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 1rvc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 0.000 174.497 174.600 -0.172 0.000 1.055 2 S CA 0.000 58.218 58.200 0.029 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 L N 1.501 122.451 121.223 -0.456 0.000 2.012 3 L HA 0.101 4.458 4.340 0.029 0.000 0.210 3 L C 2.675 179.384 176.870 -0.267 0.000 1.073 3 L CA 2.375 56.810 54.840 -0.674 0.000 0.748 3 L CB -0.742 41.012 42.059 -0.508 0.000 0.891 3 L HN 0.865 nan 8.230 nan 0.000 0.431 4 R N -0.619 119.778 120.500 -0.172 0.000 2.073 4 R HA -0.170 4.187 4.340 0.029 0.000 0.234 4 R C 2.438 178.551 176.300 -0.311 0.000 1.134 4 R CA 1.887 57.762 56.100 -0.375 0.000 0.952 4 R CB -0.396 29.622 30.300 -0.470 0.000 0.850 4 R HN 0.703 nan 8.270 nan 0.000 0.433 5 S N 0.226 115.812 115.700 -0.190 0.000 2.383 5 S HA -0.121 4.367 4.470 0.029 0.000 0.227 5 S C 1.452 175.988 174.600 -0.107 0.000 1.026 5 S CA 1.363 59.483 58.200 -0.135 0.000 0.981 5 S CB -0.220 62.941 63.200 -0.064 0.000 0.818 5 S HN 0.304 nan 8.310 nan 0.000 0.472 6 D N 1.356 121.714 120.400 -0.070 0.000 2.117 6 D HA 0.021 4.678 4.640 0.029 0.000 0.198 6 D C 1.879 178.135 176.300 -0.073 0.000 0.982 6 D CA 0.681 54.672 54.000 -0.014 0.000 0.828 6 D CB -0.511 40.364 40.800 0.126 0.000 0.967 6 D HN 0.315 nan 8.370 nan 0.000 0.464 7 L N 0.934 122.078 121.223 -0.132 0.000 2.017 7 L HA -0.084 4.274 4.340 0.029 0.000 0.208 7 L C 2.130 178.859 176.870 -0.236 0.000 1.073 7 L CA 1.332 56.076 54.840 -0.161 0.000 0.745 7 L CB -0.574 41.384 42.059 -0.167 0.000 0.894 7 L HN 0.021 nan 8.230 nan 0.000 0.432 8 I N -0.368 120.016 120.570 -0.311 0.000 2.286 8 I HA -0.303 3.885 4.170 0.029 0.000 0.248 8 I C 2.027 177.844 176.117 -0.500 0.000 1.115 8 I CA 1.065 62.080 61.300 -0.476 0.000 1.392 8 I CB -0.499 37.236 38.000 -0.442 0.000 1.065 8 I HN 0.380 nan 8.210 nan 0.000 0.418 9 N N 1.218 119.789 118.700 -0.215 0.000 2.142 9 N HA -0.105 4.652 4.740 0.029 0.000 0.186 9 N C 1.944 177.438 175.510 -0.026 0.000 1.023 9 N CA 1.599 54.622 53.050 -0.046 0.000 0.852 9 N CB -0.428 38.066 38.487 0.011 0.000 0.998 9 N HN 0.327 nan 8.380 nan 0.000 0.424 10 A N 1.400 124.183 122.820 -0.061 0.000 1.883 10 A HA -0.076 4.261 4.320 0.029 0.000 0.217 10 A C 2.404 179.971 177.584 -0.028 0.000 1.186 10 A CA 1.021 53.039 52.037 -0.032 0.000 0.624 10 A CB -0.833 18.137 19.000 -0.049 0.000 0.822 10 A HN 0.212 nan 8.150 nan 0.000 0.444 11 L N -1.929 119.228 121.223 -0.110 0.000 2.017 11 L HA -0.221 4.136 4.340 0.029 0.000 0.208 11 L C 2.636 179.544 176.870 0.064 0.000 1.073 11 L CA 1.405 56.200 54.840 -0.074 0.000 0.745 11 L CB -0.709 41.217 42.059 -0.221 0.000 0.894 11 L HN 0.417 nan 8.230 nan 0.000 0.432 12 Y N 0.063 120.376 120.300 0.022 0.000 2.145 12 Y HA -0.288 4.279 4.550 0.029 0.000 0.286 12 Y C 2.466 178.401 175.900 0.058 0.000 1.145 12 Y CA 1.274 59.395 58.100 0.036 0.000 1.148 12 Y CB -0.877 37.596 38.460 0.021 0.000 0.981 12 Y HN 0.263 nan 8.280 nan 0.000 0.507 13 D N -0.189 120.343 120.400 0.221 0.000 2.087 13 D HA -0.203 4.454 4.640 0.029 0.000 0.192 13 D C 2.152 178.545 176.300 0.156 0.000 0.993 13 D CA 1.646 55.732 54.000 0.144 0.000 0.828 13 D CB -0.118 40.744 40.800 0.103 0.000 0.968 13 D HN 0.247 nan 8.370 nan 0.000 0.448 14 E N 0.064 120.378 120.200 0.191 0.000 2.058 14 E HA -0.234 4.134 4.350 0.029 0.000 0.194 14 E C 1.803 178.698 176.600 0.492 0.000 0.997 14 E CA 1.577 58.161 56.400 0.307 0.000 0.801 14 E CB -0.480 29.298 29.700 0.131 0.000 0.746 14 E HN 0.275 nan 8.360 nan 0.000 0.450 15 N N -0.264 118.711 118.700 0.458 0.000 2.223 15 N HA -0.198 4.559 4.740 0.029 0.000 0.185 15 N C 1.751 177.392 175.510 0.219 0.000 1.016 15 N CA 1.499 54.797 53.050 0.414 0.000 0.863 15 N CB -0.083 38.597 38.487 0.322 0.000 0.983 15 N HN 0.257 nan 8.380 nan 0.000 0.429 16 Q N -0.459 119.438 119.800 0.160 0.000 2.245 16 Q HA 0.007 4.364 4.340 0.029 0.000 0.201 16 Q C 1.379 177.382 176.000 0.004 0.000 0.955 16 Q CA 0.901 56.745 55.803 0.070 0.000 0.870 16 Q CB 0.203 28.971 28.738 0.050 0.000 0.945 16 Q HN 0.322 nan 8.270 nan 0.000 0.461 17 K N -1.073 119.295 120.400 -0.053 0.000 2.211 17 K HA 0.032 4.370 4.320 0.029 0.000 0.201 17 K C -0.402 175.916 176.600 -0.471 0.000 1.052 17 K CA 0.417 56.503 56.287 -0.335 0.000 0.973 17 K CB 0.502 32.653 32.500 -0.582 0.000 0.766 17 K HN 0.041 nan 8.250 nan 0.000 0.466 18 Y N 0.702 121.126 120.300 0.207 0.000 2.429 18 Y HA 0.303 4.870 4.550 0.029 0.000 0.342 18 Y C -0.577 175.412 175.900 0.147 0.000 1.004 18 Y CA -1.448 56.778 58.100 0.211 0.000 1.075 18 Y CB 1.455 40.113 38.460 0.329 0.000 1.214 18 Y HN -0.160 nan 8.280 nan 0.000 0.455 19 D N 2.024 122.584 120.400 0.267 0.000 2.481 19 D HA 0.335 4.992 4.640 0.029 0.000 0.246 19 D C -0.832 175.566 176.300 0.163 0.000 1.109 19 D CA -0.334 53.790 54.000 0.207 0.000 0.845 19 D CB 2.536 43.440 40.800 0.172 0.000 1.160 19 D HN 0.210 nan 8.370 nan 0.000 0.534 20 V N 1.935 121.925 119.914 0.126 0.000 2.614 20 V HA 0.072 4.209 4.120 0.029 0.000 0.291 20 V C 1.433 177.542 176.094 0.025 0.000 1.049 20 V CA -0.223 62.116 62.300 0.064 0.000 1.038 20 V CB 1.031 32.844 31.823 -0.016 0.000 0.980 20 V HN 0.885 nan 8.190 nan 0.000 0.481 21 C N 1.562 120.850 119.300 -0.020 0.000 3.785 21 C HA 0.767 5.244 4.460 0.029 0.000 0.312 21 C C 0.682 175.626 174.990 -0.076 0.000 1.566 21 C CA 0.049 59.016 59.018 -0.086 0.000 1.837 21 C CB -0.676 26.992 27.740 -0.120 0.000 2.826 21 C HN 1.097 nan 8.230 nan 0.000 0.667 22 G N 1.154 109.936 108.800 -0.030 0.000 2.451 22 G HA2 0.526 4.504 3.960 0.029 0.000 0.292 22 G HA3 0.526 4.504 3.960 0.029 0.000 0.292 22 G C -1.505 173.419 174.900 0.040 0.000 1.427 22 G CA -0.303 44.801 45.100 0.008 0.000 0.792 22 G HN 0.866 nan 8.290 nan 0.000 0.498 23 I N -1.266 119.359 120.570 0.091 0.000 2.437 23 I HA 0.857 5.044 4.170 0.029 0.000 0.298 23 I C -0.579 175.640 176.117 0.169 0.000 0.984 23 I CA -1.093 60.263 61.300 0.093 0.000 1.214 23 I CB 1.977 40.008 38.000 0.052 0.000 1.365 23 I HN 0.548 nan 8.210 nan 0.000 0.469 24 I N 4.669 125.314 120.570 0.124 0.000 2.530 24 I HA 0.468 4.655 4.170 0.029 0.000 0.297 24 I C 0.188 176.385 176.117 0.133 0.000 1.011 24 I CA -0.290 61.093 61.300 0.138 0.000 1.107 24 I CB 2.047 40.094 38.000 0.078 0.000 1.285 24 I HN 0.936 nan 8.210 nan 0.000 0.436 25 S N 5.242 121.044 115.700 0.171 0.000 2.654 25 S HA 0.537 5.024 4.470 0.029 0.000 0.283 25 S C 0.999 175.647 174.600 0.080 0.000 1.180 25 S CA -0.128 58.153 58.200 0.135 0.000 1.021 25 S CB 1.763 65.088 63.200 0.208 0.000 1.018 25 S HN 0.822 nan 8.310 nan 0.000 0.532 26 A N 0.672 123.525 122.820 0.056 0.000 2.131 26 A HA -0.032 4.306 4.320 0.029 0.000 0.220 26 A C 1.600 179.206 177.584 0.036 0.000 1.158 26 A CA 1.448 53.508 52.037 0.038 0.000 0.665 26 A CB -0.848 18.169 19.000 0.027 0.000 0.795 26 A HN 0.856 nan 8.150 nan 0.000 0.460 27 E N -1.493 118.734 120.200 0.045 0.000 2.481 27 E HA 0.305 4.672 4.350 0.029 0.000 0.195 27 E C 1.272 177.890 176.600 0.029 0.000 1.047 27 E CA 0.737 57.158 56.400 0.035 0.000 0.867 27 E CB -0.120 29.605 29.700 0.041 0.000 0.858 27 E HN 0.732 nan 8.360 nan 0.000 0.513 28 G N 0.806 109.628 108.800 0.036 0.000 2.157 28 G HA2 -0.331 3.646 3.960 0.029 0.000 0.239 28 G HA3 -0.331 3.646 3.960 0.029 0.000 0.239 28 G C 0.255 175.163 174.900 0.013 0.000 0.982 28 G CA 0.137 45.252 45.100 0.026 0.000 0.650 28 G HN 0.237 nan 8.290 nan 0.000 0.527 29 K N 0.433 120.840 120.400 0.011 0.000 2.205 29 K HA 0.671 5.008 4.320 0.029 0.000 0.279 29 K C 0.011 176.562 176.600 -0.082 0.000 1.027 29 K CA -0.634 55.607 56.287 -0.076 0.000 0.932 29 K CB 0.370 32.795 32.500 -0.126 0.000 1.032 29 K HN 0.217 nan 8.250 nan 0.000 0.466 30 I N 4.933 125.421 120.570 -0.137 0.000 2.362 30 I HA 0.201 4.389 4.170 0.029 0.000 0.289 30 I C -1.055 174.994 176.117 -0.114 0.000 0.994 30 I CA -0.966 60.317 61.300 -0.028 0.000 1.158 30 I CB 0.970 38.999 38.000 0.048 0.000 1.315 30 I HN 0.519 nan 8.210 nan 0.000 0.451 31 Y N 7.551 127.896 120.300 0.074 0.000 2.328 31 Y HA 0.375 4.945 4.550 0.033 0.000 0.337 31 Y C -2.007 173.933 175.900 0.066 0.000 1.008 31 Y CA -2.757 55.386 58.100 0.072 0.000 1.129 31 Y CB 0.506 38.983 38.460 0.028 0.000 1.185 31 Y HN 0.369 nan 8.280 nan 0.000 0.476 32 P HA 0.108 nan 4.420 nan 0.000 0.273 32 P C -0.568 176.771 177.300 0.064 0.000 1.250 32 P CA -0.124 63.044 63.100 0.114 0.000 0.793 32 P CB 1.382 33.180 31.700 0.162 0.000 1.011 33 L N -0.254 120.967 121.223 -0.003 0.000 2.387 33 L HA 0.610 4.968 4.340 0.029 0.000 0.266 33 L C 1.343 178.188 176.870 -0.041 0.000 1.059 33 L CA -0.699 54.119 54.840 -0.037 0.000 0.801 33 L CB 0.749 42.757 42.059 -0.085 0.000 1.223 33 L HN 0.431 nan 8.230 nan 0.000 0.456 34 G N -0.881 107.886 108.800 -0.056 0.000 2.462 34 G HA2 0.395 4.373 3.960 0.029 0.000 0.319 34 G HA3 0.395 4.373 3.960 0.029 0.000 0.319 34 G C 0.349 175.204 174.900 -0.074 0.000 1.171 34 G CA -0.239 44.831 45.100 -0.049 0.000 0.920 34 G HN 0.673 nan 8.290 nan 0.000 0.499 35 S N -1.222 114.447 115.700 -0.051 0.000 2.577 35 S HA 0.113 4.600 4.470 0.029 0.000 0.219 35 S C 0.235 174.824 174.600 -0.019 0.000 0.962 35 S CA -0.051 58.124 58.200 -0.041 0.000 0.921 35 S CB -0.310 62.891 63.200 0.002 0.000 0.789 35 S HN 0.724 nan 8.310 nan 0.000 0.497 36 D N 0.614 120.995 120.400 -0.032 0.000 2.312 36 D HA 0.354 5.012 4.640 0.029 0.000 0.248 36 D C 0.761 177.073 176.300 0.020 0.000 1.086 36 D CA -0.581 53.422 54.000 0.005 0.000 0.948 36 D CB 0.412 41.207 40.800 -0.008 0.000 1.162 36 D HN -0.102 nan 8.370 nan 0.000 0.446 37 T N -0.610 114.027 114.554 0.138 0.000 2.881 37 T HA -0.202 4.166 4.350 0.029 0.000 0.270 37 T C 1.564 176.310 174.700 0.076 0.000 1.068 37 T CA 1.154 63.373 62.100 0.198 0.000 1.131 37 T CB -0.243 68.819 68.868 0.323 0.000 0.871 37 T HN 0.536 nan 8.240 nan 0.000 0.479 38 K N 0.977 121.403 120.400 0.043 0.000 2.063 38 K HA -0.115 4.222 4.320 0.029 0.000 0.208 38 K C 2.091 178.673 176.600 -0.031 0.000 1.048 38 K CA 1.261 57.558 56.287 0.017 0.000 0.928 38 K CB -0.266 32.240 32.500 0.010 0.000 0.713 38 K HN 0.197 nan 8.250 nan 0.000 0.442 39 V N 1.437 121.309 119.914 -0.071 0.000 2.302 39 V HA -0.180 3.957 4.120 0.029 0.000 0.243 39 V C 2.314 178.273 176.094 -0.226 0.000 1.036 39 V CA 1.329 63.553 62.300 -0.125 0.000 1.020 39 V CB -0.248 31.501 31.823 -0.124 0.000 0.657 39 V HN 0.300 nan 8.190 nan 0.000 0.453 40 L N 0.818 121.849 121.223 -0.321 0.000 2.131 40 L HA -0.147 4.210 4.340 0.029 0.000 0.210 40 L C 2.719 179.302 176.870 -0.478 0.000 1.092 40 L CA 1.698 56.162 54.840 -0.626 0.000 0.759 40 L CB -0.714 40.845 42.059 -0.832 0.000 0.903 40 L HN 0.548 nan 8.230 nan 0.000 0.435 41 S N -1.522 114.115 115.700 -0.105 0.000 2.368 41 S HA -0.187 4.301 4.470 0.029 0.000 0.225 41 S C 1.939 176.535 174.600 -0.006 0.000 1.030 41 S CA 1.690 59.929 58.200 0.065 0.000 0.999 41 S CB -0.790 62.487 63.200 0.129 0.000 0.844 41 S HN 0.349 nan 8.310 nan 0.000 0.459 42 T N 2.335 116.848 114.554 -0.068 0.000 2.777 42 T HA 0.107 4.475 4.350 0.029 0.000 0.266 42 T C 1.684 176.328 174.700 -0.093 0.000 1.040 42 T CA 1.267 63.335 62.100 -0.053 0.000 1.141 42 T CB -0.438 68.397 68.868 -0.055 0.000 0.868 42 T HN 0.255 nan 8.240 nan 0.000 0.444 43 I N 0.865 121.296 120.570 -0.232 0.000 2.179 43 I HA -0.075 4.113 4.170 0.029 0.000 0.242 43 I C 1.851 177.851 176.117 -0.196 0.000 1.088 43 I CA 1.159 62.296 61.300 -0.271 0.000 1.357 43 I CB -0.693 37.030 38.000 -0.461 0.000 1.051 43 I HN 0.145 nan 8.210 nan 0.000 0.409 44 F N 0.582 120.397 119.950 -0.226 0.000 2.216 44 F HA -0.185 4.361 4.527 0.031 0.000 0.300 44 F C 2.554 178.240 175.800 -0.190 0.000 1.085 44 F CA 1.369 59.100 58.000 -0.448 0.000 1.326 44 F CB -1.050 37.427 39.000 -0.872 0.000 1.027 44 F HN 0.235 nan 8.300 nan 0.000 0.497 45 E N 0.458 120.738 120.200 0.133 0.000 2.047 45 E HA -0.166 4.202 4.350 0.029 0.000 0.191 45 E C 2.266 179.000 176.600 0.223 0.000 0.987 45 E CA 0.905 57.430 56.400 0.209 0.000 0.799 45 E CB -0.192 29.604 29.700 0.159 0.000 0.752 45 E HN 0.359 nan 8.360 nan 0.000 0.449 46 L N 0.083 121.397 121.223 0.153 0.000 2.093 46 L HA -0.131 4.226 4.340 0.029 0.000 0.208 46 L C 2.398 179.368 176.870 0.167 0.000 1.085 46 L CA 0.753 55.678 54.840 0.141 0.000 0.755 46 L CB -0.372 41.737 42.059 0.084 0.000 0.904 46 L HN 0.235 nan 8.230 nan 0.000 0.435 47 F N 0.398 120.368 119.950 0.034 0.000 2.216 47 F HA -0.197 4.346 4.527 0.025 0.000 0.300 47 F C 2.444 178.283 175.800 0.066 0.000 1.085 47 F CA 1.499 59.526 58.000 0.044 0.000 1.326 47 F CB -0.047 38.990 39.000 0.062 0.000 1.027 47 F HN -0.050 nan 8.300 nan 0.000 0.497 48 S N 0.150 115.927 115.700 0.129 0.000 2.425 48 S HA -0.044 4.444 4.470 0.029 0.000 0.225 48 S C 1.849 176.373 174.600 -0.126 0.000 1.024 48 S CA 0.523 58.740 58.200 0.027 0.000 0.951 48 S CB -0.197 63.117 63.200 0.191 0.000 0.796 48 S HN 0.355 nan 8.310 nan 0.000 0.498 49 R N 1.512 121.996 120.500 -0.026 0.000 2.112 49 R HA -0.136 4.222 4.340 0.029 0.000 0.242 49 R C -0.693 175.529 176.300 -0.130 0.000 1.137 49 R CA 1.937 57.999 56.100 -0.063 0.000 0.944 49 R CB -1.851 28.560 30.300 0.184 0.000 0.857 49 R HN 0.357 nan 8.270 nan 0.000 0.435 50 P HA -0.137 nan 4.420 nan 0.000 0.215 50 P C 1.154 178.368 177.300 -0.142 0.000 1.153 50 P CA 1.280 64.311 63.100 -0.115 0.000 0.853 50 P CB -0.044 31.576 31.700 -0.134 0.000 0.788 51 I N -1.168 119.289 120.570 -0.188 0.000 2.113 51 I HA -0.241 3.947 4.170 0.029 0.000 0.238 51 I C 2.361 178.384 176.117 -0.157 0.000 1.070 51 I CA 1.511 62.711 61.300 -0.166 0.000 1.332 51 I CB -0.783 37.107 38.000 -0.184 0.000 1.044 51 I HN -0.146 nan 8.210 nan 0.000 0.402 52 I N 0.926 121.357 120.570 -0.231 0.000 2.151 52 I HA -0.364 3.823 4.170 0.029 0.000 0.243 52 I C 2.357 178.366 176.117 -0.180 0.000 1.080 52 I CA 2.061 63.200 61.300 -0.269 0.000 1.339 52 I CB -0.585 37.075 38.000 -0.567 0.000 1.039 52 I HN 0.344 nan 8.210 nan 0.000 0.409 53 N N 0.812 119.415 118.700 -0.161 0.000 2.166 53 N HA -0.223 4.534 4.740 0.029 0.000 0.186 53 N C 1.841 177.327 175.510 -0.039 0.000 1.019 53 N CA 1.261 54.268 53.050 -0.072 0.000 0.856 53 N CB -0.038 38.424 38.487 -0.043 0.000 0.993 53 N HN 0.185 nan 8.380 nan 0.000 0.426 54 K N 0.089 120.459 120.400 -0.050 0.000 2.002 54 K HA -0.080 4.258 4.320 0.029 0.000 0.209 54 K C 1.593 178.195 176.600 0.004 0.000 1.048 54 K CA 1.107 57.378 56.287 -0.026 0.000 0.930 54 K CB -0.046 32.430 32.500 -0.039 0.000 0.714 54 K HN 0.137 nan 8.250 nan 0.000 0.438 55 I N 1.482 122.055 120.570 0.005 0.000 2.315 55 I HA -0.180 4.007 4.170 0.029 0.000 0.248 55 I C 2.556 178.763 176.117 0.150 0.000 1.117 55 I CA 1.303 62.649 61.300 0.076 0.000 1.404 55 I CB -1.619 36.399 38.000 0.030 0.000 1.071 55 I HN 0.222 nan 8.210 nan 0.000 0.419 56 A N 0.644 123.501 122.820 0.062 0.000 1.877 56 A HA -0.218 4.120 4.320 0.029 0.000 0.216 56 A C 2.287 179.971 177.584 0.167 0.000 1.186 56 A CA 1.640 53.735 52.037 0.096 0.000 0.620 56 A CB -0.701 18.316 19.000 0.029 0.000 0.822 56 A HN 0.450 nan 8.150 nan 0.000 0.443 57 E N -0.573 119.678 120.200 0.084 0.000 2.085 57 E HA -0.232 4.136 4.350 0.029 0.000 0.194 57 E C 2.081 178.711 176.600 0.050 0.000 0.994 57 E CA 1.365 57.797 56.400 0.053 0.000 0.801 57 E CB -0.162 29.548 29.700 0.015 0.000 0.743 57 E HN 0.656 nan 8.360 nan 0.000 0.453 58 K N 0.402 120.830 120.400 0.046 0.000 2.211 58 K HA -0.175 4.163 4.320 0.029 0.000 0.204 58 K C 1.218 177.744 176.600 -0.124 0.000 1.047 58 K CA 1.221 57.483 56.287 -0.043 0.000 0.935 58 K CB 0.032 32.497 32.500 -0.058 0.000 0.728 58 K HN 0.283 nan 8.250 nan 0.000 0.452 59 H N -1.393 117.732 119.070 0.091 0.000 2.542 59 H HA 0.126 4.699 4.556 0.029 0.000 0.283 59 H C 0.649 176.044 175.328 0.112 0.000 1.059 59 H CA 0.556 56.694 56.048 0.150 0.000 1.162 59 H CB 1.068 30.994 29.762 0.274 0.000 1.539 59 H HN 0.496 nan 8.280 nan 0.000 0.543 60 G N 1.052 109.918 108.800 0.109 0.000 2.147 60 G HA2 -0.296 3.681 3.960 0.029 0.000 0.244 60 G HA3 -0.296 3.681 3.960 0.029 0.000 0.244 60 G C -0.511 174.295 174.900 -0.156 0.000 1.005 60 G CA -0.083 44.990 45.100 -0.045 0.000 0.713 60 G HN 0.351 nan 8.290 nan 0.000 0.515 61 Y N -0.539 119.732 120.300 -0.048 0.000 2.342 61 Y HA 0.645 5.213 4.550 0.030 0.000 0.334 61 Y C 1.181 176.976 175.900 -0.174 0.000 1.067 61 Y CA -0.958 57.070 58.100 -0.121 0.000 1.128 61 Y CB 1.076 39.493 38.460 -0.072 0.000 1.200 61 Y HN 0.140 nan 8.280 nan 0.000 0.464 62 I N 3.625 124.074 120.570 -0.201 0.000 2.472 62 I HA 0.252 4.440 4.170 0.029 0.000 0.290 62 I C -0.753 175.304 176.117 -0.101 0.000 1.016 62 I CA -0.629 60.521 61.300 -0.250 0.000 1.348 62 I CB 0.958 38.617 38.000 -0.568 0.000 1.417 62 I HN 0.223 nan 8.210 nan 0.000 0.521 63 V N 6.251 126.174 119.914 0.015 0.000 2.417 63 V HA 0.381 4.519 4.120 0.029 0.000 0.291 63 V C -0.233 175.964 176.094 0.172 0.000 1.024 63 V CA -0.616 61.755 62.300 0.119 0.000 0.861 63 V CB 1.560 33.453 31.823 0.118 0.000 0.985 63 V HN 0.687 nan 8.190 nan 0.000 0.436 64 E N 2.970 123.315 120.200 0.242 0.000 2.266 64 E HA 0.550 4.918 4.350 0.029 0.000 0.268 64 E C -1.081 175.614 176.600 0.158 0.000 0.879 64 E CA -0.680 55.855 56.400 0.225 0.000 0.762 64 E CB 2.824 32.719 29.700 0.325 0.000 1.199 64 E HN 0.713 nan 8.360 nan 0.000 0.422 65 E N 2.049 122.293 120.200 0.074 0.000 2.235 65 E HA 0.388 4.755 4.350 0.029 0.000 0.265 65 E C -2.399 174.179 176.600 -0.036 0.000 0.940 65 E CA -2.124 54.249 56.400 -0.045 0.000 0.819 65 E CB 1.314 30.968 29.700 -0.078 0.000 1.206 65 E HN 0.209 nan 8.360 nan 0.000 0.409 66 P HA 0.035 nan 4.420 nan 0.000 0.269 66 P C -0.213 177.038 177.300 -0.083 0.000 1.209 66 P CA 0.051 63.119 63.100 -0.054 0.000 0.776 66 P CB 0.846 32.528 31.700 -0.029 0.000 0.876 67 K N 0.493 120.821 120.400 -0.120 0.000 2.141 67 K HA 0.031 4.369 4.320 0.029 0.000 0.202 67 K C 0.380 176.873 176.600 -0.179 0.000 1.045 67 K CA 0.637 56.849 56.287 -0.124 0.000 0.971 67 K CB 0.058 32.488 32.500 -0.115 0.000 0.795 67 K HN 0.446 nan 8.250 nan 0.000 0.459 68 Q N 1.471 121.069 119.800 -0.337 0.000 2.286 68 Q HA 0.076 4.433 4.340 0.029 0.000 0.257 68 Q C 0.458 176.311 176.000 -0.244 0.000 0.941 68 Q CA 0.163 55.734 55.803 -0.386 0.000 0.912 68 Q CB 1.382 29.650 28.738 -0.784 0.000 1.192 68 Q HN 0.125 nan 8.270 nan 0.000 0.410 69 Q N 1.309 121.039 119.800 -0.117 0.000 2.226 69 Q HA -0.143 4.214 4.340 0.029 0.000 0.204 69 Q C 0.200 176.210 176.000 0.017 0.000 0.975 69 Q CA 1.123 56.899 55.803 -0.045 0.000 0.866 69 Q CB 0.098 28.817 28.738 -0.031 0.000 0.915 69 Q HN 0.598 nan 8.270 nan 0.000 0.440 70 N N -0.187 118.550 118.700 0.063 0.000 2.546 70 N HA 0.037 4.795 4.740 0.029 0.000 0.286 70 N C -1.002 174.678 175.510 0.284 0.000 1.259 70 N CA -0.068 53.064 53.050 0.138 0.000 0.939 70 N CB 0.070 38.623 38.487 0.110 0.000 1.243 70 N HN 0.043 nan 8.380 nan 0.000 0.511 71 H N -0.176 118.922 119.070 0.046 0.000 2.533 71 H HA 0.427 4.998 4.556 0.025 0.000 0.343 71 H C -1.260 174.121 175.328 0.088 0.000 1.160 71 H CA -0.906 55.182 56.048 0.067 0.000 1.218 71 H CB 1.104 30.875 29.762 0.015 0.000 1.566 71 H HN 0.278 nan 8.280 nan 0.000 0.522 72 Y N 3.584 123.877 120.300 -0.012 0.000 2.420 72 Y HA 0.505 5.068 4.550 0.022 0.000 0.334 72 Y C -2.860 172.923 175.900 -0.196 0.000 1.094 72 Y CA -2.328 55.702 58.100 -0.118 0.000 1.126 72 Y CB 1.728 40.054 38.460 -0.223 0.000 1.217 72 Y HN 0.469 nan 8.280 nan 0.000 0.462 73 P HA 0.230 nan 4.420 nan 0.000 0.292 73 P C -0.533 176.508 177.300 -0.431 0.000 1.304 73 P CA -0.170 62.299 63.100 -1.050 0.000 0.848 73 P CB 1.778 32.654 31.700 -1.373 0.000 1.260 74 D N -0.670 119.516 120.400 -0.358 0.000 2.104 74 D HA -0.048 4.609 4.640 0.029 0.000 0.194 74 D C 0.154 175.944 176.300 -0.850 0.000 0.994 74 D CA 1.891 55.562 54.000 -0.549 0.000 0.830 74 D CB -0.248 40.260 40.800 -0.486 0.000 0.959 74 D HN 0.347 nan 8.370 nan 0.000 0.452 75 F N -0.652 119.256 119.950 -0.069 0.000 2.547 75 F HA 0.341 4.888 4.527 0.034 0.000 0.316 75 F C 0.065 175.853 175.800 -0.019 0.000 1.121 75 F CA -0.823 57.165 58.000 -0.019 0.000 0.911 75 F CB 2.180 41.178 39.000 -0.004 0.000 1.179 75 F HN -0.506 nan 8.300 nan 0.000 0.443 76 T N 4.580 119.271 114.554 0.229 0.000 2.770 76 T HA 0.669 5.036 4.350 0.029 0.000 0.283 76 T C -0.829 174.026 174.700 0.259 0.000 0.988 76 T CA -0.428 61.828 62.100 0.260 0.000 0.957 76 T CB 0.788 69.873 68.868 0.361 0.000 0.930 76 T HN 0.190 nan 8.240 nan 0.000 0.443 77 L N 4.887 126.210 121.223 0.167 0.000 2.346 77 L HA 0.743 5.100 4.340 0.029 0.000 0.276 77 L C -0.779 176.288 176.870 0.328 0.000 1.006 77 L CA -0.749 54.186 54.840 0.159 0.000 0.817 77 L CB 1.102 43.102 42.059 -0.097 0.000 1.272 77 L HN 0.746 nan 8.230 nan 0.000 0.421 78 Y N -0.252 120.193 120.300 0.243 0.000 2.620 78 Y HA 0.581 5.148 4.550 0.028 0.000 0.331 78 Y C -1.385 174.468 175.900 -0.079 0.000 1.173 78 Y CA -1.575 56.599 58.100 0.123 0.000 1.076 78 Y CB 1.063 39.439 38.460 -0.140 0.000 1.336 78 Y HN 0.391 nan 8.280 nan 0.000 0.459 79 K N 3.288 123.516 120.400 -0.287 0.000 2.172 79 K HA 0.337 4.674 4.320 0.029 0.000 0.276 79 K C -2.255 174.257 176.600 -0.146 0.000 1.013 79 K CA -1.825 54.214 56.287 -0.414 0.000 0.913 79 K CB 1.457 33.681 32.500 -0.460 0.000 1.055 79 K HN 0.407 nan 8.250 nan 0.000 0.461 80 P HA -0.207 nan 4.420 nan 0.000 0.219 80 P C 0.805 178.106 177.300 0.002 0.000 1.146 80 P CA 1.211 64.306 63.100 -0.009 0.000 0.808 80 P CB 0.241 31.906 31.700 -0.058 0.000 0.779 81 S N -1.918 113.752 115.700 -0.051 0.000 2.489 81 S HA 0.008 4.496 4.470 0.029 0.000 0.228 81 S C 0.916 175.490 174.600 -0.044 0.000 0.995 81 S CA 0.612 58.783 58.200 -0.047 0.000 0.934 81 S CB -0.421 62.741 63.200 -0.064 0.000 0.771 81 S HN 0.081 nan 8.310 nan 0.000 0.522 82 E N 2.018 122.191 120.200 -0.046 0.000 3.406 82 E HA 0.217 4.584 4.350 0.029 0.000 0.210 82 E C -2.120 174.451 176.600 -0.049 0.000 1.167 82 E CA -1.722 54.649 56.400 -0.048 0.000 1.132 82 E CB 1.273 30.939 29.700 -0.057 0.000 1.309 82 E HN 0.368 nan 8.360 nan 0.000 0.424 83 P HA -0.109 nan 4.420 nan 0.000 0.225 83 P C 0.462 177.596 177.300 -0.276 0.000 1.148 83 P CA 0.865 63.850 63.100 -0.191 0.000 0.779 83 P CB 0.449 32.046 31.700 -0.172 0.000 0.780 84 N N -0.082 118.510 118.700 -0.181 0.000 2.238 84 N HA 0.085 4.842 4.740 0.029 0.000 0.222 84 N C 0.321 175.735 175.510 -0.161 0.000 1.133 84 N CA 0.044 52.984 53.050 -0.183 0.000 0.854 84 N CB 0.519 38.937 38.487 -0.114 0.000 1.041 84 N HN 0.272 nan 8.380 nan 0.000 0.510 85 K N 1.170 121.481 120.400 -0.148 0.000 3.167 85 K HA 0.226 4.564 4.320 0.029 0.000 0.208 85 K C -0.368 176.166 176.600 -0.109 0.000 1.159 85 K CA -0.176 56.052 56.287 -0.099 0.000 1.018 85 K CB 0.832 33.312 32.500 -0.034 0.000 0.927 85 K HN -0.038 nan 8.250 nan 0.000 0.476 86 K N 1.240 121.486 120.400 -0.257 0.000 2.270 86 K HA 0.312 4.650 4.320 0.029 0.000 0.276 86 K C 0.027 176.493 176.600 -0.224 0.000 1.023 86 K CA -0.044 56.053 56.287 -0.316 0.000 0.955 86 K CB 1.140 33.148 32.500 -0.822 0.000 0.975 86 K HN 0.116 nan 8.250 nan 0.000 0.471 87 I N 1.766 122.230 120.570 -0.177 0.000 2.404 87 I HA 0.277 4.464 4.170 0.029 0.000 0.293 87 I C -0.243 175.763 176.117 -0.185 0.000 0.992 87 I CA -0.750 60.335 61.300 -0.358 0.000 1.149 87 I CB 1.896 39.481 38.000 -0.692 0.000 1.315 87 I HN 0.600 nan 8.210 nan 0.000 0.446 88 A N 7.788 130.433 122.820 -0.292 0.000 2.304 88 A HA 0.846 5.184 4.320 0.029 0.000 0.323 88 A C -0.631 176.836 177.584 -0.195 0.000 1.195 88 A CA -0.439 51.444 52.037 -0.257 0.000 0.826 88 A CB 0.626 19.337 19.000 -0.481 0.000 1.184 88 A HN 0.671 nan 8.150 nan 0.000 0.496 89 I N 1.898 122.428 120.570 -0.067 0.000 2.466 89 I HA 0.347 4.535 4.170 0.029 0.000 0.289 89 I C -1.299 174.897 176.117 0.132 0.000 1.026 89 I CA -0.496 60.874 61.300 0.116 0.000 1.078 89 I CB 2.271 40.394 38.000 0.204 0.000 1.249 89 I HN 0.564 nan 8.210 nan 0.000 0.429 90 D N 6.110 126.608 120.400 0.162 0.000 2.646 90 D HA 0.585 5.242 4.640 0.029 0.000 0.245 90 D C -0.805 175.604 176.300 0.182 0.000 1.099 90 D CA -0.244 53.850 54.000 0.158 0.000 0.849 90 D CB 2.258 43.200 40.800 0.236 0.000 1.448 90 D HN 0.266 nan 8.370 nan 0.000 0.489 91 I N 2.993 123.683 120.570 0.200 0.000 2.392 91 I HA 0.369 4.557 4.170 0.029 0.000 0.295 91 I C 0.124 176.352 176.117 0.184 0.000 0.985 91 I CA -0.670 60.754 61.300 0.207 0.000 1.221 91 I CB 1.004 39.191 38.000 0.311 0.000 1.366 91 I HN -0.052 nan 8.210 nan 0.000 0.467 92 K N 4.203 124.689 120.400 0.144 0.000 2.422 92 K HA 0.644 4.982 4.320 0.029 0.000 0.251 92 K C -1.001 175.813 176.600 0.357 0.000 0.933 92 K CA -0.710 55.701 56.287 0.206 0.000 0.798 92 K CB 2.494 35.048 32.500 0.089 0.000 1.238 92 K HN 0.506 nan 8.250 nan 0.000 0.428 93 T N 0.205 115.040 114.554 0.468 0.000 2.900 93 T HA 0.612 4.979 4.350 0.029 0.000 0.295 93 T C -0.571 174.374 174.700 0.407 0.000 1.044 93 T CA -0.537 61.877 62.100 0.523 0.000 0.995 93 T CB 2.257 71.429 68.868 0.507 0.000 1.072 93 T HN 0.577 nan 8.240 nan 0.000 0.473 94 T N 0.852 115.559 114.554 0.257 0.000 2.711 94 T HA 0.676 5.043 4.350 0.029 0.000 0.302 94 T C -2.044 172.583 174.700 -0.122 0.000 1.373 94 T CA -0.688 61.386 62.100 -0.043 0.000 1.000 94 T CB 1.054 69.576 68.868 -0.576 0.000 1.483 94 T HN 0.644 nan 8.240 nan 0.000 0.499 95 Y N -0.637 119.430 120.300 -0.389 0.000 2.665 95 Y HA 0.883 5.447 4.550 0.022 0.000 0.336 95 Y C -0.538 175.132 175.900 -0.382 0.000 1.085 95 Y CA -0.808 56.883 58.100 -0.682 0.000 1.096 95 Y CB 1.280 39.164 38.460 -0.959 0.000 1.301 95 Y HN 0.762 nan 8.280 nan 0.000 0.493 96 T N -1.373 113.033 114.554 -0.246 0.000 2.883 96 T HA 0.378 4.745 4.350 0.029 0.000 0.301 96 T C -0.542 174.219 174.700 0.102 0.000 1.158 96 T CA -0.991 61.018 62.100 -0.152 0.000 1.007 96 T CB 1.821 70.615 68.868 -0.124 0.000 1.186 96 T HN 0.735 nan 8.240 nan 0.000 0.499 97 N N 0.235 118.994 118.700 0.098 0.000 2.432 97 N HA 0.125 4.882 4.740 0.029 0.000 0.174 97 N C -0.158 175.390 175.510 0.064 0.000 1.037 97 N CA 0.531 53.648 53.050 0.112 0.000 0.892 97 N CB 0.445 39.001 38.487 0.116 0.000 1.049 97 N HN 0.536 nan 8.380 nan 0.000 0.442 98 K N 0.855 121.278 120.400 0.039 0.000 2.471 98 K HA 0.196 4.534 4.320 0.029 0.000 0.252 98 K C 0.193 176.807 176.600 0.023 0.000 0.938 98 K CA -0.316 55.990 56.287 0.033 0.000 0.796 98 K CB 2.713 35.233 32.500 0.034 0.000 1.161 98 K HN -0.088 nan 8.250 nan 0.000 0.425 99 E N 1.378 121.592 120.200 0.023 0.000 2.253 99 E HA -0.242 4.126 4.350 0.029 0.000 0.202 99 E C 0.355 176.980 176.600 0.041 0.000 1.014 99 E CA 1.377 57.785 56.400 0.014 0.000 0.823 99 E CB 0.211 29.915 29.700 0.008 0.000 0.736 99 E HN 0.383 nan 8.360 nan 0.000 0.478 100 N N 0.779 119.515 118.700 0.061 0.000 2.276 100 N HA 0.065 4.823 4.740 0.029 0.000 0.212 100 N C -0.645 174.983 175.510 0.198 0.000 1.127 100 N CA 0.245 53.364 53.050 0.116 0.000 0.834 100 N CB 0.491 39.019 38.487 0.068 0.000 1.014 100 N HN 0.234 nan 8.380 nan 0.000 0.491 101 E N 0.530 120.787 120.200 0.096 0.000 2.280 101 E HA 0.269 4.637 4.350 0.029 0.000 0.261 101 E C -0.107 176.384 176.600 -0.181 0.000 1.088 101 E CA -0.560 55.836 56.400 -0.007 0.000 0.915 101 E CB 1.566 31.246 29.700 -0.035 0.000 1.141 101 E HN -0.054 nan 8.360 nan 0.000 0.433 102 K N 1.509 121.684 120.400 -0.374 0.000 2.185 102 K HA 0.353 4.691 4.320 0.029 0.000 0.271 102 K C 0.048 176.523 176.600 -0.210 0.000 1.013 102 K CA -0.091 55.889 56.287 -0.513 0.000 0.943 102 K CB 0.533 32.525 32.500 -0.846 0.000 0.998 102 K HN 0.408 nan 8.250 nan 0.000 0.468 103 I N -1.401 119.114 120.570 -0.092 0.000 3.145 103 I HA 0.597 4.784 4.170 0.029 0.000 0.313 103 I C -1.255 174.936 176.117 0.123 0.000 1.122 103 I CA -1.159 60.092 61.300 -0.082 0.000 0.987 103 I CB 2.292 40.135 38.000 -0.263 0.000 1.236 103 I HN 0.580 nan 8.210 nan 0.000 0.453 104 K N 1.596 121.944 120.400 -0.086 0.000 2.551 104 K HA 0.643 4.980 4.320 0.029 0.000 0.269 104 K C -2.173 174.304 176.600 -0.206 0.000 0.949 104 K CA -0.708 55.634 56.287 0.093 0.000 0.849 104 K CB 2.143 34.725 32.500 0.137 0.000 1.411 104 K HN 0.553 nan 8.250 nan 0.000 0.432 105 F N 0.287 120.318 119.950 0.135 0.000 2.598 105 F HA 0.444 4.983 4.527 0.019 0.000 0.327 105 F C -0.068 175.791 175.800 0.098 0.000 1.057 105 F CA -0.742 57.318 58.000 0.100 0.000 0.957 105 F CB 2.493 41.563 39.000 0.118 0.000 1.278 105 F HN 0.594 nan 8.300 nan 0.000 0.484 106 T N 0.337 115.066 114.554 0.292 0.000 2.749 106 T HA 0.488 4.855 4.350 0.029 0.000 0.287 106 T C 0.214 175.025 174.700 0.185 0.000 0.970 106 T CA -0.588 61.617 62.100 0.175 0.000 0.980 106 T CB 0.731 69.677 68.868 0.130 0.000 0.924 106 T HN 0.548 nan 8.240 nan 0.000 0.456 107 L N 2.195 123.486 121.223 0.112 0.000 2.667 107 L HA 0.490 4.848 4.340 0.029 0.000 0.232 107 L C 1.308 178.213 176.870 0.059 0.000 1.138 107 L CA -0.185 54.713 54.840 0.097 0.000 0.921 107 L CB -0.444 41.661 42.059 0.078 0.000 1.180 107 L HN 1.161 nan 8.230 nan 0.000 0.487 108 G N -0.747 108.063 108.800 0.017 0.000 2.392 108 G HA2 0.074 4.051 3.960 0.029 0.000 0.677 108 G HA3 0.074 4.051 3.960 0.029 0.000 0.677 108 G C -0.274 174.536 174.900 -0.150 0.000 1.334 108 G CA -0.721 44.368 45.100 -0.019 0.000 0.961 108 G HN 0.159 nan 8.290 nan 0.000 0.616 109 G N -1.172 107.497 108.800 -0.218 0.000 2.569 109 G HA2 0.587 4.564 3.960 0.029 0.000 0.249 109 G HA3 0.587 4.564 3.960 0.029 0.000 0.249 109 G C 0.507 175.155 174.900 -0.419 0.000 1.216 109 G CA 0.563 45.458 45.100 -0.341 0.000 0.845 109 G HN 1.767 nan 8.290 nan 0.000 0.568 110 Y N -1.754 118.353 120.300 -0.322 0.000 2.531 110 Y HA 0.306 4.875 4.550 0.032 0.000 0.249 110 Y C 1.621 177.383 175.900 -0.229 0.000 1.168 110 Y CA 0.143 58.063 58.100 -0.300 0.000 1.226 110 Y CB -0.122 38.268 38.460 -0.117 0.000 1.177 110 Y HN 0.433 nan 8.280 nan 0.000 0.527 111 T N -3.191 111.163 114.554 -0.333 0.000 3.084 111 T HA 0.284 4.652 4.350 0.029 0.000 0.270 111 T C 0.919 175.466 174.700 -0.255 0.000 1.008 111 T CA 0.329 62.295 62.100 -0.222 0.000 0.900 111 T CB -0.297 68.436 68.868 -0.225 0.000 1.084 111 T HN 0.339 nan 8.240 nan 0.000 0.538 112 S N 2.057 117.521 115.700 -0.394 0.000 3.530 112 S HA 0.294 4.781 4.470 0.029 0.000 0.180 112 S C 1.455 175.832 174.600 -0.371 0.000 0.889 112 S CA 0.029 58.026 58.200 -0.337 0.000 1.478 112 S CB -1.089 61.937 63.200 -0.289 0.000 0.612 112 S HN 0.338 nan 8.310 nan 0.000 0.615 113 F N 2.509 122.315 119.950 -0.239 0.000 2.307 113 F HA 0.092 4.632 4.527 0.022 0.000 0.301 113 F C 2.157 177.629 175.800 -0.546 0.000 1.076 113 F CA 0.669 58.499 58.000 -0.284 0.000 1.383 113 F CB -1.107 37.780 39.000 -0.189 0.000 1.055 113 F HN 0.404 nan 8.300 nan 0.000 0.526 114 I N -0.883 119.155 120.570 -0.886 0.000 2.830 114 I HA 0.017 4.204 4.170 0.029 0.000 0.263 114 I C 1.995 177.855 176.117 -0.428 0.000 1.230 114 I CA 1.030 61.840 61.300 -0.818 0.000 1.480 114 I CB -0.315 37.270 38.000 -0.691 0.000 1.095 114 I HN 0.105 nan 8.210 nan 0.000 0.455 115 R N 0.559 120.877 120.500 -0.304 0.000 2.316 115 R HA 0.224 4.582 4.340 0.029 0.000 0.201 115 R C 0.135 176.379 176.300 -0.093 0.000 0.888 115 R CA -0.005 56.004 56.100 -0.151 0.000 1.041 115 R CB 0.173 30.408 30.300 -0.109 0.000 1.115 115 R HN 0.268 nan 8.270 nan 0.000 0.559 116 N N 0.858 119.500 118.700 -0.097 0.000 2.576 116 N HA 0.025 4.783 4.740 0.029 0.000 0.269 116 N C -0.187 175.341 175.510 0.030 0.000 1.058 116 N CA -0.143 52.894 53.050 -0.022 0.000 0.860 116 N CB 1.118 39.593 38.487 -0.020 0.000 1.249 116 N HN -0.142 nan 8.380 nan 0.000 0.525 117 N N 1.787 120.532 118.700 0.076 0.000 2.202 117 N HA -0.225 4.533 4.740 0.029 0.000 0.197 117 N C 0.862 176.495 175.510 0.204 0.000 0.995 117 N CA 2.753 55.908 53.050 0.175 0.000 0.894 117 N CB 0.228 38.818 38.487 0.172 0.000 1.010 117 N HN 0.680 nan 8.380 nan 0.000 0.453 118 T N -4.341 110.292 114.554 0.133 0.000 3.084 118 T HA 0.197 4.565 4.350 0.029 0.000 0.270 118 T C 0.317 175.055 174.700 0.063 0.000 1.008 118 T CA -0.528 61.640 62.100 0.113 0.000 0.900 118 T CB 0.195 69.115 68.868 0.088 0.000 1.084 118 T HN 0.018 nan 8.240 nan 0.000 0.538 119 K N 2.206 122.645 120.400 0.065 0.000 2.312 119 K HA 0.188 4.525 4.320 0.029 0.000 0.287 119 K C -0.402 176.203 176.600 0.009 0.000 1.062 119 K CA -0.065 56.236 56.287 0.023 0.000 0.934 119 K CB -0.015 32.491 32.500 0.010 0.000 1.027 119 K HN 0.212 nan 8.250 nan 0.000 0.478 120 N N 1.990 120.587 118.700 -0.171 0.000 2.727 120 N HA -0.247 4.510 4.740 0.029 0.000 0.249 120 N C -1.014 174.248 175.510 -0.414 0.000 1.048 120 N CA 0.885 53.695 53.050 -0.399 0.000 0.714 120 N CB -1.064 37.414 38.487 -0.016 0.000 0.959 120 N HN 0.563 nan 8.380 nan 0.000 0.544 121 I N -1.533 118.752 120.570 -0.475 0.000 2.686 121 I HA 0.293 4.480 4.170 0.029 0.000 0.295 121 I C 1.089 177.162 176.117 -0.074 0.000 1.114 121 I CA -0.972 60.211 61.300 -0.196 0.000 1.038 121 I CB 1.513 39.464 38.000 -0.081 0.000 1.238 121 I HN -0.168 nan 8.210 nan 0.000 0.420 122 V N 6.266 126.221 119.914 0.068 0.000 2.287 122 V HA -0.186 3.951 4.120 0.029 0.000 0.248 122 V C 0.040 176.016 176.094 -0.196 0.000 1.053 122 V CA 1.674 63.990 62.300 0.026 0.000 1.027 122 V CB -0.834 31.013 31.823 0.039 0.000 0.646 122 V HN 0.611 nan 8.190 nan 0.000 0.447 123 Y N -1.912 118.510 120.300 0.202 0.000 2.536 123 Y HA 0.516 5.083 4.550 0.029 0.000 0.347 123 Y C -2.441 173.598 175.900 0.231 0.000 1.000 123 Y CA -3.143 55.025 58.100 0.114 0.000 1.051 123 Y CB 1.151 39.543 38.460 -0.115 0.000 1.259 123 Y HN -0.068 nan 8.280 nan 0.000 0.468 124 P HA -0.100 nan 4.420 nan 0.000 0.263 124 P C 0.621 178.175 177.300 0.422 0.000 1.175 124 P CA 0.519 63.795 63.100 0.292 0.000 0.761 124 P CB 0.323 32.139 31.700 0.193 0.000 0.794 125 F N 4.480 124.611 119.950 0.300 0.000 2.147 125 F HA -0.293 4.250 4.527 0.028 0.000 0.301 125 F C 1.601 177.624 175.800 0.371 0.000 1.084 125 F CA 2.413 60.636 58.000 0.371 0.000 1.268 125 F CB -0.459 38.719 39.000 0.297 0.000 1.009 125 F HN 0.351 nan 8.300 nan 0.000 0.486 126 D N -0.713 119.845 120.400 0.264 0.000 2.350 126 D HA -0.197 4.461 4.640 0.029 0.000 0.216 126 D C 1.606 177.907 176.300 0.001 0.000 0.968 126 D CA 1.029 55.087 54.000 0.098 0.000 0.894 126 D CB -1.047 39.831 40.800 0.130 0.000 0.909 126 D HN 0.491 nan 8.370 nan 0.000 0.520 127 Q N -1.139 118.648 119.800 -0.021 0.000 2.451 127 Q HA 0.033 4.391 4.340 0.029 0.000 0.206 127 Q C -0.324 175.467 176.000 -0.348 0.000 0.947 127 Q CA 0.208 55.885 55.803 -0.210 0.000 0.937 127 Q CB 0.127 28.670 28.738 -0.325 0.000 1.025 127 Q HN 0.415 nan 8.270 nan 0.000 0.511 128 Y N 0.271 120.437 120.300 -0.222 0.000 2.326 128 Y HA 0.133 4.702 4.550 0.032 0.000 0.337 128 Y C 1.000 176.708 175.900 -0.319 0.000 1.023 128 Y CA -0.754 57.149 58.100 -0.328 0.000 1.143 128 Y CB 0.716 38.900 38.460 -0.459 0.000 1.183 128 Y HN 0.032 nan 8.280 nan 0.000 0.485 129 I N -0.266 120.216 120.570 -0.147 0.000 4.018 129 I HA 0.651 4.839 4.170 0.029 0.000 0.337 129 I C 0.453 176.518 176.117 -0.087 0.000 1.327 129 I CA 0.023 61.268 61.300 -0.092 0.000 1.100 129 I CB 0.281 38.246 38.000 -0.058 0.000 1.025 129 I HN 0.366 nan 8.210 nan 0.000 0.396 130 A N 0.338 123.006 122.820 -0.253 0.000 2.547 130 A HA 0.701 5.038 4.320 0.029 0.000 0.297 130 A C -1.424 175.846 177.584 -0.525 0.000 1.056 130 A CA -0.427 51.460 52.037 -0.249 0.000 0.688 130 A CB 0.880 19.665 19.000 -0.359 0.000 1.282 130 A HN 0.304 nan 8.150 nan 0.000 0.400 131 H N 1.509 120.579 119.070 0.000 0.000 2.991 131 H HA 0.288 4.860 4.556 0.028 0.000 0.304 131 H C -1.489 173.992 175.328 0.256 0.000 1.040 131 H CA -0.251 55.853 56.048 0.093 0.000 1.410 131 H CB 0.748 30.664 29.762 0.257 0.000 1.529 131 H HN 0.671 nan 8.280 nan 0.000 0.509 132 W N 3.096 124.477 121.300 0.134 0.000 2.512 132 W HA 0.397 5.072 4.660 0.025 0.000 0.335 132 W C -0.009 176.553 176.519 0.071 0.000 1.088 132 W CA -0.852 56.533 57.345 0.067 0.000 1.236 132 W CB 1.010 30.469 29.460 -0.002 0.000 1.307 132 W HN 0.324 nan 8.180 nan 0.000 0.567 133 I N 4.118 124.846 120.570 0.264 0.000 2.406 133 I HA 0.338 4.526 4.170 0.029 0.000 0.290 133 I C -0.287 175.805 176.117 -0.040 0.000 0.999 133 I CA -1.323 60.045 61.300 0.114 0.000 1.124 133 I CB 1.287 39.329 38.000 0.071 0.000 1.289 133 I HN 0.208 nan 8.210 nan 0.000 0.441 134 I N 5.380 125.879 120.570 -0.118 0.000 2.328 134 I HA 0.401 4.589 4.170 0.029 0.000 0.287 134 I C 0.609 176.405 176.117 -0.536 0.000 1.012 134 I CA -0.272 60.833 61.300 -0.325 0.000 1.195 134 I CB 1.680 39.593 38.000 -0.146 0.000 1.350 134 I HN 0.618 nan 8.210 nan 0.000 0.464 135 G N 5.657 113.744 108.800 -1.190 0.000 2.379 135 G HA2 0.575 4.553 3.960 0.029 0.000 0.327 135 G HA3 0.575 4.553 3.960 0.029 0.000 0.327 135 G C -1.498 172.870 174.900 -0.887 0.000 1.145 135 G CA -0.253 44.126 45.100 -1.201 0.000 0.905 135 G HN 0.378 nan 8.290 nan 0.000 0.466 136 Y N 0.800 120.968 120.300 -0.220 0.000 2.364 136 Y HA 0.513 5.082 4.550 0.032 0.000 0.340 136 Y C 0.002 175.916 175.900 0.025 0.000 0.975 136 Y CA -0.658 57.312 58.100 -0.217 0.000 1.089 136 Y CB 2.778 40.944 38.460 -0.490 0.000 1.192 136 Y HN 0.344 nan 8.280 nan 0.000 0.454 137 V N 4.581 124.555 119.914 0.099 0.000 2.483 137 V HA 0.370 4.508 4.120 0.029 0.000 0.297 137 V C -1.068 175.054 176.094 0.046 0.000 1.027 137 V CA -1.137 61.202 62.300 0.065 0.000 0.855 137 V CB 0.712 32.541 31.823 0.010 0.000 0.995 137 V HN 0.642 nan 8.190 nan 0.000 0.424 138 Y N 1.358 121.689 120.300 0.052 0.000 2.509 138 Y HA 0.856 5.420 4.550 0.023 0.000 0.341 138 Y C 0.033 176.013 175.900 0.134 0.000 1.038 138 Y CA -1.087 57.051 58.100 0.065 0.000 1.089 138 Y CB 1.485 40.041 38.460 0.160 0.000 1.241 138 Y HN 0.444 nan 8.280 nan 0.000 0.468 139 T N 4.066 118.736 114.554 0.193 0.000 2.767 139 T HA 0.391 4.758 4.350 0.029 0.000 0.288 139 T C -0.043 174.823 174.700 0.276 0.000 0.963 139 T CA -0.776 61.401 62.100 0.129 0.000 1.019 139 T CB 0.283 69.221 68.868 0.117 0.000 0.923 139 T HN 0.554 nan 8.240 nan 0.000 0.468 140 R N 1.693 122.307 120.500 0.189 0.000 2.643 140 R HA 0.317 4.675 4.340 0.029 0.000 0.270 140 R C -0.105 176.290 176.300 0.157 0.000 1.061 140 R CA -0.444 55.792 56.100 0.228 0.000 1.107 140 R CB 0.453 30.796 30.300 0.071 0.000 0.999 140 R HN 0.374 nan 8.270 nan 0.000 0.460 141 V N 2.606 122.600 119.914 0.133 0.000 2.649 141 V HA 0.050 4.187 4.120 0.029 0.000 0.292 141 V C 1.319 177.440 176.094 0.045 0.000 1.055 141 V CA 0.416 62.760 62.300 0.073 0.000 1.023 141 V CB 1.387 33.232 31.823 0.037 0.000 0.992 141 V HN 1.025 nan 8.190 nan 0.000 0.480 142 A N 3.324 126.165 122.820 0.034 0.000 1.908 142 A HA -0.110 4.227 4.320 0.029 0.000 0.218 142 A C 1.601 179.194 177.584 0.014 0.000 1.181 142 A CA 1.912 53.964 52.037 0.024 0.000 0.627 142 A CB -0.456 18.557 19.000 0.022 0.000 0.818 142 A HN 0.769 nan 8.150 nan 0.000 0.445 143 T N 0.009 114.569 114.554 0.010 0.000 2.769 143 T HA 0.217 4.585 4.350 0.029 0.000 0.293 143 T C 0.820 175.522 174.700 0.003 0.000 0.931 143 T CA -0.241 61.862 62.100 0.005 0.000 1.139 143 T CB -0.031 68.838 68.868 0.002 0.000 0.881 143 T HN 0.412 nan 8.240 nan 0.000 0.532 144 R N 3.338 123.839 120.500 0.001 0.000 2.319 144 R HA 0.131 4.489 4.340 0.029 0.000 0.204 144 R C 0.154 176.453 176.300 -0.003 0.000 0.954 144 R CA 0.422 56.520 56.100 -0.002 0.000 1.066 144 R CB 0.229 30.527 30.300 -0.003 0.000 0.991 144 R HN 0.467 nan 8.270 nan 0.000 0.486 145 K N 0.641 121.041 120.400 -0.001 0.000 2.507 145 K HA 0.265 4.602 4.320 0.029 0.000 0.253 145 K C -0.647 175.954 176.600 0.001 0.000 0.969 145 K CA -0.253 56.035 56.287 0.000 0.000 0.908 145 K CB 2.126 34.627 32.500 0.002 0.000 1.127 145 K HN -0.104 nan 8.250 nan 0.000 0.437 146 S N 0.595 116.296 115.700 0.001 0.000 2.655 146 S HA 0.147 4.634 4.470 0.029 0.000 0.265 146 S C 0.217 174.829 174.600 0.019 0.000 1.240 146 S CA -0.706 57.497 58.200 0.004 0.000 0.986 146 S CB 1.326 64.526 63.200 -0.001 0.000 0.985 146 S HN 0.525 nan 8.310 nan 0.000 0.562 147 S N -0.124 115.599 115.700 0.039 0.000 2.549 147 S HA 0.237 4.725 4.470 0.029 0.000 0.283 147 S C 0.057 174.688 174.600 0.051 0.000 1.320 147 S CA -0.431 57.809 58.200 0.067 0.000 1.058 147 S CB -0.330 62.965 63.200 0.159 0.000 0.882 147 S HN 0.541 nan 8.310 nan 0.000 0.498 148 L N 4.653 125.888 121.223 0.020 0.000 3.141 148 L HA 0.362 4.720 4.340 0.029 0.000 0.267 148 L C 0.304 177.157 176.870 -0.029 0.000 1.281 148 L CA -0.270 54.574 54.840 0.007 0.000 1.037 148 L CB -0.224 41.836 42.059 0.001 0.000 1.407 148 L HN 0.659 nan 8.230 nan 0.000 0.566 149 K N -1.763 118.592 120.400 -0.075 0.000 2.372 149 K HA 0.776 5.114 4.320 0.029 0.000 0.251 149 K C -0.379 176.054 176.600 -0.278 0.000 1.055 149 K CA -0.758 55.417 56.287 -0.188 0.000 0.879 149 K CB 1.514 33.849 32.500 -0.275 0.000 1.384 149 K HN -0.108 nan 8.250 nan 0.000 0.465 150 T N -2.118 112.202 114.554 -0.390 0.000 2.949 150 T HA 0.557 4.925 4.350 0.029 0.000 0.287 150 T C -0.796 173.543 174.700 -0.601 0.000 1.034 150 T CA -0.554 61.302 62.100 -0.407 0.000 1.018 150 T CB 0.503 69.107 68.868 -0.439 0.000 1.135 150 T HN 0.503 nan 8.240 nan 0.000 0.532 151 Y N -0.110 120.083 120.300 -0.179 0.000 2.669 151 Y HA 0.580 5.146 4.550 0.028 0.000 0.335 151 Y C 0.134 175.965 175.900 -0.116 0.000 1.116 151 Y CA -1.174 56.857 58.100 -0.116 0.000 1.081 151 Y CB 1.840 40.250 38.460 -0.083 0.000 1.297 151 Y HN 1.044 nan 8.280 nan 0.000 0.484 152 N N -1.328 117.435 118.700 0.105 0.000 2.453 152 N HA 0.418 5.175 4.740 0.029 0.000 0.290 152 N C 0.004 175.542 175.510 0.048 0.000 1.250 152 N CA -0.818 52.254 53.050 0.037 0.000 0.815 152 N CB 1.166 39.658 38.487 0.008 0.000 1.381 152 N HN 0.573 nan 8.380 nan 0.000 0.510 153 I N -0.331 120.255 120.570 0.026 0.000 2.229 153 I HA -0.360 3.827 4.170 0.029 0.000 0.250 153 I C 1.211 177.340 176.117 0.020 0.000 1.096 153 I CA 1.249 62.561 61.300 0.021 0.000 1.358 153 I CB -0.527 37.483 38.000 0.017 0.000 1.047 153 I HN 0.577 nan 8.210 nan 0.000 0.422 154 N N 0.932 119.646 118.700 0.023 0.000 2.459 154 N HA -0.128 4.630 4.740 0.029 0.000 0.181 154 N C 1.094 176.619 175.510 0.024 0.000 1.046 154 N CA 0.969 54.031 53.050 0.021 0.000 0.904 154 N CB -0.139 38.359 38.487 0.019 0.000 0.964 154 N HN 0.591 nan 8.380 nan 0.000 0.444 155 E N 0.493 120.717 120.200 0.041 0.000 2.444 155 E HA 0.161 4.528 4.350 0.029 0.000 0.191 155 E C 1.514 178.092 176.600 -0.037 0.000 1.041 155 E CA -0.281 56.149 56.400 0.049 0.000 0.883 155 E CB 0.186 29.995 29.700 0.181 0.000 1.024 155 E HN 0.242 nan 8.360 nan 0.000 0.470 156 L N 0.863 122.059 121.223 -0.045 0.000 2.089 156 L HA -0.287 4.071 4.340 0.029 0.000 0.213 156 L C 1.651 178.456 176.870 -0.108 0.000 1.079 156 L CA 1.561 56.350 54.840 -0.085 0.000 0.758 156 L CB -0.378 41.660 42.059 -0.035 0.000 0.891 156 L HN 0.282 nan 8.230 nan 0.000 0.433 157 N N -0.896 117.763 118.700 -0.069 0.000 2.515 157 N HA -0.098 4.659 4.740 0.029 0.000 0.185 157 N C 1.031 176.491 175.510 -0.083 0.000 1.109 157 N CA 0.200 53.212 53.050 -0.064 0.000 0.903 157 N CB 0.248 38.717 38.487 -0.031 0.000 0.969 157 N HN 0.411 nan 8.380 nan 0.000 0.450 158 E N 0.218 120.352 120.200 -0.111 0.000 2.481 158 E HA 0.146 4.514 4.350 0.029 0.000 0.198 158 E C -0.177 176.286 176.600 -0.230 0.000 1.027 158 E CA -0.060 56.281 56.400 -0.097 0.000 0.900 158 E CB 0.714 30.418 29.700 0.006 0.000 0.993 158 E HN 0.315 nan 8.360 nan 0.000 0.482 159 I N 4.603 124.923 120.570 -0.416 0.000 2.436 159 I HA 0.095 4.282 4.170 0.029 0.000 0.289 159 I C -1.929 174.009 176.117 -0.299 0.000 1.083 159 I CA -1.914 59.027 61.300 -0.598 0.000 1.372 159 I CB 0.239 37.835 38.000 -0.672 0.000 1.408 159 I HN -0.176 nan 8.210 nan 0.000 0.516 160 P HA 0.118 nan 4.420 nan 0.000 0.271 160 P C -0.981 176.204 177.300 -0.192 0.000 1.220 160 P CA -0.263 62.749 63.100 -0.147 0.000 0.768 160 P CB 0.637 32.291 31.700 -0.076 0.000 0.848 161 K N 4.479 124.732 120.400 -0.246 0.000 2.205 161 K HA 0.217 4.554 4.320 0.029 0.000 0.279 161 K C -1.282 175.088 176.600 -0.383 0.000 1.027 161 K CA -1.566 54.476 56.287 -0.409 0.000 0.932 161 K CB 0.800 32.946 32.500 -0.590 0.000 1.032 161 K HN 0.373 nan 8.250 nan 0.000 0.466 162 P HA -0.094 nan 4.420 nan 0.000 0.242 162 P C -1.030 176.244 177.300 -0.042 0.000 1.197 162 P CA 0.758 63.754 63.100 -0.173 0.000 0.765 162 P CB -0.009 31.616 31.700 -0.124 0.000 0.936 163 Y N -3.564 116.746 120.300 0.017 0.000 2.553 163 Y HA 0.569 5.135 4.550 0.026 0.000 0.347 163 Y C 1.113 177.071 175.900 0.098 0.000 1.019 163 Y CA -1.568 56.605 58.100 0.122 0.000 1.032 163 Y CB 0.833 39.399 38.460 0.176 0.000 1.284 163 Y HN -0.448 nan 8.280 nan 0.000 0.466 164 K N 0.908 121.501 120.400 0.320 0.000 2.262 164 K HA 0.474 4.812 4.320 0.029 0.000 0.200 164 K C 0.240 176.994 176.600 0.255 0.000 1.049 164 K CA 0.826 57.231 56.287 0.197 0.000 0.979 164 K CB 0.119 32.700 32.500 0.136 0.000 0.773 164 K HN 1.090 nan 8.250 nan 0.000 0.474 165 G N -0.632 108.372 108.800 0.341 0.000 2.576 165 G HA2 0.468 4.446 3.960 0.029 0.000 0.290 165 G HA3 0.468 4.446 3.960 0.029 0.000 0.290 165 G C -1.921 173.049 174.900 0.116 0.000 1.442 165 G CA -0.663 44.568 45.100 0.219 0.000 0.792 165 G HN -0.073 nan 8.290 nan 0.000 0.491 166 V N 0.186 120.087 119.914 -0.022 0.000 2.851 166 V HA 0.622 4.760 4.120 0.029 0.000 0.307 166 V C -0.582 175.430 176.094 -0.137 0.000 1.129 166 V CA -0.964 61.257 62.300 -0.132 0.000 0.932 166 V CB 2.149 33.768 31.823 -0.340 0.000 1.024 166 V HN 0.786 nan 8.190 nan 0.000 0.426 167 K N 2.064 122.356 120.400 -0.180 0.000 2.375 167 K HA 0.865 5.202 4.320 0.029 0.000 0.249 167 K C -1.535 174.978 176.600 -0.145 0.000 0.942 167 K CA -0.781 55.359 56.287 -0.244 0.000 0.806 167 K CB 2.902 35.002 32.500 -0.668 0.000 1.227 167 K HN 0.425 nan 8.250 nan 0.000 0.430 168 V N 3.821 123.720 119.914 -0.025 0.000 2.962 168 V HA 0.783 4.921 4.120 0.029 0.000 0.313 168 V C -1.885 174.300 176.094 0.152 0.000 1.099 168 V CA -0.579 61.584 62.300 -0.229 0.000 0.971 168 V CB 1.490 33.001 31.823 -0.521 0.000 1.028 168 V HN 0.728 nan 8.190 nan 0.000 0.430 169 F N 4.025 123.926 119.950 -0.082 0.000 2.686 169 F HA 0.808 5.355 4.527 0.033 0.000 0.311 169 F C -1.762 173.903 175.800 -0.224 0.000 1.128 169 F CA -1.309 56.649 58.000 -0.070 0.000 0.946 169 F CB 1.711 40.683 39.000 -0.048 0.000 1.336 169 F HN 0.581 nan 8.300 nan 0.000 0.457 170 L N 2.378 123.639 121.223 0.063 0.000 2.385 170 L HA 0.780 5.137 4.340 0.029 0.000 0.273 170 L C -1.372 175.491 176.870 -0.012 0.000 0.990 170 L CA -0.397 54.390 54.840 -0.088 0.000 0.821 170 L CB 1.837 43.710 42.059 -0.310 0.000 1.279 170 L HN 0.943 nan 8.230 nan 0.000 0.412 171 Q N 2.062 121.873 119.800 0.018 0.000 2.522 171 Q HA 0.348 4.705 4.340 0.029 0.000 0.285 171 Q C -1.846 174.136 176.000 -0.029 0.000 0.982 171 Q CA -0.575 55.189 55.803 -0.065 0.000 0.805 171 Q CB 2.050 30.769 28.738 -0.032 0.000 1.457 171 Q HN 0.680 nan 8.270 nan 0.000 0.394 172 D N 1.589 121.930 120.400 -0.097 0.000 2.382 172 D HA 0.102 4.759 4.640 0.029 0.000 0.245 172 D C 0.578 176.820 176.300 -0.095 0.000 1.120 172 D CA 0.016 54.032 54.000 0.026 0.000 0.890 172 D CB 0.937 41.686 40.800 -0.084 0.000 1.201 172 D HN 0.472 nan 8.370 nan 0.000 0.433 173 K N 2.858 123.291 120.400 0.054 0.000 2.032 173 K HA -0.146 4.192 4.320 0.029 0.000 0.209 173 K C 1.902 178.298 176.600 -0.340 0.000 1.048 173 K CA 1.192 57.452 56.287 -0.044 0.000 0.927 173 K CB -0.113 32.440 32.500 0.089 0.000 0.712 173 K HN 0.801 nan 8.250 nan 0.000 0.441 174 W N 0.769 121.720 121.300 -0.581 0.000 2.350 174 W HA -0.154 4.523 4.660 0.029 0.000 0.289 174 W C 1.286 177.587 176.519 -0.363 0.000 1.215 174 W CA 0.589 57.323 57.345 -1.017 0.000 1.236 174 W CB -0.881 28.166 29.460 -0.689 0.000 1.130 174 W HN -0.135 nan 8.180 nan 0.000 0.541 175 V N 3.284 122.578 119.914 -1.033 0.000 2.427 175 V HA -0.292 3.845 4.120 0.029 0.000 0.248 175 V C 2.447 178.299 176.094 -0.403 0.000 1.051 175 V CA 2.388 64.108 62.300 -0.967 0.000 1.048 175 V CB -0.745 30.452 31.823 -1.044 0.000 0.666 175 V HN 0.376 nan 8.190 nan 0.000 0.456 176 I N -1.425 118.980 120.570 -0.275 0.000 3.883 176 I HA 0.474 4.662 4.170 0.029 0.000 0.326 176 I C 1.031 177.164 176.117 0.027 0.000 1.283 176 I CA -0.156 61.062 61.300 -0.137 0.000 1.161 176 I CB -0.293 37.720 38.000 0.021 0.000 1.012 176 I HN 0.078 nan 8.210 nan 0.000 0.421 177 A N 1.649 124.514 122.820 0.076 0.000 2.445 177 A HA 0.637 4.975 4.320 0.029 0.000 0.242 177 A C 0.615 178.443 177.584 0.406 0.000 1.075 177 A CA 0.353 52.562 52.037 0.288 0.000 0.777 177 A CB 0.017 19.253 19.000 0.395 0.000 1.013 177 A HN 0.498 nan 8.150 nan 0.000 0.493 178 G N -0.361 108.682 108.800 0.404 0.000 2.795 178 G HA2 0.493 4.471 3.960 0.029 0.000 0.267 178 G HA3 0.493 4.471 3.960 0.029 0.000 0.267 178 G C -0.118 174.990 174.900 0.347 0.000 1.362 178 G CA 0.297 45.544 45.100 0.245 0.000 1.048 178 G HN 0.699 nan 8.290 nan 0.000 0.547 179 D N -1.540 118.900 120.400 0.066 0.000 2.433 179 D HA 0.121 4.778 4.640 0.029 0.000 0.211 179 D C 0.439 176.837 176.300 0.164 0.000 1.114 179 D CA -0.042 53.886 54.000 -0.120 0.000 0.837 179 D CB 0.141 40.685 40.800 -0.427 0.000 0.984 179 D HN 0.176 nan 8.370 nan 0.000 0.505 180 L N 0.951 122.349 121.223 0.291 0.000 2.346 180 L HA 0.672 5.029 4.340 0.029 0.000 0.276 180 L C 0.349 177.452 176.870 0.388 0.000 1.006 180 L CA -1.519 53.501 54.840 0.301 0.000 0.817 180 L CB 1.921 44.103 42.059 0.204 0.000 1.272 180 L HN -0.099 nan 8.230 nan 0.000 0.421 181 A N 1.724 124.782 122.820 0.396 0.000 2.561 181 A HA 0.306 4.643 4.320 0.029 0.000 0.234 181 A C 1.206 178.925 177.584 0.226 0.000 1.055 181 A CA 0.545 52.794 52.037 0.353 0.000 0.756 181 A CB 0.260 19.543 19.000 0.472 0.000 0.986 181 A HN 0.996 nan 8.150 nan 0.000 0.505 182 G N 0.338 109.228 108.800 0.150 0.000 2.777 182 G HA2 0.358 4.335 3.960 0.029 0.000 0.211 182 G HA3 0.358 4.335 3.960 0.029 0.000 0.211 182 G C 0.506 175.468 174.900 0.102 0.000 1.149 182 G CA 0.982 46.148 45.100 0.110 0.000 0.785 182 G HN 1.627 nan 8.290 nan 0.000 0.536 183 S N -2.329 113.445 115.700 0.123 0.000 2.547 183 S HA 0.648 5.136 4.470 0.029 0.000 0.270 183 S C 0.597 175.271 174.600 0.124 0.000 1.150 183 S CA 0.080 58.339 58.200 0.098 0.000 0.850 183 S CB 1.437 64.674 63.200 0.062 0.000 1.118 183 S HN 0.278 nan 8.310 nan 0.000 0.461 184 G N 1.944 110.801 108.800 0.096 0.000 2.670 184 G HA2 0.028 4.005 3.960 0.029 0.000 0.219 184 G HA3 0.028 4.005 3.960 0.029 0.000 0.219 184 G C 1.105 176.042 174.900 0.062 0.000 1.342 184 G CA 0.607 45.767 45.100 0.099 0.000 0.902 184 G HN 0.843 nan 8.290 nan 0.000 0.553 185 N N 1.223 119.944 118.700 0.036 0.000 2.272 185 N HA -0.110 4.648 4.740 0.029 0.000 0.185 185 N C 1.669 177.169 175.510 -0.016 0.000 1.014 185 N CA 2.123 55.179 53.050 0.011 0.000 0.870 185 N CB -1.108 37.385 38.487 0.010 0.000 0.975 185 N HN 0.397 nan 8.380 nan 0.000 0.433 186 T N -3.807 110.737 114.554 -0.017 0.000 3.163 186 T HA 0.076 4.444 4.350 0.029 0.000 0.252 186 T C 0.287 174.914 174.700 -0.121 0.000 1.056 186 T CA 0.103 62.173 62.100 -0.051 0.000 0.947 186 T CB -1.393 67.462 68.868 -0.021 0.000 1.016 186 T HN 0.397 nan 8.240 nan 0.000 0.554 187 T N 0.801 115.273 114.554 -0.137 0.000 3.151 187 T HA -0.244 4.124 4.350 0.029 0.000 0.438 187 T C -0.221 174.217 174.700 -0.437 0.000 0.772 187 T CA 0.340 62.230 62.100 -0.350 0.000 2.200 187 T CB -2.372 66.065 68.868 -0.717 0.000 1.653 187 T HN 0.689 nan 8.240 nan 0.000 0.581 188 N N 0.688 119.345 118.700 -0.072 0.000 2.466 188 N HA 0.510 5.268 4.740 0.029 0.000 0.294 188 N C 0.363 175.880 175.510 0.011 0.000 1.129 188 N CA -0.928 52.093 53.050 -0.049 0.000 0.931 188 N CB 1.137 39.617 38.487 -0.011 0.000 1.193 188 N HN 0.456 nan 8.380 nan 0.000 0.500 189 I N 0.998 121.426 120.570 -0.235 0.000 2.496 189 I HA 0.122 4.310 4.170 0.029 0.000 0.285 189 I C 1.200 177.157 176.117 -0.266 0.000 1.080 189 I CA -0.139 60.723 61.300 -0.731 0.000 1.404 189 I CB 0.809 38.282 38.000 -0.880 0.000 1.403 189 I HN 0.427 nan 8.210 nan 0.000 0.539 190 G N 4.021 112.746 108.800 -0.124 0.000 2.389 190 G HA2 0.462 4.440 3.960 0.029 0.000 0.317 190 G HA3 0.462 4.440 3.960 0.029 0.000 0.317 190 G C -0.110 174.892 174.900 0.170 0.000 1.137 190 G CA -0.439 44.718 45.100 0.094 0.000 0.870 190 G HN 0.680 nan 8.290 nan 0.000 0.496 191 S N 1.213 117.060 115.700 0.245 0.000 2.661 191 S HA 0.547 5.035 4.470 0.029 0.000 0.265 191 S C 0.808 175.571 174.600 0.272 0.000 1.225 191 S CA -0.736 57.653 58.200 0.316 0.000 0.986 191 S CB 0.580 64.109 63.200 0.548 0.000 1.008 191 S HN 0.945 nan 8.310 nan 0.000 0.565 192 I N -0.871 119.811 120.570 0.188 0.000 2.836 192 I HA 0.298 4.486 4.170 0.029 0.000 0.285 192 I C 0.037 176.269 176.117 0.193 0.000 1.174 192 I CA -0.356 60.981 61.300 0.063 0.000 1.405 192 I CB 0.067 37.958 38.000 -0.181 0.000 1.385 192 I HN 0.742 nan 8.210 nan 0.000 0.594 193 H N 4.835 123.923 119.070 0.030 0.000 2.818 193 H HA 0.761 5.334 4.556 0.029 0.000 0.269 193 H C -0.625 174.691 175.328 -0.020 0.000 1.277 193 H CA -0.146 55.928 56.048 0.044 0.000 1.290 193 H CB 0.160 29.929 29.762 0.012 0.000 1.479 193 H HN 0.869 nan 8.280 nan 0.000 0.507 194 A N 4.141 126.914 122.820 -0.079 0.000 2.525 194 A HA 0.444 4.782 4.320 0.029 0.000 0.291 194 A C -0.972 176.579 177.584 -0.055 0.000 1.268 194 A CA -0.816 51.111 52.037 -0.183 0.000 0.712 194 A CB 1.067 19.904 19.000 -0.272 0.000 1.320 194 A HN 0.710 nan 8.150 nan 0.000 0.456 195 H N -0.594 118.497 119.070 0.036 0.000 2.505 195 H HA 0.204 4.778 4.556 0.030 0.000 0.355 195 H C 0.656 176.157 175.328 0.289 0.000 1.179 195 H CA 0.455 56.579 56.048 0.126 0.000 1.343 195 H CB 0.886 30.676 29.762 0.046 0.000 1.501 195 H HN 0.776 nan 8.280 nan 0.000 0.569 196 Y N 2.651 123.133 120.300 0.303 0.000 2.096 196 Y HA -0.356 4.210 4.550 0.027 0.000 0.278 196 Y C 2.506 178.523 175.900 0.195 0.000 1.192 196 Y CA 2.385 60.642 58.100 0.262 0.000 1.143 196 Y CB -0.055 38.497 38.460 0.153 0.000 0.963 196 Y HN 0.591 nan 8.280 nan 0.000 0.505 197 K N -0.068 120.352 120.400 0.034 0.000 2.074 197 K HA -0.245 4.093 4.320 0.029 0.000 0.209 197 K C 1.569 178.051 176.600 -0.197 0.000 1.048 197 K CA 2.130 58.334 56.287 -0.138 0.000 0.926 197 K CB -0.350 32.133 32.500 -0.028 0.000 0.713 197 K HN 0.404 nan 8.250 nan 0.000 0.444 198 D N -0.270 120.049 120.400 -0.135 0.000 2.219 198 D HA -0.131 4.527 4.640 0.029 0.000 0.205 198 D C 1.691 177.733 176.300 -0.430 0.000 0.970 198 D CA 1.003 54.845 54.000 -0.263 0.000 0.851 198 D CB -0.208 40.424 40.800 -0.280 0.000 0.943 198 D HN 0.243 nan 8.370 nan 0.000 0.488 199 F N 0.464 120.140 119.950 -0.457 0.000 2.187 199 F HA -0.099 4.448 4.527 0.033 0.000 0.295 199 F C 2.486 177.813 175.800 -0.788 0.000 1.091 199 F CA 0.384 57.943 58.000 -0.736 0.000 1.308 199 F CB -0.572 37.701 39.000 -1.211 0.000 1.030 199 F HN -0.184 nan 8.300 nan 0.000 0.487 200 V N 0.079 119.664 119.914 -0.548 0.000 2.261 200 V HA -0.270 3.867 4.120 0.029 0.000 0.246 200 V C 2.047 177.979 176.094 -0.271 0.000 1.047 200 V CA 2.057 64.119 62.300 -0.397 0.000 1.015 200 V CB -0.632 30.950 31.823 -0.401 0.000 0.642 200 V HN 0.305 nan 8.190 nan 0.000 0.446 201 E N -0.014 120.033 120.200 -0.254 0.000 2.274 201 E HA 0.071 4.439 4.350 0.029 0.000 0.194 201 E C 1.484 177.955 176.600 -0.216 0.000 0.996 201 E CA 0.620 56.903 56.400 -0.195 0.000 0.840 201 E CB -0.117 29.486 29.700 -0.162 0.000 0.772 201 E HN 0.703 nan 8.360 nan 0.000 0.491 202 G N 2.282 110.912 108.800 -0.283 0.000 2.248 202 G HA2 -0.291 3.687 3.960 0.029 0.000 0.263 202 G HA3 -0.291 3.687 3.960 0.029 0.000 0.263 202 G C -0.283 174.450 174.900 -0.279 0.000 1.082 202 G CA -0.035 44.878 45.100 -0.311 0.000 0.863 202 G HN 0.118 nan 8.290 nan 0.000 0.495 203 K N 0.947 121.181 120.400 -0.276 0.000 2.150 203 K HA 0.454 4.791 4.320 0.029 0.000 0.261 203 K C 1.274 177.728 176.600 -0.244 0.000 1.127 203 K CA 0.266 56.423 56.287 -0.217 0.000 0.989 203 K CB 0.760 33.148 32.500 -0.186 0.000 1.475 203 K HN 0.380 nan 8.250 nan 0.000 0.391 204 G N 0.865 109.539 108.800 -0.210 0.000 2.583 204 G HA2 0.360 4.338 3.960 0.029 0.000 0.280 204 G HA3 0.360 4.338 3.960 0.029 0.000 0.280 204 G C 0.711 175.540 174.900 -0.118 0.000 1.376 204 G CA -0.670 44.323 45.100 -0.178 0.000 1.043 204 G HN 0.572 nan 8.290 nan 0.000 0.538 205 I N -3.945 116.549 120.570 -0.127 0.000 4.187 205 I HA 0.494 4.682 4.170 0.029 0.000 0.326 205 I C -0.242 175.750 176.117 -0.209 0.000 1.302 205 I CA -0.354 60.817 61.300 -0.215 0.000 1.196 205 I CB 0.303 38.083 38.000 -0.367 0.000 1.095 205 I HN 0.048 nan 8.210 nan 0.000 0.411 206 F N 2.672 122.698 119.950 0.127 0.000 2.389 206 F HA 0.279 4.822 4.527 0.028 0.000 0.337 206 F C 1.366 177.337 175.800 0.286 0.000 1.112 206 F CA -0.170 57.957 58.000 0.213 0.000 1.192 206 F CB 0.464 39.674 39.000 0.351 0.000 1.185 206 F HN -0.060 nan 8.300 nan 0.000 0.552 207 D N 0.035 120.678 120.400 0.404 0.000 2.234 207 D HA -0.016 4.642 4.640 0.029 0.000 0.205 207 D C 0.461 176.884 176.300 0.205 0.000 0.962 207 D CA 1.012 55.175 54.000 0.271 0.000 0.855 207 D CB 0.258 41.168 40.800 0.184 0.000 0.951 207 D HN 0.451 nan 8.370 nan 0.000 0.500 208 S N -1.703 114.037 115.700 0.066 0.000 2.636 208 S HA 0.203 4.691 4.470 0.029 0.000 0.268 208 S C 0.499 174.642 174.600 -0.761 0.000 1.159 208 S CA -0.847 57.072 58.200 -0.467 0.000 0.815 208 S CB 2.198 65.261 63.200 -0.229 0.000 1.130 208 S HN -0.083 nan 8.310 nan 0.000 0.471 209 E N 0.342 119.751 120.200 -1.317 0.000 2.150 209 E HA -0.173 4.195 4.350 0.029 0.000 0.193 209 E C 1.202 177.688 176.600 -0.191 0.000 0.985 209 E CA 1.583 57.445 56.400 -0.897 0.000 0.814 209 E CB -0.219 28.881 29.700 -1.000 0.000 0.752 209 E HN 0.707 nan 8.360 nan 0.000 0.466 210 D N 0.357 120.647 120.400 -0.183 0.000 2.178 210 D HA -0.190 4.468 4.640 0.029 0.000 0.202 210 D C 1.870 178.171 176.300 0.002 0.000 0.974 210 D CA 1.183 55.160 54.000 -0.039 0.000 0.841 210 D CB 0.028 40.815 40.800 -0.022 0.000 0.953 210 D HN 0.273 nan 8.370 nan 0.000 0.478 211 E N -1.301 118.907 120.200 0.013 0.000 2.107 211 E HA -0.147 4.221 4.350 0.029 0.000 0.191 211 E C 1.869 178.379 176.600 -0.149 0.000 0.982 211 E CA 0.468 56.928 56.400 0.101 0.000 0.809 211 E CB -0.268 29.596 29.700 0.273 0.000 0.756 211 E HN 0.396 nan 8.360 nan 0.000 0.459 212 F N 1.406 121.043 119.950 -0.521 0.000 2.095 212 F HA -0.203 4.339 4.527 0.026 0.000 0.298 212 F C 1.774 177.361 175.800 -0.355 0.000 1.104 212 F CA 1.445 58.824 58.000 -1.036 0.000 1.232 212 F CB -0.382 38.291 39.000 -0.544 0.000 0.987 212 F HN -0.013 nan 8.300 nan 0.000 0.475 213 L N 0.175 121.108 121.223 -0.485 0.000 2.017 213 L HA -0.202 4.156 4.340 0.029 0.000 0.208 213 L C 2.286 179.016 176.870 -0.233 0.000 1.073 213 L CA 1.896 56.480 54.840 -0.428 0.000 0.745 213 L CB -0.862 41.143 42.059 -0.090 0.000 0.894 213 L HN 0.197 nan 8.230 nan 0.000 0.432 214 D N -0.951 119.388 120.400 -0.101 0.000 2.117 214 D HA -0.279 4.379 4.640 0.029 0.000 0.197 214 D C 2.062 178.335 176.300 -0.044 0.000 0.987 214 D CA 1.177 55.195 54.000 0.030 0.000 0.829 214 D CB -0.074 40.845 40.800 0.198 0.000 0.961 214 D HN 0.284 nan 8.370 nan 0.000 0.460 215 Y N -0.650 119.377 120.300 -0.455 0.000 2.128 215 Y HA -0.173 4.393 4.550 0.028 0.000 0.284 215 Y C 1.677 177.271 175.900 -0.510 0.000 1.154 215 Y CA 1.835 59.485 58.100 -0.750 0.000 1.149 215 Y CB -0.524 37.385 38.460 -0.918 0.000 0.976 215 Y HN 0.094 nan 8.280 nan 0.000 0.505 216 W N 0.084 121.260 121.300 -0.206 0.000 2.584 216 W HA 0.058 4.741 4.660 0.038 0.000 0.264 216 W C 2.261 178.645 176.519 -0.225 0.000 1.264 216 W CA 0.565 57.742 57.345 -0.280 0.000 1.306 216 W CB -0.041 29.166 29.460 -0.421 0.000 1.110 216 W HN -0.147 nan 8.180 nan 0.000 0.606 217 R N 0.065 120.548 120.500 -0.028 0.000 2.236 217 R HA 0.007 4.365 4.340 0.029 0.000 0.208 217 R C 0.982 177.283 176.300 0.001 0.000 1.036 217 R CA 0.739 56.831 56.100 -0.013 0.000 1.001 217 R CB -0.163 30.122 30.300 -0.025 0.000 0.896 217 R HN 0.183 nan 8.270 nan 0.000 0.464 218 N N -0.687 117.988 118.700 -0.041 0.000 2.177 218 N HA -0.034 4.723 4.740 0.029 0.000 0.218 218 N C -0.854 174.459 175.510 -0.328 0.000 1.182 218 N CA -0.091 52.903 53.050 -0.093 0.000 0.882 218 N CB 0.672 39.164 38.487 0.008 0.000 1.052 218 N HN 0.089 nan 8.380 nan 0.000 0.519 219 Y N 2.840 122.826 120.300 -0.525 0.000 2.442 219 Y HA 0.026 4.594 4.550 0.030 0.000 0.330 219 Y C 0.532 176.130 175.900 -0.502 0.000 1.129 219 Y CA 0.096 57.717 58.100 -0.798 0.000 1.365 219 Y CB 0.508 38.409 38.460 -0.930 0.000 1.233 219 Y HN -0.092 nan 8.280 nan 0.000 0.529 220 E N 5.550 125.241 120.200 -0.847 0.000 2.319 220 E HA 0.155 4.522 4.350 0.029 0.000 0.268 220 E C 0.748 177.142 176.600 -0.344 0.000 1.050 220 E CA -0.324 55.789 56.400 -0.478 0.000 0.878 220 E CB 1.087 30.499 29.700 -0.481 0.000 1.066 220 E HN 0.823 nan 8.360 nan 0.000 0.406 221 R N 0.235 120.707 120.500 -0.047 0.000 2.075 221 R HA -0.048 4.310 4.340 0.029 0.000 0.232 221 R C 1.089 177.404 176.300 0.026 0.000 1.126 221 R CA 1.362 57.526 56.100 0.108 0.000 0.963 221 R CB -0.182 30.175 30.300 0.094 0.000 0.858 221 R HN 0.584 nan 8.270 nan 0.000 0.435 222 T N -2.441 112.072 114.554 -0.068 0.000 2.918 222 T HA 0.205 4.573 4.350 0.029 0.000 0.286 222 T C 1.102 175.723 174.700 -0.130 0.000 1.026 222 T CA -0.514 61.548 62.100 -0.063 0.000 1.031 222 T CB 1.971 70.811 68.868 -0.045 0.000 1.046 222 T HN 0.089 nan 8.240 nan 0.000 0.479 223 S N 0.541 116.185 115.700 -0.092 0.000 2.419 223 S HA -0.231 4.256 4.470 0.029 0.000 0.233 223 S C 1.898 176.429 174.600 -0.114 0.000 1.016 223 S CA 1.019 59.152 58.200 -0.112 0.000 0.974 223 S CB -0.734 62.432 63.200 -0.056 0.000 0.786 223 S HN 0.804 nan 8.310 nan 0.000 0.492 224 Q N 0.982 120.730 119.800 -0.087 0.000 2.061 224 Q HA -0.067 4.290 4.340 0.029 0.000 0.204 224 Q C 2.144 178.082 176.000 -0.104 0.000 0.984 224 Q CA 1.710 57.467 55.803 -0.076 0.000 0.846 224 Q CB -0.277 28.428 28.738 -0.055 0.000 0.902 224 Q HN 0.643 nan 8.270 nan 0.000 0.421 225 L N -0.189 120.955 121.223 -0.132 0.000 2.217 225 L HA -0.096 4.262 4.340 0.029 0.000 0.211 225 L C 2.582 179.304 176.870 -0.247 0.000 1.107 225 L CA 0.714 55.455 54.840 -0.164 0.000 0.783 225 L CB -0.235 41.725 42.059 -0.164 0.000 0.919 225 L HN 0.152 nan 8.230 nan 0.000 0.442 226 R N -0.154 120.161 120.500 -0.308 0.000 2.115 226 R HA -0.070 4.287 4.340 0.029 0.000 0.226 226 R C 1.738 177.865 176.300 -0.288 0.000 1.100 226 R CA 0.816 56.659 56.100 -0.427 0.000 0.980 226 R CB -0.275 29.723 30.300 -0.504 0.000 0.875 226 R HN 0.336 nan 8.270 nan 0.000 0.445 227 N N 0.852 119.446 118.700 -0.177 0.000 2.519 227 N HA -0.114 4.644 4.740 0.029 0.000 0.186 227 N C 0.431 175.897 175.510 -0.074 0.000 1.062 227 N CA 1.081 54.070 53.050 -0.102 0.000 0.910 227 N CB -0.009 38.438 38.487 -0.067 0.000 0.958 227 N HN 0.192 nan 8.380 nan 0.000 0.445 228 D N -0.995 119.347 120.400 -0.095 0.000 2.398 228 D HA 0.100 4.758 4.640 0.029 0.000 0.210 228 D C 1.121 177.400 176.300 -0.035 0.000 1.094 228 D CA 0.234 54.208 54.000 -0.044 0.000 0.839 228 D CB 1.008 41.786 40.800 -0.037 0.000 0.963 228 D HN 0.240 nan 8.370 nan 0.000 0.506 229 K N -0.545 119.765 120.400 -0.149 0.000 2.830 229 K HA 0.148 4.486 4.320 0.029 0.000 0.250 229 K C -0.864 175.640 176.600 -0.159 0.000 1.395 229 K CA -0.047 56.085 56.287 -0.258 0.000 0.886 229 K CB 1.159 33.285 32.500 -0.623 0.000 1.889 229 K HN -0.016 nan 8.250 nan 0.000 0.368 230 Y N -1.597 118.487 120.300 -0.360 0.000 2.565 230 Y HA 0.451 5.018 4.550 0.029 0.000 0.330 230 Y C -0.720 175.035 175.900 -0.241 0.000 1.150 230 Y CA -1.078 56.885 58.100 -0.229 0.000 1.055 230 Y CB 0.655 39.004 38.460 -0.185 0.000 1.337 230 Y HN 0.079 nan 8.280 nan 0.000 0.457 231 N N 1.301 120.038 118.700 0.063 0.000 2.181 231 N HA 0.087 4.845 4.740 0.029 0.000 0.207 231 N C -1.012 174.643 175.510 0.241 0.000 1.182 231 N CA 0.297 53.374 53.050 0.046 0.000 0.893 231 N CB 0.475 38.970 38.487 0.013 0.000 1.032 231 N HN 0.888 nan 8.380 nan 0.000 0.513 232 N N -1.089 117.812 118.700 0.334 0.000 3.106 232 N HA 0.113 4.870 4.740 0.029 0.000 0.253 232 N C 0.358 176.074 175.510 0.342 0.000 1.506 232 N CA -0.693 52.538 53.050 0.303 0.000 0.876 232 N CB 0.503 39.077 38.487 0.144 0.000 1.452 232 N HN -0.274 nan 8.380 nan 0.000 0.542 233 I N 0.454 121.083 120.570 0.098 0.000 2.208 233 I HA -0.181 4.006 4.170 0.029 0.000 0.245 233 I C 1.653 177.869 176.117 0.166 0.000 1.097 233 I CA 1.780 63.109 61.300 0.049 0.000 1.363 233 I CB -0.653 37.196 38.000 -0.252 0.000 1.051 233 I HN 0.624 nan 8.210 nan 0.000 0.413 234 S N 0.271 116.031 115.700 0.100 0.000 2.353 234 S HA -0.240 4.247 4.470 0.029 0.000 0.222 234 S C 1.855 176.526 174.600 0.119 0.000 1.035 234 S CA 1.792 60.044 58.200 0.087 0.000 1.025 234 S CB -0.496 62.737 63.200 0.056 0.000 0.902 234 S HN 0.570 nan 8.310 nan 0.000 0.440 235 E N -0.324 119.969 120.200 0.156 0.000 2.204 235 E HA -0.158 4.210 4.350 0.029 0.000 0.194 235 E C 1.817 178.538 176.600 0.200 0.000 0.989 235 E CA 0.951 57.460 56.400 0.181 0.000 0.824 235 E CB -0.199 29.621 29.700 0.201 0.000 0.756 235 E HN 0.693 nan 8.360 nan 0.000 0.477 236 Y N 1.719 122.018 120.300 -0.001 0.000 2.200 236 Y HA -0.122 4.447 4.550 0.031 0.000 0.290 236 Y C 2.053 177.973 175.900 0.034 0.000 1.137 236 Y CA 1.437 59.346 58.100 -0.320 0.000 1.163 236 Y CB -0.002 38.210 38.460 -0.413 0.000 0.988 236 Y HN -0.211 nan 8.280 nan 0.000 0.518 237 R N 0.241 120.706 120.500 -0.059 0.000 2.120 237 R HA -0.171 4.186 4.340 0.029 0.000 0.234 237 R C 2.249 178.530 176.300 -0.031 0.000 1.123 237 R CA 1.248 57.283 56.100 -0.110 0.000 0.975 237 R CB -0.461 29.860 30.300 0.035 0.000 0.866 237 R HN 0.431 nan 8.270 nan 0.000 0.446 238 N N 0.086 118.818 118.700 0.053 0.000 2.270 238 N HA -0.184 4.574 4.740 0.029 0.000 0.181 238 N C 1.506 177.127 175.510 0.185 0.000 1.016 238 N CA 0.903 54.023 53.050 0.117 0.000 0.870 238 N CB -0.029 38.523 38.487 0.108 0.000 0.979 238 N HN 0.283 nan 8.380 nan 0.000 0.431 239 W N 1.590 122.853 121.300 -0.061 0.000 2.402 239 W HA -0.006 4.672 4.660 0.031 0.000 0.286 239 W C 1.891 178.328 176.519 -0.137 0.000 1.221 239 W CA 0.574 57.880 57.345 -0.065 0.000 1.257 239 W CB -0.156 29.277 29.460 -0.045 0.000 1.120 239 W HN -0.036 nan 8.180 nan 0.000 0.551 240 I N 0.099 120.538 120.570 -0.218 0.000 2.202 240 I HA -0.281 3.907 4.170 0.029 0.000 0.242 240 I C 2.290 178.261 176.117 -0.244 0.000 1.091 240 I CA 1.603 62.684 61.300 -0.365 0.000 1.368 240 I CB -1.873 35.942 38.000 -0.307 0.000 1.058 240 I HN 0.128 nan 8.210 nan 0.000 0.410 241 Y N 2.342 122.525 120.300 -0.195 0.000 2.165 241 Y HA -0.258 4.310 4.550 0.029 0.000 0.286 241 Y C 2.698 178.508 175.900 -0.150 0.000 1.155 241 Y CA 1.805 59.822 58.100 -0.137 0.000 1.164 241 Y CB -0.509 37.901 38.460 -0.083 0.000 0.978 241 Y HN -0.003 nan 8.280 nan 0.000 0.513 242 R N 0.014 120.338 120.500 -0.293 0.000 2.293 242 R HA 0.024 4.381 4.340 0.029 0.000 0.219 242 R C 1.269 177.332 176.300 -0.395 0.000 1.091 242 R CA 0.990 56.879 56.100 -0.352 0.000 1.004 242 R CB -0.451 29.779 30.300 -0.117 0.000 0.865 242 R HN 0.672 nan 8.270 nan 0.000 0.469 243 G N 0.436 108.971 108.800 -0.442 0.000 2.131 243 G HA2 -0.291 3.687 3.960 0.029 0.000 0.201 243 G HA3 -0.291 3.687 3.960 0.029 0.000 0.201 243 G C -0.231 174.368 174.900 -0.501 0.000 1.000 243 G CA -0.200 44.660 45.100 -0.400 0.000 0.680 243 G HN 0.350 nan 8.290 nan 0.000 0.514 244 R N -1.282 118.704 120.500 -0.857 0.000 3.332 244 R HA -0.210 4.148 4.340 0.029 0.000 0.263 244 R C 0.636 176.510 176.300 -0.710 0.000 1.053 244 R CA 1.875 57.117 56.100 -1.429 0.000 0.705 244 R CB -1.855 27.817 30.300 -1.046 0.000 1.166 244 R HN 1.125 nan 8.270 nan 0.000 0.427 245 K N 0.000 120.115 120.400 -0.474 0.000 2.780 245 K HA 0.000 4.338 4.320 0.029 0.000 0.191 245 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 245 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543