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 2zl2_1_K DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.249 176.300 -0.086 0.000 2.045 20 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 20 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 21 I N 3.317 123.772 120.570 -0.191 0.000 2.193 21 I HA -0.097 4.073 4.170 0.000 0.000 0.240 21 I C 1.479 177.474 176.117 -0.203 0.000 1.084 21 I CA 1.430 62.574 61.300 -0.259 0.000 1.365 21 I CB -0.375 37.361 38.000 -0.440 0.000 1.064 21 I HN 0.508 nan 8.210 nan 0.000 0.410 22 Y N 0.879 121.164 120.300 -0.025 0.000 2.207 22 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 22 Y C 2.962 178.852 175.900 -0.017 0.000 1.156 22 Y CA 1.408 59.493 58.100 -0.024 0.000 1.182 22 Y CB -1.576 36.873 38.460 -0.019 0.000 0.979 22 Y HN 0.387 nan 8.280 nan 0.000 0.521 23 S N -0.156 115.610 115.700 0.109 0.000 2.428 23 S HA -0.148 4.322 4.470 0.000 0.000 0.230 23 S C 2.004 176.629 174.600 0.041 0.000 1.014 23 S CA 0.922 59.156 58.200 0.057 0.000 0.957 23 S CB -0.287 62.927 63.200 0.023 0.000 0.784 23 S HN 0.316 nan 8.310 nan 0.000 0.499 24 R N 1.556 122.065 120.500 0.015 0.000 2.115 24 R HA 0.257 4.597 4.340 0.000 0.000 0.226 24 R C 1.965 178.276 176.300 0.018 0.000 1.100 24 R CA 1.170 57.274 56.100 0.007 0.000 0.980 24 R CB -0.932 29.354 30.300 -0.024 0.000 0.875 24 R HN 0.516 nan 8.270 nan 0.000 0.445 25 L N 0.036 121.273 121.223 0.023 0.000 2.341 25 L HA 0.015 4.355 4.340 0.000 0.000 0.214 25 L C 1.848 178.752 176.870 0.056 0.000 1.115 25 L CA 0.144 54.998 54.840 0.024 0.000 0.820 25 L CB -0.363 41.703 42.059 0.012 0.000 0.944 25 L HN 0.215 nan 8.230 nan 0.000 0.452 26 L N 0.547 121.821 121.223 0.084 0.000 2.131 26 L HA -0.202 4.138 4.340 0.000 0.000 0.210 26 L C 2.440 179.392 176.870 0.138 0.000 1.092 26 L CA 1.754 56.665 54.840 0.118 0.000 0.759 26 L CB -0.599 41.532 42.059 0.121 0.000 0.903 26 L HN 0.129 nan 8.230 nan 0.000 0.435 27 K N -0.791 119.676 120.400 0.112 0.000 2.148 27 K HA -0.147 4.173 4.320 0.000 0.000 0.204 27 K C 0.809 177.449 176.600 0.067 0.000 1.050 27 K CA 1.436 57.785 56.287 0.104 0.000 0.942 27 K CB -0.058 32.489 32.500 0.077 0.000 0.724 27 K HN 0.384 nan 8.250 nan 0.000 0.446 28 D N 1.170 121.601 120.400 0.052 0.000 2.323 28 D HA -0.006 4.634 4.640 0.000 0.000 0.239 28 D C -0.184 176.144 176.300 0.048 0.000 1.129 28 D CA 0.208 54.230 54.000 0.037 0.000 0.865 28 D CB 0.371 41.184 40.800 0.022 0.000 0.913 28 D HN 0.167 nan 8.370 nan 0.000 0.517 29 R N -0.313 120.226 120.500 0.064 0.000 3.776 29 R HA -0.174 4.166 4.340 0.000 0.000 0.312 29 R C -0.209 176.147 176.300 0.093 0.000 1.181 29 R CA 0.372 56.515 56.100 0.072 0.000 0.836 29 R CB -2.788 27.540 30.300 0.047 0.000 1.324 29 R HN 0.330 nan 8.270 nan 0.000 0.501 30 I N 1.222 121.849 120.570 0.094 0.000 2.330 30 I HA 0.277 4.447 4.170 0.000 0.000 0.289 30 I C 0.477 176.660 176.117 0.109 0.000 1.001 30 I CA -0.843 60.523 61.300 0.110 0.000 1.193 30 I CB 1.892 39.910 38.000 0.030 0.000 1.345 30 I HN -0.258 nan 8.210 nan 0.000 0.461 31 V N 7.509 127.507 119.914 0.140 0.000 2.417 31 V HA 0.371 4.491 4.120 0.000 0.000 0.291 31 V C -0.305 175.860 176.094 0.117 0.000 1.024 31 V CA -0.665 61.702 62.300 0.111 0.000 0.861 31 V CB 2.069 33.956 31.823 0.106 0.000 0.985 31 V HN 0.395 nan 8.190 nan 0.000 0.436 32 L N 5.378 126.632 121.223 0.052 0.000 2.287 32 L HA 0.554 4.894 4.340 0.000 0.000 0.287 32 L C -0.501 176.365 176.870 -0.008 0.000 1.022 32 L CA 0.035 54.893 54.840 0.030 0.000 0.814 32 L CB 1.361 43.391 42.059 -0.049 0.000 1.217 32 L HN 0.621 nan 8.230 nan 0.000 0.420 33 L N 4.068 125.313 121.223 0.035 0.000 2.301 33 L HA 0.551 4.891 4.340 0.000 0.000 0.278 33 L C -0.549 176.330 176.870 0.014 0.000 1.022 33 L CA 0.097 54.948 54.840 0.019 0.000 0.854 33 L CB 1.053 43.139 42.059 0.045 0.000 1.226 33 L HN 0.631 nan 8.230 nan 0.000 0.429 34 S N 3.124 118.811 115.700 -0.022 0.000 2.502 34 S HA 0.901 5.371 4.470 0.000 0.000 0.304 34 S C -0.029 174.562 174.600 -0.013 0.000 1.097 34 S CA 0.392 58.584 58.200 -0.014 0.000 1.045 34 S CB 1.486 64.661 63.200 -0.042 0.000 1.019 34 S HN 1.159 nan 8.310 nan 0.000 0.481 35 G N 3.547 112.349 108.800 0.004 0.000 2.725 35 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 35 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 35 G C -0.925 173.980 174.900 0.008 0.000 1.357 35 G CA -0.622 44.481 45.100 0.005 0.000 0.866 35 G HN 0.773 nan 8.290 nan 0.000 0.548 36 E N -0.565 119.640 120.200 0.009 0.000 2.442 36 E HA 0.262 4.612 4.350 0.000 0.000 0.262 36 E C 0.293 176.902 176.600 0.014 0.000 1.004 36 E CA 0.310 56.717 56.400 0.013 0.000 0.928 36 E CB 0.861 30.568 29.700 0.013 0.000 0.937 36 E HN 0.437 nan 8.360 nan 0.000 0.446 37 I N 3.598 124.180 120.570 0.020 0.000 2.331 37 I HA 0.177 4.347 4.170 0.000 0.000 0.292 37 I C 0.556 176.686 176.117 0.022 0.000 0.998 37 I CA -0.187 61.128 61.300 0.025 0.000 1.267 37 I CB 0.358 38.380 38.000 0.037 0.000 1.386 37 I HN 0.585 nan 8.210 nan 0.000 0.476 38 N N 3.107 121.819 118.700 0.019 0.000 3.243 38 N HA 0.239 4.979 4.740 0.000 0.000 0.280 38 N C -0.478 175.042 175.510 0.016 0.000 1.545 38 N CA -0.752 52.307 53.050 0.016 0.000 0.854 38 N CB 1.154 39.648 38.487 0.011 0.000 1.612 38 N HN 0.237 nan 8.380 nan 0.000 0.577 39 D N 0.626 121.034 120.400 0.013 0.000 2.123 39 D HA -0.163 4.477 4.640 0.000 0.000 0.196 39 D C 1.750 178.056 176.300 0.011 0.000 0.992 39 D CA 1.513 55.520 54.000 0.013 0.000 0.833 39 D CB -0.395 40.410 40.800 0.009 0.000 0.954 39 D HN 0.504 nan 8.370 nan 0.000 0.455 40 S N -0.030 115.674 115.700 0.007 0.000 2.351 40 S HA -0.151 4.319 4.470 0.000 0.000 0.220 40 S C 2.202 176.804 174.600 0.004 0.000 1.035 40 S CA 1.458 59.660 58.200 0.004 0.000 1.031 40 S CB -0.400 62.801 63.200 0.001 0.000 0.928 40 S HN 0.058 nan 8.310 nan 0.000 0.433 41 V N 2.441 122.357 119.914 0.004 0.000 2.255 41 V HA -0.165 3.955 4.120 0.000 0.000 0.247 41 V C 2.941 179.042 176.094 0.012 0.000 1.051 41 V CA 1.935 64.236 62.300 0.002 0.000 1.018 41 V CB -1.548 30.276 31.823 0.002 0.000 0.641 41 V HN 0.646 nan 8.190 nan 0.000 0.445 42 A N -0.524 122.309 122.820 0.022 0.000 1.948 42 A HA -0.296 4.024 4.320 0.000 0.000 0.220 42 A C 2.568 180.171 177.584 0.031 0.000 1.177 42 A CA 2.489 54.547 52.037 0.034 0.000 0.636 42 A CB -0.897 18.126 19.000 0.039 0.000 0.815 42 A HN 0.515 nan 8.150 nan 0.000 0.449 43 S N -0.829 114.884 115.700 0.022 0.000 2.368 43 S HA -0.163 4.307 4.470 0.000 0.000 0.225 43 S C 2.323 176.934 174.600 0.019 0.000 1.030 43 S CA 1.963 60.175 58.200 0.020 0.000 0.999 43 S CB -0.469 62.738 63.200 0.012 0.000 0.844 43 S HN 0.657 nan 8.310 nan 0.000 0.459 44 S N 0.491 116.198 115.700 0.011 0.000 2.368 44 S HA -0.038 4.432 4.470 0.000 0.000 0.225 44 S C 1.819 176.430 174.600 0.018 0.000 1.030 44 S CA 1.304 59.506 58.200 0.005 0.000 0.999 44 S CB -0.441 62.752 63.200 -0.011 0.000 0.844 44 S HN 0.540 nan 8.310 nan 0.000 0.459 45 I N 1.310 121.897 120.570 0.027 0.000 2.233 45 I HA -0.050 4.120 4.170 0.000 0.000 0.243 45 I C 2.444 178.599 176.117 0.062 0.000 1.093 45 I CA 0.846 62.173 61.300 0.045 0.000 1.380 45 I CB -1.675 36.355 38.000 0.049 0.000 1.067 45 I HN 0.187 nan 8.210 nan 0.000 0.413 46 V N 1.774 121.723 119.914 0.059 0.000 2.287 46 V HA -0.302 3.818 4.120 0.000 0.000 0.248 46 V C 2.918 179.061 176.094 0.080 0.000 1.053 46 V CA 2.085 64.427 62.300 0.069 0.000 1.027 46 V CB -1.190 30.665 31.823 0.054 0.000 0.646 46 V HN 0.470 nan 8.190 nan 0.000 0.447 47 A N -1.061 121.798 122.820 0.066 0.000 1.908 47 A HA -0.312 4.008 4.320 0.000 0.000 0.218 47 A C 2.172 179.820 177.584 0.108 0.000 1.181 47 A CA 2.090 54.171 52.037 0.073 0.000 0.627 47 A CB -0.547 18.474 19.000 0.036 0.000 0.818 47 A HN 0.636 nan 8.150 nan 0.000 0.445 48 Q N -0.599 119.257 119.800 0.093 0.000 2.135 48 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 48 Q C 2.065 178.181 176.000 0.194 0.000 0.981 48 Q CA 1.441 57.325 55.803 0.136 0.000 0.856 48 Q CB -0.308 28.487 28.738 0.094 0.000 0.902 48 Q HN 0.709 nan 8.270 nan 0.000 0.425 49 L N -0.013 121.295 121.223 0.142 0.000 2.072 49 L HA -0.162 4.178 4.340 0.000 0.000 0.205 49 L C 2.217 179.161 176.870 0.125 0.000 1.079 49 L CA 0.791 55.706 54.840 0.124 0.000 0.752 49 L CB -0.348 41.774 42.059 0.104 0.000 0.906 49 L HN 0.254 nan 8.230 nan 0.000 0.436 50 L N -1.136 120.173 121.223 0.143 0.000 2.191 50 L HA -0.230 4.110 4.340 0.000 0.000 0.212 50 L C 2.507 179.466 176.870 0.148 0.000 1.103 50 L CA 1.108 56.029 54.840 0.135 0.000 0.769 50 L CB -0.444 41.702 42.059 0.144 0.000 0.908 50 L HN 0.240 nan 8.230 nan 0.000 0.438 51 F N 0.302 120.273 119.950 0.035 0.000 2.118 51 F HA -0.143 4.384 4.527 0.000 0.000 0.293 51 F C 2.109 177.923 175.800 0.023 0.000 1.102 51 F CA 1.045 59.061 58.000 0.027 0.000 1.247 51 F CB -0.198 38.819 39.000 0.027 0.000 1.017 51 F HN -0.163 nan 8.300 nan 0.000 0.475 52 L N 1.110 122.320 121.223 -0.022 0.000 2.189 52 L HA -0.212 4.128 4.340 0.000 0.000 0.214 52 L C 2.402 179.179 176.870 -0.156 0.000 1.097 52 L CA 1.899 56.657 54.840 -0.137 0.000 0.764 52 L CB -1.244 40.839 42.059 0.041 0.000 0.900 52 L HN 0.432 nan 8.230 nan 0.000 0.436 53 E N -1.080 119.064 120.200 -0.094 0.000 2.051 53 E HA -0.136 4.214 4.350 0.000 0.000 0.189 53 E C 2.219 178.744 176.600 -0.125 0.000 0.979 53 E CA 0.817 57.165 56.400 -0.087 0.000 0.803 53 E CB 0.021 29.690 29.700 -0.052 0.000 0.761 53 E HN 0.409 nan 8.360 nan 0.000 0.451 54 A N 1.653 124.390 122.820 -0.137 0.000 1.908 54 A HA -0.197 4.123 4.320 0.000 0.000 0.218 54 A C 1.915 179.375 177.584 -0.206 0.000 1.181 54 A CA 1.562 53.516 52.037 -0.138 0.000 0.627 54 A CB -0.509 18.435 19.000 -0.094 0.000 0.818 54 A HN 0.260 nan 8.150 nan 0.000 0.445 55 E N -0.485 119.493 120.200 -0.371 0.000 2.516 55 E HA -0.027 4.323 4.350 0.000 0.000 0.199 55 E C -0.586 175.892 176.600 -0.203 0.000 1.069 55 E CA 0.700 56.883 56.400 -0.360 0.000 0.876 55 E CB -0.011 29.320 29.700 -0.615 0.000 0.843 55 E HN 0.557 nan 8.360 nan 0.000 0.530 56 D N -1.167 119.137 120.400 -0.159 0.000 2.590 56 D HA -0.017 4.623 4.640 0.000 0.000 0.121 56 D C -2.548 173.701 176.300 -0.085 0.000 0.991 56 D CA -0.573 53.366 54.000 -0.101 0.000 1.462 56 D CB 0.687 41.436 40.800 -0.085 0.000 2.533 56 D HN -0.168 nan 8.370 nan 0.000 0.758 57 P HA 0.116 nan 4.420 nan 0.000 0.249 57 P C 0.507 177.776 177.300 -0.052 0.000 1.241 57 P CA 0.445 63.505 63.100 -0.067 0.000 0.781 57 P CB 0.853 32.510 31.700 -0.071 0.000 1.088 58 E N -0.354 119.819 120.200 -0.044 0.000 2.367 58 E HA 0.161 4.511 4.350 0.000 0.000 0.204 58 E C 0.597 177.183 176.600 -0.023 0.000 0.840 58 E CA 0.295 56.676 56.400 -0.032 0.000 1.051 58 E CB -0.044 29.639 29.700 -0.029 0.000 1.051 58 E HN 0.072 nan 8.360 nan 0.000 0.509 59 K N 1.763 122.148 120.400 -0.025 0.000 2.401 59 K HA 0.024 4.344 4.320 0.000 0.000 0.278 59 K C -0.419 176.177 176.600 -0.007 0.000 1.018 59 K CA -0.191 56.087 56.287 -0.015 0.000 0.981 59 K CB 0.436 32.925 32.500 -0.018 0.000 0.933 59 K HN 0.014 nan 8.250 nan 0.000 0.477 60 D N 1.789 122.192 120.400 0.005 0.000 2.352 60 D HA 0.149 4.789 4.640 0.000 0.000 0.238 60 D C 0.076 176.391 176.300 0.025 0.000 1.286 60 D CA 0.374 54.385 54.000 0.017 0.000 0.923 60 D CB 0.510 41.326 40.800 0.026 0.000 1.146 60 D HN 0.296 nan 8.370 nan 0.000 0.471 61 I N -0.429 120.164 120.570 0.038 0.000 2.582 61 I HA 0.381 4.551 4.170 0.000 0.000 0.292 61 I C 0.369 176.528 176.117 0.070 0.000 1.066 61 I CA -0.931 60.403 61.300 0.056 0.000 1.053 61 I CB 2.327 40.361 38.000 0.058 0.000 1.241 61 I HN 0.215 nan 8.210 nan 0.000 0.421 62 G N 5.582 114.445 108.800 0.105 0.000 2.347 62 G HA2 0.529 4.489 3.960 0.000 0.000 0.314 62 G HA3 0.529 4.489 3.960 0.000 0.000 0.314 62 G C -1.103 173.914 174.900 0.194 0.000 1.126 62 G CA -0.269 44.915 45.100 0.140 0.000 0.929 62 G HN 0.362 nan 8.290 nan 0.000 0.441 63 L N 4.031 125.315 121.223 0.103 0.000 2.371 63 L HA 0.481 4.821 4.340 0.000 0.000 0.262 63 L C -1.057 175.862 176.870 0.081 0.000 1.054 63 L CA -1.645 53.268 54.840 0.121 0.000 0.924 63 L CB -0.218 41.887 42.059 0.076 0.000 1.295 63 L HN 0.451 nan 8.230 nan 0.000 0.441 64 Y N 4.929 125.248 120.300 0.033 0.000 2.496 64 Y HA 0.344 4.894 4.550 0.000 0.000 0.334 64 Y C 0.444 176.362 175.900 0.030 0.000 1.080 64 Y CA 0.160 58.279 58.100 0.032 0.000 1.355 64 Y CB 0.383 38.860 38.460 0.028 0.000 1.193 64 Y HN 0.385 nan 8.280 nan 0.000 0.523 65 I N 3.897 124.530 120.570 0.105 0.000 2.404 65 I HA 0.304 4.474 4.170 0.000 0.000 0.293 65 I C -0.342 175.820 176.117 0.075 0.000 0.992 65 I CA -0.771 60.576 61.300 0.078 0.000 1.149 65 I CB 1.646 39.673 38.000 0.045 0.000 1.315 65 I HN 0.533 nan 8.210 nan 0.000 0.446 66 N N 4.159 122.898 118.700 0.065 0.000 2.732 66 N HA 0.250 4.990 4.740 0.000 0.000 0.247 66 N C -1.608 173.924 175.510 0.038 0.000 1.305 66 N CA -0.181 52.902 53.050 0.055 0.000 0.762 66 N CB 1.305 39.832 38.487 0.066 0.000 1.361 66 N HN 0.653 nan 8.380 nan 0.000 0.545 67 S N 2.364 118.082 115.700 0.030 0.000 2.556 67 S HA 0.674 5.144 4.470 0.000 0.000 0.271 67 S C -2.548 172.058 174.600 0.010 0.000 1.135 67 S CA -1.086 57.127 58.200 0.021 0.000 0.858 67 S CB 2.044 65.259 63.200 0.025 0.000 1.114 67 S HN 0.269 nan 8.310 nan 0.000 0.468 68 P HA 0.332 nan 4.420 nan 0.000 0.261 68 P C 0.872 178.159 177.300 -0.023 0.000 1.268 68 P CA 0.784 63.879 63.100 -0.007 0.000 0.833 68 P CB -0.022 31.682 31.700 0.007 0.000 1.231 69 G N -0.974 107.823 108.800 -0.004 0.000 2.428 69 G HA2 0.277 4.237 3.960 0.000 0.000 0.202 69 G HA3 0.277 4.237 3.960 0.000 0.000 0.202 69 G C -0.246 174.666 174.900 0.019 0.000 1.247 69 G CA -0.321 44.781 45.100 0.004 0.000 1.020 69 G HN 0.592 nan 8.290 nan 0.000 0.529 70 G N -2.726 106.091 108.800 0.028 0.000 2.441 70 G HA2 0.530 4.490 3.960 0.000 0.000 0.222 70 G HA3 0.530 4.490 3.960 0.000 0.000 0.222 70 G C -0.543 174.372 174.900 0.025 0.000 1.254 70 G CA 0.624 45.740 45.100 0.027 0.000 0.959 70 G HN 1.852 nan 8.290 nan 0.000 0.474 71 V N 2.283 122.208 119.914 0.018 0.000 2.529 71 V HA 0.154 4.274 4.120 0.000 0.000 0.292 71 V C 1.981 178.078 176.094 0.004 0.000 1.028 71 V CA 0.418 62.724 62.300 0.010 0.000 1.074 71 V CB 0.588 32.417 31.823 0.010 0.000 0.958 71 V HN 0.589 nan 8.190 nan 0.000 0.481 72 I N 4.005 124.565 120.570 -0.016 0.000 2.058 72 I HA -0.252 3.918 4.170 0.000 0.000 0.235 72 I C 2.719 178.825 176.117 -0.019 0.000 1.053 72 I CA 2.086 63.360 61.300 -0.044 0.000 1.313 72 I CB -0.788 37.169 38.000 -0.071 0.000 1.039 72 I HN 0.924 nan 8.210 nan 0.000 0.396 73 T N -1.272 113.277 114.554 -0.009 0.000 2.685 73 T HA -0.222 4.128 4.350 0.000 0.000 0.268 73 T C 1.945 176.665 174.700 0.033 0.000 1.034 73 T CA 2.008 64.115 62.100 0.011 0.000 1.149 73 T CB -0.840 68.032 68.868 0.005 0.000 0.860 73 T HN 0.284 nan 8.240 nan 0.000 0.449 74 S N 1.632 117.349 115.700 0.029 0.000 2.359 74 S HA 0.042 4.512 4.470 0.000 0.000 0.224 74 S C 2.504 177.146 174.600 0.070 0.000 1.035 74 S CA 1.134 59.359 58.200 0.041 0.000 1.018 74 S CB -1.270 61.950 63.200 0.032 0.000 0.876 74 S HN 0.797 nan 8.310 nan 0.000 0.448 75 G N 1.818 110.663 108.800 0.075 0.000 2.440 75 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 75 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 75 G C 1.315 176.336 174.900 0.202 0.000 1.154 75 G CA 0.643 45.819 45.100 0.127 0.000 0.767 75 G HN 0.437 nan 8.290 nan 0.000 0.552 76 L N 0.790 122.114 121.223 0.168 0.000 2.187 76 L HA -0.116 4.224 4.340 0.000 0.000 0.213 76 L C 3.136 180.148 176.870 0.236 0.000 1.100 76 L CA 0.997 55.993 54.840 0.261 0.000 0.765 76 L CB -0.287 41.866 42.059 0.156 0.000 0.904 76 L HN 0.201 nan 8.230 nan 0.000 0.437 77 S N 0.113 115.896 115.700 0.138 0.000 2.355 77 S HA -0.099 4.371 4.470 0.000 0.000 0.222 77 S C 1.919 176.579 174.600 0.101 0.000 1.031 77 S CA 1.172 59.423 58.200 0.085 0.000 0.993 77 S CB -0.159 63.073 63.200 0.053 0.000 0.859 77 S HN 0.318 nan 8.310 nan 0.000 0.453 78 I N 0.336 120.987 120.570 0.135 0.000 2.286 78 I HA -0.187 3.983 4.170 0.000 0.000 0.248 78 I C 2.284 178.511 176.117 0.184 0.000 1.115 78 I CA 1.283 62.666 61.300 0.137 0.000 1.392 78 I CB -0.470 37.611 38.000 0.135 0.000 1.065 78 I HN 0.298 nan 8.210 nan 0.000 0.418 79 Y N 2.339 122.699 120.300 0.100 0.000 2.060 79 Y HA -0.302 4.248 4.550 0.000 0.000 0.276 79 Y C 2.265 178.210 175.900 0.076 0.000 1.127 79 Y CA 1.643 59.798 58.100 0.092 0.000 1.104 79 Y CB -0.778 37.802 38.460 0.200 0.000 0.983 79 Y HN 0.125 nan 8.280 nan 0.000 0.483 80 D N -0.507 119.766 120.400 -0.212 0.000 2.158 80 D HA -0.177 4.463 4.640 0.000 0.000 0.197 80 D C 2.078 178.312 176.300 -0.109 0.000 0.995 80 D CA 2.123 55.936 54.000 -0.311 0.000 0.846 80 D CB -0.407 40.285 40.800 -0.180 0.000 0.941 80 D HN 0.452 nan 8.370 nan 0.000 0.456 81 T N 0.512 115.059 114.554 -0.011 0.000 2.867 81 T HA -0.078 4.272 4.350 0.000 0.000 0.268 81 T C 2.074 176.837 174.700 0.105 0.000 1.057 81 T CA 0.673 62.824 62.100 0.085 0.000 1.136 81 T CB -0.061 68.857 68.868 0.083 0.000 0.874 81 T HN 0.175 nan 8.240 nan 0.000 0.466 82 M N 1.165 120.797 119.600 0.053 0.000 2.213 82 M HA -0.050 4.430 4.480 0.000 0.000 0.263 82 M C 1.737 178.053 176.300 0.026 0.000 1.062 82 M CA 1.157 56.487 55.300 0.051 0.000 1.105 82 M CB -0.187 32.453 32.600 0.067 0.000 1.385 82 M HN 0.113 nan 8.290 nan 0.000 0.417 83 N N -0.754 117.935 118.700 -0.018 0.000 2.392 83 N HA -0.003 4.737 4.740 0.000 0.000 0.177 83 N C 1.323 176.868 175.510 0.058 0.000 1.066 83 N CA 0.608 53.647 53.050 -0.018 0.000 0.895 83 N CB -0.092 38.332 38.487 -0.105 0.000 0.988 83 N HN 0.223 nan 8.380 nan 0.000 0.457 84 F N 2.704 122.609 119.950 -0.076 0.000 2.163 84 F HA 0.131 4.658 4.527 0.000 0.000 0.297 84 F C 1.019 176.800 175.800 -0.031 0.000 1.094 84 F CA 0.107 58.076 58.000 -0.051 0.000 1.290 84 F CB -0.204 38.770 39.000 -0.044 0.000 1.017 84 F HN -0.150 nan 8.300 nan 0.000 0.483 85 I N -1.141 119.419 120.570 -0.017 0.000 2.720 85 I HA 0.169 4.339 4.170 0.000 0.000 0.287 85 I C 1.680 177.735 176.117 -0.103 0.000 1.090 85 I CA -0.502 60.734 61.300 -0.107 0.000 1.384 85 I CB 0.785 38.780 38.000 -0.009 0.000 1.420 85 I HN 0.040 nan 8.210 nan 0.000 0.575 86 R N 2.745 123.175 120.500 -0.118 0.000 2.090 86 R HA 0.153 4.493 4.340 0.000 0.000 0.228 86 R C -1.404 174.866 176.300 -0.050 0.000 1.110 86 R CA 0.193 56.240 56.100 -0.087 0.000 0.973 86 R CB -1.142 29.102 30.300 -0.092 0.000 0.869 86 R HN 0.590 nan 8.270 nan 0.000 0.440 87 P HA -0.052 nan 4.420 nan 0.000 0.268 87 P C -1.116 176.182 177.300 -0.004 0.000 1.208 87 P CA 0.384 63.473 63.100 -0.019 0.000 0.777 87 P CB 0.371 32.062 31.700 -0.015 0.000 0.875 88 D N 0.992 121.395 120.400 0.005 0.000 2.312 88 D HA 0.122 4.762 4.640 0.000 0.000 0.252 88 D C -0.501 175.817 176.300 0.030 0.000 1.150 88 D CA 0.129 54.139 54.000 0.017 0.000 0.870 88 D CB 0.753 41.567 40.800 0.022 0.000 1.153 88 D HN -0.052 nan 8.370 nan 0.000 0.457 89 V N 3.041 122.976 119.914 0.035 0.000 2.304 89 V HA 0.082 4.202 4.120 0.000 0.000 0.269 89 V C 0.642 176.768 176.094 0.054 0.000 1.036 89 V CA -0.532 61.796 62.300 0.046 0.000 0.840 89 V CB 1.056 32.908 31.823 0.049 0.000 1.036 89 V HN 0.434 nan 8.190 nan 0.000 0.466 90 S N 4.518 120.257 115.700 0.065 0.000 2.545 90 S HA 0.478 4.948 4.470 0.000 0.000 0.275 90 S C 0.329 174.963 174.600 0.056 0.000 1.299 90 S CA -0.290 57.967 58.200 0.096 0.000 1.048 90 S CB 0.735 64.003 63.200 0.113 0.000 0.938 90 S HN 0.929 nan 8.310 nan 0.000 0.496 91 T N 2.582 117.180 114.554 0.073 0.000 2.797 91 T HA 0.706 5.056 4.350 0.000 0.000 0.279 91 T C -0.713 173.989 174.700 0.004 0.000 0.991 91 T CA -0.763 61.346 62.100 0.015 0.000 0.979 91 T CB 0.683 69.559 68.868 0.012 0.000 0.943 91 T HN 0.376 nan 8.240 nan 0.000 0.444 92 I N 2.791 123.266 120.570 -0.159 0.000 2.439 92 I HA 0.324 4.494 4.170 0.000 0.000 0.283 92 I C 0.100 176.134 176.117 -0.137 0.000 1.023 92 I CA -0.742 60.414 61.300 -0.241 0.000 1.100 92 I CB 1.458 38.979 38.000 -0.798 0.000 1.238 92 I HN 0.914 nan 8.210 nan 0.000 0.445 93 C N 8.863 128.146 119.300 -0.028 0.000 2.349 93 C HA 0.691 5.151 4.460 0.000 0.000 0.348 93 C C 0.411 175.426 174.990 0.043 0.000 1.223 93 C CA -0.569 58.457 59.018 0.014 0.000 1.746 93 C CB -1.657 26.093 27.740 0.017 0.000 2.360 93 C HN 0.713 nan 8.230 nan 0.000 0.533 94 I N 4.966 125.582 120.570 0.078 0.000 2.562 94 I HA 0.790 4.960 4.170 0.000 0.000 0.301 94 I C 0.881 177.047 176.117 0.082 0.000 1.003 94 I CA 0.201 61.562 61.300 0.101 0.000 1.127 94 I CB 1.567 39.661 38.000 0.157 0.000 1.304 94 I HN 0.864 nan 8.210 nan 0.000 0.446 95 G N 4.500 113.346 108.800 0.078 0.000 5.059 95 G HA2 -0.339 3.621 3.960 0.000 0.000 0.336 95 G HA3 -0.339 3.621 3.960 0.000 0.000 0.336 95 G C 0.092 175.026 174.900 0.057 0.000 1.364 95 G CA 1.026 46.165 45.100 0.065 0.000 1.020 95 G HN 1.272 nan 8.290 nan 0.000 0.807 96 Q N -0.719 119.110 119.800 0.049 0.000 2.575 96 Q HA 0.670 5.010 4.340 0.000 0.000 0.290 96 Q C -1.377 174.638 176.000 0.026 0.000 0.963 96 Q CA -0.300 55.526 55.803 0.038 0.000 0.783 96 Q CB 1.643 30.406 28.738 0.041 0.000 1.467 96 Q HN 2.023 nan 8.270 nan 0.000 0.402 97 A N 0.949 123.774 122.820 0.008 0.000 2.569 97 A HA 0.827 5.147 4.320 0.000 0.000 0.282 97 A C -1.271 176.291 177.584 -0.036 0.000 1.165 97 A CA 0.131 52.167 52.037 -0.002 0.000 0.747 97 A CB 1.070 20.072 19.000 0.003 0.000 1.215 97 A HN 0.951 nan 8.150 nan 0.000 0.431 98 A N 1.614 124.401 122.820 -0.054 0.000 2.423 98 A HA 0.945 5.265 4.320 0.000 0.000 0.304 98 A C 0.730 178.225 177.584 -0.147 0.000 1.104 98 A CA 0.350 52.307 52.037 -0.133 0.000 0.757 98 A CB 0.926 19.834 19.000 -0.153 0.000 1.313 98 A HN 2.602 nan 8.150 nan 0.000 0.423 99 S N -0.096 115.439 115.700 -0.274 0.000 4.054 99 S HA -0.340 4.130 4.470 0.000 0.000 0.618 99 S C 1.499 176.082 174.600 -0.029 0.000 2.026 99 S CA 2.516 60.561 58.200 -0.257 0.000 4.205 99 S CB -1.273 61.775 63.200 -0.254 0.000 0.233 99 S HN 2.095 nan 8.310 nan 0.000 0.612 100 M N 2.565 122.176 119.600 0.018 0.000 2.346 100 M HA 0.103 4.583 4.480 0.000 0.000 0.263 100 M C 1.809 178.185 176.300 0.126 0.000 1.064 100 M CA 2.649 57.993 55.300 0.074 0.000 1.083 100 M CB -1.426 31.203 32.600 0.049 0.000 1.399 100 M HN 0.641 nan 8.290 nan 0.000 0.435 101 G N -1.095 107.741 108.800 0.060 0.000 2.394 101 G HA2 0.017 3.977 3.960 0.000 0.000 0.215 101 G HA3 0.017 3.977 3.960 0.000 0.000 0.215 101 G C 1.546 176.477 174.900 0.052 0.000 1.165 101 G CA 0.753 45.885 45.100 0.053 0.000 0.784 101 G HN 0.632 nan 8.290 nan 0.000 0.535 102 A N 0.847 123.689 122.820 0.038 0.000 1.851 102 A HA -0.001 4.319 4.320 0.000 0.000 0.216 102 A C 2.161 179.786 177.584 0.068 0.000 1.195 102 A CA 1.728 53.784 52.037 0.032 0.000 0.622 102 A CB -0.800 18.205 19.000 0.008 0.000 0.831 102 A HN 0.423 nan 8.150 nan 0.000 0.444 103 F N 0.743 120.668 119.950 -0.043 0.000 2.063 103 F HA -0.267 4.260 4.527 0.000 0.000 0.298 103 F C 1.994 177.751 175.800 -0.072 0.000 1.105 103 F CA 2.173 60.133 58.000 -0.067 0.000 1.215 103 F CB -0.491 38.456 39.000 -0.089 0.000 0.972 103 F HN 0.170 nan 8.300 nan 0.000 0.483 104 L N -0.381 120.825 121.223 -0.027 0.000 2.012 104 L HA -0.232 4.108 4.340 0.000 0.000 0.210 104 L C 2.532 179.339 176.870 -0.105 0.000 1.073 104 L CA 1.500 56.282 54.840 -0.098 0.000 0.748 104 L CB -0.954 41.147 42.059 0.069 0.000 0.891 104 L HN 0.371 nan 8.230 nan 0.000 0.431 105 L N -0.779 120.415 121.223 -0.049 0.000 2.042 105 L HA -0.233 4.107 4.340 0.000 0.000 0.210 105 L C 2.637 179.463 176.870 -0.073 0.000 1.076 105 L CA 2.025 56.843 54.840 -0.037 0.000 0.749 105 L CB -0.618 41.432 42.059 -0.015 0.000 0.893 105 L HN 0.102 nan 8.230 nan 0.000 0.432 106 S N -1.672 113.958 115.700 -0.115 0.000 2.419 106 S HA -0.183 4.287 4.470 0.000 0.000 0.235 106 S C 1.733 176.225 174.600 -0.181 0.000 1.019 106 S CA 1.305 59.424 58.200 -0.135 0.000 0.982 106 S CB -0.632 62.482 63.200 -0.143 0.000 0.789 106 S HN 0.717 nan 8.310 nan 0.000 0.490 107 C N 1.861 121.013 119.300 -0.246 0.000 2.613 107 C HA 0.387 4.847 4.460 0.000 0.000 0.273 107 C C 1.625 176.593 174.990 -0.036 0.000 1.304 107 C CA -0.978 57.941 59.018 -0.165 0.000 1.702 107 C CB -1.780 25.837 27.740 -0.205 0.000 1.792 107 C HN 0.603 nan 8.230 nan 0.000 0.588 108 G N 0.561 109.337 108.800 -0.040 0.000 2.716 108 G HA2 0.410 4.370 3.960 0.000 0.000 0.251 108 G HA3 0.410 4.370 3.960 0.000 0.000 0.251 108 G C 0.183 175.083 174.900 -0.001 0.000 1.224 108 G CA 0.142 45.241 45.100 -0.003 0.000 0.891 108 G HN 0.631 nan 8.290 nan 0.000 0.561 109 A N 0.528 123.357 122.820 0.015 0.000 2.491 109 A HA 0.408 4.728 4.320 0.000 0.000 0.261 109 A C 0.685 178.261 177.584 -0.013 0.000 1.101 109 A CA -0.156 51.887 52.037 0.010 0.000 0.772 109 A CB 0.047 19.062 19.000 0.025 0.000 1.043 109 A HN 0.501 nan 8.150 nan 0.000 0.501 110 K N 1.665 122.051 120.400 -0.023 0.000 2.543 110 K HA 0.236 4.556 4.320 0.000 0.000 0.279 110 K C 1.411 177.976 176.600 -0.058 0.000 1.001 110 K CA 1.624 57.884 56.287 -0.045 0.000 1.088 110 K CB -0.177 32.303 32.500 -0.033 0.000 0.863 110 K HN 1.618 nan 8.250 nan 0.000 0.488 111 G N 2.876 111.613 108.800 -0.105 0.000 2.179 111 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 111 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 111 G C 0.296 175.075 174.900 -0.202 0.000 0.977 111 G CA 0.575 45.594 45.100 -0.136 0.000 0.641 111 G HN 0.561 nan 8.290 nan 0.000 0.533 112 K N -0.123 120.180 120.400 -0.162 0.000 2.676 112 K HA 0.248 4.568 4.320 0.000 0.000 0.205 112 K C 0.412 176.974 176.600 -0.063 0.000 1.084 112 K CA -0.429 55.831 56.287 -0.046 0.000 1.057 112 K CB 0.823 33.426 32.500 0.172 0.000 0.791 112 K HN 0.213 nan 8.250 nan 0.000 0.484 113 R N 1.064 121.365 120.500 -0.331 0.000 2.233 113 R HA 0.321 4.661 4.340 0.000 0.000 0.334 113 R C -0.794 175.319 176.300 -0.312 0.000 1.037 113 R CA -0.330 55.669 56.100 -0.168 0.000 0.920 113 R CB 0.335 30.557 30.300 -0.129 0.000 1.137 113 R HN -0.072 nan 8.270 nan 0.000 0.492 114 F N 0.032 119.934 119.950 -0.080 0.000 2.525 114 F HA 0.613 5.140 4.527 0.000 0.000 0.346 114 F C 0.698 176.450 175.800 -0.080 0.000 1.072 114 F CA -1.059 56.895 58.000 -0.078 0.000 1.033 114 F CB 1.697 40.639 39.000 -0.095 0.000 1.324 114 F HN 0.232 nan 8.300 nan 0.000 0.491 115 S N 0.695 116.488 115.700 0.156 0.000 2.570 115 S HA 0.513 4.983 4.470 0.000 0.000 0.286 115 S C -1.393 173.241 174.600 0.057 0.000 1.143 115 S CA -0.686 57.554 58.200 0.067 0.000 0.921 115 S CB 0.410 63.627 63.200 0.029 0.000 1.108 115 S HN 0.456 nan 8.310 nan 0.000 0.456 116 L N 5.664 126.916 121.223 0.049 0.000 2.479 116 L HA 0.322 4.662 4.340 0.000 0.000 0.270 116 L C -0.844 176.025 176.870 -0.001 0.000 1.236 116 L CA -1.016 53.850 54.840 0.043 0.000 0.823 116 L CB -0.230 41.872 42.059 0.072 0.000 1.098 116 L HN 0.544 nan 8.230 nan 0.000 0.500 117 P HA -0.207 nan 4.420 nan 0.000 0.215 117 P C 0.764 177.868 177.300 -0.326 0.000 1.153 117 P CA 1.757 64.722 63.100 -0.225 0.000 0.853 117 P CB 0.035 31.536 31.700 -0.331 0.000 0.788 118 H N -0.474 118.608 119.070 0.020 0.000 2.517 118 H HA 0.209 4.765 4.556 0.000 0.000 0.282 118 H C 0.887 176.224 175.328 0.015 0.000 1.023 118 H CA 0.060 56.117 56.048 0.014 0.000 1.169 118 H CB 0.008 29.777 29.762 0.013 0.000 1.454 118 H HN 0.240 nan 8.280 nan 0.000 0.556 119 S N 1.530 117.281 115.700 0.085 0.000 2.617 119 S HA 0.463 4.933 4.470 0.000 0.000 0.269 119 S C 0.498 175.123 174.600 0.042 0.000 1.292 119 S CA -0.984 57.256 58.200 0.066 0.000 1.010 119 S CB 1.792 65.025 63.200 0.055 0.000 0.944 119 S HN 0.436 nan 8.310 nan 0.000 0.536 120 R N 0.889 121.414 120.500 0.042 0.000 2.664 120 R HA 0.708 5.048 4.340 0.000 0.000 0.286 120 R C -0.921 175.385 176.300 0.010 0.000 0.967 120 R CA -0.950 55.169 56.100 0.032 0.000 0.933 120 R CB 0.698 31.040 30.300 0.070 0.000 1.146 120 R HN 0.474 nan 8.270 nan 0.000 0.468 121 I N 3.020 123.575 120.570 -0.026 0.000 2.493 121 I HA 0.467 4.637 4.170 0.000 0.000 0.298 121 I C -0.202 175.834 176.117 -0.135 0.000 0.998 121 I CA -0.927 60.335 61.300 -0.063 0.000 1.137 121 I CB 1.641 39.603 38.000 -0.064 0.000 1.310 121 I HN 0.710 nan 8.210 nan 0.000 0.445 122 M N 7.992 127.480 119.600 -0.188 0.000 2.371 122 M HA 0.571 5.051 4.480 0.000 0.000 0.287 122 M C -1.747 174.396 176.300 -0.262 0.000 1.149 122 M CA -0.539 54.547 55.300 -0.356 0.000 0.929 122 M CB 2.736 34.944 32.600 -0.653 0.000 1.683 122 M HN 0.611 nan 8.290 nan 0.000 0.470 123 I N 1.816 122.278 120.570 -0.180 0.000 2.828 123 I HA 0.797 4.967 4.170 0.000 0.000 0.302 123 I C -1.029 175.101 176.117 0.021 0.000 1.101 123 I CA -0.545 60.718 61.300 -0.062 0.000 1.031 123 I CB 2.655 40.690 38.000 0.057 0.000 1.231 123 I HN 0.971 nan 8.210 nan 0.000 0.427 124 H N 1.923 120.971 119.070 -0.038 0.000 3.054 124 H HA 0.470 5.026 4.556 0.000 0.000 0.271 124 H C -1.687 173.615 175.328 -0.043 0.000 1.551 124 H CA -1.173 54.852 56.048 -0.039 0.000 1.196 124 H CB 1.087 30.818 29.762 -0.053 0.000 1.867 124 H HN 0.775 nan 8.280 nan 0.000 0.637 125 Q N 0.167 119.882 119.800 -0.142 0.000 2.180 125 Q HA 0.553 4.893 4.340 0.000 0.000 0.241 125 Q C -2.822 172.894 176.000 -0.473 0.000 0.970 125 Q CA -2.096 53.572 55.803 -0.224 0.000 0.919 125 Q CB 1.481 30.126 28.738 -0.154 0.000 1.222 125 Q HN 0.292 nan 8.270 nan 0.000 0.482 126 P HA 0.019 nan 4.420 nan 0.000 0.266 126 P C -1.170 175.987 177.300 -0.238 0.000 1.195 126 P CA 0.325 63.286 63.100 -0.232 0.000 0.768 126 P CB 0.396 32.011 31.700 -0.141 0.000 0.838 127 L N 2.311 123.426 121.223 -0.179 0.000 2.346 127 L HA 0.827 5.167 4.340 0.000 0.000 0.276 127 L C 0.862 177.694 176.870 -0.063 0.000 1.006 127 L CA -0.047 54.724 54.840 -0.115 0.000 0.817 127 L CB 2.024 44.040 42.059 -0.071 0.000 1.272 127 L HN 0.569 nan 8.230 nan 0.000 0.421 128 G N 1.060 109.830 108.800 -0.050 0.000 2.588 128 G HA2 0.747 4.707 3.960 0.000 0.000 0.281 128 G HA3 0.747 4.707 3.960 0.000 0.000 0.281 128 G C -1.273 173.611 174.900 -0.026 0.000 1.223 128 G CA -0.038 45.042 45.100 -0.034 0.000 0.871 128 G HN 0.867 nan 8.290 nan 0.000 0.492 129 G N -1.754 107.032 108.800 -0.022 0.000 2.556 129 G HA2 0.798 4.758 3.960 0.000 0.000 0.294 129 G HA3 0.798 4.758 3.960 0.000 0.000 0.294 129 G C -1.148 173.743 174.900 -0.015 0.000 1.516 129 G CA 0.600 45.690 45.100 -0.017 0.000 0.824 129 G HN 1.902 nan 8.290 nan 0.000 0.535 130 A N 0.208 123.019 122.820 -0.014 0.000 2.556 130 A HA 0.973 5.293 4.320 0.000 0.000 0.294 130 A C -0.748 176.831 177.584 -0.009 0.000 1.091 130 A CA -0.604 51.426 52.037 -0.012 0.000 0.704 130 A CB 2.362 21.354 19.000 -0.013 0.000 1.300 130 A HN 0.922 nan 8.150 nan 0.000 0.406 131 Q N -0.517 119.278 119.800 -0.008 0.000 2.352 131 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 131 Q C -0.214 175.783 176.000 -0.006 0.000 1.006 131 Q CA 0.471 56.270 55.803 -0.007 0.000 0.880 131 Q CB 2.265 31.000 28.738 -0.005 0.000 1.392 131 Q HN 2.433 nan 8.270 nan 0.000 0.401 132 G N 1.498 110.294 108.800 -0.005 0.000 2.255 132 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 132 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 132 G C -1.266 173.631 174.900 -0.005 0.000 1.307 132 G CA -0.876 44.221 45.100 -0.005 0.000 1.162 132 G HN 0.530 nan 8.290 nan 0.000 0.494 133 Q N 0.235 120.032 119.800 -0.005 0.000 2.421 133 Q HA 0.458 4.798 4.340 0.000 0.000 0.255 133 Q C 1.756 177.753 176.000 -0.005 0.000 1.013 133 Q CA 0.201 56.001 55.803 -0.005 0.000 0.895 133 Q CB 1.200 29.936 28.738 -0.004 0.000 1.271 133 Q HN 1.139 nan 8.270 nan 0.000 0.460 134 A N 2.065 124.882 122.820 -0.005 0.000 1.917 134 A HA -0.228 4.092 4.320 0.000 0.000 0.219 134 A C 2.168 179.748 177.584 -0.006 0.000 1.182 134 A CA 2.159 54.193 52.037 -0.006 0.000 0.633 134 A CB -0.548 18.449 19.000 -0.006 0.000 0.819 134 A HN 0.747 nan 8.150 nan 0.000 0.448 135 S N 0.348 116.044 115.700 -0.006 0.000 2.365 135 S HA -0.177 4.293 4.470 0.000 0.000 0.225 135 S C 1.563 176.159 174.600 -0.007 0.000 1.039 135 S CA 1.555 59.752 58.200 -0.006 0.000 1.033 135 S CB -0.470 62.727 63.200 -0.005 0.000 0.887 135 S HN 0.692 nan 8.310 nan 0.000 0.447 136 D N 1.057 121.453 120.400 -0.007 0.000 2.183 136 D HA 0.038 4.678 4.640 0.000 0.000 0.203 136 D C 1.883 178.178 176.300 -0.009 0.000 0.969 136 D CA 0.629 54.624 54.000 -0.007 0.000 0.842 136 D CB -0.268 40.528 40.800 -0.007 0.000 0.957 136 D HN 0.373 nan 8.370 nan 0.000 0.484 137 I N 1.234 121.798 120.570 -0.009 0.000 2.179 137 I HA -0.230 3.940 4.170 0.000 0.000 0.242 137 I C 2.627 178.737 176.117 -0.011 0.000 1.088 137 I CA 1.103 62.397 61.300 -0.010 0.000 1.357 137 I CB -0.217 37.777 38.000 -0.009 0.000 1.051 137 I HN -0.015 nan 8.210 nan 0.000 0.409 138 E N 1.594 121.787 120.200 -0.010 0.000 2.077 138 E HA -0.215 4.135 4.350 0.000 0.000 0.193 138 E C 2.345 178.938 176.600 -0.012 0.000 0.989 138 E CA 1.165 57.558 56.400 -0.011 0.000 0.800 138 E CB 0.003 29.697 29.700 -0.010 0.000 0.746 138 E HN 0.436 nan 8.360 nan 0.000 0.452 139 I N 0.898 121.462 120.570 -0.011 0.000 2.127 139 I HA -0.317 3.853 4.170 0.000 0.000 0.241 139 I C 2.416 178.525 176.117 -0.013 0.000 1.075 139 I CA 1.200 62.493 61.300 -0.011 0.000 1.334 139 I CB -0.236 37.759 38.000 -0.009 0.000 1.040 139 I HN 0.226 nan 8.210 nan 0.000 0.405 140 I N -0.349 120.213 120.570 -0.013 0.000 2.226 140 I HA -0.313 3.857 4.170 0.000 0.000 0.245 140 I C 2.774 178.879 176.117 -0.020 0.000 1.100 140 I CA 1.374 62.664 61.300 -0.016 0.000 1.374 140 I CB -0.445 37.546 38.000 -0.015 0.000 1.057 140 I HN 0.206 nan 8.210 nan 0.000 0.413 141 S N 1.112 116.800 115.700 -0.019 0.000 2.348 141 S HA -0.195 4.275 4.470 0.000 0.000 0.221 141 S C 1.934 176.520 174.600 -0.023 0.000 1.033 141 S CA 1.731 59.917 58.200 -0.022 0.000 1.010 141 S CB -0.329 62.859 63.200 -0.020 0.000 0.891 141 S HN 0.404 nan 8.310 nan 0.000 0.442 142 N N 1.143 119.832 118.700 -0.019 0.000 2.192 142 N HA -0.140 4.600 4.740 0.000 0.000 0.188 142 N C 1.716 177.214 175.510 -0.021 0.000 1.013 142 N CA 1.404 54.443 53.050 -0.018 0.000 0.863 142 N CB -0.609 37.869 38.487 -0.014 0.000 0.990 142 N HN 0.522 nan 8.380 nan 0.000 0.430 143 E N 1.341 121.529 120.200 -0.021 0.000 2.072 143 E HA -0.028 4.322 4.350 0.000 0.000 0.191 143 E C 1.950 178.532 176.600 -0.030 0.000 0.985 143 E CA 0.568 56.955 56.400 -0.022 0.000 0.801 143 E CB -0.407 29.281 29.700 -0.020 0.000 0.750 143 E HN 0.404 nan 8.360 nan 0.000 0.452 144 I N -0.224 120.325 120.570 -0.034 0.000 2.252 144 I HA -0.230 3.940 4.170 0.000 0.000 0.245 144 I C 1.929 178.017 176.117 -0.050 0.000 1.102 144 I CA 0.871 62.144 61.300 -0.045 0.000 1.385 144 I CB 0.013 37.984 38.000 -0.048 0.000 1.064 144 I HN 0.164 nan 8.210 nan 0.000 0.414 145 L N 0.377 121.575 121.223 -0.041 0.000 2.079 145 L HA -0.237 4.103 4.340 0.000 0.000 0.210 145 L C 2.731 179.578 176.870 -0.038 0.000 1.081 145 L CA 1.170 55.986 54.840 -0.040 0.000 0.752 145 L CB -0.660 41.381 42.059 -0.031 0.000 0.896 145 L HN 0.212 nan 8.230 nan 0.000 0.433 146 R N 0.618 121.099 120.500 -0.032 0.000 2.083 146 R HA -0.141 4.199 4.340 0.000 0.000 0.237 146 R C 2.157 178.435 176.300 -0.037 0.000 1.137 146 R CA 1.629 57.713 56.100 -0.028 0.000 0.951 146 R CB -0.630 29.657 30.300 -0.021 0.000 0.851 146 R HN 0.248 nan 8.270 nan 0.000 0.434 147 L N 0.322 121.516 121.223 -0.049 0.000 2.201 147 L HA -0.124 4.216 4.340 0.000 0.000 0.212 147 L C 2.510 179.326 176.870 -0.091 0.000 1.105 147 L CA 1.427 56.225 54.840 -0.071 0.000 0.775 147 L CB -0.439 41.573 42.059 -0.078 0.000 0.913 147 L HN 0.243 nan 8.230 nan 0.000 0.440 148 K N 0.441 120.795 120.400 -0.077 0.000 2.001 148 K HA -0.131 4.189 4.320 0.000 0.000 0.208 148 K C 2.094 178.658 176.600 -0.061 0.000 1.048 148 K CA 1.471 57.711 56.287 -0.079 0.000 0.932 148 K CB -0.342 32.116 32.500 -0.070 0.000 0.715 148 K HN 0.275 nan 8.250 nan 0.000 0.437 149 G N 1.553 110.327 108.800 -0.043 0.000 2.422 149 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 149 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 149 G C 1.426 176.313 174.900 -0.020 0.000 1.146 149 G CA 0.702 45.786 45.100 -0.026 0.000 0.769 149 G HN 0.290 nan 8.290 nan 0.000 0.547 150 L N 0.443 121.649 121.223 -0.028 0.000 2.012 150 L HA -0.020 4.320 4.340 0.000 0.000 0.210 150 L C 2.792 179.643 176.870 -0.032 0.000 1.073 150 L CA 1.685 56.516 54.840 -0.016 0.000 0.748 150 L CB -0.312 41.734 42.059 -0.023 0.000 0.891 150 L HN 0.116 nan 8.230 nan 0.000 0.431 151 M N -0.645 118.893 119.600 -0.103 0.000 2.086 151 M HA -0.179 4.301 4.480 0.000 0.000 0.261 151 M C 2.062 178.347 176.300 -0.026 0.000 1.067 151 M CA 1.456 56.649 55.300 -0.179 0.000 1.116 151 M CB -1.359 31.082 32.600 -0.265 0.000 1.348 151 M HN 0.390 nan 8.290 nan 0.000 0.407 152 N N 0.797 119.489 118.700 -0.013 0.000 2.084 152 N HA -0.126 4.614 4.740 0.000 0.000 0.190 152 N C 1.823 177.359 175.510 0.043 0.000 1.030 152 N CA 1.974 55.038 53.050 0.023 0.000 0.849 152 N CB -0.660 37.829 38.487 0.003 0.000 1.012 152 N HN 0.437 nan 8.380 nan 0.000 0.423 153 S N 0.924 116.644 115.700 0.033 0.000 2.400 153 S HA -0.067 4.403 4.470 0.000 0.000 0.232 153 S C 1.993 176.632 174.600 0.065 0.000 1.025 153 S CA 0.756 58.980 58.200 0.040 0.000 0.993 153 S CB -0.494 62.726 63.200 0.035 0.000 0.808 153 S HN 0.289 nan 8.310 nan 0.000 0.478 154 I N 0.338 120.970 120.570 0.104 0.000 2.703 154 I HA 0.059 4.229 4.170 0.000 0.000 0.259 154 I C 2.370 178.557 176.117 0.117 0.000 1.151 154 I CA 0.495 61.878 61.300 0.138 0.000 1.470 154 I CB -0.194 37.949 38.000 0.240 0.000 1.112 154 I HN 0.271 nan 8.210 nan 0.000 0.437 155 L N 0.625 121.940 121.223 0.154 0.000 2.056 155 L HA -0.168 4.172 4.340 0.000 0.000 0.207 155 L C 2.849 179.762 176.870 0.072 0.000 1.078 155 L CA 1.313 56.234 54.840 0.135 0.000 0.749 155 L CB -0.486 41.676 42.059 0.172 0.000 0.901 155 L HN 0.226 nan 8.230 nan 0.000 0.433 156 A N -0.508 122.343 122.820 0.052 0.000 1.865 156 A HA -0.324 3.996 4.320 0.000 0.000 0.217 156 A C 2.226 179.808 177.584 -0.002 0.000 1.191 156 A CA 2.088 54.131 52.037 0.010 0.000 0.623 156 A CB -0.737 18.267 19.000 0.007 0.000 0.826 156 A HN 0.516 nan 8.150 nan 0.000 0.444 157 Q N -0.453 119.356 119.800 0.016 0.000 2.096 157 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 157 Q C 1.646 177.644 176.000 -0.002 0.000 0.982 157 Q CA 1.939 57.749 55.803 0.011 0.000 0.850 157 Q CB -0.218 28.541 28.738 0.035 0.000 0.901 157 Q HN 0.684 nan 8.270 nan 0.000 0.422 158 N N 0.489 119.185 118.700 -0.006 0.000 2.270 158 N HA -0.062 4.678 4.740 0.000 0.000 0.181 158 N C 0.962 176.455 175.510 -0.029 0.000 1.016 158 N CA 1.005 54.038 53.050 -0.028 0.000 0.870 158 N CB 0.010 38.456 38.487 -0.068 0.000 0.979 158 N HN 0.311 nan 8.380 nan 0.000 0.431 159 S N -1.286 114.399 115.700 -0.024 0.000 2.745 159 S HA 0.592 5.062 4.470 0.000 0.000 0.292 159 S C 1.409 175.958 174.600 -0.084 0.000 1.127 159 S CA -0.323 57.847 58.200 -0.050 0.000 1.007 159 S CB 1.380 64.551 63.200 -0.048 0.000 1.165 159 S HN 0.118 nan 8.310 nan 0.000 0.544 160 G N -0.336 108.386 108.800 -0.131 0.000 2.395 160 G HA2 0.046 4.006 3.960 0.000 0.000 0.214 160 G HA3 0.046 4.006 3.960 0.000 0.000 0.214 160 G C 0.286 175.104 174.900 -0.137 0.000 1.177 160 G CA 0.042 45.071 45.100 -0.120 0.000 0.794 160 G HN 0.673 nan 8.290 nan 0.000 0.532 161 Q N 1.242 120.906 119.800 -0.227 0.000 2.542 161 Q HA -0.035 4.305 4.340 0.000 0.000 0.381 161 Q C 0.788 176.725 176.000 -0.106 0.000 1.243 161 Q CA 0.544 56.219 55.803 -0.213 0.000 1.098 161 Q CB -0.059 28.484 28.738 -0.325 0.000 1.200 161 Q HN 0.486 nan 8.270 nan 0.000 0.444 162 S N 1.195 116.847 115.700 -0.081 0.000 2.632 162 S HA 0.279 4.749 4.470 0.000 0.000 0.271 162 S C 1.283 175.864 174.600 -0.031 0.000 1.260 162 S CA -0.965 57.207 58.200 -0.046 0.000 1.010 162 S CB 0.970 64.147 63.200 -0.039 0.000 0.965 162 S HN 0.663 nan 8.310 nan 0.000 0.534 163 L N 0.642 121.854 121.223 -0.018 0.000 1.997 163 L HA -0.214 4.126 4.340 0.000 0.000 0.216 163 L C 2.255 179.118 176.870 -0.013 0.000 1.074 163 L CA 2.234 57.068 54.840 -0.009 0.000 0.763 163 L CB -0.762 41.294 42.059 -0.006 0.000 0.890 163 L HN 0.818 nan 8.230 nan 0.000 0.434 164 E N -0.843 119.347 120.200 -0.017 0.000 2.347 164 E HA -0.247 4.103 4.350 0.000 0.000 0.196 164 E C 1.860 178.445 176.600 -0.025 0.000 1.008 164 E CA 0.663 57.051 56.400 -0.020 0.000 0.852 164 E CB -0.086 29.603 29.700 -0.019 0.000 0.783 164 E HN 0.419 nan 8.360 nan 0.000 0.505 165 Q N 0.241 120.026 119.800 -0.026 0.000 2.137 165 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 165 Q C 1.720 177.712 176.000 -0.013 0.000 0.960 165 Q CA 0.999 56.786 55.803 -0.027 0.000 0.847 165 Q CB 0.072 28.785 28.738 -0.042 0.000 0.915 165 Q HN 0.207 nan 8.270 nan 0.000 0.448 166 I N 0.399 120.970 120.570 0.002 0.000 2.233 166 I HA -0.127 4.043 4.170 0.000 0.000 0.243 166 I C 2.152 178.263 176.117 -0.010 0.000 1.093 166 I CA 1.271 62.591 61.300 0.034 0.000 1.380 166 I CB -1.722 36.306 38.000 0.047 0.000 1.067 166 I HN 0.275 nan 8.210 nan 0.000 0.413 167 A N 0.995 123.803 122.820 -0.019 0.000 1.892 167 A HA -0.293 4.027 4.320 0.000 0.000 0.218 167 A C 2.365 179.918 177.584 -0.052 0.000 1.188 167 A CA 2.402 54.420 52.037 -0.031 0.000 0.631 167 A CB -0.567 18.417 19.000 -0.027 0.000 0.822 167 A HN 0.296 nan 8.150 nan 0.000 0.447 168 K N -0.007 120.355 120.400 -0.062 0.000 2.057 168 K HA -0.118 4.202 4.320 0.000 0.000 0.206 168 K C 1.317 177.826 176.600 -0.152 0.000 1.050 168 K CA 1.825 58.062 56.287 -0.083 0.000 0.935 168 K CB -0.318 32.140 32.500 -0.070 0.000 0.715 168 K HN 0.412 nan 8.250 nan 0.000 0.439 169 D N -0.621 119.640 120.400 -0.232 0.000 2.224 169 D HA -0.084 4.556 4.640 0.000 0.000 0.205 169 D C 1.233 177.308 176.300 -0.375 0.000 0.965 169 D CA 1.647 55.328 54.000 -0.531 0.000 0.852 169 D CB -0.056 40.278 40.800 -0.775 0.000 0.947 169 D HN 0.505 nan 8.370 nan 0.000 0.494 170 T N -2.330 112.132 114.554 -0.153 0.000 3.107 170 T HA -0.003 4.347 4.350 0.000 0.000 0.249 170 T C 1.344 176.032 174.700 -0.020 0.000 1.096 170 T CA -0.036 62.040 62.100 -0.040 0.000 1.012 170 T CB 0.433 69.304 68.868 0.005 0.000 0.977 170 T HN -0.223 nan 8.240 nan 0.000 0.527 171 D N 2.014 122.387 120.400 -0.046 0.000 2.133 171 D HA -0.075 4.565 4.640 0.000 0.000 0.192 171 D C 1.077 177.375 176.300 -0.003 0.000 1.001 171 D CA 1.294 55.276 54.000 -0.030 0.000 0.844 171 D CB 0.234 41.016 40.800 -0.031 0.000 0.944 171 D HN 0.515 nan 8.370 nan 0.000 0.447 172 R N -0.639 119.879 120.500 0.030 0.000 2.922 172 R HA 0.290 4.630 4.340 0.000 0.000 0.256 172 R C -0.991 175.385 176.300 0.125 0.000 1.138 172 R CA -0.890 55.255 56.100 0.074 0.000 0.995 172 R CB 0.844 31.191 30.300 0.078 0.000 1.226 172 R HN -0.093 nan 8.270 nan 0.000 0.481 173 D N 1.643 122.130 120.400 0.145 0.000 2.451 173 D HA -0.054 4.586 4.640 0.000 0.000 0.254 173 D C -0.886 175.492 176.300 0.130 0.000 1.204 173 D CA 0.935 54.977 54.000 0.070 0.000 0.896 173 D CB 0.121 40.972 40.800 0.085 0.000 1.136 173 D HN 0.141 nan 8.370 nan 0.000 0.499 174 F N 4.240 124.082 119.950 -0.181 0.000 2.308 174 F HA 0.247 4.774 4.527 -0.000 0.000 0.370 174 F C -1.059 174.609 175.800 -0.220 0.000 1.100 174 F CA -0.984 56.941 58.000 -0.124 0.000 1.108 174 F CB 0.094 39.014 39.000 -0.134 0.000 1.293 174 F HN 0.142 nan 8.300 nan 0.000 0.478 175 Y N 6.147 126.247 120.300 -0.332 0.000 2.352 175 Y HA 0.665 5.215 4.550 0.000 0.000 0.326 175 Y C 0.305 175.911 175.900 -0.491 0.000 1.166 175 Y CA -0.793 57.113 58.100 -0.323 0.000 1.182 175 Y CB 1.505 39.859 38.460 -0.177 0.000 1.216 175 Y HN 0.554 nan 8.280 nan 0.000 0.474 176 M N 0.179 119.660 119.600 -0.199 0.000 2.490 176 M HA 0.542 5.022 4.480 0.000 0.000 0.286 176 M C -0.916 175.319 176.300 -0.108 0.000 1.185 176 M CA -0.962 54.199 55.300 -0.232 0.000 0.912 176 M CB 1.964 34.334 32.600 -0.384 0.000 1.744 176 M HN 0.554 nan 8.290 nan 0.000 0.494 177 S N 1.840 117.492 115.700 -0.080 0.000 2.617 177 S HA 0.606 5.076 4.470 0.000 0.000 0.255 177 S C 1.194 175.767 174.600 -0.044 0.000 1.318 177 S CA 0.053 58.227 58.200 -0.043 0.000 0.978 177 S CB 0.890 64.069 63.200 -0.036 0.000 0.961 177 S HN 1.046 nan 8.310 nan 0.000 0.582 178 A N 1.151 123.949 122.820 -0.038 0.000 1.865 178 A HA -0.104 4.216 4.320 0.000 0.000 0.217 178 A C 2.213 179.779 177.584 -0.030 0.000 1.191 178 A CA 1.805 53.821 52.037 -0.034 0.000 0.623 178 A CB -1.141 17.832 19.000 -0.045 0.000 0.826 178 A HN 0.902 nan 8.150 nan 0.000 0.444 179 K N -0.433 119.945 120.400 -0.036 0.000 2.074 179 K HA -0.212 4.108 4.320 0.000 0.000 0.209 179 K C 2.028 178.625 176.600 -0.005 0.000 1.048 179 K CA 1.860 58.133 56.287 -0.023 0.000 0.926 179 K CB -0.203 32.282 32.500 -0.025 0.000 0.713 179 K HN 0.655 nan 8.250 nan 0.000 0.444 180 E N 0.155 120.347 120.200 -0.015 0.000 2.047 180 E HA -0.161 4.189 4.350 0.000 0.000 0.191 180 E C 2.049 178.669 176.600 0.034 0.000 0.987 180 E CA 0.994 57.392 56.400 -0.003 0.000 0.799 180 E CB -0.078 29.582 29.700 -0.065 0.000 0.752 180 E HN 0.342 nan 8.360 nan 0.000 0.449 181 A N 1.654 124.475 122.820 0.002 0.000 1.933 181 A HA -0.242 4.078 4.320 0.000 0.000 0.218 181 A C 2.030 179.669 177.584 0.091 0.000 1.175 181 A CA 1.646 53.710 52.037 0.044 0.000 0.628 181 A CB -0.386 18.613 19.000 -0.000 0.000 0.814 181 A HN 0.091 nan 8.150 nan 0.000 0.444 182 K N 0.614 121.038 120.400 0.041 0.000 1.991 182 K HA -0.215 4.105 4.320 0.000 0.000 0.212 182 K C 1.770 178.395 176.600 0.042 0.000 1.049 182 K CA 1.793 58.092 56.287 0.020 0.000 0.932 182 K CB -0.307 32.188 32.500 -0.008 0.000 0.717 182 K HN 0.706 nan 8.250 nan 0.000 0.441 183 E N -1.013 119.222 120.200 0.059 0.000 2.516 183 E HA -0.186 4.164 4.350 0.000 0.000 0.199 183 E C 1.124 177.794 176.600 0.117 0.000 1.069 183 E CA 0.503 56.942 56.400 0.064 0.000 0.876 183 E CB -0.131 29.603 29.700 0.057 0.000 0.843 183 E HN 0.485 nan 8.360 nan 0.000 0.530 184 Y N 0.493 120.802 120.300 0.017 0.000 2.442 184 Y HA 0.282 4.832 4.550 0.000 0.000 0.250 184 Y C 1.510 177.424 175.900 0.025 0.000 1.113 184 Y CA 0.711 58.837 58.100 0.043 0.000 1.273 184 Y CB 1.122 39.630 38.460 0.081 0.000 1.138 184 Y HN 0.172 nan 8.280 nan 0.000 0.522 185 G N 0.225 109.067 108.800 0.069 0.000 2.179 185 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 185 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 185 G C 0.866 175.790 174.900 0.040 0.000 0.990 185 G CA 0.378 45.477 45.100 -0.001 0.000 0.646 185 G HN 0.359 nan 8.290 nan 0.000 0.517 186 L N 0.497 121.791 121.223 0.118 0.000 2.313 186 L HA 0.376 4.716 4.340 0.000 0.000 0.214 186 L C 1.589 178.463 176.870 0.006 0.000 1.119 186 L CA 1.334 56.221 54.840 0.080 0.000 0.809 186 L CB -0.249 41.883 42.059 0.121 0.000 0.933 186 L HN 0.635 nan 8.230 nan 0.000 0.449 187 I N -6.482 114.081 120.570 -0.013 0.000 3.195 187 I HA 0.349 4.519 4.170 0.000 0.000 0.313 187 I C -0.462 175.592 176.117 -0.105 0.000 1.237 187 I CA -0.827 60.433 61.300 -0.067 0.000 0.963 187 I CB 1.836 39.801 38.000 -0.058 0.000 1.278 187 I HN -0.268 nan 8.210 nan 0.000 0.460 188 D N 0.570 120.853 120.400 -0.196 0.000 2.379 188 D HA 0.136 4.776 4.640 0.000 0.000 0.218 188 D C 0.209 176.377 176.300 -0.221 0.000 1.006 188 D CA 0.928 54.797 54.000 -0.220 0.000 0.893 188 D CB 0.974 41.596 40.800 -0.297 0.000 1.019 188 D HN 0.439 nan 8.370 nan 0.000 0.503 189 K N 0.363 120.596 120.400 -0.278 0.000 2.533 189 K HA 0.444 4.764 4.320 0.000 0.000 0.272 189 K C -1.840 174.731 176.600 -0.047 0.000 0.985 189 K CA -0.561 55.629 56.287 -0.161 0.000 0.876 189 K CB 2.924 35.312 32.500 -0.186 0.000 1.452 189 K HN -0.323 nan 8.250 nan 0.000 0.439 190 V N 3.965 123.885 119.914 0.011 0.000 2.380 190 V HA 0.273 4.393 4.120 0.000 0.000 0.272 190 V C -0.157 175.971 176.094 0.057 0.000 1.011 190 V CA -0.839 61.481 62.300 0.033 0.000 0.826 190 V CB 0.914 32.731 31.823 -0.009 0.000 1.040 190 V HN 0.668 nan 8.190 nan 0.000 0.441 191 L N 3.620 124.911 121.223 0.113 0.000 2.615 191 L HA 0.059 4.399 4.340 0.000 0.000 0.284 191 L C 0.445 177.340 176.870 0.041 0.000 1.237 191 L CA 0.672 55.567 54.840 0.091 0.000 0.905 191 L CB -0.022 42.088 42.059 0.084 0.000 1.149 191 L HN 0.566 nan 8.230 nan 0.000 0.499 192 Q N 0.000 119.819 119.800 0.032 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 192 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481