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 1rci_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQVRQNFHQD CEAGLNRTVN LKFYSSYVYL SMASYFNRDD VALSNFAKFF DATA SEQUENCE RERSEEEKEH AEKLIEYQNQ RGGRVFLQSV EKPERDDWAN GLEALQTALK DATA SEQUENCE LQKSVNQALL DLHAVAADKS DPHMTDFLES PYLSESVETI KKLGDHITSL DATA SEQUENCE KKLWSSHPGM AEYLFNKHTL G 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 0.000 174.592 174.600 -0.014 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 Q N 2.961 122.749 119.800 -0.021 0.000 2.364 3 Q HA 0.019 4.359 4.340 -0.001 0.000 0.207 3 Q C 1.071 177.050 176.000 -0.035 0.000 0.970 3 Q CA 1.640 57.429 55.803 -0.024 0.000 0.888 3 Q CB -0.171 28.554 28.738 -0.023 0.000 0.951 3 Q HN 0.480 nan 8.270 nan 0.000 0.469 4 V N 0.804 120.688 119.914 -0.050 0.000 2.725 4 V HA -0.029 4.091 4.120 -0.001 0.000 0.247 4 V C 1.394 177.437 176.094 -0.086 0.000 1.058 4 V CA 0.359 62.613 62.300 -0.077 0.000 1.080 4 V CB -0.337 31.425 31.823 -0.103 0.000 0.713 4 V HN 0.305 nan 8.190 nan 0.000 0.465 5 R N 1.771 122.237 120.500 -0.057 0.000 2.480 5 R HA 0.061 4.401 4.340 -0.001 0.000 0.303 5 R C -0.105 176.190 176.300 -0.008 0.000 0.985 5 R CA 0.605 56.690 56.100 -0.025 0.000 1.051 5 R CB 0.005 30.330 30.300 0.042 0.000 0.935 5 R HN 0.458 nan 8.270 nan 0.000 0.410 6 Q N 3.623 123.419 119.800 -0.007 0.000 2.281 6 Q HA 0.055 4.394 4.340 -0.001 0.000 0.263 6 Q C -1.043 174.985 176.000 0.047 0.000 0.989 6 Q CA -0.568 55.240 55.803 0.008 0.000 0.852 6 Q CB 1.289 30.011 28.738 -0.028 0.000 1.337 6 Q HN 0.781 nan 8.270 nan 0.000 0.418 7 N N 2.252 120.999 118.700 0.077 0.000 2.721 7 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 7 N C -1.984 173.653 175.510 0.211 0.000 1.072 7 N CA 0.821 53.937 53.050 0.110 0.000 0.710 7 N CB -0.831 37.701 38.487 0.076 0.000 0.993 7 N HN 0.445 nan 8.380 nan 0.000 0.547 8 F N 1.492 121.444 119.950 0.004 0.000 2.434 8 F HA 0.375 4.902 4.527 -0.001 0.000 0.367 8 F C 0.268 176.089 175.800 0.034 0.000 1.093 8 F CA -1.217 56.790 58.000 0.011 0.000 1.085 8 F CB 0.349 39.319 39.000 -0.050 0.000 1.322 8 F HN 0.187 nan 8.300 nan 0.000 0.452 9 H N 4.272 123.187 119.070 -0.258 0.000 2.707 9 H HA 0.123 4.678 4.556 -0.001 0.000 0.359 9 H C 1.477 176.520 175.328 -0.476 0.000 1.113 9 H CA 0.484 56.364 56.048 -0.280 0.000 1.422 9 H CB 1.244 30.912 29.762 -0.156 0.000 1.443 9 H HN 0.651 nan 8.280 nan 0.000 0.591 10 Q N 2.702 122.094 119.800 -0.680 0.000 2.226 10 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 10 Q C 0.437 176.293 176.000 -0.240 0.000 0.975 10 Q CA 1.666 57.203 55.803 -0.444 0.000 0.866 10 Q CB 0.064 28.577 28.738 -0.375 0.000 0.915 10 Q HN 0.695 nan 8.270 nan 0.000 0.440 11 D N 0.552 120.947 120.400 -0.009 0.000 2.224 11 D HA -0.024 4.615 4.640 -0.001 0.000 0.205 11 D C 1.756 178.040 176.300 -0.027 0.000 0.965 11 D CA 0.867 54.896 54.000 0.048 0.000 0.852 11 D CB -0.204 40.690 40.800 0.157 0.000 0.947 11 D HN 0.324 nan 8.370 nan 0.000 0.494 12 C N 0.402 119.642 119.300 -0.099 0.000 2.475 12 C HA -0.003 4.456 4.460 -0.001 0.000 0.279 12 C C 2.565 177.477 174.990 -0.130 0.000 1.322 12 C CA 0.029 58.990 59.018 -0.095 0.000 1.734 12 C CB -0.477 27.209 27.740 -0.089 0.000 2.005 12 C HN 0.420 nan 8.230 nan 0.000 0.495 13 E N 1.437 121.379 120.200 -0.430 0.000 2.031 13 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 13 E C 2.208 178.802 176.600 -0.009 0.000 0.994 13 E CA 1.499 57.773 56.400 -0.211 0.000 0.800 13 E CB -0.196 29.295 29.700 -0.348 0.000 0.752 13 E HN 0.552 nan 8.360 nan 0.000 0.447 14 A N 0.695 123.478 122.820 -0.063 0.000 1.902 14 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 14 A C 2.436 180.028 177.584 0.014 0.000 1.181 14 A CA 1.674 53.695 52.037 -0.026 0.000 0.623 14 A CB -1.193 17.771 19.000 -0.059 0.000 0.818 14 A HN 0.469 nan 8.150 nan 0.000 0.443 15 G N -0.389 108.419 108.800 0.014 0.000 2.422 15 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.218 15 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.218 15 G C 1.564 176.500 174.900 0.059 0.000 1.146 15 G CA 0.963 46.083 45.100 0.033 0.000 0.769 15 G HN 0.421 nan 8.290 nan 0.000 0.547 16 L N 0.277 121.558 121.223 0.095 0.000 2.017 16 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 16 L C 2.755 179.689 176.870 0.106 0.000 1.073 16 L CA 0.916 55.832 54.840 0.126 0.000 0.745 16 L CB -0.302 41.894 42.059 0.229 0.000 0.894 16 L HN 0.155 nan 8.230 nan 0.000 0.432 17 N N -0.483 118.288 118.700 0.118 0.000 2.120 17 N HA -0.182 4.558 4.740 -0.001 0.000 0.188 17 N C 1.931 177.500 175.510 0.098 0.000 1.024 17 N CA 0.839 53.965 53.050 0.128 0.000 0.852 17 N CB -0.303 38.278 38.487 0.156 0.000 1.003 17 N HN 0.129 nan 8.380 nan 0.000 0.424 18 R N 1.013 121.555 120.500 0.071 0.000 2.073 18 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 18 R C 2.158 178.489 176.300 0.053 0.000 1.134 18 R CA 1.765 57.898 56.100 0.055 0.000 0.952 18 R CB -1.276 29.044 30.300 0.034 0.000 0.850 18 R HN 0.482 nan 8.270 nan 0.000 0.433 19 T N -1.755 112.824 114.554 0.042 0.000 2.867 19 T HA -0.057 4.292 4.350 -0.001 0.000 0.268 19 T C 2.117 176.822 174.700 0.007 0.000 1.057 19 T CA 1.264 63.380 62.100 0.027 0.000 1.136 19 T CB -0.627 68.247 68.868 0.010 0.000 0.874 19 T HN -0.037 nan 8.240 nan 0.000 0.466 20 V N 2.874 122.789 119.914 0.001 0.000 2.287 20 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 20 V C 2.944 178.993 176.094 -0.074 0.000 1.053 20 V CA 2.143 64.395 62.300 -0.081 0.000 1.027 20 V CB -0.854 30.965 31.823 -0.007 0.000 0.646 20 V HN 0.657 nan 8.190 nan 0.000 0.447 21 N N -0.074 118.687 118.700 0.102 0.000 2.166 21 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 21 N C 1.985 177.622 175.510 0.211 0.000 1.019 21 N CA 1.285 54.469 53.050 0.224 0.000 0.856 21 N CB -0.122 38.472 38.487 0.178 0.000 0.993 21 N HN 0.358 nan 8.380 nan 0.000 0.426 22 L N 1.708 123.009 121.223 0.131 0.000 2.046 22 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 22 L C 2.026 179.018 176.870 0.202 0.000 1.077 22 L CA 1.635 56.573 54.840 0.163 0.000 0.747 22 L CB -0.773 41.346 42.059 0.100 0.000 0.896 22 L HN 0.115 nan 8.230 nan 0.000 0.432 23 K N -0.611 119.839 120.400 0.083 0.000 2.097 23 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 23 K C 2.051 178.706 176.600 0.092 0.000 1.050 23 K CA 1.072 57.385 56.287 0.043 0.000 0.938 23 K CB -0.481 31.972 32.500 -0.078 0.000 0.718 23 K HN 0.220 nan 8.250 nan 0.000 0.442 24 F N 0.062 120.105 119.950 0.155 0.000 2.146 24 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 24 F C 2.438 178.337 175.800 0.165 0.000 1.096 24 F CA 0.645 58.720 58.000 0.124 0.000 1.275 24 F CB -1.151 37.900 39.000 0.086 0.000 1.008 24 F HN 0.083 nan 8.300 nan 0.000 0.480 25 Y N 0.615 121.089 120.300 0.290 0.000 2.207 25 Y HA -0.256 4.294 4.550 -0.001 0.000 0.287 25 Y C 2.484 178.497 175.900 0.189 0.000 1.156 25 Y CA 1.732 59.974 58.100 0.237 0.000 1.182 25 Y CB -0.617 37.944 38.460 0.169 0.000 0.979 25 Y HN -0.043 nan 8.280 nan 0.000 0.521 26 S N -0.210 115.558 115.700 0.113 0.000 2.348 26 S HA -0.227 4.242 4.470 -0.001 0.000 0.221 26 S C 2.243 176.857 174.600 0.025 0.000 1.033 26 S CA 1.595 59.781 58.200 -0.023 0.000 1.010 26 S CB -0.863 62.421 63.200 0.139 0.000 0.891 26 S HN 0.720 nan 8.310 nan 0.000 0.442 27 S N 0.988 116.801 115.700 0.188 0.000 2.383 27 S HA -0.165 4.305 4.470 -0.001 0.000 0.229 27 S C 1.778 176.512 174.600 0.225 0.000 1.030 27 S CA 1.108 59.452 58.200 0.240 0.000 1.002 27 S CB -0.810 62.526 63.200 0.227 0.000 0.829 27 S HN 0.472 nan 8.310 nan 0.000 0.467 28 Y N 2.447 122.750 120.300 0.005 0.000 2.181 28 Y HA -0.010 4.540 4.550 -0.001 0.000 0.288 28 Y C 2.535 178.360 175.900 -0.126 0.000 1.146 28 Y CA 0.393 58.471 58.100 -0.036 0.000 1.164 28 Y CB -0.839 37.602 38.460 -0.031 0.000 0.982 28 Y HN 0.165 nan 8.280 nan 0.000 0.515 29 V N -0.972 118.790 119.914 -0.253 0.000 2.343 29 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 29 V C 2.040 177.858 176.094 -0.461 0.000 1.051 29 V CA 1.975 64.010 62.300 -0.442 0.000 1.036 29 V CB -0.944 30.486 31.823 -0.655 0.000 0.654 29 V HN 0.307 nan 8.190 nan 0.000 0.451 30 Y N -0.593 119.556 120.300 -0.251 0.000 2.224 30 Y HA -0.167 4.382 4.550 -0.000 0.000 0.289 30 Y C 2.136 177.970 175.900 -0.111 0.000 1.146 30 Y CA 1.324 59.284 58.100 -0.233 0.000 1.182 30 Y CB -0.565 37.826 38.460 -0.115 0.000 0.983 30 Y HN 0.202 nan 8.280 nan 0.000 0.524 31 L N -0.996 120.297 121.223 0.118 0.000 2.056 31 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 31 L C 2.570 179.492 176.870 0.086 0.000 1.078 31 L CA 2.009 56.930 54.840 0.134 0.000 0.749 31 L CB -1.125 41.050 42.059 0.194 0.000 0.901 31 L HN 0.150 nan 8.230 nan 0.000 0.433 32 S N -0.849 114.847 115.700 -0.008 0.000 2.359 32 S HA -0.244 4.225 4.470 -0.001 0.000 0.224 32 S C 2.035 176.714 174.600 0.132 0.000 1.035 32 S CA 1.916 60.164 58.200 0.080 0.000 1.018 32 S CB -0.255 63.032 63.200 0.145 0.000 0.876 32 S HN 0.527 nan 8.310 nan 0.000 0.448 33 M N 0.862 120.302 119.600 -0.266 0.000 2.117 33 M HA -0.069 4.410 4.480 -0.001 0.000 0.262 33 M C 2.520 179.033 176.300 0.355 0.000 1.065 33 M CA 1.545 56.619 55.300 -0.377 0.000 1.114 33 M CB -0.674 31.300 32.600 -1.045 0.000 1.361 33 M HN 0.498 nan 8.290 nan 0.000 0.408 34 A N -0.204 122.825 122.820 0.348 0.000 1.972 34 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 34 A C 2.287 180.093 177.584 0.370 0.000 1.169 34 A CA 2.061 54.373 52.037 0.458 0.000 0.635 34 A CB -0.653 18.538 19.000 0.317 0.000 0.810 34 A HN 0.464 nan 8.150 nan 0.000 0.446 35 S N -1.823 114.044 115.700 0.278 0.000 2.387 35 S HA -0.099 4.370 4.470 -0.001 0.000 0.226 35 S C 1.801 176.526 174.600 0.209 0.000 1.026 35 S CA 1.143 59.471 58.200 0.213 0.000 0.972 35 S CB -0.531 62.772 63.200 0.171 0.000 0.814 35 S HN 0.723 nan 8.310 nan 0.000 0.477 36 Y N 1.614 121.985 120.300 0.118 0.000 2.181 36 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 36 Y C 1.513 177.320 175.900 -0.155 0.000 1.146 36 Y CA 1.261 59.345 58.100 -0.026 0.000 1.164 36 Y CB -0.485 37.971 38.460 -0.007 0.000 0.982 36 Y HN 0.196 nan 8.280 nan 0.000 0.515 37 F N 0.150 120.200 119.950 0.166 0.000 2.502 37 F HA -0.044 4.483 4.527 -0.001 0.000 0.298 37 F C 1.715 177.524 175.800 0.015 0.000 1.111 37 F CA 1.288 59.326 58.000 0.064 0.000 1.445 37 F CB -0.553 38.615 39.000 0.279 0.000 1.081 37 F HN 0.130 nan 8.300 nan 0.000 0.558 38 N N -0.604 118.183 118.700 0.145 0.000 2.336 38 N HA 0.055 4.794 4.740 -0.001 0.000 0.189 38 N C 0.231 175.749 175.510 0.013 0.000 1.113 38 N CA -0.230 52.878 53.050 0.096 0.000 0.858 38 N CB 0.196 38.751 38.487 0.113 0.000 0.970 38 N HN 0.062 nan 8.380 nan 0.000 0.471 39 R N 1.560 122.016 120.500 -0.073 0.000 2.698 39 R HA -0.055 4.285 4.340 -0.001 0.000 0.266 39 R C 1.070 177.324 176.300 -0.078 0.000 1.026 39 R CA 0.173 56.212 56.100 -0.102 0.000 1.102 39 R CB 0.413 30.581 30.300 -0.221 0.000 0.978 39 R HN 0.352 nan 8.270 nan 0.000 0.436 40 D N 2.177 122.549 120.400 -0.047 0.000 2.218 40 D HA -0.204 4.435 4.640 -0.001 0.000 0.204 40 D C 0.518 176.793 176.300 -0.041 0.000 0.976 40 D CA 1.321 55.304 54.000 -0.028 0.000 0.853 40 D CB -0.028 40.763 40.800 -0.015 0.000 0.939 40 D HN 0.640 nan 8.370 nan 0.000 0.481 41 D N 0.554 120.912 120.400 -0.070 0.000 2.340 41 D HA -0.036 4.603 4.640 -0.001 0.000 0.220 41 D C 1.761 177.998 176.300 -0.105 0.000 1.039 41 D CA -0.007 53.950 54.000 -0.071 0.000 0.866 41 D CB 0.437 41.200 40.800 -0.062 0.000 0.913 41 D HN 0.295 nan 8.370 nan 0.000 0.523 42 V N 0.187 120.009 119.914 -0.153 0.000 2.948 42 V HA 0.342 4.462 4.120 -0.001 0.000 0.234 42 V C 1.428 177.501 176.094 -0.036 0.000 1.205 42 V CA 0.392 62.584 62.300 -0.179 0.000 1.234 42 V CB -0.606 30.917 31.823 -0.500 0.000 1.020 42 V HN 0.302 nan 8.190 nan 0.000 0.491 43 A N 0.742 123.554 122.820 -0.014 0.000 2.783 43 A HA -0.221 4.099 4.320 -0.001 0.000 0.292 43 A C 0.260 177.907 177.584 0.104 0.000 1.495 43 A CA 1.009 53.076 52.037 0.051 0.000 0.787 43 A CB -2.187 16.840 19.000 0.045 0.000 1.017 43 A HN 0.493 nan 8.150 nan 0.000 0.516 44 L N 0.916 122.242 121.223 0.172 0.000 2.475 44 L HA 0.199 4.538 4.340 -0.001 0.000 0.253 44 L C 1.861 178.876 176.870 0.243 0.000 1.137 44 L CA 0.128 55.088 54.840 0.199 0.000 1.058 44 L CB 0.508 42.632 42.059 0.109 0.000 1.382 44 L HN 0.704 nan 8.230 nan 0.000 0.416 45 S N 0.728 116.517 115.700 0.148 0.000 2.381 45 S HA -0.266 4.203 4.470 -0.001 0.000 0.230 45 S C 1.543 176.198 174.600 0.092 0.000 1.052 45 S CA 1.857 60.124 58.200 0.111 0.000 1.068 45 S CB -0.200 63.031 63.200 0.051 0.000 0.918 45 S HN 0.635 nan 8.310 nan 0.000 0.448 46 N N 0.939 119.669 118.700 0.051 0.000 2.270 46 N HA 0.138 4.877 4.740 -0.001 0.000 0.181 46 N C 1.317 176.773 175.510 -0.090 0.000 1.016 46 N CA 0.976 53.994 53.050 -0.054 0.000 0.870 46 N CB -0.738 37.648 38.487 -0.167 0.000 0.979 46 N HN 0.470 nan 8.380 nan 0.000 0.431 47 F N 1.552 121.381 119.950 -0.201 0.000 2.134 47 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 47 F C 2.358 178.010 175.800 -0.247 0.000 1.097 47 F CA 1.073 58.843 58.000 -0.383 0.000 1.264 47 F CB -0.577 38.070 39.000 -0.588 0.000 1.001 47 F HN 0.019 nan 8.300 nan 0.000 0.479 48 A N -0.334 122.627 122.820 0.235 0.000 1.877 48 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 48 A C 2.255 179.942 177.584 0.172 0.000 1.186 48 A CA 1.846 54.075 52.037 0.320 0.000 0.620 48 A CB -0.757 18.434 19.000 0.318 0.000 0.822 48 A HN 0.332 nan 8.150 nan 0.000 0.443 49 K N -1.546 118.903 120.400 0.082 0.000 2.057 49 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 49 K C 1.806 178.401 176.600 -0.008 0.000 1.049 49 K CA 1.698 58.004 56.287 0.031 0.000 0.931 49 K CB -0.331 32.169 32.500 0.001 0.000 0.714 49 K HN 0.417 nan 8.250 nan 0.000 0.440 50 F N 0.721 120.516 119.950 -0.257 0.000 2.102 50 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 50 F C 1.518 177.131 175.800 -0.313 0.000 1.105 50 F CA 1.421 59.192 58.000 -0.382 0.000 1.239 50 F CB -0.327 38.284 39.000 -0.647 0.000 0.991 50 F HN -0.041 nan 8.300 nan 0.000 0.474 51 F N 0.365 120.221 119.950 -0.157 0.000 2.325 51 F HA 0.046 4.573 4.527 -0.001 0.000 0.299 51 F C 2.576 178.267 175.800 -0.181 0.000 1.090 51 F CA 1.045 58.906 58.000 -0.233 0.000 1.392 51 F CB -1.073 37.972 39.000 0.074 0.000 1.053 51 F HN -0.080 nan 8.300 nan 0.000 0.521 52 R N 0.514 121.052 120.500 0.062 0.000 2.073 52 R HA -0.120 4.220 4.340 -0.001 0.000 0.229 52 R C 2.041 178.304 176.300 -0.062 0.000 1.120 52 R CA 1.463 57.586 56.100 0.039 0.000 0.967 52 R CB -0.128 30.208 30.300 0.060 0.000 0.862 52 R HN 0.227 nan 8.270 nan 0.000 0.436 53 E N -0.302 119.812 120.200 -0.143 0.000 2.047 53 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 53 E C 2.095 178.519 176.600 -0.293 0.000 0.987 53 E CA 1.028 57.318 56.400 -0.184 0.000 0.799 53 E CB 0.069 29.663 29.700 -0.177 0.000 0.752 53 E HN 0.199 nan 8.360 nan 0.000 0.449 54 R N 0.291 120.483 120.500 -0.514 0.000 2.139 54 R HA -0.135 4.205 4.340 -0.001 0.000 0.243 54 R C 2.515 178.521 176.300 -0.489 0.000 1.145 54 R CA 1.138 56.791 56.100 -0.746 0.000 0.976 54 R CB -0.547 28.863 30.300 -1.483 0.000 0.866 54 R HN 0.098 nan 8.270 nan 0.000 0.449 55 S N 0.691 116.249 115.700 -0.236 0.000 2.345 55 S HA -0.127 4.343 4.470 -0.001 0.000 0.220 55 S C 1.741 176.338 174.600 -0.005 0.000 1.031 55 S CA 1.047 59.258 58.200 0.018 0.000 0.996 55 S CB 0.048 63.309 63.200 0.102 0.000 0.882 55 S HN 0.219 nan 8.310 nan 0.000 0.445 56 E N 0.971 121.146 120.200 -0.042 0.000 2.110 56 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 56 E C 2.177 178.729 176.600 -0.081 0.000 0.988 56 E CA 0.821 57.203 56.400 -0.030 0.000 0.804 56 E CB -0.346 29.335 29.700 -0.032 0.000 0.745 56 E HN 0.546 nan 8.360 nan 0.000 0.458 57 E N 0.716 120.811 120.200 -0.175 0.000 2.077 57 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 57 E C 1.904 178.237 176.600 -0.444 0.000 0.989 57 E CA 0.705 56.922 56.400 -0.306 0.000 0.800 57 E CB 0.044 29.531 29.700 -0.355 0.000 0.746 57 E HN 0.289 nan 8.360 nan 0.000 0.452 58 E N 0.759 120.805 120.200 -0.255 0.000 2.107 58 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 58 E C 2.003 178.585 176.600 -0.030 0.000 0.982 58 E CA 0.540 56.860 56.400 -0.133 0.000 0.809 58 E CB -0.187 29.551 29.700 0.063 0.000 0.756 58 E HN 0.199 nan 8.360 nan 0.000 0.459 59 K N 1.089 121.511 120.400 0.036 0.000 2.026 59 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 59 K C 2.073 178.730 176.600 0.096 0.000 1.048 59 K CA 1.561 57.930 56.287 0.137 0.000 0.929 59 K CB 0.014 32.619 32.500 0.176 0.000 0.713 59 K HN -0.115 nan 8.250 nan 0.000 0.439 60 E N 0.501 120.734 120.200 0.054 0.000 2.085 60 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 60 E C 1.696 178.418 176.600 0.202 0.000 0.994 60 E CA 1.793 58.252 56.400 0.098 0.000 0.801 60 E CB -0.234 29.497 29.700 0.051 0.000 0.743 60 E HN 0.522 nan 8.360 nan 0.000 0.453 61 H N -1.019 118.102 119.070 0.084 0.000 2.321 61 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 61 H C 1.947 177.315 175.328 0.067 0.000 1.087 61 H CA 0.637 56.793 56.048 0.180 0.000 1.319 61 H CB -0.016 29.870 29.762 0.207 0.000 1.379 61 H HN 0.316 nan 8.280 nan 0.000 0.501 62 A N 1.407 124.244 122.820 0.029 0.000 1.917 62 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 62 A C 2.107 179.614 177.584 -0.128 0.000 1.182 62 A CA 2.018 53.879 52.037 -0.293 0.000 0.633 62 A CB -0.409 17.980 19.000 -1.018 0.000 0.819 62 A HN 0.508 nan 8.150 nan 0.000 0.448 63 E N -0.557 119.661 120.200 0.029 0.000 2.152 63 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 63 E C 1.812 178.507 176.600 0.158 0.000 0.983 63 E CA 0.898 57.375 56.400 0.129 0.000 0.818 63 E CB -0.060 29.738 29.700 0.164 0.000 0.758 63 E HN 0.363 nan 8.360 nan 0.000 0.467 64 K N 0.618 121.144 120.400 0.210 0.000 2.217 64 K HA -0.028 4.292 4.320 -0.001 0.000 0.202 64 K C 2.103 178.911 176.600 0.346 0.000 1.051 64 K CA 0.584 57.054 56.287 0.305 0.000 0.952 64 K CB -0.047 32.690 32.500 0.395 0.000 0.736 64 K HN 0.220 nan 8.250 nan 0.000 0.453 65 L N 0.255 121.606 121.223 0.213 0.000 2.109 65 L HA -0.044 4.295 4.340 -0.001 0.000 0.207 65 L C 2.345 179.310 176.870 0.158 0.000 1.086 65 L CA 0.757 55.694 54.840 0.163 0.000 0.760 65 L CB -0.377 41.687 42.059 0.009 0.000 0.910 65 L HN 0.033 nan 8.230 nan 0.000 0.437 66 I N 0.000 120.641 120.570 0.118 0.000 2.226 66 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 66 I C 2.658 178.830 176.117 0.091 0.000 1.100 66 I CA 1.408 62.773 61.300 0.108 0.000 1.374 66 I CB -0.256 37.816 38.000 0.120 0.000 1.057 66 I HN 0.349 nan 8.210 nan 0.000 0.413 67 E N 0.462 120.729 120.200 0.112 0.000 2.110 67 E HA -0.290 4.060 4.350 -0.001 0.000 0.193 67 E C 2.241 178.857 176.600 0.026 0.000 0.988 67 E CA 1.292 57.740 56.400 0.079 0.000 0.804 67 E CB -0.139 29.635 29.700 0.122 0.000 0.745 67 E HN 0.535 nan 8.360 nan 0.000 0.458 68 Y N 1.240 121.486 120.300 -0.090 0.000 2.242 68 Y HA -0.211 4.338 4.550 -0.001 0.000 0.291 68 Y C 2.402 178.128 175.900 -0.290 0.000 1.137 68 Y CA 2.033 59.945 58.100 -0.313 0.000 1.181 68 Y CB -0.228 37.825 38.460 -0.679 0.000 0.989 68 Y HN 0.090 nan 8.280 nan 0.000 0.527 69 Q N 0.765 120.509 119.800 -0.093 0.000 2.061 69 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 69 Q C 1.911 177.781 176.000 -0.215 0.000 0.984 69 Q CA 2.325 58.072 55.803 -0.094 0.000 0.846 69 Q CB -0.459 28.331 28.738 0.085 0.000 0.902 69 Q HN 0.419 nan 8.270 nan 0.000 0.421 70 N N -0.103 118.506 118.700 -0.150 0.000 2.120 70 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 70 N C 1.565 176.931 175.510 -0.240 0.000 1.024 70 N CA 1.358 54.322 53.050 -0.145 0.000 0.852 70 N CB -0.334 38.104 38.487 -0.080 0.000 1.003 70 N HN 0.455 nan 8.380 nan 0.000 0.424 71 Q N 0.394 120.003 119.800 -0.319 0.000 2.181 71 Q HA -0.072 4.267 4.340 -0.001 0.000 0.205 71 Q C 1.004 176.703 176.000 -0.502 0.000 0.980 71 Q CA 1.085 56.669 55.803 -0.363 0.000 0.862 71 Q CB 0.211 28.729 28.738 -0.367 0.000 0.905 71 Q HN 0.135 nan 8.270 nan 0.000 0.429 72 R N -1.225 118.826 120.500 -0.749 0.000 2.310 72 R HA 0.084 4.424 4.340 -0.001 0.000 0.202 72 R C 1.100 177.066 176.300 -0.557 0.000 0.933 72 R CA 0.808 56.370 56.100 -0.897 0.000 1.054 72 R CB 0.324 29.590 30.300 -1.723 0.000 0.985 72 R HN 0.457 nan 8.270 nan 0.000 0.489 73 G N 0.079 108.679 108.800 -0.334 0.000 2.132 73 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.234 73 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.234 73 G C 0.461 175.371 174.900 0.017 0.000 0.989 73 G CA 0.036 45.062 45.100 -0.123 0.000 0.676 73 G HN 0.582 nan 8.290 nan 0.000 0.522 74 G N -0.794 108.021 108.800 0.024 0.000 2.537 74 G HA2 0.601 4.560 3.960 -0.001 0.000 0.273 74 G HA3 0.601 4.560 3.960 -0.001 0.000 0.273 74 G C -0.148 174.845 174.900 0.155 0.000 1.189 74 G CA -0.685 44.581 45.100 0.277 0.000 0.881 74 G HN 0.282 nan 8.290 nan 0.000 0.535 75 R N 0.098 120.728 120.500 0.218 0.000 2.343 75 R HA 0.320 4.660 4.340 -0.001 0.000 0.320 75 R C -0.326 176.122 176.300 0.247 0.000 0.956 75 R CA -0.812 55.401 56.100 0.189 0.000 0.836 75 R CB 1.271 31.738 30.300 0.278 0.000 1.151 75 R HN 0.411 nan 8.270 nan 0.000 0.450 76 V N 3.815 123.771 119.914 0.070 0.000 2.530 76 V HA 0.470 4.589 4.120 -0.001 0.000 0.282 76 V C -0.997 175.051 176.094 -0.077 0.000 1.048 76 V CA -0.142 62.217 62.300 0.098 0.000 0.997 76 V CB 0.269 32.135 31.823 0.072 0.000 0.987 76 V HN 0.488 nan 8.190 nan 0.000 0.477 77 F N 6.335 126.323 119.950 0.063 0.000 2.460 77 F HA 0.582 5.108 4.527 -0.001 0.000 0.341 77 F C 0.076 175.919 175.800 0.072 0.000 1.130 77 F CA -0.641 57.392 58.000 0.054 0.000 0.962 77 F CB 1.667 40.690 39.000 0.039 0.000 1.171 77 F HN 0.386 nan 8.300 nan 0.000 0.436 78 L N 4.187 125.502 121.223 0.152 0.000 2.326 78 L HA 0.456 4.796 4.340 -0.001 0.000 0.278 78 L C -0.102 176.849 176.870 0.136 0.000 1.092 78 L CA -0.509 54.419 54.840 0.148 0.000 0.810 78 L CB 1.041 43.154 42.059 0.089 0.000 1.153 78 L HN 0.599 nan 8.230 nan 0.000 0.439 79 Q N 0.943 120.825 119.800 0.136 0.000 2.333 79 Q HA 0.448 4.788 4.340 -0.001 0.000 0.266 79 Q C -0.700 175.347 176.000 0.079 0.000 1.053 79 Q CA -0.899 54.967 55.803 0.104 0.000 0.890 79 Q CB 1.962 30.762 28.738 0.103 0.000 1.337 79 Q HN 0.573 nan 8.270 nan 0.000 0.474 80 S N 0.664 116.401 115.700 0.060 0.000 2.576 80 S HA 0.218 4.687 4.470 -0.001 0.000 0.276 80 S C -0.465 174.179 174.600 0.072 0.000 1.339 80 S CA -0.711 57.515 58.200 0.044 0.000 1.039 80 S CB 0.853 64.078 63.200 0.041 0.000 0.902 80 S HN 0.434 nan 8.310 nan 0.000 0.516 81 V N 2.153 122.103 119.914 0.059 0.000 2.350 81 V HA 0.506 4.625 4.120 -0.001 0.000 0.276 81 V C -0.148 176.074 176.094 0.212 0.000 1.028 81 V CA -0.770 61.613 62.300 0.138 0.000 0.860 81 V CB 1.133 33.011 31.823 0.092 0.000 0.990 81 V HN 0.822 nan 8.190 nan 0.000 0.453 82 E N 5.416 125.782 120.200 0.277 0.000 2.413 82 E HA 0.190 4.540 4.350 -0.001 0.000 0.263 82 E C 0.334 177.226 176.600 0.486 0.000 1.015 82 E CA 0.102 56.682 56.400 0.300 0.000 0.916 82 E CB 0.676 30.487 29.700 0.186 0.000 0.947 82 E HN 0.913 nan 8.360 nan 0.000 0.440 83 K N 3.509 124.123 120.400 0.356 0.000 2.180 83 K HA 0.366 4.685 4.320 -0.001 0.000 0.251 83 K C -2.228 174.478 176.600 0.177 0.000 1.014 83 K CA -1.486 54.953 56.287 0.254 0.000 0.913 83 K CB 0.010 32.587 32.500 0.128 0.000 1.008 83 K HN 0.232 nan 8.250 nan 0.000 0.490 84 P HA -0.026 nan 4.420 nan 0.000 0.270 84 P C 0.172 177.502 177.300 0.050 0.000 1.223 84 P CA -0.203 62.911 63.100 0.023 0.000 0.785 84 P CB 0.498 32.213 31.700 0.024 0.000 0.923 85 E N 1.012 121.263 120.200 0.084 0.000 2.204 85 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 85 E C 0.673 177.149 176.600 -0.207 0.000 0.990 85 E CA 1.276 57.664 56.400 -0.020 0.000 0.821 85 E CB 0.004 29.715 29.700 0.018 0.000 0.750 85 E HN 0.527 nan 8.360 nan 0.000 0.477 86 R N -1.066 119.169 120.500 -0.442 0.000 2.739 86 R HA 0.421 4.760 4.340 -0.001 0.000 0.271 86 R C -0.663 175.172 176.300 -0.776 0.000 1.010 86 R CA -0.576 55.120 56.100 -0.674 0.000 0.897 86 R CB 0.573 30.333 30.300 -0.901 0.000 1.236 86 R HN -0.310 nan 8.270 nan 0.000 0.466 87 D N -0.795 119.254 120.400 -0.585 0.000 2.392 87 D HA 0.016 4.655 4.640 -0.001 0.000 0.206 87 D C -0.676 175.329 176.300 -0.492 0.000 1.046 87 D CA 0.362 54.128 54.000 -0.389 0.000 0.865 87 D CB 0.529 41.217 40.800 -0.187 0.000 0.969 87 D HN 0.393 nan 8.370 nan 0.000 0.509 88 D N -0.345 119.631 120.400 -0.707 0.000 2.408 88 D HA 0.090 4.730 4.640 -0.001 0.000 0.243 88 D C -0.680 174.952 176.300 -1.113 0.000 1.075 88 D CA -0.634 52.941 54.000 -0.707 0.000 0.832 88 D CB 0.851 41.459 40.800 -0.320 0.000 1.162 88 D HN 0.098 nan 8.370 nan 0.000 0.515 89 W N 3.613 124.143 121.300 -1.284 0.000 3.194 89 W HA 0.352 5.011 4.660 -0.001 0.000 0.408 89 W C 1.714 177.924 176.519 -0.516 0.000 1.072 89 W CA 0.109 56.975 57.345 -0.798 0.000 1.953 89 W CB -0.099 28.973 29.460 -0.648 0.000 1.091 89 W HN 0.718 nan 8.180 nan 0.000 0.699 90 A N 1.020 123.652 122.820 -0.312 0.000 1.285 90 A HA -0.395 3.924 4.320 -0.001 0.000 0.233 90 A C 0.857 178.578 177.584 0.228 0.000 0.551 90 A CA 2.302 54.350 52.037 0.018 0.000 1.094 90 A CB -1.690 17.328 19.000 0.031 0.000 1.471 90 A HN 0.536 nan 8.150 nan 0.000 0.723 91 N N -2.489 116.383 118.700 0.287 0.000 3.277 91 N HA 0.423 5.163 4.740 -0.001 0.000 0.278 91 N C 0.933 176.763 175.510 0.532 0.000 1.544 91 N CA 0.207 53.512 53.050 0.425 0.000 0.869 91 N CB 0.576 39.326 38.487 0.438 0.000 1.584 91 N HN 0.964 nan 8.380 nan 0.000 0.564 92 G N 0.233 109.310 108.800 0.462 0.000 2.408 92 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 92 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 92 G C 1.282 176.372 174.900 0.317 0.000 1.150 92 G CA 0.896 46.215 45.100 0.365 0.000 0.776 92 G HN 0.374 nan 8.290 nan 0.000 0.542 93 L N 0.566 121.777 121.223 -0.020 0.000 2.017 93 L HA 0.067 4.407 4.340 -0.001 0.000 0.208 93 L C 2.605 179.431 176.870 -0.073 0.000 1.073 93 L CA 2.451 57.136 54.840 -0.258 0.000 0.745 93 L CB -0.558 40.950 42.059 -0.920 0.000 0.894 93 L HN 0.388 nan 8.230 nan 0.000 0.432 94 E N -0.883 119.308 120.200 -0.015 0.000 2.077 94 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 94 E C 2.116 178.818 176.600 0.169 0.000 0.989 94 E CA 1.099 57.539 56.400 0.066 0.000 0.800 94 E CB -0.161 29.591 29.700 0.086 0.000 0.746 94 E HN 0.611 nan 8.360 nan 0.000 0.452 95 A N 0.554 123.545 122.820 0.286 0.000 1.877 95 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 95 A C 2.042 179.762 177.584 0.228 0.000 1.186 95 A CA 1.058 53.256 52.037 0.269 0.000 0.620 95 A CB -0.561 18.790 19.000 0.585 0.000 0.822 95 A HN 0.278 nan 8.150 nan 0.000 0.443 96 L N -0.139 121.306 121.223 0.369 0.000 2.046 96 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 96 L C 2.662 179.658 176.870 0.210 0.000 1.077 96 L CA 1.978 57.042 54.840 0.373 0.000 0.747 96 L CB -1.122 41.116 42.059 0.299 0.000 0.896 96 L HN 0.491 nan 8.230 nan 0.000 0.432 97 Q N -1.307 118.566 119.800 0.122 0.000 2.084 97 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 97 Q C 2.046 178.090 176.000 0.073 0.000 0.978 97 Q CA 2.204 58.051 55.803 0.073 0.000 0.844 97 Q CB -0.250 28.504 28.738 0.027 0.000 0.898 97 Q HN 0.679 nan 8.270 nan 0.000 0.426 98 T N -1.232 113.365 114.554 0.070 0.000 2.821 98 T HA -0.012 4.337 4.350 -0.001 0.000 0.267 98 T C 1.992 176.683 174.700 -0.016 0.000 1.046 98 T CA 0.897 63.021 62.100 0.040 0.000 1.139 98 T CB -0.294 68.617 68.868 0.071 0.000 0.871 98 T HN 0.267 nan 8.240 nan 0.000 0.454 99 A N 1.664 124.482 122.820 -0.003 0.000 1.902 99 A HA 0.084 4.403 4.320 -0.001 0.000 0.217 99 A C 2.310 179.975 177.584 0.135 0.000 1.181 99 A CA 1.535 53.610 52.037 0.063 0.000 0.623 99 A CB -0.954 18.257 19.000 0.352 0.000 0.818 99 A HN 0.440 nan 8.150 nan 0.000 0.443 100 L N -0.077 121.230 121.223 0.139 0.000 2.046 100 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 100 L C 2.228 179.147 176.870 0.080 0.000 1.077 100 L CA 2.251 57.160 54.840 0.115 0.000 0.747 100 L CB -0.462 41.654 42.059 0.096 0.000 0.896 100 L HN 0.368 nan 8.230 nan 0.000 0.432 101 K N -0.948 119.489 120.400 0.062 0.000 2.057 101 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 101 K C 2.019 178.651 176.600 0.054 0.000 1.050 101 K CA 1.511 57.829 56.287 0.052 0.000 0.935 101 K CB -0.461 32.068 32.500 0.048 0.000 0.715 101 K HN 0.260 nan 8.250 nan 0.000 0.439 102 L N 1.505 122.751 121.223 0.038 0.000 2.056 102 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 102 L C 2.218 179.132 176.870 0.073 0.000 1.078 102 L CA 1.704 56.563 54.840 0.031 0.000 0.749 102 L CB -0.313 41.689 42.059 -0.095 0.000 0.901 102 L HN 0.113 nan 8.230 nan 0.000 0.433 103 Q N 0.184 120.044 119.800 0.099 0.000 2.124 103 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 103 Q C 2.237 178.291 176.000 0.090 0.000 0.977 103 Q CA 1.737 57.613 55.803 0.123 0.000 0.850 103 Q CB -0.235 28.587 28.738 0.141 0.000 0.901 103 Q HN 0.608 nan 8.270 nan 0.000 0.429 104 K N 0.458 120.902 120.400 0.073 0.000 2.148 104 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 104 K C 2.255 178.888 176.600 0.055 0.000 1.050 104 K CA 1.340 57.661 56.287 0.057 0.000 0.942 104 K CB 0.015 32.543 32.500 0.047 0.000 0.724 104 K HN 0.188 nan 8.250 nan 0.000 0.446 105 S N 0.367 116.104 115.700 0.062 0.000 2.395 105 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 105 S C 2.140 176.781 174.600 0.068 0.000 1.027 105 S CA 0.568 58.803 58.200 0.060 0.000 0.965 105 S CB -0.407 62.831 63.200 0.064 0.000 0.812 105 S HN -0.021 nan 8.310 nan 0.000 0.482 106 V N 3.154 123.120 119.914 0.087 0.000 2.358 106 V HA -0.147 3.972 4.120 -0.001 0.000 0.246 106 V C 2.744 178.885 176.094 0.079 0.000 1.047 106 V CA 2.105 64.463 62.300 0.097 0.000 1.035 106 V CB -1.237 30.663 31.823 0.128 0.000 0.658 106 V HN 0.541 nan 8.190 nan 0.000 0.452 107 N N 0.240 118.983 118.700 0.072 0.000 2.120 107 N HA -0.224 4.516 4.740 -0.001 0.000 0.188 107 N C 1.851 177.386 175.510 0.041 0.000 1.024 107 N CA 1.616 54.698 53.050 0.054 0.000 0.852 107 N CB -0.236 38.278 38.487 0.044 0.000 1.003 107 N HN 0.410 nan 8.380 nan 0.000 0.424 108 Q N 0.033 119.858 119.800 0.040 0.000 2.124 108 Q HA 0.104 4.443 4.340 -0.001 0.000 0.202 108 Q C 1.799 177.820 176.000 0.036 0.000 0.977 108 Q CA 1.735 57.558 55.803 0.033 0.000 0.850 108 Q CB -0.639 28.117 28.738 0.031 0.000 0.901 108 Q HN 0.446 nan 8.270 nan 0.000 0.429 109 A N -0.135 122.710 122.820 0.042 0.000 1.898 109 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 109 A C 2.080 179.690 177.584 0.042 0.000 1.181 109 A CA 1.301 53.362 52.037 0.040 0.000 0.620 109 A CB -0.706 18.321 19.000 0.044 0.000 0.819 109 A HN 0.428 nan 8.150 nan 0.000 0.442 110 L N -0.637 120.613 121.223 0.044 0.000 2.046 110 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 110 L C 2.556 179.468 176.870 0.070 0.000 1.077 110 L CA 1.008 55.875 54.840 0.046 0.000 0.747 110 L CB -0.588 41.497 42.059 0.043 0.000 0.896 110 L HN 0.351 nan 8.230 nan 0.000 0.432 111 L N -0.447 120.806 121.223 0.050 0.000 2.046 111 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 111 L C 2.234 179.153 176.870 0.082 0.000 1.077 111 L CA 1.102 55.971 54.840 0.049 0.000 0.747 111 L CB -0.551 41.518 42.059 0.016 0.000 0.896 111 L HN 0.282 nan 8.230 nan 0.000 0.432 112 D N -0.252 120.184 120.400 0.061 0.000 2.117 112 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 112 D C 2.022 178.358 176.300 0.061 0.000 0.982 112 D CA 0.945 54.977 54.000 0.053 0.000 0.828 112 D CB -0.106 40.715 40.800 0.035 0.000 0.967 112 D HN 0.111 nan 8.370 nan 0.000 0.464 113 L N 0.513 121.775 121.223 0.065 0.000 2.056 113 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 113 L C 2.202 179.111 176.870 0.066 0.000 1.078 113 L CA 1.747 56.620 54.840 0.056 0.000 0.749 113 L CB -0.673 41.416 42.059 0.050 0.000 0.901 113 L HN 0.152 nan 8.230 nan 0.000 0.433 114 H N -0.224 118.857 119.070 0.018 0.000 2.319 114 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 114 H C 1.962 177.302 175.328 0.021 0.000 1.092 114 H CA 1.759 57.820 56.048 0.022 0.000 1.302 114 H CB 0.117 29.887 29.762 0.013 0.000 1.373 114 H HN 0.475 nan 8.280 nan 0.000 0.497 115 A N 0.637 123.548 122.820 0.153 0.000 1.883 115 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 115 A C 2.792 180.382 177.584 0.011 0.000 1.186 115 A CA 1.994 54.084 52.037 0.089 0.000 0.624 115 A CB -1.297 17.745 19.000 0.070 0.000 0.822 115 A HN 0.370 nan 8.150 nan 0.000 0.444 116 V N -0.314 119.600 119.914 -0.000 0.000 2.490 116 V HA -0.118 4.001 4.120 -0.001 0.000 0.250 116 V C 2.675 178.738 176.094 -0.051 0.000 1.061 116 V CA 2.264 64.547 62.300 -0.029 0.000 1.064 116 V CB -0.788 31.024 31.823 -0.018 0.000 0.670 116 V HN 0.620 nan 8.190 nan 0.000 0.461 117 A N 0.019 122.804 122.820 -0.058 0.000 1.902 117 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 117 A C 2.441 179.973 177.584 -0.086 0.000 1.181 117 A CA 2.185 54.183 52.037 -0.066 0.000 0.623 117 A CB -1.038 17.889 19.000 -0.121 0.000 0.818 117 A HN 0.867 nan 8.150 nan 0.000 0.443 118 A N -0.376 122.370 122.820 -0.123 0.000 1.930 118 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 118 A C 1.804 179.365 177.584 -0.040 0.000 1.175 118 A CA 1.982 53.977 52.037 -0.071 0.000 0.627 118 A CB -0.659 18.325 19.000 -0.028 0.000 0.815 118 A HN 0.539 nan 8.150 nan 0.000 0.443 119 D N -0.247 120.125 120.400 -0.047 0.000 2.123 119 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 119 D C 1.458 177.706 176.300 -0.086 0.000 0.992 119 D CA 1.199 55.165 54.000 -0.057 0.000 0.833 119 D CB 0.075 40.836 40.800 -0.064 0.000 0.954 119 D HN 0.167 nan 8.370 nan 0.000 0.455 120 K N 0.113 120.447 120.400 -0.110 0.000 2.505 120 K HA 0.145 4.464 4.320 -0.001 0.000 0.192 120 K C 0.125 176.697 176.600 -0.048 0.000 1.025 120 K CA 0.102 56.307 56.287 -0.137 0.000 1.086 120 K CB 0.257 32.642 32.500 -0.191 0.000 0.840 120 K HN -0.041 nan 8.250 nan 0.000 0.514 121 S N 2.041 117.725 115.700 -0.027 0.000 3.697 121 S HA -0.145 4.325 4.470 -0.001 0.000 0.388 121 S C -0.464 174.157 174.600 0.034 0.000 0.941 121 S CA 0.650 58.852 58.200 0.004 0.000 1.247 121 S CB -0.972 62.232 63.200 0.006 0.000 0.904 121 S HN 0.446 nan 8.310 nan 0.000 0.518 122 D N 0.405 120.830 120.400 0.043 0.000 2.464 122 D HA 0.429 5.068 4.640 -0.001 0.000 0.243 122 D C -1.514 174.839 176.300 0.089 0.000 1.104 122 D CA -2.254 51.805 54.000 0.098 0.000 0.883 122 D CB 1.267 42.157 40.800 0.150 0.000 1.050 122 D HN 0.097 nan 8.370 nan 0.000 0.524 123 P HA -0.103 nan 4.420 nan 0.000 0.221 123 P C 1.260 178.632 177.300 0.120 0.000 1.150 123 P CA 0.659 63.812 63.100 0.087 0.000 0.800 123 P CB 0.233 31.984 31.700 0.085 0.000 0.787 124 H N -0.499 118.627 119.070 0.094 0.000 2.299 124 H HA -0.038 4.517 4.556 -0.001 0.000 0.302 124 H C 1.877 177.321 175.328 0.193 0.000 1.078 124 H CA 1.641 57.771 56.048 0.136 0.000 1.323 124 H CB -0.497 29.336 29.762 0.118 0.000 1.381 124 H HN 0.035 nan 8.280 nan 0.000 0.498 125 M N -0.153 119.646 119.600 0.333 0.000 2.132 125 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 125 M C 2.320 178.666 176.300 0.076 0.000 1.065 125 M CA 1.862 57.307 55.300 0.241 0.000 1.122 125 M CB -0.140 32.637 32.600 0.295 0.000 1.365 125 M HN 0.086 nan 8.290 nan 0.000 0.411 126 T N 0.281 114.827 114.554 -0.013 0.000 2.684 126 T HA -0.221 4.129 4.350 -0.001 0.000 0.267 126 T C 1.289 176.050 174.700 0.102 0.000 1.036 126 T CA 2.122 64.123 62.100 -0.165 0.000 1.148 126 T CB -0.443 68.293 68.868 -0.220 0.000 0.863 126 T HN 0.594 nan 8.240 nan 0.000 0.436 127 D N -0.256 120.188 120.400 0.074 0.000 2.117 127 D HA -0.086 4.553 4.640 -0.001 0.000 0.197 127 D C 1.776 178.107 176.300 0.051 0.000 0.987 127 D CA 0.813 54.847 54.000 0.057 0.000 0.829 127 D CB -0.318 40.481 40.800 -0.002 0.000 0.961 127 D HN 0.387 nan 8.370 nan 0.000 0.460 128 F N 0.235 120.101 119.950 -0.139 0.000 2.134 128 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 128 F C 1.819 177.608 175.800 -0.018 0.000 1.097 128 F CA 0.900 58.802 58.000 -0.163 0.000 1.264 128 F CB -0.137 38.602 39.000 -0.435 0.000 1.001 128 F HN 0.006 nan 8.300 nan 0.000 0.479 129 L N 0.691 121.937 121.223 0.038 0.000 2.056 129 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 129 L C 2.312 179.229 176.870 0.077 0.000 1.078 129 L CA 1.638 56.508 54.840 0.050 0.000 0.749 129 L CB -1.508 40.663 42.059 0.186 0.000 0.901 129 L HN 0.234 nan 8.230 nan 0.000 0.433 130 E N -1.199 119.048 120.200 0.078 0.000 2.070 130 E HA -0.141 4.208 4.350 -0.001 0.000 0.197 130 E C 0.655 177.205 176.600 -0.083 0.000 1.004 130 E CA 1.131 57.524 56.400 -0.011 0.000 0.805 130 E CB -0.016 29.690 29.700 0.010 0.000 0.744 130 E HN 0.197 nan 8.360 nan 0.000 0.451 131 S N -0.827 114.794 115.700 -0.132 0.000 2.571 131 S HA 0.234 4.703 4.470 -0.001 0.000 0.284 131 S C -2.322 172.042 174.600 -0.393 0.000 1.128 131 S CA -1.417 56.650 58.200 -0.223 0.000 0.970 131 S CB 1.550 64.658 63.200 -0.153 0.000 1.039 131 S HN -0.083 nan 8.310 nan 0.000 0.485 132 P HA 0.144 nan 4.420 nan 0.000 0.261 132 P C 0.393 177.328 177.300 -0.607 0.000 1.268 132 P CA 0.043 62.814 63.100 -0.547 0.000 0.833 132 P CB -0.000 31.390 31.700 -0.517 0.000 1.231 133 Y N 0.578 120.646 120.300 -0.387 0.000 2.049 133 Y HA -0.194 4.356 4.550 -0.001 0.000 0.277 133 Y C 2.413 178.204 175.900 -0.181 0.000 1.143 133 Y CA 1.157 59.046 58.100 -0.352 0.000 1.115 133 Y CB -1.653 36.582 38.460 -0.376 0.000 0.975 133 Y HN -0.173 nan 8.280 nan 0.000 0.487 134 L N -0.045 121.171 121.223 -0.011 0.000 2.046 134 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 134 L C 2.591 179.429 176.870 -0.053 0.000 1.077 134 L CA 2.117 56.939 54.840 -0.031 0.000 0.747 134 L CB -1.234 40.788 42.059 -0.063 0.000 0.896 134 L HN 0.365 nan 8.230 nan 0.000 0.432 135 S N -1.575 114.074 115.700 -0.086 0.000 2.368 135 S HA -0.210 4.259 4.470 -0.001 0.000 0.224 135 S C 1.927 176.488 174.600 -0.064 0.000 1.029 135 S CA 1.000 59.152 58.200 -0.079 0.000 0.988 135 S CB -0.543 62.598 63.200 -0.098 0.000 0.838 135 S HN 0.474 nan 8.310 nan 0.000 0.462 136 E N 1.743 121.897 120.200 -0.077 0.000 2.118 136 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 136 E C 2.052 178.657 176.600 0.009 0.000 0.992 136 E CA 1.377 57.758 56.400 -0.032 0.000 0.804 136 E CB -0.389 29.309 29.700 -0.003 0.000 0.741 136 E HN 0.577 nan 8.360 nan 0.000 0.458 137 S N 0.534 116.246 115.700 0.021 0.000 2.348 137 S HA -0.175 4.295 4.470 -0.001 0.000 0.221 137 S C 2.213 176.824 174.600 0.019 0.000 1.033 137 S CA 1.678 59.902 58.200 0.040 0.000 1.010 137 S CB -0.645 62.583 63.200 0.046 0.000 0.891 137 S HN 0.431 nan 8.310 nan 0.000 0.442 138 V N 0.824 120.738 119.914 -0.001 0.000 2.490 138 V HA -0.149 3.971 4.120 -0.001 0.000 0.250 138 V C 1.831 177.917 176.094 -0.013 0.000 1.061 138 V CA 1.869 64.164 62.300 -0.008 0.000 1.064 138 V CB -0.826 30.985 31.823 -0.020 0.000 0.670 138 V HN 0.391 nan 8.190 nan 0.000 0.461 139 E N 0.584 120.773 120.200 -0.019 0.000 2.047 139 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 139 E C 2.351 178.937 176.600 -0.023 0.000 0.987 139 E CA 1.952 58.336 56.400 -0.027 0.000 0.799 139 E CB -0.345 29.335 29.700 -0.032 0.000 0.752 139 E HN 0.691 nan 8.360 nan 0.000 0.449 140 T N 1.107 115.657 114.554 -0.006 0.000 2.777 140 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 140 T C 1.933 176.647 174.700 0.023 0.000 1.040 140 T CA 0.760 62.866 62.100 0.011 0.000 1.141 140 T CB -0.126 68.753 68.868 0.019 0.000 0.868 140 T HN 0.098 nan 8.240 nan 0.000 0.444 141 I N 0.875 121.461 120.570 0.026 0.000 2.226 141 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 141 I C 2.567 178.686 176.117 0.004 0.000 1.100 141 I CA 1.122 62.441 61.300 0.032 0.000 1.374 141 I CB -0.254 37.764 38.000 0.031 0.000 1.057 141 I HN 0.126 nan 8.210 nan 0.000 0.413 142 K N 1.813 122.203 120.400 -0.017 0.000 2.057 142 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 142 K C 2.063 178.617 176.600 -0.076 0.000 1.049 142 K CA 1.673 57.939 56.287 -0.034 0.000 0.931 142 K CB -0.274 32.206 32.500 -0.035 0.000 0.714 142 K HN 0.124 nan 8.250 nan 0.000 0.440 143 K N 0.141 120.473 120.400 -0.113 0.000 2.057 143 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 143 K C 2.053 178.410 176.600 -0.405 0.000 1.049 143 K CA 1.436 57.565 56.287 -0.263 0.000 0.931 143 K CB -0.149 32.227 32.500 -0.207 0.000 0.714 143 K HN 0.185 nan 8.250 nan 0.000 0.440 144 L N 0.184 121.317 121.223 -0.150 0.000 2.056 144 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 144 L C 2.610 179.482 176.870 0.003 0.000 1.078 144 L CA 1.332 56.160 54.840 -0.021 0.000 0.749 144 L CB -0.742 41.399 42.059 0.136 0.000 0.901 144 L HN 0.448 nan 8.230 nan 0.000 0.433 145 G N -0.380 108.416 108.800 -0.007 0.000 2.442 145 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 145 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 145 G C 1.132 176.043 174.900 0.017 0.000 1.141 145 G CA 0.941 46.049 45.100 0.012 0.000 0.763 145 G HN 0.302 nan 8.290 nan 0.000 0.554 146 D N 0.088 120.477 120.400 -0.018 0.000 2.097 146 D HA -0.063 4.576 4.640 -0.001 0.000 0.197 146 D C 2.252 178.660 176.300 0.179 0.000 0.984 146 D CA 0.862 54.883 54.000 0.035 0.000 0.826 146 D CB -0.425 40.364 40.800 -0.019 0.000 0.973 146 D HN 0.253 nan 8.370 nan 0.000 0.460 147 H N 0.560 119.692 119.070 0.103 0.000 2.352 147 H HA -0.039 4.517 4.556 -0.001 0.000 0.299 147 H C 2.393 177.769 175.328 0.080 0.000 1.097 147 H CA 0.584 56.813 56.048 0.301 0.000 1.311 147 H CB -0.607 29.271 29.762 0.194 0.000 1.377 147 H HN 0.207 nan 8.280 nan 0.000 0.504 148 I N -0.029 120.624 120.570 0.138 0.000 2.226 148 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 148 I C 2.243 178.336 176.117 -0.040 0.000 1.100 148 I CA 1.412 62.708 61.300 -0.005 0.000 1.374 148 I CB -0.304 37.708 38.000 0.020 0.000 1.057 148 I HN 0.214 nan 8.210 nan 0.000 0.413 149 T N 0.116 114.683 114.554 0.022 0.000 2.674 149 T HA -0.156 4.193 4.350 -0.001 0.000 0.265 149 T C 2.115 176.831 174.700 0.027 0.000 1.039 149 T CA 1.908 64.023 62.100 0.024 0.000 1.150 149 T CB -0.195 68.699 68.868 0.044 0.000 0.864 149 T HN 0.312 nan 8.240 nan 0.000 0.427 150 S N 1.461 117.206 115.700 0.074 0.000 2.368 150 S HA -0.052 4.417 4.470 -0.001 0.000 0.225 150 S C 1.936 176.507 174.600 -0.048 0.000 1.030 150 S CA 0.712 58.982 58.200 0.116 0.000 0.999 150 S CB -0.536 62.896 63.200 0.387 0.000 0.844 150 S HN 0.208 nan 8.310 nan 0.000 0.459 151 L N 1.932 122.923 121.223 -0.387 0.000 2.046 151 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 151 L C 1.986 178.840 176.870 -0.027 0.000 1.077 151 L CA 1.766 56.344 54.840 -0.436 0.000 0.747 151 L CB -0.581 41.053 42.059 -0.709 0.000 0.896 151 L HN 0.126 nan 8.230 nan 0.000 0.432 152 K N -0.651 119.721 120.400 -0.046 0.000 2.097 152 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 152 K C 2.062 178.732 176.600 0.117 0.000 1.049 152 K CA 1.454 57.764 56.287 0.038 0.000 0.933 152 K CB -0.099 32.389 32.500 -0.019 0.000 0.717 152 K HN 0.343 nan 8.250 nan 0.000 0.442 153 K N 0.247 120.697 120.400 0.083 0.000 2.097 153 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 153 K C 1.853 178.520 176.600 0.113 0.000 1.050 153 K CA 0.901 57.241 56.287 0.089 0.000 0.938 153 K CB 0.014 32.560 32.500 0.076 0.000 0.718 153 K HN -0.015 nan 8.250 nan 0.000 0.442 154 L N -0.089 121.219 121.223 0.141 0.000 2.162 154 L HA -0.070 4.270 4.340 -0.001 0.000 0.205 154 L C 1.982 178.945 176.870 0.156 0.000 1.086 154 L CA 1.242 56.172 54.840 0.149 0.000 0.778 154 L CB -0.943 41.219 42.059 0.173 0.000 0.928 154 L HN 0.363 nan 8.230 nan 0.000 0.446 155 W N 0.922 122.229 121.300 0.011 0.000 2.305 155 W HA -0.325 4.335 4.660 -0.001 0.000 0.308 155 W C 2.585 179.102 176.519 -0.004 0.000 1.226 155 W CA 2.276 59.628 57.345 0.012 0.000 1.253 155 W CB -0.159 29.301 29.460 -0.001 0.000 1.146 155 W HN 0.418 nan 8.180 nan 0.000 0.507 156 S N -0.489 115.314 115.700 0.172 0.000 2.383 156 S HA -0.156 4.313 4.470 -0.001 0.000 0.227 156 S C 1.872 176.432 174.600 -0.066 0.000 1.026 156 S CA 1.472 59.708 58.200 0.060 0.000 0.981 156 S CB -0.691 62.549 63.200 0.068 0.000 0.818 156 S HN 0.097 nan 8.310 nan 0.000 0.472 157 S N 0.862 116.527 115.700 -0.059 0.000 2.329 157 S HA 0.058 4.527 4.470 -0.001 0.000 0.215 157 S C 0.475 174.821 174.600 -0.423 0.000 1.031 157 S CA 0.635 58.747 58.200 -0.147 0.000 0.985 157 S CB -0.300 62.908 63.200 0.014 0.000 0.917 157 S HN 0.638 nan 8.310 nan 0.000 0.441 158 H N -0.498 118.518 119.070 -0.090 0.000 3.179 158 H HA 0.199 4.754 4.556 -0.001 0.000 0.331 158 H C -2.256 172.882 175.328 -0.317 0.000 1.013 158 H CA -1.281 54.666 56.048 -0.168 0.000 1.430 158 H CB 1.884 31.582 29.762 -0.105 0.000 1.895 158 H HN 0.124 nan 8.280 nan 0.000 0.468 159 P HA -0.126 nan 4.420 nan 0.000 0.215 159 P C 1.482 178.391 177.300 -0.652 0.000 1.157 159 P CA 1.564 63.974 63.100 -1.150 0.000 0.863 159 P CB 0.210 31.070 31.700 -1.400 0.000 0.787 160 G N 0.068 108.677 108.800 -0.317 0.000 2.418 160 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 160 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 160 G C 1.684 176.556 174.900 -0.048 0.000 1.158 160 G CA 0.874 45.887 45.100 -0.146 0.000 0.771 160 G HN 0.225 nan 8.290 nan 0.000 0.545 161 M N 0.596 120.173 119.600 -0.038 0.000 2.319 161 M HA 0.174 4.654 4.480 -0.001 0.000 0.265 161 M C 2.754 179.143 176.300 0.149 0.000 1.068 161 M CA 1.144 56.471 55.300 0.046 0.000 1.118 161 M CB -0.020 32.583 32.600 0.005 0.000 1.395 161 M HN 0.303 nan 8.290 nan 0.000 0.435 162 A N 0.855 123.726 122.820 0.085 0.000 1.851 162 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 162 A C 1.799 179.564 177.584 0.301 0.000 1.195 162 A CA 2.126 54.270 52.037 0.178 0.000 0.622 162 A CB -0.862 18.227 19.000 0.149 0.000 0.831 162 A HN 0.646 nan 8.150 nan 0.000 0.444 163 E N -1.794 118.580 120.200 0.290 0.000 2.077 163 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 163 E C 1.916 178.732 176.600 0.360 0.000 0.989 163 E CA 1.482 58.099 56.400 0.362 0.000 0.800 163 E CB -0.358 29.450 29.700 0.179 0.000 0.746 163 E HN 0.778 nan 8.360 nan 0.000 0.452 164 Y N 1.221 121.606 120.300 0.143 0.000 2.114 164 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 164 Y C 2.017 177.954 175.900 0.061 0.000 1.143 164 Y CA 1.271 59.422 58.100 0.086 0.000 1.135 164 Y CB -0.125 38.350 38.460 0.024 0.000 0.980 164 Y HN -0.047 nan 8.280 nan 0.000 0.499 165 L N -0.938 120.414 121.223 0.217 0.000 2.017 165 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 165 L C 2.255 179.145 176.870 0.034 0.000 1.073 165 L CA 1.679 56.565 54.840 0.076 0.000 0.745 165 L CB -1.432 40.800 42.059 0.288 0.000 0.894 165 L HN 0.280 nan 8.230 nan 0.000 0.432 166 F N 0.541 120.516 119.950 0.042 0.000 2.126 166 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 166 F C 2.579 178.282 175.800 -0.161 0.000 1.096 166 F CA 1.844 59.830 58.000 -0.024 0.000 1.255 166 F CB -0.507 38.550 39.000 0.094 0.000 0.997 166 F HN 0.301 nan 8.300 nan 0.000 0.479 167 N N 0.024 118.792 118.700 0.113 0.000 2.166 167 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 167 N C 1.638 176.981 175.510 -0.279 0.000 1.019 167 N CA 1.286 54.325 53.050 -0.018 0.000 0.856 167 N CB 0.055 38.670 38.487 0.212 0.000 0.993 167 N HN 0.208 nan 8.380 nan 0.000 0.426 168 K N 0.106 120.259 120.400 -0.412 0.000 2.067 168 K HA -0.008 4.311 4.320 -0.001 0.000 0.203 168 K C 1.855 178.230 176.600 -0.375 0.000 1.048 168 K CA 1.190 57.191 56.287 -0.478 0.000 0.954 168 K CB -0.793 31.280 32.500 -0.711 0.000 0.737 168 K HN 0.508 nan 8.250 nan 0.000 0.444 169 H N -0.134 118.812 119.070 -0.206 0.000 2.370 169 H HA 0.081 4.636 4.556 -0.001 0.000 0.304 169 H C 1.833 176.980 175.328 -0.300 0.000 1.055 169 H CA 1.389 57.320 56.048 -0.195 0.000 1.373 169 H CB 0.198 29.892 29.762 -0.113 0.000 1.423 169 H HN 0.047 nan 8.280 nan 0.000 0.533 170 T N 0.917 115.244 114.554 -0.379 0.000 2.814 170 T HA -0.028 4.322 4.350 -0.001 0.000 0.254 170 T C 1.363 175.604 174.700 -0.765 0.000 1.037 170 T CA 0.676 62.375 62.100 -0.669 0.000 1.143 170 T CB -0.109 67.990 68.868 -1.281 0.000 0.866 170 T HN -0.005 nan 8.240 nan 0.000 0.431 171 L N 1.159 121.823 121.223 -0.932 0.000 2.645 171 L HA 0.368 4.707 4.340 -0.001 0.000 0.235 171 L C 1.127 177.726 176.870 -0.450 0.000 1.150 171 L CA 0.046 54.407 54.840 -0.798 0.000 0.911 171 L CB -0.867 40.593 42.059 -1.000 0.000 1.077 171 L HN 0.200 nan 8.230 nan 0.000 0.438 172 G N 0.000 108.586 108.800 -0.356 0.000 5.446 172 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 172 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 172 G CA 0.000 44.965 45.100 -0.224 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925