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 2pt7_1_D DATA FIRST_RESID 6 DATA SEQUENCE LSAEDKKFLE VERALKEAAL NPLRHATEEL FGDFLKMENI TEICYNGNKV DATA SEQUENCE VWVLKNNGEW QPFDVRDRKA FSLSRLMHFA RCCASFKKKT IDNYENPILS DATA SEQUENCE SNLANGERVQ IVLSPVTVND ETISISIRIP SKTTYPHSFF EEQGFYNLLD DATA SEQUENCE NKEQAISAIK DGIAIGKNVI VCGGTGSGKT TYIKSIMEFI PKEERIISIE DATA SEQUENCE DTEEIVFKHH KNYTQLFFGG NITSADCLKS CLRMRPDRII LGELRSSEAY DATA SEQUENCE DFYNVLCSGH KGTLTTLHAG SSEEAFIRLA NMSSSNSAAR NIKFESLIEG DATA SEQUENCE FKDLIDMIVH INHHKQCDEF YIK 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.874 176.870 0.006 0.000 1.165 6 L CA 0.000 54.840 54.840 0.000 0.000 0.813 6 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 7 S N 0.308 116.014 115.700 0.009 0.000 2.402 7 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 7 S C 1.801 176.414 174.600 0.022 0.000 1.021 7 S CA 1.460 59.669 58.200 0.015 0.000 0.974 7 S CB 0.061 63.267 63.200 0.011 0.000 0.800 7 S HN 0.490 nan 8.310 nan 0.000 0.484 8 A N 0.577 123.408 122.820 0.020 0.000 1.968 8 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 8 A C 1.967 179.572 177.584 0.035 0.000 1.169 8 A CA 1.511 53.563 52.037 0.024 0.000 0.638 8 A CB -0.553 18.457 19.000 0.018 0.000 0.812 8 A HN 0.538 nan 8.150 nan 0.000 0.446 9 E N 0.412 120.632 120.200 0.033 0.000 2.107 9 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 9 E C 1.367 178.013 176.600 0.078 0.000 0.982 9 E CA 1.122 57.549 56.400 0.045 0.000 0.809 9 E CB -0.110 29.600 29.700 0.017 0.000 0.756 9 E HN 0.525 nan 8.360 nan 0.000 0.459 10 D N 0.005 120.442 120.400 0.063 0.000 2.149 10 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 10 D C 1.663 178.034 176.300 0.118 0.000 0.972 10 D CA 0.784 54.842 54.000 0.096 0.000 0.835 10 D CB 0.003 40.837 40.800 0.056 0.000 0.966 10 D HN 0.076 nan 8.370 nan 0.000 0.476 11 K N 0.808 121.253 120.400 0.075 0.000 2.097 11 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 11 K C 2.042 178.678 176.600 0.060 0.000 1.050 11 K CA 0.782 57.103 56.287 0.056 0.000 0.938 11 K CB 0.209 32.731 32.500 0.036 0.000 0.718 11 K HN -0.084 nan 8.250 nan 0.000 0.442 12 K N -0.340 120.107 120.400 0.077 0.000 2.062 12 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 12 K C 1.891 178.550 176.600 0.098 0.000 1.051 12 K CA 1.043 57.374 56.287 0.073 0.000 0.941 12 K CB -0.094 32.452 32.500 0.077 0.000 0.719 12 K HN 0.080 nan 8.250 nan 0.000 0.440 13 F N 1.464 121.416 119.950 0.003 0.000 2.293 13 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 13 F C 1.809 177.612 175.800 0.004 0.000 1.086 13 F CA 0.716 58.719 58.000 0.004 0.000 1.375 13 F CB 0.078 39.080 39.000 0.004 0.000 1.045 13 F HN -0.007 nan 8.300 nan 0.000 0.516 14 L N 0.622 121.854 121.223 0.015 0.000 2.079 14 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 14 L C 2.684 179.479 176.870 -0.125 0.000 1.081 14 L CA 2.144 56.949 54.840 -0.059 0.000 0.752 14 L CB -1.022 41.045 42.059 0.012 0.000 0.896 14 L HN 0.397 nan 8.230 nan 0.000 0.433 15 E N -0.837 119.306 120.200 -0.094 0.000 2.204 15 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 15 E C 1.997 178.515 176.600 -0.137 0.000 0.989 15 E CA 1.377 57.724 56.400 -0.088 0.000 0.824 15 E CB -0.834 28.839 29.700 -0.044 0.000 0.756 15 E HN 0.435 nan 8.360 nan 0.000 0.477 16 V N 1.372 121.148 119.914 -0.230 0.000 2.379 16 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 16 V C 2.366 178.262 176.094 -0.330 0.000 1.044 16 V CA 2.034 64.162 62.300 -0.287 0.000 1.036 16 V CB -0.433 31.153 31.823 -0.394 0.000 0.664 16 V HN 0.586 nan 8.190 nan 0.000 0.453 17 E N 0.108 120.043 120.200 -0.442 0.000 2.051 17 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 17 E C 2.475 178.982 176.600 -0.155 0.000 0.991 17 E CA 1.184 57.401 56.400 -0.306 0.000 0.799 17 E CB -0.190 29.340 29.700 -0.283 0.000 0.748 17 E HN 0.514 nan 8.360 nan 0.000 0.449 18 R N 0.450 120.873 120.500 -0.129 0.000 2.096 18 R HA -0.091 4.248 4.340 -0.000 0.000 0.235 18 R C 2.336 178.597 176.300 -0.066 0.000 1.127 18 R CA 1.153 57.206 56.100 -0.078 0.000 0.968 18 R CB -0.255 30.007 30.300 -0.063 0.000 0.861 18 R HN 0.111 nan 8.270 nan 0.000 0.440 19 A N 0.670 123.443 122.820 -0.077 0.000 1.930 19 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 19 A C 1.935 179.491 177.584 -0.047 0.000 1.175 19 A CA 1.035 53.039 52.037 -0.056 0.000 0.627 19 A CB -0.241 18.725 19.000 -0.056 0.000 0.815 19 A HN 0.105 nan 8.150 nan 0.000 0.443 20 L N -0.277 120.908 121.223 -0.063 0.000 2.156 20 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 20 L C 2.264 179.120 176.870 -0.023 0.000 1.095 20 L CA 1.687 56.502 54.840 -0.042 0.000 0.770 20 L CB -0.538 41.487 42.059 -0.057 0.000 0.914 20 L HN 0.332 nan 8.230 nan 0.000 0.439 21 K N -0.681 119.701 120.400 -0.029 0.000 2.057 21 K HA -0.209 4.110 4.320 -0.000 0.000 0.206 21 K C 2.011 178.607 176.600 -0.005 0.000 1.050 21 K CA 1.451 57.734 56.287 -0.007 0.000 0.935 21 K CB -0.053 32.440 32.500 -0.013 0.000 0.715 21 K HN 0.300 nan 8.250 nan 0.000 0.439 22 E N 0.749 120.936 120.200 -0.022 0.000 2.110 22 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 22 E C 1.890 178.479 176.600 -0.019 0.000 0.988 22 E CA 0.992 57.374 56.400 -0.029 0.000 0.804 22 E CB -0.017 29.663 29.700 -0.033 0.000 0.745 22 E HN 0.311 nan 8.360 nan 0.000 0.458 23 A N 1.167 123.983 122.820 -0.007 0.000 1.908 23 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 23 A C 2.407 180.001 177.584 0.017 0.000 1.181 23 A CA 1.912 53.955 52.037 0.009 0.000 0.627 23 A CB -0.862 18.142 19.000 0.008 0.000 0.818 23 A HN 0.428 nan 8.150 nan 0.000 0.445 24 A N -1.151 121.680 122.820 0.020 0.000 1.930 24 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 24 A C 1.865 179.462 177.584 0.021 0.000 1.175 24 A CA 1.632 53.693 52.037 0.041 0.000 0.627 24 A CB -0.357 18.684 19.000 0.068 0.000 0.815 24 A HN 0.397 nan 8.150 nan 0.000 0.443 25 L N 0.019 121.229 121.223 -0.022 0.000 2.509 25 L HA 0.084 4.423 4.340 -0.000 0.000 0.222 25 L C 1.729 178.516 176.870 -0.138 0.000 1.123 25 L CA 0.744 55.511 54.840 -0.122 0.000 0.856 25 L CB -0.881 41.102 42.059 -0.127 0.000 0.985 25 L HN 0.268 nan 8.230 nan 0.000 0.456 26 N N 0.224 118.883 118.700 -0.070 0.000 2.084 26 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 26 N C -0.778 174.761 175.510 0.049 0.000 1.030 26 N CA 1.471 54.485 53.050 -0.061 0.000 0.849 26 N CB -1.211 37.310 38.487 0.058 0.000 1.012 26 N HN 0.215 nan 8.380 nan 0.000 0.423 27 P HA -0.075 nan 4.420 nan 0.000 0.217 27 P C 1.634 178.968 177.300 0.056 0.000 1.150 27 P CA 0.595 63.778 63.100 0.138 0.000 0.832 27 P CB 0.096 31.853 31.700 0.096 0.000 0.787 28 L N -0.288 120.890 121.223 -0.076 0.000 2.056 28 L HA -0.050 4.289 4.340 -0.000 0.000 0.207 28 L C 2.293 179.111 176.870 -0.086 0.000 1.078 28 L CA 1.787 56.537 54.840 -0.150 0.000 0.749 28 L CB -0.873 40.973 42.059 -0.355 0.000 0.901 28 L HN -0.211 nan 8.230 nan 0.000 0.433 29 R N -1.391 119.018 120.500 -0.151 0.000 2.120 29 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 29 R C 2.135 178.357 176.300 -0.130 0.000 1.123 29 R CA 1.713 57.711 56.100 -0.171 0.000 0.975 29 R CB -0.592 29.544 30.300 -0.273 0.000 0.866 29 R HN 0.575 nan 8.270 nan 0.000 0.446 30 H N -0.195 118.882 119.070 0.012 0.000 2.372 30 H HA 0.061 4.616 4.556 -0.000 0.000 0.301 30 H C 2.113 177.471 175.328 0.050 0.000 1.065 30 H CA 1.124 57.187 56.048 0.024 0.000 1.364 30 H CB 0.070 29.848 29.762 0.026 0.000 1.406 30 H HN 0.243 nan 8.280 nan 0.000 0.521 31 A N 0.159 123.115 122.820 0.227 0.000 1.969 31 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 31 A C 2.249 179.957 177.584 0.206 0.000 1.169 31 A CA 1.905 54.085 52.037 0.238 0.000 0.635 31 A CB -0.777 18.394 19.000 0.285 0.000 0.810 31 A HN 0.371 nan 8.150 nan 0.000 0.445 32 T N -0.402 114.307 114.554 0.257 0.000 2.737 32 T HA -0.124 4.225 4.350 -0.000 0.000 0.265 32 T C 1.924 176.680 174.700 0.093 0.000 1.038 32 T CA 1.689 63.948 62.100 0.266 0.000 1.144 32 T CB -0.212 68.819 68.868 0.272 0.000 0.866 32 T HN 0.651 nan 8.240 nan 0.000 0.434 33 E N 1.497 121.731 120.200 0.057 0.000 2.077 33 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 33 E C 2.138 178.712 176.600 -0.043 0.000 0.989 33 E CA 1.468 57.879 56.400 0.018 0.000 0.800 33 E CB -0.253 29.460 29.700 0.021 0.000 0.746 33 E HN 0.603 nan 8.360 nan 0.000 0.452 34 E N -0.656 119.505 120.200 -0.065 0.000 2.085 34 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 34 E C 1.741 178.166 176.600 -0.291 0.000 0.994 34 E CA 1.311 57.630 56.400 -0.135 0.000 0.801 34 E CB -0.016 29.618 29.700 -0.109 0.000 0.743 34 E HN 0.281 nan 8.360 nan 0.000 0.453 35 L N -1.023 119.890 121.223 -0.516 0.000 2.130 35 L HA 0.023 4.363 4.340 -0.000 0.000 0.200 35 L C 1.644 178.119 176.870 -0.659 0.000 1.075 35 L CA 1.383 55.592 54.840 -1.053 0.000 0.768 35 L CB -0.180 40.720 42.059 -1.931 0.000 0.933 35 L HN 0.146 nan 8.230 nan 0.000 0.451 36 F N -1.597 118.350 119.950 -0.005 0.000 2.661 36 F HA 0.311 4.837 4.527 -0.000 0.000 0.306 36 F C 2.030 177.924 175.800 0.158 0.000 1.094 36 F CA 0.135 58.281 58.000 0.243 0.000 1.254 36 F CB -0.514 38.551 39.000 0.109 0.000 1.040 36 F HN -0.003 nan 8.300 nan 0.000 0.562 37 G N 0.674 109.543 108.800 0.115 0.000 2.476 37 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 37 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 37 G C 1.353 176.207 174.900 -0.077 0.000 1.164 37 G CA 1.454 46.564 45.100 0.017 0.000 0.768 37 G HN 0.190 nan 8.290 nan 0.000 0.560 38 D N 0.263 120.503 120.400 -0.267 0.000 2.178 38 D HA -0.038 4.601 4.640 -0.000 0.000 0.201 38 D C 2.148 178.134 176.300 -0.522 0.000 0.980 38 D CA 0.667 54.372 54.000 -0.490 0.000 0.842 38 D CB -0.268 40.054 40.800 -0.796 0.000 0.948 38 D HN 0.481 nan 8.370 nan 0.000 0.472 39 F N -0.029 119.893 119.950 -0.046 0.000 2.317 39 F HA 0.151 4.678 4.527 -0.000 0.000 0.293 39 F C 2.278 178.077 175.800 -0.002 0.000 1.085 39 F CA 0.069 58.038 58.000 -0.052 0.000 1.390 39 F CB -0.387 38.630 39.000 0.028 0.000 1.077 39 F HN -0.155 nan 8.300 nan 0.000 0.517 40 L N 0.178 121.518 121.223 0.195 0.000 2.275 40 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 40 L C 1.931 178.829 176.870 0.046 0.000 1.119 40 L CA 1.267 56.175 54.840 0.114 0.000 0.790 40 L CB -0.426 41.702 42.059 0.116 0.000 0.919 40 L HN 0.089 nan 8.230 nan 0.000 0.443 41 K N -0.666 119.738 120.400 0.007 0.000 2.418 41 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 41 K C 0.591 177.179 176.600 -0.019 0.000 1.035 41 K CA 0.054 56.328 56.287 -0.021 0.000 1.003 41 K CB 0.152 32.619 32.500 -0.054 0.000 0.793 41 K HN 0.214 nan 8.250 nan 0.000 0.494 42 M N 1.393 120.989 119.600 -0.006 0.000 2.245 42 M HA 0.005 4.485 4.480 -0.000 0.000 0.344 42 M C 0.259 176.571 176.300 0.020 0.000 1.170 42 M CA 0.513 55.818 55.300 0.008 0.000 1.135 42 M CB 0.578 33.201 32.600 0.039 0.000 1.574 42 M HN 0.012 nan 8.290 nan 0.000 0.452 43 E N 2.313 122.524 120.200 0.019 0.000 2.343 43 E HA 0.069 4.419 4.350 -0.000 0.000 0.269 43 E C -0.430 176.185 176.600 0.025 0.000 1.047 43 E CA -0.242 56.167 56.400 0.015 0.000 0.874 43 E CB 0.548 30.254 29.700 0.009 0.000 1.033 43 E HN 0.635 nan 8.360 nan 0.000 0.409 44 N N 1.639 120.349 118.700 0.018 0.000 2.756 44 N HA -0.203 4.536 4.740 -0.000 0.000 0.248 44 N C -0.609 174.911 175.510 0.016 0.000 1.062 44 N CA 1.126 54.188 53.050 0.019 0.000 0.696 44 N CB -1.884 36.618 38.487 0.024 0.000 0.946 44 N HN 0.474 nan 8.380 nan 0.000 0.548 45 I N -3.611 116.969 120.570 0.016 0.000 2.493 45 I HA 0.603 4.773 4.170 -0.000 0.000 0.298 45 I C 1.431 177.543 176.117 -0.008 0.000 0.998 45 I CA -0.666 60.639 61.300 0.008 0.000 1.137 45 I CB 2.080 40.105 38.000 0.042 0.000 1.310 45 I HN 0.028 nan 8.210 nan 0.000 0.445 46 T N 0.089 114.616 114.554 -0.044 0.000 2.999 46 T HA 0.318 4.668 4.350 -0.000 0.000 0.247 46 T C 0.374 175.056 174.700 -0.031 0.000 1.012 46 T CA 0.174 62.248 62.100 -0.042 0.000 1.048 46 T CB 0.046 68.871 68.868 -0.072 0.000 1.020 46 T HN 0.718 nan 8.240 nan 0.000 0.478 47 E N -0.226 119.943 120.200 -0.052 0.000 2.343 47 E HA 0.659 5.009 4.350 -0.000 0.000 0.278 47 E C -1.995 174.645 176.600 0.068 0.000 0.910 47 E CA -0.735 55.672 56.400 0.011 0.000 0.757 47 E CB 1.938 31.660 29.700 0.036 0.000 1.218 47 E HN 0.382 nan 8.360 nan 0.000 0.435 48 I N 2.823 123.445 120.570 0.087 0.000 2.436 48 I HA 0.495 4.664 4.170 -0.000 0.000 0.289 48 I C -0.918 175.274 176.117 0.126 0.000 1.010 48 I CA -0.842 60.519 61.300 0.100 0.000 1.098 48 I CB 1.674 39.651 38.000 -0.039 0.000 1.266 48 I HN 0.457 nan 8.210 nan 0.000 0.434 49 C N 5.174 124.639 119.300 0.274 0.000 2.455 49 C HA 0.507 4.966 4.460 -0.000 0.000 0.320 49 C C -0.655 174.536 174.990 0.335 0.000 1.226 49 C CA -0.730 58.445 59.018 0.261 0.000 1.569 49 C CB 1.240 29.117 27.740 0.228 0.000 2.200 49 C HN 0.626 nan 8.230 nan 0.000 0.491 50 Y N 2.181 122.589 120.300 0.179 0.000 2.364 50 Y HA 0.384 4.933 4.550 -0.001 0.000 0.340 50 Y C 0.587 176.587 175.900 0.167 0.000 0.975 50 Y CA -0.362 57.866 58.100 0.214 0.000 1.089 50 Y CB 1.004 39.669 38.460 0.341 0.000 1.192 50 Y HN 0.782 nan 8.280 nan 0.000 0.454 51 N N 3.059 121.506 118.700 -0.422 0.000 2.203 51 N HA 0.228 4.967 4.740 -0.000 0.000 0.207 51 N C 0.646 175.919 175.510 -0.396 0.000 1.130 51 N CA 0.362 53.234 53.050 -0.296 0.000 0.861 51 N CB 0.806 39.190 38.487 -0.173 0.000 1.005 51 N HN 0.995 nan 8.380 nan 0.000 0.507 52 G N 2.128 110.438 108.800 -0.818 0.000 2.137 52 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.237 52 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.237 52 G C -0.140 174.623 174.900 -0.228 0.000 1.002 52 G CA 0.238 45.115 45.100 -0.372 0.000 0.702 52 G HN 0.679 nan 8.290 nan 0.000 0.515 53 N N -1.391 117.110 118.700 -0.331 0.000 2.628 53 N HA 0.372 5.112 4.740 -0.000 0.000 0.299 53 N C 0.827 176.318 175.510 -0.033 0.000 1.834 53 N CA -0.473 52.519 53.050 -0.096 0.000 0.871 53 N CB 0.460 38.910 38.487 -0.061 0.000 1.377 53 N HN -0.018 nan 8.380 nan 0.000 0.493 54 K N -0.375 120.084 120.400 0.098 0.000 3.209 54 K HA -0.116 4.203 4.320 -0.000 0.000 0.289 54 K C -0.895 175.712 176.600 0.013 0.000 1.191 54 K CA 0.503 56.873 56.287 0.138 0.000 0.851 54 K CB -1.985 30.557 32.500 0.070 0.000 1.242 54 K HN 0.398 nan 8.250 nan 0.000 0.480 55 V N 0.804 120.712 119.914 -0.011 0.000 2.531 55 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 55 V C 0.263 176.294 176.094 -0.106 0.000 1.034 55 V CA -1.014 61.190 62.300 -0.160 0.000 0.865 55 V CB 2.402 34.069 31.823 -0.261 0.000 0.995 55 V HN -0.051 nan 8.190 nan 0.000 0.424 56 V N 4.036 123.823 119.914 -0.212 0.000 2.407 56 V HA 0.409 4.528 4.120 -0.000 0.000 0.278 56 V C -0.834 175.165 176.094 -0.159 0.000 1.037 56 V CA -0.425 61.775 62.300 -0.167 0.000 0.900 56 V CB 1.365 32.798 31.823 -0.650 0.000 0.983 56 V HN 0.889 nan 8.190 nan 0.000 0.459 57 W N 3.763 125.120 121.300 0.096 0.000 2.429 57 W HA 0.660 5.320 4.660 0.000 0.000 0.314 57 W C -0.490 176.259 176.519 0.382 0.000 1.062 57 W CA -0.580 56.912 57.345 0.244 0.000 1.211 57 W CB 1.699 31.243 29.460 0.140 0.000 1.305 57 W HN 0.271 nan 8.180 nan 0.000 0.476 58 V N 5.358 125.655 119.914 0.638 0.000 2.459 58 V HA 0.365 4.484 4.120 -0.000 0.000 0.295 58 V C -0.704 175.521 176.094 0.217 0.000 1.029 58 V CA -1.102 61.445 62.300 0.411 0.000 0.874 58 V CB 1.412 33.477 31.823 0.403 0.000 0.985 58 V HN 0.309 nan 8.190 nan 0.000 0.438 59 L N 6.131 127.219 121.223 -0.224 0.000 2.265 59 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 59 L C 0.114 176.801 176.870 -0.305 0.000 1.033 59 L CA 0.079 54.496 54.840 -0.704 0.000 0.814 59 L CB 0.782 41.990 42.059 -1.418 0.000 1.203 59 L HN 0.574 nan 8.230 nan 0.000 0.423 60 K N 3.337 123.613 120.400 -0.207 0.000 2.107 60 K HA 0.264 4.584 4.320 -0.000 0.000 0.251 60 K C 0.844 177.382 176.600 -0.103 0.000 1.012 60 K CA -0.631 55.603 56.287 -0.089 0.000 0.920 60 K CB 0.501 32.987 32.500 -0.022 0.000 1.033 60 K HN 0.509 nan 8.250 nan 0.000 0.478 61 N N 1.807 120.479 118.700 -0.046 0.000 2.205 61 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 61 N C 1.009 176.505 175.510 -0.023 0.000 1.015 61 N CA 1.267 54.300 53.050 -0.029 0.000 0.862 61 N CB -0.313 38.177 38.487 0.006 0.000 0.986 61 N HN 0.589 nan 8.380 nan 0.000 0.429 62 N N -0.211 118.480 118.700 -0.016 0.000 2.461 62 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 62 N C 1.045 176.550 175.510 -0.008 0.000 1.134 62 N CA 1.032 54.084 53.050 0.003 0.000 0.878 62 N CB -0.196 38.302 38.487 0.018 0.000 0.972 62 N HN 0.204 nan 8.380 nan 0.000 0.456 63 G N -0.413 108.350 108.800 -0.062 0.000 2.159 63 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.227 63 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.227 63 G C -0.423 174.411 174.900 -0.111 0.000 0.986 63 G CA 0.134 45.178 45.100 -0.093 0.000 0.651 63 G HN 0.611 nan 8.290 nan 0.000 0.523 64 E N -0.211 119.938 120.200 -0.085 0.000 2.227 64 E HA 0.439 4.788 4.350 -0.000 0.000 0.282 64 E C -0.393 176.185 176.600 -0.037 0.000 1.015 64 E CA -1.085 55.312 56.400 -0.007 0.000 0.823 64 E CB 0.479 30.206 29.700 0.044 0.000 1.081 64 E HN 0.296 nan 8.360 nan 0.000 0.396 65 W N 3.395 124.767 121.300 0.120 0.000 2.322 65 W HA 0.210 4.869 4.660 -0.001 0.000 0.307 65 W C 0.292 176.958 176.519 0.245 0.000 1.220 65 W CA -0.365 57.105 57.345 0.209 0.000 1.210 65 W CB 1.080 30.659 29.460 0.198 0.000 1.223 65 W HN 0.361 nan 8.180 nan 0.000 0.511 66 Q N 5.793 125.877 119.800 0.474 0.000 2.325 66 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 66 Q C -2.384 173.552 176.000 -0.105 0.000 1.020 66 Q CA -2.128 53.759 55.803 0.139 0.000 0.785 66 Q CB 2.541 31.304 28.738 0.041 0.000 1.259 66 Q HN 0.082 nan 8.270 nan 0.000 0.452 67 P HA 0.358 nan 4.420 nan 0.000 0.286 67 P C -1.204 175.537 177.300 -0.933 0.000 1.261 67 P CA -0.231 62.222 63.100 -1.077 0.000 0.821 67 P CB 0.685 31.538 31.700 -1.413 0.000 1.013 68 F N -0.015 119.693 119.950 -0.405 0.000 2.562 68 F HA 0.238 4.764 4.527 -0.001 0.000 0.319 68 F C 0.437 176.118 175.800 -0.199 0.000 1.154 68 F CA -0.642 57.260 58.000 -0.163 0.000 0.931 68 F CB 1.571 40.635 39.000 0.105 0.000 1.198 68 F HN 0.192 nan 8.300 nan 0.000 0.444 69 D N 2.050 122.453 120.400 0.005 0.000 2.390 69 D HA 0.358 4.998 4.640 -0.000 0.000 0.249 69 D C 0.328 176.627 176.300 -0.001 0.000 1.144 69 D CA 0.182 54.162 54.000 -0.034 0.000 0.880 69 D CB 1.186 41.967 40.800 -0.032 0.000 1.182 69 D HN 0.354 nan 8.370 nan 0.000 0.451 70 V N 1.793 121.660 119.914 -0.078 0.000 3.111 70 V HA 0.322 4.441 4.120 -0.000 0.000 0.343 70 V C 1.584 177.659 176.094 -0.033 0.000 1.417 70 V CA -0.561 61.670 62.300 -0.114 0.000 1.142 70 V CB 0.114 31.622 31.823 -0.525 0.000 1.114 70 V HN 0.546 nan 8.190 nan 0.000 0.520 71 R N 2.055 122.555 120.500 -0.001 0.000 2.193 71 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 71 R C 1.674 177.999 176.300 0.042 0.000 1.110 71 R CA 2.028 58.147 56.100 0.031 0.000 0.988 71 R CB 0.053 30.366 30.300 0.021 0.000 0.871 71 R HN 0.857 nan 8.270 nan 0.000 0.458 72 D N -0.432 119.990 120.400 0.037 0.000 2.347 72 D HA -0.072 4.567 4.640 -0.000 0.000 0.213 72 D C 0.030 176.359 176.300 0.048 0.000 0.985 72 D CA 0.293 54.315 54.000 0.036 0.000 0.879 72 D CB 0.056 40.871 40.800 0.026 0.000 0.919 72 D HN 0.110 nan 8.370 nan 0.000 0.526 73 R N 1.383 121.931 120.500 0.080 0.000 2.265 73 R HA 0.226 4.566 4.340 -0.000 0.000 0.319 73 R C 1.272 177.629 176.300 0.095 0.000 1.006 73 R CA -0.380 55.782 56.100 0.104 0.000 0.880 73 R CB 1.345 31.765 30.300 0.199 0.000 1.077 73 R HN 0.053 nan 8.270 nan 0.000 0.454 74 K N 1.697 122.119 120.400 0.036 0.000 2.211 74 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 74 K C 1.684 178.262 176.600 -0.037 0.000 1.047 74 K CA 1.594 57.883 56.287 0.004 0.000 0.935 74 K CB -0.116 32.373 32.500 -0.018 0.000 0.728 74 K HN 0.526 nan 8.250 nan 0.000 0.452 75 A N 1.095 123.866 122.820 -0.083 0.000 2.019 75 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 75 A C 1.280 178.578 177.584 -0.477 0.000 1.164 75 A CA 0.850 52.716 52.037 -0.284 0.000 0.644 75 A CB -0.591 18.175 19.000 -0.390 0.000 0.805 75 A HN 0.362 nan 8.150 nan 0.000 0.449 76 F N 0.257 120.102 119.950 -0.175 0.000 2.660 76 F HA 0.227 4.754 4.527 -0.001 0.000 0.297 76 F C 1.362 177.115 175.800 -0.080 0.000 1.132 76 F CA 0.151 58.022 58.000 -0.214 0.000 1.372 76 F CB 0.018 38.860 39.000 -0.265 0.000 1.003 76 F HN 0.104 nan 8.300 nan 0.000 0.524 77 S N 0.295 116.014 115.700 0.033 0.000 2.584 77 S HA 0.099 4.569 4.470 -0.000 0.000 0.270 77 S C 1.635 176.262 174.600 0.046 0.000 1.346 77 S CA -0.557 57.670 58.200 0.046 0.000 1.018 77 S CB 0.711 63.920 63.200 0.014 0.000 0.899 77 S HN 0.380 nan 8.310 nan 0.000 0.542 78 L N 2.915 124.181 121.223 0.072 0.000 2.046 78 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 78 L C 2.860 179.772 176.870 0.069 0.000 1.077 78 L CA 1.830 56.720 54.840 0.084 0.000 0.747 78 L CB -0.864 41.243 42.059 0.081 0.000 0.896 78 L HN 0.942 nan 8.230 nan 0.000 0.432 79 S N -0.788 114.942 115.700 0.051 0.000 2.406 79 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 79 S C 2.025 176.665 174.600 0.065 0.000 1.020 79 S CA 0.355 58.587 58.200 0.054 0.000 0.965 79 S CB -0.214 63.005 63.200 0.031 0.000 0.798 79 S HN 0.345 nan 8.310 nan 0.000 0.488 80 R N 0.752 121.267 120.500 0.025 0.000 2.119 80 R HA 0.261 4.601 4.340 -0.000 0.000 0.222 80 R C 2.186 178.506 176.300 0.032 0.000 1.088 80 R CA 0.691 56.798 56.100 0.012 0.000 0.984 80 R CB -0.709 29.537 30.300 -0.089 0.000 0.884 80 R HN 0.449 nan 8.270 nan 0.000 0.447 81 L N 0.022 121.248 121.223 0.005 0.000 2.156 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 81 L C 2.423 179.400 176.870 0.179 0.000 1.095 81 L CA 0.740 55.614 54.840 0.057 0.000 0.770 81 L CB -0.224 41.871 42.059 0.060 0.000 0.914 81 L HN 0.064 nan 8.230 nan 0.000 0.439 82 M N -1.044 118.643 119.600 0.145 0.000 2.200 82 M HA -0.178 4.302 4.480 -0.000 0.000 0.265 82 M C 2.298 178.683 176.300 0.142 0.000 1.066 82 M CA 1.580 56.962 55.300 0.136 0.000 1.127 82 M CB -1.154 31.512 32.600 0.109 0.000 1.379 82 M HN 0.269 nan 8.290 nan 0.000 0.420 83 H N 0.078 119.193 119.070 0.074 0.000 2.319 83 H HA -0.217 4.339 4.556 -0.000 0.000 0.299 83 H C 1.853 177.234 175.328 0.089 0.000 1.092 83 H CA 2.364 58.450 56.048 0.064 0.000 1.302 83 H CB -0.513 29.275 29.762 0.044 0.000 1.373 83 H HN 0.257 nan 8.280 nan 0.000 0.497 84 F N 0.901 120.780 119.950 -0.118 0.000 2.095 84 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 84 F C 2.501 178.254 175.800 -0.078 0.000 1.104 84 F CA 1.777 59.695 58.000 -0.138 0.000 1.232 84 F CB -0.948 38.024 39.000 -0.045 0.000 0.987 84 F HN 0.285 nan 8.300 nan 0.000 0.475 85 A N 0.727 123.521 122.820 -0.043 0.000 1.902 85 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 85 A C 2.348 179.841 177.584 -0.151 0.000 1.181 85 A CA 1.761 53.737 52.037 -0.103 0.000 0.623 85 A CB -0.742 18.308 19.000 0.082 0.000 0.818 85 A HN 0.488 nan 8.150 nan 0.000 0.443 86 R N -1.210 119.223 120.500 -0.112 0.000 2.092 86 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 86 R C 2.220 178.435 176.300 -0.142 0.000 1.119 86 R CA 1.366 57.413 56.100 -0.088 0.000 0.970 86 R CB -0.656 29.625 30.300 -0.032 0.000 0.864 86 R HN 0.611 nan 8.270 nan 0.000 0.440 87 C N -0.268 118.870 119.300 -0.270 0.000 2.429 87 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 87 C C 2.915 177.784 174.990 -0.202 0.000 1.262 87 C CA 0.260 59.123 59.018 -0.259 0.000 1.733 87 C CB -0.753 26.761 27.740 -0.377 0.000 2.010 87 C HN 0.627 nan 8.230 nan 0.000 0.483 88 C N 0.752 119.853 119.300 -0.331 0.000 2.432 88 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 88 C C 3.112 178.076 174.990 -0.044 0.000 1.249 88 C CA 1.328 60.208 59.018 -0.230 0.000 1.725 88 C CB -1.507 26.000 27.740 -0.388 0.000 2.028 88 C HN 0.706 nan 8.230 nan 0.000 0.477 89 A N 1.292 124.073 122.820 -0.065 0.000 1.851 89 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 89 A C 2.334 179.924 177.584 0.009 0.000 1.195 89 A CA 2.920 54.947 52.037 -0.016 0.000 0.622 89 A CB -1.214 17.777 19.000 -0.015 0.000 0.831 89 A HN 0.728 nan 8.150 nan 0.000 0.444 90 S N -1.483 114.225 115.700 0.012 0.000 2.419 90 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 90 S C 1.771 176.418 174.600 0.078 0.000 1.016 90 S CA 1.467 59.687 58.200 0.032 0.000 0.974 90 S CB -0.654 62.562 63.200 0.025 0.000 0.786 90 S HN 0.531 nan 8.310 nan 0.000 0.492 91 F N 2.472 122.381 119.950 -0.067 0.000 2.216 91 F HA 0.198 4.725 4.527 0.001 0.000 0.300 91 F C 1.678 177.455 175.800 -0.039 0.000 1.085 91 F CA 1.004 58.969 58.000 -0.057 0.000 1.326 91 F CB -0.099 38.854 39.000 -0.078 0.000 1.027 91 F HN 0.074 nan 8.300 nan 0.000 0.497 92 K N 1.039 121.348 120.400 -0.152 0.000 2.498 92 K HA 0.116 4.436 4.320 -0.000 0.000 0.207 92 K C -0.024 176.509 176.600 -0.111 0.000 1.033 92 K CA -0.023 56.130 56.287 -0.223 0.000 1.138 92 K CB -0.164 32.249 32.500 -0.145 0.000 0.860 92 K HN 0.294 nan 8.250 nan 0.000 0.490 93 K N 0.676 121.032 120.400 -0.075 0.000 3.071 93 K HA -0.224 4.096 4.320 -0.000 0.000 0.265 93 K C -0.323 176.266 176.600 -0.019 0.000 1.060 93 K CA 0.936 57.200 56.287 -0.038 0.000 0.767 93 K CB -1.269 31.204 32.500 -0.045 0.000 1.241 93 K HN 0.175 nan 8.250 nan 0.000 0.486 94 K N 0.028 120.421 120.400 -0.011 0.000 2.313 94 K HA 0.482 4.802 4.320 -0.000 0.000 0.235 94 K C -0.046 176.559 176.600 0.008 0.000 1.035 94 K CA -0.625 55.662 56.287 0.000 0.000 0.868 94 K CB 1.960 34.461 32.500 0.001 0.000 1.232 94 K HN 0.108 nan 8.250 nan 0.000 0.459 95 T N 0.063 114.627 114.554 0.016 0.000 2.887 95 T HA 0.617 4.966 4.350 -0.000 0.000 0.288 95 T C -1.246 173.473 174.700 0.031 0.000 1.021 95 T CA -0.762 61.352 62.100 0.024 0.000 1.000 95 T CB 0.659 69.546 68.868 0.032 0.000 1.034 95 T HN 0.490 nan 8.240 nan 0.000 0.467 96 I N 3.699 124.290 120.570 0.035 0.000 2.533 96 I HA 0.583 4.752 4.170 -0.000 0.000 0.290 96 I C -1.631 174.522 176.117 0.061 0.000 1.056 96 I CA -0.511 60.814 61.300 0.043 0.000 1.057 96 I CB 1.619 39.639 38.000 0.033 0.000 1.240 96 I HN 0.957 nan 8.210 nan 0.000 0.423 97 D N 3.143 123.586 120.400 0.071 0.000 2.643 97 D HA 0.244 4.883 4.640 -0.000 0.000 0.283 97 D C -1.029 175.288 176.300 0.028 0.000 1.242 97 D CA -0.714 53.345 54.000 0.099 0.000 0.863 97 D CB 0.775 41.691 40.800 0.194 0.000 1.382 97 D HN 0.386 nan 8.370 nan 0.000 0.444 98 N N -0.944 117.707 118.700 -0.082 0.000 2.346 98 N HA 0.229 4.968 4.740 -0.000 0.000 0.225 98 N C -0.617 174.481 175.510 -0.686 0.000 1.144 98 N CA 0.106 52.932 53.050 -0.372 0.000 0.837 98 N CB 0.131 38.336 38.487 -0.470 0.000 1.069 98 N HN 0.293 nan 8.380 nan 0.000 0.487 99 Y N -0.616 119.698 120.300 0.024 0.000 3.120 99 Y HA 0.277 4.827 4.550 -0.001 0.000 0.144 99 Y C 1.529 177.440 175.900 0.018 0.000 0.878 99 Y CA -0.519 57.592 58.100 0.020 0.000 1.877 99 Y CB 0.326 38.797 38.460 0.018 0.000 1.311 99 Y HN -0.104 nan 8.280 nan 0.000 0.312 100 E N 0.371 120.694 120.200 0.206 0.000 2.415 100 E HA 0.128 4.478 4.350 -0.000 0.000 0.197 100 E C -0.450 176.195 176.600 0.076 0.000 1.007 100 E CA 0.459 56.925 56.400 0.110 0.000 0.890 100 E CB 0.061 29.814 29.700 0.088 0.000 0.891 100 E HN 0.453 nan 8.360 nan 0.000 0.496 101 N N 1.748 120.496 118.700 0.081 0.000 2.818 101 N HA 0.154 4.894 4.740 -0.000 0.000 0.301 101 N C -2.298 173.240 175.510 0.046 0.000 1.821 101 N CA -0.990 52.094 53.050 0.056 0.000 0.930 101 N CB 1.408 39.927 38.487 0.054 0.000 1.263 101 N HN -0.011 nan 8.380 nan 0.000 0.487 102 P HA 0.189 nan 4.420 nan 0.000 0.249 102 P C 0.160 177.478 177.300 0.029 0.000 1.229 102 P CA 0.509 63.621 63.100 0.020 0.000 0.788 102 P CB 0.464 32.163 31.700 -0.001 0.000 1.072 103 I N 0.272 120.861 120.570 0.032 0.000 2.406 103 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 103 I C -0.646 175.492 176.117 0.036 0.000 0.999 103 I CA -1.116 60.205 61.300 0.035 0.000 1.124 103 I CB 2.212 40.230 38.000 0.029 0.000 1.289 103 I HN -0.254 nan 8.210 nan 0.000 0.441 104 L N 5.426 126.674 121.223 0.041 0.000 2.410 104 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 104 L C -0.832 176.063 176.870 0.041 0.000 0.983 104 L CA 0.159 55.021 54.840 0.037 0.000 0.822 104 L CB 2.131 44.209 42.059 0.032 0.000 1.285 104 L HN 0.471 nan 8.230 nan 0.000 0.409 105 S N 2.954 118.676 115.700 0.037 0.000 2.474 105 S HA 0.770 5.240 4.470 -0.000 0.000 0.321 105 S C -0.443 174.179 174.600 0.036 0.000 1.080 105 S CA -0.403 57.821 58.200 0.041 0.000 1.106 105 S CB 1.328 64.553 63.200 0.041 0.000 0.984 105 S HN 0.765 nan 8.310 nan 0.000 0.464 106 S N 2.956 118.683 115.700 0.044 0.000 2.998 106 S HA 0.687 5.156 4.470 -0.000 0.000 0.321 106 S C -1.477 173.169 174.600 0.077 0.000 1.171 106 S CA -0.766 57.464 58.200 0.050 0.000 0.882 106 S CB 0.891 64.117 63.200 0.043 0.000 1.301 106 S HN 0.698 nan 8.310 nan 0.000 0.629 107 N N -0.266 118.516 118.700 0.138 0.000 2.357 107 N HA 0.584 5.324 4.740 -0.000 0.000 0.284 107 N C -1.396 174.225 175.510 0.186 0.000 1.236 107 N CA -0.678 52.472 53.050 0.167 0.000 0.774 107 N CB 1.173 39.772 38.487 0.187 0.000 1.534 107 N HN 0.417 nan 8.380 nan 0.000 0.478 108 L N 0.574 121.856 121.223 0.098 0.000 2.448 108 L HA 0.504 4.844 4.340 -0.000 0.000 0.258 108 L C 1.548 178.380 176.870 -0.063 0.000 1.104 108 L CA -0.588 54.247 54.840 -0.007 0.000 0.800 108 L CB 0.548 42.632 42.059 0.042 0.000 1.241 108 L HN 0.754 nan 8.230 nan 0.000 0.472 109 A N 0.584 123.265 122.820 -0.231 0.000 1.892 109 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 109 A C 1.547 179.095 177.584 -0.060 0.000 1.188 109 A CA 1.795 53.684 52.037 -0.246 0.000 0.631 109 A CB -0.593 18.246 19.000 -0.268 0.000 0.822 109 A HN 0.846 nan 8.150 nan 0.000 0.447 110 N N -0.603 118.071 118.700 -0.043 0.000 2.515 110 N HA 0.176 4.915 4.740 -0.000 0.000 0.191 110 N C 1.093 176.597 175.510 -0.010 0.000 1.182 110 N CA 1.092 54.126 53.050 -0.027 0.000 0.879 110 N CB 0.207 38.679 38.487 -0.025 0.000 0.984 110 N HN 0.741 nan 8.380 nan 0.000 0.453 111 G N 0.633 109.447 108.800 0.024 0.000 2.175 111 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 111 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 111 G C -0.093 174.827 174.900 0.032 0.000 0.982 111 G CA 0.021 45.140 45.100 0.031 0.000 0.641 111 G HN 0.483 nan 8.290 nan 0.000 0.527 112 E N 1.403 121.624 120.200 0.034 0.000 2.392 112 E HA 0.293 4.643 4.350 -0.000 0.000 0.264 112 E C 0.214 176.846 176.600 0.053 0.000 1.024 112 E CA -0.245 56.178 56.400 0.038 0.000 0.903 112 E CB 0.932 30.651 29.700 0.033 0.000 0.963 112 E HN 0.486 nan 8.360 nan 0.000 0.432 113 R N 1.306 121.837 120.500 0.052 0.000 2.438 113 R HA 0.337 4.677 4.340 -0.000 0.000 0.287 113 R C -0.401 175.937 176.300 0.064 0.000 1.077 113 R CA -0.520 55.616 56.100 0.060 0.000 1.034 113 R CB 0.985 31.320 30.300 0.059 0.000 0.993 113 R HN 0.364 nan 8.270 nan 0.000 0.459 114 V N 2.441 122.398 119.914 0.071 0.000 2.540 114 V HA 0.239 4.359 4.120 -0.000 0.000 0.302 114 V C -0.457 175.685 176.094 0.079 0.000 1.035 114 V CA -0.971 61.379 62.300 0.083 0.000 0.873 114 V CB 1.646 33.528 31.823 0.098 0.000 0.992 114 V HN 0.613 nan 8.190 nan 0.000 0.428 115 Q N 3.782 123.636 119.800 0.088 0.000 2.333 115 Q HA 0.703 5.043 4.340 -0.000 0.000 0.268 115 Q C -1.325 174.740 176.000 0.107 0.000 1.007 115 Q CA -0.134 55.719 55.803 0.084 0.000 0.810 115 Q CB 1.576 30.359 28.738 0.075 0.000 1.264 115 Q HN 0.770 nan 8.270 nan 0.000 0.452 116 I N 3.819 124.450 120.570 0.101 0.000 2.465 116 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 116 I C -0.843 175.329 176.117 0.091 0.000 1.014 116 I CA -1.269 60.105 61.300 0.123 0.000 1.093 116 I CB 1.989 40.072 38.000 0.138 0.000 1.267 116 I HN 0.288 nan 8.210 nan 0.000 0.431 117 V N 6.696 126.666 119.914 0.094 0.000 2.588 117 V HA 0.549 4.668 4.120 -0.000 0.000 0.304 117 V C -0.066 176.068 176.094 0.067 0.000 1.042 117 V CA -0.527 61.811 62.300 0.064 0.000 0.877 117 V CB 2.130 33.980 31.823 0.045 0.000 0.996 117 V HN 0.519 nan 8.190 nan 0.000 0.425 118 L N 1.523 122.772 121.223 0.044 0.000 2.271 118 L HA 0.608 4.947 4.340 -0.000 0.000 0.265 118 L C 0.548 177.419 176.870 0.001 0.000 1.013 118 L CA -0.747 54.113 54.840 0.032 0.000 0.820 118 L CB 1.948 44.022 42.059 0.025 0.000 1.352 118 L HN 0.635 nan 8.230 nan 0.000 0.443 119 S N 0.942 116.634 115.700 -0.014 0.000 2.560 119 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 119 S C -1.798 172.751 174.600 -0.085 0.000 1.327 119 S CA -0.810 57.364 58.200 -0.043 0.000 1.055 119 S CB 0.563 63.734 63.200 -0.049 0.000 0.868 119 S HN 0.414 nan 8.310 nan 0.000 0.506 120 P HA 0.162 nan 4.420 nan 0.000 0.261 120 P C 0.902 178.186 177.300 -0.027 0.000 1.352 120 P CA -0.032 63.037 63.100 -0.052 0.000 0.891 120 P CB 0.072 31.740 31.700 -0.054 0.000 1.383 121 V N -0.324 119.579 119.914 -0.020 0.000 2.591 121 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 121 V C 1.641 177.729 176.094 -0.009 0.000 1.053 121 V CA 1.954 64.248 62.300 -0.009 0.000 1.068 121 V CB -1.408 30.414 31.823 -0.001 0.000 0.689 121 V HN 0.295 nan 8.190 nan 0.000 0.462 122 T N -2.777 111.772 114.554 -0.008 0.000 2.788 122 T HA 0.299 4.649 4.350 -0.000 0.000 0.280 122 T C 1.150 175.842 174.700 -0.014 0.000 0.984 122 T CA 0.236 62.331 62.100 -0.008 0.000 0.972 122 T CB 1.731 70.601 68.868 0.003 0.000 1.039 122 T HN -0.110 nan 8.240 nan 0.000 0.530 123 V N 1.234 121.138 119.914 -0.017 0.000 2.392 123 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 123 V C 0.573 176.659 176.094 -0.013 0.000 1.059 123 V CA 2.425 64.714 62.300 -0.018 0.000 1.051 123 V CB -1.357 30.452 31.823 -0.024 0.000 0.658 123 V HN 1.142 nan 8.190 nan 0.000 0.455 124 N N -2.101 116.594 118.700 -0.009 0.000 3.106 124 N HA 0.241 4.981 4.740 -0.000 0.000 0.253 124 N C -0.386 175.124 175.510 -0.002 0.000 1.506 124 N CA -0.083 52.964 53.050 -0.006 0.000 0.876 124 N CB 0.351 38.837 38.487 -0.001 0.000 1.452 124 N HN -0.003 nan 8.380 nan 0.000 0.542 125 D N -1.062 119.337 120.400 -0.002 0.000 2.378 125 D HA -0.071 4.569 4.640 -0.000 0.000 0.222 125 D C 0.102 176.416 176.300 0.023 0.000 0.980 125 D CA 0.891 54.892 54.000 0.001 0.000 0.907 125 D CB -0.118 40.678 40.800 -0.006 0.000 0.899 125 D HN 0.716 nan 8.370 nan 0.000 0.527 126 E N -0.362 119.857 120.200 0.031 0.000 2.501 126 E HA 0.099 4.448 4.350 -0.000 0.000 0.200 126 E C -0.290 176.351 176.600 0.069 0.000 1.016 126 E CA 0.034 56.466 56.400 0.053 0.000 0.921 126 E CB 0.517 30.246 29.700 0.048 0.000 1.034 126 E HN 0.087 nan 8.360 nan 0.000 0.468 127 T N 1.830 116.416 114.554 0.053 0.000 2.772 127 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 127 T C -0.086 174.661 174.700 0.078 0.000 0.994 127 T CA -0.310 61.820 62.100 0.050 0.000 0.951 127 T CB 0.932 69.806 68.868 0.009 0.000 0.933 127 T HN 0.010 nan 8.240 nan 0.000 0.447 128 I N 2.497 123.152 120.570 0.142 0.000 2.389 128 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 128 I C 0.246 176.495 176.117 0.219 0.000 0.999 128 I CA -0.738 60.678 61.300 0.193 0.000 1.129 128 I CB 1.878 40.035 38.000 0.262 0.000 1.288 128 I HN 0.484 nan 8.210 nan 0.000 0.444 129 S N 7.493 123.290 115.700 0.162 0.000 2.462 129 S HA 0.730 5.199 4.470 -0.000 0.000 0.294 129 S C -0.719 174.009 174.600 0.212 0.000 1.144 129 S CA -0.377 57.911 58.200 0.146 0.000 1.088 129 S CB 0.471 63.709 63.200 0.064 0.000 1.009 129 S HN 0.456 nan 8.310 nan 0.000 0.484 130 I N 3.530 124.258 120.570 0.264 0.000 2.533 130 I HA 0.371 4.540 4.170 -0.000 0.000 0.290 130 I C -0.658 175.558 176.117 0.165 0.000 1.056 130 I CA -0.447 61.006 61.300 0.256 0.000 1.057 130 I CB 2.507 40.730 38.000 0.372 0.000 1.240 130 I HN 0.495 nan 8.210 nan 0.000 0.423 131 S N 6.706 122.476 115.700 0.116 0.000 2.707 131 S HA 0.615 5.085 4.470 -0.000 0.000 0.303 131 S C -0.524 174.109 174.600 0.054 0.000 1.132 131 S CA -0.432 57.821 58.200 0.089 0.000 1.046 131 S CB 1.155 64.414 63.200 0.098 0.000 1.004 131 S HN 0.347 nan 8.310 nan 0.000 0.483 132 I N 2.967 123.540 120.570 0.005 0.000 2.330 132 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 132 I C 0.403 176.534 176.117 0.024 0.000 1.001 132 I CA -0.542 60.751 61.300 -0.011 0.000 1.193 132 I CB 1.067 38.997 38.000 -0.117 0.000 1.345 132 I HN 0.366 nan 8.210 nan 0.000 0.461 133 R N 6.903 127.428 120.500 0.042 0.000 2.265 133 R HA 0.456 4.796 4.340 -0.000 0.000 0.314 133 R C -0.852 175.468 176.300 0.034 0.000 1.053 133 R CA -0.622 55.506 56.100 0.046 0.000 0.931 133 R CB 0.769 31.106 30.300 0.061 0.000 1.024 133 R HN 0.492 nan 8.270 nan 0.000 0.457 134 I N 7.198 127.785 120.570 0.027 0.000 2.315 134 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 134 I C -1.788 174.345 176.117 0.027 0.000 1.006 134 I CA -2.893 58.421 61.300 0.024 0.000 1.265 134 I CB 0.966 38.977 38.000 0.019 0.000 1.387 134 I HN 0.522 nan 8.210 nan 0.000 0.475 135 P HA -0.005 nan 4.420 nan 0.000 0.269 135 P C 0.017 177.335 177.300 0.030 0.000 1.209 135 P CA -0.227 62.892 63.100 0.031 0.000 0.776 135 P CB 0.621 32.336 31.700 0.025 0.000 0.876 136 S N 1.492 117.215 115.700 0.039 0.000 2.457 136 S HA 0.028 4.498 4.470 -0.000 0.000 0.294 136 S C 1.113 175.731 174.600 0.030 0.000 1.201 136 S CA -0.128 58.097 58.200 0.042 0.000 1.112 136 S CB -0.326 62.909 63.200 0.057 0.000 1.018 136 S HN 0.458 nan 8.310 nan 0.000 0.511 137 K N 3.537 123.948 120.400 0.019 0.000 2.159 137 K HA 0.175 4.494 4.320 -0.000 0.000 0.210 137 K C 0.468 177.051 176.600 -0.029 0.000 1.026 137 K CA 0.109 56.394 56.287 -0.004 0.000 0.959 137 K CB -1.084 31.410 32.500 -0.011 0.000 0.890 137 K HN 0.468 nan 8.250 nan 0.000 0.459 138 T N 2.385 116.913 114.554 -0.045 0.000 2.902 138 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 138 T C -0.360 174.259 174.700 -0.135 0.000 1.012 138 T CA 0.105 62.120 62.100 -0.141 0.000 1.151 138 T CB 0.695 69.431 68.868 -0.219 0.000 0.946 138 T HN 0.220 nan 8.240 nan 0.000 0.542 139 T N 4.068 118.494 114.554 -0.214 0.000 2.749 139 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 139 T C -0.600 173.939 174.700 -0.269 0.000 0.970 139 T CA -0.345 61.669 62.100 -0.143 0.000 0.980 139 T CB 0.105 68.905 68.868 -0.114 0.000 0.924 139 T HN 0.397 nan 8.240 nan 0.000 0.456 140 Y N 4.094 124.332 120.300 -0.103 0.000 2.361 140 Y HA 0.420 4.969 4.550 -0.001 0.000 0.332 140 Y C -1.747 174.186 175.900 0.055 0.000 1.101 140 Y CA -2.429 55.586 58.100 -0.143 0.000 1.137 140 Y CB 1.086 39.292 38.460 -0.423 0.000 1.207 140 Y HN 0.450 nan 8.280 nan 0.000 0.463 141 P HA -0.005 nan 4.420 nan 0.000 0.274 141 P C 0.438 177.998 177.300 0.433 0.000 1.237 141 P CA -0.017 63.238 63.100 0.258 0.000 0.793 141 P CB 0.958 32.773 31.700 0.192 0.000 0.977 142 H N 1.381 120.633 119.070 0.303 0.000 2.489 142 H HA -0.107 4.448 4.556 -0.001 0.000 0.293 142 H C 1.614 177.221 175.328 0.466 0.000 1.066 142 H CA 2.044 58.355 56.048 0.438 0.000 1.305 142 H CB 0.062 30.037 29.762 0.355 0.000 1.386 142 H HN 0.460 nan 8.280 nan 0.000 0.551 143 S N 0.315 116.212 115.700 0.327 0.000 2.383 143 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 143 S C 2.118 176.824 174.600 0.176 0.000 1.030 143 S CA 1.212 59.546 58.200 0.224 0.000 1.002 143 S CB -1.235 62.087 63.200 0.203 0.000 0.829 143 S HN 0.521 nan 8.310 nan 0.000 0.467 144 F N 1.956 121.947 119.950 0.069 0.000 2.126 144 F HA -0.012 4.515 4.527 -0.001 0.000 0.299 144 F C 1.697 177.389 175.800 -0.180 0.000 1.096 144 F CA 1.227 59.191 58.000 -0.060 0.000 1.255 144 F CB -0.565 38.391 39.000 -0.074 0.000 0.997 144 F HN 0.170 nan 8.300 nan 0.000 0.479 145 F N 1.176 121.013 119.950 -0.189 0.000 2.171 145 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 145 F C 2.420 178.135 175.800 -0.141 0.000 1.090 145 F CA 1.809 59.612 58.000 -0.330 0.000 1.293 145 F CB -0.748 38.032 39.000 -0.367 0.000 1.013 145 F HN 0.032 nan 8.300 nan 0.000 0.486 146 E N -0.040 120.217 120.200 0.096 0.000 2.106 146 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 146 E C 1.956 178.590 176.600 0.057 0.000 0.984 146 E CA 1.223 57.718 56.400 0.158 0.000 0.806 146 E CB -0.210 29.563 29.700 0.122 0.000 0.750 146 E HN 0.536 nan 8.360 nan 0.000 0.458 147 E N 0.292 120.471 120.200 -0.035 0.000 2.158 147 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 147 E C 1.572 178.094 176.600 -0.130 0.000 0.982 147 E CA 0.531 56.896 56.400 -0.059 0.000 0.823 147 E CB 0.258 29.934 29.700 -0.040 0.000 0.766 147 E HN 0.088 nan 8.360 nan 0.000 0.468 148 Q N -0.627 119.002 119.800 -0.285 0.000 2.247 148 Q HA 0.135 4.475 4.340 -0.000 0.000 0.204 148 Q C 0.648 176.532 176.000 -0.193 0.000 0.872 148 Q CA 0.460 56.062 55.803 -0.336 0.000 0.951 148 Q CB 1.487 29.788 28.738 -0.727 0.000 1.099 148 Q HN 0.372 nan 8.270 nan 0.000 0.501 149 G N 1.099 109.853 108.800 -0.077 0.000 2.142 149 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.225 149 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.225 149 G C 0.394 175.305 174.900 0.019 0.000 1.015 149 G CA 0.267 45.363 45.100 -0.006 0.000 0.716 149 G HN 0.431 nan 8.290 nan 0.000 0.508 150 F N 0.256 120.138 119.950 -0.114 0.000 2.161 150 F HA 0.031 4.557 4.527 -0.001 0.000 0.300 150 F C 2.063 177.702 175.800 -0.268 0.000 1.089 150 F CA 2.084 59.961 58.000 -0.206 0.000 1.282 150 F CB 0.035 38.907 39.000 -0.214 0.000 1.010 150 F HN 0.301 nan 8.300 nan 0.000 0.485 151 Y N -0.771 119.579 120.300 0.083 0.000 2.457 151 Y HA 0.120 4.670 4.550 -0.001 0.000 0.263 151 Y C 1.698 177.573 175.900 -0.042 0.000 1.164 151 Y CA -0.147 57.955 58.100 0.003 0.000 1.274 151 Y CB -0.681 37.851 38.460 0.120 0.000 1.097 151 Y HN -0.023 nan 8.280 nan 0.000 0.523 152 N N 0.442 119.183 118.700 0.067 0.000 2.272 152 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 152 N C 1.483 176.995 175.510 0.003 0.000 1.014 152 N CA 1.192 54.261 53.050 0.032 0.000 0.870 152 N CB -0.238 38.252 38.487 0.006 0.000 0.975 152 N HN 0.398 nan 8.380 nan 0.000 0.433 153 L N -0.070 121.137 121.223 -0.026 0.000 2.313 153 L HA 0.069 4.409 4.340 -0.000 0.000 0.214 153 L C 0.312 177.183 176.870 0.000 0.000 1.119 153 L CA 0.124 54.950 54.840 -0.024 0.000 0.809 153 L CB -0.184 41.846 42.059 -0.048 0.000 0.933 153 L HN 0.033 nan 8.230 nan 0.000 0.449 154 L N 1.148 122.383 121.223 0.019 0.000 2.360 154 L HA 0.017 4.356 4.340 -0.000 0.000 0.276 154 L C 0.878 177.757 176.870 0.016 0.000 1.121 154 L CA -0.382 54.478 54.840 0.033 0.000 0.845 154 L CB 0.690 42.787 42.059 0.063 0.000 1.143 154 L HN 0.144 nan 8.230 nan 0.000 0.452 155 D N 0.271 120.677 120.400 0.010 0.000 2.363 155 D HA -0.114 4.525 4.640 -0.000 0.000 0.226 155 D C 0.512 176.804 176.300 -0.013 0.000 1.020 155 D CA 0.265 54.265 54.000 0.001 0.000 0.892 155 D CB -0.321 40.481 40.800 0.004 0.000 0.900 155 D HN 0.682 nan 8.370 nan 0.000 0.531 156 N N -0.614 118.071 118.700 -0.025 0.000 2.599 156 N HA 0.107 4.847 4.740 -0.000 0.000 0.309 156 N C 0.838 176.296 175.510 -0.087 0.000 1.743 156 N CA -0.785 52.233 53.050 -0.055 0.000 0.918 156 N CB 0.955 39.403 38.487 -0.064 0.000 1.339 156 N HN -0.097 nan 8.380 nan 0.000 0.493 157 K N 1.087 121.452 120.400 -0.058 0.000 2.001 157 K HA -0.258 4.062 4.320 -0.000 0.000 0.223 157 K C 1.108 177.614 176.600 -0.157 0.000 1.055 157 K CA 1.852 58.100 56.287 -0.065 0.000 0.965 157 K CB 0.027 32.517 32.500 -0.016 0.000 0.730 157 K HN 0.278 nan 8.250 nan 0.000 0.449 158 E N 0.356 120.478 120.200 -0.130 0.000 2.204 158 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 158 E C 1.990 178.481 176.600 -0.183 0.000 0.989 158 E CA 0.885 57.194 56.400 -0.152 0.000 0.824 158 E CB -0.068 29.575 29.700 -0.096 0.000 0.756 158 E HN 0.490 nan 8.360 nan 0.000 0.477 159 Q N 0.239 119.936 119.800 -0.171 0.000 2.119 159 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 159 Q C 1.978 177.808 176.000 -0.283 0.000 0.972 159 Q CA 1.258 56.953 55.803 -0.181 0.000 0.847 159 Q CB 0.039 28.694 28.738 -0.137 0.000 0.903 159 Q HN 0.200 nan 8.270 nan 0.000 0.433 160 A N 0.735 123.317 122.820 -0.396 0.000 1.897 160 A HA -0.111 4.208 4.320 -0.000 0.000 0.215 160 A C 1.956 179.141 177.584 -0.666 0.000 1.181 160 A CA 0.978 52.565 52.037 -0.751 0.000 0.620 160 A CB -0.520 18.007 19.000 -0.788 0.000 0.821 160 A HN 0.428 nan 8.150 nan 0.000 0.443 161 I N -0.289 119.958 120.570 -0.538 0.000 2.226 161 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 161 I C 2.647 178.571 176.117 -0.321 0.000 1.100 161 I CA 1.420 62.423 61.300 -0.495 0.000 1.374 161 I CB -0.357 37.328 38.000 -0.526 0.000 1.057 161 I HN 0.203 nan 8.210 nan 0.000 0.413 162 S N 0.737 116.274 115.700 -0.270 0.000 2.368 162 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 162 S C 2.275 176.771 174.600 -0.174 0.000 1.030 162 S CA 1.356 59.430 58.200 -0.211 0.000 0.999 162 S CB -0.348 62.757 63.200 -0.158 0.000 0.844 162 S HN 0.547 nan 8.310 nan 0.000 0.459 163 A N 1.079 123.801 122.820 -0.164 0.000 1.902 163 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 163 A C 2.112 179.738 177.584 0.070 0.000 1.181 163 A CA 1.401 53.408 52.037 -0.051 0.000 0.623 163 A CB -0.634 18.329 19.000 -0.062 0.000 0.818 163 A HN 0.448 nan 8.150 nan 0.000 0.443 164 I N -0.350 120.301 120.570 0.134 0.000 2.202 164 I HA -0.193 3.976 4.170 -0.000 0.000 0.242 164 I C 2.214 178.285 176.117 -0.078 0.000 1.091 164 I CA 1.787 63.218 61.300 0.218 0.000 1.368 164 I CB -0.229 38.038 38.000 0.446 0.000 1.058 164 I HN 0.248 nan 8.210 nan 0.000 0.410 165 K N 0.214 120.409 120.400 -0.342 0.000 2.026 165 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 165 K C 1.763 178.210 176.600 -0.255 0.000 1.048 165 K CA 1.831 57.739 56.287 -0.631 0.000 0.929 165 K CB -0.301 31.687 32.500 -0.854 0.000 0.713 165 K HN 0.343 nan 8.250 nan 0.000 0.439 166 D N -0.228 120.079 120.400 -0.154 0.000 2.183 166 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 166 D C 1.938 178.231 176.300 -0.011 0.000 0.969 166 D CA 1.100 55.061 54.000 -0.065 0.000 0.842 166 D CB -0.354 40.412 40.800 -0.057 0.000 0.957 166 D HN 0.343 nan 8.370 nan 0.000 0.484 167 G N 1.140 109.947 108.800 0.012 0.000 2.402 167 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 167 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 167 G C 1.601 176.537 174.900 0.060 0.000 1.162 167 G CA 0.092 45.222 45.100 0.051 0.000 0.777 167 G HN 0.154 nan 8.290 nan 0.000 0.539 168 I N 1.867 122.473 120.570 0.060 0.000 2.286 168 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 168 I C 3.220 179.392 176.117 0.091 0.000 1.115 168 I CA 1.257 62.609 61.300 0.087 0.000 1.392 168 I CB -1.138 36.935 38.000 0.122 0.000 1.065 168 I HN 0.262 nan 8.210 nan 0.000 0.418 169 A N 0.484 123.350 122.820 0.077 0.000 1.933 169 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 169 A C 2.268 179.885 177.584 0.055 0.000 1.175 169 A CA 1.173 53.255 52.037 0.076 0.000 0.628 169 A CB -0.527 18.508 19.000 0.058 0.000 0.814 169 A HN 0.316 nan 8.150 nan 0.000 0.444 170 I N -1.252 119.343 120.570 0.042 0.000 3.419 170 I HA 0.107 4.277 4.170 -0.000 0.000 0.286 170 I C 1.348 177.487 176.117 0.037 0.000 1.268 170 I CA 1.467 62.787 61.300 0.033 0.000 1.414 170 I CB -0.519 37.495 38.000 0.023 0.000 1.074 170 I HN 0.532 nan 8.210 nan 0.000 0.457 171 G N 2.099 110.929 108.800 0.050 0.000 2.215 171 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.198 171 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.198 171 G C 0.159 175.096 174.900 0.062 0.000 1.047 171 G CA -0.412 44.722 45.100 0.056 0.000 0.747 171 G HN 0.320 nan 8.290 nan 0.000 0.495 172 K N 0.320 120.761 120.400 0.068 0.000 2.237 172 K HA 0.201 4.521 4.320 -0.000 0.000 0.270 172 K C 0.127 176.786 176.600 0.098 0.000 1.015 172 K CA -0.626 55.708 56.287 0.078 0.000 0.949 172 K CB 0.484 33.032 32.500 0.081 0.000 0.976 172 K HN 0.188 nan 8.250 nan 0.000 0.472 173 N N 2.039 120.805 118.700 0.111 0.000 2.405 173 N HA 0.074 4.814 4.740 -0.000 0.000 0.260 173 N C -0.699 174.909 175.510 0.163 0.000 1.152 173 N CA 0.048 53.185 53.050 0.145 0.000 0.948 173 N CB 0.747 39.320 38.487 0.143 0.000 1.111 173 N HN 0.165 nan 8.380 nan 0.000 0.485 174 V N 3.920 123.925 119.914 0.151 0.000 2.555 174 V HA 0.514 4.634 4.120 -0.000 0.000 0.302 174 V C 0.416 176.575 176.094 0.108 0.000 1.038 174 V CA -0.754 61.616 62.300 0.118 0.000 0.887 174 V CB 1.819 33.696 31.823 0.090 0.000 0.991 174 V HN 0.421 nan 8.190 nan 0.000 0.434 175 I N 4.144 124.755 120.570 0.068 0.000 2.433 175 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 175 I C -0.756 175.362 176.117 0.003 0.000 1.001 175 I CA -0.880 60.430 61.300 0.016 0.000 1.119 175 I CB 2.218 40.195 38.000 -0.039 0.000 1.289 175 I HN 0.265 nan 8.210 nan 0.000 0.438 176 V N 5.591 125.518 119.914 0.022 0.000 2.347 176 V HA 0.368 4.488 4.120 -0.000 0.000 0.280 176 V C 0.010 176.111 176.094 0.012 0.000 1.021 176 V CA -0.493 61.836 62.300 0.048 0.000 0.847 176 V CB 1.180 33.093 31.823 0.151 0.000 0.990 176 V HN 0.971 nan 8.190 nan 0.000 0.444 177 C N 2.638 121.934 119.300 -0.006 0.000 2.719 177 C HA 1.116 5.575 4.460 -0.000 0.000 0.327 177 C C 0.379 175.342 174.990 -0.044 0.000 1.238 177 C CA -0.085 58.941 59.018 0.014 0.000 1.727 177 C CB 1.078 28.837 27.740 0.032 0.000 2.256 177 C HN 1.305 nan 8.230 nan 0.000 0.489 178 G N -0.182 108.595 108.800 -0.038 0.000 2.317 178 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 178 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 178 G C -0.516 174.280 174.900 -0.174 0.000 1.287 178 G CA 0.015 44.992 45.100 -0.205 0.000 0.850 178 G HN 1.535 nan 8.290 nan 0.000 0.515 179 G N -1.211 107.447 108.800 -0.237 0.000 2.543 179 G HA2 0.561 4.521 3.960 -0.000 0.000 0.290 179 G HA3 0.561 4.521 3.960 -0.000 0.000 0.290 179 G C 0.240 174.939 174.900 -0.335 0.000 1.310 179 G CA 0.331 45.281 45.100 -0.250 0.000 1.025 179 G HN 0.994 nan 8.290 nan 0.000 0.502 180 T N -0.167 114.199 114.554 -0.313 0.000 2.888 180 T HA 0.395 4.745 4.350 -0.000 0.000 0.301 180 T C 1.381 176.036 174.700 -0.075 0.000 1.001 180 T CA 1.096 63.078 62.100 -0.195 0.000 1.147 180 T CB 0.811 69.641 68.868 -0.063 0.000 0.931 180 T HN 1.845 nan 8.240 nan 0.000 0.541 181 G N 2.371 111.140 108.800 -0.051 0.000 2.160 181 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.251 181 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.251 181 G C 0.956 175.836 174.900 -0.033 0.000 1.008 181 G CA 0.435 45.518 45.100 -0.029 0.000 0.724 181 G HN 1.026 nan 8.290 nan 0.000 0.514 182 S N -1.004 114.657 115.700 -0.065 0.000 2.496 182 S HA 0.397 4.867 4.470 -0.000 0.000 0.224 182 S C 2.100 176.706 174.600 0.010 0.000 0.996 182 S CA 1.179 59.330 58.200 -0.081 0.000 0.927 182 S CB 0.258 63.347 63.200 -0.185 0.000 0.774 182 S HN 2.330 nan 8.310 nan 0.000 0.524 183 G N 1.759 110.583 108.800 0.041 0.000 2.142 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 183 G C 0.608 175.592 174.900 0.140 0.000 1.015 183 G CA 0.348 45.518 45.100 0.116 0.000 0.716 183 G HN 0.475 nan 8.290 nan 0.000 0.508 184 K N -0.681 119.767 120.400 0.081 0.000 2.015 184 K HA -0.163 4.156 4.320 -0.000 0.000 0.216 184 K C 2.615 179.286 176.600 0.118 0.000 1.052 184 K CA 2.203 58.544 56.287 0.090 0.000 0.937 184 K CB -0.348 32.191 32.500 0.064 0.000 0.719 184 K HN 0.397 nan 8.250 nan 0.000 0.446 185 T N 0.559 115.171 114.554 0.096 0.000 2.777 185 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 185 T C 1.932 176.681 174.700 0.083 0.000 1.040 185 T CA 1.717 63.861 62.100 0.072 0.000 1.141 185 T CB -0.361 68.544 68.868 0.062 0.000 0.868 185 T HN 0.301 nan 8.240 nan 0.000 0.444 186 T N 1.061 115.700 114.554 0.142 0.000 2.720 186 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 186 T C 1.618 176.469 174.700 0.252 0.000 1.037 186 T CA 1.336 63.569 62.100 0.222 0.000 1.144 186 T CB -0.494 68.547 68.868 0.288 0.000 0.864 186 T HN 0.453 nan 8.240 nan 0.000 0.444 187 Y N 1.555 121.861 120.300 0.010 0.000 2.200 187 Y HA -0.011 4.538 4.550 -0.001 0.000 0.290 187 Y C 1.987 177.757 175.900 -0.215 0.000 1.137 187 Y CA 0.596 58.466 58.100 -0.385 0.000 1.163 187 Y CB -0.493 37.625 38.460 -0.571 0.000 0.988 187 Y HN 0.185 nan 8.280 nan 0.000 0.518 188 I N 0.113 120.597 120.570 -0.143 0.000 2.208 188 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 188 I C 2.208 178.207 176.117 -0.196 0.000 1.097 188 I CA 1.783 62.980 61.300 -0.170 0.000 1.363 188 I CB -0.449 37.514 38.000 -0.060 0.000 1.051 188 I HN 0.099 nan 8.210 nan 0.000 0.413 189 K N 0.802 121.122 120.400 -0.133 0.000 2.097 189 K HA -0.148 4.171 4.320 -0.000 0.000 0.206 189 K C 2.362 178.888 176.600 -0.123 0.000 1.049 189 K CA 1.794 58.004 56.287 -0.128 0.000 0.933 189 K CB -0.266 32.189 32.500 -0.074 0.000 0.717 189 K HN 0.421 nan 8.250 nan 0.000 0.442 190 S N 1.659 117.300 115.700 -0.099 0.000 2.382 190 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 190 S C 2.014 176.501 174.600 -0.190 0.000 1.027 190 S CA 1.222 59.406 58.200 -0.028 0.000 0.991 190 S CB -0.686 62.614 63.200 0.167 0.000 0.823 190 S HN 0.481 nan 8.310 nan 0.000 0.469 191 I N -2.183 118.205 120.570 -0.303 0.000 3.428 191 I HA 0.223 4.392 4.170 -0.000 0.000 0.286 191 I C 2.141 178.145 176.117 -0.189 0.000 1.287 191 I CA 0.451 61.628 61.300 -0.205 0.000 1.396 191 I CB -0.487 37.376 38.000 -0.228 0.000 1.062 191 I HN 0.172 nan 8.210 nan 0.000 0.471 192 M N 1.299 120.764 119.600 -0.226 0.000 2.374 192 M HA -0.151 4.328 4.480 -0.000 0.000 0.264 192 M C 2.108 178.214 176.300 -0.324 0.000 1.067 192 M CA 1.485 56.684 55.300 -0.168 0.000 1.103 192 M CB -0.375 32.136 32.600 -0.149 0.000 1.402 192 M HN 0.380 nan 8.290 nan 0.000 0.444 193 E N 0.605 120.420 120.200 -0.641 0.000 2.187 193 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 193 E C 0.986 177.052 176.600 -0.889 0.000 1.004 193 E CA 1.439 57.147 56.400 -1.154 0.000 0.813 193 E CB -0.011 28.832 29.700 -1.428 0.000 0.736 193 E HN 0.586 nan 8.360 nan 0.000 0.468 194 F N 0.058 119.888 119.950 -0.201 0.000 2.727 194 F HA 0.276 4.803 4.527 -0.001 0.000 0.302 194 F C 0.495 176.281 175.800 -0.024 0.000 1.097 194 F CA -0.467 57.462 58.000 -0.118 0.000 1.330 194 F CB 0.340 39.260 39.000 -0.134 0.000 1.084 194 F HN -0.142 nan 8.300 nan 0.000 0.578 195 I N 2.804 123.454 120.570 0.133 0.000 2.416 195 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 195 I C -2.142 174.137 176.117 0.269 0.000 1.051 195 I CA -2.055 59.370 61.300 0.208 0.000 1.375 195 I CB 0.378 38.557 38.000 0.298 0.000 1.407 195 I HN -0.257 nan 8.210 nan 0.000 0.516 196 P HA -0.054 nan 4.420 nan 0.000 0.264 196 P C 0.241 177.672 177.300 0.218 0.000 1.183 196 P CA -0.098 63.093 63.100 0.151 0.000 0.763 196 P CB 0.409 32.157 31.700 0.080 0.000 0.807 197 K N 2.263 122.816 120.400 0.255 0.000 2.360 197 K HA -0.170 4.149 4.320 -0.000 0.000 0.201 197 K C 0.470 177.182 176.600 0.188 0.000 1.046 197 K CA 1.600 58.110 56.287 0.372 0.000 0.945 197 K CB -0.251 32.400 32.500 0.251 0.000 0.750 197 K HN 0.302 nan 8.250 nan 0.000 0.464 198 E N 1.292 121.539 120.200 0.077 0.000 2.478 198 E HA 0.056 4.405 4.350 -0.000 0.000 0.194 198 E C -0.406 176.180 176.600 -0.023 0.000 1.045 198 E CA 0.179 56.598 56.400 0.032 0.000 0.868 198 E CB 0.292 30.011 29.700 0.032 0.000 0.885 198 E HN 0.355 nan 8.360 nan 0.000 0.505 199 E N 1.448 121.589 120.200 -0.098 0.000 2.313 199 E HA 0.139 4.488 4.350 -0.000 0.000 0.276 199 E C -0.102 176.409 176.600 -0.148 0.000 1.031 199 E CA -0.430 55.897 56.400 -0.121 0.000 0.857 199 E CB 1.155 30.782 29.700 -0.122 0.000 1.040 199 E HN 0.010 nan 8.360 nan 0.000 0.408 200 R N 3.913 124.380 120.500 -0.055 0.000 2.248 200 R HA 0.235 4.575 4.340 -0.000 0.000 0.328 200 R C -0.539 175.770 176.300 0.014 0.000 1.067 200 R CA -0.177 55.913 56.100 -0.016 0.000 0.924 200 R CB 0.125 30.425 30.300 -0.000 0.000 1.013 200 R HN 0.449 nan 8.270 nan 0.000 0.454 201 I N 5.994 126.599 120.570 0.059 0.000 2.437 201 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 201 I C -0.018 176.191 176.117 0.153 0.000 0.984 201 I CA -0.873 60.512 61.300 0.142 0.000 1.214 201 I CB 1.779 39.960 38.000 0.302 0.000 1.365 201 I HN 0.538 nan 8.210 nan 0.000 0.469 202 I N 4.762 125.412 120.570 0.132 0.000 2.447 202 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 202 I C -0.016 176.172 176.117 0.119 0.000 1.023 202 I CA -0.269 61.093 61.300 0.103 0.000 1.083 202 I CB 1.987 40.012 38.000 0.041 0.000 1.245 202 I HN 0.630 nan 8.210 nan 0.000 0.434 203 S N 6.911 122.703 115.700 0.153 0.000 2.608 203 S HA 0.806 5.276 4.470 -0.000 0.000 0.291 203 S C -0.629 173.955 174.600 -0.027 0.000 1.146 203 S CA -0.655 57.605 58.200 0.099 0.000 1.043 203 S CB 1.876 65.184 63.200 0.181 0.000 1.037 203 S HN 0.469 nan 8.310 nan 0.000 0.520 204 I N 1.561 122.120 120.570 -0.018 0.000 2.468 204 I HA 0.486 4.656 4.170 -0.000 0.000 0.285 204 I C -0.418 175.743 176.117 0.073 0.000 1.039 204 I CA -0.241 61.057 61.300 -0.002 0.000 1.074 204 I CB 1.755 39.797 38.000 0.071 0.000 1.228 204 I HN 0.768 nan 8.210 nan 0.000 0.436 205 E N 3.713 123.906 120.200 -0.012 0.000 2.456 205 E HA 0.231 4.580 4.350 -0.000 0.000 0.276 205 E C -0.532 175.933 176.600 -0.225 0.000 0.981 205 E CA -0.646 55.776 56.400 0.037 0.000 0.814 205 E CB 1.965 31.699 29.700 0.057 0.000 1.382 205 E HN 0.632 nan 8.360 nan 0.000 0.459 206 D N -0.615 119.515 120.400 -0.449 0.000 2.338 206 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 206 D C 0.401 176.634 176.300 -0.112 0.000 0.997 206 D CA 0.593 54.193 54.000 -0.666 0.000 0.880 206 D CB 0.366 40.608 40.800 -0.930 0.000 0.980 206 D HN 0.378 nan 8.370 nan 0.000 0.509 207 T N -2.184 112.393 114.554 0.038 0.000 2.896 207 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 207 T C -0.533 174.297 174.700 0.216 0.000 1.108 207 T CA -0.944 61.170 62.100 0.024 0.000 1.004 207 T CB 2.503 71.352 68.868 -0.031 0.000 1.159 207 T HN -0.001 nan 8.240 nan 0.000 0.499 208 E N 0.602 120.860 120.200 0.098 0.000 2.159 208 E HA 0.090 4.439 4.350 -0.000 0.000 0.272 208 E C 0.253 176.935 176.600 0.137 0.000 1.138 208 E CA 0.164 56.713 56.400 0.250 0.000 0.915 208 E CB 0.284 30.050 29.700 0.109 0.000 1.028 208 E HN 0.733 nan 8.360 nan 0.000 0.423 209 E N 3.495 123.779 120.200 0.139 0.000 2.444 209 E HA 0.144 4.494 4.350 -0.000 0.000 0.203 209 E C 0.166 176.773 176.600 0.012 0.000 0.847 209 E CA -0.296 56.141 56.400 0.061 0.000 1.142 209 E CB 0.323 30.055 29.700 0.054 0.000 1.125 209 E HN 0.504 nan 8.360 nan 0.000 0.521 210 I N 2.566 123.127 120.570 -0.014 0.000 2.710 210 I HA -0.035 4.134 4.170 -0.000 0.000 0.286 210 I C -0.217 175.761 176.117 -0.232 0.000 1.181 210 I CA 0.100 61.298 61.300 -0.170 0.000 1.430 210 I CB 0.576 38.426 38.000 -0.250 0.000 1.367 210 I HN -0.158 nan 8.210 nan 0.000 0.577 211 V N 7.028 126.733 119.914 -0.349 0.000 2.715 211 V HA 0.381 4.501 4.120 -0.000 0.000 0.310 211 V C -0.610 175.156 176.094 -0.547 0.000 1.054 211 V CA -0.614 61.518 62.300 -0.281 0.000 0.928 211 V CB 1.848 33.583 31.823 -0.146 0.000 1.007 211 V HN 0.340 nan 8.190 nan 0.000 0.437 212 F N 3.004 122.787 119.950 -0.278 0.000 2.311 212 F HA 0.495 5.022 4.527 -0.001 0.000 0.371 212 F C 1.048 176.680 175.800 -0.279 0.000 1.083 212 F CA -0.483 57.297 58.000 -0.367 0.000 1.113 212 F CB 1.144 39.637 39.000 -0.846 0.000 1.349 212 F HN 0.403 nan 8.300 nan 0.000 0.470 213 K N 0.583 120.854 120.400 -0.215 0.000 2.348 213 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 213 K C 0.728 177.000 176.600 -0.547 0.000 1.052 213 K CA 0.419 56.472 56.287 -0.388 0.000 1.004 213 K CB 0.369 32.539 32.500 -0.550 0.000 0.873 213 K HN 0.608 nan 8.250 nan 0.000 0.523 214 H N -0.978 117.963 119.070 -0.215 0.000 2.893 214 H HA 0.214 4.770 4.556 -0.001 0.000 0.270 214 H C -0.351 174.851 175.328 -0.209 0.000 1.095 214 H CA 0.040 55.920 56.048 -0.280 0.000 1.186 214 H CB 0.641 30.128 29.762 -0.459 0.000 1.562 214 H HN 0.141 nan 8.280 nan 0.000 0.536 215 H N 0.048 119.221 119.070 0.172 0.000 2.679 215 H HA 0.248 4.804 4.556 -0.001 0.000 0.360 215 H C 0.385 175.871 175.328 0.264 0.000 1.105 215 H CA -0.687 55.487 56.048 0.209 0.000 1.196 215 H CB 2.273 32.191 29.762 0.260 0.000 1.636 215 H HN -0.163 nan 8.280 nan 0.000 0.531 216 K N 1.051 121.667 120.400 0.360 0.000 2.365 216 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 216 K C 0.277 176.965 176.600 0.146 0.000 1.079 216 K CA 0.163 56.607 56.287 0.261 0.000 0.979 216 K CB 0.362 32.945 32.500 0.138 0.000 0.929 216 K HN 0.366 nan 8.250 nan 0.000 0.523 217 N N 1.407 120.186 118.700 0.132 0.000 2.558 217 N HA 0.073 4.813 4.740 -0.000 0.000 0.233 217 N C -1.461 174.072 175.510 0.039 0.000 1.038 217 N CA -0.373 52.677 53.050 0.001 0.000 0.934 217 N CB -0.103 38.384 38.487 -0.000 0.000 1.175 217 N HN 0.033 nan 8.380 nan 0.000 0.512 218 Y N -0.847 119.347 120.300 -0.177 0.000 2.592 218 Y HA 0.633 5.183 4.550 -0.001 0.000 0.334 218 Y C -1.404 174.318 175.900 -0.296 0.000 1.136 218 Y CA -0.985 56.935 58.100 -0.300 0.000 1.042 218 Y CB 0.856 38.901 38.460 -0.691 0.000 1.325 218 Y HN 0.050 nan 8.280 nan 0.000 0.457 219 T N 2.757 117.257 114.554 -0.089 0.000 2.921 219 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 219 T C -1.188 173.521 174.700 0.015 0.000 1.013 219 T CA -0.836 61.215 62.100 -0.082 0.000 0.990 219 T CB 1.680 70.505 68.868 -0.073 0.000 1.023 219 T HN 0.674 nan 8.240 nan 0.000 0.447 220 Q N 2.345 122.169 119.800 0.041 0.000 2.256 220 Q HA 0.648 4.988 4.340 -0.000 0.000 0.254 220 Q C -0.745 175.128 176.000 -0.211 0.000 0.916 220 Q CA -0.463 55.307 55.803 -0.055 0.000 0.932 220 Q CB 1.377 30.167 28.738 0.088 0.000 1.207 220 Q HN 0.489 nan 8.270 nan 0.000 0.426 221 L N 2.824 123.809 121.223 -0.395 0.000 2.346 221 L HA 0.631 4.970 4.340 -0.000 0.000 0.274 221 L C -0.925 175.606 176.870 -0.565 0.000 1.007 221 L CA -0.738 53.937 54.840 -0.275 0.000 0.818 221 L CB 1.003 43.020 42.059 -0.071 0.000 1.284 221 L HN 0.549 nan 8.230 nan 0.000 0.424 222 F N 1.907 121.909 119.950 0.086 0.000 2.556 222 F HA 0.530 5.056 4.527 -0.001 0.000 0.314 222 F C -0.111 175.726 175.800 0.063 0.000 1.106 222 F CA -0.748 57.260 58.000 0.014 0.000 0.911 222 F CB 1.827 40.801 39.000 -0.043 0.000 1.190 222 F HN 0.237 nan 8.300 nan 0.000 0.448 223 F N 0.350 120.414 119.950 0.190 0.000 2.497 223 F HA 1.036 5.565 4.527 0.002 0.000 0.331 223 F C -0.045 175.812 175.800 0.094 0.000 1.060 223 F CA -1.472 56.593 58.000 0.108 0.000 0.989 223 F CB 1.655 40.693 39.000 0.063 0.000 1.245 223 F HN 0.708 nan 8.300 nan 0.000 0.486 224 G N -0.445 108.495 108.800 0.234 0.000 2.368 224 G HA2 0.528 4.488 3.960 -0.000 0.000 0.303 224 G HA3 0.528 4.488 3.960 -0.000 0.000 0.303 224 G C -0.326 174.616 174.900 0.070 0.000 1.590 224 G CA 0.075 45.229 45.100 0.091 0.000 0.938 224 G HN 1.959 nan 8.290 nan 0.000 0.675 225 G N 1.201 110.011 108.800 0.016 0.000 2.629 225 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.313 225 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.313 225 G C 1.012 175.930 174.900 0.030 0.000 1.217 225 G CA 0.878 45.973 45.100 -0.008 0.000 0.994 225 G HN 1.365 nan 8.290 nan 0.000 0.549 226 N N 1.161 119.877 118.700 0.026 0.000 2.398 226 N HA 0.124 4.864 4.740 -0.000 0.000 0.188 226 N C 0.498 176.039 175.510 0.052 0.000 1.122 226 N CA 0.455 53.525 53.050 0.033 0.000 0.866 226 N CB 0.303 38.803 38.487 0.021 0.000 0.970 226 N HN 0.395 nan 8.380 nan 0.000 0.462 227 I N 2.049 122.668 120.570 0.081 0.000 2.304 227 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 227 I C 0.988 177.199 176.117 0.157 0.000 1.018 227 I CA -0.211 61.156 61.300 0.111 0.000 1.260 227 I CB 0.611 38.690 38.000 0.133 0.000 1.390 227 I HN -0.105 nan 8.210 nan 0.000 0.475 228 T N 1.316 115.916 114.554 0.077 0.000 2.927 228 T HA 0.205 4.554 4.350 -0.000 0.000 0.281 228 T C 1.222 175.829 174.700 -0.155 0.000 0.998 228 T CA -0.520 61.563 62.100 -0.028 0.000 1.019 228 T CB 1.817 70.647 68.868 -0.063 0.000 1.061 228 T HN 0.493 nan 8.240 nan 0.000 0.518 229 S N 0.354 115.677 115.700 -0.627 0.000 2.383 229 S HA -0.124 4.345 4.470 -0.000 0.000 0.229 229 S C 2.265 176.726 174.600 -0.232 0.000 1.030 229 S CA 1.401 59.185 58.200 -0.692 0.000 1.002 229 S CB -1.149 61.432 63.200 -1.032 0.000 0.829 229 S HN 0.889 nan 8.310 nan 0.000 0.467 230 A N 1.157 123.878 122.820 -0.166 0.000 1.969 230 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 230 A C 1.856 179.423 177.584 -0.028 0.000 1.169 230 A CA 1.657 53.656 52.037 -0.064 0.000 0.635 230 A CB -0.675 18.304 19.000 -0.035 0.000 0.810 230 A HN 0.528 nan 8.150 nan 0.000 0.445 231 D N -0.317 120.070 120.400 -0.021 0.000 2.144 231 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 231 D C 1.983 178.296 176.300 0.022 0.000 0.984 231 D CA 1.414 55.420 54.000 0.011 0.000 0.834 231 D CB -0.534 40.284 40.800 0.030 0.000 0.955 231 D HN 0.459 nan 8.370 nan 0.000 0.465 232 C N 0.286 119.605 119.300 0.031 0.000 2.457 232 C HA -0.019 4.440 4.460 -0.000 0.000 0.278 232 C C 2.615 177.616 174.990 0.018 0.000 1.309 232 C CA -0.171 58.875 59.018 0.046 0.000 1.735 232 C CB -0.830 26.969 27.740 0.097 0.000 1.992 232 C HN 0.278 nan 8.230 nan 0.000 0.493 233 L N 1.757 122.982 121.223 0.002 0.000 2.056 233 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 233 L C 2.502 179.366 176.870 -0.010 0.000 1.078 233 L CA 1.870 56.707 54.840 -0.005 0.000 0.749 233 L CB -0.870 41.189 42.059 -0.000 0.000 0.901 233 L HN 0.334 nan 8.230 nan 0.000 0.433 234 K N -1.605 118.793 120.400 -0.004 0.000 2.057 234 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 234 K C 2.338 178.939 176.600 0.002 0.000 1.049 234 K CA 1.570 57.856 56.287 -0.002 0.000 0.931 234 K CB -0.232 32.270 32.500 0.003 0.000 0.714 234 K HN 0.311 nan 8.250 nan 0.000 0.440 235 S N 0.069 115.774 115.700 0.008 0.000 2.355 235 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 235 S C 2.191 176.794 174.600 0.006 0.000 1.031 235 S CA 1.263 59.470 58.200 0.011 0.000 0.993 235 S CB -0.719 62.492 63.200 0.019 0.000 0.859 235 S HN 0.615 nan 8.310 nan 0.000 0.453 236 C N 1.563 120.863 119.300 0.000 0.000 2.391 236 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 236 C C 2.413 177.397 174.990 -0.010 0.000 1.217 236 C CA 1.229 60.242 59.018 -0.008 0.000 1.766 236 C CB -1.770 25.957 27.740 -0.021 0.000 2.046 236 C HN 0.693 nan 8.230 nan 0.000 0.475 237 L N -0.250 120.965 121.223 -0.013 0.000 2.456 237 L HA -0.011 4.329 4.340 -0.000 0.000 0.224 237 L C 2.523 179.407 176.870 0.024 0.000 1.148 237 L CA 1.088 55.931 54.840 0.006 0.000 0.825 237 L CB -0.488 41.570 42.059 -0.002 0.000 0.937 237 L HN 0.364 nan 8.230 nan 0.000 0.450 238 R N -0.743 119.765 120.500 0.014 0.000 2.393 238 R HA 0.205 4.544 4.340 -0.000 0.000 0.244 238 R C 1.044 177.352 176.300 0.013 0.000 0.920 238 R CA 0.024 56.132 56.100 0.013 0.000 1.076 238 R CB 0.271 30.576 30.300 0.009 0.000 1.119 238 R HN 0.305 nan 8.270 nan 0.000 0.524 239 M N 0.020 119.630 119.600 0.016 0.000 2.405 239 M HA 0.205 4.685 4.480 -0.000 0.000 0.292 239 M C -0.110 176.201 176.300 0.019 0.000 1.111 239 M CA -0.359 54.948 55.300 0.011 0.000 0.979 239 M CB 0.792 33.395 32.600 0.005 0.000 1.426 239 M HN -0.156 nan 8.290 nan 0.000 0.509 240 R N 1.751 122.271 120.500 0.033 0.000 3.188 240 R HA -0.108 4.232 4.340 -0.000 0.000 0.247 240 R C -2.806 173.528 176.300 0.057 0.000 0.918 240 R CA 0.176 56.301 56.100 0.043 0.000 0.629 240 R CB -1.613 28.698 30.300 0.018 0.000 1.087 240 R HN 0.185 nan 8.270 nan 0.000 0.462 241 P HA 0.222 nan 4.420 nan 0.000 0.281 241 P C -0.396 177.000 177.300 0.159 0.000 1.249 241 P CA -0.335 62.828 63.100 0.106 0.000 0.810 241 P CB 0.983 32.733 31.700 0.083 0.000 1.008 242 D N 0.585 121.049 120.400 0.107 0.000 2.262 242 D HA 0.040 4.680 4.640 -0.000 0.000 0.212 242 D C 0.395 176.792 176.300 0.162 0.000 0.964 242 D CA 1.064 55.123 54.000 0.098 0.000 0.875 242 D CB 0.426 41.242 40.800 0.026 0.000 0.996 242 D HN 0.247 nan 8.370 nan 0.000 0.497 243 R N 0.546 121.121 120.500 0.124 0.000 2.621 243 R HA 0.545 4.885 4.340 -0.000 0.000 0.292 243 R C -0.538 175.813 176.300 0.086 0.000 0.969 243 R CA -0.569 55.600 56.100 0.115 0.000 0.887 243 R CB 2.091 32.441 30.300 0.083 0.000 1.180 243 R HN -0.044 nan 8.270 nan 0.000 0.450 244 I N 4.258 124.861 120.570 0.055 0.000 2.382 244 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 244 I C 0.085 176.242 176.117 0.067 0.000 1.002 244 I CA -0.496 60.818 61.300 0.023 0.000 1.135 244 I CB 1.430 39.383 38.000 -0.077 0.000 1.288 244 I HN 0.334 nan 8.210 nan 0.000 0.448 245 I N 7.014 127.627 120.570 0.072 0.000 2.307 245 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 245 I C -0.697 175.445 176.117 0.042 0.000 1.021 245 I CA -0.702 60.633 61.300 0.057 0.000 1.224 245 I CB 1.448 39.472 38.000 0.040 0.000 1.376 245 I HN 0.323 nan 8.210 nan 0.000 0.470 246 L N 6.690 127.931 121.223 0.031 0.000 2.264 246 L HA 0.452 4.792 4.340 -0.000 0.000 0.287 246 L C 1.223 178.088 176.870 -0.008 0.000 1.039 246 L CA 0.250 55.095 54.840 0.009 0.000 0.829 246 L CB 0.906 42.945 42.059 -0.034 0.000 1.211 246 L HN 0.700 nan 8.230 nan 0.000 0.427 247 G N 3.878 112.696 108.800 0.031 0.000 2.574 247 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 247 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 247 G C 0.427 175.339 174.900 0.019 0.000 1.173 247 G CA 0.785 45.907 45.100 0.036 0.000 0.772 247 G HN 0.595 nan 8.290 nan 0.000 0.585 248 E N -1.492 118.719 120.200 0.017 0.000 2.363 248 E HA 0.427 4.776 4.350 -0.000 0.000 0.281 248 E C -1.835 174.717 176.600 -0.079 0.000 0.953 248 E CA -0.915 55.468 56.400 -0.027 0.000 0.778 248 E CB 1.356 31.060 29.700 0.008 0.000 1.220 248 E HN -0.037 nan 8.360 nan 0.000 0.431 249 L N 3.765 124.899 121.223 -0.148 0.000 2.289 249 L HA 0.477 4.816 4.340 -0.000 0.000 0.285 249 L C 0.912 177.699 176.870 -0.139 0.000 1.049 249 L CA 0.353 55.091 54.840 -0.170 0.000 0.804 249 L CB 1.122 43.030 42.059 -0.252 0.000 1.195 249 L HN 0.691 nan 8.230 nan 0.000 0.428 250 R N 0.617 121.054 120.500 -0.105 0.000 2.437 250 R HA 0.250 4.590 4.340 -0.000 0.000 0.184 250 R C 0.535 176.799 176.300 -0.059 0.000 0.850 250 R CA 0.719 56.763 56.100 -0.093 0.000 1.073 250 R CB 0.517 30.779 30.300 -0.063 0.000 1.336 250 R HN 0.768 nan 8.270 nan 0.000 0.640 251 S N -0.505 115.170 115.700 -0.043 0.000 4.228 251 S HA 0.061 4.531 4.470 -0.000 0.000 0.207 251 S C 1.352 175.962 174.600 0.016 0.000 1.152 251 S CA 0.059 58.251 58.200 -0.013 0.000 1.645 251 S CB -0.005 63.190 63.200 -0.009 0.000 1.307 251 S HN 0.106 nan 8.310 nan 0.000 0.761 252 S N 2.325 118.039 115.700 0.024 0.000 2.469 252 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 252 S C 1.658 176.320 174.600 0.104 0.000 0.998 252 S CA 1.232 59.472 58.200 0.067 0.000 0.957 252 S CB -0.863 62.366 63.200 0.048 0.000 0.764 252 S HN 0.749 nan 8.310 nan 0.000 0.514 253 E N 2.247 122.474 120.200 0.045 0.000 2.409 253 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 253 E C 1.805 178.496 176.600 0.153 0.000 1.024 253 E CA 0.957 57.387 56.400 0.051 0.000 0.861 253 E CB -0.673 28.986 29.700 -0.067 0.000 0.788 253 E HN 0.625 nan 8.360 nan 0.000 0.521 254 A N 0.566 123.491 122.820 0.175 0.000 1.978 254 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 254 A C 1.908 179.844 177.584 0.587 0.000 1.170 254 A CA 1.316 53.540 52.037 0.312 0.000 0.636 254 A CB -0.797 18.314 19.000 0.185 0.000 0.810 254 A HN 0.369 nan 8.150 nan 0.000 0.448 255 Y N 0.738 121.228 120.300 0.318 0.000 2.420 255 Y HA -0.045 4.509 4.550 0.007 0.000 0.292 255 Y C 1.774 177.826 175.900 0.252 0.000 1.119 255 Y CA 0.904 59.190 58.100 0.309 0.000 1.229 255 Y CB 0.065 38.635 38.460 0.184 0.000 1.026 255 Y HN 0.377 nan 8.280 nan 0.000 0.554 256 D N -0.389 120.122 120.400 0.185 0.000 2.117 256 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 256 D C 1.998 178.341 176.300 0.072 0.000 0.987 256 D CA 1.467 55.510 54.000 0.072 0.000 0.829 256 D CB -0.669 40.179 40.800 0.080 0.000 0.961 256 D HN 0.404 nan 8.370 nan 0.000 0.460 257 F N 0.989 120.963 119.950 0.040 0.000 2.171 257 F HA -0.259 4.267 4.527 -0.002 0.000 0.300 257 F C 2.289 178.122 175.800 0.056 0.000 1.090 257 F CA 0.996 59.033 58.000 0.061 0.000 1.293 257 F CB -0.459 38.618 39.000 0.129 0.000 1.013 257 F HN -0.100 nan 8.300 nan 0.000 0.486 258 Y N 1.476 121.696 120.300 -0.133 0.000 2.145 258 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 258 Y C 2.402 177.996 175.900 -0.510 0.000 1.145 258 Y CA 2.229 60.048 58.100 -0.469 0.000 1.148 258 Y CB -0.945 37.126 38.460 -0.648 0.000 0.981 258 Y HN 0.070 nan 8.280 nan 0.000 0.507 259 N N -0.113 118.263 118.700 -0.539 0.000 2.223 259 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 259 N C 1.925 177.212 175.510 -0.370 0.000 1.016 259 N CA 1.537 54.302 53.050 -0.475 0.000 0.863 259 N CB -0.241 38.063 38.487 -0.304 0.000 0.983 259 N HN 0.303 nan 8.380 nan 0.000 0.429 260 V N 1.456 121.185 119.914 -0.309 0.000 2.295 260 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 260 V C 2.306 178.234 176.094 -0.276 0.000 1.049 260 V CA 1.145 63.302 62.300 -0.237 0.000 1.024 260 V CB -0.383 31.322 31.823 -0.197 0.000 0.648 260 V HN 0.169 nan 8.190 nan 0.000 0.447 261 L N -0.721 120.230 121.223 -0.453 0.000 2.131 261 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 261 L C 2.372 179.013 176.870 -0.383 0.000 1.092 261 L CA 1.738 56.324 54.840 -0.423 0.000 0.759 261 L CB -1.288 40.439 42.059 -0.554 0.000 0.903 261 L HN 0.386 nan 8.230 nan 0.000 0.435 262 C N -1.720 117.271 119.300 -0.514 0.000 2.468 262 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 262 C C 2.512 177.357 174.990 -0.242 0.000 1.400 262 C CA 0.460 59.226 59.018 -0.421 0.000 1.770 262 C CB -0.813 26.600 27.740 -0.545 0.000 1.905 262 C HN 0.446 nan 8.230 nan 0.000 0.519 263 S N -0.075 115.506 115.700 -0.198 0.000 2.660 263 S HA 0.246 4.716 4.470 -0.000 0.000 0.223 263 S C 1.573 176.127 174.600 -0.077 0.000 0.963 263 S CA 0.868 59.001 58.200 -0.111 0.000 0.932 263 S CB -0.265 62.890 63.200 -0.075 0.000 0.775 263 S HN 0.863 nan 8.310 nan 0.000 0.531 264 G N 1.395 110.139 108.800 -0.093 0.000 2.132 264 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.234 264 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.234 264 G C -0.118 174.728 174.900 -0.089 0.000 0.989 264 G CA -0.282 44.766 45.100 -0.087 0.000 0.676 264 G HN 0.562 nan 8.290 nan 0.000 0.522 265 H N 1.200 120.209 119.070 -0.102 0.000 2.668 265 H HA 0.624 5.180 4.556 -0.000 0.000 0.303 265 H C 0.656 175.941 175.328 -0.072 0.000 1.074 265 H CA 1.009 57.011 56.048 -0.077 0.000 1.406 265 H CB 1.057 30.773 29.762 -0.077 0.000 1.442 265 H HN 0.752 nan 8.280 nan 0.000 0.482 266 K N 0.876 121.315 120.400 0.064 0.000 2.288 266 K HA 0.559 4.879 4.320 -0.000 0.000 0.234 266 K C 0.862 177.546 176.600 0.141 0.000 1.037 266 K CA -0.614 55.714 56.287 0.069 0.000 0.914 266 K CB 0.064 32.573 32.500 0.015 0.000 1.197 266 K HN 0.775 nan 8.250 nan 0.000 0.471 267 G N 1.222 110.086 108.800 0.107 0.000 2.298 267 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.287 267 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.287 267 G C 0.275 175.255 174.900 0.133 0.000 1.075 267 G CA 0.831 46.000 45.100 0.115 0.000 0.960 267 G HN 1.759 nan 8.290 nan 0.000 0.502 268 T N -2.454 112.184 114.554 0.140 0.000 2.907 268 T HA 0.751 5.101 4.350 -0.000 0.000 0.284 268 T C -0.350 174.459 174.700 0.181 0.000 1.004 268 T CA -0.964 61.237 62.100 0.168 0.000 1.063 268 T CB 2.732 71.738 68.868 0.230 0.000 0.992 268 T HN 1.064 nan 8.240 nan 0.000 0.483 269 L N 1.705 123.020 121.223 0.154 0.000 2.438 269 L HA 0.785 5.124 4.340 -0.000 0.000 0.270 269 L C -0.338 176.567 176.870 0.059 0.000 0.972 269 L CA 0.091 54.992 54.840 0.102 0.000 0.831 269 L CB 2.013 44.110 42.059 0.064 0.000 1.273 269 L HN 1.120 nan 8.230 nan 0.000 0.405 270 T N 1.829 116.392 114.554 0.015 0.000 2.762 270 T HA 0.826 5.176 4.350 -0.000 0.000 0.301 270 T C -1.103 173.555 174.700 -0.070 0.000 1.299 270 T CA 0.237 62.287 62.100 -0.083 0.000 1.005 270 T CB 1.542 70.229 68.868 -0.303 0.000 1.377 270 T HN 0.838 nan 8.240 nan 0.000 0.504 271 T N 0.688 115.193 114.554 -0.083 0.000 2.906 271 T HA 0.845 5.195 4.350 -0.000 0.000 0.295 271 T C -0.876 173.783 174.700 -0.068 0.000 1.075 271 T CA -0.782 61.294 62.100 -0.041 0.000 1.005 271 T CB 1.342 70.223 68.868 0.023 0.000 1.136 271 T HN 0.920 nan 8.240 nan 0.000 0.498 272 L N -1.646 119.563 121.223 -0.023 0.000 2.600 272 L HA 0.648 4.988 4.340 -0.000 0.000 0.257 272 L C -1.055 175.909 176.870 0.157 0.000 1.048 272 L CA -1.391 53.443 54.840 -0.010 0.000 0.869 272 L CB 1.436 43.434 42.059 -0.102 0.000 1.482 272 L HN 0.826 nan 8.230 nan 0.000 0.408 273 H N 0.830 119.877 119.070 -0.039 0.000 2.723 273 H HA 0.779 5.335 4.556 0.000 0.000 0.294 273 H C -0.416 174.900 175.328 -0.020 0.000 1.079 273 H CA -0.203 55.836 56.048 -0.015 0.000 1.411 273 H CB 1.144 30.907 29.762 0.000 0.000 1.439 273 H HN 0.897 nan 8.280 nan 0.000 0.474 274 A N 2.125 125.003 122.820 0.095 0.000 2.612 274 A HA 0.495 4.815 4.320 -0.000 0.000 0.293 274 A C 0.744 178.348 177.584 0.032 0.000 1.075 274 A CA -0.169 51.884 52.037 0.028 0.000 0.680 274 A CB 0.964 19.939 19.000 -0.040 0.000 1.279 274 A HN 0.736 nan 8.150 nan 0.000 0.411 275 G N -0.416 108.321 108.800 -0.105 0.000 3.020 275 G HA2 0.475 4.435 3.960 -0.000 0.000 0.217 275 G HA3 0.475 4.435 3.960 -0.000 0.000 0.217 275 G C 0.462 174.863 174.900 -0.832 0.000 1.144 275 G CA 1.188 46.133 45.100 -0.259 0.000 0.760 275 G HN 2.021 nan 8.290 nan 0.000 0.548 276 S N -1.718 113.616 115.700 -0.610 0.000 2.656 276 S HA 0.364 4.834 4.470 -0.000 0.000 0.265 276 S C 1.116 175.545 174.600 -0.284 0.000 1.132 276 S CA 0.638 58.524 58.200 -0.522 0.000 0.819 276 S CB 0.700 63.719 63.200 -0.302 0.000 1.119 276 S HN 0.484 nan 8.310 nan 0.000 0.476 277 S N 0.302 115.874 115.700 -0.212 0.000 2.383 277 S HA -0.105 4.364 4.470 -0.000 0.000 0.227 277 S C 1.546 175.993 174.600 -0.256 0.000 1.026 277 S CA 1.666 59.687 58.200 -0.298 0.000 0.981 277 S CB -0.872 62.148 63.200 -0.299 0.000 0.818 277 S HN 0.778 nan 8.310 nan 0.000 0.472 278 E N 1.746 121.902 120.200 -0.073 0.000 2.106 278 E HA -0.090 4.259 4.350 -0.000 0.000 0.192 278 E C 1.970 178.590 176.600 0.033 0.000 0.984 278 E CA 1.509 57.948 56.400 0.065 0.000 0.806 278 E CB -0.407 29.324 29.700 0.052 0.000 0.750 278 E HN 0.766 nan 8.360 nan 0.000 0.458 279 E N -0.420 119.749 120.200 -0.052 0.000 2.204 279 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 279 E C 1.887 178.436 176.600 -0.085 0.000 0.989 279 E CA 0.682 57.053 56.400 -0.049 0.000 0.824 279 E CB -0.083 29.569 29.700 -0.081 0.000 0.756 279 E HN 0.345 nan 8.360 nan 0.000 0.477 280 A N 0.748 123.453 122.820 -0.191 0.000 1.898 280 A HA -0.121 4.198 4.320 -0.000 0.000 0.216 280 A C 1.859 179.249 177.584 -0.323 0.000 1.181 280 A CA 0.905 52.765 52.037 -0.295 0.000 0.620 280 A CB -0.697 18.039 19.000 -0.440 0.000 0.819 280 A HN 0.177 nan 8.150 nan 0.000 0.442 281 F N 0.020 119.879 119.950 -0.152 0.000 2.134 281 F HA -0.132 4.393 4.527 -0.002 0.000 0.299 281 F C 2.158 177.878 175.800 -0.133 0.000 1.097 281 F CA 1.232 59.137 58.000 -0.159 0.000 1.264 281 F CB -0.327 38.604 39.000 -0.115 0.000 1.001 281 F HN 0.120 nan 8.300 nan 0.000 0.479 282 I N -0.401 120.251 120.570 0.137 0.000 2.179 282 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 282 I C 2.523 178.717 176.117 0.130 0.000 1.088 282 I CA 1.116 62.535 61.300 0.199 0.000 1.357 282 I CB -0.358 37.771 38.000 0.214 0.000 1.051 282 I HN -0.027 nan 8.210 nan 0.000 0.409 283 R N 1.124 121.636 120.500 0.021 0.000 2.081 283 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 283 R C 2.153 178.404 176.300 -0.082 0.000 1.131 283 R CA 1.545 57.631 56.100 -0.022 0.000 0.960 283 R CB -0.738 29.529 30.300 -0.054 0.000 0.856 283 R HN 0.275 nan 8.270 nan 0.000 0.436 284 L N -0.574 120.521 121.223 -0.213 0.000 2.012 284 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 284 L C 2.414 179.130 176.870 -0.257 0.000 1.073 284 L CA 1.643 56.218 54.840 -0.442 0.000 0.748 284 L CB -0.592 40.852 42.059 -1.025 0.000 0.891 284 L HN 0.301 nan 8.230 nan 0.000 0.431 285 A N 0.002 122.764 122.820 -0.097 0.000 1.898 285 A HA -0.214 4.105 4.320 -0.000 0.000 0.216 285 A C 1.996 179.673 177.584 0.155 0.000 1.181 285 A CA 2.048 54.129 52.037 0.074 0.000 0.620 285 A CB -0.788 18.129 19.000 -0.138 0.000 0.819 285 A HN 0.529 nan 8.150 nan 0.000 0.442 286 N N -0.653 118.157 118.700 0.183 0.000 2.188 286 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 286 N C 1.851 177.406 175.510 0.075 0.000 1.018 286 N CA 1.544 54.682 53.050 0.147 0.000 0.858 286 N CB -0.245 38.310 38.487 0.115 0.000 0.989 286 N HN 0.461 nan 8.380 nan 0.000 0.426 287 M N 0.224 119.852 119.600 0.047 0.000 2.175 287 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 287 M C 2.005 178.354 176.300 0.081 0.000 1.063 287 M CA 1.123 56.446 55.300 0.038 0.000 1.119 287 M CB -0.084 32.518 32.600 0.003 0.000 1.377 287 M HN 0.062 nan 8.290 nan 0.000 0.415 288 S N 0.159 115.940 115.700 0.134 0.000 2.399 288 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 288 S C 2.021 176.626 174.600 0.009 0.000 1.022 288 S CA 1.284 59.594 58.200 0.184 0.000 0.983 288 S CB -0.244 63.165 63.200 0.348 0.000 0.803 288 S HN 0.397 nan 8.310 nan 0.000 0.480 289 S N 1.829 117.534 115.700 0.008 0.000 2.402 289 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 289 S C 2.077 176.664 174.600 -0.022 0.000 1.030 289 S CA 1.376 59.563 58.200 -0.023 0.000 1.003 289 S CB -0.371 62.851 63.200 0.037 0.000 0.813 289 S HN 0.785 nan 8.310 nan 0.000 0.477 290 S N 0.944 116.648 115.700 0.006 0.000 2.607 290 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 290 S C 0.327 174.935 174.600 0.013 0.000 0.969 290 S CA -0.160 58.046 58.200 0.009 0.000 0.927 290 S CB -0.366 62.844 63.200 0.016 0.000 0.772 290 S HN 0.388 nan 8.310 nan 0.000 0.533 291 N N 0.979 119.686 118.700 0.012 0.000 2.487 291 N HA 0.379 5.119 4.740 -0.000 0.000 0.292 291 N C 0.856 176.375 175.510 0.015 0.000 1.108 291 N CA -0.099 52.975 53.050 0.040 0.000 0.956 291 N CB 1.514 40.075 38.487 0.123 0.000 1.176 291 N HN -0.003 nan 8.380 nan 0.000 0.484 292 S N 1.836 117.561 115.700 0.042 0.000 2.369 292 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 292 S C 1.729 176.348 174.600 0.032 0.000 1.043 292 S CA 1.836 60.056 58.200 0.035 0.000 1.074 292 S CB -0.653 62.575 63.200 0.046 0.000 0.962 292 S HN 0.768 nan 8.310 nan 0.000 0.433 293 A N 0.702 123.571 122.820 0.082 0.000 2.070 293 A HA 0.260 4.580 4.320 -0.000 0.000 0.220 293 A C 2.020 179.594 177.584 -0.017 0.000 1.159 293 A CA 1.502 53.603 52.037 0.108 0.000 0.656 293 A CB -0.566 18.603 19.000 0.282 0.000 0.800 293 A HN 0.542 nan 8.150 nan 0.000 0.453 294 A N -1.415 121.294 122.820 -0.185 0.000 2.348 294 A HA 0.222 4.541 4.320 -0.000 0.000 0.224 294 A C 1.775 179.245 177.584 -0.189 0.000 1.227 294 A CA -0.121 51.681 52.037 -0.392 0.000 0.885 294 A CB -0.167 18.355 19.000 -0.797 0.000 0.933 294 A HN 0.261 nan 8.150 nan 0.000 0.506 295 R N 1.094 121.536 120.500 -0.096 0.000 2.159 295 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 295 R C 0.002 176.277 176.300 -0.042 0.000 1.131 295 R CA 0.911 56.979 56.100 -0.053 0.000 0.982 295 R CB -0.380 29.904 30.300 -0.026 0.000 0.868 295 R HN 0.482 nan 8.270 nan 0.000 0.453 296 N N 0.265 118.939 118.700 -0.043 0.000 2.328 296 N HA 0.194 4.933 4.740 -0.000 0.000 0.247 296 N C -0.275 175.214 175.510 -0.035 0.000 1.165 296 N CA 0.023 53.057 53.050 -0.028 0.000 0.873 296 N CB 0.992 39.470 38.487 -0.014 0.000 1.125 296 N HN 0.121 nan 8.380 nan 0.000 0.513 297 I N 1.163 121.695 120.570 -0.062 0.000 2.377 297 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 297 I C 0.375 176.470 176.117 -0.036 0.000 0.987 297 I CA -0.725 60.533 61.300 -0.070 0.000 1.185 297 I CB 1.497 39.407 38.000 -0.149 0.000 1.341 297 I HN -0.318 nan 8.210 nan 0.000 0.455 298 K N 4.702 125.093 120.400 -0.015 0.000 2.451 298 K HA -0.028 4.292 4.320 -0.000 0.000 0.280 298 K C 0.784 177.409 176.600 0.042 0.000 1.020 298 K CA 0.006 56.310 56.287 0.029 0.000 1.008 298 K CB 0.613 33.126 32.500 0.022 0.000 0.917 298 K HN 0.502 nan 8.250 nan 0.000 0.478 299 F N 3.432 123.361 119.950 -0.035 0.000 2.115 299 F HA -0.282 4.242 4.527 -0.005 0.000 0.300 299 F C 1.450 177.244 175.800 -0.010 0.000 1.092 299 F CA 1.919 59.905 58.000 -0.023 0.000 1.245 299 F CB 0.147 39.138 39.000 -0.015 0.000 0.995 299 F HN 0.623 nan 8.300 nan 0.000 0.481 300 E N 0.010 120.193 120.200 -0.027 0.000 2.150 300 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 300 E C 2.357 178.861 176.600 -0.161 0.000 0.985 300 E CA 1.426 57.758 56.400 -0.114 0.000 0.814 300 E CB -0.474 29.247 29.700 0.036 0.000 0.752 300 E HN 0.349 nan 8.360 nan 0.000 0.466 301 S N 0.324 115.954 115.700 -0.117 0.000 2.387 301 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 301 S C 1.906 176.401 174.600 -0.175 0.000 1.026 301 S CA 0.544 58.675 58.200 -0.114 0.000 0.972 301 S CB -0.178 62.978 63.200 -0.074 0.000 0.814 301 S HN 0.152 nan 8.310 nan 0.000 0.477 302 L N 1.185 122.280 121.223 -0.214 0.000 2.012 302 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 302 L C 2.323 179.117 176.870 -0.127 0.000 1.073 302 L CA 1.201 55.909 54.840 -0.219 0.000 0.748 302 L CB -0.489 41.472 42.059 -0.163 0.000 0.891 302 L HN 0.313 nan 8.230 nan 0.000 0.431 303 I N -0.444 119.959 120.570 -0.279 0.000 2.142 303 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 303 I C 2.582 178.613 176.117 -0.143 0.000 1.078 303 I CA 1.311 62.483 61.300 -0.214 0.000 1.343 303 I CB -0.378 37.360 38.000 -0.437 0.000 1.046 303 I HN 0.345 nan 8.210 nan 0.000 0.405 304 E N 0.668 120.769 120.200 -0.165 0.000 2.153 304 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 304 E C 2.121 178.673 176.600 -0.080 0.000 0.988 304 E CA 1.216 57.537 56.400 -0.131 0.000 0.811 304 E CB -0.382 29.259 29.700 -0.098 0.000 0.746 304 E HN 0.563 nan 8.360 nan 0.000 0.466 305 G N 0.213 108.957 108.800 -0.094 0.000 2.402 305 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 305 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 305 G C 1.443 176.382 174.900 0.066 0.000 1.162 305 G CA 0.289 45.357 45.100 -0.055 0.000 0.777 305 G HN 0.185 nan 8.290 nan 0.000 0.539 306 F N 1.025 121.042 119.950 0.111 0.000 2.186 306 F HA 0.082 4.607 4.527 -0.004 0.000 0.299 306 F C 2.744 178.667 175.800 0.204 0.000 1.090 306 F CA 1.232 59.396 58.000 0.274 0.000 1.307 306 F CB 0.069 39.300 39.000 0.385 0.000 1.019 306 F HN 0.021 nan 8.300 nan 0.000 0.489 307 K N -0.156 120.237 120.400 -0.012 0.000 2.211 307 K HA -0.151 4.168 4.320 -0.000 0.000 0.203 307 K C 1.183 177.789 176.600 0.011 0.000 1.050 307 K CA 1.286 57.393 56.287 -0.301 0.000 0.945 307 K CB -0.204 31.965 32.500 -0.553 0.000 0.732 307 K HN 0.192 nan 8.250 nan 0.000 0.451 308 D N 0.367 120.793 120.400 0.044 0.000 2.317 308 D HA -0.015 4.624 4.640 -0.000 0.000 0.211 308 D C 1.481 177.835 176.300 0.090 0.000 0.966 308 D CA 0.834 54.868 54.000 0.058 0.000 0.876 308 D CB 0.358 41.177 40.800 0.030 0.000 0.927 308 D HN 0.173 nan 8.370 nan 0.000 0.519 309 L N -0.239 121.072 121.223 0.148 0.000 2.717 309 L HA 0.153 4.493 4.340 -0.000 0.000 0.239 309 L C 0.241 177.230 176.870 0.199 0.000 1.086 309 L CA -0.034 54.877 54.840 0.118 0.000 0.897 309 L CB 1.169 43.240 42.059 0.020 0.000 1.214 309 L HN -0.162 nan 8.230 nan 0.000 0.508 310 I N 0.957 121.737 120.570 0.351 0.000 2.352 310 I HA 0.053 4.223 4.170 -0.000 0.000 0.290 310 I C 0.638 176.980 176.117 0.374 0.000 1.036 310 I CA 0.305 61.841 61.300 0.393 0.000 1.336 310 I CB 1.005 39.308 38.000 0.505 0.000 1.407 310 I HN 0.104 nan 8.210 nan 0.000 0.497 311 D N 5.498 126.054 120.400 0.260 0.000 2.149 311 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 311 D C 0.481 176.897 176.300 0.193 0.000 0.967 311 D CA 1.383 55.500 54.000 0.196 0.000 0.848 311 D CB 0.488 41.365 40.800 0.129 0.000 0.998 311 D HN 0.408 nan 8.370 nan 0.000 0.474 312 M N 0.492 120.207 119.600 0.191 0.000 2.386 312 M HA 0.430 4.910 4.480 -0.000 0.000 0.293 312 M C -1.190 175.180 176.300 0.115 0.000 1.120 312 M CA -0.368 55.004 55.300 0.119 0.000 0.909 312 M CB 3.523 36.133 32.600 0.017 0.000 1.661 312 M HN -0.275 nan 8.290 nan 0.000 0.452 313 I N 2.695 123.336 120.570 0.118 0.000 2.447 313 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 313 I C -0.952 175.072 176.117 -0.155 0.000 1.023 313 I CA -1.039 60.251 61.300 -0.016 0.000 1.083 313 I CB 2.079 40.030 38.000 -0.083 0.000 1.245 313 I HN 0.304 nan 8.210 nan 0.000 0.434 314 V N 5.450 125.263 119.914 -0.169 0.000 2.347 314 V HA 0.274 4.394 4.120 -0.000 0.000 0.280 314 V C -0.046 176.012 176.094 -0.060 0.000 1.021 314 V CA -0.532 61.659 62.300 -0.182 0.000 0.847 314 V CB 1.117 32.879 31.823 -0.102 0.000 0.990 314 V HN 0.639 nan 8.190 nan 0.000 0.444 315 H N 6.011 125.004 119.070 -0.128 0.000 2.467 315 H HA 0.582 5.138 4.556 -0.000 0.000 0.326 315 H C -1.106 174.113 175.328 -0.182 0.000 1.094 315 H CA -0.652 55.316 56.048 -0.134 0.000 1.253 315 H CB 1.544 31.236 29.762 -0.116 0.000 1.439 315 H HN 0.546 nan 8.280 nan 0.000 0.479 316 I N 5.251 125.289 120.570 -0.886 0.000 2.378 316 I HA 0.082 4.251 4.170 -0.000 0.000 0.291 316 I C 0.339 175.967 176.117 -0.815 0.000 0.992 316 I CA -0.978 59.920 61.300 -0.669 0.000 1.154 316 I CB 1.430 39.232 38.000 -0.331 0.000 1.315 316 I HN 0.649 nan 8.210 nan 0.000 0.448 317 N N 4.393 122.785 118.700 -0.514 0.000 2.328 317 N HA 0.065 4.804 4.740 -0.000 0.000 0.277 317 N C 0.680 175.935 175.510 -0.425 0.000 1.286 317 N CA 0.051 52.854 53.050 -0.413 0.000 0.949 317 N CB 0.197 38.592 38.487 -0.154 0.000 1.136 317 N HN 0.448 nan 8.380 nan 0.000 0.550 318 H N -1.877 117.064 119.070 -0.215 0.000 2.547 318 H HA 0.014 4.569 4.556 -0.001 0.000 0.272 318 H C 0.160 175.253 175.328 -0.393 0.000 0.989 318 H CA 0.731 56.596 56.048 -0.306 0.000 1.214 318 H CB -0.025 29.526 29.762 -0.352 0.000 1.389 318 H HN 0.543 nan 8.280 nan 0.000 0.577 319 H N 0.619 119.703 119.070 0.023 0.000 2.487 319 H HA 0.158 4.714 4.556 -0.000 0.000 0.290 319 H C 0.374 175.682 175.328 -0.033 0.000 1.081 319 H CA -0.194 55.853 56.048 -0.001 0.000 1.116 319 H CB 0.460 30.218 29.762 -0.006 0.000 1.560 319 H HN 0.199 nan 8.280 nan 0.000 0.548 320 K N 0.915 121.321 120.400 0.010 0.000 3.117 320 K HA -0.194 4.125 4.320 -0.000 0.000 0.269 320 K C -0.298 176.309 176.600 0.011 0.000 1.098 320 K CA 0.442 56.755 56.287 0.044 0.000 0.785 320 K CB -1.026 31.539 32.500 0.109 0.000 1.242 320 K HN 0.485 nan 8.250 nan 0.000 0.491 321 Q N -0.145 119.536 119.800 -0.199 0.000 2.365 321 Q HA 0.323 4.663 4.340 -0.000 0.000 0.269 321 Q C -0.516 175.053 176.000 -0.719 0.000 1.061 321 Q CA -0.801 54.707 55.803 -0.491 0.000 0.816 321 Q CB 2.657 31.238 28.738 -0.262 0.000 1.325 321 Q HN 0.329 nan 8.270 nan 0.000 0.446 322 C N 2.955 121.520 119.300 -1.226 0.000 2.651 322 C HA 0.076 4.536 4.460 -0.000 0.000 0.410 322 C C 0.844 175.642 174.990 -0.320 0.000 1.372 322 C CA -0.008 58.551 59.018 -0.765 0.000 1.707 322 C CB -0.779 26.498 27.740 -0.772 0.000 2.501 322 C HN 0.911 nan 8.230 nan 0.000 0.598 323 D N 2.648 122.959 120.400 -0.148 0.000 2.407 323 D HA 0.118 4.758 4.640 -0.000 0.000 0.208 323 D C 0.238 176.575 176.300 0.061 0.000 1.083 323 D CA 0.389 54.379 54.000 -0.017 0.000 0.844 323 D CB -0.006 40.809 40.800 0.026 0.000 0.967 323 D HN 0.758 nan 8.370 nan 0.000 0.506 324 E N -0.427 119.830 120.200 0.096 0.000 2.287 324 E HA 0.277 4.627 4.350 -0.000 0.000 0.274 324 E C -1.812 174.904 176.600 0.194 0.000 0.896 324 E CA -0.675 55.811 56.400 0.144 0.000 0.788 324 E CB 1.395 31.163 29.700 0.114 0.000 1.244 324 E HN 0.002 nan 8.360 nan 0.000 0.408 325 F N 5.962 125.976 119.950 0.107 0.000 2.363 325 F HA 0.277 4.804 4.527 0.001 0.000 0.366 325 F C -1.030 174.863 175.800 0.155 0.000 1.083 325 F CA -0.681 57.401 58.000 0.136 0.000 1.176 325 F CB 0.407 39.484 39.000 0.127 0.000 1.432 325 F HN 0.492 nan 8.300 nan 0.000 0.482 326 Y N 6.399 126.730 120.300 0.051 0.000 2.496 326 Y HA 0.447 4.997 4.550 0.001 0.000 0.334 326 Y C -0.650 175.321 175.900 0.118 0.000 1.080 326 Y CA -0.395 57.763 58.100 0.097 0.000 1.355 326 Y CB 0.276 38.774 38.460 0.063 0.000 1.193 326 Y HN 0.308 nan 8.280 nan 0.000 0.523 327 I N 7.259 127.571 120.570 -0.431 0.000 2.474 327 I HA 0.307 4.476 4.170 -0.000 0.000 0.294 327 I C -0.058 175.634 176.117 -0.707 0.000 1.005 327 I CA -1.215 59.869 61.300 -0.360 0.000 1.113 327 I CB 1.887 39.872 38.000 -0.024 0.000 1.289 327 I HN 0.605 nan 8.210 nan 0.000 0.436 328 K N 0.000 120.142 120.400 -0.430 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.156 56.287 -0.218 0.000 0.838 328 K CB 0.000 32.529 32.500 0.048 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543