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 1zvm_1_C DATA FIRST_RESID 46 DATA SEQUENCE WRQQWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE EDTLLGYLAD DLTWcGEFAT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE GREDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYRPDKFL QcVKNPEDSS DATA SEQUENCE cTS 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.479 176.519 -0.067 0.000 1.175 46 W CA 0.000 57.319 57.345 -0.043 0.000 1.226 46 W CB 0.000 29.438 29.460 -0.036 0.000 1.126 47 R N 3.235 123.219 120.500 -0.861 0.000 2.522 47 R HA 0.082 4.422 4.340 0.000 0.000 0.284 47 R C 1.017 177.071 176.300 -0.410 0.000 1.032 47 R CA 1.276 56.877 56.100 -0.832 0.000 1.049 47 R CB 0.873 30.354 30.300 -1.365 0.000 0.956 47 R HN 0.294 nan 8.270 nan 0.000 0.422 48 Q N 2.219 121.870 119.800 -0.248 0.000 2.462 48 Q HA 0.097 4.437 4.340 0.000 0.000 0.224 48 Q C 0.025 175.882 176.000 -0.238 0.000 0.911 48 Q CA 0.455 56.152 55.803 -0.177 0.000 0.925 48 Q CB 0.847 29.549 28.738 -0.060 0.000 1.063 48 Q HN 0.619 nan 8.270 nan 0.000 0.572 49 Q N -0.932 118.713 119.800 -0.258 0.000 2.501 49 Q HA 0.313 4.653 4.340 0.000 0.000 0.288 49 Q C -1.497 174.331 176.000 -0.287 0.000 1.051 49 Q CA -0.718 54.934 55.803 -0.252 0.000 0.788 49 Q CB 1.713 30.416 28.738 -0.059 0.000 1.469 49 Q HN 0.065 nan 8.270 nan 0.000 0.416 50 W N -0.148 121.150 121.300 -0.004 0.000 2.089 50 W HA 0.208 4.868 4.660 0.000 0.000 0.362 50 W C 1.083 177.613 176.519 0.019 0.000 1.362 50 W CA -0.292 57.050 57.345 -0.005 0.000 1.460 50 W CB 0.701 30.143 29.460 -0.030 0.000 1.204 50 W HN 0.595 nan 8.180 nan 0.000 0.657 51 S N -0.046 115.850 115.700 0.326 0.000 2.503 51 S HA 0.160 4.630 4.470 0.000 0.000 0.215 51 S C 0.599 175.284 174.600 0.140 0.000 1.003 51 S CA 0.060 58.374 58.200 0.190 0.000 0.910 51 S CB 0.033 63.334 63.200 0.168 0.000 0.790 51 S HN 0.552 nan 8.310 nan 0.000 0.514 52 G N 2.116 110.997 108.800 0.135 0.000 2.488 52 G HA2 0.560 4.520 3.960 0.000 0.000 0.318 52 G HA3 0.560 4.520 3.960 0.000 0.000 0.318 52 G C -3.109 171.823 174.900 0.054 0.000 1.188 52 G CA -1.796 43.343 45.100 0.064 0.000 0.944 52 G HN 0.014 nan 8.290 nan 0.000 0.495 53 P HA 0.190 nan 4.420 nan 0.000 0.268 53 P C 0.685 177.985 177.300 0.001 0.000 1.208 53 P CA 0.125 63.240 63.100 0.025 0.000 0.777 53 P CB 0.716 32.425 31.700 0.016 0.000 0.875 54 G N 0.718 109.534 108.800 0.027 0.000 2.588 54 G HA2 0.244 4.204 3.960 0.000 0.000 0.281 54 G HA3 0.244 4.204 3.960 0.000 0.000 0.281 54 G C -0.478 174.390 174.900 -0.053 0.000 1.236 54 G CA -0.327 44.776 45.100 0.005 0.000 0.969 54 G HN 0.383 nan 8.290 nan 0.000 0.504 55 T N 1.131 115.593 114.554 -0.154 0.000 2.933 55 T HA 0.155 4.505 4.350 0.000 0.000 0.306 55 T C 0.904 175.587 174.700 -0.028 0.000 1.045 55 T CA 0.443 62.391 62.100 -0.252 0.000 1.143 55 T CB 0.140 68.662 68.868 -0.576 0.000 1.003 55 T HN 0.491 nan 8.240 nan 0.000 0.540 56 T N 4.845 119.418 114.554 0.033 0.000 2.905 56 T HA 0.012 4.362 4.350 0.000 0.000 0.299 56 T C 0.687 175.566 174.700 0.298 0.000 1.024 56 T CA 0.142 62.346 62.100 0.174 0.000 1.151 56 T CB 0.251 69.261 68.868 0.237 0.000 0.987 56 T HN 0.415 nan 8.240 nan 0.000 0.535 57 K N 2.697 123.261 120.400 0.272 0.000 2.401 57 K HA 0.019 4.339 4.320 0.000 0.000 0.278 57 K C 0.417 177.148 176.600 0.219 0.000 1.018 57 K CA -0.254 56.201 56.287 0.280 0.000 0.981 57 K CB 0.247 32.824 32.500 0.130 0.000 0.933 57 K HN 0.496 nan 8.250 nan 0.000 0.477 58 R N 2.173 122.806 120.500 0.221 0.000 3.774 58 R HA -0.217 4.123 4.340 0.000 0.000 0.320 58 R C 0.720 177.077 176.300 0.095 0.000 1.175 58 R CA 0.856 57.017 56.100 0.102 0.000 0.849 58 R CB -2.752 27.562 30.300 0.022 0.000 1.365 58 R HN 0.800 nan 8.270 nan 0.000 0.502 59 F N 2.143 122.132 119.950 0.065 0.000 2.091 59 F HA -0.083 4.444 4.527 0.000 0.000 0.299 59 F C -0.636 174.991 175.800 -0.287 0.000 1.103 59 F CA 1.951 59.916 58.000 -0.057 0.000 1.228 59 F CB -0.802 38.203 39.000 0.010 0.000 0.984 59 F HN 0.069 nan 8.300 nan 0.000 0.477 60 P HA -0.180 nan 4.420 nan 0.000 0.215 60 P C 1.280 178.023 177.300 -0.928 0.000 1.157 60 P CA 2.269 64.706 63.100 -1.105 0.000 0.868 60 P CB -0.038 31.302 31.700 -0.600 0.000 0.788 61 E N -1.215 118.692 120.200 -0.489 0.000 2.110 61 E HA -0.121 4.229 4.350 0.000 0.000 0.193 61 E C 1.962 178.364 176.600 -0.330 0.000 0.988 61 E CA 1.572 57.761 56.400 -0.352 0.000 0.804 61 E CB -1.221 28.361 29.700 -0.197 0.000 0.745 61 E HN 0.232 nan 8.360 nan 0.000 0.458 62 T N 0.061 114.415 114.554 -0.334 0.000 2.777 62 T HA -0.107 4.243 4.350 0.000 0.000 0.266 62 T C 2.005 176.494 174.700 -0.351 0.000 1.040 62 T CA 1.137 63.072 62.100 -0.276 0.000 1.141 62 T CB -0.246 68.501 68.868 -0.203 0.000 0.868 62 T HN -0.021 nan 8.240 nan 0.000 0.444 63 V N 1.353 120.924 119.914 -0.571 0.000 2.358 63 V HA -0.068 4.052 4.120 0.000 0.000 0.246 63 V C 2.366 178.294 176.094 -0.278 0.000 1.047 63 V CA 1.131 63.142 62.300 -0.482 0.000 1.035 63 V CB -0.605 30.793 31.823 -0.707 0.000 0.658 63 V HN 0.300 nan 8.190 nan 0.000 0.452 64 L N 0.887 121.894 121.223 -0.360 0.000 2.017 64 L HA -0.069 4.271 4.340 0.000 0.000 0.208 64 L C 2.471 179.276 176.870 -0.109 0.000 1.073 64 L CA 2.421 57.136 54.840 -0.207 0.000 0.745 64 L CB -0.970 40.914 42.059 -0.291 0.000 0.894 64 L HN 0.220 nan 8.230 nan 0.000 0.432 65 A N -0.508 122.234 122.820 -0.129 0.000 1.902 65 A HA -0.222 4.098 4.320 0.000 0.000 0.217 65 A C 2.426 180.026 177.584 0.027 0.000 1.181 65 A CA 1.827 53.833 52.037 -0.050 0.000 0.623 65 A CB -0.562 18.399 19.000 -0.065 0.000 0.818 65 A HN 0.498 nan 8.150 nan 0.000 0.443 66 R N -1.233 119.270 120.500 0.006 0.000 2.081 66 R HA -0.160 4.180 4.340 0.000 0.000 0.235 66 R C 2.410 178.886 176.300 0.294 0.000 1.131 66 R CA 1.437 57.621 56.100 0.140 0.000 0.960 66 R CB -0.951 29.269 30.300 -0.133 0.000 0.856 66 R HN 0.682 nan 8.270 nan 0.000 0.436 67 c N 0.399 119.088 118.600 0.148 0.000 2.413 67 c HA -0.098 4.472 4.570 0.000 0.000 0.277 67 c C 2.649 176.846 174.090 0.179 0.000 1.228 67 c CA 0.812 57.239 56.329 0.162 0.000 1.731 67 c CB -0.804 41.756 42.510 0.084 0.000 2.042 67 c HN 0.304 nan 8.230 nan 0.000 0.468 68 V N 1.387 121.370 119.914 0.114 0.000 2.287 68 V HA -0.211 3.909 4.120 0.000 0.000 0.248 68 V C 2.830 178.997 176.094 0.122 0.000 1.053 68 V CA 2.230 64.586 62.300 0.093 0.000 1.027 68 V CB -0.773 31.079 31.823 0.048 0.000 0.646 68 V HN 0.504 nan 8.190 nan 0.000 0.447 69 K N -0.887 119.607 120.400 0.157 0.000 2.032 69 K HA -0.215 4.105 4.320 0.000 0.000 0.209 69 K C 2.154 178.851 176.600 0.161 0.000 1.048 69 K CA 2.000 58.382 56.287 0.157 0.000 0.927 69 K CB -0.585 32.048 32.500 0.222 0.000 0.712 69 K HN 0.596 nan 8.250 nan 0.000 0.441 70 Y N 1.739 122.114 120.300 0.126 0.000 2.145 70 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 70 Y C 2.359 178.345 175.900 0.143 0.000 1.145 70 Y CA 2.773 60.913 58.100 0.066 0.000 1.148 70 Y CB -0.507 37.988 38.460 0.058 0.000 0.981 70 Y HN 0.267 nan 8.280 nan 0.000 0.507 71 T N -1.460 113.272 114.554 0.297 0.000 2.929 71 T HA -0.218 4.132 4.350 0.000 0.000 0.271 71 T C 1.474 176.228 174.700 0.089 0.000 1.085 71 T CA 1.367 63.583 62.100 0.194 0.000 1.125 71 T CB -0.535 68.419 68.868 0.143 0.000 0.874 71 T HN 0.758 nan 8.240 nan 0.000 0.494 72 E N 1.106 121.336 120.200 0.050 0.000 2.170 72 E HA 0.028 4.378 4.350 0.000 0.000 0.191 72 E C 2.120 178.681 176.600 -0.066 0.000 0.981 72 E CA 0.434 56.835 56.400 0.002 0.000 0.830 72 E CB -0.446 29.256 29.700 0.004 0.000 0.775 72 E HN 0.547 nan 8.360 nan 0.000 0.470 73 I N 0.437 120.927 120.570 -0.133 0.000 2.617 73 I HA -0.079 4.091 4.170 0.000 0.000 0.256 73 I C 0.336 176.140 176.117 -0.521 0.000 1.167 73 I CA 0.593 61.697 61.300 -0.326 0.000 1.469 73 I CB -0.118 37.623 38.000 -0.432 0.000 1.098 73 I HN 0.117 nan 8.210 nan 0.000 0.436 74 H N 0.351 119.280 119.070 -0.234 0.000 2.725 74 H HA 0.224 4.780 4.556 0.000 0.000 0.283 74 H C -1.902 173.406 175.328 -0.034 0.000 1.110 74 H CA -1.848 54.105 56.048 -0.157 0.000 1.289 74 H CB 0.597 30.208 29.762 -0.252 0.000 1.400 74 H HN -0.123 nan 8.280 nan 0.000 0.493 75 P HA -0.203 nan 4.420 nan 0.000 0.217 75 P C 1.104 178.472 177.300 0.113 0.000 1.148 75 P CA 1.253 64.391 63.100 0.064 0.000 0.828 75 P CB 0.441 32.159 31.700 0.029 0.000 0.783 76 E N -1.344 118.935 120.200 0.133 0.000 2.267 76 E HA -0.141 4.209 4.350 0.000 0.000 0.197 76 E C 1.091 177.827 176.600 0.228 0.000 0.998 76 E CA 0.879 57.366 56.400 0.145 0.000 0.830 76 E CB -0.275 29.507 29.700 0.135 0.000 0.751 76 E HN 0.226 nan 8.360 nan 0.000 0.491 77 M N -0.305 119.448 119.600 0.254 0.000 2.419 77 M HA 0.095 4.575 4.480 0.000 0.000 0.252 77 M C 1.492 177.897 176.300 0.175 0.000 1.143 77 M CA 0.209 55.680 55.300 0.285 0.000 0.985 77 M CB 0.009 32.770 32.600 0.268 0.000 1.489 77 M HN 0.005 nan 8.290 nan 0.000 0.484 78 R N 1.086 121.704 120.500 0.196 0.000 2.159 78 R HA -0.181 4.159 4.340 0.000 0.000 0.237 78 R C 2.007 178.362 176.300 0.093 0.000 1.131 78 R CA 1.622 57.793 56.100 0.118 0.000 0.982 78 R CB -0.269 30.095 30.300 0.107 0.000 0.868 78 R HN 0.504 nan 8.270 nan 0.000 0.453 79 H N -0.762 118.340 119.070 0.055 0.000 2.518 79 H HA 0.002 4.558 4.556 0.000 0.000 0.289 79 H C 0.394 175.751 175.328 0.048 0.000 1.051 79 H CA 0.460 56.535 56.048 0.045 0.000 1.280 79 H CB -0.865 28.921 29.762 0.039 0.000 1.380 79 H HN -0.046 nan 8.280 nan 0.000 0.566 80 V N 2.748 122.329 119.914 -0.556 0.000 2.529 80 V HA -0.069 4.051 4.120 0.000 0.000 0.292 80 V C 0.180 176.205 176.094 -0.116 0.000 1.028 80 V CA 0.259 62.334 62.300 -0.374 0.000 1.074 80 V CB 0.756 32.397 31.823 -0.303 0.000 0.958 80 V HN 0.327 nan 8.190 nan 0.000 0.481 81 D N 3.601 123.963 120.400 -0.063 0.000 2.428 81 D HA 0.226 4.866 4.640 0.000 0.000 0.221 81 D C 0.846 177.154 176.300 0.013 0.000 1.123 81 D CA -0.275 53.721 54.000 -0.007 0.000 0.869 81 D CB 0.916 41.721 40.800 0.010 0.000 1.032 81 D HN 0.538 nan 8.370 nan 0.000 0.506 82 c N 2.791 121.406 118.600 0.026 0.000 2.411 82 c HA -0.118 4.452 4.570 0.000 0.000 0.279 82 c C 2.314 176.459 174.090 0.091 0.000 1.288 82 c CA 0.550 56.911 56.329 0.053 0.000 1.764 82 c CB -0.735 41.804 42.510 0.048 0.000 1.974 82 c HN 0.729 nan 8.230 nan 0.000 0.498 83 Q N 1.101 120.950 119.800 0.083 0.000 2.167 83 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 83 Q C 2.163 178.241 176.000 0.130 0.000 0.970 83 Q CA 1.813 57.692 55.803 0.126 0.000 0.855 83 Q CB -0.338 28.453 28.738 0.088 0.000 0.911 83 Q HN 0.579 nan 8.270 nan 0.000 0.438 84 S N -1.073 114.672 115.700 0.076 0.000 2.402 84 S HA -0.067 4.403 4.470 0.000 0.000 0.229 84 S C 1.781 176.412 174.600 0.052 0.000 1.021 84 S CA 0.976 59.204 58.200 0.046 0.000 0.974 84 S CB -0.170 63.045 63.200 0.026 0.000 0.800 84 S HN 0.261 nan 8.310 nan 0.000 0.484 85 V N 1.390 121.353 119.914 0.083 0.000 2.270 85 V HA -0.183 3.937 4.120 0.000 0.000 0.245 85 V C 1.935 178.137 176.094 0.181 0.000 1.043 85 V CA 1.632 63.995 62.300 0.104 0.000 1.014 85 V CB -0.721 31.165 31.823 0.105 0.000 0.645 85 V HN 0.739 nan 8.190 nan 0.000 0.447 86 W N 1.322 122.641 121.300 0.032 0.000 2.318 86 W HA -0.253 4.407 4.660 0.000 0.000 0.313 86 W C 2.112 178.650 176.519 0.032 0.000 1.221 86 W CA 2.074 59.425 57.345 0.010 0.000 1.266 86 W CB -0.236 29.186 29.460 -0.063 0.000 1.150 86 W HN 0.349 nan 8.180 nan 0.000 0.496 87 D N 0.553 120.814 120.400 -0.232 0.000 2.144 87 D HA -0.149 4.491 4.640 0.000 0.000 0.199 87 D C 2.326 178.457 176.300 -0.283 0.000 0.984 87 D CA 1.930 55.719 54.000 -0.352 0.000 0.834 87 D CB -0.730 39.989 40.800 -0.134 0.000 0.955 87 D HN 0.234 nan 8.370 nan 0.000 0.465 88 A N 0.141 122.883 122.820 -0.130 0.000 1.929 88 A HA -0.096 4.224 4.320 0.000 0.000 0.216 88 A C 2.127 179.685 177.584 -0.044 0.000 1.176 88 A CA 0.611 52.601 52.037 -0.079 0.000 0.628 88 A CB -0.907 18.079 19.000 -0.024 0.000 0.816 88 A HN 0.257 nan 8.150 nan 0.000 0.444 89 F N 0.265 120.093 119.950 -0.203 0.000 2.084 89 F HA -0.161 4.366 4.527 0.000 0.000 0.296 89 F C 2.426 178.058 175.800 -0.281 0.000 1.111 89 F CA 1.755 59.673 58.000 -0.137 0.000 1.224 89 F CB 0.010 38.948 39.000 -0.103 0.000 0.991 89 F HN 0.190 nan 8.300 nan 0.000 0.471 90 K N 0.306 120.376 120.400 -0.550 0.000 2.063 90 K HA -0.156 4.164 4.320 0.000 0.000 0.208 90 K C 2.108 178.280 176.600 -0.715 0.000 1.048 90 K CA 1.467 57.190 56.287 -0.940 0.000 0.928 90 K CB -0.715 30.985 32.500 -1.333 0.000 0.713 90 K HN 0.363 nan 8.250 nan 0.000 0.442 91 G N 0.037 108.570 108.800 -0.445 0.000 2.501 91 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 91 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 91 G C 1.427 176.175 174.900 -0.254 0.000 1.114 91 G CA 0.823 45.736 45.100 -0.312 0.000 0.757 91 G HN 0.438 nan 8.290 nan 0.000 0.559 92 A N 0.437 123.129 122.820 -0.214 0.000 2.014 92 A HA 0.262 4.583 4.320 0.000 0.000 0.218 92 A C 1.889 179.403 177.584 -0.117 0.000 1.163 92 A CA 1.509 53.395 52.037 -0.252 0.000 0.652 92 A CB -0.272 18.403 19.000 -0.541 0.000 0.808 92 A HN 0.840 nan 8.150 nan 0.000 0.449 93 F N -1.085 118.810 119.950 -0.092 0.000 2.831 93 F HA 0.418 4.945 4.527 0.000 0.000 0.334 93 F C 0.316 176.122 175.800 0.009 0.000 1.071 93 F CA -1.262 56.735 58.000 -0.005 0.000 1.172 93 F CB -0.322 38.764 39.000 0.142 0.000 1.054 93 F HN 0.055 nan 8.300 nan 0.000 0.572 94 I N 0.187 120.371 120.570 -0.642 0.000 2.692 94 I HA 0.350 4.520 4.170 0.000 0.000 0.284 94 I C 0.839 176.881 176.117 -0.125 0.000 1.159 94 I CA -0.053 61.023 61.300 -0.374 0.000 1.423 94 I CB 0.606 38.346 38.000 -0.434 0.000 1.380 94 I HN 0.276 nan 8.210 nan 0.000 0.580 95 S N 2.044 117.727 115.700 -0.028 0.000 3.521 95 S HA -0.189 4.281 4.470 0.000 0.000 0.328 95 S C -0.174 174.486 174.600 0.100 0.000 1.165 95 S CA 0.987 59.201 58.200 0.024 0.000 0.941 95 S CB -1.539 61.652 63.200 -0.014 0.000 0.951 95 S HN 0.838 nan 8.310 nan 0.000 0.539 96 K N 0.595 121.081 120.400 0.143 0.000 2.375 96 K HA 0.349 4.669 4.320 0.000 0.000 0.249 96 K C -0.212 176.558 176.600 0.283 0.000 0.942 96 K CA -0.845 55.559 56.287 0.195 0.000 0.806 96 K CB 1.340 33.910 32.500 0.117 0.000 1.227 96 K HN 0.345 nan 8.250 nan 0.000 0.430 97 H N 5.023 124.220 119.070 0.212 0.000 2.975 97 H HA 0.028 4.584 4.556 0.000 0.000 0.303 97 H C -1.611 173.788 175.328 0.118 0.000 1.023 97 H CA -1.213 54.951 56.048 0.193 0.000 1.473 97 H CB 0.999 30.752 29.762 -0.015 0.000 1.498 97 H HN 0.311 nan 8.280 nan 0.000 0.549 98 P HA -0.077 nan 4.420 nan 0.000 0.240 98 P C 0.336 177.353 177.300 -0.472 0.000 1.186 98 P CA 0.594 63.477 63.100 -0.362 0.000 0.755 98 P CB -0.308 31.116 31.700 -0.461 0.000 0.870 99 c N -1.283 117.057 118.600 -0.435 0.000 3.385 99 c HA 0.263 4.833 4.570 0.000 0.000 0.288 99 c C 1.111 175.219 174.090 0.029 0.000 1.429 99 c CA -0.178 56.046 56.329 -0.175 0.000 1.778 99 c CB -0.318 42.170 42.510 -0.036 0.000 2.503 99 c HN 0.196 nan 8.230 nan 0.000 0.646 100 D N 0.864 121.301 120.400 0.061 0.000 2.501 100 D HA 0.206 4.846 4.640 0.000 0.000 0.224 100 D C 0.364 176.703 176.300 0.066 0.000 1.202 100 D CA 0.079 54.131 54.000 0.087 0.000 0.829 100 D CB 0.443 41.313 40.800 0.118 0.000 1.023 100 D HN 0.276 nan 8.370 nan 0.000 0.499 101 I N 2.166 122.772 120.570 0.059 0.000 2.692 101 I HA 0.041 4.211 4.170 0.000 0.000 0.284 101 I C 1.360 177.539 176.117 0.104 0.000 1.159 101 I CA 0.457 61.809 61.300 0.087 0.000 1.423 101 I CB 0.423 38.504 38.000 0.135 0.000 1.380 101 I HN -0.070 nan 8.210 nan 0.000 0.580 102 T N 1.240 115.855 114.554 0.102 0.000 2.907 102 T HA 0.397 4.747 4.350 0.000 0.000 0.290 102 T C 0.753 175.550 174.700 0.161 0.000 1.066 102 T CA -0.767 61.398 62.100 0.108 0.000 1.012 102 T CB 2.082 70.990 68.868 0.066 0.000 1.184 102 T HN 0.569 nan 8.240 nan 0.000 0.522 103 E N 0.068 120.353 120.200 0.141 0.000 2.153 103 E HA -0.146 4.204 4.350 0.000 0.000 0.194 103 E C 1.770 178.452 176.600 0.137 0.000 0.988 103 E CA 0.898 57.394 56.400 0.160 0.000 0.811 103 E CB 0.053 29.803 29.700 0.085 0.000 0.746 103 E HN 0.583 nan 8.360 nan 0.000 0.466 104 E N 1.073 121.321 120.200 0.079 0.000 2.153 104 E HA -0.176 4.174 4.350 0.000 0.000 0.194 104 E C 1.583 178.199 176.600 0.026 0.000 0.988 104 E CA 0.783 57.211 56.400 0.046 0.000 0.811 104 E CB -0.179 29.537 29.700 0.026 0.000 0.746 104 E HN 0.267 nan 8.360 nan 0.000 0.466 105 D N -0.489 119.913 120.400 0.003 0.000 2.221 105 D HA -0.159 4.481 4.640 0.000 0.000 0.204 105 D C 1.155 177.337 176.300 -0.196 0.000 0.982 105 D CA 0.917 54.850 54.000 -0.112 0.000 0.857 105 D CB -0.116 40.582 40.800 -0.171 0.000 0.934 105 D HN 0.362 nan 8.370 nan 0.000 0.475 106 Y N 0.276 120.604 120.300 0.048 0.000 2.458 106 Y HA 0.063 4.613 4.550 0.000 0.000 0.256 106 Y C 2.263 178.150 175.900 -0.021 0.000 1.159 106 Y CA -0.290 57.825 58.100 0.024 0.000 1.261 106 Y CB 0.405 38.886 38.460 0.034 0.000 1.119 106 Y HN -0.169 nan 8.280 nan 0.000 0.524 107 Q N 1.500 121.356 119.800 0.093 0.000 2.061 107 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 107 Q C -0.947 175.069 176.000 0.027 0.000 0.984 107 Q CA 1.931 57.761 55.803 0.046 0.000 0.846 107 Q CB -1.146 27.608 28.738 0.026 0.000 0.902 107 Q HN 0.303 nan 8.270 nan 0.000 0.421 108 P HA -0.154 nan 4.420 nan 0.000 0.215 108 P C 1.585 178.888 177.300 0.005 0.000 1.157 108 P CA 1.010 64.111 63.100 0.001 0.000 0.868 108 P CB -0.274 31.414 31.700 -0.019 0.000 0.788 109 L N -1.614 119.618 121.223 0.015 0.000 2.046 109 L HA -0.146 4.194 4.340 0.000 0.000 0.208 109 L C 2.105 178.966 176.870 -0.015 0.000 1.077 109 L CA 2.072 56.910 54.840 -0.004 0.000 0.747 109 L CB -1.176 40.876 42.059 -0.012 0.000 0.896 109 L HN -0.121 nan 8.230 nan 0.000 0.432 110 M N -0.423 119.176 119.600 -0.003 0.000 2.108 110 M HA -0.235 4.245 4.480 0.000 0.000 0.261 110 M C 2.293 178.586 176.300 -0.010 0.000 1.066 110 M CA 1.694 56.977 55.300 -0.027 0.000 1.107 110 M CB -1.229 31.356 32.600 -0.024 0.000 1.356 110 M HN 0.358 nan 8.290 nan 0.000 0.406 111 K N 0.692 121.094 120.400 0.004 0.000 2.002 111 K HA -0.109 4.211 4.320 0.000 0.000 0.209 111 K C 2.023 178.639 176.600 0.026 0.000 1.048 111 K CA 1.126 57.422 56.287 0.015 0.000 0.930 111 K CB -0.095 32.414 32.500 0.015 0.000 0.714 111 K HN 0.264 nan 8.250 nan 0.000 0.438 112 L N -0.088 121.146 121.223 0.018 0.000 2.083 112 L HA -0.096 4.244 4.340 0.000 0.000 0.209 112 L C 2.285 179.162 176.870 0.012 0.000 1.083 112 L CA 1.341 56.193 54.840 0.020 0.000 0.752 112 L CB -0.502 41.561 42.059 0.006 0.000 0.899 112 L HN 0.416 nan 8.230 nan 0.000 0.433 113 G N -0.938 107.859 108.800 -0.005 0.000 3.088 113 G HA2 -0.015 3.945 3.960 0.000 0.000 0.212 113 G HA3 -0.015 3.945 3.960 0.000 0.000 0.212 113 G C 0.567 175.467 174.900 -0.001 0.000 1.173 113 G CA -0.175 44.912 45.100 -0.022 0.000 0.779 113 G HN 0.177 nan 8.290 nan 0.000 0.540 114 T N 0.650 115.222 114.554 0.030 0.000 2.933 114 T HA 0.229 4.579 4.350 0.000 0.000 0.306 114 T C -0.091 174.647 174.700 0.063 0.000 1.045 114 T CA 0.701 62.825 62.100 0.039 0.000 1.143 114 T CB 0.967 69.864 68.868 0.049 0.000 1.003 114 T HN 0.431 nan 8.240 nan 0.000 0.540 115 Q N 1.423 121.247 119.800 0.041 0.000 2.320 115 Q HA 0.325 4.665 4.340 0.000 0.000 0.272 115 Q C -1.493 174.518 176.000 0.018 0.000 1.023 115 Q CA -0.628 55.203 55.803 0.047 0.000 0.855 115 Q CB 1.653 30.414 28.738 0.037 0.000 1.367 115 Q HN 0.602 nan 8.270 nan 0.000 0.406 116 T N 2.561 117.117 114.554 0.003 0.000 2.744 116 T HA 0.452 4.802 4.350 0.000 0.000 0.291 116 T C -0.588 174.062 174.700 -0.084 0.000 0.957 116 T CA -0.331 61.753 62.100 -0.027 0.000 1.002 116 T CB 0.909 69.765 68.868 -0.021 0.000 0.919 116 T HN 0.330 nan 8.240 nan 0.000 0.468 117 V N 6.130 125.972 119.914 -0.121 0.000 2.459 117 V HA 0.343 4.463 4.120 0.000 0.000 0.295 117 V C -2.176 173.807 176.094 -0.185 0.000 1.029 117 V CA -2.351 59.781 62.300 -0.281 0.000 0.874 117 V CB 1.412 33.063 31.823 -0.287 0.000 0.985 117 V HN 0.690 nan 8.190 nan 0.000 0.438 118 P HA 0.006 nan 4.420 nan 0.000 0.257 118 P C 0.983 178.271 177.300 -0.020 0.000 1.189 118 P CA 0.001 63.086 63.100 -0.025 0.000 0.780 118 P CB 0.058 31.802 31.700 0.074 0.000 0.772 119 c N 1.631 120.211 118.600 -0.033 0.000 2.422 119 c HA -0.070 4.500 4.570 0.000 0.000 0.286 119 c C 1.515 175.593 174.090 -0.019 0.000 1.412 119 c CA 0.513 56.810 56.329 -0.054 0.000 1.786 119 c CB -1.517 40.957 42.510 -0.061 0.000 1.835 119 c HN 0.549 nan 8.230 nan 0.000 0.533 120 N N -0.095 118.622 118.700 0.030 0.000 2.314 120 N HA 0.085 4.825 4.740 0.000 0.000 0.200 120 N C 0.464 176.050 175.510 0.126 0.000 1.135 120 N CA 0.251 53.337 53.050 0.060 0.000 0.835 120 N CB -0.324 38.200 38.487 0.062 0.000 0.989 120 N HN 0.401 nan 8.380 nan 0.000 0.478 121 K N 0.382 120.873 120.400 0.151 0.000 2.537 121 K HA 0.365 4.685 4.320 0.000 0.000 0.206 121 K C -0.512 176.270 176.600 0.304 0.000 1.041 121 K CA -0.302 56.140 56.287 0.258 0.000 1.090 121 K CB 0.438 33.150 32.500 0.354 0.000 0.833 121 K HN 0.104 nan 8.250 nan 0.000 0.493 122 I N 1.598 122.271 120.570 0.172 0.000 2.395 122 I HA 0.181 4.351 4.170 0.000 0.000 0.289 122 I C -0.215 176.014 176.117 0.186 0.000 1.023 122 I CA -0.617 60.760 61.300 0.128 0.000 1.350 122 I CB 0.906 38.801 38.000 -0.175 0.000 1.409 122 I HN 0.052 nan 8.210 nan 0.000 0.507 123 L N 7.721 129.126 121.223 0.304 0.000 2.342 123 L HA 0.477 4.817 4.340 0.000 0.000 0.276 123 L C -0.798 176.268 176.870 0.325 0.000 0.997 123 L CA -0.520 54.459 54.840 0.231 0.000 0.838 123 L CB 1.246 43.473 42.059 0.281 0.000 1.224 123 L HN 0.452 nan 8.230 nan 0.000 0.416 124 L N 5.111 126.435 121.223 0.169 0.000 2.399 124 L HA 0.577 4.917 4.340 0.000 0.000 0.265 124 L C -0.633 176.290 176.870 0.088 0.000 1.089 124 L CA -0.581 54.346 54.840 0.146 0.000 0.802 124 L CB 1.426 43.536 42.059 0.084 0.000 1.180 124 L HN 0.606 nan 8.230 nan 0.000 0.454 125 W N 0.637 121.895 121.300 -0.070 0.000 3.296 125 W HA 0.589 5.249 4.660 0.000 0.000 0.314 125 W C -1.671 174.754 176.519 -0.157 0.000 1.238 125 W CA -0.919 56.336 57.345 -0.151 0.000 1.193 125 W CB 1.440 30.856 29.460 -0.074 0.000 1.383 125 W HN 0.427 nan 8.180 nan 0.000 0.545 126 S N 2.320 118.039 115.700 0.032 0.000 2.707 126 S HA 0.502 4.972 4.470 0.000 0.000 0.303 126 S C 0.124 174.821 174.600 0.160 0.000 1.132 126 S CA -0.373 57.805 58.200 -0.037 0.000 1.046 126 S CB 0.652 63.795 63.200 -0.095 0.000 1.004 126 S HN 0.629 nan 8.310 nan 0.000 0.483 127 R N 1.962 122.613 120.500 0.252 0.000 3.770 127 R HA -0.152 4.188 4.340 0.000 0.000 0.305 127 R C -0.078 176.310 176.300 0.147 0.000 1.184 127 R CA 1.304 57.518 56.100 0.190 0.000 0.823 127 R CB -2.149 28.185 30.300 0.058 0.000 1.285 127 R HN 0.704 nan 8.270 nan 0.000 0.499 128 I N -1.156 119.524 120.570 0.183 0.000 2.772 128 I HA 0.112 4.282 4.170 0.000 0.000 0.326 128 I C 1.146 177.023 176.117 -0.401 0.000 1.461 128 I CA -0.455 60.810 61.300 -0.060 0.000 0.815 128 I CB 0.092 38.090 38.000 -0.003 0.000 1.942 128 I HN 0.155 nan 8.210 nan 0.000 0.579 129 K N 0.805 120.717 120.400 -0.813 0.000 2.020 129 K HA -0.226 4.094 4.320 0.000 0.000 0.212 129 K C 1.196 177.199 176.600 -0.995 0.000 1.050 129 K CA 2.567 57.892 56.287 -1.605 0.000 0.929 129 K CB 0.102 31.759 32.500 -1.405 0.000 0.714 129 K HN 0.469 nan 8.250 nan 0.000 0.443 130 D N 0.678 120.774 120.400 -0.507 0.000 2.127 130 D HA -0.226 4.414 4.640 0.000 0.000 0.190 130 D C 1.850 178.043 176.300 -0.177 0.000 1.000 130 D CA 1.342 55.184 54.000 -0.264 0.000 0.839 130 D CB -0.369 40.349 40.800 -0.136 0.000 0.955 130 D HN 0.184 nan 8.370 nan 0.000 0.446 131 L N 0.588 121.724 121.223 -0.145 0.000 2.046 131 L HA -0.054 4.286 4.340 0.000 0.000 0.208 131 L C 2.130 179.020 176.870 0.034 0.000 1.077 131 L CA 1.944 56.776 54.840 -0.013 0.000 0.747 131 L CB -0.866 41.205 42.059 0.020 0.000 0.896 131 L HN 0.013 nan 8.230 nan 0.000 0.432 132 A N -1.182 121.556 122.820 -0.136 0.000 1.917 132 A HA -0.284 4.036 4.320 0.000 0.000 0.219 132 A C 2.165 179.856 177.584 0.179 0.000 1.182 132 A CA 2.069 54.084 52.037 -0.036 0.000 0.633 132 A CB -0.988 17.767 19.000 -0.408 0.000 0.819 132 A HN 0.662 nan 8.150 nan 0.000 0.448 133 H N -0.468 118.548 119.070 -0.090 0.000 2.395 133 H HA -0.043 4.513 4.556 0.000 0.000 0.299 133 H C 2.190 177.545 175.328 0.045 0.000 1.070 133 H CA 1.570 57.614 56.048 -0.007 0.000 1.356 133 H CB -0.492 29.236 29.762 -0.057 0.000 1.401 133 H HN 0.675 nan 8.280 nan 0.000 0.524 134 Q N -0.705 119.198 119.800 0.172 0.000 2.167 134 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 134 Q C 1.935 178.003 176.000 0.115 0.000 0.970 134 Q CA 0.997 56.867 55.803 0.111 0.000 0.855 134 Q CB -0.145 28.645 28.738 0.087 0.000 0.911 134 Q HN 0.358 nan 8.270 nan 0.000 0.438 135 F N 1.539 121.531 119.950 0.069 0.000 2.084 135 F HA -0.206 4.321 4.527 0.000 0.000 0.296 135 F C 2.444 178.270 175.800 0.044 0.000 1.111 135 F CA 1.924 59.968 58.000 0.073 0.000 1.224 135 F CB -0.603 38.524 39.000 0.212 0.000 0.991 135 F HN 0.042 nan 8.300 nan 0.000 0.471 136 T N -1.942 112.657 114.554 0.075 0.000 3.007 136 T HA -0.151 4.199 4.350 0.000 0.000 0.270 136 T C 1.695 176.289 174.700 -0.177 0.000 1.107 136 T CA 0.957 62.998 62.100 -0.098 0.000 1.118 136 T CB -0.377 68.536 68.868 0.075 0.000 0.889 136 T HN 0.318 nan 8.240 nan 0.000 0.506 137 Q N 0.410 120.144 119.800 -0.111 0.000 2.230 137 Q HA 0.107 4.447 4.340 0.000 0.000 0.202 137 Q C 2.446 178.349 176.000 -0.163 0.000 0.963 137 Q CA 0.783 56.521 55.803 -0.109 0.000 0.866 137 Q CB -0.156 28.554 28.738 -0.047 0.000 0.931 137 Q HN 0.544 nan 8.270 nan 0.000 0.452 138 V N -0.168 119.607 119.914 -0.232 0.000 2.795 138 V HA -0.049 4.072 4.120 0.000 0.000 0.243 138 V C 1.071 176.962 176.094 -0.339 0.000 1.069 138 V CA 0.598 62.743 62.300 -0.257 0.000 1.089 138 V CB 0.132 31.800 31.823 -0.258 0.000 0.756 138 V HN 0.161 nan 8.190 nan 0.000 0.471 139 Q N 0.634 120.117 119.800 -0.529 0.000 3.008 139 Q HA 0.235 4.575 4.340 0.000 0.000 0.307 139 Q C 1.195 176.977 176.000 -0.365 0.000 1.273 139 Q CA 0.127 55.622 55.803 -0.514 0.000 1.091 139 Q CB -0.192 27.992 28.738 -0.923 0.000 1.393 139 Q HN 0.346 nan 8.270 nan 0.000 0.521 140 R N 0.448 120.784 120.500 -0.272 0.000 2.371 140 R HA -0.133 4.207 4.340 0.000 0.000 0.226 140 R C 0.443 176.567 176.300 -0.293 0.000 1.132 140 R CA 1.376 57.323 56.100 -0.256 0.000 1.027 140 R CB 0.169 30.358 30.300 -0.185 0.000 0.848 140 R HN 0.615 nan 8.270 nan 0.000 0.479 141 D N -0.974 119.301 120.400 -0.209 0.000 2.360 141 D HA -0.021 4.619 4.640 0.000 0.000 0.210 141 D C 0.674 176.920 176.300 -0.091 0.000 1.047 141 D CA 0.179 54.115 54.000 -0.105 0.000 0.854 141 D CB 0.261 41.072 40.800 0.019 0.000 0.936 141 D HN 0.089 nan 8.370 nan 0.000 0.514 142 M N 0.113 119.605 119.600 -0.181 0.000 2.528 142 M HA 0.450 4.930 4.480 0.000 0.000 0.318 142 M C -1.133 175.080 176.300 -0.146 0.000 1.195 142 M CA -0.579 54.755 55.300 0.057 0.000 1.000 142 M CB 1.671 34.417 32.600 0.243 0.000 1.615 142 M HN -0.264 nan 8.290 nan 0.000 0.469 143 F N -0.455 119.670 119.950 0.292 0.000 2.565 143 F HA 0.521 5.048 4.527 0.000 0.000 0.313 143 F C 0.387 176.492 175.800 0.509 0.000 1.091 143 F CA -0.833 57.383 58.000 0.360 0.000 0.915 143 F CB 2.009 41.239 39.000 0.383 0.000 1.208 143 F HN 0.501 nan 8.300 nan 0.000 0.453 144 T N -0.369 114.558 114.554 0.622 0.000 2.949 144 T HA 0.389 4.739 4.350 0.000 0.000 0.287 144 T C 0.915 175.748 174.700 0.222 0.000 1.034 144 T CA -0.866 61.597 62.100 0.606 0.000 1.018 144 T CB 1.464 70.725 68.868 0.656 0.000 1.135 144 T HN 0.700 nan 8.240 nan 0.000 0.532 145 L N 0.253 121.381 121.223 -0.159 0.000 2.081 145 L HA -0.126 4.214 4.340 0.000 0.000 0.212 145 L C 1.970 178.795 176.870 -0.076 0.000 1.080 145 L CA 1.952 56.383 54.840 -0.681 0.000 0.754 145 L CB -0.516 41.355 42.059 -0.314 0.000 0.893 145 L HN 0.778 nan 8.230 nan 0.000 0.433 146 E N -0.375 119.970 120.200 0.242 0.000 2.511 146 E HA -0.111 4.239 4.350 0.000 0.000 0.196 146 E C 1.061 177.781 176.600 0.199 0.000 1.066 146 E CA 0.342 56.917 56.400 0.292 0.000 0.871 146 E CB -0.102 29.806 29.700 0.346 0.000 0.863 146 E HN 0.450 nan 8.360 nan 0.000 0.520 147 D N 0.055 120.568 120.400 0.189 0.000 2.349 147 D HA -0.008 4.632 4.640 0.000 0.000 0.214 147 D C 0.474 176.971 176.300 0.328 0.000 1.063 147 D CA 0.407 54.566 54.000 0.266 0.000 0.847 147 D CB 0.303 41.295 40.800 0.321 0.000 0.933 147 D HN 0.224 nan 8.370 nan 0.000 0.513 148 T N -1.335 113.303 114.554 0.140 0.000 2.874 148 T HA 0.186 4.536 4.350 0.000 0.000 0.281 148 T C 1.380 175.869 174.700 -0.351 0.000 0.994 148 T CA -0.790 61.305 62.100 -0.007 0.000 1.015 148 T CB 1.918 70.738 68.868 -0.080 0.000 1.028 148 T HN -0.178 nan 8.240 nan 0.000 0.523 149 L N 1.429 122.215 121.223 -0.727 0.000 1.990 149 L HA -0.018 4.322 4.340 0.000 0.000 0.213 149 L C 2.304 178.940 176.870 -0.390 0.000 1.072 149 L CA 1.704 55.894 54.840 -1.084 0.000 0.755 149 L CB -1.279 40.406 42.059 -0.623 0.000 0.889 149 L HN 0.831 nan 8.230 nan 0.000 0.432 150 L N -0.587 120.512 121.223 -0.207 0.000 2.083 150 L HA -0.130 4.210 4.340 0.000 0.000 0.209 150 L C 2.512 179.402 176.870 0.033 0.000 1.083 150 L CA 1.258 56.055 54.840 -0.071 0.000 0.752 150 L CB -1.319 40.684 42.059 -0.095 0.000 0.899 150 L HN 0.510 nan 8.230 nan 0.000 0.433 151 G N -1.304 107.521 108.800 0.042 0.000 2.394 151 G HA2 -0.322 3.638 3.960 0.000 0.000 0.215 151 G HA3 -0.322 3.638 3.960 0.000 0.000 0.215 151 G C 1.470 176.574 174.900 0.340 0.000 1.165 151 G CA 0.468 45.722 45.100 0.257 0.000 0.784 151 G HN 0.295 nan 8.290 nan 0.000 0.535 152 Y N 1.335 121.670 120.300 0.058 0.000 2.145 152 Y HA -0.040 4.510 4.550 0.000 0.000 0.286 152 Y C 2.602 178.555 175.900 0.088 0.000 1.145 152 Y CA 1.196 59.345 58.100 0.081 0.000 1.148 152 Y CB -0.336 38.134 38.460 0.018 0.000 0.981 152 Y HN 0.098 nan 8.280 nan 0.000 0.507 153 L N -0.536 120.690 121.223 0.005 0.000 2.013 153 L HA -0.268 4.072 4.340 0.000 0.000 0.212 153 L C 2.559 179.391 176.870 -0.063 0.000 1.073 153 L CA 1.627 56.421 54.840 -0.076 0.000 0.753 153 L CB -0.906 41.156 42.059 0.006 0.000 0.890 153 L HN 0.349 nan 8.230 nan 0.000 0.432 154 A N -1.739 121.093 122.820 0.021 0.000 2.147 154 A HA -0.040 4.280 4.320 0.000 0.000 0.211 154 A C 0.648 178.551 177.584 0.531 0.000 1.160 154 A CA -0.192 51.919 52.037 0.123 0.000 0.781 154 A CB -0.255 18.538 19.000 -0.345 0.000 0.842 154 A HN 0.283 nan 8.150 nan 0.000 0.475 155 D N 1.333 122.062 120.400 0.549 0.000 2.658 155 D HA 0.030 4.670 4.640 0.000 0.000 0.230 155 D C -0.056 176.452 176.300 0.346 0.000 1.118 155 D CA 1.177 55.495 54.000 0.530 0.000 0.848 155 D CB 0.067 41.087 40.800 0.366 0.000 1.160 155 D HN 0.268 nan 8.370 nan 0.000 0.497 156 D N 1.091 121.678 120.400 0.312 0.000 3.077 156 D HA -0.207 4.433 4.640 0.000 0.000 0.217 156 D C -0.163 176.279 176.300 0.237 0.000 1.162 156 D CA 0.717 54.843 54.000 0.210 0.000 0.943 156 D CB -1.207 39.680 40.800 0.146 0.000 1.122 156 D HN 0.387 nan 8.370 nan 0.000 0.413 157 L N -0.231 121.214 121.223 0.369 0.000 2.334 157 L HA 0.656 4.996 4.340 0.000 0.000 0.270 157 L C 0.993 178.083 176.870 0.366 0.000 1.018 157 L CA -0.533 54.546 54.840 0.399 0.000 0.811 157 L CB 1.970 44.354 42.059 0.541 0.000 1.271 157 L HN 0.001 nan 8.230 nan 0.000 0.443 158 T N -2.057 112.610 114.554 0.189 0.000 2.900 158 T HA 0.744 5.094 4.350 0.000 0.000 0.295 158 T C -1.326 173.206 174.700 -0.280 0.000 1.044 158 T CA -0.640 61.368 62.100 -0.153 0.000 0.995 158 T CB 1.756 70.523 68.868 -0.168 0.000 1.072 158 T HN 0.739 nan 8.240 nan 0.000 0.473 159 W N 0.631 121.542 121.300 -0.648 0.000 3.153 159 W HA 0.704 5.364 4.660 0.000 0.000 0.316 159 W C -1.433 174.591 176.519 -0.825 0.000 1.255 159 W CA -0.953 55.790 57.345 -1.003 0.000 1.192 159 W CB 0.178 28.515 29.460 -1.873 0.000 1.400 159 W HN 1.285 nan 8.180 nan 0.000 0.568 160 c N 0.734 118.994 118.600 -0.566 0.000 3.197 160 c HA 0.972 5.542 4.570 0.000 0.000 0.343 160 c C 0.132 174.287 174.090 0.109 0.000 1.291 160 c CA -0.050 56.084 56.329 -0.325 0.000 1.191 160 c CB 1.227 43.516 42.510 -0.369 0.000 1.444 160 c HN 1.773 nan 8.230 nan 0.000 0.468 161 G N -0.028 108.946 108.800 0.290 0.000 3.262 161 G HA2 0.851 4.811 3.960 0.000 0.000 0.229 161 G HA3 0.851 4.811 3.960 0.000 0.000 0.229 161 G C -1.480 173.543 174.900 0.205 0.000 1.280 161 G CA -0.596 44.672 45.100 0.279 0.000 0.951 161 G HN 0.993 nan 8.290 nan 0.000 0.589 162 E N -0.968 119.340 120.200 0.180 0.000 2.343 162 E HA 0.357 4.707 4.350 0.000 0.000 0.270 162 E C -0.013 176.695 176.600 0.179 0.000 0.895 162 E CA -0.800 55.718 56.400 0.197 0.000 0.767 162 E CB 2.322 32.072 29.700 0.083 0.000 1.248 162 E HN 0.459 nan 8.360 nan 0.000 0.440 163 F N -0.067 119.976 119.950 0.155 0.000 2.615 163 F HA 0.332 4.859 4.527 0.000 0.000 0.297 163 F C 1.564 177.408 175.800 0.074 0.000 1.124 163 F CA 0.443 58.517 58.000 0.123 0.000 1.451 163 F CB 0.127 39.229 39.000 0.169 0.000 1.103 163 F HN 0.437 nan 8.300 nan 0.000 0.569 164 A N 0.349 122.621 122.820 -0.913 0.000 2.123 164 A HA 0.260 4.580 4.320 0.000 0.000 0.214 164 A C 1.256 178.674 177.584 -0.276 0.000 1.152 164 A CA 1.040 52.654 52.037 -0.706 0.000 0.728 164 A CB -0.854 17.667 19.000 -0.798 0.000 0.814 164 A HN 0.530 nan 8.150 nan 0.000 0.464 165 T N -4.565 109.889 114.554 -0.167 0.000 2.626 165 T HA 0.462 4.812 4.350 0.000 0.000 0.279 165 T C 0.406 175.085 174.700 -0.035 0.000 0.983 165 T CA 0.417 62.471 62.100 -0.077 0.000 1.059 165 T CB 1.060 69.899 68.868 -0.049 0.000 1.396 165 T HN 0.449 nan 8.240 nan 0.000 0.519 166 S N -1.461 114.230 115.700 -0.016 0.000 2.663 166 S HA 0.374 4.844 4.470 0.000 0.000 0.243 166 S C 0.077 174.687 174.600 0.017 0.000 1.009 166 S CA -0.740 57.450 58.200 -0.015 0.000 0.988 166 S CB -0.425 62.762 63.200 -0.021 0.000 0.896 166 S HN 0.629 nan 8.310 nan 0.000 0.502 167 K N 1.233 121.661 120.400 0.047 0.000 2.098 167 K HA 0.494 4.814 4.320 0.000 0.000 0.261 167 K C -0.513 176.169 176.600 0.136 0.000 0.987 167 K CA -0.595 55.755 56.287 0.105 0.000 0.916 167 K CB 1.193 33.759 32.500 0.110 0.000 1.039 167 K HN 0.271 nan 8.250 nan 0.000 0.455 168 I N 1.874 122.562 120.570 0.198 0.000 2.441 168 I HA -0.002 4.168 4.170 0.000 0.000 0.287 168 I C 0.447 176.584 176.117 0.034 0.000 1.049 168 I CA -0.166 61.212 61.300 0.129 0.000 1.381 168 I CB 0.677 38.725 38.000 0.081 0.000 1.409 168 I HN 0.585 nan 8.210 nan 0.000 0.523 169 N N 4.894 123.580 118.700 -0.023 0.000 2.415 169 N HA 0.125 4.865 4.740 0.000 0.000 0.246 169 N C -0.084 175.359 175.510 -0.112 0.000 1.078 169 N CA -0.293 52.773 53.050 0.026 0.000 0.942 169 N CB 0.484 39.032 38.487 0.101 0.000 1.140 169 N HN 0.468 nan 8.380 nan 0.000 0.501 170 Y N 1.466 121.817 120.300 0.086 0.000 2.462 170 Y HA 0.029 4.579 4.550 0.000 0.000 0.261 170 Y C 2.265 178.203 175.900 0.063 0.000 1.146 170 Y CA -0.033 58.107 58.100 0.068 0.000 1.283 170 Y CB 0.097 38.598 38.460 0.068 0.000 1.090 170 Y HN 0.658 nan 8.280 nan 0.000 0.526 171 Q N 1.043 120.957 119.800 0.191 0.000 1.994 171 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 171 Q C 0.241 176.316 176.000 0.125 0.000 0.976 171 Q CA 1.494 57.382 55.803 0.141 0.000 0.828 171 Q CB 0.232 29.041 28.738 0.119 0.000 0.894 171 Q HN 0.381 nan 8.270 nan 0.000 0.432 172 S N -2.160 113.630 115.700 0.150 0.000 2.588 172 S HA 0.595 5.065 4.470 0.000 0.000 0.269 172 S C -1.209 173.514 174.600 0.205 0.000 1.157 172 S CA -1.085 57.219 58.200 0.173 0.000 0.824 172 S CB 1.749 65.081 63.200 0.219 0.000 1.126 172 S HN 0.312 nan 8.310 nan 0.000 0.464 173 c N 2.331 120.972 118.600 0.069 0.000 2.898 173 c HA 0.761 5.332 4.570 0.000 0.000 0.304 173 c C -2.620 171.256 174.090 -0.357 0.000 1.237 173 c CA -1.368 54.816 56.329 -0.242 0.000 1.529 173 c CB 1.887 44.208 42.510 -0.315 0.000 2.021 173 c HN 0.808 nan 8.230 nan 0.000 0.474 174 P HA 0.037 nan 4.420 nan 0.000 0.264 174 P C -1.042 176.104 177.300 -0.258 0.000 1.193 174 P CA 0.649 63.319 63.100 -0.715 0.000 0.763 174 P CB 0.473 31.429 31.700 -1.240 0.000 0.810 175 D N 2.378 122.751 120.400 -0.045 0.000 2.264 175 D HA 0.057 4.697 4.640 0.000 0.000 0.250 175 D C 1.060 177.398 176.300 0.062 0.000 1.113 175 D CA -0.409 53.613 54.000 0.036 0.000 0.871 175 D CB 0.336 41.191 40.800 0.091 0.000 1.167 175 D HN 0.351 nan 8.370 nan 0.000 0.447 176 W N 5.128 126.378 121.300 -0.083 0.000 2.305 176 W HA -0.219 4.441 4.660 0.000 0.000 0.308 176 W C 1.902 178.405 176.519 -0.027 0.000 1.226 176 W CA 1.561 58.867 57.345 -0.066 0.000 1.253 176 W CB 0.066 29.492 29.460 -0.058 0.000 1.146 176 W HN 0.503 nan 8.180 nan 0.000 0.507 177 R N 0.124 120.608 120.500 -0.027 0.000 2.074 177 R HA -0.004 4.336 4.340 0.000 0.000 0.218 177 R C 2.210 178.438 176.300 -0.119 0.000 1.137 177 R CA 1.121 57.078 56.100 -0.238 0.000 0.998 177 R CB -0.410 29.918 30.300 0.046 0.000 0.895 177 R HN 0.072 nan 8.270 nan 0.000 0.442 178 K N -0.002 120.402 120.400 0.006 0.000 2.155 178 K HA -0.062 4.258 4.320 0.000 0.000 0.203 178 K C 1.062 177.718 176.600 0.094 0.000 1.052 178 K CA 1.459 57.777 56.287 0.051 0.000 0.948 178 K CB 0.160 32.715 32.500 0.092 0.000 0.728 178 K HN 0.273 nan 8.250 nan 0.000 0.448 179 D N -0.826 119.630 120.400 0.094 0.000 2.840 179 D HA 0.052 4.692 4.640 0.000 0.000 0.277 179 D C 0.725 177.072 176.300 0.078 0.000 1.066 179 D CA 0.707 54.818 54.000 0.184 0.000 0.979 179 D CB 0.442 41.419 40.800 0.295 0.000 1.157 179 D HN 0.289 nan 8.370 nan 0.000 0.466 180 c N -0.410 118.152 118.600 -0.064 0.000 3.292 180 c HA 0.447 5.017 4.570 0.000 0.000 0.368 180 c C 1.508 175.486 174.090 -0.187 0.000 1.141 180 c CA -0.305 55.953 56.329 -0.118 0.000 1.194 180 c CB 0.859 43.333 42.510 -0.060 0.000 1.533 180 c HN 0.225 nan 8.230 nan 0.000 0.532 181 S N 0.753 116.311 115.700 -0.236 0.000 2.395 181 S HA -0.060 4.410 4.470 0.000 0.000 0.225 181 S C 0.630 175.274 174.600 0.073 0.000 1.027 181 S CA 1.160 59.249 58.200 -0.185 0.000 0.965 181 S CB -0.491 62.560 63.200 -0.248 0.000 0.812 181 S HN 0.838 nan 8.310 nan 0.000 0.482 182 N N 4.006 122.714 118.700 0.013 0.000 3.091 182 N HA 0.146 4.886 4.740 0.000 0.000 0.301 182 N C -0.475 175.033 175.510 -0.002 0.000 1.325 182 N CA -0.021 53.055 53.050 0.044 0.000 1.143 182 N CB -0.407 38.105 38.487 0.042 0.000 1.450 182 N HN 0.722 nan 8.380 nan 0.000 0.542 183 N N -0.652 118.029 118.700 -0.033 0.000 2.476 183 N HA 0.277 5.017 4.740 0.000 0.000 0.275 183 N C -2.172 173.299 175.510 -0.064 0.000 1.190 183 N CA -1.318 51.644 53.050 -0.148 0.000 0.977 183 N CB 1.317 39.643 38.487 -0.268 0.000 1.200 183 N HN -0.210 nan 8.380 nan 0.000 0.515 184 P HA -0.162 nan 4.420 nan 0.000 0.216 184 P C 1.634 178.917 177.300 -0.028 0.000 1.157 184 P CA 0.986 64.112 63.100 0.045 0.000 0.880 184 P CB 0.217 31.802 31.700 -0.191 0.000 0.791 185 V N -0.566 119.021 119.914 -0.545 0.000 2.307 185 V HA -0.204 3.916 4.120 0.000 0.000 0.245 185 V C 2.388 178.490 176.094 0.015 0.000 1.045 185 V CA 2.380 64.329 62.300 -0.586 0.000 1.024 185 V CB -1.370 30.017 31.823 -0.727 0.000 0.651 185 V HN 0.146 nan 8.190 nan 0.000 0.449 186 S N -0.185 115.535 115.700 0.033 0.000 2.368 186 S HA -0.149 4.321 4.470 0.000 0.000 0.224 186 S C 2.005 176.698 174.600 0.155 0.000 1.029 186 S CA 1.408 59.683 58.200 0.124 0.000 0.988 186 S CB -0.182 63.135 63.200 0.195 0.000 0.838 186 S HN 0.362 nan 8.310 nan 0.000 0.462 187 V N 1.455 121.465 119.914 0.161 0.000 2.407 187 V HA -0.153 3.967 4.120 0.000 0.000 0.248 187 V C 1.846 177.959 176.094 0.031 0.000 1.055 187 V CA 1.728 64.127 62.300 0.164 0.000 1.049 187 V CB -0.730 31.262 31.823 0.282 0.000 0.662 187 V HN 0.514 nan 8.190 nan 0.000 0.455 188 F N -0.033 119.771 119.950 -0.243 0.000 2.075 188 F HA -0.208 4.320 4.527 0.000 0.000 0.297 188 F C 2.063 177.609 175.800 -0.423 0.000 1.113 188 F CA 1.786 59.356 58.000 -0.718 0.000 1.218 188 F CB -0.481 38.114 39.000 -0.676 0.000 0.984 188 F HN 0.153 nan 8.300 nan 0.000 0.472 189 W N 1.089 122.346 121.300 -0.072 0.000 2.363 189 W HA -0.133 4.527 4.660 0.000 0.000 0.296 189 W C 2.648 179.039 176.519 -0.214 0.000 1.212 189 W CA 1.273 58.526 57.345 -0.152 0.000 1.260 189 W CB -0.382 29.088 29.460 0.016 0.000 1.131 189 W HN -0.041 nan 8.180 nan 0.000 0.530 190 K N 0.000 120.434 120.400 0.056 0.000 2.026 190 K HA -0.155 4.165 4.320 0.000 0.000 0.208 190 K C 1.744 178.308 176.600 -0.059 0.000 1.048 190 K CA 1.971 58.264 56.287 0.010 0.000 0.929 190 K CB -0.478 32.046 32.500 0.039 0.000 0.713 190 K HN 0.035 nan 8.250 nan 0.000 0.439 191 T N 0.925 115.391 114.554 -0.146 0.000 2.701 191 T HA -0.129 4.221 4.350 0.000 0.000 0.263 191 T C 1.800 176.362 174.700 -0.231 0.000 1.040 191 T CA 1.393 63.388 62.100 -0.175 0.000 1.147 191 T CB -0.285 68.453 68.868 -0.218 0.000 0.865 191 T HN 0.114 nan 8.240 nan 0.000 0.426 192 V N 1.024 120.677 119.914 -0.435 0.000 2.427 192 V HA -0.131 3.989 4.120 0.000 0.000 0.248 192 V C 2.460 178.481 176.094 -0.122 0.000 1.051 192 V CA 1.999 64.064 62.300 -0.391 0.000 1.048 192 V CB -0.605 30.741 31.823 -0.794 0.000 0.666 192 V HN 0.429 nan 8.190 nan 0.000 0.456 193 S N -0.191 115.484 115.700 -0.043 0.000 2.383 193 S HA -0.173 4.297 4.470 0.000 0.000 0.227 193 S C 2.016 176.669 174.600 0.088 0.000 1.026 193 S CA 1.716 59.957 58.200 0.070 0.000 0.981 193 S CB -0.447 62.785 63.200 0.053 0.000 0.818 193 S HN 0.657 nan 8.310 nan 0.000 0.472 194 R N 1.066 121.582 120.500 0.027 0.000 2.083 194 R HA -0.065 4.275 4.340 0.000 0.000 0.237 194 R C 2.264 178.586 176.300 0.037 0.000 1.137 194 R CA 1.133 57.247 56.100 0.024 0.000 0.951 194 R CB -0.113 30.187 30.300 -0.000 0.000 0.851 194 R HN 0.157 nan 8.270 nan 0.000 0.434 195 R N -0.166 120.353 120.500 0.031 0.000 2.081 195 R HA -0.137 4.203 4.340 0.000 0.000 0.235 195 R C 2.098 178.463 176.300 0.108 0.000 1.131 195 R CA 1.151 57.276 56.100 0.042 0.000 0.960 195 R CB -0.892 29.414 30.300 0.010 0.000 0.856 195 R HN 0.276 nan 8.270 nan 0.000 0.436 196 F N 1.257 121.190 119.950 -0.027 0.000 2.146 196 F HA -0.107 4.420 4.527 0.000 0.000 0.298 196 F C 2.237 178.044 175.800 0.011 0.000 1.096 196 F CA 1.255 59.255 58.000 -0.000 0.000 1.275 196 F CB -0.431 38.585 39.000 0.027 0.000 1.008 196 F HN 0.026 nan 8.300 nan 0.000 0.480 197 A N -0.389 122.474 122.820 0.072 0.000 1.898 197 A HA -0.207 4.113 4.320 0.000 0.000 0.216 197 A C 2.205 179.748 177.584 -0.069 0.000 1.181 197 A CA 1.583 53.599 52.037 -0.035 0.000 0.620 197 A CB -0.986 18.031 19.000 0.028 0.000 0.819 197 A HN 0.516 nan 8.150 nan 0.000 0.442 198 E N -0.240 119.943 120.200 -0.030 0.000 2.209 198 E HA -0.138 4.212 4.350 0.000 0.000 0.196 198 E C 1.889 178.457 176.600 -0.054 0.000 0.993 198 E CA 0.930 57.311 56.400 -0.032 0.000 0.819 198 E CB -0.168 29.526 29.700 -0.010 0.000 0.745 198 E HN 0.582 nan 8.360 nan 0.000 0.477 199 A N 0.761 123.532 122.820 -0.081 0.000 2.072 199 A HA 0.324 4.645 4.320 0.000 0.000 0.216 199 A C 1.226 178.730 177.584 -0.133 0.000 1.156 199 A CA 0.562 52.541 52.037 -0.097 0.000 0.701 199 A CB -0.158 18.787 19.000 -0.092 0.000 0.816 199 A HN 0.307 nan 8.150 nan 0.000 0.458 200 A N -0.380 122.330 122.820 -0.183 0.000 2.520 200 A HA 0.387 4.707 4.320 0.000 0.000 0.235 200 A C 0.589 178.116 177.584 -0.095 0.000 1.065 200 A CA 0.488 52.425 52.037 -0.167 0.000 0.764 200 A CB -0.728 18.162 19.000 -0.183 0.000 1.002 200 A HN 1.473 nan 8.150 nan 0.000 0.502 201 c N 0.275 118.832 118.600 -0.072 0.000 3.285 201 c HA 0.848 5.418 4.570 0.000 0.000 0.320 201 c C 0.258 174.328 174.090 -0.034 0.000 1.411 201 c CA 0.009 56.310 56.329 -0.046 0.000 1.429 201 c CB 0.851 43.341 42.510 -0.033 0.000 1.812 201 c HN 1.047 nan 8.230 nan 0.000 0.454 202 D N 0.391 120.775 120.400 -0.026 0.000 4.072 202 D HA -0.228 4.412 4.640 0.000 0.000 0.146 202 D C -0.070 176.204 176.300 -0.042 0.000 0.777 202 D CA 1.855 55.843 54.000 -0.020 0.000 1.099 202 D CB -1.403 39.399 40.800 0.003 0.000 0.497 202 D HN 0.866 nan 8.370 nan 0.000 0.483 203 V N 1.473 121.363 119.914 -0.040 0.000 2.350 203 V HA 0.443 4.563 4.120 0.000 0.000 0.276 203 V C 0.302 176.288 176.094 -0.181 0.000 1.028 203 V CA -0.562 61.665 62.300 -0.121 0.000 0.860 203 V CB 1.470 33.241 31.823 -0.086 0.000 0.990 203 V HN 0.284 nan 8.190 nan 0.000 0.453 204 V N 5.144 124.906 119.914 -0.254 0.000 2.483 204 V HA 0.498 4.618 4.120 0.000 0.000 0.295 204 V C -0.412 175.423 176.094 -0.431 0.000 1.035 204 V CA -0.725 61.446 62.300 -0.215 0.000 0.896 204 V CB 1.632 33.386 31.823 -0.116 0.000 0.986 204 V HN 0.915 nan 8.190 nan 0.000 0.447 205 H N 1.735 120.667 119.070 -0.229 0.000 2.616 205 H HA 0.801 5.357 4.556 0.000 0.000 0.353 205 H C -0.665 174.413 175.328 -0.417 0.000 1.170 205 H CA -0.649 55.109 56.048 -0.484 0.000 1.212 205 H CB 2.065 31.283 29.762 -0.906 0.000 1.653 205 H HN 0.477 nan 8.280 nan 0.000 0.537 206 V N 3.222 122.897 119.914 -0.399 0.000 2.655 206 V HA 0.280 4.400 4.120 0.000 0.000 0.301 206 V C -1.011 174.898 176.094 -0.308 0.000 1.082 206 V CA -0.678 61.419 62.300 -0.338 0.000 0.899 206 V CB 1.453 33.015 31.823 -0.434 0.000 1.014 206 V HN 0.788 nan 8.190 nan 0.000 0.429 207 M N 7.136 126.634 119.600 -0.170 0.000 2.188 207 M HA 0.614 5.094 4.480 0.000 0.000 0.357 207 M C -1.620 174.660 176.300 -0.033 0.000 1.204 207 M CA -0.204 55.082 55.300 -0.024 0.000 1.095 207 M CB 0.882 33.527 32.600 0.074 0.000 1.604 207 M HN 0.642 nan 8.290 nan 0.000 0.464 208 L N 2.963 124.180 121.223 -0.011 0.000 2.370 208 L HA 0.438 4.778 4.340 0.000 0.000 0.266 208 L C -0.689 176.181 176.870 -0.000 0.000 1.002 208 L CA -1.037 53.797 54.840 -0.011 0.000 0.818 208 L CB 2.013 44.071 42.059 -0.001 0.000 1.325 208 L HN 0.551 nan 8.230 nan 0.000 0.418 209 D N 1.280 121.681 120.400 0.002 0.000 2.393 209 D HA 0.149 4.789 4.640 0.000 0.000 0.232 209 D C 1.008 177.285 176.300 -0.038 0.000 1.192 209 D CA -0.058 53.933 54.000 -0.015 0.000 0.882 209 D CB 1.735 42.533 40.800 -0.004 0.000 1.038 209 D HN 0.693 nan 8.370 nan 0.000 0.499 210 G N 2.103 110.852 108.800 -0.085 0.000 2.776 210 G HA2 -0.152 3.808 3.960 0.000 0.000 0.209 210 G HA3 -0.152 3.808 3.960 0.000 0.000 0.209 210 G C 1.157 175.975 174.900 -0.136 0.000 1.145 210 G CA 0.621 45.631 45.100 -0.150 0.000 0.791 210 G HN 0.474 nan 8.290 nan 0.000 0.530 211 S N -0.635 115.017 115.700 -0.080 0.000 2.540 211 S HA 0.337 4.807 4.470 0.000 0.000 0.218 211 S C 0.799 175.381 174.600 -0.030 0.000 0.977 211 S CA -0.616 57.553 58.200 -0.053 0.000 0.918 211 S CB 0.549 63.730 63.200 -0.031 0.000 0.806 211 S HN 0.059 nan 8.310 nan 0.000 0.496 212 R N 2.313 122.797 120.500 -0.027 0.000 2.459 212 R HA 0.358 4.698 4.340 0.000 0.000 0.281 212 R C 1.491 177.783 176.300 -0.012 0.000 1.050 212 R CA 0.312 56.403 56.100 -0.016 0.000 1.055 212 R CB 0.832 31.125 30.300 -0.013 0.000 1.045 212 R HN 0.453 nan 8.270 nan 0.000 0.495 213 S N 1.312 117.008 115.700 -0.008 0.000 2.440 213 S HA -0.115 4.355 4.470 0.000 0.000 0.238 213 S C 0.345 174.945 174.600 -0.001 0.000 1.010 213 S CA 1.074 59.272 58.200 -0.004 0.000 0.972 213 S CB 0.025 63.224 63.200 -0.002 0.000 0.774 213 S HN 0.489 nan 8.310 nan 0.000 0.501 214 K N 0.598 120.994 120.400 -0.006 0.000 2.624 214 K HA 0.443 4.763 4.320 0.000 0.000 0.200 214 K C 0.129 176.731 176.600 0.004 0.000 1.036 214 K CA -0.209 56.074 56.287 -0.006 0.000 1.029 214 K CB 0.746 33.223 32.500 -0.039 0.000 1.317 214 K HN 0.183 nan 8.250 nan 0.000 0.555 215 I N 0.789 121.381 120.570 0.036 0.000 2.145 215 I HA -0.255 3.915 4.170 0.000 0.000 0.244 215 I C 0.899 177.091 176.117 0.125 0.000 1.075 215 I CA 1.592 62.926 61.300 0.057 0.000 1.332 215 I CB -0.075 37.959 38.000 0.057 0.000 1.033 215 I HN 0.342 nan 8.210 nan 0.000 0.410 216 F N 1.747 121.714 119.950 0.027 0.000 2.427 216 F HA 0.429 4.956 4.527 0.000 0.000 0.346 216 F C -0.607 175.223 175.800 0.051 0.000 1.120 216 F CA -1.240 56.798 58.000 0.064 0.000 1.033 216 F CB 0.743 39.781 39.000 0.064 0.000 1.126 216 F HN -0.166 nan 8.300 nan 0.000 0.462 217 D N 5.680 125.602 120.400 -0.797 0.000 2.469 217 D HA 0.173 4.813 4.640 0.000 0.000 0.251 217 D C 0.539 176.333 176.300 -0.843 0.000 1.173 217 D CA -0.445 53.166 54.000 -0.648 0.000 0.882 217 D CB 1.400 42.035 40.800 -0.276 0.000 1.129 217 D HN 0.748 nan 8.370 nan 0.000 0.549 218 K N 1.779 121.687 120.400 -0.822 0.000 2.360 218 K HA -0.090 4.230 4.320 0.000 0.000 0.201 218 K C 0.186 176.674 176.600 -0.187 0.000 1.046 218 K CA 0.970 56.998 56.287 -0.431 0.000 0.940 218 K CB 0.320 32.752 32.500 -0.114 0.000 0.748 218 K HN 0.142 nan 8.250 nan 0.000 0.465 219 D N 1.494 121.793 120.400 -0.169 0.000 2.339 219 D HA -0.013 4.628 4.640 0.000 0.000 0.217 219 D C 0.425 176.678 176.300 -0.078 0.000 1.050 219 D CA 0.354 54.315 54.000 -0.065 0.000 0.856 219 D CB 0.390 41.178 40.800 -0.020 0.000 0.922 219 D HN 0.392 nan 8.370 nan 0.000 0.518 220 S N -0.960 114.658 115.700 -0.137 0.000 2.681 220 S HA 0.181 4.651 4.470 0.000 0.000 0.270 220 S C 1.477 176.011 174.600 -0.110 0.000 1.209 220 S CA -0.427 57.692 58.200 -0.135 0.000 0.988 220 S CB 1.502 64.634 63.200 -0.112 0.000 1.006 220 S HN -0.126 nan 8.310 nan 0.000 0.558 221 T N 0.641 115.114 114.554 -0.135 0.000 2.788 221 T HA -0.060 4.290 4.350 0.000 0.000 0.268 221 T C 1.249 175.926 174.700 -0.039 0.000 1.044 221 T CA 1.563 63.597 62.100 -0.109 0.000 1.139 221 T CB -0.616 68.150 68.868 -0.169 0.000 0.867 221 T HN 0.567 nan 8.240 nan 0.000 0.454 222 F N 2.082 121.948 119.950 -0.140 0.000 2.102 222 F HA 0.063 4.590 4.527 0.000 0.000 0.298 222 F C 2.333 178.143 175.800 0.016 0.000 1.105 222 F CA 1.279 59.236 58.000 -0.071 0.000 1.239 222 F CB -0.803 38.165 39.000 -0.053 0.000 0.991 222 F HN 0.166 nan 8.300 nan 0.000 0.474 223 G N -1.379 107.331 108.800 -0.150 0.000 2.598 223 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 223 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 223 G C 1.385 176.257 174.900 -0.046 0.000 1.131 223 G CA 0.959 45.969 45.100 -0.150 0.000 0.785 223 G HN 0.538 nan 8.290 nan 0.000 0.539 224 S N -0.943 114.748 115.700 -0.015 0.000 3.066 224 S HA 0.100 4.570 4.470 0.000 0.000 0.235 224 S C 2.045 176.725 174.600 0.135 0.000 0.995 224 S CA 0.782 59.059 58.200 0.129 0.000 0.835 224 S CB -0.016 63.215 63.200 0.052 0.000 0.814 224 S HN -0.026 nan 8.310 nan 0.000 0.594 225 V N 2.783 122.712 119.914 0.025 0.000 2.323 225 V HA -0.041 4.079 4.120 0.000 0.000 0.244 225 V C 2.674 178.760 176.094 -0.013 0.000 1.041 225 V CA 2.073 64.383 62.300 0.017 0.000 1.025 225 V CB -0.884 30.941 31.823 0.002 0.000 0.656 225 V HN 0.487 nan 8.190 nan 0.000 0.451 226 E N 0.596 120.751 120.200 -0.076 0.000 2.008 226 E HA -0.153 4.197 4.350 0.000 0.000 0.191 226 E C 2.283 178.742 176.600 -0.235 0.000 0.986 226 E CA 1.596 57.936 56.400 -0.100 0.000 0.807 226 E CB -0.369 29.339 29.700 0.012 0.000 0.766 226 E HN 0.528 nan 8.360 nan 0.000 0.450 227 V N -0.214 119.363 119.914 -0.562 0.000 2.380 227 V HA -0.293 3.827 4.120 0.000 0.000 0.251 227 V C 1.602 177.436 176.094 -0.433 0.000 1.063 227 V CA 2.207 64.148 62.300 -0.598 0.000 1.055 227 V CB -1.191 30.120 31.823 -0.854 0.000 0.657 227 V HN 0.272 nan 8.190 nan 0.000 0.455 228 H N 0.393 119.363 119.070 -0.166 0.000 2.555 228 H HA 0.172 4.728 4.556 0.000 0.000 0.269 228 H C 1.509 176.790 175.328 -0.077 0.000 0.988 228 H CA 1.005 56.991 56.048 -0.104 0.000 1.178 228 H CB -0.090 29.622 29.762 -0.083 0.000 1.373 228 H HN 0.463 nan 8.280 nan 0.000 0.588 229 N N 0.459 119.154 118.700 -0.009 0.000 2.234 229 N HA 0.086 4.826 4.740 0.000 0.000 0.227 229 N C -0.671 174.820 175.510 -0.032 0.000 1.151 229 N CA 0.072 53.117 53.050 -0.008 0.000 0.865 229 N CB 0.933 39.420 38.487 0.001 0.000 1.066 229 N HN 0.259 nan 8.380 nan 0.000 0.515 230 L N 2.290 123.480 121.223 -0.054 0.000 2.283 230 L HA 0.176 4.516 4.340 0.000 0.000 0.287 230 L C 0.169 177.014 176.870 -0.043 0.000 1.073 230 L CA -0.429 54.378 54.840 -0.056 0.000 0.822 230 L CB 0.687 42.704 42.059 -0.069 0.000 1.186 230 L HN -0.192 nan 8.230 nan 0.000 0.436 231 Q N 5.869 125.647 119.800 -0.037 0.000 2.296 231 Q HA 0.138 4.478 4.340 0.000 0.000 0.263 231 Q C -1.508 174.476 176.000 -0.027 0.000 1.026 231 Q CA -2.023 53.763 55.803 -0.028 0.000 0.912 231 Q CB 0.891 29.613 28.738 -0.025 0.000 1.198 231 Q HN 0.386 nan 8.270 nan 0.000 0.407 232 P HA -0.207 nan 4.420 nan 0.000 0.218 232 P C 0.043 177.333 177.300 -0.018 0.000 1.146 232 P CA 1.362 64.449 63.100 -0.020 0.000 0.813 232 P CB 0.487 32.177 31.700 -0.017 0.000 0.778 233 E N -0.088 120.102 120.200 -0.017 0.000 2.427 233 E HA -0.038 4.312 4.350 0.000 0.000 0.196 233 E C 1.750 178.340 176.600 -0.017 0.000 1.028 233 E CA 0.829 57.220 56.400 -0.015 0.000 0.864 233 E CB -0.311 29.381 29.700 -0.013 0.000 0.813 233 E HN 0.392 nan 8.360 nan 0.000 0.514 234 K N -0.133 120.254 120.400 -0.022 0.000 2.387 234 K HA 0.210 4.530 4.320 0.000 0.000 0.197 234 K C -0.095 176.488 176.600 -0.029 0.000 1.127 234 K CA 0.108 56.380 56.287 -0.025 0.000 0.950 234 K CB 1.141 33.622 32.500 -0.032 0.000 1.017 234 K HN -0.106 nan 8.250 nan 0.000 0.519 235 V N 2.822 122.716 119.914 -0.032 0.000 2.383 235 V HA 0.099 4.219 4.120 0.000 0.000 0.275 235 V C 0.559 176.635 176.094 -0.030 0.000 1.036 235 V CA -0.219 62.058 62.300 -0.037 0.000 0.889 235 V CB 1.379 33.175 31.823 -0.045 0.000 0.985 235 V HN 0.190 nan 8.190 nan 0.000 0.459 236 Q N 2.209 121.990 119.800 -0.031 0.000 2.165 236 Q HA 0.120 4.460 4.340 0.000 0.000 0.197 236 Q C 0.975 176.957 176.000 -0.029 0.000 0.952 236 Q CA 1.046 56.834 55.803 -0.024 0.000 0.848 236 Q CB 0.392 29.118 28.738 -0.019 0.000 0.931 236 Q HN 0.923 nan 8.270 nan 0.000 0.470 237 T N -2.098 112.426 114.554 -0.051 0.000 2.843 237 T HA 0.558 4.908 4.350 0.000 0.000 0.302 237 T C -1.938 172.704 174.700 -0.097 0.000 1.232 237 T CA -0.967 61.098 62.100 -0.059 0.000 1.009 237 T CB 1.259 70.083 68.868 -0.074 0.000 1.254 237 T HN 0.029 nan 8.240 nan 0.000 0.504 238 L N 1.827 123.015 121.223 -0.057 0.000 2.325 238 L HA 0.717 5.057 4.340 0.000 0.000 0.281 238 L C -0.419 176.348 176.870 -0.172 0.000 1.004 238 L CA -0.306 54.497 54.840 -0.060 0.000 0.823 238 L CB 1.428 43.558 42.059 0.119 0.000 1.236 238 L HN 0.918 nan 8.230 nan 0.000 0.415 239 E N 4.361 124.364 120.200 -0.329 0.000 2.145 239 E HA 0.725 5.075 4.350 0.000 0.000 0.270 239 E C -1.270 175.144 176.600 -0.309 0.000 0.906 239 E CA -0.809 55.375 56.400 -0.360 0.000 0.761 239 E CB 1.537 31.072 29.700 -0.275 0.000 1.116 239 E HN 0.824 nan 8.360 nan 0.000 0.408 240 A N 4.692 127.380 122.820 -0.220 0.000 2.301 240 A HA 0.449 4.769 4.320 0.000 0.000 0.312 240 A C -1.360 176.268 177.584 0.074 0.000 1.182 240 A CA -0.631 51.358 52.037 -0.081 0.000 0.826 240 A CB 0.480 19.548 19.000 0.113 0.000 1.134 240 A HN 0.619 nan 8.150 nan 0.000 0.501 241 W N 2.770 124.011 121.300 -0.098 0.000 2.296 241 W HA 0.460 5.121 4.660 0.000 0.000 0.316 241 W C -0.827 175.598 176.519 -0.156 0.000 1.022 241 W CA -1.141 56.105 57.345 -0.165 0.000 1.324 241 W CB 1.090 30.401 29.460 -0.249 0.000 1.227 241 W HN 0.342 nan 8.180 nan 0.000 0.409 242 V N 6.553 126.507 119.914 0.067 0.000 2.389 242 V HA 0.152 4.272 4.120 0.000 0.000 0.264 242 V C 0.517 176.587 176.094 -0.040 0.000 1.049 242 V CA -0.582 61.716 62.300 -0.004 0.000 0.932 242 V CB 0.244 32.050 31.823 -0.028 0.000 1.011 242 V HN 0.123 nan 8.190 nan 0.000 0.475 243 I N 4.978 125.521 120.570 -0.044 0.000 2.416 243 I HA 0.263 4.433 4.170 0.000 0.000 0.288 243 I C 0.806 176.903 176.117 -0.034 0.000 1.051 243 I CA -0.032 61.244 61.300 -0.039 0.000 1.375 243 I CB -0.111 37.868 38.000 -0.034 0.000 1.407 243 I HN 0.566 nan 8.210 nan 0.000 0.516 244 H N 3.969 122.971 119.070 -0.113 0.000 2.551 244 H HA 0.215 4.771 4.556 0.000 0.000 0.358 244 H C 0.931 176.247 175.328 -0.020 0.000 1.151 244 H CA 0.082 56.094 56.048 -0.060 0.000 1.374 244 H CB 1.685 31.420 29.762 -0.046 0.000 1.473 244 H HN 0.794 nan 8.280 nan 0.000 0.574 245 G N 0.302 109.146 108.800 0.073 0.000 2.651 245 G HA2 0.234 4.194 3.960 0.000 0.000 0.207 245 G HA3 0.234 4.194 3.960 0.000 0.000 0.207 245 G C 1.018 175.959 174.900 0.069 0.000 1.131 245 G CA 0.679 45.810 45.100 0.051 0.000 0.816 245 G HN 0.844 nan 8.290 nan 0.000 0.534 246 G N -0.977 107.879 108.800 0.093 0.000 2.796 246 G HA2 0.001 3.961 3.960 0.000 0.000 0.198 246 G HA3 0.001 3.961 3.960 0.000 0.000 0.198 246 G C 1.449 176.390 174.900 0.068 0.000 1.062 246 G CA 1.008 46.158 45.100 0.083 0.000 0.752 246 G HN 0.823 nan 8.290 nan 0.000 0.487 247 R N 0.538 121.068 120.500 0.050 0.000 2.096 247 R HA 0.531 4.871 4.340 0.000 0.000 0.235 247 R C 1.525 177.853 176.300 0.047 0.000 1.127 247 R CA 3.007 59.131 56.100 0.039 0.000 0.968 247 R CB -1.661 28.655 30.300 0.026 0.000 0.861 247 R HN 1.808 nan 8.270 nan 0.000 0.440 248 E N 0.284 120.519 120.200 0.059 0.000 2.345 248 E HA 0.457 4.807 4.350 0.000 0.000 0.259 248 E C 0.259 176.925 176.600 0.110 0.000 1.117 248 E CA 0.043 56.484 56.400 0.069 0.000 0.913 248 E CB -0.271 29.458 29.700 0.048 0.000 1.057 248 E HN 0.869 nan 8.360 nan 0.000 0.432 249 D N -0.718 119.745 120.400 0.106 0.000 2.398 249 D HA 0.525 5.165 4.640 0.000 0.000 0.247 249 D C 1.085 177.502 176.300 0.195 0.000 1.227 249 D CA 0.246 54.313 54.000 0.111 0.000 0.980 249 D CB 0.289 41.136 40.800 0.079 0.000 1.106 249 D HN 1.099 nan 8.370 nan 0.000 0.493 250 S N -0.840 114.953 115.700 0.156 0.000 3.033 250 S HA 0.501 4.971 4.470 0.000 0.000 0.258 250 S C 1.215 176.006 174.600 0.318 0.000 1.207 250 S CA 0.666 59.000 58.200 0.223 0.000 1.248 250 S CB -1.259 61.887 63.200 -0.090 0.000 0.932 250 S HN 0.973 nan 8.310 nan 0.000 0.472 251 R N 0.922 121.607 120.500 0.308 0.000 2.694 251 R HA 0.333 4.674 4.340 0.000 0.000 0.268 251 R C -0.011 176.476 176.300 0.312 0.000 1.061 251 R CA -0.268 55.974 56.100 0.237 0.000 1.133 251 R CB -0.312 30.075 30.300 0.146 0.000 1.020 251 R HN 0.450 nan 8.270 nan 0.000 0.475 252 D N 2.253 122.779 120.400 0.211 0.000 2.441 252 D HA 0.036 4.676 4.640 0.000 0.000 0.243 252 D C 0.894 177.263 176.300 0.116 0.000 1.257 252 D CA -0.083 54.026 54.000 0.181 0.000 1.027 252 D CB -0.057 40.822 40.800 0.132 0.000 1.084 252 D HN 0.519 nan 8.370 nan 0.000 0.514 253 L N 2.052 123.331 121.223 0.093 0.000 2.456 253 L HA -0.120 4.220 4.340 0.000 0.000 0.224 253 L C 2.106 178.995 176.870 0.032 0.000 1.148 253 L CA 0.203 55.045 54.840 0.002 0.000 0.825 253 L CB -0.154 41.808 42.059 -0.161 0.000 0.937 253 L HN 0.475 nan 8.230 nan 0.000 0.450 254 c N -0.271 118.363 118.600 0.058 0.000 2.491 254 c HA -0.036 4.534 4.570 0.000 0.000 0.277 254 c C 2.295 176.440 174.090 0.091 0.000 1.455 254 c CA 0.206 56.583 56.329 0.080 0.000 1.758 254 c CB -0.675 41.875 42.510 0.067 0.000 1.745 254 c HN 0.520 nan 8.230 nan 0.000 0.558 255 Q N 0.264 120.108 119.800 0.073 0.000 2.282 255 Q HA 0.137 4.477 4.340 0.000 0.000 0.206 255 Q C 0.102 176.135 176.000 0.055 0.000 0.878 255 Q CA 0.190 56.033 55.803 0.066 0.000 0.944 255 Q CB -0.213 28.561 28.738 0.060 0.000 1.100 255 Q HN 0.694 nan 8.270 nan 0.000 0.509 256 D N 1.131 121.563 120.400 0.053 0.000 2.472 256 D HA -0.037 4.603 4.640 0.000 0.000 0.237 256 D C -1.511 174.817 176.300 0.048 0.000 1.141 256 D CA -1.202 52.825 54.000 0.045 0.000 0.875 256 D CB 1.307 42.131 40.800 0.040 0.000 1.192 256 D HN -0.115 nan 8.370 nan 0.000 0.450 257 P HA -0.180 nan 4.420 nan 0.000 0.217 257 P C 1.104 178.440 177.300 0.060 0.000 1.148 257 P CA 1.582 64.707 63.100 0.042 0.000 0.828 257 P CB -0.032 31.690 31.700 0.037 0.000 0.783 258 T N -4.024 110.584 114.554 0.089 0.000 3.023 258 T HA -0.032 4.318 4.350 0.000 0.000 0.266 258 T C 1.693 176.486 174.700 0.154 0.000 1.093 258 T CA 0.707 62.911 62.100 0.173 0.000 1.129 258 T CB -0.773 68.215 68.868 0.200 0.000 0.899 258 T HN -0.084 nan 8.240 nan 0.000 0.491 259 I N 0.804 121.418 120.570 0.073 0.000 2.584 259 I HA 0.075 4.245 4.170 0.000 0.000 0.255 259 I C 2.413 178.467 176.117 -0.105 0.000 1.145 259 I CA 0.814 62.118 61.300 0.007 0.000 1.462 259 I CB -0.695 37.366 38.000 0.101 0.000 1.102 259 I HN 0.199 nan 8.210 nan 0.000 0.433 260 K N 0.916 121.292 120.400 -0.041 0.000 2.097 260 K HA -0.175 4.145 4.320 0.000 0.000 0.205 260 K C 1.886 178.406 176.600 -0.133 0.000 1.050 260 K CA 0.973 57.222 56.287 -0.064 0.000 0.938 260 K CB -0.262 32.231 32.500 -0.010 0.000 0.718 260 K HN 0.431 nan 8.250 nan 0.000 0.442 261 E N 0.857 121.003 120.200 -0.091 0.000 2.051 261 E HA -0.188 4.162 4.350 0.000 0.000 0.192 261 E C 2.025 178.446 176.600 -0.298 0.000 0.991 261 E CA 0.800 57.151 56.400 -0.082 0.000 0.799 261 E CB -0.050 29.705 29.700 0.093 0.000 0.748 261 E HN 0.071 nan 8.360 nan 0.000 0.449 262 L N 1.802 122.674 121.223 -0.584 0.000 2.012 262 L HA -0.205 4.135 4.340 0.000 0.000 0.210 262 L C 2.286 178.608 176.870 -0.912 0.000 1.073 262 L CA 2.368 56.555 54.840 -1.087 0.000 0.748 262 L CB -0.684 40.634 42.059 -1.235 0.000 0.891 262 L HN 0.250 nan 8.230 nan 0.000 0.431 263 E N -0.853 118.786 120.200 -0.935 0.000 2.070 263 E HA -0.244 4.106 4.350 0.000 0.000 0.197 263 E C 2.038 178.390 176.600 -0.413 0.000 1.004 263 E CA 1.710 57.598 56.400 -0.854 0.000 0.805 263 E CB -0.107 29.334 29.700 -0.430 0.000 0.744 263 E HN 0.650 nan 8.360 nan 0.000 0.451 264 S N 0.597 116.128 115.700 -0.283 0.000 2.353 264 S HA -0.178 4.292 4.470 0.000 0.000 0.222 264 S C 2.008 176.508 174.600 -0.166 0.000 1.035 264 S CA 1.427 59.528 58.200 -0.165 0.000 1.025 264 S CB -0.359 62.777 63.200 -0.107 0.000 0.902 264 S HN 0.305 nan 8.310 nan 0.000 0.440 265 I N 1.621 122.063 120.570 -0.213 0.000 2.118 265 I HA -0.209 3.961 4.170 0.000 0.000 0.241 265 I C 2.081 178.080 176.117 -0.197 0.000 1.070 265 I CA 1.075 62.265 61.300 -0.182 0.000 1.327 265 I CB -0.524 37.329 38.000 -0.244 0.000 1.034 265 I HN 0.250 nan 8.210 nan 0.000 0.405 266 I N 0.967 121.368 120.570 -0.281 0.000 2.226 266 I HA -0.233 3.937 4.170 0.000 0.000 0.245 266 I C 2.873 178.927 176.117 -0.106 0.000 1.100 266 I CA 1.965 63.145 61.300 -0.200 0.000 1.374 266 I CB -1.319 36.550 38.000 -0.217 0.000 1.057 266 I HN 0.356 nan 8.210 nan 0.000 0.413 267 S N 0.923 116.560 115.700 -0.104 0.000 2.382 267 S HA -0.164 4.306 4.470 0.000 0.000 0.228 267 S C 1.823 176.398 174.600 -0.041 0.000 1.027 267 S CA 0.778 58.949 58.200 -0.047 0.000 0.991 267 S CB -0.503 62.674 63.200 -0.039 0.000 0.823 267 S HN 0.424 nan 8.310 nan 0.000 0.469 268 K N 0.984 121.352 120.400 -0.053 0.000 2.442 268 K HA 0.085 4.405 4.320 0.000 0.000 0.198 268 K C 1.666 178.251 176.600 -0.025 0.000 1.042 268 K CA 0.570 56.838 56.287 -0.033 0.000 0.958 268 K CB -0.072 32.411 32.500 -0.028 0.000 0.766 268 K HN 0.416 nan 8.250 nan 0.000 0.474 269 R N 0.777 121.256 120.500 -0.035 0.000 2.359 269 R HA 0.100 4.440 4.340 0.000 0.000 0.231 269 R C -0.275 176.011 176.300 -0.022 0.000 0.913 269 R CA -0.116 55.968 56.100 -0.026 0.000 1.075 269 R CB 0.054 30.329 30.300 -0.041 0.000 1.087 269 R HN 0.136 nan 8.270 nan 0.000 0.515 270 N N 1.117 119.805 118.700 -0.019 0.000 2.738 270 N HA -0.179 4.561 4.740 0.000 0.000 0.249 270 N C -0.895 174.609 175.510 -0.011 0.000 1.047 270 N CA 1.081 54.124 53.050 -0.012 0.000 0.707 270 N CB -1.105 37.376 38.487 -0.010 0.000 0.937 270 N HN 0.344 nan 8.380 nan 0.000 0.545 271 I N 0.443 121.007 120.570 -0.009 0.000 2.582 271 I HA 0.155 4.325 4.170 0.000 0.000 0.292 271 I C 0.279 176.409 176.117 0.022 0.000 1.066 271 I CA -0.830 60.468 61.300 -0.003 0.000 1.053 271 I CB 1.948 39.940 38.000 -0.013 0.000 1.241 271 I HN -0.184 nan 8.210 nan 0.000 0.421 272 Q N 4.116 123.929 119.800 0.022 0.000 2.352 272 Q HA 0.265 4.605 4.340 0.000 0.000 0.260 272 Q C -0.983 175.070 176.000 0.089 0.000 0.976 272 Q CA 0.200 56.028 55.803 0.042 0.000 0.881 272 Q CB 1.294 30.037 28.738 0.008 0.000 1.235 272 Q HN 0.394 nan 8.270 nan 0.000 0.419 273 F N 0.952 120.870 119.950 -0.053 0.000 2.458 273 F HA 0.441 4.968 4.527 0.000 0.000 0.336 273 F C -0.335 175.441 175.800 -0.040 0.000 1.114 273 F CA -0.618 57.346 58.000 -0.060 0.000 0.987 273 F CB 1.694 40.652 39.000 -0.070 0.000 1.130 273 F HN 0.379 nan 8.300 nan 0.000 0.458 274 S N 5.188 120.295 115.700 -0.989 0.000 2.570 274 S HA 0.781 5.251 4.470 0.000 0.000 0.286 274 S C -1.623 172.386 174.600 -0.985 0.000 1.099 274 S CA -0.474 57.295 58.200 -0.718 0.000 0.913 274 S CB 1.301 64.308 63.200 -0.322 0.000 1.085 274 S HN 0.966 nan 8.310 nan 0.000 0.480 275 c N 4.379 122.674 118.600 -0.509 0.000 2.686 275 c HA 0.852 5.422 4.570 0.000 0.000 0.318 275 c C -1.915 172.134 174.090 -0.069 0.000 1.160 275 c CA -0.555 55.612 56.329 -0.270 0.000 1.396 275 c CB 1.152 43.579 42.510 -0.138 0.000 1.924 275 c HN 0.898 nan 8.230 nan 0.000 0.471 276 K N 4.299 124.710 120.400 0.018 0.000 2.468 276 K HA 0.435 4.755 4.320 0.000 0.000 0.252 276 K C -0.949 175.610 176.600 -0.068 0.000 0.932 276 K CA -0.472 55.811 56.287 -0.008 0.000 0.794 276 K CB 1.742 34.242 32.500 0.001 0.000 1.241 276 K HN 0.746 nan 8.250 nan 0.000 0.428 277 N N 2.095 120.703 118.700 -0.153 0.000 2.530 277 N HA 0.347 5.087 4.740 0.000 0.000 0.277 277 N C -0.313 174.920 175.510 -0.462 0.000 1.168 277 N CA -0.079 52.776 53.050 -0.325 0.000 0.979 277 N CB 1.163 39.252 38.487 -0.664 0.000 1.141 277 N HN 0.424 nan 8.380 nan 0.000 0.459 278 I N 3.267 123.582 120.570 -0.426 0.000 2.668 278 I HA 0.107 4.277 4.170 0.000 0.000 0.276 278 I C 0.245 176.155 176.117 -0.344 0.000 1.139 278 I CA -0.424 60.624 61.300 -0.420 0.000 1.133 278 I CB 0.363 38.042 38.000 -0.534 0.000 1.327 278 I HN 0.530 nan 8.210 nan 0.000 0.520 279 Y N 3.094 123.204 120.300 -0.317 0.000 2.207 279 Y HA -0.051 4.500 4.550 0.000 0.000 0.287 279 Y C 1.208 177.025 175.900 -0.139 0.000 1.156 279 Y CA 0.881 58.743 58.100 -0.396 0.000 1.182 279 Y CB 0.033 38.269 38.460 -0.373 0.000 0.979 279 Y HN 0.312 nan 8.280 nan 0.000 0.521 280 R N 0.864 121.399 120.500 0.058 0.000 2.402 280 R HA 0.200 4.540 4.340 0.000 0.000 0.290 280 R C -2.274 174.075 176.300 0.080 0.000 1.321 280 R CA -1.951 54.190 56.100 0.067 0.000 1.283 280 R CB 0.174 30.515 30.300 0.068 0.000 1.111 280 R HN 0.145 nan 8.270 nan 0.000 0.578 281 P HA -0.215 nan 4.420 nan 0.000 0.218 281 P C 0.348 177.760 177.300 0.186 0.000 1.148 281 P CA 1.467 64.638 63.100 0.118 0.000 0.822 281 P CB 0.405 32.148 31.700 0.071 0.000 0.784 282 D N 0.487 120.957 120.400 0.116 0.000 2.103 282 D HA -0.150 4.490 4.640 0.000 0.000 0.199 282 D C 1.910 178.261 176.300 0.084 0.000 0.978 282 D CA 1.045 55.099 54.000 0.089 0.000 0.829 282 D CB -0.832 40.001 40.800 0.056 0.000 0.981 282 D HN 0.102 nan 8.370 nan 0.000 0.464 283 K N -0.772 119.680 120.400 0.087 0.000 2.147 283 K HA -0.096 4.224 4.320 0.000 0.000 0.205 283 K C 1.864 178.521 176.600 0.095 0.000 1.049 283 K CA 0.793 57.121 56.287 0.069 0.000 0.936 283 K CB -0.359 32.178 32.500 0.061 0.000 0.722 283 K HN 0.136 nan 8.250 nan 0.000 0.446 284 F N 2.168 122.105 119.950 -0.023 0.000 2.069 284 F HA -0.219 4.308 4.527 0.000 0.000 0.298 284 F C 1.795 177.592 175.800 -0.005 0.000 1.113 284 F CA 1.440 59.416 58.000 -0.040 0.000 1.214 284 F CB -0.493 38.465 39.000 -0.069 0.000 0.978 284 F HN -0.119 nan 8.300 nan 0.000 0.474 285 L N -0.060 121.089 121.223 -0.123 0.000 2.042 285 L HA -0.284 4.056 4.340 0.000 0.000 0.210 285 L C 2.566 179.326 176.870 -0.184 0.000 1.076 285 L CA 1.766 56.481 54.840 -0.208 0.000 0.749 285 L CB -0.961 41.082 42.059 -0.027 0.000 0.893 285 L HN 0.265 nan 8.230 nan 0.000 0.432 286 Q N -1.049 118.693 119.800 -0.097 0.000 2.135 286 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 286 Q C 2.363 178.302 176.000 -0.103 0.000 0.981 286 Q CA 1.781 57.537 55.803 -0.078 0.000 0.856 286 Q CB -0.255 28.461 28.738 -0.037 0.000 0.902 286 Q HN 0.584 nan 8.270 nan 0.000 0.425 287 c N -0.713 117.812 118.600 -0.126 0.000 2.495 287 c HA 0.037 4.607 4.570 0.000 0.000 0.275 287 c C 2.478 176.463 174.090 -0.175 0.000 1.392 287 c CA -0.069 56.188 56.329 -0.121 0.000 1.766 287 c CB -0.415 42.050 42.510 -0.076 0.000 1.933 287 c HN 0.316 nan 8.230 nan 0.000 0.519 288 V N 1.167 120.912 119.914 -0.282 0.000 2.591 288 V HA -0.148 3.972 4.120 0.000 0.000 0.249 288 V C 2.449 178.416 176.094 -0.212 0.000 1.053 288 V CA 1.827 63.951 62.300 -0.294 0.000 1.068 288 V CB -0.495 31.066 31.823 -0.437 0.000 0.689 288 V HN 0.543 nan 8.190 nan 0.000 0.462 289 K N 0.683 120.973 120.400 -0.184 0.000 1.991 289 K HA -0.073 4.247 4.320 0.000 0.000 0.207 289 K C 1.256 177.794 176.600 -0.103 0.000 1.045 289 K CA 1.280 57.484 56.287 -0.138 0.000 0.937 289 K CB 0.039 32.469 32.500 -0.116 0.000 0.720 289 K HN 0.375 nan 8.250 nan 0.000 0.438 290 N N 0.435 119.082 118.700 -0.089 0.000 2.976 290 N HA 0.186 4.926 4.740 0.000 0.000 0.255 290 N C -2.433 173.040 175.510 -0.062 0.000 1.312 290 N CA -1.958 51.052 53.050 -0.066 0.000 0.897 290 N CB 1.228 39.683 38.487 -0.052 0.000 1.184 290 N HN -0.046 nan 8.380 nan 0.000 0.497 291 P HA -0.147 nan 4.420 nan 0.000 0.216 291 P C -0.364 176.915 177.300 -0.035 0.000 1.157 291 P CA 1.461 64.530 63.100 -0.051 0.000 0.880 291 P CB 0.249 31.922 31.700 -0.045 0.000 0.791 292 E N -0.133 120.049 120.200 -0.030 0.000 2.232 292 E HA 0.117 4.467 4.350 0.000 0.000 0.296 292 E C -0.435 176.152 176.600 -0.022 0.000 1.372 292 E CA -0.227 56.160 56.400 -0.022 0.000 1.527 292 E CB -0.554 29.135 29.700 -0.019 0.000 1.424 292 E HN 0.243 nan 8.360 nan 0.000 0.485 293 D N -0.361 120.024 120.400 -0.024 0.000 2.198 293 D HA 0.062 4.702 4.640 0.000 0.000 0.247 293 D C 1.179 177.469 176.300 -0.016 0.000 1.010 293 D CA -0.530 53.457 54.000 -0.022 0.000 0.880 293 D CB 1.375 42.159 40.800 -0.026 0.000 1.209 293 D HN 0.029 nan 8.370 nan 0.000 0.451 294 S N 1.038 116.729 115.700 -0.014 0.000 2.419 294 S HA -0.149 4.321 4.470 0.000 0.000 0.233 294 S C 1.482 176.076 174.600 -0.011 0.000 1.016 294 S CA 0.934 59.127 58.200 -0.012 0.000 0.974 294 S CB -0.255 62.939 63.200 -0.011 0.000 0.786 294 S HN 0.324 nan 8.310 nan 0.000 0.492 295 S N 0.572 116.265 115.700 -0.011 0.000 2.607 295 S HA 0.193 4.663 4.470 0.000 0.000 0.224 295 S C 0.673 175.270 174.600 -0.005 0.000 0.969 295 S CA -0.004 58.192 58.200 -0.008 0.000 0.927 295 S CB -0.675 62.520 63.200 -0.007 0.000 0.772 295 S HN 0.609 nan 8.310 nan 0.000 0.533 296 c N 2.777 121.373 118.600 -0.007 0.000 2.405 296 c HA 0.675 5.245 4.570 0.000 0.000 0.365 296 c C 1.222 175.313 174.090 0.001 0.000 1.233 296 c CA -1.033 55.295 56.329 -0.002 0.000 2.230 296 c CB 0.700 43.204 42.510 -0.010 0.000 2.443 296 c HN 0.545 nan 8.230 nan 0.000 0.556 297 T N -0.064 114.496 114.554 0.010 0.000 2.919 297 T HA 0.825 5.175 4.350 0.000 0.000 0.282 297 T C -0.169 174.538 174.700 0.013 0.000 1.020 297 T CA -0.426 61.680 62.100 0.009 0.000 0.994 297 T CB 1.461 70.338 68.868 0.013 0.000 1.180 297 T HN 0.859 nan 8.240 nan 0.000 0.566 298 S N 0.000 115.707 115.700 0.011 0.000 2.498 298 S HA 0.000 4.470 4.470 0.000 0.000 0.327 298 S CA 0.000 58.208 58.200 0.014 0.000 1.107 298 S CB 0.000 63.207 63.200 0.012 0.000 0.593 298 S HN 0.000 nan 8.310 nan 0.000 0.517