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 2acz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 R N 1.367 121.875 120.500 0.014 0.000 2.368 2 R HA 0.757 5.097 4.340 -0.000 0.000 0.302 2 R C -1.858 174.448 176.300 0.009 0.000 1.002 2 R CA -0.310 55.805 56.100 0.025 0.000 0.929 2 R CB 0.770 31.081 30.300 0.020 0.000 1.073 2 R HN 0.556 nan 8.270 nan 0.000 0.464 3 L N 3.759 125.004 121.223 0.037 0.000 2.322 3 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 3 L C -0.262 176.575 176.870 -0.055 0.000 1.014 3 L CA -0.803 54.009 54.840 -0.047 0.000 0.815 3 L CB 1.920 43.992 42.059 0.022 0.000 1.247 3 L HN 0.481 nan 8.230 nan 0.000 0.421 4 E N 3.119 123.189 120.200 -0.218 0.000 2.175 4 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 4 E C -1.208 175.189 176.600 -0.339 0.000 0.969 4 E CA -0.266 56.058 56.400 -0.126 0.000 0.796 4 E CB 2.062 31.719 29.700 -0.071 0.000 1.104 4 E HN 0.188 nan 8.360 nan 0.000 0.395 5 F N 0.320 120.307 119.950 0.062 0.000 2.561 5 F HA 0.355 4.882 4.527 0.000 0.000 0.321 5 F C 0.587 176.434 175.800 0.079 0.000 1.065 5 F CA -0.829 57.199 58.000 0.046 0.000 0.934 5 F CB 2.066 41.076 39.000 0.016 0.000 1.215 5 F HN 0.137 nan 8.300 nan 0.000 0.471 6 S N 3.229 119.069 115.700 0.233 0.000 2.745 6 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 6 S C -1.030 173.651 174.600 0.135 0.000 1.170 6 S CA -0.365 57.936 58.200 0.167 0.000 1.119 6 S CB -0.146 63.114 63.200 0.101 0.000 1.035 6 S HN 0.497 nan 8.310 nan 0.000 0.483 7 I N 3.846 124.483 120.570 0.111 0.000 2.562 7 I HA 0.373 4.543 4.170 -0.000 0.000 0.301 7 I C -0.506 175.671 176.117 0.100 0.000 1.003 7 I CA -1.129 60.195 61.300 0.039 0.000 1.127 7 I CB 1.493 39.374 38.000 -0.198 0.000 1.304 7 I HN 0.595 nan 8.210 nan 0.000 0.446 8 Y N 6.103 126.404 120.300 0.002 0.000 2.465 8 Y HA 0.226 4.776 4.550 -0.000 0.000 0.331 8 Y C -0.137 175.798 175.900 0.058 0.000 1.102 8 Y CA 0.147 58.264 58.100 0.029 0.000 1.358 8 Y CB 0.251 38.717 38.460 0.009 0.000 1.213 8 Y HN 0.390 nan 8.280 nan 0.000 0.525 9 R N 5.364 125.730 120.500 -0.223 0.000 2.750 9 R HA 0.402 4.742 4.340 -0.000 0.000 0.281 9 R C -2.136 174.134 176.300 -0.050 0.000 0.972 9 R CA -1.223 54.849 56.100 -0.046 0.000 0.912 9 R CB 2.015 32.322 30.300 0.011 0.000 1.187 9 R HN 0.814 nan 8.270 nan 0.000 0.464 10 Y N 1.555 121.817 120.300 -0.062 0.000 2.237 10 Y HA 0.189 4.739 4.550 -0.000 0.000 0.316 10 Y C -1.746 174.163 175.900 0.016 0.000 1.236 10 Y CA -0.517 57.560 58.100 -0.039 0.000 1.257 10 Y CB 1.031 39.485 38.460 -0.010 0.000 1.272 10 Y HN 0.583 nan 8.280 nan 0.000 0.394 11 N N 8.375 126.753 118.700 -0.535 0.000 2.518 11 N HA 0.367 5.107 4.740 -0.000 0.000 0.254 11 N C -2.407 172.700 175.510 -0.672 0.000 0.979 11 N CA -2.257 50.514 53.050 -0.465 0.000 0.930 11 N CB 2.458 40.820 38.487 -0.209 0.000 1.152 11 N HN 0.363 nan 8.380 nan 0.000 0.505 12 P HA -0.106 nan 4.420 nan 0.000 0.218 12 P C 0.183 177.360 177.300 -0.205 0.000 1.146 12 P CA 1.242 64.081 63.100 -0.435 0.000 0.820 12 P CB 0.417 32.033 31.700 -0.140 0.000 0.778 13 D N -2.183 118.112 120.400 -0.175 0.000 2.354 13 D HA 0.041 4.681 4.640 -0.000 0.000 0.209 13 D C 1.612 177.856 176.300 -0.093 0.000 1.015 13 D CA 0.513 54.454 54.000 -0.099 0.000 0.867 13 D CB 0.466 41.224 40.800 -0.070 0.000 0.933 13 D HN 0.093 nan 8.370 nan 0.000 0.520 14 V N 0.319 120.155 119.914 -0.130 0.000 2.870 14 V HA 0.024 4.144 4.120 -0.000 0.000 0.232 14 V C 0.375 176.413 176.094 -0.093 0.000 1.161 14 V CA 0.247 62.490 62.300 -0.095 0.000 1.204 14 V CB 0.398 32.167 31.823 -0.089 0.000 1.003 14 V HN -0.041 nan 8.190 nan 0.000 0.499 15 D N 2.535 122.849 120.400 -0.143 0.000 2.350 15 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 15 D C -0.282 175.995 176.300 -0.039 0.000 1.119 15 D CA 0.186 54.134 54.000 -0.087 0.000 0.886 15 D CB 1.357 42.106 40.800 -0.084 0.000 1.195 15 D HN 0.522 nan 8.370 nan 0.000 0.437 16 D N -0.288 120.137 120.400 0.042 0.000 2.402 16 D HA 0.303 4.943 4.640 -0.000 0.000 0.216 16 D C -0.176 176.210 176.300 0.142 0.000 1.128 16 D CA -0.465 53.587 54.000 0.086 0.000 0.833 16 D CB 0.560 41.387 40.800 0.044 0.000 0.971 16 D HN 0.328 nan 8.370 nan 0.000 0.503 17 A N 0.517 123.443 122.820 0.177 0.000 2.572 17 A HA 0.510 4.830 4.320 -0.000 0.000 0.303 17 A C -2.976 174.687 177.584 0.131 0.000 1.059 17 A CA -1.107 51.012 52.037 0.136 0.000 0.788 17 A CB 0.529 19.565 19.000 0.061 0.000 1.282 17 A HN -0.117 nan 8.150 nan 0.000 0.397 18 P HA 0.434 nan 4.420 nan 0.000 0.273 18 P C -0.115 177.106 177.300 -0.132 0.000 1.252 18 P CA 0.116 63.166 63.100 -0.083 0.000 0.809 18 P CB 0.254 31.794 31.700 -0.267 0.000 1.017 19 R N -2.173 118.162 120.500 -0.274 0.000 2.829 19 R HA 0.502 4.842 4.340 -0.000 0.000 0.283 19 R C -1.727 174.471 176.300 -0.170 0.000 1.013 19 R CA -0.902 55.106 56.100 -0.155 0.000 0.848 19 R CB 0.201 30.461 30.300 -0.067 0.000 1.291 19 R HN 0.100 nan 8.270 nan 0.000 0.496 20 M N 1.850 121.421 119.600 -0.050 0.000 2.227 20 M HA 0.357 4.837 4.480 -0.000 0.000 0.335 20 M C -0.672 175.665 176.300 0.061 0.000 1.053 20 M CA -0.414 54.897 55.300 0.017 0.000 0.973 20 M CB 1.412 34.044 32.600 0.052 0.000 1.623 20 M HN 0.687 nan 8.290 nan 0.000 0.434 21 Q N 1.884 121.761 119.800 0.129 0.000 2.282 21 Q HA 0.300 4.640 4.340 -0.000 0.000 0.260 21 Q C -1.095 175.076 176.000 0.285 0.000 0.964 21 Q CA -0.584 55.326 55.803 0.178 0.000 0.880 21 Q CB 1.689 30.576 28.738 0.249 0.000 1.286 21 Q HN 0.535 nan 8.270 nan 0.000 0.445 22 D N 2.500 122.994 120.400 0.156 0.000 2.302 22 D HA 0.201 4.841 4.640 -0.000 0.000 0.248 22 D C -1.156 175.229 176.300 0.142 0.000 1.094 22 D CA 0.498 54.605 54.000 0.179 0.000 0.897 22 D CB 0.635 41.478 40.800 0.072 0.000 1.200 22 D HN 0.405 nan 8.370 nan 0.000 0.429 23 Y N 0.011 120.375 120.300 0.106 0.000 2.492 23 Y HA 0.282 4.832 4.550 -0.000 0.000 0.346 23 Y C 0.284 176.293 175.900 0.183 0.000 0.997 23 Y CA -0.635 57.534 58.100 0.116 0.000 1.025 23 Y CB 2.342 40.852 38.460 0.084 0.000 1.263 23 Y HN 0.052 nan 8.280 nan 0.000 0.454 24 T N 3.986 118.685 114.554 0.241 0.000 2.876 24 T HA 0.649 4.999 4.350 -0.000 0.000 0.289 24 T C -1.747 173.080 174.700 0.211 0.000 1.014 24 T CA -0.556 61.671 62.100 0.212 0.000 0.986 24 T CB 1.401 70.329 68.868 0.100 0.000 1.021 24 T HN 0.373 nan 8.240 nan 0.000 0.458 25 L N 2.852 124.218 121.223 0.239 0.000 2.491 25 L HA 0.479 4.819 4.340 -0.000 0.000 0.267 25 L C -0.713 176.241 176.870 0.139 0.000 0.971 25 L CA -0.372 54.581 54.840 0.188 0.000 0.857 25 L CB 1.766 43.973 42.059 0.247 0.000 1.226 25 L HN 0.550 nan 8.230 nan 0.000 0.408 26 E N 3.967 124.220 120.200 0.087 0.000 2.028 26 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 26 E C -0.055 176.579 176.600 0.057 0.000 1.171 26 E CA -0.092 56.345 56.400 0.062 0.000 1.186 26 E CB 0.570 30.296 29.700 0.042 0.000 1.256 26 E HN 0.625 nan 8.360 nan 0.000 0.474 27 A N 2.466 125.327 122.820 0.069 0.000 2.388 27 A HA 0.103 4.423 4.320 -0.000 0.000 0.257 27 A C 0.065 177.673 177.584 0.040 0.000 1.095 27 A CA -0.698 51.374 52.037 0.057 0.000 0.791 27 A CB 0.401 19.444 19.000 0.073 0.000 1.029 27 A HN 0.355 nan 8.150 nan 0.000 0.489 28 D N 0.962 121.380 120.400 0.031 0.000 2.548 28 D HA -0.018 4.622 4.640 -0.000 0.000 0.231 28 D C 0.393 176.706 176.300 0.022 0.000 1.142 28 D CA 0.723 54.737 54.000 0.023 0.000 0.866 28 D CB 0.753 41.565 40.800 0.020 0.000 1.190 28 D HN 0.657 nan 8.370 nan 0.000 0.469 29 E N 0.739 120.949 120.200 0.017 0.000 2.419 29 E HA 0.124 4.474 4.350 -0.000 0.000 0.190 29 E C 1.557 178.163 176.600 0.010 0.000 1.040 29 E CA -0.152 56.256 56.400 0.013 0.000 0.900 29 E CB -0.141 29.565 29.700 0.010 0.000 1.054 29 E HN 0.598 nan 8.360 nan 0.000 0.462 30 G N 0.298 109.104 108.800 0.011 0.000 2.453 30 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 30 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 30 G C 0.662 175.568 174.900 0.009 0.000 1.201 30 G CA 0.428 45.534 45.100 0.009 0.000 0.784 30 G HN 0.251 nan 8.290 nan 0.000 0.545 31 R N -0.593 119.913 120.500 0.011 0.000 2.906 31 R HA 0.404 4.744 4.340 -0.000 0.000 0.258 31 R C -1.537 174.771 176.300 0.013 0.000 1.156 31 R CA -0.843 55.263 56.100 0.010 0.000 0.996 31 R CB 0.906 31.211 30.300 0.009 0.000 1.259 31 R HN 0.186 nan 8.270 nan 0.000 0.462 32 D N 1.669 122.076 120.400 0.011 0.000 2.181 32 D HA 0.360 5.000 4.640 -0.000 0.000 0.248 32 D C 0.044 176.355 176.300 0.017 0.000 1.020 32 D CA -0.476 53.533 54.000 0.015 0.000 0.891 32 D CB 1.416 42.222 40.800 0.010 0.000 1.187 32 D HN 0.375 nan 8.370 nan 0.000 0.443 33 M N -1.481 118.134 119.600 0.025 0.000 2.852 33 M HA 0.556 5.036 4.480 -0.000 0.000 0.301 33 M C -0.281 176.032 176.300 0.022 0.000 1.229 33 M CA -1.161 54.152 55.300 0.022 0.000 0.832 33 M CB 1.581 34.197 32.600 0.027 0.000 1.726 33 M HN -0.024 nan 8.290 nan 0.000 0.497 34 M N 1.548 121.156 119.600 0.014 0.000 2.288 34 M HA 0.206 4.686 4.480 -0.000 0.000 0.334 34 M C 0.745 177.046 176.300 0.002 0.000 1.150 34 M CA -0.568 54.737 55.300 0.007 0.000 1.118 34 M CB 0.898 33.498 32.600 0.001 0.000 1.501 34 M HN 0.864 nan 8.290 nan 0.000 0.462 35 L N 2.510 123.732 121.223 -0.002 0.000 2.187 35 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 35 L C 1.789 178.594 176.870 -0.109 0.000 1.100 35 L CA 1.710 56.539 54.840 -0.019 0.000 0.765 35 L CB -1.137 40.915 42.059 -0.012 0.000 0.904 35 L HN 0.761 nan 8.230 nan 0.000 0.437 36 L N -0.456 120.716 121.223 -0.086 0.000 2.027 36 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 36 L C 2.079 178.891 176.870 -0.095 0.000 1.074 36 L CA 1.822 56.599 54.840 -0.106 0.000 0.745 36 L CB -0.925 41.126 42.059 -0.013 0.000 0.898 36 L HN 0.264 nan 8.230 nan 0.000 0.433 37 D N 0.338 120.711 120.400 -0.044 0.000 2.103 37 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 37 D C 2.233 178.494 176.300 -0.065 0.000 0.997 37 D CA 1.883 55.868 54.000 -0.025 0.000 0.833 37 D CB -0.622 40.177 40.800 -0.003 0.000 0.961 37 D HN 0.496 nan 8.370 nan 0.000 0.447 38 A N 0.705 123.473 122.820 -0.087 0.000 1.892 38 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 38 A C 2.469 179.861 177.584 -0.320 0.000 1.188 38 A CA 1.420 53.358 52.037 -0.165 0.000 0.631 38 A CB -1.008 17.912 19.000 -0.134 0.000 0.822 38 A HN 0.250 nan 8.150 nan 0.000 0.447 39 L N -0.689 120.294 121.223 -0.399 0.000 2.042 39 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 39 L C 2.481 179.190 176.870 -0.268 0.000 1.076 39 L CA 1.467 55.967 54.840 -0.567 0.000 0.749 39 L CB -0.475 40.973 42.059 -1.019 0.000 0.893 39 L HN 0.416 nan 8.230 nan 0.000 0.432 40 I N -0.851 119.680 120.570 -0.065 0.000 2.361 40 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 40 I C 2.610 178.762 176.117 0.058 0.000 1.133 40 I CA 0.745 62.124 61.300 0.131 0.000 1.413 40 I CB -0.326 37.746 38.000 0.121 0.000 1.073 40 I HN 0.381 nan 8.210 nan 0.000 0.424 41 Q N 0.940 120.734 119.800 -0.010 0.000 1.990 41 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 41 Q C 2.422 178.429 176.000 0.012 0.000 0.980 41 Q CA 1.469 57.271 55.803 -0.001 0.000 0.832 41 Q CB -0.815 27.913 28.738 -0.017 0.000 0.897 41 Q HN 0.505 nan 8.270 nan 0.000 0.427 42 L N 1.018 122.223 121.223 -0.030 0.000 2.189 42 L HA -0.177 4.163 4.340 -0.000 0.000 0.214 42 L C 2.525 179.457 176.870 0.104 0.000 1.097 42 L CA 0.973 55.841 54.840 0.047 0.000 0.764 42 L CB -0.552 41.483 42.059 -0.040 0.000 0.900 42 L HN 0.161 nan 8.230 nan 0.000 0.436 43 K N 0.584 121.039 120.400 0.091 0.000 2.148 43 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 43 K C 1.843 178.500 176.600 0.095 0.000 1.050 43 K CA 1.319 57.694 56.287 0.147 0.000 0.942 43 K CB 0.087 32.726 32.500 0.232 0.000 0.724 43 K HN 0.485 nan 8.250 nan 0.000 0.446 44 E N 0.003 120.245 120.200 0.070 0.000 2.076 44 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 44 E C 1.921 178.549 176.600 0.046 0.000 0.979 44 E CA 0.806 57.235 56.400 0.048 0.000 0.807 44 E CB 0.024 29.746 29.700 0.037 0.000 0.761 44 E HN 0.012 nan 8.360 nan 0.000 0.454 45 K N 1.323 121.756 120.400 0.055 0.000 1.985 45 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 45 K C 0.369 176.998 176.600 0.049 0.000 1.047 45 K CA 1.257 57.571 56.287 0.045 0.000 0.932 45 K CB 0.024 32.555 32.500 0.052 0.000 0.716 45 K HN -0.088 nan 8.250 nan 0.000 0.439 46 D N -0.959 119.499 120.400 0.097 0.000 2.414 46 D HA 0.218 4.858 4.640 -0.000 0.000 0.232 46 D C -2.239 174.124 176.300 0.105 0.000 1.070 46 D CA -2.391 51.673 54.000 0.107 0.000 0.839 46 D CB 1.751 42.669 40.800 0.196 0.000 1.079 46 D HN -0.081 nan 8.370 nan 0.000 0.521 47 P HA -0.032 nan 4.420 nan 0.000 0.227 47 P C 1.222 178.551 177.300 0.048 0.000 1.161 47 P CA 0.557 63.687 63.100 0.049 0.000 0.788 47 P CB 0.279 31.994 31.700 0.025 0.000 0.822 48 S N -0.954 114.780 115.700 0.056 0.000 2.515 48 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 48 S C 0.797 175.443 174.600 0.078 0.000 0.987 48 S CA 0.019 58.249 58.200 0.050 0.000 0.936 48 S CB -1.191 62.034 63.200 0.041 0.000 0.766 48 S HN 0.006 nan 8.310 nan 0.000 0.528 49 L N 3.581 124.877 121.223 0.121 0.000 2.360 49 L HA 0.478 4.818 4.340 -0.000 0.000 0.276 49 L C -0.169 176.800 176.870 0.165 0.000 1.121 49 L CA 0.113 55.047 54.840 0.157 0.000 0.845 49 L CB 0.830 42.994 42.059 0.175 0.000 1.143 49 L HN 0.362 nan 8.230 nan 0.000 0.452 50 S N 4.761 120.563 115.700 0.169 0.000 2.536 50 S HA 0.915 5.385 4.470 -0.000 0.000 0.287 50 S C -0.727 173.986 174.600 0.188 0.000 1.101 50 S CA -0.665 57.570 58.200 0.058 0.000 0.950 50 S CB 1.440 64.632 63.200 -0.014 0.000 1.056 50 S HN 0.670 nan 8.310 nan 0.000 0.481 51 F N -1.353 118.589 119.950 -0.012 0.000 2.773 51 F HA 0.699 5.226 4.527 0.000 0.000 0.314 51 F C -0.821 174.970 175.800 -0.015 0.000 1.160 51 F CA -1.443 56.547 58.000 -0.017 0.000 0.920 51 F CB 1.026 40.004 39.000 -0.037 0.000 1.323 51 F HN 0.577 nan 8.300 nan 0.000 0.457 52 R N 0.880 121.439 120.500 0.098 0.000 2.598 52 R HA 0.884 5.224 4.340 -0.000 0.000 0.279 52 R C -1.071 175.291 176.300 0.103 0.000 0.984 52 R CA -1.072 55.038 56.100 0.016 0.000 0.999 52 R CB 2.057 32.373 30.300 0.026 0.000 1.114 52 R HN 0.936 nan 8.270 nan 0.000 0.493 53 R N -0.917 119.604 120.500 0.035 0.000 2.828 53 R HA 0.408 4.748 4.340 -0.000 0.000 0.280 53 R C -0.924 175.392 176.300 0.026 0.000 1.020 53 R CA -0.779 55.363 56.100 0.069 0.000 0.855 53 R CB 0.848 31.242 30.300 0.156 0.000 1.278 53 R HN 0.613 nan 8.270 nan 0.000 0.495 54 S N -0.654 115.065 115.700 0.030 0.000 6.388 54 S HA -0.021 4.449 4.470 -0.000 0.000 0.104 54 S C 1.293 175.904 174.600 0.018 0.000 1.345 54 S CA 0.248 58.458 58.200 0.017 0.000 1.150 54 S CB -0.856 62.351 63.200 0.010 0.000 1.828 54 S HN 1.200 nan 8.310 nan 0.000 0.600 55 C N 4.935 124.245 119.300 0.016 0.000 2.396 55 C HA 0.077 4.537 4.460 -0.000 0.000 0.279 55 C C 2.178 177.177 174.990 0.016 0.000 1.229 55 C CA 2.129 61.156 59.018 0.014 0.000 1.801 55 C CB -1.822 25.926 27.740 0.013 0.000 2.050 55 C HN 1.028 nan 8.230 nan 0.000 0.491 56 R N 1.331 121.843 120.500 0.020 0.000 3.943 56 R HA -0.278 4.062 4.340 -0.000 0.000 0.459 56 R C 0.766 177.075 176.300 0.014 0.000 0.939 56 R CA 2.302 58.415 56.100 0.021 0.000 1.515 56 R CB -2.182 28.132 30.300 0.023 0.000 2.164 56 R HN 0.924 nan 8.270 nan 0.000 0.516 57 E N -0.338 119.868 120.200 0.010 0.000 2.499 57 E HA 0.295 4.645 4.350 -0.000 0.000 0.199 57 E C 0.746 177.347 176.600 0.001 0.000 1.016 57 E CA 0.171 56.575 56.400 0.006 0.000 0.933 57 E CB 0.743 30.447 29.700 0.006 0.000 1.050 57 E HN 0.510 nan 8.360 nan 0.000 0.462 58 G N 0.925 109.725 108.800 0.000 0.000 2.212 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.255 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.255 58 G C 0.491 175.386 174.900 -0.008 0.000 1.062 58 G CA 0.313 45.409 45.100 -0.006 0.000 0.815 58 G HN 0.288 nan 8.290 nan 0.000 0.497 59 V N -1.161 118.752 119.914 -0.003 0.000 3.382 59 V HA 0.079 4.199 4.120 -0.000 0.000 0.296 59 V C 2.102 178.198 176.094 0.004 0.000 1.529 59 V CA 0.955 63.254 62.300 -0.002 0.000 1.048 59 V CB 0.143 31.968 31.823 0.003 0.000 0.878 59 V HN 1.143 nan 8.190 nan 0.000 0.442 60 C N -1.029 118.274 119.300 0.005 0.000 2.935 60 C HA 0.626 5.086 4.460 -0.000 0.000 0.308 60 C C 2.029 177.025 174.990 0.010 0.000 1.263 60 C CA 0.509 59.534 59.018 0.012 0.000 1.738 60 C CB 0.214 27.963 27.740 0.015 0.000 2.237 60 C HN 0.929 nan 8.230 nan 0.000 0.600 61 G N 1.189 109.988 108.800 -0.002 0.000 2.176 61 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 61 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 61 G C 0.974 175.864 174.900 -0.017 0.000 0.979 61 G CA 0.787 45.877 45.100 -0.016 0.000 0.641 61 G HN 0.562 nan 8.290 nan 0.000 0.530 62 S N 0.961 116.663 115.700 0.003 0.000 2.348 62 S HA -0.027 4.443 4.470 -0.000 0.000 0.221 62 S C 1.333 175.943 174.600 0.016 0.000 1.033 62 S CA 1.790 59.998 58.200 0.014 0.000 1.010 62 S CB -0.241 62.974 63.200 0.025 0.000 0.891 62 S HN 0.864 nan 8.310 nan 0.000 0.442 63 D N 1.241 121.655 120.400 0.023 0.000 2.994 63 D HA 0.360 5.000 4.640 -0.000 0.000 0.240 63 D C 0.222 176.514 176.300 -0.013 0.000 1.195 63 D CA -0.217 53.802 54.000 0.032 0.000 0.957 63 D CB -0.455 40.374 40.800 0.048 0.000 1.105 63 D HN 0.205 nan 8.370 nan 0.000 0.477 64 G N 0.702 109.478 108.800 -0.040 0.000 2.358 64 G HA2 0.498 4.458 3.960 -0.000 0.000 0.273 64 G HA3 0.498 4.458 3.960 -0.000 0.000 0.273 64 G C -0.553 174.307 174.900 -0.067 0.000 1.215 64 G CA -0.399 44.656 45.100 -0.076 0.000 0.910 64 G HN 0.372 nan 8.290 nan 0.000 0.467 65 L N 1.690 122.875 121.223 -0.064 0.000 2.465 65 L HA 0.390 4.730 4.340 -0.000 0.000 0.257 65 L C -0.338 176.496 176.870 -0.061 0.000 0.988 65 L CA -1.056 53.745 54.840 -0.064 0.000 0.827 65 L CB 2.544 44.569 42.059 -0.058 0.000 1.397 65 L HN 0.482 nan 8.230 nan 0.000 0.410 66 N N 2.749 121.409 118.700 -0.066 0.000 2.485 66 N HA 0.482 5.222 4.740 -0.000 0.000 0.243 66 N C -1.610 173.875 175.510 -0.040 0.000 0.987 66 N CA -0.378 52.640 53.050 -0.053 0.000 0.940 66 N CB 0.832 39.278 38.487 -0.069 0.000 1.122 66 N HN 0.554 nan 8.380 nan 0.000 0.509 67 M N 2.741 122.325 119.600 -0.026 0.000 2.114 67 M HA 0.305 4.785 4.480 -0.000 0.000 0.332 67 M C 0.025 176.319 176.300 -0.010 0.000 1.014 67 M CA -0.581 54.711 55.300 -0.013 0.000 0.956 67 M CB 0.902 33.497 32.600 -0.009 0.000 1.551 67 M HN 0.314 nan 8.290 nan 0.000 0.427 68 N N 2.337 121.034 118.700 -0.006 0.000 2.746 68 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 68 N C 0.764 176.271 175.510 -0.005 0.000 1.055 68 N CA 1.394 54.440 53.050 -0.007 0.000 0.699 68 N CB -1.296 37.183 38.487 -0.012 0.000 0.919 68 N HN 1.267 nan 8.380 nan 0.000 0.548 69 G N -0.651 108.146 108.800 -0.005 0.000 2.212 69 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 69 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 69 G C 0.035 174.939 174.900 0.007 0.000 1.002 69 G CA 1.306 46.406 45.100 -0.001 0.000 0.729 69 G HN 0.820 nan 8.290 nan 0.000 0.517 70 K N 0.136 120.536 120.400 -0.001 0.000 2.541 70 K HA 0.379 4.699 4.320 -0.000 0.000 0.250 70 K C -0.117 176.477 176.600 -0.010 0.000 0.950 70 K CA -0.982 55.306 56.287 0.001 0.000 0.805 70 K CB 0.697 33.196 32.500 -0.002 0.000 1.166 70 K HN 0.043 nan 8.250 nan 0.000 0.430 71 N N 1.855 120.550 118.700 -0.010 0.000 2.492 71 N HA 0.299 5.039 4.740 -0.000 0.000 0.260 71 N C -0.187 175.303 175.510 -0.033 0.000 1.215 71 N CA 0.716 53.750 53.050 -0.027 0.000 0.923 71 N CB 1.524 39.994 38.487 -0.027 0.000 1.092 71 N HN 0.852 nan 8.380 nan 0.000 0.448 72 G N 0.289 109.064 108.800 -0.041 0.000 2.466 72 G HA2 0.294 4.254 3.960 -0.000 0.000 0.291 72 G HA3 0.294 4.254 3.960 -0.000 0.000 0.291 72 G C -1.341 173.534 174.900 -0.042 0.000 1.460 72 G CA -0.777 44.299 45.100 -0.039 0.000 0.791 72 G HN 0.357 nan 8.290 nan 0.000 0.505 73 L N 1.374 122.575 121.223 -0.037 0.000 2.319 73 L HA 0.420 4.760 4.340 -0.000 0.000 0.280 73 L C 1.797 178.651 176.870 -0.026 0.000 1.099 73 L CA -0.256 54.565 54.840 -0.032 0.000 0.828 73 L CB 1.583 43.625 42.059 -0.028 0.000 1.150 73 L HN 0.836 nan 8.230 nan 0.000 0.442 74 A N 2.800 125.603 122.820 -0.028 0.000 1.930 74 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 74 A C 2.213 179.783 177.584 -0.023 0.000 1.175 74 A CA 1.530 53.546 52.037 -0.036 0.000 0.627 74 A CB -0.813 18.148 19.000 -0.065 0.000 0.815 74 A HN 1.005 nan 8.150 nan 0.000 0.443 75 C N -0.687 118.608 119.300 -0.009 0.000 2.399 75 C HA 0.117 4.577 4.460 -0.000 0.000 0.296 75 C C 1.612 176.600 174.990 -0.003 0.000 1.415 75 C CA 0.673 59.691 59.018 0.000 0.000 1.798 75 C CB -1.829 25.917 27.740 0.010 0.000 1.802 75 C HN 0.774 nan 8.230 nan 0.000 0.549 76 I N -3.209 117.356 120.570 -0.008 0.000 3.820 76 I HA 0.285 4.455 4.170 -0.000 0.000 0.323 76 I C -0.384 175.728 176.117 -0.009 0.000 1.482 76 I CA -0.123 61.172 61.300 -0.007 0.000 1.048 76 I CB -0.340 37.655 38.000 -0.009 0.000 1.436 76 I HN -0.073 nan 8.210 nan 0.000 0.575 77 T N 4.551 119.099 114.554 -0.010 0.000 2.891 77 T HA 0.381 4.731 4.350 -0.000 0.000 0.315 77 T C -2.475 172.225 174.700 -0.001 0.000 1.054 77 T CA -1.022 61.072 62.100 -0.009 0.000 0.958 77 T CB 0.633 69.495 68.868 -0.012 0.000 1.008 77 T HN 0.076 nan 8.240 nan 0.000 0.521 78 P HA 0.082 nan 4.420 nan 0.000 0.262 78 P C 1.131 178.434 177.300 0.006 0.000 1.182 78 P CA -0.310 62.792 63.100 0.003 0.000 0.761 78 P CB 0.422 32.122 31.700 -0.000 0.000 0.795 79 I N 1.529 122.110 120.570 0.017 0.000 2.315 79 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 79 I C 1.862 177.974 176.117 -0.008 0.000 1.125 79 I CA 1.698 63.009 61.300 0.019 0.000 1.392 79 I CB -1.445 36.580 38.000 0.042 0.000 1.065 79 I HN 0.336 nan 8.210 nan 0.000 0.424 80 S N 1.843 117.539 115.700 -0.006 0.000 2.389 80 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 80 S C 2.106 176.695 174.600 -0.019 0.000 1.048 80 S CA 1.657 59.850 58.200 -0.013 0.000 1.117 80 S CB -0.703 62.492 63.200 -0.008 0.000 1.020 80 S HN 0.586 nan 8.310 nan 0.000 0.430 81 A N -0.201 122.610 122.820 -0.015 0.000 2.272 81 A HA 0.116 4.436 4.320 -0.000 0.000 0.213 81 A C 1.244 178.814 177.584 -0.024 0.000 1.183 81 A CA 0.936 52.962 52.037 -0.017 0.000 0.719 81 A CB -0.405 18.587 19.000 -0.013 0.000 0.771 81 A HN 0.390 nan 8.150 nan 0.000 0.484 82 L N -1.910 119.293 121.223 -0.033 0.000 3.360 82 L HA 0.306 4.646 4.340 -0.000 0.000 0.303 82 L C -0.062 176.756 176.870 -0.087 0.000 1.218 82 L CA -0.025 54.785 54.840 -0.050 0.000 1.059 82 L CB 0.063 42.098 42.059 -0.039 0.000 1.468 82 L HN 0.191 nan 8.230 nan 0.000 0.614 83 N N 1.616 120.268 118.700 -0.080 0.000 2.419 83 N HA 0.443 5.183 4.740 -0.000 0.000 0.277 83 N C -0.933 174.535 175.510 -0.071 0.000 1.006 83 N CA -0.019 52.970 53.050 -0.100 0.000 0.923 83 N CB 0.976 39.407 38.487 -0.094 0.000 1.140 83 N HN 0.116 nan 8.380 nan 0.000 0.488 84 Q N 4.188 123.942 119.800 -0.075 0.000 2.483 84 Q HA 0.372 4.712 4.340 -0.000 0.000 0.245 84 Q C -2.692 173.276 176.000 -0.053 0.000 0.902 84 Q CA -1.623 54.148 55.803 -0.053 0.000 0.767 84 Q CB 1.158 29.869 28.738 -0.044 0.000 1.341 84 Q HN 0.364 nan 8.270 nan 0.000 0.453 85 P HA -0.104 nan 4.420 nan 0.000 0.266 85 P C 0.708 177.988 177.300 -0.033 0.000 1.162 85 P CA 2.210 65.287 63.100 -0.038 0.000 0.758 85 P CB 0.527 32.210 31.700 -0.028 0.000 0.774 86 G N 2.262 111.043 108.800 -0.031 0.000 4.365 86 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.214 86 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.214 86 G C 0.148 175.031 174.900 -0.028 0.000 1.450 86 G CA 0.188 45.274 45.100 -0.024 0.000 0.937 86 G HN 0.616 nan 8.290 nan 0.000 0.625 87 K N 1.319 121.699 120.400 -0.033 0.000 2.132 87 K HA 0.523 4.843 4.320 -0.000 0.000 0.240 87 K C 0.654 177.219 176.600 -0.059 0.000 1.036 87 K CA 0.134 56.400 56.287 -0.036 0.000 0.888 87 K CB 0.531 33.011 32.500 -0.033 0.000 1.071 87 K HN 0.452 nan 8.250 nan 0.000 0.502 88 K N 0.338 120.703 120.400 -0.058 0.000 2.502 88 K HA 0.469 4.789 4.320 -0.000 0.000 0.256 88 K C -0.181 176.343 176.600 -0.128 0.000 1.053 88 K CA -0.779 55.452 56.287 -0.092 0.000 1.002 88 K CB 0.717 33.194 32.500 -0.038 0.000 1.384 88 K HN 0.328 nan 8.250 nan 0.000 0.537 89 I N 2.382 122.843 120.570 -0.183 0.000 2.428 89 I HA 0.148 4.318 4.170 -0.000 0.000 0.279 89 I C -0.808 175.304 176.117 -0.007 0.000 1.040 89 I CA -0.788 60.411 61.300 -0.169 0.000 1.171 89 I CB 1.439 39.175 38.000 -0.440 0.000 1.312 89 I HN 0.194 nan 8.210 nan 0.000 0.470 90 V N 7.310 127.229 119.914 0.009 0.000 2.614 90 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 90 V C 0.239 176.362 176.094 0.047 0.000 1.049 90 V CA -0.028 62.298 62.300 0.043 0.000 1.038 90 V CB 1.286 33.126 31.823 0.029 0.000 0.980 90 V HN 0.472 nan 8.190 nan 0.000 0.481 91 I N 5.639 126.244 120.570 0.058 0.000 2.529 91 I HA 0.504 4.674 4.170 -0.000 0.000 0.284 91 I C -0.100 176.036 176.117 0.030 0.000 1.088 91 I CA -0.429 60.887 61.300 0.027 0.000 1.062 91 I CB 1.467 39.475 38.000 0.013 0.000 1.218 91 I HN 0.719 nan 8.210 nan 0.000 0.442 92 R N 5.128 125.619 120.500 -0.016 0.000 2.930 92 R HA 0.710 5.050 4.340 -0.000 0.000 0.257 92 R C -2.841 173.358 176.300 -0.168 0.000 1.107 92 R CA -1.997 54.056 56.100 -0.079 0.000 0.999 92 R CB 0.643 30.871 30.300 -0.120 0.000 1.209 92 R HN 0.126 nan 8.270 nan 0.000 0.486 93 P HA 0.110 nan 4.420 nan 0.000 0.277 93 P C -0.532 176.641 177.300 -0.211 0.000 1.276 93 P CA -0.489 62.458 63.100 -0.256 0.000 0.788 93 P CB 0.411 31.897 31.700 -0.355 0.000 1.114 94 L N 1.547 122.674 121.223 -0.161 0.000 2.367 94 L HA 0.243 4.582 4.340 -0.000 0.000 0.275 94 L C -1.977 174.810 176.870 -0.137 0.000 1.129 94 L CA -1.721 53.045 54.840 -0.123 0.000 0.839 94 L CB -0.083 41.907 42.059 -0.114 0.000 1.133 94 L HN 0.218 nan 8.230 nan 0.000 0.453 95 P HA 0.080 nan 4.420 nan 0.000 0.267 95 P C 0.746 177.942 177.300 -0.173 0.000 1.200 95 P CA 0.686 63.637 63.100 -0.249 0.000 0.772 95 P CB 0.928 32.435 31.700 -0.323 0.000 0.855 96 G N 1.125 109.724 108.800 -0.335 0.000 3.206 96 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 96 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 96 G C -0.049 174.833 174.900 -0.029 0.000 1.350 96 G CA -0.023 45.000 45.100 -0.129 0.000 0.836 96 G HN 0.512 nan 8.290 nan 0.000 0.548 97 L N 2.337 123.561 121.223 0.002 0.000 2.452 97 L HA 0.459 4.799 4.340 -0.000 0.000 0.267 97 L C -1.807 175.038 176.870 -0.042 0.000 1.188 97 L CA -1.788 53.051 54.840 -0.001 0.000 0.821 97 L CB -0.057 42.004 42.059 0.004 0.000 1.102 97 L HN 0.076 nan 8.230 nan 0.000 0.470 98 P HA 0.063 nan 4.420 nan 0.000 0.268 98 P C -0.785 176.502 177.300 -0.022 0.000 1.205 98 P CA -0.214 62.873 63.100 -0.023 0.000 0.771 98 P CB 0.688 32.392 31.700 0.007 0.000 0.858 99 V N 4.958 124.851 119.914 -0.035 0.000 2.406 99 V HA 0.129 4.249 4.120 -0.000 0.000 0.272 99 V C 1.586 177.748 176.094 0.112 0.000 1.043 99 V CA 0.161 62.467 62.300 0.011 0.000 0.915 99 V CB 0.739 32.561 31.823 -0.001 0.000 0.988 99 V HN 0.556 nan 8.190 nan 0.000 0.466 100 I N 3.493 124.139 120.570 0.126 0.000 2.270 100 I HA 0.132 4.302 4.170 -0.000 0.000 0.239 100 I C 1.221 177.469 176.117 0.218 0.000 1.080 100 I CA 0.947 62.338 61.300 0.152 0.000 1.383 100 I CB 0.180 38.238 38.000 0.097 0.000 1.097 100 I HN 0.472 nan 8.210 nan 0.000 0.420 101 R N 0.562 121.180 120.500 0.197 0.000 2.536 101 R HA 0.110 4.450 4.340 -0.000 0.000 0.269 101 R C -0.870 175.556 176.300 0.210 0.000 1.113 101 R CA -0.382 55.838 56.100 0.200 0.000 0.948 101 R CB 1.366 31.725 30.300 0.098 0.000 1.237 101 R HN 0.159 nan 8.270 nan 0.000 0.441 102 D N 1.847 122.408 120.400 0.269 0.000 4.435 102 D HA -0.316 4.324 4.640 -0.000 0.000 0.235 102 D C 0.547 177.023 176.300 0.293 0.000 0.580 102 D CA 2.117 56.282 54.000 0.274 0.000 1.063 102 D CB -0.368 40.542 40.800 0.182 0.000 0.562 102 D HN 0.552 nan 8.370 nan 0.000 0.392 103 L N 0.724 122.062 121.223 0.191 0.000 3.141 103 L HA 0.406 4.746 4.340 -0.000 0.000 0.263 103 L C -0.495 176.428 176.870 0.089 0.000 1.312 103 L CA -0.318 54.593 54.840 0.117 0.000 1.012 103 L CB 1.072 43.188 42.059 0.095 0.000 1.408 103 L HN -0.058 nan 8.230 nan 0.000 0.559 104 V N 0.907 120.873 119.914 0.087 0.000 2.398 104 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 104 V C 0.226 176.345 176.094 0.042 0.000 1.014 104 V CA -0.817 61.519 62.300 0.059 0.000 0.838 104 V CB 2.110 33.971 31.823 0.064 0.000 1.018 104 V HN 0.145 nan 8.190 nan 0.000 0.432 105 V N 0.544 120.459 119.914 0.001 0.000 2.686 105 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 105 V C 0.344 176.440 176.094 0.003 0.000 1.057 105 V CA -0.512 61.779 62.300 -0.014 0.000 1.012 105 V CB 1.669 33.456 31.823 -0.061 0.000 1.006 105 V HN 0.784 nan 8.190 nan 0.000 0.477 106 D N 4.413 124.825 120.400 0.020 0.000 2.338 106 D HA 0.121 4.761 4.640 -0.000 0.000 0.255 106 D C 0.518 176.831 176.300 0.021 0.000 1.237 106 D CA -0.241 53.787 54.000 0.046 0.000 0.883 106 D CB 1.129 41.964 40.800 0.057 0.000 1.087 106 D HN 0.584 nan 8.370 nan 0.000 0.485 107 M N 3.638 123.242 119.600 0.007 0.000 2.752 107 M HA 0.090 4.570 4.480 -0.000 0.000 0.216 107 M C 1.652 177.899 176.300 -0.088 0.000 1.261 107 M CA -0.230 54.978 55.300 -0.154 0.000 1.020 107 M CB -0.121 32.238 32.600 -0.401 0.000 1.686 107 M HN 0.455 nan 8.290 nan 0.000 0.447 108 G N 1.133 109.985 108.800 0.087 0.000 2.639 108 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 108 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 108 G C 1.195 176.197 174.900 0.171 0.000 1.267 108 G CA 0.611 45.810 45.100 0.166 0.000 0.801 108 G HN 0.489 nan 8.290 nan 0.000 0.592 109 Q N -0.616 119.263 119.800 0.132 0.000 2.364 109 Q HA 0.001 4.341 4.340 -0.000 0.000 0.209 109 Q C 2.024 178.161 176.000 0.229 0.000 0.977 109 Q CA 0.713 56.594 55.803 0.130 0.000 0.885 109 Q CB -0.208 28.553 28.738 0.038 0.000 0.941 109 Q HN 0.547 nan 8.270 nan 0.000 0.464 110 F N -0.086 119.904 119.950 0.067 0.000 2.022 110 F HA -0.224 4.303 4.527 -0.000 0.000 0.293 110 F C 1.634 177.464 175.800 0.051 0.000 1.142 110 F CA 1.472 59.487 58.000 0.025 0.000 1.177 110 F CB -0.538 38.307 39.000 -0.258 0.000 0.982 110 F HN 0.011 nan 8.300 nan 0.000 0.473 111 Y N 0.413 120.840 120.300 0.211 0.000 2.193 111 Y HA -0.300 4.250 4.550 -0.000 0.000 0.285 111 Y C 2.648 178.619 175.900 0.118 0.000 1.166 111 Y CA 0.718 58.897 58.100 0.132 0.000 1.181 111 Y CB -1.085 37.485 38.460 0.184 0.000 0.976 111 Y HN 0.258 nan 8.280 nan 0.000 0.520 112 A N 0.375 123.347 122.820 0.253 0.000 1.859 112 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 112 A C 2.116 179.751 177.584 0.086 0.000 1.198 112 A CA 1.952 54.079 52.037 0.150 0.000 0.629 112 A CB -0.693 18.377 19.000 0.117 0.000 0.830 112 A HN 0.363 nan 8.150 nan 0.000 0.446 113 Q N -1.708 118.126 119.800 0.058 0.000 2.226 113 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 113 Q C 1.838 177.823 176.000 -0.024 0.000 0.975 113 Q CA 1.532 57.336 55.803 0.001 0.000 0.866 113 Q CB -0.764 27.974 28.738 -0.000 0.000 0.915 113 Q HN 0.826 nan 8.270 nan 0.000 0.440 114 Y N 2.247 122.450 120.300 -0.163 0.000 2.128 114 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 114 Y C 1.881 177.728 175.900 -0.088 0.000 1.154 114 Y CA 1.834 59.838 58.100 -0.159 0.000 1.149 114 Y CB -0.045 38.343 38.460 -0.121 0.000 0.976 114 Y HN 0.205 nan 8.280 nan 0.000 0.505 115 E N -0.188 119.962 120.200 -0.084 0.000 2.072 115 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 115 E C 2.132 178.634 176.600 -0.162 0.000 0.985 115 E CA 1.130 57.439 56.400 -0.151 0.000 0.801 115 E CB -0.161 29.538 29.700 -0.003 0.000 0.750 115 E HN 0.458 nan 8.360 nan 0.000 0.452 116 K N 0.864 121.208 120.400 -0.092 0.000 2.077 116 K HA -0.207 4.113 4.320 -0.000 0.000 0.213 116 K C 2.112 178.630 176.600 -0.136 0.000 1.051 116 K CA 1.734 57.971 56.287 -0.082 0.000 0.929 116 K CB -0.557 31.916 32.500 -0.044 0.000 0.715 116 K HN 0.260 nan 8.250 nan 0.000 0.451 117 I N -0.882 119.578 120.570 -0.183 0.000 3.686 117 I HA 0.054 4.224 4.170 -0.000 0.000 0.308 117 I C -0.908 174.994 176.117 -0.358 0.000 1.254 117 I CA -0.173 61.003 61.300 -0.207 0.000 1.175 117 I CB -0.306 37.603 38.000 -0.151 0.000 1.009 117 I HN -0.068 nan 8.210 nan 0.000 0.459 118 K N -0.208 119.902 120.400 -0.484 0.000 5.393 118 K HA -0.136 4.184 4.320 -0.000 0.000 0.381 118 K C -2.110 173.778 176.600 -1.186 0.000 1.015 118 K CA 0.311 56.049 56.287 -0.914 0.000 1.190 118 K CB -1.428 30.602 32.500 -0.783 0.000 1.752 118 K HN 0.271 nan 8.250 nan 0.000 0.409 119 P HA 0.039 nan 4.420 nan 0.000 0.254 119 P C -0.888 176.026 177.300 -0.642 0.000 1.631 119 P CA 0.313 62.947 63.100 -0.778 0.000 0.861 119 P CB -0.328 30.817 31.700 -0.925 0.000 1.663 120 Y N -3.720 116.025 120.300 -0.925 0.000 2.597 120 Y HA 0.540 5.090 4.550 -0.000 0.000 0.340 120 Y C -0.468 174.899 175.900 -0.889 0.000 1.097 120 Y CA -2.517 55.185 58.100 -0.664 0.000 1.037 120 Y CB 0.198 38.496 38.460 -0.270 0.000 1.305 120 Y HN -0.330 nan 8.280 nan 0.000 0.463 121 L N 2.346 123.565 121.223 -0.007 0.000 2.461 121 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 121 L C -0.895 176.004 176.870 0.048 0.000 1.197 121 L CA 0.222 55.122 54.840 0.100 0.000 0.836 121 L CB 0.309 42.491 42.059 0.204 0.000 1.105 121 L HN 0.686 nan 8.230 nan 0.000 0.477 122 L N 4.755 125.989 121.223 0.019 0.000 2.485 122 L HA 0.406 4.746 4.340 -0.000 0.000 0.260 122 L C -0.969 175.910 176.870 0.016 0.000 0.998 122 L CA -0.419 54.435 54.840 0.024 0.000 0.883 122 L CB 1.231 43.288 42.059 -0.003 0.000 1.196 122 L HN 0.630 nan 8.230 nan 0.000 0.443 123 N N 0.821 119.533 118.700 0.021 0.000 2.407 123 N HA 0.179 4.919 4.740 -0.000 0.000 0.277 123 N C 0.786 176.315 175.510 0.031 0.000 0.995 123 N CA -0.655 52.405 53.050 0.017 0.000 0.903 123 N CB 1.151 39.646 38.487 0.012 0.000 1.218 123 N HN 0.488 nan 8.380 nan 0.000 0.487 124 N N 3.269 121.984 118.700 0.025 0.000 2.609 124 N HA 0.035 4.775 4.740 -0.000 0.000 0.190 124 N C 1.213 176.742 175.510 0.031 0.000 1.157 124 N CA 0.877 53.942 53.050 0.024 0.000 0.918 124 N CB -0.152 38.346 38.487 0.018 0.000 0.978 124 N HN 0.781 nan 8.380 nan 0.000 0.448 125 G N -0.865 107.965 108.800 0.050 0.000 2.189 125 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.267 125 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.267 125 G C -0.128 174.798 174.900 0.043 0.000 0.975 125 G CA 0.485 45.618 45.100 0.055 0.000 0.644 125 G HN 0.755 nan 8.290 nan 0.000 0.537 126 Q N 0.717 120.539 119.800 0.037 0.000 2.311 126 Q HA 0.378 4.718 4.340 -0.000 0.000 0.272 126 Q C 0.468 176.489 176.000 0.035 0.000 1.012 126 Q CA 0.181 56.001 55.803 0.028 0.000 0.891 126 Q CB 0.087 28.838 28.738 0.023 0.000 1.201 126 Q HN 0.439 nan 8.270 nan 0.000 0.391 127 N N 2.454 121.169 118.700 0.025 0.000 2.725 127 N HA -0.106 4.634 4.740 -0.000 0.000 0.256 127 N C -2.592 172.934 175.510 0.028 0.000 1.087 127 N CA 0.338 53.402 53.050 0.024 0.000 0.690 127 N CB -1.364 37.140 38.487 0.028 0.000 0.891 127 N HN 0.549 nan 8.380 nan 0.000 0.553 128 P HA 0.251 nan 4.420 nan 0.000 0.269 128 P C -2.008 175.272 177.300 -0.033 0.000 1.217 128 P CA -0.348 62.746 63.100 -0.009 0.000 0.783 128 P CB 0.281 31.970 31.700 -0.019 0.000 0.898 129 P HA 0.321 nan 4.420 nan 0.000 0.287 129 P C -0.018 177.228 177.300 -0.091 0.000 1.279 129 P CA -0.564 62.474 63.100 -0.103 0.000 0.867 129 P CB 1.045 32.615 31.700 -0.216 0.000 1.127 130 A N 1.667 124.448 122.820 -0.064 0.000 1.841 130 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 130 A C 1.717 179.264 177.584 -0.062 0.000 1.195 130 A CA 1.378 53.385 52.037 -0.051 0.000 0.611 130 A CB -0.475 18.504 19.000 -0.034 0.000 0.835 130 A HN 0.511 nan 8.150 nan 0.000 0.443 131 R N -0.845 119.615 120.500 -0.067 0.000 1.792 131 R HA 0.216 4.556 4.340 -0.000 0.000 0.139 131 R C 0.366 176.605 176.300 -0.102 0.000 2.091 131 R CA 0.182 56.242 56.100 -0.066 0.000 1.697 131 R CB -0.416 29.858 30.300 -0.043 0.000 1.340 131 R HN 0.623 nan 8.270 nan 0.000 0.481 132 E N 1.758 121.907 120.200 -0.085 0.000 2.284 132 E HA 0.189 4.539 4.350 -0.000 0.000 0.255 132 E C -0.766 175.763 176.600 -0.120 0.000 1.052 132 E CA -0.549 55.791 56.400 -0.100 0.000 0.904 132 E CB 0.530 30.215 29.700 -0.025 0.000 1.217 132 E HN 0.233 nan 8.360 nan 0.000 0.438 133 H N -0.197 118.867 119.070 -0.009 0.000 2.652 133 H HA 0.153 4.709 4.556 -0.000 0.000 0.349 133 H C -0.273 175.048 175.328 -0.012 0.000 1.099 133 H CA -0.545 55.498 56.048 -0.008 0.000 1.417 133 H CB 0.822 30.580 29.762 -0.007 0.000 1.457 133 H HN 0.278 nan 8.280 nan 0.000 0.568 134 L N 3.215 124.515 121.223 0.129 0.000 2.638 134 L HA 0.040 4.380 4.340 -0.000 0.000 0.273 134 L C -0.314 176.584 176.870 0.048 0.000 1.147 134 L CA 0.463 55.341 54.840 0.063 0.000 0.941 134 L CB -0.038 42.051 42.059 0.050 0.000 1.251 134 L HN 0.673 nan 8.230 nan 0.000 0.479 135 Q N 5.314 125.130 119.800 0.027 0.000 2.786 135 Q HA 0.366 4.706 4.340 -0.000 0.000 0.240 135 Q C -1.236 174.760 176.000 -0.006 0.000 0.928 135 Q CA -0.522 55.284 55.803 0.004 0.000 0.721 135 Q CB 0.839 29.574 28.738 -0.005 0.000 1.318 135 Q HN 0.666 nan 8.270 nan 0.000 0.474 136 M N 4.172 123.768 119.600 -0.006 0.000 2.238 136 M HA 0.122 4.602 4.480 -0.000 0.000 0.350 136 M C -1.673 174.620 176.300 -0.012 0.000 1.321 136 M CA -1.817 53.479 55.300 -0.007 0.000 1.097 136 M CB 0.167 32.764 32.600 -0.005 0.000 1.713 136 M HN 0.404 nan 8.290 nan 0.000 0.455 137 P HA -0.247 nan 4.420 nan 0.000 0.219 137 P C 1.211 178.505 177.300 -0.009 0.000 1.151 137 P CA 1.500 64.594 63.100 -0.010 0.000 0.850 137 P CB 0.075 31.772 31.700 -0.005 0.000 0.784 138 E N -0.548 119.648 120.200 -0.007 0.000 2.110 138 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 138 E C 1.921 178.514 176.600 -0.011 0.000 0.988 138 E CA 1.135 57.532 56.400 -0.005 0.000 0.804 138 E CB -0.183 29.515 29.700 -0.004 0.000 0.745 138 E HN 0.331 nan 8.360 nan 0.000 0.458 139 Q N -0.190 119.599 119.800 -0.018 0.000 2.033 139 Q HA -0.060 4.280 4.340 -0.000 0.000 0.196 139 Q C 2.381 178.357 176.000 -0.039 0.000 0.970 139 Q CA 0.603 56.388 55.803 -0.030 0.000 0.828 139 Q CB -0.192 28.526 28.738 -0.033 0.000 0.895 139 Q HN 0.040 nan 8.270 nan 0.000 0.440 140 R N 1.634 122.109 120.500 -0.041 0.000 2.170 140 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 140 R C 1.498 177.778 176.300 -0.032 0.000 1.145 140 R CA 1.421 57.488 56.100 -0.055 0.000 0.984 140 R CB -0.163 30.101 30.300 -0.059 0.000 0.869 140 R HN 0.408 nan 8.270 nan 0.000 0.455 141 E N 0.059 120.253 120.200 -0.011 0.000 2.209 141 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 141 E C 1.745 178.359 176.600 0.023 0.000 0.993 141 E CA 1.152 57.561 56.400 0.014 0.000 0.819 141 E CB 0.050 29.759 29.700 0.015 0.000 0.745 141 E HN 0.363 nan 8.360 nan 0.000 0.477 142 K N 0.055 120.454 120.400 -0.001 0.000 2.360 142 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 142 K C 1.457 178.048 176.600 -0.014 0.000 1.046 142 K CA 0.559 56.842 56.287 -0.007 0.000 0.945 142 K CB 0.107 32.580 32.500 -0.046 0.000 0.750 142 K HN 0.032 nan 8.250 nan 0.000 0.464 143 L N 1.072 122.292 121.223 -0.005 0.000 2.492 143 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 143 L C 0.076 177.064 176.870 0.196 0.000 1.132 143 L CA 0.934 55.796 54.840 0.037 0.000 0.850 143 L CB -0.368 41.679 42.059 -0.020 0.000 0.966 143 L HN 0.023 nan 8.230 nan 0.000 0.454 144 D N 0.636 121.136 120.400 0.167 0.000 2.458 144 D HA 0.316 4.956 4.640 -0.000 0.000 0.243 144 D C 1.340 177.661 176.300 0.036 0.000 1.146 144 D CA 1.169 55.256 54.000 0.145 0.000 0.877 144 D CB 0.892 41.757 40.800 0.107 0.000 1.176 144 D HN 0.261 nan 8.370 nan 0.000 0.461 145 G N 1.597 110.352 108.800 -0.074 0.000 2.141 145 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 145 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 145 G C 0.707 175.578 174.900 -0.049 0.000 0.982 145 G CA 0.343 45.401 45.100 -0.070 0.000 0.662 145 G HN 0.508 nan 8.290 nan 0.000 0.527 146 L N -2.077 119.113 121.223 -0.056 0.000 2.746 146 L HA 0.215 4.555 4.340 -0.000 0.000 0.230 146 L C 2.130 178.990 176.870 -0.016 0.000 1.034 146 L CA 0.623 55.458 54.840 -0.009 0.000 0.922 146 L CB -0.415 41.656 42.059 0.020 0.000 1.496 146 L HN 0.300 nan 8.230 nan 0.000 0.498 147 Y N 0.171 120.433 120.300 -0.062 0.000 2.546 147 Y HA 0.181 4.731 4.550 -0.000 0.000 0.287 147 Y C 1.748 177.638 175.900 -0.017 0.000 1.158 147 Y CA 0.267 58.332 58.100 -0.058 0.000 1.307 147 Y CB -0.505 37.907 38.460 -0.081 0.000 1.036 147 Y HN 0.050 nan 8.280 nan 0.000 0.532 148 E N 0.529 120.416 120.200 -0.522 0.000 2.285 148 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 148 E C 0.909 177.415 176.600 -0.158 0.000 0.997 148 E CA 0.415 56.572 56.400 -0.404 0.000 0.845 148 E CB -0.271 29.164 29.700 -0.442 0.000 0.782 148 E HN 0.470 nan 8.360 nan 0.000 0.491 149 C N 1.193 120.435 119.300 -0.096 0.000 2.550 149 C HA -0.050 4.410 4.460 -0.000 0.000 0.406 149 C C 1.648 176.624 174.990 -0.024 0.000 1.366 149 C CA 0.059 59.051 59.018 -0.044 0.000 1.712 149 C CB -0.516 27.218 27.740 -0.010 0.000 2.613 149 C HN 0.596 nan 8.230 nan 0.000 0.608 150 I N 3.262 123.822 120.570 -0.017 0.000 4.025 150 I HA 0.316 4.486 4.170 -0.000 0.000 0.336 150 I C 0.471 176.597 176.117 0.014 0.000 1.390 150 I CA -0.233 61.065 61.300 -0.004 0.000 1.099 150 I CB -0.403 37.589 38.000 -0.013 0.000 1.049 150 I HN 0.722 nan 8.210 nan 0.000 0.394 151 L N 1.679 122.923 121.223 0.035 0.000 3.713 151 L HA -0.249 4.091 4.340 -0.000 0.000 0.499 151 L C 1.392 178.283 176.870 0.034 0.000 1.281 151 L CA 0.274 55.199 54.840 0.142 0.000 0.796 151 L CB -2.070 40.067 42.059 0.130 0.000 1.535 151 L HN 0.820 nan 8.230 nan 0.000 0.851 152 C N -1.718 117.545 119.300 -0.062 0.000 2.696 152 C HA 0.672 5.132 4.460 -0.000 0.000 0.264 152 C C 1.994 176.784 174.990 -0.333 0.000 1.288 152 C CA 0.134 59.064 59.018 -0.146 0.000 1.717 152 C CB -0.024 27.660 27.740 -0.094 0.000 1.893 152 C HN 1.617 nan 8.230 nan 0.000 0.577 153 A N -0.758 121.733 122.820 -0.548 0.000 2.832 153 A HA -0.263 4.057 4.320 -0.000 0.000 0.280 153 A C 1.289 178.606 177.584 -0.445 0.000 1.464 153 A CA 0.982 52.439 52.037 -0.967 0.000 0.804 153 A CB -2.542 15.584 19.000 -1.456 0.000 1.020 153 A HN 0.825 nan 8.150 nan 0.000 0.563 154 C N -1.237 117.917 119.300 -0.244 0.000 2.543 154 C HA -0.100 4.360 4.460 -0.000 0.000 0.281 154 C C 2.976 177.892 174.990 -0.123 0.000 1.276 154 C CA 1.306 60.233 59.018 -0.152 0.000 1.700 154 C CB -1.375 26.302 27.740 -0.105 0.000 2.093 154 C HN 1.237 nan 8.230 nan 0.000 0.488 155 C N 0.518 119.748 119.300 -0.117 0.000 2.418 155 C HA -0.103 4.357 4.460 -0.000 0.000 0.280 155 C C 2.822 177.700 174.990 -0.185 0.000 1.223 155 C CA 1.562 60.506 59.018 -0.122 0.000 1.736 155 C CB -1.656 26.019 27.740 -0.108 0.000 2.056 155 C HN 0.562 nan 8.230 nan 0.000 0.459 156 S N 0.878 116.419 115.700 -0.265 0.000 2.380 156 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 156 S C 1.842 176.217 174.600 -0.376 0.000 1.043 156 S CA 2.268 60.115 58.200 -0.589 0.000 1.038 156 S CB -0.976 61.700 63.200 -0.873 0.000 0.872 156 S HN 0.795 nan 8.310 nan 0.000 0.456 157 T N 1.377 115.844 114.554 -0.144 0.000 3.098 157 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 157 T C 1.134 176.009 174.700 0.292 0.000 1.145 157 T CA 0.847 63.027 62.100 0.133 0.000 1.092 157 T CB -0.152 68.717 68.868 0.002 0.000 0.908 157 T HN 0.324 nan 8.240 nan 0.000 0.526 158 S N -0.135 115.598 115.700 0.055 0.000 2.663 158 S HA 0.253 4.723 4.470 -0.000 0.000 0.243 158 S C 0.264 174.685 174.600 -0.299 0.000 1.009 158 S CA -0.659 57.571 58.200 0.049 0.000 0.988 158 S CB 0.237 63.436 63.200 -0.001 0.000 0.896 158 S HN 0.537 nan 8.310 nan 0.000 0.502 159 C N 3.554 122.514 119.300 -0.566 0.000 2.293 159 C HA 0.514 4.974 4.460 -0.000 0.000 0.323 159 C C -1.803 172.395 174.990 -1.320 0.000 1.240 159 C CA -2.179 56.414 59.018 -0.709 0.000 1.497 159 C CB 0.595 28.150 27.740 -0.308 0.000 2.171 159 C HN 0.221 nan 8.230 nan 0.000 0.465 160 P HA -0.132 nan 4.420 nan 0.000 0.216 160 P C 1.762 178.359 177.300 -1.172 0.000 1.154 160 P CA 1.682 63.880 63.100 -1.503 0.000 0.865 160 P CB 0.171 31.462 31.700 -0.683 0.000 0.789 161 S N -2.109 113.205 115.700 -0.643 0.000 2.440 161 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 161 S C 1.521 176.077 174.600 -0.073 0.000 1.010 161 S CA 0.844 58.803 58.200 -0.401 0.000 0.972 161 S CB -0.922 61.877 63.200 -0.668 0.000 0.774 161 S HN 0.114 nan 8.310 nan 0.000 0.501 162 F N 0.763 120.567 119.950 -0.243 0.000 2.219 162 F HA 0.075 4.602 4.527 -0.000 0.000 0.294 162 F C 1.598 177.384 175.800 -0.024 0.000 1.086 162 F CA 0.597 58.599 58.000 0.003 0.000 1.330 162 F CB -0.295 38.668 39.000 -0.061 0.000 1.047 162 F HN 0.226 nan 8.300 nan 0.000 0.495 163 W N -0.061 121.104 121.300 -0.224 0.000 2.342 163 W HA -0.204 4.456 4.660 -0.000 0.000 0.297 163 W C 2.154 178.614 176.519 -0.099 0.000 1.213 163 W CA 0.776 57.911 57.345 -0.349 0.000 1.251 163 W CB -1.914 27.110 29.460 -0.728 0.000 1.136 163 W HN 0.235 nan 8.180 nan 0.000 0.526 164 W N -0.389 121.031 121.300 0.200 0.000 2.476 164 W HA -0.029 4.631 4.660 -0.000 0.000 0.281 164 W C 0.691 177.241 176.519 0.051 0.000 1.230 164 W CA 0.309 57.723 57.345 0.114 0.000 1.287 164 W CB -0.444 29.077 29.460 0.101 0.000 1.108 164 W HN -0.278 nan 8.180 nan 0.000 0.567 165 N N -0.179 118.656 118.700 0.225 0.000 2.703 165 N HA 0.124 4.864 4.740 -0.000 0.000 0.283 165 N C -2.477 173.007 175.510 -0.043 0.000 1.851 165 N CA -0.853 52.264 53.050 0.112 0.000 0.826 165 N CB 0.932 39.546 38.487 0.211 0.000 1.239 165 N HN -0.158 nan 8.380 nan 0.000 0.495 166 P HA -0.164 nan 4.420 nan 0.000 0.216 166 P C 1.037 178.149 177.300 -0.313 0.000 1.153 166 P CA 1.506 64.209 63.100 -0.661 0.000 0.858 166 P CB 0.267 31.652 31.700 -0.525 0.000 0.789 167 D N -0.843 119.468 120.400 -0.148 0.000 2.249 167 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 167 D C 1.476 177.751 176.300 -0.042 0.000 0.962 167 D CA 1.176 55.132 54.000 -0.074 0.000 0.860 167 D CB -0.520 40.242 40.800 -0.063 0.000 0.955 167 D HN 0.210 nan 8.370 nan 0.000 0.505 168 K N -0.815 119.563 120.400 -0.037 0.000 2.161 168 K HA 0.102 4.422 4.320 -0.000 0.000 0.205 168 K C 0.465 177.191 176.600 0.210 0.000 1.035 168 K CA -0.367 55.913 56.287 -0.012 0.000 0.970 168 K CB 0.014 32.325 32.500 -0.315 0.000 0.866 168 K HN 0.044 nan 8.250 nan 0.000 0.461 169 F N 2.624 122.649 119.950 0.125 0.000 2.538 169 F HA 0.005 4.532 4.527 -0.000 0.000 0.371 169 F C 1.172 177.074 175.800 0.170 0.000 1.087 169 F CA -0.676 57.434 58.000 0.183 0.000 1.250 169 F CB 0.413 39.526 39.000 0.187 0.000 1.110 169 F HN -0.042 nan 8.300 nan 0.000 0.570 170 I N 4.352 124.722 120.570 -0.332 0.000 2.394 170 I HA 0.010 4.180 4.170 -0.000 0.000 0.251 170 I C 1.412 177.163 176.117 -0.611 0.000 1.136 170 I CA 1.619 62.694 61.300 -0.374 0.000 1.425 170 I CB -1.802 36.051 38.000 -0.246 0.000 1.079 170 I HN 0.814 nan 8.210 nan 0.000 0.425 171 G N 0.677 108.552 108.800 -1.541 0.000 2.699 171 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 171 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 171 G C -2.054 172.478 174.900 -0.613 0.000 1.301 171 G CA -0.342 44.124 45.100 -1.056 0.000 0.816 171 G HN -0.002 nan 8.290 nan 0.000 0.595 172 P HA -0.041 nan 4.420 nan 0.000 0.215 172 P C 2.197 179.398 177.300 -0.164 0.000 1.157 172 P CA 2.986 65.969 63.100 -0.196 0.000 0.868 172 P CB 0.011 31.619 31.700 -0.153 0.000 0.788 173 A N -0.377 122.335 122.820 -0.180 0.000 1.930 173 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 173 A C 2.467 179.982 177.584 -0.115 0.000 1.175 173 A CA 1.923 53.890 52.037 -0.117 0.000 0.627 173 A CB -1.774 17.187 19.000 -0.066 0.000 0.815 173 A HN 0.299 nan 8.150 nan 0.000 0.443 174 G N -0.444 108.245 108.800 -0.186 0.000 2.408 174 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.215 174 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.215 174 G C 1.492 176.356 174.900 -0.060 0.000 1.156 174 G CA 0.724 45.772 45.100 -0.086 0.000 0.793 174 G HN 0.397 nan 8.290 nan 0.000 0.535 175 L N -0.278 120.875 121.223 -0.117 0.000 2.191 175 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 175 L C 2.690 179.563 176.870 0.005 0.000 1.103 175 L CA 0.340 55.138 54.840 -0.071 0.000 0.769 175 L CB -0.272 41.719 42.059 -0.114 0.000 0.908 175 L HN 0.192 nan 8.230 nan 0.000 0.438 176 L N -0.247 120.979 121.223 0.004 0.000 2.109 176 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 176 L C 2.661 179.597 176.870 0.109 0.000 1.086 176 L CA 1.550 56.425 54.840 0.059 0.000 0.760 176 L CB -0.366 41.706 42.059 0.022 0.000 0.910 176 L HN 0.143 nan 8.230 nan 0.000 0.437 177 A N -0.724 122.161 122.820 0.108 0.000 1.898 177 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 177 A C 2.433 180.123 177.584 0.177 0.000 1.181 177 A CA 1.498 53.635 52.037 0.168 0.000 0.620 177 A CB -1.003 18.149 19.000 0.253 0.000 0.819 177 A HN 0.485 nan 8.150 nan 0.000 0.442 178 A N -1.233 121.655 122.820 0.113 0.000 1.865 178 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 178 A C 2.159 179.851 177.584 0.181 0.000 1.191 178 A CA 1.826 53.927 52.037 0.108 0.000 0.623 178 A CB -0.990 18.040 19.000 0.049 0.000 0.826 178 A HN 0.674 nan 8.150 nan 0.000 0.444 179 Y N 0.600 120.917 120.300 0.029 0.000 2.315 179 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 179 Y C 2.486 178.394 175.900 0.014 0.000 1.154 179 Y CA 1.711 59.827 58.100 0.028 0.000 1.229 179 Y CB -0.380 38.089 38.460 0.015 0.000 0.980 179 Y HN 0.368 nan 8.280 nan 0.000 0.540 180 R N -0.760 119.716 120.500 -0.040 0.000 2.105 180 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 180 R C 1.398 177.457 176.300 -0.403 0.000 1.135 180 R CA 1.987 57.934 56.100 -0.256 0.000 0.967 180 R CB -0.620 29.514 30.300 -0.275 0.000 0.861 180 R HN 0.399 nan 8.270 nan 0.000 0.442 181 F N -0.104 119.780 119.950 -0.109 0.000 2.746 181 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 181 F C 1.843 177.571 175.800 -0.119 0.000 1.113 181 F CA -0.041 57.892 58.000 -0.111 0.000 1.367 181 F CB 0.202 39.136 39.000 -0.109 0.000 1.111 181 F HN -0.075 nan 8.300 nan 0.000 0.590 182 L N 0.498 121.729 121.223 0.014 0.000 2.109 182 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 182 L C 1.898 178.702 176.870 -0.109 0.000 1.086 182 L CA 1.069 55.902 54.840 -0.011 0.000 0.760 182 L CB -0.386 41.714 42.059 0.069 0.000 0.910 182 L HN 0.212 nan 8.230 nan 0.000 0.437 183 I N -3.687 116.712 120.570 -0.285 0.000 3.884 183 I HA 0.215 4.385 4.170 -0.000 0.000 0.330 183 I C -0.124 175.876 176.117 -0.195 0.000 1.451 183 I CA -0.296 60.844 61.300 -0.268 0.000 1.165 183 I CB -0.154 37.584 38.000 -0.437 0.000 1.097 183 I HN -0.033 nan 8.210 nan 0.000 0.404 184 D N 1.595 121.905 120.400 -0.150 0.000 2.313 184 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 184 D C 1.008 177.255 176.300 -0.088 0.000 1.142 184 D CA 0.048 53.969 54.000 -0.133 0.000 0.847 184 D CB 1.963 42.679 40.800 -0.140 0.000 1.082 184 D HN 0.116 nan 8.370 nan 0.000 0.480 185 S N 3.549 119.197 115.700 -0.087 0.000 2.400 185 S HA -0.245 4.225 4.470 -0.000 0.000 0.234 185 S C 1.632 176.181 174.600 -0.085 0.000 1.049 185 S CA 1.323 59.481 58.200 -0.069 0.000 1.039 185 S CB -0.004 63.162 63.200 -0.057 0.000 0.856 185 S HN 0.597 nan 8.310 nan 0.000 0.465 186 R N 0.808 121.231 120.500 -0.127 0.000 2.276 186 R HA 0.138 4.478 4.340 -0.000 0.000 0.203 186 R C 0.103 176.319 176.300 -0.140 0.000 1.017 186 R CA 0.458 56.424 56.100 -0.223 0.000 1.010 186 R CB -0.171 29.919 30.300 -0.351 0.000 0.900 186 R HN 0.296 nan 8.270 nan 0.000 0.469 187 D N 0.552 120.924 120.400 -0.046 0.000 2.280 187 D HA 0.024 4.664 4.640 -0.000 0.000 0.243 187 D C 0.656 176.953 176.300 -0.005 0.000 1.129 187 D CA -0.100 53.905 54.000 0.009 0.000 0.848 187 D CB 1.218 42.073 40.800 0.092 0.000 1.107 187 D HN 0.064 nan 8.370 nan 0.000 0.471 188 T N 0.304 114.855 114.554 -0.005 0.000 3.105 188 T HA 0.147 4.497 4.350 -0.000 0.000 0.253 188 T C 0.539 175.241 174.700 0.003 0.000 1.047 188 T CA -0.258 61.842 62.100 -0.001 0.000 0.944 188 T CB 0.197 69.066 68.868 0.002 0.000 1.016 188 T HN 0.221 nan 8.240 nan 0.000 0.544 189 E N 1.283 121.485 120.200 0.002 0.000 2.585 189 E HA 0.192 4.542 4.350 -0.000 0.000 0.206 189 E C 1.134 177.736 176.600 0.002 0.000 1.007 189 E CA -0.059 56.340 56.400 -0.000 0.000 1.028 189 E CB 0.215 29.909 29.700 -0.010 0.000 1.087 189 E HN 0.483 nan 8.360 nan 0.000 0.455 190 T N 1.030 115.589 114.554 0.009 0.000 2.653 190 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 190 T C 1.274 175.987 174.700 0.022 0.000 1.035 190 T CA 1.530 63.641 62.100 0.018 0.000 1.154 190 T CB 0.024 68.903 68.868 0.018 0.000 0.862 190 T HN 0.208 nan 8.240 nan 0.000 0.441 191 D N 0.553 120.964 120.400 0.019 0.000 2.117 191 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 191 D C 2.412 178.724 176.300 0.021 0.000 0.982 191 D CA 1.013 55.026 54.000 0.023 0.000 0.828 191 D CB -0.365 40.446 40.800 0.020 0.000 0.967 191 D HN 0.313 nan 8.370 nan 0.000 0.464 192 S N 0.259 115.967 115.700 0.013 0.000 2.368 192 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 192 S C 1.925 176.529 174.600 0.005 0.000 1.030 192 S CA 0.920 59.125 58.200 0.009 0.000 0.999 192 S CB 0.084 63.285 63.200 0.002 0.000 0.844 192 S HN 0.167 nan 8.310 nan 0.000 0.459 193 R N 0.267 120.767 120.500 -0.000 0.000 2.092 193 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 193 R C 2.317 178.627 176.300 0.016 0.000 1.119 193 R CA 1.243 57.340 56.100 -0.007 0.000 0.970 193 R CB -0.389 29.905 30.300 -0.010 0.000 0.864 193 R HN 0.400 nan 8.270 nan 0.000 0.440 194 L N 0.608 121.850 121.223 0.032 0.000 2.056 194 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 194 L C 1.642 178.545 176.870 0.054 0.000 1.078 194 L CA 1.112 55.981 54.840 0.049 0.000 0.749 194 L CB -0.355 41.736 42.059 0.054 0.000 0.901 194 L HN 0.167 nan 8.230 nan 0.000 0.433 195 D N 0.059 120.486 120.400 0.045 0.000 2.144 195 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 195 D C 2.054 178.385 176.300 0.051 0.000 0.978 195 D CA 1.446 55.475 54.000 0.048 0.000 0.833 195 D CB -0.215 40.607 40.800 0.036 0.000 0.961 195 D HN 0.343 nan 8.370 nan 0.000 0.470 196 G N 0.147 108.969 108.800 0.037 0.000 2.559 196 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 196 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 196 G C 1.389 176.318 174.900 0.048 0.000 1.126 196 G CA 0.179 45.299 45.100 0.033 0.000 0.778 196 G HN 0.272 nan 8.290 nan 0.000 0.543 197 L N 0.361 121.620 121.223 0.060 0.000 2.808 197 L HA 0.209 4.549 4.340 -0.000 0.000 0.246 197 L C 1.548 178.497 176.870 0.133 0.000 1.153 197 L CA -0.084 54.801 54.840 0.075 0.000 0.956 197 L CB 0.779 42.862 42.059 0.041 0.000 1.270 197 L HN -0.023 nan 8.230 nan 0.000 0.528 198 S N 0.037 115.823 115.700 0.143 0.000 2.754 198 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 198 S C 0.527 175.246 174.600 0.198 0.000 0.951 198 S CA -0.207 58.113 58.200 0.200 0.000 0.954 198 S CB -0.705 62.580 63.200 0.142 0.000 0.780 198 S HN 0.469 nan 8.310 nan 0.000 0.509 199 D N 1.023 121.543 120.400 0.200 0.000 2.433 199 D HA 0.326 4.966 4.640 -0.000 0.000 0.255 199 D C 1.124 177.557 176.300 0.222 0.000 1.226 199 D CA -0.423 53.690 54.000 0.188 0.000 1.015 199 D CB 0.966 41.890 40.800 0.207 0.000 1.091 199 D HN 0.043 nan 8.370 nan 0.000 0.527 200 A N -0.773 122.124 122.820 0.129 0.000 2.119 200 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 200 A C 1.573 179.055 177.584 -0.168 0.000 1.153 200 A CA 0.666 52.669 52.037 -0.057 0.000 0.692 200 A CB -0.597 18.255 19.000 -0.247 0.000 0.799 200 A HN 0.493 nan 8.150 nan 0.000 0.458 201 F N -1.231 118.836 119.950 0.196 0.000 2.480 201 F HA 0.063 4.590 4.527 0.000 0.000 0.280 201 F C 2.598 178.570 175.800 0.286 0.000 1.002 201 F CA 0.842 58.968 58.000 0.209 0.000 1.325 201 F CB -0.629 38.474 39.000 0.172 0.000 1.134 201 F HN 0.048 nan 8.300 nan 0.000 0.646 202 S N 0.607 116.557 115.700 0.417 0.000 2.412 202 S HA -0.236 4.234 4.470 -0.000 0.000 0.246 202 S C 1.989 176.764 174.600 0.293 0.000 1.073 202 S CA 2.210 60.582 58.200 0.286 0.000 1.186 202 S CB -0.762 62.538 63.200 0.167 0.000 1.084 202 S HN 0.134 nan 8.310 nan 0.000 0.434 203 V N -0.547 119.459 119.914 0.153 0.000 2.690 203 V HA 0.172 4.292 4.120 -0.000 0.000 0.240 203 V C 1.349 177.396 176.094 -0.079 0.000 1.078 203 V CA 0.704 62.996 62.300 -0.013 0.000 1.102 203 V CB -0.672 30.934 31.823 -0.362 0.000 0.800 203 V HN 0.437 nan 8.190 nan 0.000 0.479 204 F N 0.911 120.920 119.950 0.099 0.000 2.753 204 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 204 F C 2.055 177.802 175.800 -0.087 0.000 1.265 204 F CA 0.444 58.449 58.000 0.008 0.000 1.453 204 F CB -0.230 38.758 39.000 -0.022 0.000 1.118 204 F HN 0.033 nan 8.300 nan 0.000 0.579 205 R N -0.572 119.826 120.500 -0.170 0.000 2.280 205 R HA 0.069 4.409 4.340 -0.000 0.000 0.195 205 R C 0.540 176.327 176.300 -0.856 0.000 0.935 205 R CA -0.006 55.774 56.100 -0.533 0.000 1.033 205 R CB -1.017 28.772 30.300 -0.852 0.000 0.964 205 R HN 0.267 nan 8.270 nan 0.000 0.489 206 C N 2.198 121.163 119.300 -0.558 0.000 2.651 206 C HA 0.104 4.564 4.460 -0.000 0.000 0.410 206 C C 1.060 175.999 174.990 -0.085 0.000 1.372 206 C CA -0.140 58.677 59.018 -0.335 0.000 1.707 206 C CB -0.855 26.853 27.740 -0.053 0.000 2.501 206 C HN 0.543 nan 8.230 nan 0.000 0.598 207 H N 2.836 121.833 119.070 -0.122 0.000 2.528 207 H HA 0.165 4.721 4.556 -0.000 0.000 0.282 207 H C 1.074 176.371 175.328 -0.052 0.000 1.097 207 H CA 0.118 56.124 56.048 -0.070 0.000 1.121 207 H CB 0.235 29.959 29.762 -0.063 0.000 1.590 207 H HN 0.831 nan 8.280 nan 0.000 0.553 208 S N 0.674 116.397 115.700 0.039 0.000 3.783 208 S HA -0.174 4.296 4.470 -0.000 0.000 0.360 208 S C 1.224 175.823 174.600 -0.002 0.000 1.006 208 S CA 0.240 58.444 58.200 0.005 0.000 1.115 208 S CB -1.651 61.555 63.200 0.010 0.000 0.893 208 S HN 0.468 nan 8.310 nan 0.000 0.475 209 I N 0.079 120.637 120.570 -0.020 0.000 2.406 209 I HA -0.037 4.133 4.170 -0.000 0.000 0.249 209 I C 1.834 177.927 176.117 -0.040 0.000 1.122 209 I CA 1.422 62.704 61.300 -0.029 0.000 1.431 209 I CB -0.127 37.834 38.000 -0.065 0.000 1.087 209 I HN 0.549 nan 8.210 nan 0.000 0.424 210 M N -0.902 118.666 119.600 -0.053 0.000 2.976 210 M HA -0.296 4.184 4.480 -0.000 0.000 0.206 210 M C 0.757 177.024 176.300 -0.056 0.000 0.591 210 M CA 0.589 55.858 55.300 -0.052 0.000 0.777 210 M CB -2.154 30.423 32.600 -0.038 0.000 2.782 210 M HN 0.343 nan 8.290 nan 0.000 0.331 211 N N 0.431 119.089 118.700 -0.071 0.000 2.289 211 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 211 N C 1.771 177.240 175.510 -0.067 0.000 1.016 211 N CA 1.589 54.601 53.050 -0.064 0.000 0.872 211 N CB -0.138 38.301 38.487 -0.081 0.000 0.973 211 N HN 0.838 nan 8.380 nan 0.000 0.433 212 C N -0.056 119.194 119.300 -0.083 0.000 2.413 212 C HA -0.053 4.407 4.460 -0.000 0.000 0.278 212 C C 2.661 177.612 174.990 -0.065 0.000 1.224 212 C CA 0.150 59.119 59.018 -0.082 0.000 1.732 212 C CB -1.298 26.388 27.740 -0.089 0.000 2.050 212 C HN 0.134 nan 8.230 nan 0.000 0.463 213 V N 2.044 121.922 119.914 -0.060 0.000 2.287 213 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 213 V C 3.023 179.091 176.094 -0.044 0.000 1.053 213 V CA 2.549 64.818 62.300 -0.052 0.000 1.027 213 V CB -1.648 30.146 31.823 -0.049 0.000 0.646 213 V HN 0.757 nan 8.190 nan 0.000 0.447 214 S N 0.701 116.377 115.700 -0.040 0.000 2.400 214 S HA -0.199 4.271 4.470 -0.000 0.000 0.234 214 S C 1.764 176.346 174.600 -0.031 0.000 1.049 214 S CA 2.373 60.554 58.200 -0.031 0.000 1.039 214 S CB -0.367 62.816 63.200 -0.027 0.000 0.856 214 S HN 0.742 nan 8.310 nan 0.000 0.465 215 V N -1.343 118.549 119.914 -0.037 0.000 3.661 215 V HA 0.384 4.504 4.120 -0.000 0.000 0.271 215 V C 1.288 177.356 176.094 -0.043 0.000 1.315 215 V CA -0.017 62.260 62.300 -0.037 0.000 1.072 215 V CB -1.318 30.483 31.823 -0.037 0.000 0.830 215 V HN 0.590 nan 8.190 nan 0.000 0.443 216 C N 4.161 123.433 119.300 -0.047 0.000 2.551 216 C HA 0.211 4.671 4.460 -0.000 0.000 0.400 216 C C 0.178 175.141 174.990 -0.045 0.000 1.460 216 C CA -0.255 58.734 59.018 -0.050 0.000 1.447 216 C CB -0.158 27.551 27.740 -0.052 0.000 2.401 216 C HN 0.484 nan 8.230 nan 0.000 0.623 217 P HA -0.171 nan 4.420 nan 0.000 0.217 217 P C 1.083 178.359 177.300 -0.041 0.000 1.158 217 P CA 1.781 64.857 63.100 -0.040 0.000 0.887 217 P CB 0.026 31.701 31.700 -0.041 0.000 0.792 218 K N -1.458 118.913 120.400 -0.047 0.000 2.522 218 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 218 K C 1.266 177.833 176.600 -0.055 0.000 1.026 218 K CA 0.700 56.955 56.287 -0.054 0.000 1.119 218 K CB -1.070 31.389 32.500 -0.068 0.000 0.856 218 K HN 0.253 nan 8.250 nan 0.000 0.513 219 G N 1.715 110.487 108.800 -0.047 0.000 2.203 219 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 219 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 219 G C 0.139 175.009 174.900 -0.049 0.000 1.012 219 G CA 0.247 45.321 45.100 -0.044 0.000 0.749 219 G HN 0.287 nan 8.290 nan 0.000 0.512 220 L N -0.599 120.591 121.223 -0.055 0.000 2.456 220 L HA 0.456 4.796 4.340 -0.000 0.000 0.257 220 L C 0.651 177.489 176.870 -0.053 0.000 1.162 220 L CA -0.816 53.991 54.840 -0.056 0.000 0.808 220 L CB 0.765 42.788 42.059 -0.060 0.000 1.136 220 L HN 0.136 nan 8.230 nan 0.000 0.466 221 N N 0.915 119.581 118.700 -0.055 0.000 2.746 221 N HA 0.282 5.022 4.740 -0.000 0.000 0.250 221 N C -2.192 173.265 175.510 -0.087 0.000 1.146 221 N CA -1.953 51.056 53.050 -0.068 0.000 0.828 221 N CB 1.414 39.860 38.487 -0.069 0.000 1.158 221 N HN 0.140 nan 8.380 nan 0.000 0.519 222 P HA -0.107 nan 4.420 nan 0.000 0.217 222 P C 1.210 178.437 177.300 -0.122 0.000 1.150 222 P CA 1.586 64.630 63.100 -0.092 0.000 0.832 222 P CB 0.207 31.858 31.700 -0.082 0.000 0.787 223 T N -1.998 112.490 114.554 -0.110 0.000 2.759 223 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 223 T C 1.932 176.521 174.700 -0.184 0.000 1.042 223 T CA 1.136 63.166 62.100 -0.117 0.000 1.140 223 T CB -0.766 68.052 68.868 -0.085 0.000 0.864 223 T HN 0.061 nan 8.240 nan 0.000 0.455 224 R N 1.396 121.765 120.500 -0.217 0.000 2.120 224 R HA 0.086 4.426 4.340 -0.000 0.000 0.234 224 R C 2.628 178.528 176.300 -0.666 0.000 1.123 224 R CA 1.217 57.105 56.100 -0.353 0.000 0.975 224 R CB -0.618 29.519 30.300 -0.270 0.000 0.866 224 R HN 0.503 nan 8.270 nan 0.000 0.446 225 A N 0.809 123.326 122.820 -0.505 0.000 1.897 225 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 225 A C 2.096 179.320 177.584 -0.600 0.000 1.181 225 A CA 1.038 52.681 52.037 -0.657 0.000 0.620 225 A CB -0.363 18.484 19.000 -0.255 0.000 0.821 225 A HN 0.319 nan 8.150 nan 0.000 0.443 226 I N -0.024 120.346 120.570 -0.334 0.000 2.208 226 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 226 I C 2.652 178.629 176.117 -0.233 0.000 1.097 226 I CA 1.207 62.367 61.300 -0.234 0.000 1.363 226 I CB -0.599 37.321 38.000 -0.135 0.000 1.051 226 I HN 0.393 nan 8.210 nan 0.000 0.413 227 G N -0.538 108.124 108.800 -0.230 0.000 2.448 227 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 227 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 227 G C 1.391 176.264 174.900 -0.046 0.000 1.127 227 G CA 0.751 45.775 45.100 -0.126 0.000 0.766 227 G HN 0.490 nan 8.290 nan 0.000 0.552 228 H N -0.203 118.685 119.070 -0.304 0.000 2.343 228 H HA 0.117 4.673 4.556 -0.000 0.000 0.303 228 H C 2.650 177.845 175.328 -0.221 0.000 1.068 228 H CA 0.554 56.415 56.048 -0.311 0.000 1.359 228 H CB 0.135 29.501 29.762 -0.660 0.000 1.402 228 H HN 0.267 nan 8.280 nan 0.000 0.515 229 I N 1.301 121.771 120.570 -0.167 0.000 2.194 229 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 229 I C 2.149 178.242 176.117 -0.041 0.000 1.093 229 I CA 1.443 62.717 61.300 -0.044 0.000 1.355 229 I CB -0.260 37.695 38.000 -0.074 0.000 1.046 229 I HN 0.225 nan 8.210 nan 0.000 0.413 230 K N 0.428 120.770 120.400 -0.096 0.000 2.097 230 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 230 K C 2.268 178.907 176.600 0.066 0.000 1.049 230 K CA 1.565 57.816 56.287 -0.060 0.000 0.933 230 K CB -0.141 32.326 32.500 -0.055 0.000 0.717 230 K HN 0.203 nan 8.250 nan 0.000 0.442 231 S N 0.891 116.621 115.700 0.049 0.000 2.428 231 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 231 S C 1.759 176.397 174.600 0.063 0.000 1.014 231 S CA 0.963 59.200 58.200 0.061 0.000 0.957 231 S CB -0.008 63.218 63.200 0.043 0.000 0.784 231 S HN 0.265 nan 8.310 nan 0.000 0.499 232 M N 0.554 120.195 119.600 0.069 0.000 2.419 232 M HA 0.097 4.577 4.480 -0.000 0.000 0.264 232 M C 1.562 177.911 176.300 0.081 0.000 1.082 232 M CA 0.811 56.157 55.300 0.075 0.000 1.119 232 M CB -0.414 32.245 32.600 0.098 0.000 1.398 232 M HN 0.257 nan 8.290 nan 0.000 0.453 233 L N -0.007 121.276 121.223 0.099 0.000 2.068 233 L HA -0.131 4.209 4.340 -0.000 0.000 0.204 233 L C 2.293 179.238 176.870 0.125 0.000 1.076 233 L CA 0.936 55.857 54.840 0.134 0.000 0.753 233 L CB -0.553 41.637 42.059 0.218 0.000 0.910 233 L HN 0.291 nan 8.230 nan 0.000 0.439 234 L N -0.589 120.708 121.223 0.123 0.000 2.046 234 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 234 L C 2.676 179.581 176.870 0.058 0.000 1.077 234 L CA 1.024 55.916 54.840 0.086 0.000 0.747 234 L CB -0.502 41.603 42.059 0.078 0.000 0.896 234 L HN 0.298 nan 8.230 nan 0.000 0.432 235 Q N 0.460 120.293 119.800 0.056 0.000 2.096 235 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 235 Q C 2.309 178.332 176.000 0.039 0.000 0.982 235 Q CA 1.760 57.587 55.803 0.041 0.000 0.850 235 Q CB -0.127 28.634 28.738 0.038 0.000 0.901 235 Q HN 0.247 nan 8.270 nan 0.000 0.422 236 R N -0.659 119.870 120.500 0.048 0.000 2.127 236 R HA 0.090 4.430 4.340 -0.000 0.000 0.217 236 R C 0.077 176.401 176.300 0.040 0.000 1.074 236 R CA 1.171 57.297 56.100 0.043 0.000 0.991 236 R CB 0.197 30.526 30.300 0.049 0.000 0.895 236 R HN 0.331 nan 8.270 nan 0.000 0.450 237 N N -0.203 118.525 118.700 0.046 0.000 2.541 237 N HA 0.280 5.020 4.740 -0.000 0.000 0.297 237 N C -1.230 174.294 175.510 0.023 0.000 1.503 237 N CA -0.397 52.675 53.050 0.036 0.000 0.919 237 N CB 1.792 40.306 38.487 0.045 0.000 1.305 237 N HN 0.097 nan 8.380 nan 0.000 0.501 238 A N 0.000 122.832 122.820 0.020 0.000 2.254 238 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 238 A CA 0.000 52.043 52.037 0.010 0.000 0.836 238 A CB 0.000 19.007 19.000 0.011 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486