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 3af8_1_X DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLADFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL KH 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 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 Q N 3.672 123.459 119.800 -0.022 0.000 2.135 3 Q HA 0.331 4.670 4.340 -0.002 0.000 0.222 3 Q C 0.985 176.968 176.000 -0.028 0.000 0.808 3 Q CA -0.109 55.681 55.803 -0.021 0.000 1.049 3 Q CB -0.142 28.585 28.738 -0.017 0.000 1.168 3 Q HN 0.831 nan 8.270 nan 0.000 0.483 4 I N -3.478 117.069 120.570 -0.039 0.000 4.187 4 I HA 0.335 4.504 4.170 -0.002 0.000 0.326 4 I C 0.810 176.889 176.117 -0.063 0.000 1.302 4 I CA -0.652 60.615 61.300 -0.055 0.000 1.196 4 I CB 0.410 38.366 38.000 -0.074 0.000 1.095 4 I HN -0.078 nan 8.210 nan 0.000 0.411 5 R N 3.067 123.539 120.500 -0.047 0.000 2.484 5 R HA 0.155 4.494 4.340 -0.002 0.000 0.293 5 R C -0.488 175.804 176.300 -0.014 0.000 1.023 5 R CA 0.479 56.560 56.100 -0.032 0.000 1.037 5 R CB 0.366 30.676 30.300 0.015 0.000 0.951 5 R HN 0.512 nan 8.270 nan 0.000 0.418 6 Q N 3.709 123.502 119.800 -0.012 0.000 2.280 6 Q HA 0.053 4.392 4.340 -0.002 0.000 0.259 6 Q C -0.973 175.045 176.000 0.029 0.000 0.964 6 Q CA -0.379 55.424 55.803 0.001 0.000 0.844 6 Q CB 1.133 29.857 28.738 -0.024 0.000 1.334 6 Q HN 0.943 nan 8.270 nan 0.000 0.423 7 N N 2.909 121.636 118.700 0.045 0.000 2.747 7 N HA -0.260 4.478 4.740 -0.002 0.000 0.249 7 N C -1.764 173.821 175.510 0.125 0.000 1.107 7 N CA 0.492 53.577 53.050 0.059 0.000 0.707 7 N CB -0.341 38.172 38.487 0.044 0.000 1.054 7 N HN 0.559 nan 8.380 nan 0.000 0.555 8 Y N 1.648 121.922 120.300 -0.043 0.000 2.447 8 Y HA 0.351 4.900 4.550 -0.002 0.000 0.325 8 Y C 0.170 176.044 175.900 -0.043 0.000 0.976 8 Y CA -0.527 57.543 58.100 -0.049 0.000 1.280 8 Y CB 0.543 38.962 38.460 -0.068 0.000 1.104 8 Y HN 0.189 nan 8.280 nan 0.000 0.486 9 S N 1.472 117.007 115.700 -0.275 0.000 2.585 9 S HA 0.066 4.535 4.470 -0.002 0.000 0.273 9 S C 1.325 175.728 174.600 -0.330 0.000 1.339 9 S CA 0.072 58.133 58.200 -0.232 0.000 1.028 9 S CB 1.162 64.259 63.200 -0.172 0.000 0.906 9 S HN 0.784 nan 8.310 nan 0.000 0.528 10 T N -0.492 113.948 114.554 -0.190 0.000 2.833 10 T HA -0.112 4.237 4.350 -0.002 0.000 0.269 10 T C 1.228 175.821 174.700 -0.178 0.000 1.054 10 T CA 1.397 63.398 62.100 -0.165 0.000 1.135 10 T CB -0.665 68.147 68.868 -0.092 0.000 0.869 10 T HN 0.693 nan 8.240 nan 0.000 0.466 11 E N 1.024 121.126 120.200 -0.163 0.000 2.051 11 E HA -0.023 4.326 4.350 -0.002 0.000 0.192 11 E C 2.399 178.894 176.600 -0.175 0.000 0.991 11 E CA 0.997 57.315 56.400 -0.136 0.000 0.799 11 E CB -0.673 28.966 29.700 -0.102 0.000 0.748 11 E HN 0.345 nan 8.360 nan 0.000 0.449 12 V N 1.082 120.837 119.914 -0.264 0.000 2.343 12 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 12 V C 2.375 178.264 176.094 -0.341 0.000 1.051 12 V CA 2.062 64.181 62.300 -0.302 0.000 1.036 12 V CB -0.464 31.126 31.823 -0.388 0.000 0.654 12 V HN 0.333 nan 8.190 nan 0.000 0.451 13 E N 0.409 120.300 120.200 -0.516 0.000 2.070 13 E HA -0.285 4.064 4.350 -0.002 0.000 0.197 13 E C 2.198 178.719 176.600 -0.131 0.000 1.004 13 E CA 1.734 57.959 56.400 -0.292 0.000 0.805 13 E CB -0.241 29.322 29.700 -0.227 0.000 0.744 13 E HN 0.561 nan 8.360 nan 0.000 0.451 14 A N 1.040 123.782 122.820 -0.131 0.000 1.898 14 A HA -0.046 4.272 4.320 -0.002 0.000 0.216 14 A C 2.386 179.928 177.584 -0.069 0.000 1.181 14 A CA 1.777 53.763 52.037 -0.085 0.000 0.620 14 A CB -0.707 18.248 19.000 -0.074 0.000 0.819 14 A HN 0.432 nan 8.150 nan 0.000 0.442 15 A N -0.643 122.132 122.820 -0.075 0.000 1.969 15 A HA 0.064 4.383 4.320 -0.002 0.000 0.218 15 A C 2.193 179.755 177.584 -0.036 0.000 1.169 15 A CA 1.591 53.600 52.037 -0.047 0.000 0.635 15 A CB -0.763 18.209 19.000 -0.047 0.000 0.810 15 A HN 0.342 nan 8.150 nan 0.000 0.445 16 V N 0.740 120.625 119.914 -0.048 0.000 2.295 16 V HA -0.312 3.806 4.120 -0.002 0.000 0.246 16 V C 2.179 178.246 176.094 -0.045 0.000 1.049 16 V CA 2.336 64.614 62.300 -0.036 0.000 1.024 16 V CB -1.133 30.688 31.823 -0.004 0.000 0.648 16 V HN 0.664 nan 8.190 nan 0.000 0.447 17 N N -0.345 118.315 118.700 -0.066 0.000 2.104 17 N HA -0.187 4.552 4.740 -0.002 0.000 0.190 17 N C 2.037 177.519 175.510 -0.047 0.000 1.024 17 N CA 1.254 54.244 53.050 -0.099 0.000 0.853 17 N CB -0.177 38.235 38.487 -0.126 0.000 1.008 17 N HN 0.421 nan 8.380 nan 0.000 0.424 18 R N 0.281 120.770 120.500 -0.020 0.000 2.092 18 R HA -0.073 4.266 4.340 -0.002 0.000 0.231 18 R C 2.040 178.373 176.300 0.055 0.000 1.119 18 R CA 0.729 56.838 56.100 0.016 0.000 0.970 18 R CB -0.360 29.947 30.300 0.012 0.000 0.864 18 R HN 0.193 nan 8.270 nan 0.000 0.440 19 L N 0.694 121.948 121.223 0.052 0.000 2.093 19 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 19 L C 2.056 179.036 176.870 0.183 0.000 1.085 19 L CA 1.401 56.311 54.840 0.116 0.000 0.755 19 L CB -0.223 41.864 42.059 0.047 0.000 0.904 19 L HN -0.100 nan 8.230 nan 0.000 0.435 20 V N -0.003 119.969 119.914 0.097 0.000 2.287 20 V HA -0.344 3.775 4.120 -0.002 0.000 0.248 20 V C 2.380 178.597 176.094 0.205 0.000 1.053 20 V CA 2.084 64.466 62.300 0.137 0.000 1.027 20 V CB -0.903 30.954 31.823 0.057 0.000 0.646 20 V HN 0.616 nan 8.190 nan 0.000 0.447 21 N N -0.269 118.522 118.700 0.151 0.000 2.120 21 N HA -0.187 4.551 4.740 -0.002 0.000 0.188 21 N C 1.648 177.256 175.510 0.163 0.000 1.024 21 N CA 1.318 54.461 53.050 0.156 0.000 0.852 21 N CB -0.211 38.342 38.487 0.110 0.000 1.003 21 N HN 0.327 nan 8.380 nan 0.000 0.424 22 L N -0.464 120.857 121.223 0.164 0.000 2.046 22 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 22 L C 1.502 178.444 176.870 0.121 0.000 1.077 22 L CA 1.570 56.487 54.840 0.127 0.000 0.747 22 L CB -0.747 41.382 42.059 0.116 0.000 0.896 22 L HN 0.286 nan 8.230 nan 0.000 0.432 23 Y N -0.948 119.421 120.300 0.115 0.000 2.200 23 Y HA -0.185 4.363 4.550 -0.002 0.000 0.290 23 Y C 2.345 178.335 175.900 0.150 0.000 1.137 23 Y CA 1.521 59.710 58.100 0.149 0.000 1.163 23 Y CB -0.302 38.268 38.460 0.182 0.000 0.988 23 Y HN 0.100 nan 8.280 nan 0.000 0.518 24 L N -0.836 120.556 121.223 0.282 0.000 2.093 24 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 24 L C 2.602 179.578 176.870 0.176 0.000 1.085 24 L CA 1.200 56.164 54.840 0.206 0.000 0.755 24 L CB -0.445 41.721 42.059 0.178 0.000 0.904 24 L HN 0.108 nan 8.230 nan 0.000 0.435 25 R N 0.053 120.649 120.500 0.159 0.000 2.081 25 R HA -0.173 4.165 4.340 -0.002 0.000 0.235 25 R C 2.377 178.737 176.300 0.100 0.000 1.131 25 R CA 1.474 57.668 56.100 0.157 0.000 0.960 25 R CB -0.244 30.120 30.300 0.107 0.000 0.856 25 R HN 0.360 nan 8.270 nan 0.000 0.436 26 A N -0.295 122.539 122.820 0.024 0.000 1.902 26 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 26 A C 2.124 179.706 177.584 -0.003 0.000 1.181 26 A CA 1.904 53.880 52.037 -0.101 0.000 0.623 26 A CB -0.744 18.180 19.000 -0.128 0.000 0.818 26 A HN 0.413 nan 8.150 nan 0.000 0.443 27 S N -1.931 113.870 115.700 0.169 0.000 2.370 27 S HA -0.202 4.266 4.470 -0.002 0.000 0.226 27 S C 1.955 176.722 174.600 0.278 0.000 1.033 27 S CA 1.687 60.042 58.200 0.258 0.000 1.011 27 S CB -0.537 62.801 63.200 0.230 0.000 0.852 27 S HN 0.599 nan 8.310 nan 0.000 0.457 28 Y N 2.430 122.779 120.300 0.081 0.000 2.181 28 Y HA -0.063 4.486 4.550 -0.002 0.000 0.288 28 Y C 2.698 178.629 175.900 0.051 0.000 1.146 28 Y CA 1.806 59.953 58.100 0.079 0.000 1.164 28 Y CB -1.253 37.247 38.460 0.067 0.000 0.982 28 Y HN 0.279 nan 8.280 nan 0.000 0.515 29 T N -0.122 114.434 114.554 0.003 0.000 2.684 29 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 29 T C 1.630 176.146 174.700 -0.306 0.000 1.036 29 T CA 1.964 63.935 62.100 -0.216 0.000 1.148 29 T CB -0.605 68.047 68.868 -0.360 0.000 0.863 29 T HN 0.308 nan 8.240 nan 0.000 0.436 30 Y N 0.714 120.962 120.300 -0.086 0.000 2.293 30 Y HA 0.076 4.625 4.550 -0.002 0.000 0.291 30 Y C 2.100 178.016 175.900 0.027 0.000 1.137 30 Y CA -0.226 57.822 58.100 -0.087 0.000 1.202 30 Y CB -0.852 37.619 38.460 0.019 0.000 0.990 30 Y HN 0.108 nan 8.280 nan 0.000 0.537 31 L N -0.809 120.578 121.223 0.274 0.000 2.012 31 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 31 L C 2.629 179.712 176.870 0.356 0.000 1.073 31 L CA 2.156 57.203 54.840 0.345 0.000 0.748 31 L CB -1.061 41.241 42.059 0.404 0.000 0.891 31 L HN 0.188 nan 8.230 nan 0.000 0.431 32 S N -1.101 114.723 115.700 0.207 0.000 2.368 32 S HA -0.159 4.310 4.470 -0.002 0.000 0.225 32 S C 2.075 176.797 174.600 0.204 0.000 1.030 32 S CA 1.495 59.844 58.200 0.250 0.000 0.999 32 S CB -0.419 62.928 63.200 0.246 0.000 0.844 32 S HN 0.455 nan 8.310 nan 0.000 0.459 33 L N 0.971 122.054 121.223 -0.233 0.000 2.012 33 L HA -0.051 4.288 4.340 -0.002 0.000 0.210 33 L C 2.835 179.846 176.870 0.235 0.000 1.073 33 L CA 1.440 56.005 54.840 -0.459 0.000 0.748 33 L CB -1.079 40.339 42.059 -1.068 0.000 0.891 33 L HN 0.504 nan 8.230 nan 0.000 0.431 34 G N -0.630 108.333 108.800 0.271 0.000 2.459 34 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.217 34 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.217 34 G C 1.351 176.345 174.900 0.156 0.000 1.183 34 G CA 0.756 46.018 45.100 0.270 0.000 0.776 34 G HN 0.234 nan 8.290 nan 0.000 0.552 35 F N -0.663 119.454 119.950 0.278 0.000 2.325 35 F HA 0.092 4.618 4.527 -0.002 0.000 0.299 35 F C 2.244 178.177 175.800 0.221 0.000 1.090 35 F CA 0.574 58.709 58.000 0.226 0.000 1.392 35 F CB -0.396 38.714 39.000 0.182 0.000 1.053 35 F HN 0.249 nan 8.300 nan 0.000 0.521 36 Y N -0.451 120.014 120.300 0.275 0.000 2.181 36 Y HA -0.245 4.304 4.550 -0.002 0.000 0.288 36 Y C 1.791 177.673 175.900 -0.030 0.000 1.146 36 Y CA 1.532 59.699 58.100 0.112 0.000 1.164 36 Y CB -0.834 37.705 38.460 0.132 0.000 0.982 36 Y HN -0.005 nan 8.280 nan 0.000 0.515 37 F N 0.186 120.213 119.950 0.129 0.000 2.699 37 F HA -0.011 4.514 4.527 -0.002 0.000 0.298 37 F C 1.789 177.564 175.800 -0.040 0.000 1.154 37 F CA 1.381 59.381 58.000 -0.000 0.000 1.457 37 F CB -0.294 38.806 39.000 0.167 0.000 1.106 37 F HN 0.167 nan 8.300 nan 0.000 0.585 38 D N -0.245 120.226 120.400 0.118 0.000 2.350 38 D HA 0.006 4.644 4.640 -0.002 0.000 0.213 38 D C 0.704 177.041 176.300 0.061 0.000 1.031 38 D CA 0.055 54.108 54.000 0.088 0.000 0.861 38 D CB 0.163 41.025 40.800 0.103 0.000 0.926 38 D HN 0.003 nan 8.370 nan 0.000 0.520 39 R N 0.440 120.932 120.500 -0.014 0.000 2.640 39 R HA 0.038 4.376 4.340 -0.002 0.000 0.270 39 R C 1.085 177.360 176.300 -0.042 0.000 1.024 39 R CA 0.714 56.788 56.100 -0.044 0.000 1.085 39 R CB 0.416 30.622 30.300 -0.157 0.000 0.963 39 R HN 0.329 nan 8.270 nan 0.000 0.426 40 D N 0.846 121.239 120.400 -0.011 0.000 2.218 40 D HA -0.197 4.441 4.640 -0.002 0.000 0.204 40 D C 0.608 176.894 176.300 -0.024 0.000 0.976 40 D CA 1.273 55.270 54.000 -0.006 0.000 0.853 40 D CB 0.072 40.876 40.800 0.007 0.000 0.939 40 D HN 0.619 nan 8.370 nan 0.000 0.481 41 D N -0.141 120.230 120.400 -0.048 0.000 2.325 41 D HA -0.004 4.635 4.640 -0.002 0.000 0.225 41 D C 1.297 177.544 176.300 -0.087 0.000 1.096 41 D CA -0.116 53.853 54.000 -0.052 0.000 0.844 41 D CB 0.496 41.272 40.800 -0.041 0.000 0.925 41 D HN 0.364 nan 8.370 nan 0.000 0.513 42 V N 0.050 119.888 119.914 -0.128 0.000 3.134 42 V HA 0.428 4.546 4.120 -0.002 0.000 0.222 42 V C 0.923 177.003 176.094 -0.022 0.000 1.247 42 V CA 0.308 62.513 62.300 -0.158 0.000 1.281 42 V CB -0.575 30.953 31.823 -0.492 0.000 1.169 42 V HN 0.313 nan 8.190 nan 0.000 0.512 43 A N 0.884 123.696 122.820 -0.013 0.000 2.578 43 A HA -0.183 4.136 4.320 -0.002 0.000 0.298 43 A C -0.199 177.420 177.584 0.058 0.000 1.472 43 A CA 0.801 52.854 52.037 0.027 0.000 0.734 43 A CB -2.038 16.974 19.000 0.019 0.000 1.091 43 A HN 0.486 nan 8.150 nan 0.000 0.426 44 L N 0.199 121.482 121.223 0.100 0.000 2.457 44 L HA 0.296 4.634 4.340 -0.002 0.000 0.252 44 L C 1.366 178.199 176.870 -0.063 0.000 1.132 44 L CA 0.056 54.928 54.840 0.054 0.000 0.938 44 L CB 1.074 43.233 42.059 0.167 0.000 1.246 44 L HN 0.693 nan 8.230 nan 0.000 0.476 45 E N 2.110 122.206 120.200 -0.173 0.000 2.070 45 E HA -0.217 4.132 4.350 -0.002 0.000 0.197 45 E C 1.907 178.111 176.600 -0.660 0.000 1.004 45 E CA 1.805 57.978 56.400 -0.379 0.000 0.805 45 E CB 0.207 29.726 29.700 -0.301 0.000 0.744 45 E HN 0.819 nan 8.360 nan 0.000 0.451 46 G N 0.260 108.805 108.800 -0.426 0.000 2.442 46 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.219 46 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.219 46 G C 1.606 176.329 174.900 -0.294 0.000 1.141 46 G CA 1.075 45.981 45.100 -0.322 0.000 0.763 46 G HN 0.254 nan 8.290 nan 0.000 0.554 47 V N 0.240 119.969 119.914 -0.308 0.000 2.407 47 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 47 V C 2.935 178.943 176.094 -0.144 0.000 1.041 47 V CA 1.350 63.423 62.300 -0.379 0.000 1.040 47 V CB -0.730 30.662 31.823 -0.717 0.000 0.671 47 V HN 0.599 nan 8.190 nan 0.000 0.455 48 C N 0.795 120.082 119.300 -0.022 0.000 2.376 48 C HA -0.267 4.191 4.460 -0.002 0.000 0.275 48 C C 2.849 177.914 174.990 0.125 0.000 1.200 48 C CA 1.936 61.021 59.018 0.111 0.000 1.756 48 C CB -1.256 26.503 27.740 0.032 0.000 2.050 48 C HN 0.699 nan 8.230 nan 0.000 0.460 49 H N -0.852 118.210 119.070 -0.013 0.000 2.387 49 H HA -0.061 4.493 4.556 -0.002 0.000 0.299 49 H C 1.986 177.279 175.328 -0.059 0.000 1.090 49 H CA 1.895 57.921 56.048 -0.036 0.000 1.332 49 H CB -1.292 28.453 29.762 -0.028 0.000 1.386 49 H HN 0.685 nan 8.280 nan 0.000 0.516 50 F N 0.916 120.777 119.950 -0.149 0.000 2.095 50 F HA -0.222 4.304 4.527 -0.003 0.000 0.298 50 F C 1.891 177.476 175.800 -0.358 0.000 1.104 50 F CA 1.279 59.079 58.000 -0.333 0.000 1.232 50 F CB -0.501 38.155 39.000 -0.573 0.000 0.987 50 F HN -0.048 nan 8.300 nan 0.000 0.475 51 F N 0.383 120.288 119.950 -0.074 0.000 2.259 51 F HA -0.015 4.511 4.527 -0.002 0.000 0.298 51 F C 2.424 178.125 175.800 -0.166 0.000 1.088 51 F CA 0.853 58.737 58.000 -0.194 0.000 1.358 51 F CB -0.817 38.221 39.000 0.063 0.000 1.040 51 F HN -0.163 nan 8.300 nan 0.000 0.505 52 R N 0.423 120.971 120.500 0.080 0.000 2.092 52 R HA -0.156 4.183 4.340 -0.002 0.000 0.231 52 R C 2.095 178.375 176.300 -0.033 0.000 1.119 52 R CA 1.343 57.466 56.100 0.038 0.000 0.970 52 R CB -0.709 29.592 30.300 0.002 0.000 0.864 52 R HN 0.289 nan 8.270 nan 0.000 0.440 53 E N 1.266 121.397 120.200 -0.116 0.000 2.077 53 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 53 E C 1.999 178.471 176.600 -0.213 0.000 0.989 53 E CA 1.141 57.447 56.400 -0.157 0.000 0.800 53 E CB -0.339 29.246 29.700 -0.191 0.000 0.746 53 E HN 0.259 nan 8.360 nan 0.000 0.452 54 L N -0.045 120.948 121.223 -0.382 0.000 2.093 54 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 54 L C 2.553 179.316 176.870 -0.178 0.000 1.085 54 L CA 0.974 55.518 54.840 -0.493 0.000 0.755 54 L CB -0.642 40.722 42.059 -1.158 0.000 0.904 54 L HN 0.260 nan 8.230 nan 0.000 0.435 55 A N -0.037 122.781 122.820 -0.002 0.000 1.908 55 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 55 A C 2.277 179.938 177.584 0.129 0.000 1.181 55 A CA 2.034 54.184 52.037 0.190 0.000 0.627 55 A CB -0.515 18.619 19.000 0.223 0.000 0.818 55 A HN 0.503 nan 8.150 nan 0.000 0.445 56 E N -0.132 120.103 120.200 0.058 0.000 2.047 56 E HA -0.220 4.128 4.350 -0.002 0.000 0.191 56 E C 1.903 178.533 176.600 0.050 0.000 0.987 56 E CA 1.297 57.726 56.400 0.049 0.000 0.799 56 E CB -0.177 29.530 29.700 0.012 0.000 0.752 56 E HN 0.742 nan 8.360 nan 0.000 0.449 57 E N 0.164 120.373 120.200 0.015 0.000 2.085 57 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 57 E C 2.142 178.822 176.600 0.134 0.000 0.994 57 E CA 0.981 57.398 56.400 0.028 0.000 0.801 57 E CB 0.063 29.745 29.700 -0.031 0.000 0.743 57 E HN 0.089 nan 8.360 nan 0.000 0.453 58 K N 0.659 121.174 120.400 0.192 0.000 2.103 58 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 58 K C 2.043 178.852 176.600 0.348 0.000 1.052 58 K CA 0.704 57.199 56.287 0.346 0.000 0.945 58 K CB -0.311 32.370 32.500 0.301 0.000 0.722 58 K HN 0.050 nan 8.250 nan 0.000 0.443 59 R N 1.548 122.183 120.500 0.226 0.000 2.081 59 R HA -0.130 4.208 4.340 -0.002 0.000 0.235 59 R C 1.938 178.332 176.300 0.157 0.000 1.131 59 R CA 1.622 57.831 56.100 0.183 0.000 0.960 59 R CB 0.032 30.410 30.300 0.131 0.000 0.856 59 R HN 0.255 nan 8.270 nan 0.000 0.436 60 E N -1.090 119.182 120.200 0.120 0.000 2.110 60 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 60 E C 1.880 178.526 176.600 0.077 0.000 0.988 60 E CA 1.105 57.548 56.400 0.071 0.000 0.804 60 E CB -0.190 29.524 29.700 0.023 0.000 0.745 60 E HN 0.574 nan 8.360 nan 0.000 0.458 61 G N 1.240 110.117 108.800 0.128 0.000 2.421 61 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 61 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 61 G C 1.706 176.684 174.900 0.130 0.000 1.171 61 G CA 0.900 46.070 45.100 0.116 0.000 0.775 61 G HN 0.358 nan 8.290 nan 0.000 0.543 62 A N 0.910 123.832 122.820 0.169 0.000 1.908 62 A HA -0.074 4.244 4.320 -0.002 0.000 0.218 62 A C 2.176 179.852 177.584 0.154 0.000 1.181 62 A CA 2.059 54.196 52.037 0.166 0.000 0.627 62 A CB -0.441 18.707 19.000 0.247 0.000 0.818 62 A HN 0.475 nan 8.150 nan 0.000 0.445 63 E N -1.035 119.252 120.200 0.144 0.000 2.106 63 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 63 E C 2.293 178.964 176.600 0.118 0.000 0.984 63 E CA 0.981 57.453 56.400 0.120 0.000 0.806 63 E CB -0.142 29.611 29.700 0.089 0.000 0.750 63 E HN 0.595 nan 8.360 nan 0.000 0.458 64 R N 0.758 121.344 120.500 0.143 0.000 2.081 64 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 64 R C 2.269 178.763 176.300 0.324 0.000 1.131 64 R CA 0.949 57.174 56.100 0.208 0.000 0.960 64 R CB -0.138 30.266 30.300 0.175 0.000 0.856 64 R HN 0.149 nan 8.270 nan 0.000 0.436 65 L N 0.491 121.897 121.223 0.305 0.000 2.046 65 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 65 L C 2.367 179.248 176.870 0.019 0.000 1.077 65 L CA 1.173 56.103 54.840 0.151 0.000 0.747 65 L CB -0.305 41.774 42.059 0.033 0.000 0.896 65 L HN 0.259 nan 8.230 nan 0.000 0.432 66 L N -0.637 120.619 121.223 0.055 0.000 2.056 66 L HA -0.216 4.122 4.340 -0.002 0.000 0.207 66 L C 2.630 179.501 176.870 0.003 0.000 1.078 66 L CA 1.310 56.168 54.840 0.030 0.000 0.749 66 L CB -0.430 41.695 42.059 0.111 0.000 0.901 66 L HN 0.191 nan 8.230 nan 0.000 0.433 67 K N -0.538 119.876 120.400 0.023 0.000 2.032 67 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 67 K C 2.160 178.717 176.600 -0.071 0.000 1.048 67 K CA 1.403 57.688 56.287 -0.003 0.000 0.927 67 K CB -0.212 32.305 32.500 0.029 0.000 0.712 67 K HN 0.210 nan 8.250 nan 0.000 0.441 68 M N 1.328 120.849 119.600 -0.132 0.000 2.117 68 M HA -0.225 4.254 4.480 -0.002 0.000 0.262 68 M C 2.201 178.314 176.300 -0.311 0.000 1.065 68 M CA 1.787 56.897 55.300 -0.317 0.000 1.114 68 M CB -0.302 31.806 32.600 -0.819 0.000 1.361 68 M HN 0.071 nan 8.290 nan 0.000 0.408 69 Q N 0.988 120.657 119.800 -0.218 0.000 2.077 69 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 69 Q C 1.591 177.476 176.000 -0.193 0.000 0.989 69 Q CA 2.470 58.172 55.803 -0.169 0.000 0.853 69 Q CB -0.304 28.387 28.738 -0.079 0.000 0.907 69 Q HN 0.524 nan 8.270 nan 0.000 0.418 70 N N -0.456 118.163 118.700 -0.135 0.000 2.188 70 N HA -0.126 4.613 4.740 -0.002 0.000 0.184 70 N C 1.599 177.014 175.510 -0.158 0.000 1.018 70 N CA 1.102 54.083 53.050 -0.115 0.000 0.858 70 N CB -0.170 38.280 38.487 -0.061 0.000 0.989 70 N HN 0.354 nan 8.380 nan 0.000 0.426 71 Q N 0.318 120.008 119.800 -0.184 0.000 2.135 71 Q HA -0.037 4.301 4.340 -0.002 0.000 0.204 71 Q C 1.396 177.215 176.000 -0.302 0.000 0.981 71 Q CA 0.961 56.643 55.803 -0.201 0.000 0.856 71 Q CB 0.024 28.657 28.738 -0.175 0.000 0.902 71 Q HN 0.287 nan 8.270 nan 0.000 0.425 72 R N -1.026 119.203 120.500 -0.452 0.000 2.297 72 R HA 0.063 4.402 4.340 -0.002 0.000 0.197 72 R C 1.253 177.273 176.300 -0.466 0.000 0.943 72 R CA 0.750 56.457 56.100 -0.655 0.000 1.038 72 R CB 0.116 29.584 30.300 -1.386 0.000 0.957 72 R HN 0.436 nan 8.270 nan 0.000 0.484 73 G N 0.012 108.640 108.800 -0.288 0.000 2.157 73 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.248 73 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.248 73 G C 0.524 175.395 174.900 -0.049 0.000 0.979 73 G CA 0.094 45.112 45.100 -0.137 0.000 0.650 73 G HN 0.604 nan 8.290 nan 0.000 0.529 74 G N -0.831 107.943 108.800 -0.043 0.000 2.616 74 G HA2 0.574 4.533 3.960 -0.002 0.000 0.268 74 G HA3 0.574 4.533 3.960 -0.002 0.000 0.268 74 G C -0.130 174.783 174.900 0.023 0.000 1.213 74 G CA -0.600 44.577 45.100 0.127 0.000 0.926 74 G HN 0.315 nan 8.290 nan 0.000 0.523 75 R N -0.145 120.365 120.500 0.017 0.000 2.439 75 R HA 0.496 4.835 4.340 -0.002 0.000 0.310 75 R C 0.031 176.288 176.300 -0.072 0.000 0.955 75 R CA -0.744 55.342 56.100 -0.023 0.000 0.853 75 R CB 1.362 31.654 30.300 -0.014 0.000 1.171 75 R HN 0.654 nan 8.270 nan 0.000 0.449 76 A N 4.622 127.374 122.820 -0.112 0.000 2.520 76 A HA 0.332 4.651 4.320 -0.002 0.000 0.245 76 A C -0.134 177.256 177.584 -0.323 0.000 1.072 76 A CA 0.207 52.074 52.037 -0.283 0.000 0.761 76 A CB 0.157 18.973 19.000 -0.307 0.000 1.004 76 A HN 0.627 nan 8.150 nan 0.000 0.499 77 L N 2.479 123.442 121.223 -0.432 0.000 2.409 77 L HA 0.513 4.852 4.340 -0.002 0.000 0.272 77 L C -1.215 175.410 176.870 -0.407 0.000 0.980 77 L CA -0.334 54.334 54.840 -0.288 0.000 0.826 77 L CB 1.773 43.758 42.059 -0.124 0.000 1.268 77 L HN 0.678 nan 8.230 nan 0.000 0.407 78 F N 1.607 121.566 119.950 0.016 0.000 2.422 78 F HA 0.538 5.063 4.527 -0.002 0.000 0.333 78 F C 0.455 176.265 175.800 0.017 0.000 1.095 78 F CA -0.487 57.524 58.000 0.018 0.000 1.038 78 F CB 1.500 40.508 39.000 0.014 0.000 1.156 78 F HN 0.368 nan 8.300 nan 0.000 0.483 79 Q N 0.647 120.569 119.800 0.203 0.000 2.418 79 Q HA 0.299 4.637 4.340 -0.002 0.000 0.276 79 Q C -1.094 174.977 176.000 0.119 0.000 1.081 79 Q CA -1.039 54.839 55.803 0.125 0.000 0.864 79 Q CB 1.354 30.141 28.738 0.081 0.000 1.384 79 Q HN 0.500 nan 8.270 nan 0.000 0.467 80 D N 0.824 121.273 120.400 0.082 0.000 2.478 80 D HA 0.044 4.683 4.640 -0.002 0.000 0.234 80 D C -0.265 176.084 176.300 0.081 0.000 1.154 80 D CA 0.575 54.617 54.000 0.069 0.000 0.874 80 D CB 0.453 41.289 40.800 0.059 0.000 1.198 80 D HN 0.191 nan 8.370 nan 0.000 0.455 81 L N 2.988 124.254 121.223 0.071 0.000 2.255 81 L HA 0.131 4.469 4.340 -0.002 0.000 0.289 81 L C 0.463 177.430 176.870 0.161 0.000 1.046 81 L CA -0.841 54.060 54.840 0.102 0.000 0.816 81 L CB 0.802 42.880 42.059 0.031 0.000 1.197 81 L HN 0.120 nan 8.230 nan 0.000 0.427 82 Q N 3.695 123.587 119.800 0.153 0.000 2.337 82 Q HA 0.051 4.390 4.340 -0.002 0.000 0.270 82 Q C 0.001 176.123 176.000 0.202 0.000 1.002 82 Q CA 0.029 55.916 55.803 0.141 0.000 0.888 82 Q CB 0.935 29.726 28.738 0.088 0.000 1.222 82 Q HN 0.497 nan 8.270 nan 0.000 0.400 83 K N 2.188 122.679 120.400 0.153 0.000 2.440 83 K HA 0.221 4.539 4.320 -0.002 0.000 0.270 83 K C -2.247 174.321 176.600 -0.054 0.000 0.980 83 K CA -1.182 55.123 56.287 0.031 0.000 0.953 83 K CB -0.394 32.102 32.500 -0.006 0.000 0.925 83 K HN 0.168 nan 8.250 nan 0.000 0.497 84 P HA -0.075 nan 4.420 nan 0.000 0.269 84 P C 0.282 177.562 177.300 -0.033 0.000 1.217 84 P CA -0.200 62.884 63.100 -0.027 0.000 0.783 84 P CB 0.746 32.493 31.700 0.078 0.000 0.898 85 S N -0.544 115.165 115.700 0.015 0.000 2.481 85 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 85 S C 0.577 175.002 174.600 -0.291 0.000 0.996 85 S CA 0.637 58.784 58.200 -0.088 0.000 0.942 85 S CB -0.325 62.863 63.200 -0.019 0.000 0.768 85 S HN 0.398 nan 8.310 nan 0.000 0.520 86 Q N 0.154 119.590 119.800 -0.607 0.000 2.423 86 Q HA 0.417 4.755 4.340 -0.002 0.000 0.278 86 Q C -0.682 174.777 176.000 -0.900 0.000 1.097 86 Q CA -0.568 54.658 55.803 -0.960 0.000 0.809 86 Q CB 1.923 29.662 28.738 -1.665 0.000 1.391 86 Q HN 0.128 nan 8.270 nan 0.000 0.428 87 D N 0.475 120.483 120.400 -0.653 0.000 2.277 87 D HA -0.019 4.619 4.640 -0.002 0.000 0.209 87 D C 0.046 176.042 176.300 -0.506 0.000 0.970 87 D CA 0.915 54.660 54.000 -0.426 0.000 0.874 87 D CB 0.847 41.507 40.800 -0.232 0.000 0.982 87 D HN 0.546 nan 8.370 nan 0.000 0.504 88 E N -1.075 118.696 120.200 -0.715 0.000 2.266 88 E HA 0.340 4.689 4.350 -0.002 0.000 0.268 88 E C -0.839 175.105 176.600 -1.093 0.000 0.879 88 E CA -0.879 55.079 56.400 -0.737 0.000 0.762 88 E CB 0.593 30.135 29.700 -0.263 0.000 1.199 88 E HN -0.066 nan 8.360 nan 0.000 0.422 89 W N 2.695 123.182 121.300 -1.356 0.000 3.005 89 W HA 0.501 5.160 4.660 -0.002 0.000 0.374 89 W C 0.998 177.254 176.519 -0.438 0.000 1.076 89 W CA 0.320 57.164 57.345 -0.835 0.000 1.794 89 W CB 0.952 29.947 29.460 -0.776 0.000 1.113 89 W HN 1.099 nan 8.180 nan 0.000 0.584 90 G N 1.104 109.801 108.800 -0.171 0.000 2.528 90 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.262 90 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.262 90 G C 0.396 175.463 174.900 0.279 0.000 1.200 90 G CA 0.268 45.428 45.100 0.101 0.000 0.951 90 G HN 0.256 nan 8.290 nan 0.000 0.566 91 T N -2.772 111.941 114.554 0.264 0.000 2.816 91 T HA 0.556 4.905 4.350 -0.002 0.000 0.282 91 T C 1.651 176.639 174.700 0.480 0.000 0.993 91 T CA 1.009 63.305 62.100 0.327 0.000 0.994 91 T CB 1.016 70.000 68.868 0.193 0.000 1.025 91 T HN 1.032 nan 8.240 nan 0.000 0.529 92 T N 0.893 115.715 114.554 0.447 0.000 2.699 92 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 92 T C 1.814 176.613 174.700 0.164 0.000 1.036 92 T CA 1.424 63.693 62.100 0.282 0.000 1.147 92 T CB -0.497 68.410 68.868 0.065 0.000 0.862 92 T HN 0.469 nan 8.240 nan 0.000 0.446 93 L N 1.815 123.092 121.223 0.091 0.000 1.989 93 L HA -0.120 4.219 4.340 -0.002 0.000 0.211 93 L C 1.937 178.874 176.870 0.113 0.000 1.071 93 L CA 1.917 56.782 54.840 0.041 0.000 0.749 93 L CB -0.887 41.180 42.059 0.012 0.000 0.890 93 L HN 0.120 nan 8.230 nan 0.000 0.431 94 D N -0.166 120.329 120.400 0.159 0.000 2.123 94 D HA -0.197 4.441 4.640 -0.002 0.000 0.196 94 D C 2.144 178.576 176.300 0.220 0.000 0.992 94 D CA 1.662 55.762 54.000 0.167 0.000 0.833 94 D CB -0.207 40.692 40.800 0.164 0.000 0.954 94 D HN 0.521 nan 8.370 nan 0.000 0.455 95 A N 0.657 123.665 122.820 0.313 0.000 1.902 95 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 95 A C 2.167 179.928 177.584 0.295 0.000 1.181 95 A CA 1.654 53.878 52.037 0.311 0.000 0.623 95 A CB -0.490 18.834 19.000 0.541 0.000 0.818 95 A HN 0.143 nan 8.150 nan 0.000 0.443 96 M N -0.153 119.638 119.600 0.319 0.000 2.175 96 M HA -0.056 4.422 4.480 -0.002 0.000 0.264 96 M C 1.805 178.229 176.300 0.208 0.000 1.063 96 M CA 1.661 57.139 55.300 0.297 0.000 1.119 96 M CB -0.377 32.302 32.600 0.132 0.000 1.377 96 M HN 0.375 nan 8.290 nan 0.000 0.415 97 K N -0.595 119.895 120.400 0.150 0.000 2.026 97 K HA -0.088 4.230 4.320 -0.002 0.000 0.208 97 K C 1.985 178.658 176.600 0.122 0.000 1.048 97 K CA 1.479 57.835 56.287 0.115 0.000 0.929 97 K CB -0.439 32.115 32.500 0.090 0.000 0.713 97 K HN 0.427 nan 8.250 nan 0.000 0.439 98 A N 1.427 124.329 122.820 0.138 0.000 1.902 98 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 98 A C 2.353 179.988 177.584 0.084 0.000 1.181 98 A CA 1.887 53.996 52.037 0.119 0.000 0.623 98 A CB -0.698 18.408 19.000 0.176 0.000 0.818 98 A HN 0.350 nan 8.150 nan 0.000 0.443 99 A N -0.390 122.518 122.820 0.147 0.000 1.902 99 A HA -0.081 4.237 4.320 -0.002 0.000 0.217 99 A C 2.180 179.898 177.584 0.223 0.000 1.181 99 A CA 1.493 53.686 52.037 0.260 0.000 0.623 99 A CB -0.539 18.812 19.000 0.585 0.000 0.818 99 A HN 0.558 nan 8.150 nan 0.000 0.443 100 I N -0.505 120.177 120.570 0.187 0.000 2.315 100 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 100 I C 2.192 178.365 176.117 0.094 0.000 1.117 100 I CA 0.932 62.314 61.300 0.137 0.000 1.404 100 I CB 0.062 38.130 38.000 0.113 0.000 1.071 100 I HN 0.166 nan 8.210 nan 0.000 0.419 101 V N 0.772 120.734 119.914 0.081 0.000 2.295 101 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 101 V C 2.362 178.480 176.094 0.040 0.000 1.049 101 V CA 1.882 64.214 62.300 0.055 0.000 1.024 101 V CB -0.655 31.199 31.823 0.051 0.000 0.648 101 V HN 0.452 nan 8.190 nan 0.000 0.447 102 L N 0.180 121.421 121.223 0.031 0.000 2.017 102 L HA -0.138 4.200 4.340 -0.002 0.000 0.208 102 L C 2.479 179.357 176.870 0.013 0.000 1.073 102 L CA 1.973 56.806 54.840 -0.012 0.000 0.745 102 L CB -0.857 41.143 42.059 -0.099 0.000 0.894 102 L HN 0.272 nan 8.230 nan 0.000 0.432 103 E N 0.082 120.323 120.200 0.070 0.000 2.106 103 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 103 E C 2.202 178.834 176.600 0.053 0.000 0.984 103 E CA 1.141 57.586 56.400 0.075 0.000 0.806 103 E CB -0.200 29.571 29.700 0.118 0.000 0.750 103 E HN 0.564 nan 8.360 nan 0.000 0.458 104 K N 0.820 121.252 120.400 0.052 0.000 2.097 104 K HA -0.107 4.211 4.320 -0.002 0.000 0.206 104 K C 2.362 178.983 176.600 0.036 0.000 1.049 104 K CA 1.534 57.847 56.287 0.044 0.000 0.933 104 K CB -0.160 32.364 32.500 0.041 0.000 0.717 104 K HN 0.101 nan 8.250 nan 0.000 0.442 105 S N 1.164 116.879 115.700 0.026 0.000 2.383 105 S HA -0.098 4.371 4.470 -0.002 0.000 0.227 105 S C 2.034 176.645 174.600 0.019 0.000 1.026 105 S CA 0.788 59.000 58.200 0.019 0.000 0.981 105 S CB -0.485 62.721 63.200 0.009 0.000 0.818 105 S HN 0.187 nan 8.310 nan 0.000 0.472 106 L N 1.819 123.042 121.223 -0.000 0.000 2.056 106 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 106 L C 2.970 179.885 176.870 0.074 0.000 1.078 106 L CA 1.652 56.487 54.840 -0.009 0.000 0.749 106 L CB -0.809 41.169 42.059 -0.136 0.000 0.901 106 L HN 0.532 nan 8.230 nan 0.000 0.433 107 N N -0.321 118.422 118.700 0.073 0.000 2.120 107 N HA -0.273 4.466 4.740 -0.002 0.000 0.188 107 N C 1.970 177.524 175.510 0.074 0.000 1.024 107 N CA 1.151 54.255 53.050 0.089 0.000 0.852 107 N CB 0.151 38.681 38.487 0.071 0.000 1.003 107 N HN 0.211 nan 8.380 nan 0.000 0.424 108 Q N 0.922 120.756 119.800 0.057 0.000 2.124 108 Q HA 0.006 4.345 4.340 -0.002 0.000 0.202 108 Q C 1.773 177.808 176.000 0.057 0.000 0.977 108 Q CA 1.685 57.517 55.803 0.049 0.000 0.850 108 Q CB -0.415 28.346 28.738 0.038 0.000 0.901 108 Q HN 0.430 nan 8.270 nan 0.000 0.429 109 A N -0.024 122.836 122.820 0.066 0.000 1.902 109 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 109 A C 2.083 179.717 177.584 0.084 0.000 1.181 109 A CA 1.355 53.435 52.037 0.073 0.000 0.623 109 A CB -0.727 18.324 19.000 0.085 0.000 0.818 109 A HN 0.444 nan 8.150 nan 0.000 0.443 110 L N -0.683 120.605 121.223 0.107 0.000 2.017 110 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 110 L C 2.578 179.512 176.870 0.106 0.000 1.073 110 L CA 1.185 56.086 54.840 0.101 0.000 0.745 110 L CB -0.584 41.557 42.059 0.138 0.000 0.894 110 L HN 0.370 nan 8.230 nan 0.000 0.432 111 L N -0.567 120.708 121.223 0.087 0.000 2.046 111 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 111 L C 2.259 179.187 176.870 0.097 0.000 1.077 111 L CA 1.060 55.946 54.840 0.077 0.000 0.747 111 L CB -0.650 41.434 42.059 0.042 0.000 0.896 111 L HN 0.286 nan 8.230 nan 0.000 0.432 112 D N -0.011 120.433 120.400 0.074 0.000 2.117 112 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 112 D C 2.052 178.390 176.300 0.063 0.000 0.987 112 D CA 1.049 55.085 54.000 0.060 0.000 0.829 112 D CB -0.156 40.670 40.800 0.043 0.000 0.961 112 D HN 0.125 nan 8.370 nan 0.000 0.460 113 L N 0.508 121.771 121.223 0.067 0.000 2.093 113 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 113 L C 2.172 179.082 176.870 0.068 0.000 1.085 113 L CA 1.734 56.603 54.840 0.049 0.000 0.755 113 L CB -0.671 41.408 42.059 0.034 0.000 0.904 113 L HN 0.145 nan 8.230 nan 0.000 0.435 114 H N -0.261 118.826 119.070 0.028 0.000 2.353 114 H HA -0.121 4.434 4.556 -0.002 0.000 0.300 114 H C 1.946 177.291 175.328 0.028 0.000 1.090 114 H CA 1.640 57.710 56.048 0.037 0.000 1.327 114 H CB 0.178 29.963 29.762 0.039 0.000 1.383 114 H HN 0.462 nan 8.280 nan 0.000 0.508 115 A N 1.127 124.054 122.820 0.179 0.000 1.902 115 A HA -0.141 4.177 4.320 -0.002 0.000 0.217 115 A C 2.568 180.171 177.584 0.031 0.000 1.181 115 A CA 1.435 53.539 52.037 0.111 0.000 0.623 115 A CB -0.822 18.231 19.000 0.088 0.000 0.818 115 A HN 0.421 nan 8.150 nan 0.000 0.443 116 L N 0.150 121.381 121.223 0.013 0.000 2.017 116 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 116 L C 2.404 179.249 176.870 -0.042 0.000 1.073 116 L CA 2.442 57.272 54.840 -0.016 0.000 0.745 116 L CB -1.190 40.856 42.059 -0.022 0.000 0.894 116 L HN 0.290 nan 8.230 nan 0.000 0.432 117 G N -1.441 107.320 108.800 -0.064 0.000 2.440 117 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.218 117 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.218 117 G C 1.561 176.407 174.900 -0.091 0.000 1.154 117 G CA 0.991 46.039 45.100 -0.087 0.000 0.767 117 G HN 0.502 nan 8.290 nan 0.000 0.552 118 S N 1.132 116.762 115.700 -0.115 0.000 2.368 118 S HA -0.022 4.447 4.470 -0.002 0.000 0.225 118 S C 2.790 177.377 174.600 -0.022 0.000 1.030 118 S CA 1.224 59.385 58.200 -0.064 0.000 0.999 118 S CB -0.438 62.751 63.200 -0.018 0.000 0.844 118 S HN 0.602 nan 8.310 nan 0.000 0.459 119 A N 1.190 124.001 122.820 -0.015 0.000 1.972 119 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 119 A C 1.947 179.522 177.584 -0.016 0.000 1.169 119 A CA 1.088 53.119 52.037 -0.009 0.000 0.635 119 A CB -0.339 18.657 19.000 -0.007 0.000 0.810 119 A HN 0.385 nan 8.150 nan 0.000 0.446 120 Q N -1.342 118.443 119.800 -0.026 0.000 2.365 120 Q HA 0.332 4.671 4.340 -0.002 0.000 0.203 120 Q C 0.651 176.642 176.000 -0.015 0.000 0.929 120 Q CA 0.579 56.365 55.803 -0.027 0.000 0.948 120 Q CB -0.206 28.505 28.738 -0.046 0.000 1.043 120 Q HN 0.890 nan 8.270 nan 0.000 0.505 121 A N 2.307 125.121 122.820 -0.011 0.000 2.560 121 A HA -0.183 4.136 4.320 -0.002 0.000 0.299 121 A C -0.184 177.406 177.584 0.010 0.000 1.484 121 A CA 0.960 52.997 52.037 -0.001 0.000 0.749 121 A CB -1.603 17.399 19.000 0.004 0.000 1.072 121 A HN 0.273 nan 8.150 nan 0.000 0.426 122 D N 0.058 120.461 120.400 0.005 0.000 2.485 122 D HA 0.379 5.017 4.640 -0.002 0.000 0.256 122 D C -0.848 175.477 176.300 0.040 0.000 1.141 122 D CA -1.507 52.517 54.000 0.040 0.000 0.942 122 D CB 0.765 41.593 40.800 0.046 0.000 1.003 122 D HN 0.288 nan 8.370 nan 0.000 0.507 123 P HA -0.143 nan 4.420 nan 0.000 0.221 123 P C 1.386 178.733 177.300 0.077 0.000 1.150 123 P CA 0.659 63.785 63.100 0.043 0.000 0.800 123 P CB 0.289 32.018 31.700 0.048 0.000 0.787 124 H N 0.608 119.705 119.070 0.045 0.000 2.353 124 H HA -0.071 4.484 4.556 -0.002 0.000 0.300 124 H C 1.846 177.241 175.328 0.112 0.000 1.090 124 H CA 0.927 57.017 56.048 0.069 0.000 1.327 124 H CB -0.469 29.314 29.762 0.035 0.000 1.383 124 H HN -0.049 nan 8.280 nan 0.000 0.508 125 L N 0.927 122.269 121.223 0.199 0.000 2.017 125 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 125 L C 2.616 179.552 176.870 0.110 0.000 1.073 125 L CA 1.893 56.835 54.840 0.170 0.000 0.745 125 L CB -1.494 40.649 42.059 0.140 0.000 0.894 125 L HN 0.327 nan 8.230 nan 0.000 0.432 126 A N 0.057 122.860 122.820 -0.028 0.000 1.883 126 A HA -0.337 3.982 4.320 -0.002 0.000 0.217 126 A C 2.022 179.653 177.584 0.079 0.000 1.186 126 A CA 2.157 54.095 52.037 -0.165 0.000 0.624 126 A CB -0.989 17.819 19.000 -0.321 0.000 0.822 126 A HN 0.631 nan 8.150 nan 0.000 0.444 127 D N -1.709 118.719 120.400 0.047 0.000 2.117 127 D HA -0.199 4.439 4.640 -0.002 0.000 0.197 127 D C 1.669 177.991 176.300 0.036 0.000 0.987 127 D CA 1.517 55.533 54.000 0.026 0.000 0.829 127 D CB -0.256 40.523 40.800 -0.035 0.000 0.961 127 D HN 0.392 nan 8.370 nan 0.000 0.460 128 F N 0.759 120.657 119.950 -0.087 0.000 2.095 128 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 128 F C 1.814 177.742 175.800 0.212 0.000 1.104 128 F CA 1.419 59.447 58.000 0.045 0.000 1.232 128 F CB -0.242 38.772 39.000 0.023 0.000 0.987 128 F HN 0.020 nan 8.300 nan 0.000 0.475 129 L N -0.093 121.252 121.223 0.204 0.000 2.056 129 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 129 L C 2.367 179.319 176.870 0.137 0.000 1.078 129 L CA 1.561 56.510 54.840 0.181 0.000 0.749 129 L CB -0.816 41.389 42.059 0.242 0.000 0.901 129 L HN 0.154 nan 8.230 nan 0.000 0.433 130 E N -0.257 120.009 120.200 0.109 0.000 2.110 130 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 130 E C 2.297 178.845 176.600 -0.087 0.000 0.988 130 E CA 1.471 57.888 56.400 0.027 0.000 0.804 130 E CB 0.002 29.733 29.700 0.051 0.000 0.745 130 E HN 0.329 nan 8.360 nan 0.000 0.458 131 S N -0.510 115.063 115.700 -0.212 0.000 2.414 131 S HA -0.049 4.420 4.470 -0.002 0.000 0.227 131 S C 1.207 175.428 174.600 -0.633 0.000 1.022 131 S CA 0.843 58.767 58.200 -0.461 0.000 0.958 131 S CB -0.007 62.795 63.200 -0.664 0.000 0.797 131 S HN 0.369 nan 8.310 nan 0.000 0.493 132 H N -2.083 116.840 119.070 -0.245 0.000 3.046 132 H HA 0.384 4.938 4.556 -0.003 0.000 0.262 132 H C 0.615 175.577 175.328 -0.610 0.000 1.044 132 H CA 0.093 55.872 56.048 -0.448 0.000 1.209 132 H CB 0.502 29.859 29.762 -0.675 0.000 1.507 132 H HN 0.272 nan 8.280 nan 0.000 0.507 133 F N -0.978 118.910 119.950 -0.103 0.000 2.496 133 F HA 0.171 4.697 4.527 -0.002 0.000 0.274 133 F C 1.619 177.423 175.800 0.007 0.000 0.924 133 F CA -0.002 57.983 58.000 -0.025 0.000 1.147 133 F CB 0.096 39.084 39.000 -0.020 0.000 0.969 133 F HN -0.090 nan 8.300 nan 0.000 0.749 134 L N 0.212 121.536 121.223 0.168 0.000 2.017 134 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 134 L C 1.895 178.791 176.870 0.044 0.000 1.073 134 L CA 2.038 56.934 54.840 0.093 0.000 0.745 134 L CB -0.521 41.555 42.059 0.028 0.000 0.894 134 L HN 0.153 nan 8.230 nan 0.000 0.432 135 D N -0.182 120.221 120.400 0.006 0.000 2.149 135 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 135 D C 1.986 178.281 176.300 -0.008 0.000 0.972 135 D CA 0.827 54.819 54.000 -0.012 0.000 0.835 135 D CB 0.244 41.022 40.800 -0.036 0.000 0.966 135 D HN 0.147 nan 8.370 nan 0.000 0.476 136 E N 0.180 120.371 120.200 -0.015 0.000 2.085 136 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 136 E C 1.806 178.420 176.600 0.024 0.000 0.994 136 E CA 1.071 57.460 56.400 -0.018 0.000 0.801 136 E CB -0.140 29.523 29.700 -0.062 0.000 0.743 136 E HN 0.240 nan 8.360 nan 0.000 0.453 137 E N 0.014 120.255 120.200 0.069 0.000 2.047 137 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 137 E C 1.968 178.600 176.600 0.053 0.000 0.987 137 E CA 0.716 57.170 56.400 0.090 0.000 0.799 137 E CB -0.234 29.550 29.700 0.141 0.000 0.752 137 E HN 0.079 nan 8.360 nan 0.000 0.449 138 V N 1.067 121.003 119.914 0.037 0.000 2.332 138 V HA -0.298 3.820 4.120 -0.002 0.000 0.248 138 V C 2.225 178.324 176.094 0.008 0.000 1.055 138 V CA 2.189 64.500 62.300 0.019 0.000 1.038 138 V CB -0.407 31.420 31.823 0.007 0.000 0.651 138 V HN 0.272 nan 8.190 nan 0.000 0.450 139 K N -0.622 119.779 120.400 0.000 0.000 2.063 139 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 139 K C 2.091 178.685 176.600 -0.011 0.000 1.048 139 K CA 1.572 57.852 56.287 -0.012 0.000 0.928 139 K CB -0.394 32.094 32.500 -0.020 0.000 0.713 139 K HN 0.289 nan 8.250 nan 0.000 0.442 140 L N 1.495 122.719 121.223 0.001 0.000 2.056 140 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 140 L C 1.903 178.788 176.870 0.025 0.000 1.078 140 L CA 1.490 56.334 54.840 0.007 0.000 0.749 140 L CB -0.204 41.862 42.059 0.012 0.000 0.901 140 L HN 0.131 nan 8.230 nan 0.000 0.433 141 I N -0.553 120.037 120.570 0.033 0.000 2.315 141 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 141 I C 2.443 178.569 176.117 0.014 0.000 1.117 141 I CA 1.193 62.517 61.300 0.040 0.000 1.404 141 I CB -0.367 37.660 38.000 0.044 0.000 1.071 141 I HN 0.247 nan 8.210 nan 0.000 0.419 142 K N 1.888 122.286 120.400 -0.004 0.000 2.063 142 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 142 K C 2.052 178.616 176.600 -0.060 0.000 1.048 142 K CA 1.723 57.997 56.287 -0.023 0.000 0.928 142 K CB -0.278 32.209 32.500 -0.022 0.000 0.713 142 K HN 0.112 nan 8.250 nan 0.000 0.442 143 K N -0.114 120.234 120.400 -0.086 0.000 2.032 143 K HA -0.141 4.178 4.320 -0.002 0.000 0.209 143 K C 2.103 178.521 176.600 -0.304 0.000 1.048 143 K CA 1.933 58.091 56.287 -0.215 0.000 0.927 143 K CB -0.148 32.254 32.500 -0.164 0.000 0.712 143 K HN 0.187 nan 8.250 nan 0.000 0.441 144 M N -0.139 119.411 119.600 -0.084 0.000 2.117 144 M HA -0.099 4.380 4.480 -0.002 0.000 0.262 144 M C 2.278 178.585 176.300 0.012 0.000 1.065 144 M CA 1.746 57.059 55.300 0.022 0.000 1.114 144 M CB -0.450 32.234 32.600 0.141 0.000 1.361 144 M HN 0.410 nan 8.290 nan 0.000 0.408 145 G N 0.281 109.080 108.800 -0.003 0.000 2.418 145 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 145 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 145 G C 0.992 175.890 174.900 -0.003 0.000 1.158 145 G CA 1.126 46.229 45.100 0.004 0.000 0.771 145 G HN 0.339 nan 8.290 nan 0.000 0.545 146 D N 0.115 120.495 120.400 -0.032 0.000 2.104 146 D HA -0.083 4.556 4.640 -0.002 0.000 0.194 146 D C 2.090 178.442 176.300 0.086 0.000 0.994 146 D CA 1.018 55.015 54.000 -0.005 0.000 0.830 146 D CB -0.565 40.203 40.800 -0.053 0.000 0.959 146 D HN 0.557 nan 8.370 nan 0.000 0.452 147 H N -0.478 118.601 119.070 0.015 0.000 2.319 147 H HA -0.101 4.453 4.556 -0.003 0.000 0.299 147 H C 2.099 177.314 175.328 -0.189 0.000 1.092 147 H CA 0.365 56.411 56.048 -0.003 0.000 1.302 147 H CB -0.009 29.740 29.762 -0.022 0.000 1.373 147 H HN 0.005 nan 8.280 nan 0.000 0.497 148 L N 0.573 121.799 121.223 0.004 0.000 2.013 148 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 148 L C 2.307 179.130 176.870 -0.080 0.000 1.073 148 L CA 1.832 56.634 54.840 -0.064 0.000 0.753 148 L CB -0.748 41.307 42.059 -0.007 0.000 0.890 148 L HN 0.198 nan 8.230 nan 0.000 0.432 149 T N -0.637 113.898 114.554 -0.031 0.000 2.746 149 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 149 T C 1.673 176.351 174.700 -0.037 0.000 1.039 149 T CA 1.832 63.918 62.100 -0.023 0.000 1.142 149 T CB -0.359 68.511 68.868 0.003 0.000 0.866 149 T HN 0.420 nan 8.240 nan 0.000 0.444 150 N N 0.575 119.258 118.700 -0.027 0.000 2.142 150 N HA 0.085 4.824 4.740 -0.002 0.000 0.186 150 N C 1.764 177.175 175.510 -0.165 0.000 1.023 150 N CA 0.785 53.828 53.050 -0.012 0.000 0.852 150 N CB -0.244 38.350 38.487 0.178 0.000 0.998 150 N HN 0.318 nan 8.380 nan 0.000 0.424 151 I N 0.934 121.242 120.570 -0.436 0.000 2.179 151 I HA -0.312 3.856 4.170 -0.002 0.000 0.242 151 I C 2.145 178.135 176.117 -0.211 0.000 1.088 151 I CA 1.298 62.295 61.300 -0.505 0.000 1.357 151 I CB -0.258 37.366 38.000 -0.627 0.000 1.051 151 I HN 0.228 nan 8.210 nan 0.000 0.409 152 Q N 0.447 120.160 119.800 -0.144 0.000 2.124 152 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 152 Q C 2.238 178.211 176.000 -0.045 0.000 0.977 152 Q CA 1.647 57.407 55.803 -0.072 0.000 0.850 152 Q CB -0.220 28.489 28.738 -0.049 0.000 0.901 152 Q HN 0.569 nan 8.270 nan 0.000 0.429 153 R N 0.177 120.654 120.500 -0.039 0.000 2.189 153 R HA -0.046 4.292 4.340 -0.002 0.000 0.218 153 R C 1.581 177.877 176.300 -0.007 0.000 1.074 153 R CA 0.935 57.026 56.100 -0.014 0.000 0.991 153 R CB -0.239 30.060 30.300 -0.002 0.000 0.883 153 R HN 0.173 nan 8.270 nan 0.000 0.457 154 L N 0.862 122.075 121.223 -0.017 0.000 2.558 154 L HA 0.052 4.391 4.340 -0.002 0.000 0.225 154 L C 1.873 178.746 176.870 0.005 0.000 1.128 154 L CA -0.124 54.718 54.840 0.004 0.000 0.868 154 L CB 0.237 42.307 42.059 0.018 0.000 1.006 154 L HN 0.032 nan 8.230 nan 0.000 0.454 155 V N -0.031 119.878 119.914 -0.008 0.000 2.223 155 V HA -0.117 4.002 4.120 -0.002 0.000 0.244 155 V C 2.020 178.120 176.094 0.009 0.000 1.045 155 V CA 1.604 63.904 62.300 0.001 0.000 1.000 155 V CB -1.312 30.508 31.823 -0.005 0.000 0.635 155 V HN 0.618 nan 8.190 nan 0.000 0.445 156 G N -0.108 108.696 108.800 0.007 0.000 2.652 156 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.318 156 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.318 156 G C 1.085 175.991 174.900 0.010 0.000 1.295 156 G CA 0.983 46.089 45.100 0.009 0.000 0.999 156 G HN 0.761 nan 8.290 nan 0.000 0.548 157 S N -0.298 115.409 115.700 0.011 0.000 2.539 157 S HA 0.271 4.739 4.470 -0.002 0.000 0.221 157 S C 0.548 175.156 174.600 0.013 0.000 0.987 157 S CA 0.837 59.044 58.200 0.011 0.000 0.929 157 S CB -0.054 63.151 63.200 0.009 0.000 0.832 157 S HN 0.479 nan 8.310 nan 0.000 0.492 158 Q N 1.038 120.849 119.800 0.017 0.000 2.965 158 Q HA 0.466 4.805 4.340 -0.002 0.000 0.288 158 Q C 0.706 176.723 176.000 0.028 0.000 0.974 158 Q CA -0.064 55.751 55.803 0.020 0.000 0.849 158 Q CB 0.794 29.544 28.738 0.020 0.000 1.280 158 Q HN 0.364 nan 8.270 nan 0.000 0.441 159 A N 0.973 123.810 122.820 0.028 0.000 1.902 159 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 159 A C 1.954 179.569 177.584 0.051 0.000 1.181 159 A CA 2.028 54.086 52.037 0.035 0.000 0.623 159 A CB -0.580 18.440 19.000 0.033 0.000 0.818 159 A HN 0.611 nan 8.150 nan 0.000 0.443 160 G N -0.042 108.786 108.800 0.048 0.000 2.446 160 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 160 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 160 G C 1.510 176.459 174.900 0.082 0.000 1.168 160 G CA 1.280 46.415 45.100 0.058 0.000 0.771 160 G HN 0.550 nan 8.290 nan 0.000 0.551 161 L N 1.602 122.863 121.223 0.063 0.000 2.012 161 L HA 0.087 4.426 4.340 -0.002 0.000 0.210 161 L C 2.786 179.739 176.870 0.137 0.000 1.073 161 L CA 2.622 57.516 54.840 0.091 0.000 0.748 161 L CB -1.047 41.045 42.059 0.055 0.000 0.891 161 L HN 0.164 nan 8.230 nan 0.000 0.431 162 G N -1.346 107.511 108.800 0.095 0.000 2.422 162 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 162 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 162 G C 1.518 176.486 174.900 0.113 0.000 1.146 162 G CA 0.799 45.952 45.100 0.089 0.000 0.769 162 G HN 0.564 nan 8.290 nan 0.000 0.547 163 E N -0.869 119.401 120.200 0.117 0.000 2.072 163 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 163 E C 2.037 178.737 176.600 0.166 0.000 0.985 163 E CA 0.677 57.156 56.400 0.132 0.000 0.801 163 E CB -0.289 29.489 29.700 0.130 0.000 0.750 163 E HN 0.507 nan 8.360 nan 0.000 0.452 164 Y N 1.059 121.383 120.300 0.040 0.000 2.145 164 Y HA -0.212 4.337 4.550 -0.002 0.000 0.286 164 Y C 1.888 177.787 175.900 -0.001 0.000 1.145 164 Y CA 1.757 59.861 58.100 0.007 0.000 1.148 164 Y CB -0.265 38.193 38.460 -0.004 0.000 0.981 164 Y HN 0.031 nan 8.280 nan 0.000 0.507 165 L N -1.307 119.953 121.223 0.061 0.000 2.083 165 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 165 L C 2.341 179.166 176.870 -0.075 0.000 1.083 165 L CA 1.502 56.315 54.840 -0.045 0.000 0.752 165 L CB -0.733 41.368 42.059 0.070 0.000 0.899 165 L HN 0.287 nan 8.230 nan 0.000 0.433 166 F N 0.911 120.780 119.950 -0.135 0.000 2.134 166 F HA -0.236 4.290 4.527 -0.002 0.000 0.299 166 F C 2.664 178.323 175.800 -0.236 0.000 1.097 166 F CA 1.771 59.668 58.000 -0.172 0.000 1.264 166 F CB -0.181 38.721 39.000 -0.163 0.000 1.001 166 F HN 0.068 nan 8.300 nan 0.000 0.479 167 E N 0.403 120.477 120.200 -0.210 0.000 2.110 167 E HA -0.197 4.151 4.350 -0.002 0.000 0.193 167 E C 2.258 178.606 176.600 -0.420 0.000 0.988 167 E CA 0.938 57.130 56.400 -0.347 0.000 0.804 167 E CB -0.078 29.480 29.700 -0.236 0.000 0.745 167 E HN 0.323 nan 8.360 nan 0.000 0.458 168 R N -0.107 120.111 120.500 -0.471 0.000 2.073 168 R HA 0.040 4.378 4.340 -0.002 0.000 0.229 168 R C 2.443 178.685 176.300 -0.097 0.000 1.120 168 R CA 0.693 56.554 56.100 -0.398 0.000 0.967 168 R CB -0.287 29.674 30.300 -0.566 0.000 0.862 168 R HN 0.291 nan 8.270 nan 0.000 0.436 169 L N -0.874 120.220 121.223 -0.216 0.000 2.556 169 L HA 0.120 4.458 4.340 -0.002 0.000 0.226 169 L C 1.578 178.301 176.870 -0.245 0.000 1.089 169 L CA 0.468 55.206 54.840 -0.168 0.000 0.864 169 L CB 0.231 42.217 42.059 -0.121 0.000 1.067 169 L HN 0.062 nan 8.230 nan 0.000 0.477 170 T N -0.302 113.977 114.554 -0.457 0.000 3.045 170 T HA 0.257 4.605 4.350 -0.002 0.000 0.239 170 T C 0.818 175.197 174.700 -0.536 0.000 1.008 170 T CA 0.063 61.818 62.100 -0.575 0.000 1.143 170 T CB 0.273 68.520 68.868 -1.035 0.000 0.894 170 T HN -0.082 nan 8.240 nan 0.000 0.451 171 L N 2.056 122.895 121.223 -0.639 0.000 2.418 171 L HA 0.494 4.832 4.340 -0.002 0.000 0.265 171 L C 0.690 177.461 176.870 -0.165 0.000 1.143 171 L CA -0.916 53.668 54.840 -0.427 0.000 0.809 171 L CB 0.145 41.908 42.059 -0.494 0.000 1.124 171 L HN 0.106 nan 8.230 nan 0.000 0.456 172 K N 2.919 123.260 120.400 -0.098 0.000 2.322 172 K HA 0.340 4.659 4.320 -0.002 0.000 0.283 172 K C -0.354 176.281 176.600 0.057 0.000 1.042 172 K CA -0.258 55.989 56.287 -0.068 0.000 0.958 172 K CB 0.006 32.488 32.500 -0.030 0.000 0.984 172 K HN 0.906 nan 8.250 nan 0.000 0.473 173 H N 0.000 119.065 119.070 -0.008 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 173 H CA 0.000 56.082 56.048 0.057 0.000 1.023 173 H CB 0.000 29.724 29.762 -0.064 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496