.000 2.145 23 Y HA -0.235 4.314 4.550 -0.002 0.000 0.286 23 Y C 2.403 178.382 175.900 0.131 0.000 1.145 23 Y CA 1.388 59.565 58.100 0.130 0.000 1.148 23 Y CB -0.322 38.233 38.460 0.160 0.000 0.981 23 Y HN 0.044 nan 8.280 nan 0.000 0.507 24 L N -0.687 120.696 121.223 0.267 0.000 2.083 24 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 24 L C 2.599 179.564 176.870 0.158 0.000 1.083 24 L CA 1.367 56.320 54.840 0.189 0.000 0.752 24 L CB -0.449 41.708 42.059 0.163 0.000 0.899 24 L HN 0.116 nan 8.230 nan 0.000 0.433 25 R N 0.239 120.827 120.500 0.146 0.000 2.096 25 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 25 R C 2.341 178.690 176.300 0.082 0.000 1.127 25 R CA 1.339 57.528 56.100 0.148 0.000 0.968 25 R CB -0.182 30.183 30.300 0.108 0.000 0.861 25 R HN 0.340 nan 8.270 nan 0.000 0.440 26 A N -0.199 122.623 122.820 0.004 0.000 1.902 26 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 26 A C 2.157 179.723 177.584 -0.030 0.000 1.181 26 A CA 1.823 53.785 52.037 -0.125 0.000 0.623 26 A CB -0.842 18.064 19.000 -0.157 0.000 0.818 26 A HN 0.439 nan 8.150 nan 0.000 0.443 27 S N -1.903 113.884 115.700 0.144 0.000 2.370 27 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 27 S C 1.946 176.695 174.600 0.248 0.000 1.033 27 S CA 1.744 60.083 58.200 0.230 0.000 1.011 27 S CB -0.532 62.790 63.200 0.202 0.000 0.852 27 S HN 0.605 nan 8.310 nan 0.000 0.457 28 Y N 2.387 122.724 120.300 0.061 0.000 2.181 28 Y HA -0.069 4.481 4.550 -0.002 0.000 0.288 28 Y C 2.697 178.613 175.900 0.028 0.000 1.146 28 Y CA 1.784 59.920 58.100 0.060 0.000 1.164 28 Y CB -1.259 37.233 38.460 0.053 0.000 0.982 28 Y HN 0.275 nan 8.280 nan 0.000 0.515 29 T N -0.113 114.440 114.554 -0.002 0.000 2.684 29 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 29 T C 1.635 176.139 174.700 -0.328 0.000 1.036 29 T CA 1.963 63.925 62.100 -0.230 0.000 1.148 29 T CB -0.612 68.033 68.868 -0.371 0.000 0.863 29 T HN 0.302 nan 8.240 nan 0.000 0.436 30 Y N 0.744 120.965 120.300 -0.132 0.000 2.242 30 Y HA 0.062 4.611 4.550 -0.001 0.000 0.291 30 Y C 2.131 178.019 175.900 -0.020 0.000 1.137 30 Y CA -0.211 57.803 58.100 -0.143 0.000 1.181 30 Y CB -0.910 37.526 38.460 -0.039 0.000 0.989 30 Y HN 0.098 nan 8.280 nan 0.000 0.527 31 L N -0.777 120.595 121.223 0.248 0.000 2.012 31 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 31 L C 2.631 179.709 176.870 0.347 0.000 1.073 31 L CA 2.206 57.240 54.840 0.324 0.000 0.748 31 L CB -1.102 41.189 42.059 0.386 0.000 0.891 31 L HN 0.196 nan 8.230 nan 0.000 0.431 32 S N -1.221 114.601 115.700 0.203 0.000 2.368 32 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 32 S C 2.065 176.786 174.600 0.202 0.000 1.029 32 S CA 1.421 59.768 58.200 0.245 0.000 0.988 32 S CB -0.388 62.957 63.200 0.243 0.000 0.838 32 S HN 0.451 nan 8.310 nan 0.000 0.462 33 L N 0.918 121.997 121.223 -0.240 0.000 2.012 33 L HA -0.044 4.295 4.340 -0.001 0.000 0.210 33 L C 2.816 179.815 176.870 0.215 0.000 1.073 33 L CA 1.435 55.997 54.840 -0.464 0.000 0.748 33 L CB -1.048 40.353 42.059 -1.097 0.000 0.891 33 L HN 0.494 nan 8.230 nan 0.000 0.431 34 G N -0.639 108.301 108.800 0.233 0.000 2.459 34 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 34 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 34 G C 1.343 176.325 174.900 0.136 0.000 1.183 34 G CA 0.700 45.937 45.100 0.228 0.000 0.776 34 G HN 0.230 nan 8.290 nan 0.000 0.552 35 F N -0.646 119.457 119.950 0.256 0.000 2.325 35 F HA 0.094 4.620 4.527 -0.001 0.000 0.299 35 F C 2.245 178.174 175.800 0.214 0.000 1.090 35 F CA 0.544 58.671 58.000 0.213 0.000 1.392 35 F CB -0.419 38.683 39.000 0.171 0.000 1.053 35 F HN 0.236 nan 8.300 nan 0.000 0.521 36 Y N -0.355 120.114 120.300 0.281 0.000 2.165 36 Y HA -0.277 4.272 4.550 -0.002 0.000 0.286 36 Y C 1.836 177.719 175.900 -0.028 0.000 1.155 36 Y CA 1.589 59.762 58.100 0.121 0.000 1.164 36 Y CB -0.795 37.766 38.460 0.168 0.000 0.978 36 Y HN 0.003 nan 8.280 nan 0.000 0.513 37 F N 0.088 120.146 119.950 0.180 0.000 2.604 37 F HA -0.022 4.505 4.527 -0.001 0.000 0.298 37 F C 1.925 177.737 175.800 0.020 0.000 1.131 37 F CA 1.414 59.457 58.000 0.073 0.000 1.457 37 F CB -0.372 38.771 39.000 0.238 0.000 1.095 37 F HN 0.146 nan 8.300 nan 0.000 0.574 38 D N -0.116 120.375 120.400 0.151 0.000 2.347 38 D HA -0.033 4.606 4.640 -0.001 0.000 0.213 38 D C 0.772 177.116 176.300 0.075 0.000 0.985 38 D CA 0.139 54.204 54.000 0.109 0.000 0.879 38 D CB 0.134 40.998 40.800 0.107 0.000 0.919 38 D HN 0.018 nan 8.370 nan 0.000 0.526 39 R N 0.418 120.917 120.500 -0.002 0.000 2.640 39 R HA 0.026 4.365 4.340 -0.001 0.000 0.270 39 R C 1.070 177.350 176.300 -0.034 0.000 1.024 39 R CA 0.694 56.770 56.100 -0.040 0.000 1.085 39 R CB 0.404 30.606 30.300 -0.163 0.000 0.963 39 R HN 0.340 nan 8.270 nan 0.000 0.426 40 D N 0.855 121.251 120.400 -0.006 0.000 2.218 40 D HA -0.193 4.447 4.640 -0.001 0.000 0.204 40 D C 0.665 176.958 176.300 -0.013 0.000 0.976 40 D CA 1.245 55.246 54.000 0.003 0.000 0.853 40 D CB 0.082 40.890 40.800 0.012 0.000 0.939 40 D HN 0.614 nan 8.370 nan 0.000 0.481 41 D N -0.139 120.237 120.400 -0.041 0.000 2.342 41 D HA -0.002 4.637 4.640 -0.001 0.000 0.221 41 D C 1.226 177.479 176.300 -0.079 0.000 1.101 41 D CA -0.126 53.847 54.000 -0.045 0.000 0.837 41 D CB 0.561 41.340 40.800 -0.036 0.000 0.938 41 D HN 0.364 nan 8.370 nan 0.000 0.508 42 V N -0.033 119.813 119.914 -0.112 0.000 3.278 42 V HA 0.422 4.541 4.120 -0.001 0.000 0.215 42 V C 0.920 177.021 176.094 0.011 0.000 1.287 42 V CA 0.296 62.511 62.300 -0.143 0.000 1.302 42 V CB -0.536 30.991 31.823 -0.494 0.000 1.228 42 V HN 0.301 nan 8.190 nan 0.000 0.523 43 A N 0.916 123.751 122.820 0.026 0.000 2.667 43 A HA -0.188 4.131 4.320 -0.001 0.000 0.298 43 A C -0.193 177.477 177.584 0.143 0.000 1.483 43 A CA 0.824 52.911 52.037 0.082 0.000 0.738 43 A CB -2.100 16.937 19.000 0.061 0.000 1.067 43 A HN 0.491 nan 8.150 nan 0.000 0.451 44 L N -0.100 121.250 121.223 0.213 0.000 2.384 44 L HA 0.349 4.688 4.340 -0.001 0.000 0.261 44 L C 1.290 178.241 176.870 0.135 0.000 1.024 44 L CA 0.105 55.061 54.840 0.194 0.000 0.899 44 L CB 1.185 43.404 42.059 0.266 0.000 1.243 44 L HN 0.654 nan 8.230 nan 0.000 0.449 45 E N 2.274 122.517 120.200 0.072 0.000 2.110 45 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 45 E C 1.945 178.558 176.600 0.022 0.000 0.988 45 E CA 1.518 57.946 56.400 0.048 0.000 0.804 45 E CB 0.206 29.915 29.700 0.014 0.000 0.745 45 E HN 0.807 nan 8.360 nan 0.000 0.458 46 G N 0.223 108.998 108.800 -0.040 0.000 2.432 46 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 46 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 46 G C 1.590 176.437 174.900 -0.089 0.000 1.135 46 G CA 0.956 46.009 45.100 -0.079 0.000 0.767 46 G HN 0.237 nan 8.290 nan 0.000 0.550 47 V N 0.321 120.152 119.914 -0.140 0.000 2.379 47 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 47 V C 2.950 178.993 176.094 -0.084 0.000 1.044 47 V CA 1.455 63.575 62.300 -0.300 0.000 1.036 47 V CB -0.738 30.701 31.823 -0.640 0.000 0.664 47 V HN 0.598 nan 8.190 nan 0.000 0.453 48 C N 0.416 119.780 119.300 0.107 0.000 2.393 48 C HA -0.284 4.175 4.460 -0.001 0.000 0.276 48 C C 2.844 177.890 174.990 0.093 0.000 1.215 48 C CA 2.037 61.167 59.018 0.187 0.000 1.743 48 C CB -1.082 26.743 27.740 0.142 0.000 2.044 48 C HN 0.785 nan 8.230 nan 0.000 0.464 49 H N -1.008 118.048 119.070 -0.024 0.000 2.353 49 H HA -0.155 4.400 4.556 -0.002 0.000 0.300 49 H C 1.915 177.206 175.328 -0.062 0.000 1.090 49 H CA 2.475 58.493 56.048 -0.049 0.000 1.327 49 H CB -0.749 28.980 29.762 -0.054 0.000 1.383 49 H HN 0.594 nan 8.280 nan 0.000 0.508 50 F N -0.105 119.674 119.950 -0.286 0.000 2.095 50 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 50 F C 1.567 177.084 175.800 -0.473 0.000 1.104 50 F CA 1.551 59.283 58.000 -0.445 0.000 1.232 50 F CB -0.599 38.051 39.000 -0.583 0.000 0.987 50 F HN 0.152 nan 8.300 nan 0.000 0.475 51 F N 0.494 120.332 119.950 -0.187 0.000 2.234 51 F HA 0.038 4.564 4.527 -0.001 0.000 0.296 51 F C 2.487 178.112 175.800 -0.292 0.000 1.089 51 F CA 1.035 58.855 58.000 -0.301 0.000 1.343 51 F CB -0.977 38.019 39.000 -0.006 0.000 1.040 51 F HN -0.167 nan 8.300 nan 0.000 0.498 52 R N -0.009 120.457 120.500 -0.056 0.000 2.105 52 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 52 R C 2.119 178.304 176.300 -0.192 0.000 1.135 52 R CA 1.178 57.218 56.100 -0.101 0.000 0.967 52 R CB -0.421 29.801 30.300 -0.129 0.000 0.861 52 R HN 0.300 nan 8.270 nan 0.000 0.442 53 Q N 0.595 120.173 119.800 -0.369 0.000 2.119 53 Q HA -0.066 4.273 4.340 -0.001 0.000 0.201 53 Q C 2.287 178.083 176.000 -0.339 0.000 0.972 53 Q CA 1.105 56.686 55.803 -0.368 0.000 0.847 53 Q CB -0.138 28.307 28.738 -0.489 0.000 0.903 53 Q HN 0.402 nan 8.270 nan 0.000 0.433 54 L N 0.120 121.042 121.223 -0.501 0.000 2.083 54 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 54 L C 2.453 179.165 176.870 -0.264 0.000 1.083 54 L CA 0.964 55.455 54.840 -0.582 0.000 0.752 54 L CB -0.686 40.608 42.059 -1.275 0.000 0.899 54 L HN 0.106 nan 8.230 nan 0.000 0.433 55 A N -0.122 122.642 122.820 -0.093 0.000 1.883 55 A HA -0.310 4.009 4.320 -0.001 0.000 0.217 55 A C 2.297 179.931 177.584 0.083 0.000 1.186 55 A CA 2.087 54.202 52.037 0.129 0.000 0.624 55 A CB -0.640 18.456 19.000 0.160 0.000 0.822 55 A HN 0.522 nan 8.150 nan 0.000 0.444 56 Q N -0.707 119.099 119.800 0.010 0.000 2.084 56 Q HA -0.264 4.075 4.340 -0.001 0.000 0.202 56 Q C 2.195 178.208 176.000 0.020 0.000 0.978 56 Q CA 1.872 57.683 55.803 0.014 0.000 0.844 56 Q CB -0.219 28.504 28.738 -0.024 0.000 0.898 56 Q HN 0.784 nan 8.270 nan 0.000 0.426 57 Q N -0.219 119.569 119.800 -0.021 0.000 2.084 57 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 57 Q C 2.116 178.184 176.000 0.114 0.000 0.978 57 Q CA 1.396 57.200 55.803 0.002 0.000 0.844 57 Q CB 0.093 28.793 28.738 -0.064 0.000 0.898 57 Q HN 0.170 nan 8.270 nan 0.000 0.426 58 K N 0.520 121.020 120.400 0.166 0.000 2.097 58 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 58 K C 1.891 178.694 176.600 0.339 0.000 1.050 58 K CA 1.025 57.506 56.287 0.324 0.000 0.938 58 K CB -0.318 32.345 32.500 0.271 0.000 0.718 58 K HN 0.188 nan 8.250 nan 0.000 0.442 59 R N 1.444 122.072 120.500 0.213 0.000 2.081 59 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 59 R C 2.140 178.531 176.300 0.151 0.000 1.131 59 R CA 1.496 57.700 56.100 0.174 0.000 0.960 59 R CB -0.025 30.346 30.300 0.118 0.000 0.856 59 R HN 0.260 nan 8.270 nan 0.000 0.436 60 Q N -0.726 119.143 119.800 0.114 0.000 2.135 60 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 60 Q C 2.079 178.127 176.000 0.081 0.000 0.981 60 Q CA 1.506 57.350 55.803 0.069 0.000 0.856 60 Q CB -0.236 28.514 28.738 0.020 0.000 0.902 60 Q HN 0.568 nan 8.270 nan 0.000 0.425 61 G N 0.865 109.745 108.800 0.134 0.000 2.446 61 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 61 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 61 G C 1.513 176.482 174.900 0.115 0.000 1.168 61 G CA 0.960 46.144 45.100 0.139 0.000 0.771 61 G HN 0.436 nan 8.290 nan 0.000 0.551 62 A N 0.935 123.843 122.820 0.147 0.000 1.892 62 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 62 A C 2.178 179.846 177.584 0.140 0.000 1.188 62 A CA 2.120 54.242 52.037 0.143 0.000 0.631 62 A CB -0.502 18.637 19.000 0.231 0.000 0.822 62 A HN 0.480 nan 8.150 nan 0.000 0.447 63 E N -1.099 119.182 120.200 0.136 0.000 2.153 63 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 63 E C 2.294 178.965 176.600 0.119 0.000 0.988 63 E CA 1.039 57.508 56.400 0.116 0.000 0.811 63 E CB -0.132 29.619 29.700 0.085 0.000 0.746 63 E HN 0.591 nan 8.360 nan 0.000 0.466 64 R N 0.619 121.209 120.500 0.150 0.000 2.075 64 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 64 R C 2.275 178.783 176.300 0.347 0.000 1.126 64 R CA 0.808 57.044 56.100 0.226 0.000 0.963 64 R CB -0.097 30.327 30.300 0.207 0.000 0.858 64 R HN 0.148 nan 8.270 nan 0.000 0.435 65 L N 0.460 121.866 121.223 0.305 0.000 2.046 65 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 65 L C 2.321 179.204 176.870 0.022 0.000 1.077 65 L CA 1.239 56.162 54.840 0.139 0.000 0.747 65 L CB -0.306 41.747 42.059 -0.011 0.000 0.896 65 L HN 0.262 nan 8.230 nan 0.000 0.432 66 L N -0.419 120.837 121.223 0.055 0.000 2.056 66 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 66 L C 2.680 179.556 176.870 0.011 0.000 1.078 66 L CA 1.212 56.072 54.840 0.033 0.000 0.749 66 L CB -0.439 41.685 42.059 0.108 0.000 0.901 66 L HN 0.238 nan 8.230 nan 0.000 0.433 67 K N 0.051 120.472 120.400 0.034 0.000 2.032 67 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 67 K C 2.292 178.860 176.600 -0.052 0.000 1.048 67 K CA 1.503 57.797 56.287 0.012 0.000 0.927 67 K CB -0.104 32.424 32.500 0.046 0.000 0.712 67 K HN 0.129 nan 8.250 nan 0.000 0.441 68 M N 1.175 120.714 119.600 -0.101 0.000 2.086 68 M HA -0.210 4.269 4.480 -0.001 0.000 0.261 68 M C 2.156 178.280 176.300 -0.292 0.000 1.067 68 M CA 1.850 56.981 55.300 -0.281 0.000 1.116 68 M CB -0.508 31.643 32.600 -0.749 0.000 1.348 68 M HN 0.239 nan 8.290 nan 0.000 0.407 69 Q N 1.121 120.797 119.800 -0.207 0.000 2.062 69 Q HA -0.225 4.114 4.340 -0.001 0.000 0.209 69 Q C 1.580 177.469 176.000 -0.185 0.000 0.996 69 Q CA 2.682 58.391 55.803 -0.156 0.000 0.859 69 Q CB -0.395 28.301 28.738 -0.070 0.000 0.920 69 Q HN 0.543 nan 8.270 nan 0.000 0.415 70 N N -0.243 118.381 118.700 -0.126 0.000 2.166 70 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 70 N C 1.646 177.066 175.510 -0.150 0.000 1.019 70 N CA 1.392 54.378 53.050 -0.107 0.000 0.856 70 N CB -0.210 38.245 38.487 -0.054 0.000 0.993 70 N HN 0.443 nan 8.380 nan 0.000 0.426 71 Q N -0.044 119.651 119.800 -0.175 0.000 2.135 71 Q HA -0.016 4.323 4.340 -0.001 0.000 0.204 71 Q C 1.306 177.128 176.000 -0.297 0.000 0.981 71 Q CA 0.968 56.654 55.803 -0.195 0.000 0.856 71 Q CB 0.091 28.730 28.738 -0.165 0.000 0.902 71 Q HN 0.203 nan 8.270 nan 0.000 0.425 72 R N -1.031 119.198 120.500 -0.450 0.000 2.297 72 R HA 0.080 4.419 4.340 -0.001 0.000 0.197 72 R C 1.134 177.153 176.300 -0.469 0.000 0.943 72 R CA 0.812 56.520 56.100 -0.654 0.000 1.038 72 R CB 0.460 29.930 30.300 -1.384 0.000 0.957 72 R HN 0.444 nan 8.270 nan 0.000 0.484 73 G N 0.084 108.713 108.800 -0.285 0.000 2.141 73 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.242 73 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.242 73 G C 0.519 175.392 174.900 -0.045 0.000 0.982 73 G CA 0.084 45.104 45.100 -0.134 0.000 0.662 73 G HN 0.595 nan 8.290 nan 0.000 0.527 74 G N -0.898 107.878 108.800 -0.039 0.000 2.616 74 G HA2 0.573 4.532 3.960 -0.001 0.000 0.268 74 G HA3 0.573 4.532 3.960 -0.001 0.000 0.268 74 G C -0.161 174.754 174.900 0.026 0.000 1.213 74 G CA -0.610 44.569 45.100 0.131 0.000 0.926 74 G HN 0.293 nan 8.290 nan 0.000 0.523 75 R N -0.106 120.405 120.500 0.018 0.000 2.409 75 R HA 0.494 4.833 4.340 -0.001 0.000 0.313 75 R C 0.107 176.363 176.300 -0.073 0.000 0.953 75 R CA -0.782 55.304 56.100 -0.023 0.000 0.849 75 R CB 1.174 31.465 30.300 -0.015 0.000 1.171 75 R HN 0.656 nan 8.270 nan 0.000 0.458 76 A N 4.748 127.501 122.820 -0.112 0.000 2.520 76 A HA 0.343 4.663 4.320 -0.001 0.000 0.245 76 A C -0.169 177.211 177.584 -0.340 0.000 1.072 76 A CA 0.243 52.112 52.037 -0.280 0.000 0.761 76 A CB 0.151 18.976 19.000 -0.291 0.000 1.004 76 A HN 0.630 nan 8.150 nan 0.000 0.499 77 L N 2.362 123.303 121.223 -0.470 0.000 2.438 77 L HA 0.529 4.869 4.340 -0.001 0.000 0.270 77 L C -1.259 175.345 176.870 -0.443 0.000 0.972 77 L CA -0.333 54.321 54.840 -0.310 0.000 0.831 77 L CB 1.891 43.870 42.059 -0.132 0.000 1.273 77 L HN 0.676 nan 8.230 nan 0.000 0.405 78 F N 1.480 121.439 119.950 0.014 0.000 2.450 78 F HA 0.559 5.085 4.527 -0.002 0.000 0.332 78 F C 0.408 176.217 175.800 0.016 0.000 1.093 78 F CA -0.515 57.495 58.000 0.017 0.000 1.003 78 F CB 1.630 40.637 39.000 0.013 0.000 1.151 78 F HN 0.358 nan 8.300 nan 0.000 0.474 79 Q N 0.808 120.726 119.800 0.197 0.000 2.418 79 Q HA 0.294 4.633 4.340 -0.001 0.000 0.276 79 Q C -1.075 174.994 176.000 0.115 0.000 1.081 79 Q CA -0.985 54.891 55.803 0.122 0.000 0.864 79 Q CB 1.474 30.259 28.738 0.078 0.000 1.384 79 Q HN 0.508 nan 8.270 nan 0.000 0.467 80 D N 1.029 121.477 120.400 0.081 0.000 2.506 80 D HA 0.046 4.685 4.640 -0.001 0.000 0.234 80 D C -0.166 176.183 176.300 0.081 0.000 1.143 80 D CA 0.566 54.607 54.000 0.069 0.000 0.871 80 D CB 0.504 41.338 40.800 0.058 0.000 1.190 80 D HN 0.212 nan 8.370 nan 0.000 0.459 81 L N 2.853 124.123 121.223 0.077 0.000 2.255 81 L HA 0.118 4.457 4.340 -0.001 0.000 0.289 81 L C 0.636 177.605 176.870 0.166 0.000 1.046 81 L CA -0.816 54.090 54.840 0.110 0.000 0.816 81 L CB 0.799 42.897 42.059 0.064 0.000 1.197 81 L HN 0.083 nan 8.230 nan 0.000 0.427 82 Q N 3.670 123.560 119.800 0.149 0.000 2.364 82 Q HA 0.073 4.412 4.340 -0.001 0.000 0.267 82 Q C -0.039 176.065 176.000 0.173 0.000 0.999 82 Q CA -0.017 55.864 55.803 0.130 0.000 0.886 82 Q CB 1.078 29.864 28.738 0.079 0.000 1.243 82 Q HN 0.502 nan 8.270 nan 0.000 0.415 83 K N 2.034 122.503 120.400 0.114 0.000 2.336 83 K HA 0.269 4.588 4.320 -0.001 0.000 0.262 83 K C -2.249 174.302 176.600 -0.082 0.000 0.992 83 K CA -1.280 54.997 56.287 -0.016 0.000 0.927 83 K CB -0.428 32.048 32.500 -0.041 0.000 0.956 83 K HN 0.171 nan 8.250 nan 0.000 0.495 84 P HA -0.072 nan 4.420 nan 0.000 0.269 84 P C 0.286 177.565 177.300 -0.034 0.000 1.217 84 P CA -0.243 62.833 63.100 -0.040 0.000 0.783 84 P CB 0.760 32.498 31.700 0.062 0.000 0.898 85 S N -0.251 115.459 115.700 0.018 0.000 2.481 85 S HA -0.065 4.404 4.470 -0.001 0.000 0.231 85 S C 0.481 174.924 174.600 -0.262 0.000 0.996 85 S CA 0.602 58.757 58.200 -0.075 0.000 0.942 85 S CB -0.410 62.785 63.200 -0.008 0.000 0.768 85 S HN 0.533 nan 8.310 nan 0.000 0.520 86 Q N -0.310 119.164 119.800 -0.543 0.000 2.389 86 Q HA 0.397 4.736 4.340 -0.001 0.000 0.277 86 Q C -0.785 174.704 176.000 -0.852 0.000 1.082 86 Q CA -0.738 54.520 55.803 -0.910 0.000 0.810 86 Q CB 1.980 29.747 28.738 -1.618 0.000 1.374 86 Q HN 0.054 nan 8.270 nan 0.000 0.422 87 D N 0.638 120.666 120.400 -0.619 0.000 2.301 87 D HA 0.034 4.673 4.640 -0.001 0.000 0.206 87 D C -0.425 175.581 176.300 -0.489 0.000 0.979 87 D CA 1.001 54.752 54.000 -0.415 0.000 0.874 87 D CB 0.759 41.423 40.800 -0.227 0.000 0.968 87 D HN 0.411 nan 8.370 nan 0.000 0.510 88 E N -0.905 118.855 120.200 -0.734 0.000 2.293 88 E HA 0.259 4.608 4.350 -0.001 0.000 0.270 88 E C -0.537 175.388 176.600 -1.124 0.000 0.879 88 E CA -0.579 55.374 56.400 -0.745 0.000 0.756 88 E CB 1.850 31.376 29.700 -0.290 0.000 1.208 88 E HN 0.023 nan 8.360 nan 0.000 0.428 89 W N 1.750 122.255 121.300 -1.326 0.000 2.846 89 W HA 0.321 4.981 4.660 -0.001 0.000 0.391 89 W C 1.020 177.284 176.519 -0.425 0.000 1.011 89 W CA 0.239 57.110 57.345 -0.790 0.000 1.832 89 W CB 0.985 30.021 29.460 -0.707 0.000 1.151 89 W HN 0.969 nan 8.180 nan 0.000 0.582 90 G N 1.181 109.876 108.800 -0.175 0.000 2.528 90 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.262 90 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.262 90 G C 0.348 175.422 174.900 0.290 0.000 1.200 90 G CA 0.368 45.532 45.100 0.107 0.000 0.951 90 G HN 0.270 nan 8.290 nan 0.000 0.566 91 T N -3.302 111.419 114.554 0.278 0.000 2.897 91 T HA 0.621 4.970 4.350 -0.001 0.000 0.278 91 T C 1.586 176.558 174.700 0.453 0.000 0.981 91 T CA 0.918 63.220 62.100 0.335 0.000 0.973 91 T CB 1.216 70.205 68.868 0.201 0.000 1.092 91 T HN 0.991 nan 8.240 nan 0.000 0.543 92 T N 2.391 117.191 114.554 0.411 0.000 2.665 92 T HA -0.039 4.310 4.350 -0.001 0.000 0.268 92 T C -0.725 174.068 174.700 0.156 0.000 1.035 92 T CA 1.781 64.038 62.100 0.263 0.000 1.151 92 T CB -1.381 67.528 68.868 0.068 0.000 0.862 92 T HN 0.639 nan 8.240 nan 0.000 0.438 93 P HA -0.063 nan 4.420 nan 0.000 0.216 93 P C 0.940 178.308 177.300 0.114 0.000 1.150 93 P CA 1.155 64.280 63.100 0.042 0.000 0.837 93 P CB -0.102 31.602 31.700 0.006 0.000 0.786 94 D N 0.101 120.599 120.400 0.163 0.000 2.104 94 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 94 D C 2.115 178.553 176.300 0.230 0.000 0.994 94 D CA 1.735 55.839 54.000 0.173 0.000 0.830 94 D CB -0.724 40.182 40.800 0.176 0.000 0.959 94 D HN 0.106 nan 8.370 nan 0.000 0.452 95 A N 0.614 123.630 122.820 0.326 0.000 1.898 95 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 95 A C 2.162 179.941 177.584 0.326 0.000 1.181 95 A CA 1.598 53.842 52.037 0.345 0.000 0.620 95 A CB -0.486 18.874 19.000 0.599 0.000 0.819 95 A HN 0.138 nan 8.150 nan 0.000 0.442 96 M N -0.084 119.716 119.600 0.334 0.000 2.175 96 M HA -0.061 4.418 4.480 -0.001 0.000 0.264 96 M C 1.801 178.227 176.300 0.210 0.000 1.063 96 M CA 1.683 57.164 55.300 0.302 0.000 1.119 96 M CB -0.392 32.288 32.600 0.132 0.000 1.377 96 M HN 0.373 nan 8.290 nan 0.000 0.415 97 K N -0.581 119.909 120.400 0.151 0.000 2.057 97 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 97 K C 1.981 178.653 176.600 0.119 0.000 1.049 97 K CA 1.448 57.803 56.287 0.114 0.000 0.931 97 K CB -0.436 32.118 32.500 0.089 0.000 0.714 97 K HN 0.430 nan 8.250 nan 0.000 0.440 98 A N 1.452 124.353 122.820 0.136 0.000 1.902 98 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 98 A C 2.362 179.987 177.584 0.069 0.000 1.181 98 A CA 1.857 53.961 52.037 0.111 0.000 0.623 98 A CB -0.700 18.405 19.000 0.174 0.000 0.818 98 A HN 0.342 nan 8.150 nan 0.000 0.443 99 A N -0.074 122.826 122.820 0.134 0.000 1.902 99 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 99 A C 2.115 179.821 177.584 0.202 0.000 1.181 99 A CA 1.525 53.706 52.037 0.241 0.000 0.623 99 A CB -0.582 18.768 19.000 0.584 0.000 0.818 99 A HN 0.504 nan 8.150 nan 0.000 0.443 100 I N -0.540 120.133 120.570 0.171 0.000 2.252 100 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 100 I C 2.352 178.518 176.117 0.082 0.000 1.102 100 I CA 0.974 62.348 61.300 0.123 0.000 1.385 100 I CB -0.366 37.694 38.000 0.100 0.000 1.064 100 I HN 0.148 nan 8.210 nan 0.000 0.414 101 V N 0.892 120.847 119.914 0.068 0.000 2.252 101 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 101 V C 2.460 178.569 176.094 0.025 0.000 1.056 101 V CA 1.976 64.302 62.300 0.043 0.000 1.022 101 V CB -0.652 31.196 31.823 0.042 0.000 0.641 101 V HN 0.365 nan 8.190 nan 0.000 0.445 102 L N 0.240 121.469 121.223 0.010 0.000 2.012 102 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 102 L C 2.513 179.375 176.870 -0.012 0.000 1.073 102 L CA 2.022 56.840 54.840 -0.037 0.000 0.748 102 L CB -0.929 41.049 42.059 -0.135 0.000 0.891 102 L HN 0.311 nan 8.230 nan 0.000 0.431 103 E N -0.008 120.217 120.200 0.043 0.000 2.106 103 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 103 E C 2.204 178.826 176.600 0.037 0.000 0.984 103 E CA 1.174 57.604 56.400 0.051 0.000 0.806 103 E CB -0.213 29.544 29.700 0.096 0.000 0.750 103 E HN 0.572 nan 8.360 nan 0.000 0.458 104 K N 0.855 121.278 120.400 0.039 0.000 2.147 104 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 104 K C 2.359 178.975 176.600 0.026 0.000 1.049 104 K CA 1.407 57.715 56.287 0.034 0.000 0.936 104 K CB -0.131 32.389 32.500 0.033 0.000 0.722 104 K HN 0.094 nan 8.250 nan 0.000 0.446 105 S N 1.194 116.903 115.700 0.015 0.000 2.383 105 S HA -0.101 4.368 4.470 -0.001 0.000 0.227 105 S C 2.028 176.634 174.600 0.010 0.000 1.026 105 S CA 0.789 58.994 58.200 0.009 0.000 0.981 105 S CB -0.492 62.708 63.200 -0.001 0.000 0.818 105 S HN 0.179 nan 8.310 nan 0.000 0.472 106 L N 1.522 122.737 121.223 -0.012 0.000 2.027 106 L HA -0.075 4.264 4.340 -0.001 0.000 0.206 106 L C 2.913 179.823 176.870 0.068 0.000 1.074 106 L CA 1.601 56.429 54.840 -0.019 0.000 0.745 106 L CB -0.858 41.103 42.059 -0.162 0.000 0.898 106 L HN 0.355 nan 8.230 nan 0.000 0.433 107 N N -0.023 118.716 118.700 0.066 0.000 2.104 107 N HA -0.261 4.479 4.740 -0.001 0.000 0.190 107 N C 1.865 177.418 175.510 0.071 0.000 1.024 107 N CA 1.388 54.489 53.050 0.085 0.000 0.853 107 N CB -0.040 38.485 38.487 0.065 0.000 1.008 107 N HN 0.167 nan 8.380 nan 0.000 0.424 108 Q N 0.036 119.868 119.800 0.053 0.000 2.119 108 Q HA 0.119 4.458 4.340 -0.001 0.000 0.201 108 Q C 1.828 177.860 176.000 0.054 0.000 0.972 108 Q CA 1.723 57.553 55.803 0.045 0.000 0.847 108 Q CB -0.620 28.138 28.738 0.034 0.000 0.903 108 Q HN 0.410 nan 8.270 nan 0.000 0.433 109 A N 0.109 122.967 122.820 0.063 0.000 1.902 109 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 109 A C 2.088 179.724 177.584 0.086 0.000 1.181 109 A CA 1.440 53.520 52.037 0.072 0.000 0.623 109 A CB -0.794 18.256 19.000 0.082 0.000 0.818 109 A HN 0.451 nan 8.150 nan 0.000 0.443 110 L N -0.709 120.581 121.223 0.111 0.000 2.042 110 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 110 L C 2.595 179.533 176.870 0.113 0.000 1.076 110 L CA 1.195 56.102 54.840 0.112 0.000 0.749 110 L CB -0.581 41.568 42.059 0.150 0.000 0.893 110 L HN 0.377 nan 8.230 nan 0.000 0.432 111 L N -0.610 120.667 121.223 0.090 0.000 2.056 111 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 111 L C 2.294 179.220 176.870 0.094 0.000 1.078 111 L CA 1.058 55.943 54.840 0.074 0.000 0.749 111 L CB -0.647 41.434 42.059 0.038 0.000 0.901 111 L HN 0.280 nan 8.230 nan 0.000 0.433 112 D N 0.065 120.508 120.400 0.072 0.000 2.117 112 D HA -0.193 4.446 4.640 -0.001 0.000 0.197 112 D C 2.056 178.394 176.300 0.064 0.000 0.987 112 D CA 1.098 55.134 54.000 0.060 0.000 0.829 112 D CB -0.179 40.647 40.800 0.042 0.000 0.961 112 D HN 0.131 nan 8.370 nan 0.000 0.460 113 L N 0.519 121.784 121.223 0.069 0.000 2.093 113 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 113 L C 2.194 179.106 176.870 0.069 0.000 1.085 113 L CA 1.715 56.586 54.840 0.050 0.000 0.755 113 L CB -0.646 41.435 42.059 0.036 0.000 0.904 113 L HN 0.134 nan 8.230 nan 0.000 0.435 114 H N -0.216 118.871 119.070 0.029 0.000 2.321 114 H HA -0.122 4.433 4.556 -0.002 0.000 0.300 114 H C 1.954 177.298 175.328 0.026 0.000 1.087 114 H CA 1.679 57.748 56.048 0.035 0.000 1.319 114 H CB 0.123 29.908 29.762 0.039 0.000 1.379 114 H HN 0.458 nan 8.280 nan 0.000 0.501 115 A N 1.153 124.089 122.820 0.194 0.000 1.902 115 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 115 A C 2.599 180.208 177.584 0.041 0.000 1.181 115 A CA 1.447 53.557 52.037 0.122 0.000 0.623 115 A CB -0.887 18.167 19.000 0.090 0.000 0.818 115 A HN 0.421 nan 8.150 nan 0.000 0.443 116 L N 0.176 121.410 121.223 0.019 0.000 2.012 116 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 116 L C 2.415 179.262 176.870 -0.038 0.000 1.073 116 L CA 2.499 57.331 54.840 -0.013 0.000 0.748 116 L CB -1.134 40.912 42.059 -0.022 0.000 0.891 116 L HN 0.298 nan 8.230 nan 0.000 0.431 117 G N -1.807 106.956 108.800 -0.063 0.000 2.440 117 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 117 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 117 G C 1.715 176.562 174.900 -0.088 0.000 1.154 117 G CA 0.996 46.043 45.100 -0.087 0.000 0.767 117 G HN 0.499 nan 8.290 nan 0.000 0.552 118 S N 0.780 116.418 115.700 -0.104 0.000 2.356 118 S HA 0.020 4.489 4.470 -0.001 0.000 0.223 118 S C 2.757 177.347 174.600 -0.016 0.000 1.032 118 S CA 1.664 59.833 58.200 -0.051 0.000 1.005 118 S CB -0.512 62.691 63.200 0.004 0.000 0.867 118 S HN 0.570 nan 8.310 nan 0.000 0.449 119 A N 0.994 123.808 122.820 -0.010 0.000 1.940 119 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 119 A C 2.100 179.675 177.584 -0.015 0.000 1.176 119 A CA 1.462 53.495 52.037 -0.007 0.000 0.631 119 A CB -0.562 18.434 19.000 -0.006 0.000 0.814 119 A HN 0.611 nan 8.150 nan 0.000 0.446 120 Q N -1.422 118.363 119.800 -0.026 0.000 2.444 120 Q HA 0.316 4.656 4.340 -0.001 0.000 0.206 120 Q C 0.700 176.690 176.000 -0.017 0.000 0.948 120 Q CA 0.641 56.428 55.803 -0.028 0.000 0.946 120 Q CB -0.300 28.411 28.738 -0.046 0.000 1.027 120 Q HN 0.961 nan 8.270 nan 0.000 0.513 121 A N 2.309 125.122 122.820 -0.013 0.000 2.519 121 A HA -0.177 4.142 4.320 -0.001 0.000 0.297 121 A C -0.203 177.384 177.584 0.006 0.000 1.472 121 A CA 0.939 52.974 52.037 -0.003 0.000 0.739 121 A CB -1.652 17.349 19.000 0.002 0.000 1.096 121 A HN 0.265 nan 8.150 nan 0.000 0.414 122 D N 0.198 120.599 120.400 0.001 0.000 2.483 122 D HA 0.362 5.001 4.640 -0.001 0.000 0.281 122 D C -0.836 175.484 176.300 0.034 0.000 1.174 122 D CA -1.373 52.647 54.000 0.034 0.000 0.938 122 D CB 0.775 41.599 40.800 0.040 0.000 1.002 122 D HN 0.292 nan 8.370 nan 0.000 0.501 123 P HA -0.158 nan 4.420 nan 0.000 0.221 123 P C 1.389 178.733 177.300 0.072 0.000 1.150 123 P CA 0.687 63.809 63.100 0.038 0.000 0.800 123 P CB 0.271 31.997 31.700 0.043 0.000 0.787 124 H N 0.498 119.587 119.070 0.032 0.000 2.353 124 H HA -0.098 4.458 4.556 -0.002 0.000 0.300 124 H C 1.923 177.307 175.328 0.093 0.000 1.090 124 H CA 1.170 57.251 56.048 0.054 0.000 1.327 124 H CB -0.496 29.280 29.762 0.025 0.000 1.383 124 H HN -0.034 nan 8.280 nan 0.000 0.508 125 L N 0.724 122.050 121.223 0.172 0.000 2.017 125 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 125 L C 2.836 179.757 176.870 0.087 0.000 1.073 125 L CA 1.713 56.638 54.840 0.141 0.000 0.745 125 L CB -1.050 41.077 42.059 0.112 0.000 0.894 125 L HN 0.328 nan 8.230 nan 0.000 0.432 126 C N -0.330 118.945 119.300 -0.041 0.000 2.432 126 C HA -0.162 4.297 4.460 -0.001 0.000 0.277 126 C C 2.511 177.531 174.990 0.050 0.000 1.249 126 C CA 1.031 59.950 59.018 -0.165 0.000 1.725 126 C CB -1.118 26.411 27.740 -0.351 0.000 2.028 126 C HN 0.729 nan 8.230 nan 0.000 0.477 127 D N -0.209 120.204 120.400 0.023 0.000 2.117 127 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 127 D C 1.873 178.165 176.300 -0.014 0.000 0.987 127 D CA 1.155 55.153 54.000 -0.002 0.000 0.829 127 D CB -0.353 40.416 40.800 -0.051 0.000 0.961 127 D HN 0.473 nan 8.370 nan 0.000 0.460 128 F N 0.760 120.620 119.950 -0.150 0.000 2.091 128 F HA -0.145 4.382 4.527 -0.002 0.000 0.299 128 F C 1.905 177.785 175.800 0.133 0.000 1.103 128 F CA 1.435 59.415 58.000 -0.033 0.000 1.228 128 F CB -0.250 38.731 39.000 -0.032 0.000 0.984 128 F HN 0.015 nan 8.300 nan 0.000 0.477 129 L N -0.149 121.180 121.223 0.177 0.000 2.093 129 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 129 L C 2.363 179.305 176.870 0.119 0.000 1.085 129 L CA 1.572 56.516 54.840 0.175 0.000 0.755 129 L CB -0.728 41.474 42.059 0.239 0.000 0.904 129 L HN 0.220 nan 8.230 nan 0.000 0.435 130 E N -0.387 119.854 120.200 0.068 0.000 2.046 130 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 130 E C 2.319 178.853 176.600 -0.110 0.000 0.982 130 E CA 1.356 57.762 56.400 0.010 0.000 0.800 130 E CB 0.021 29.743 29.700 0.036 0.000 0.756 130 E HN 0.316 nan 8.360 nan 0.000 0.449 131 S N 0.000 115.546 115.700 -0.257 0.000 2.383 131 S HA -0.090 4.379 4.470 -0.001 0.000 0.227 131 S C 1.463 175.672 174.600 -0.653 0.000 1.026 131 S CA 0.888 58.788 58.200 -0.500 0.000 0.981 131 S CB -0.078 62.674 63.200 -0.747 0.000 0.818 131 S HN 0.341 nan 8.310 nan 0.000 0.472 132 H N -1.877 117.034 119.070 -0.266 0.000 2.874 132 H HA 0.368 4.923 4.556 -0.002 0.000 0.264 132 H C 0.566 175.463 175.328 -0.718 0.000 1.007 132 H CA 0.137 55.877 56.048 -0.513 0.000 1.207 132 H CB 0.304 29.613 29.762 -0.756 0.000 1.487 132 H HN 0.393 nan 8.280 nan 0.000 0.505 133 F N -0.685 119.209 119.950 -0.093 0.000 2.455 133 F HA 0.156 4.683 4.527 -0.001 0.000 0.278 133 F C 2.109 177.920 175.800 0.018 0.000 0.887 133 F CA -0.053 57.939 58.000 -0.013 0.000 1.104 133 F CB 0.046 39.037 39.000 -0.016 0.000 0.949 133 F HN -0.135 nan 8.300 nan 0.000 0.750 134 L N 0.238 121.563 121.223 0.171 0.000 2.017 134 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 134 L C 1.897 178.792 176.870 0.042 0.000 1.073 134 L CA 1.964 56.861 54.840 0.096 0.000 0.745 134 L CB -0.461 41.623 42.059 0.042 0.000 0.894 134 L HN 0.147 nan 8.230 nan 0.000 0.432 135 D N -0.191 120.210 120.400 0.003 0.000 2.183 135 D HA -0.154 4.485 4.640 -0.001 0.000 0.203 135 D C 2.089 178.382 176.300 -0.011 0.000 0.969 135 D CA 0.831 54.823 54.000 -0.014 0.000 0.842 135 D CB 0.183 40.961 40.800 -0.036 0.000 0.957 135 D HN 0.236 nan 8.370 nan 0.000 0.484 136 E N 0.113 120.302 120.200 -0.019 0.000 2.085 136 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 136 E C 1.912 178.524 176.600 0.020 0.000 0.994 136 E CA 0.850 57.238 56.400 -0.019 0.000 0.801 136 E CB 0.022 29.684 29.700 -0.063 0.000 0.743 136 E HN 0.334 nan 8.360 nan 0.000 0.453 137 E N 0.456 120.694 120.200 0.063 0.000 2.047 137 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 137 E C 2.360 178.985 176.600 0.043 0.000 0.987 137 E CA 0.537 56.982 56.400 0.075 0.000 0.799 137 E CB -0.380 29.387 29.700 0.112 0.000 0.752 137 E HN 0.086 nan 8.360 nan 0.000 0.449 138 V N 1.699 121.631 119.914 0.030 0.000 2.287 138 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 138 V C 2.289 178.385 176.094 0.004 0.000 1.053 138 V CA 1.980 64.289 62.300 0.014 0.000 1.027 138 V CB -0.363 31.462 31.823 0.004 0.000 0.646 138 V HN 0.243 nan 8.190 nan 0.000 0.447 139 K N -0.617 119.781 120.400 -0.004 0.000 2.057 139 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 139 K C 2.063 178.654 176.600 -0.015 0.000 1.049 139 K CA 1.453 57.731 56.287 -0.015 0.000 0.931 139 K CB -0.364 32.123 32.500 -0.022 0.000 0.714 139 K HN 0.281 nan 8.250 nan 0.000 0.440 140 L N 1.451 122.672 121.223 -0.004 0.000 2.027 140 L HA -0.101 4.239 4.340 -0.001 0.000 0.206 140 L C 1.890 178.772 176.870 0.020 0.000 1.074 140 L CA 1.504 56.346 54.840 0.002 0.000 0.745 140 L CB -0.218 41.843 42.059 0.004 0.000 0.898 140 L HN 0.125 nan 8.230 nan 0.000 0.433 141 I N -0.470 120.117 120.570 0.028 0.000 2.226 141 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 141 I C 2.474 178.596 176.117 0.009 0.000 1.100 141 I CA 1.335 62.655 61.300 0.034 0.000 1.374 141 I CB -0.418 37.605 38.000 0.037 0.000 1.057 141 I HN 0.247 nan 8.210 nan 0.000 0.413 142 K N 1.813 122.208 120.400 -0.008 0.000 2.032 142 K HA -0.254 4.065 4.320 -0.001 0.000 0.209 142 K C 2.027 178.588 176.600 -0.065 0.000 1.048 142 K CA 1.791 58.062 56.287 -0.026 0.000 0.927 142 K CB -0.269 32.215 32.500 -0.026 0.000 0.712 142 K HN -0.046 nan 8.250 nan 0.000 0.441 143 K N 0.285 120.630 120.400 -0.092 0.000 2.032 143 K HA -0.056 4.263 4.320 -0.001 0.000 0.209 143 K C 2.014 178.415 176.600 -0.332 0.000 1.048 143 K CA 2.071 58.222 56.287 -0.225 0.000 0.927 143 K CB -0.226 32.172 32.500 -0.170 0.000 0.712 143 K HN 0.267 nan 8.250 nan 0.000 0.441 144 M N -0.853 118.684 119.600 -0.104 0.000 2.175 144 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 144 M C 2.181 178.486 176.300 0.008 0.000 1.063 144 M CA 1.668 56.973 55.300 0.009 0.000 1.119 144 M CB -0.490 32.192 32.600 0.136 0.000 1.377 144 M HN 0.403 nan 8.290 nan 0.000 0.415 145 G N 0.457 109.252 108.800 -0.007 0.000 2.421 145 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 145 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 145 G C 1.001 175.896 174.900 -0.008 0.000 1.171 145 G CA 1.118 46.218 45.100 -0.000 0.000 0.775 145 G HN 0.334 nan 8.290 nan 0.000 0.543 146 D N 0.230 120.607 120.400 -0.037 0.000 2.104 146 D HA -0.101 4.538 4.640 -0.001 0.000 0.194 146 D C 2.245 178.595 176.300 0.083 0.000 0.994 146 D CA 1.010 55.006 54.000 -0.007 0.000 0.830 146 D CB -0.443 40.328 40.800 -0.048 0.000 0.959 146 D HN 0.272 nan 8.370 nan 0.000 0.452 147 H N 0.010 119.089 119.070 0.016 0.000 2.319 147 H HA -0.075 4.480 4.556 -0.002 0.000 0.299 147 H C 2.153 177.362 175.328 -0.198 0.000 1.092 147 H CA 0.561 56.615 56.048 0.009 0.000 1.302 147 H CB -0.762 28.989 29.762 -0.018 0.000 1.373 147 H HN 0.093 nan 8.280 nan 0.000 0.497 148 L N 0.437 121.655 121.223 -0.008 0.000 2.046 148 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 148 L C 2.260 179.077 176.870 -0.088 0.000 1.077 148 L CA 1.848 56.640 54.840 -0.080 0.000 0.747 148 L CB -0.969 41.081 42.059 -0.015 0.000 0.896 148 L HN 0.181 nan 8.230 nan 0.000 0.432 149 T N -0.103 114.429 114.554 -0.036 0.000 2.684 149 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 149 T C 1.784 176.462 174.700 -0.038 0.000 1.036 149 T CA 1.638 63.723 62.100 -0.025 0.000 1.148 149 T CB -0.298 68.570 68.868 0.001 0.000 0.863 149 T HN 0.412 nan 8.240 nan 0.000 0.436 150 N N 0.839 119.525 118.700 -0.024 0.000 2.106 150 N HA 0.009 4.748 4.740 -0.001 0.000 0.188 150 N C 1.983 177.400 175.510 -0.156 0.000 1.029 150 N CA 1.052 54.101 53.050 -0.000 0.000 0.848 150 N CB -0.290 38.317 38.487 0.201 0.000 1.007 150 N HN 0.374 nan 8.380 nan 0.000 0.423 151 I N 1.776 122.071 120.570 -0.458 0.000 2.163 151 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 151 I C 2.365 178.353 176.117 -0.214 0.000 1.085 151 I CA 1.287 62.269 61.300 -0.531 0.000 1.347 151 I CB -0.267 37.324 38.000 -0.680 0.000 1.044 151 I HN 0.134 nan 8.210 nan 0.000 0.408 152 Q N 0.060 119.772 119.800 -0.147 0.000 2.119 152 Q HA -0.221 4.118 4.340 -0.001 0.000 0.201 152 Q C 2.332 178.307 176.000 -0.041 0.000 0.972 152 Q CA 1.274 57.035 55.803 -0.071 0.000 0.847 152 Q CB -0.211 28.498 28.738 -0.048 0.000 0.903 152 Q HN 0.368 nan 8.270 nan 0.000 0.433 153 R N 0.531 121.009 120.500 -0.036 0.000 2.105 153 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 153 R C 1.931 178.229 176.300 -0.004 0.000 1.135 153 R CA 1.141 57.235 56.100 -0.011 0.000 0.967 153 R CB -0.047 30.254 30.300 0.001 0.000 0.861 153 R HN 0.229 nan 8.270 nan 0.000 0.442 154 L N -0.255 120.961 121.223 -0.011 0.000 2.162 154 L HA -0.037 4.303 4.340 -0.001 0.000 0.205 154 L C 2.051 178.928 176.870 0.011 0.000 1.086 154 L CA 0.542 55.388 54.840 0.011 0.000 0.778 154 L CB 0.082 42.158 42.059 0.028 0.000 0.928 154 L HN 0.179 nan 8.230 nan 0.000 0.446 155 V N -4.253 115.656 119.914 -0.008 0.000 3.608 155 V HA 0.239 4.358 4.120 -0.001 0.000 0.269 155 V C 1.945 178.044 176.094 0.008 0.000 1.245 155 V CA 0.855 63.158 62.300 0.005 0.000 1.138 155 V CB -0.612 31.210 31.823 -0.001 0.000 0.841 155 V HN 0.269 nan 8.190 nan 0.000 0.451 156 G N 0.842 109.644 108.800 0.003 0.000 2.404 156 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.214 156 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.214 156 G C 1.625 176.532 174.900 0.012 0.000 1.189 156 G CA 1.071 46.175 45.100 0.007 0.000 0.789 156 G HN 0.495 nan 8.290 nan 0.000 0.533 157 S N -0.661 115.047 115.700 0.014 0.000 2.368 157 S HA -0.041 4.428 4.470 -0.001 0.000 0.226 157 S C 0.838 175.450 174.600 0.020 0.000 1.044 157 S CA 1.216 59.427 58.200 0.017 0.000 1.062 157 S CB -0.078 63.135 63.200 0.021 0.000 0.931 157 S HN 0.385 nan 8.310 nan 0.000 0.440 158 Q N -2.684 117.131 119.800 0.025 0.000 2.638 158 Q HA 0.355 4.694 4.340 -0.001 0.000 0.227 158 Q C 0.072 176.094 176.000 0.037 0.000 0.842 158 Q CA 0.153 55.972 55.803 0.028 0.000 1.095 158 Q CB 1.179 29.934 28.738 0.028 0.000 1.595 158 Q HN 0.197 nan 8.270 nan 0.000 0.511 159 A N 2.259 125.100 122.820 0.037 0.000 1.845 159 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 159 A C 1.644 179.266 177.584 0.063 0.000 1.195 159 A CA 2.431 54.495 52.037 0.045 0.000 0.616 159 A CB -0.679 18.347 19.000 0.043 0.000 0.832 159 A HN 0.780 nan 8.150 nan 0.000 0.443 160 G N -0.363 108.474 108.800 0.060 0.000 2.433 160 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.216 160 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.216 160 G C 1.549 176.509 174.900 0.100 0.000 1.186 160 G CA 1.186 46.331 45.100 0.074 0.000 0.779 160 G HN 0.496 nan 8.290 nan 0.000 0.543 161 L N 1.448 122.720 121.223 0.080 0.000 2.012 161 L HA 0.074 4.413 4.340 -0.001 0.000 0.210 161 L C 2.836 179.798 176.870 0.153 0.000 1.073 161 L CA 2.486 57.392 54.840 0.110 0.000 0.748 161 L CB -0.850 41.252 42.059 0.072 0.000 0.891 161 L HN 0.186 nan 8.230 nan 0.000 0.431 162 G N -1.391 107.474 108.800 0.108 0.000 2.418 162 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.217 162 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.217 162 G C 1.477 176.453 174.900 0.126 0.000 1.158 162 G CA 0.833 45.993 45.100 0.099 0.000 0.771 162 G HN 0.514 nan 8.290 nan 0.000 0.545 163 E N -0.680 119.598 120.200 0.130 0.000 2.058 163 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 163 E C 2.050 178.767 176.600 0.195 0.000 0.997 163 E CA 1.078 57.570 56.400 0.153 0.000 0.801 163 E CB -0.387 29.406 29.700 0.154 0.000 0.746 163 E HN 0.504 nan 8.360 nan 0.000 0.450 164 Y N 0.698 121.043 120.300 0.075 0.000 2.128 164 Y HA -0.206 4.343 4.550 -0.001 0.000 0.284 164 Y C 1.829 177.753 175.900 0.039 0.000 1.154 164 Y CA 1.826 59.958 58.100 0.052 0.000 1.149 164 Y CB -0.215 38.267 38.460 0.037 0.000 0.976 164 Y HN 0.061 nan 8.280 nan 0.000 0.505 165 L N -1.421 119.835 121.223 0.055 0.000 2.093 165 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 165 L C 2.292 179.109 176.870 -0.089 0.000 1.085 165 L CA 1.288 56.094 54.840 -0.057 0.000 0.755 165 L CB -0.647 41.448 42.059 0.061 0.000 0.904 165 L HN 0.280 nan 8.230 nan 0.000 0.435 166 F N 0.894 120.763 119.950 -0.135 0.000 2.113 166 F HA -0.229 4.298 4.527 -0.001 0.000 0.297 166 F C 2.670 178.328 175.800 -0.236 0.000 1.103 166 F CA 1.739 59.636 58.000 -0.172 0.000 1.248 166 F CB -0.155 38.752 39.000 -0.155 0.000 0.999 166 F HN 0.051 nan 8.300 nan 0.000 0.475 167 E N 0.434 120.530 120.200 -0.172 0.000 2.110 167 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 167 E C 2.262 178.642 176.600 -0.366 0.000 0.988 167 E CA 0.996 57.229 56.400 -0.278 0.000 0.804 167 E CB -0.086 29.540 29.700 -0.123 0.000 0.745 167 E HN 0.323 nan 8.360 nan 0.000 0.458 168 R N -0.147 120.102 120.500 -0.419 0.000 2.093 168 R HA 0.042 4.381 4.340 -0.001 0.000 0.224 168 R C 2.441 178.550 176.300 -0.318 0.000 1.101 168 R CA 0.671 56.529 56.100 -0.403 0.000 0.979 168 R CB -0.262 29.711 30.300 -0.545 0.000 0.877 168 R HN 0.289 nan 8.270 nan 0.000 0.441 169 L N -0.858 120.170 121.223 -0.325 0.000 2.609 169 L HA 0.120 4.459 4.340 -0.001 0.000 0.230 169 L C 1.563 178.244 176.870 -0.315 0.000 1.087 169 L CA 0.456 55.140 54.840 -0.259 0.000 0.874 169 L CB 0.263 42.214 42.059 -0.181 0.000 1.114 169 L HN 0.055 nan 8.230 nan 0.000 0.488 170 T N -0.366 113.874 114.554 -0.523 0.000 3.045 170 T HA 0.261 4.610 4.350 -0.001 0.000 0.239 170 T C 0.798 175.154 174.700 -0.573 0.000 1.008 170 T CA 0.135 61.862 62.100 -0.621 0.000 1.143 170 T CB 0.331 68.559 68.868 -1.068 0.000 0.894 170 T HN -0.085 nan 8.240 nan 0.000 0.451 171 L N 1.812 122.634 121.223 -0.667 0.000 2.399 171 L HA 0.401 4.741 4.340 -0.001 0.000 0.266 171 L C 0.508 177.216 176.870 -0.271 0.000 1.114 171 L CA -0.651 53.902 54.840 -0.477 0.000 0.804 171 L CB 0.927 42.677 42.059 -0.515 0.000 1.146 171 L HN 0.015 nan 8.230 nan 0.000 0.451 172 K N 0.000 120.312 120.400 -0.146 0.000 2.780 172 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 172 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 172 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543