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 2q3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIAEDITQL IGRTPLVRLR RVTDGAVADI VAKLEFFNPA NSVXDRIGVA DATA SEQUENCE MLQAAEQAGL IKPDTIILEP TSGNTGIALA MVCAARGYRC VLTMPETMSL DATA SEQUENCE ERRMLLRAYG AELILTPGAD GMSGAIAKAE ELAKTDQRYF VPQQFENPAN DATA SEQUENCE PAIHRVTTAE EVWRDTDGKV DIVVAGVGTG GTITGVAQVI KERKPSARFV DATA SEQUENCE AVEPAASPVL SGGQKGPHPI QGIGAGFVPP VLDQDLVDEI ITVGNEDALN DATA SEQUENCE VARRLAREEG LLVGISSGAA TVAALQVARR PENAGKLIVV VLPDFGERYL 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 3.744 119.444 115.700 0.000 0.000 2.457 2 S HA 0.643 5.106 4.470 -0.012 0.000 0.216 2 S C -0.726 173.874 174.600 0.001 0.000 1.392 2 S CA -0.408 57.793 58.200 0.000 0.000 1.102 2 S CB -0.234 62.966 63.200 0.001 0.000 1.114 2 S HN 0.420 nan 8.310 nan 0.000 0.484 3 I N 2.322 122.892 120.570 0.000 0.000 2.478 3 I HA 0.452 4.615 4.170 -0.012 0.000 0.287 3 I C 0.243 176.359 176.117 -0.001 0.000 1.042 3 I CA -0.861 60.439 61.300 0.000 0.000 1.067 3 I CB 1.703 39.703 38.000 -0.000 0.000 1.233 3 I HN 0.471 nan 8.210 nan 0.000 0.431 4 A N 5.153 127.973 122.820 -0.001 0.000 2.462 4 A HA 0.244 4.557 4.320 -0.012 0.000 0.243 4 A C 1.033 178.613 177.584 -0.006 0.000 1.076 4 A CA -0.136 51.899 52.037 -0.004 0.000 0.773 4 A CB 0.397 19.396 19.000 -0.002 0.000 1.010 4 A HN 0.762 nan 8.150 nan 0.000 0.493 5 E N 0.777 120.971 120.200 -0.009 0.000 2.152 5 E HA -0.039 4.304 4.350 -0.012 0.000 0.192 5 E C 0.271 176.862 176.600 -0.015 0.000 0.983 5 E CA 1.416 57.809 56.400 -0.012 0.000 0.818 5 E CB 0.038 29.730 29.700 -0.014 0.000 0.758 5 E HN 0.905 nan 8.360 nan 0.000 0.467 6 D N -1.580 118.809 120.400 -0.018 0.000 2.643 6 D HA 0.027 4.660 4.640 -0.012 0.000 0.283 6 D C 0.748 177.037 176.300 -0.018 0.000 1.242 6 D CA -0.675 53.312 54.000 -0.022 0.000 0.863 6 D CB 0.863 41.641 40.800 -0.037 0.000 1.382 6 D HN -0.159 nan 8.370 nan 0.000 0.444 7 I N 0.897 121.457 120.570 -0.017 0.000 2.567 7 I HA -0.196 3.967 4.170 -0.012 0.000 0.257 7 I C 2.319 178.425 176.117 -0.019 0.000 1.184 7 I CA 2.302 63.596 61.300 -0.009 0.000 1.451 7 I CB -0.517 37.484 38.000 0.002 0.000 1.089 7 I HN 0.649 nan 8.210 nan 0.000 0.441 8 T N -2.414 112.120 114.554 -0.034 0.000 2.962 8 T HA -0.165 4.178 4.350 -0.012 0.000 0.270 8 T C 1.644 176.328 174.700 -0.027 0.000 1.088 8 T CA 1.073 63.150 62.100 -0.038 0.000 1.127 8 T CB -0.484 68.351 68.868 -0.055 0.000 0.883 8 T HN 0.525 nan 8.240 nan 0.000 0.493 9 Q N 0.258 120.045 119.800 -0.022 0.000 2.472 9 Q HA 0.258 4.591 4.340 -0.012 0.000 0.208 9 Q C 1.368 177.363 176.000 -0.008 0.000 0.958 9 Q CA 0.486 56.279 55.803 -0.016 0.000 0.932 9 Q CB -0.157 28.573 28.738 -0.014 0.000 1.007 9 Q HN 0.546 nan 8.270 nan 0.000 0.508 10 L N 0.521 121.741 121.223 -0.004 0.000 2.741 10 L HA 0.281 4.614 4.340 -0.012 0.000 0.237 10 L C 0.115 176.991 176.870 0.010 0.000 1.178 10 L CA -0.306 54.537 54.840 0.006 0.000 0.973 10 L CB 0.378 42.445 42.059 0.013 0.000 1.255 10 L HN 0.095 nan 8.230 nan 0.000 0.498 11 I N 0.174 120.744 120.570 -0.000 0.000 2.519 11 I HA 0.445 4.608 4.170 -0.012 0.000 0.287 11 I C 1.255 177.373 176.117 0.002 0.000 1.047 11 I CA 0.289 61.590 61.300 0.001 0.000 1.381 11 I CB 0.922 38.914 38.000 -0.014 0.000 1.417 11 I HN 0.258 nan 8.210 nan 0.000 0.540 12 G N 4.626 113.433 108.800 0.012 0.000 2.593 12 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.237 12 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.237 12 G C 0.047 174.950 174.900 0.005 0.000 1.312 12 G CA -0.265 44.840 45.100 0.010 0.000 0.896 12 G HN 0.800 nan 8.290 nan 0.000 0.574 13 R N -0.869 119.628 120.500 -0.005 0.000 3.322 13 R HA -0.171 4.162 4.340 -0.012 0.000 0.253 13 R C 0.891 177.156 176.300 -0.058 0.000 0.987 13 R CA 1.280 57.366 56.100 -0.023 0.000 0.666 13 R CB -2.660 27.628 30.300 -0.021 0.000 1.072 13 R HN 1.564 nan 8.270 nan 0.000 0.447 14 T N -1.068 113.450 114.554 -0.059 0.000 2.910 14 T HA 0.557 4.900 4.350 -0.012 0.000 0.293 14 T C -1.538 173.042 174.700 -0.199 0.000 1.015 14 T CA -1.556 60.469 62.100 -0.126 0.000 1.094 14 T CB 1.921 70.754 68.868 -0.059 0.000 0.968 14 T HN 0.007 nan 8.240 nan 0.000 0.521 15 P HA 0.460 nan 4.420 nan 0.000 0.278 15 P C -0.807 176.360 177.300 -0.222 0.000 1.266 15 P CA -0.843 62.062 63.100 -0.325 0.000 0.807 15 P CB 0.915 32.306 31.700 -0.514 0.000 1.094 16 L N 0.358 121.490 121.223 -0.151 0.000 2.331 16 L HA 0.649 4.982 4.340 -0.012 0.000 0.275 16 L C 0.121 176.944 176.870 -0.078 0.000 1.022 16 L CA -1.055 53.729 54.840 -0.093 0.000 0.812 16 L CB 1.926 43.946 42.059 -0.065 0.000 1.257 16 L HN 0.106 nan 8.230 nan 0.000 0.435 17 V N 3.220 123.110 119.914 -0.039 0.000 2.709 17 V HA 0.442 4.555 4.120 -0.012 0.000 0.308 17 V C -0.407 175.688 176.094 0.002 0.000 1.062 17 V CA -0.678 61.615 62.300 -0.011 0.000 0.901 17 V CB 2.265 34.104 31.823 0.026 0.000 1.003 17 V HN 0.828 nan 8.190 nan 0.000 0.425 18 R N 5.612 126.112 120.500 -0.001 0.000 2.442 18 R HA 0.438 4.771 4.340 -0.012 0.000 0.291 18 R C -0.808 175.501 176.300 0.014 0.000 1.069 18 R CA -0.333 55.767 56.100 0.001 0.000 1.022 18 R CB 0.508 30.805 30.300 -0.006 0.000 0.976 18 R HN 0.766 nan 8.270 nan 0.000 0.443 19 L N 5.825 127.057 121.223 0.014 0.000 2.380 19 L HA 0.215 4.548 4.340 -0.012 0.000 0.273 19 L C 1.323 178.200 176.870 0.012 0.000 1.138 19 L CA 0.015 54.866 54.840 0.020 0.000 0.832 19 L CB 1.158 43.228 42.059 0.018 0.000 1.124 19 L HN 0.803 nan 8.230 nan 0.000 0.454 20 R N 1.664 122.173 120.500 0.015 0.000 2.225 20 R HA 0.187 4.520 4.340 -0.012 0.000 0.194 20 R C 1.581 177.886 176.300 0.009 0.000 0.949 20 R CA 0.154 56.260 56.100 0.011 0.000 1.088 20 R CB 0.444 30.753 30.300 0.014 0.000 1.106 20 R HN 0.569 nan 8.270 nan 0.000 0.566 21 R N 0.123 120.629 120.500 0.011 0.000 2.257 21 R HA 0.218 4.551 4.340 -0.012 0.000 0.195 21 R C 0.434 176.738 176.300 0.006 0.000 0.921 21 R CA 0.184 56.289 56.100 0.008 0.000 1.069 21 R CB 0.721 31.026 30.300 0.009 0.000 1.115 21 R HN -0.120 nan 8.270 nan 0.000 0.571 22 V N 3.090 123.009 119.914 0.008 0.000 2.071 22 V HA 0.056 4.169 4.120 -0.012 0.000 0.254 22 V C 0.504 176.600 176.094 0.004 0.000 1.456 22 V CA 0.769 63.072 62.300 0.005 0.000 1.383 22 V CB -0.015 31.813 31.823 0.008 0.000 1.433 22 V HN 0.433 nan 8.190 nan 0.000 0.499 23 T N -2.679 111.876 114.554 0.001 0.000 3.567 23 T HA 0.152 4.495 4.350 -0.012 0.000 0.314 23 T C -0.192 174.507 174.700 -0.003 0.000 0.942 23 T CA -0.638 61.461 62.100 -0.001 0.000 0.997 23 T CB -0.457 68.410 68.868 -0.001 0.000 1.205 23 T HN 0.414 nan 8.240 nan 0.000 0.518 24 D N 2.075 122.473 120.400 -0.003 0.000 2.451 24 D HA 0.435 5.068 4.640 -0.012 0.000 0.254 24 D C 1.579 177.876 176.300 -0.005 0.000 1.204 24 D CA 1.763 55.761 54.000 -0.004 0.000 0.896 24 D CB 0.056 40.854 40.800 -0.004 0.000 1.136 24 D HN 0.545 nan 8.370 nan 0.000 0.499 25 G N 1.844 110.641 108.800 -0.005 0.000 2.184 25 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.264 25 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.264 25 G C 0.573 175.469 174.900 -0.007 0.000 0.975 25 G CA 0.002 45.099 45.100 -0.006 0.000 0.642 25 G HN 0.894 nan 8.290 nan 0.000 0.536 26 A N 0.007 122.823 122.820 -0.008 0.000 2.520 26 A HA 0.591 4.903 4.320 -0.012 0.000 0.245 26 A C 1.609 179.187 177.584 -0.010 0.000 1.072 26 A CA 0.956 52.987 52.037 -0.010 0.000 0.761 26 A CB 0.655 19.650 19.000 -0.009 0.000 1.004 26 A HN 1.660 nan 8.150 nan 0.000 0.499 27 V N -0.511 119.395 119.914 -0.012 0.000 3.605 27 V HA 0.570 4.683 4.120 -0.012 0.000 0.284 27 V C 0.827 176.912 176.094 -0.016 0.000 1.386 27 V CA 0.615 62.907 62.300 -0.013 0.000 1.053 27 V CB -1.052 30.764 31.823 -0.012 0.000 0.857 27 V HN 1.166 nan 8.190 nan 0.000 0.436 28 A N 0.533 123.342 122.820 -0.018 0.000 2.281 28 A HA 0.678 4.991 4.320 -0.012 0.000 0.329 28 A C -0.720 176.852 177.584 -0.021 0.000 1.122 28 A CA -0.353 51.671 52.037 -0.022 0.000 0.850 28 A CB 1.053 20.037 19.000 -0.026 0.000 1.207 28 A HN 0.312 nan 8.150 nan 0.000 0.495 29 D N 0.398 120.784 120.400 -0.025 0.000 2.308 29 D HA 0.443 5.076 4.640 -0.012 0.000 0.251 29 D C -0.687 175.599 176.300 -0.024 0.000 1.127 29 D CA 0.245 54.231 54.000 -0.023 0.000 0.876 29 D CB 0.372 41.156 40.800 -0.028 0.000 1.176 29 D HN 0.323 nan 8.370 nan 0.000 0.446 30 I N 4.056 124.616 120.570 -0.017 0.000 2.382 30 I HA 0.243 4.406 4.170 -0.012 0.000 0.286 30 I C -0.173 175.938 176.117 -0.010 0.000 1.002 30 I CA -1.158 60.133 61.300 -0.014 0.000 1.135 30 I CB 1.638 39.634 38.000 -0.008 0.000 1.288 30 I HN 0.146 nan 8.210 nan 0.000 0.448 31 V N 3.188 123.094 119.914 -0.013 0.000 2.555 31 V HA 0.937 5.050 4.120 -0.012 0.000 0.302 31 V C -0.110 175.983 176.094 -0.001 0.000 1.038 31 V CA -0.463 61.831 62.300 -0.010 0.000 0.887 31 V CB 1.613 33.422 31.823 -0.023 0.000 0.991 31 V HN 0.762 nan 8.190 nan 0.000 0.434 32 A N 3.920 126.745 122.820 0.009 0.000 2.304 32 A HA 0.699 5.012 4.320 -0.012 0.000 0.323 32 A C -0.112 177.476 177.584 0.006 0.000 1.195 32 A CA -0.818 51.232 52.037 0.022 0.000 0.826 32 A CB 1.039 20.071 19.000 0.053 0.000 1.184 32 A HN 1.013 nan 8.150 nan 0.000 0.496 33 K N 2.919 123.323 120.400 0.008 0.000 2.262 33 K HA 0.461 4.774 4.320 -0.012 0.000 0.282 33 K C -1.061 175.530 176.600 -0.015 0.000 1.066 33 K CA -0.215 56.064 56.287 -0.014 0.000 0.901 33 K CB 0.235 32.739 32.500 0.006 0.000 1.089 33 K HN 0.686 nan 8.250 nan 0.000 0.476 34 L N 5.522 126.692 121.223 -0.088 0.000 2.358 34 L HA 0.153 4.486 4.340 -0.012 0.000 0.274 34 L C 0.830 177.593 176.870 -0.178 0.000 1.136 34 L CA -0.400 54.323 54.840 -0.196 0.000 0.970 34 L CB 0.580 42.445 42.059 -0.324 0.000 1.314 34 L HN 0.658 nan 8.230 nan 0.000 0.427 35 E N 1.879 122.062 120.200 -0.027 0.000 2.482 35 E HA -0.122 4.221 4.350 -0.012 0.000 0.196 35 E C 1.604 178.279 176.600 0.125 0.000 1.047 35 E CA 0.624 57.062 56.400 0.063 0.000 0.869 35 E CB 0.076 29.845 29.700 0.114 0.000 0.836 35 E HN 0.711 nan 8.360 nan 0.000 0.520 36 F N -1.974 118.096 119.950 0.201 0.000 2.748 36 F HA 0.103 4.627 4.527 -0.005 0.000 0.299 36 F C 1.558 177.325 175.800 -0.054 0.000 1.154 36 F CA -0.015 58.046 58.000 0.103 0.000 1.446 36 F CB -0.872 38.235 39.000 0.178 0.000 1.112 36 F HN -0.180 nan 8.300 nan 0.000 0.584 37 F N 1.303 121.142 119.950 -0.185 0.000 2.604 37 F HA 0.034 4.557 4.527 -0.007 0.000 0.298 37 F C 0.891 176.672 175.800 -0.033 0.000 1.131 37 F CA 0.165 58.100 58.000 -0.109 0.000 1.457 37 F CB -0.913 37.970 39.000 -0.195 0.000 1.095 37 F HN -0.037 nan 8.300 nan 0.000 0.574 38 N N 1.895 120.671 118.700 0.126 0.000 2.416 38 N HA -0.028 4.705 4.740 -0.012 0.000 0.246 38 N C -1.527 174.017 175.510 0.057 0.000 1.260 38 N CA -0.794 52.306 53.050 0.083 0.000 0.897 38 N CB 0.242 38.775 38.487 0.077 0.000 1.110 38 N HN -0.142 nan 8.380 nan 0.000 0.439 39 P HA -0.138 nan 4.420 nan 0.000 0.221 39 P C -0.103 177.231 177.300 0.058 0.000 1.145 39 P CA 1.203 64.326 63.100 0.037 0.000 0.795 39 P CB 0.199 31.916 31.700 0.029 0.000 0.775 40 A N -1.110 121.744 122.820 0.057 0.000 2.594 40 A HA 0.307 4.620 4.320 -0.012 0.000 0.287 40 A C 0.370 178.015 177.584 0.102 0.000 1.227 40 A CA -0.235 51.859 52.037 0.096 0.000 0.952 40 A CB -0.589 18.432 19.000 0.034 0.000 1.161 40 A HN -0.048 nan 8.150 nan 0.000 0.524 41 N N -0.315 118.440 118.700 0.091 0.000 2.850 41 N HA -0.152 4.581 4.740 -0.012 0.000 0.249 41 N C -0.005 175.635 175.510 0.217 0.000 1.060 41 N CA 1.487 54.623 53.050 0.142 0.000 0.825 41 N CB -1.678 36.885 38.487 0.126 0.000 1.132 41 N HN 1.041 nan 8.380 nan 0.000 0.564 42 S N -2.726 113.073 115.700 0.164 0.000 2.579 42 S HA 0.663 5.126 4.470 -0.012 0.000 0.272 42 S C 0.111 174.789 174.600 0.129 0.000 1.141 42 S CA -0.266 58.037 58.200 0.171 0.000 0.843 42 S CB 2.314 65.607 63.200 0.155 0.000 1.122 42 S HN 0.190 nan 8.310 nan 0.000 0.468 46 R N 1.091 121.575 120.500 -0.027 0.000 2.096 46 R HA -0.072 4.261 4.340 -0.012 0.000 0.240 46 R C 2.455 178.689 176.300 -0.109 0.000 1.139 46 R CA 2.080 58.127 56.100 -0.088 0.000 0.952 46 R CB -0.474 29.733 30.300 -0.154 0.000 0.854 46 R HN 0.409 nan 8.270 nan 0.000 0.436 47 I N -2.922 117.600 120.570 -0.081 0.000 2.716 47 I HA 0.135 4.298 4.170 -0.012 0.000 0.259 47 I C 2.143 178.246 176.117 -0.023 0.000 1.172 47 I CA 1.310 62.575 61.300 -0.059 0.000 1.478 47 I CB -0.609 37.375 38.000 -0.026 0.000 1.104 47 I HN 0.023 nan 8.210 nan 0.000 0.439 48 G N 1.482 110.271 108.800 -0.018 0.000 2.491 48 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.218 48 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.218 48 G C 1.700 176.602 174.900 0.003 0.000 1.180 48 G CA 1.319 46.415 45.100 -0.005 0.000 0.774 48 G HN 0.323 nan 8.290 nan 0.000 0.562 49 V N 1.005 120.907 119.914 -0.019 0.000 2.453 49 V HA 0.130 4.243 4.120 -0.012 0.000 0.247 49 V C 3.141 179.230 176.094 -0.008 0.000 1.048 49 V CA 2.167 64.457 62.300 -0.018 0.000 1.049 49 V CB -0.452 31.349 31.823 -0.035 0.000 0.672 49 V HN 0.454 nan 8.190 nan 0.000 0.457 50 A N -0.265 122.542 122.820 -0.022 0.000 1.877 50 A HA -0.219 4.094 4.320 -0.012 0.000 0.216 50 A C 2.201 179.794 177.584 0.016 0.000 1.186 50 A CA 2.321 54.346 52.037 -0.020 0.000 0.620 50 A CB -0.519 18.449 19.000 -0.053 0.000 0.822 50 A HN 0.548 nan 8.150 nan 0.000 0.443 51 M N -0.647 118.977 119.600 0.040 0.000 2.229 51 M HA -0.053 4.420 4.480 -0.012 0.000 0.264 51 M C 2.014 178.392 176.300 0.130 0.000 1.063 51 M CA 1.108 56.466 55.300 0.097 0.000 1.114 51 M CB -0.423 32.245 32.600 0.114 0.000 1.387 51 M HN 0.358 nan 8.290 nan 0.000 0.420 52 L N -0.605 120.682 121.223 0.106 0.000 2.095 52 L HA -0.165 4.167 4.340 -0.012 0.000 0.204 52 L C 2.503 179.398 176.870 0.043 0.000 1.080 52 L CA 1.153 56.053 54.840 0.101 0.000 0.759 52 L CB -0.651 41.502 42.059 0.157 0.000 0.914 52 L HN 0.347 nan 8.230 nan 0.000 0.439 53 Q N -0.002 119.815 119.800 0.029 0.000 2.061 53 Q HA -0.243 4.090 4.340 -0.012 0.000 0.204 53 Q C 2.413 178.410 176.000 -0.004 0.000 0.984 53 Q CA 1.995 57.803 55.803 0.007 0.000 0.846 53 Q CB -0.254 28.482 28.738 -0.002 0.000 0.902 53 Q HN 0.550 nan 8.270 nan 0.000 0.421 54 A N 0.780 123.604 122.820 0.006 0.000 1.908 54 A HA -0.216 4.097 4.320 -0.012 0.000 0.218 54 A C 2.243 179.814 177.584 -0.022 0.000 1.181 54 A CA 1.870 53.911 52.037 0.007 0.000 0.627 54 A CB -0.919 18.102 19.000 0.035 0.000 0.818 54 A HN 0.462 nan 8.150 nan 0.000 0.445 55 A N -0.416 122.366 122.820 -0.064 0.000 1.930 55 A HA -0.132 4.181 4.320 -0.012 0.000 0.217 55 A C 1.899 179.355 177.584 -0.213 0.000 1.175 55 A CA 1.647 53.544 52.037 -0.233 0.000 0.627 55 A CB -0.495 18.120 19.000 -0.642 0.000 0.815 55 A HN 0.637 nan 8.150 nan 0.000 0.443 56 E N -0.395 119.726 120.200 -0.130 0.000 2.077 56 E HA -0.186 4.157 4.350 -0.012 0.000 0.193 56 E C 2.144 178.710 176.600 -0.056 0.000 0.989 56 E CA 1.247 57.600 56.400 -0.078 0.000 0.800 56 E CB -0.123 29.572 29.700 -0.007 0.000 0.746 56 E HN 0.499 nan 8.360 nan 0.000 0.452 57 Q N -0.376 119.400 119.800 -0.040 0.000 2.291 57 Q HA -0.006 4.327 4.340 -0.012 0.000 0.205 57 Q C 1.588 177.570 176.000 -0.029 0.000 0.970 57 Q CA 1.023 56.810 55.803 -0.027 0.000 0.876 57 Q CB 0.181 28.909 28.738 -0.017 0.000 0.935 57 Q HN 0.225 nan 8.270 nan 0.000 0.455 58 A N -0.415 122.380 122.820 -0.041 0.000 2.308 58 A HA 0.411 4.724 4.320 -0.012 0.000 0.217 58 A C 1.285 178.842 177.584 -0.046 0.000 1.216 58 A CA 0.579 52.596 52.037 -0.032 0.000 0.864 58 A CB -0.063 18.927 19.000 -0.017 0.000 0.902 58 A HN 0.323 nan 8.150 nan 0.000 0.499 59 G N -0.486 108.275 108.800 -0.065 0.000 2.221 59 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.265 59 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.265 59 G C 0.564 175.410 174.900 -0.091 0.000 1.041 59 G CA 0.619 45.678 45.100 -0.068 0.000 0.807 59 G HN 0.515 nan 8.290 nan 0.000 0.502 60 L N -0.677 120.455 121.223 -0.151 0.000 2.529 60 L HA 0.307 4.640 4.340 -0.012 0.000 0.223 60 L C 0.868 177.567 176.870 -0.284 0.000 1.113 60 L CA -0.151 54.577 54.840 -0.187 0.000 0.861 60 L CB 0.020 41.948 42.059 -0.218 0.000 1.012 60 L HN 0.164 nan 8.230 nan 0.000 0.461 61 I N 1.485 121.873 120.570 -0.304 0.000 2.325 61 I HA 0.233 4.396 4.170 -0.012 0.000 0.291 61 I C 0.172 176.173 176.117 -0.194 0.000 1.019 61 I CA -0.076 61.035 61.300 -0.316 0.000 1.302 61 I CB 0.871 38.652 38.000 -0.365 0.000 1.401 61 I HN -0.006 nan 8.210 nan 0.000 0.485 62 K N 7.572 127.871 120.400 -0.168 0.000 2.238 62 K HA 0.494 4.807 4.320 -0.012 0.000 0.239 62 K C -1.725 174.811 176.600 -0.106 0.000 0.987 62 K CA -1.939 54.284 56.287 -0.107 0.000 0.857 62 K CB 0.536 32.991 32.500 -0.076 0.000 1.154 62 K HN 0.049 nan 8.250 nan 0.000 0.439 63 P HA -0.175 nan 4.420 nan 0.000 0.218 63 P C 0.218 177.485 177.300 -0.056 0.000 1.146 63 P CA 1.463 64.534 63.100 -0.049 0.000 0.813 63 P CB 0.199 31.880 31.700 -0.031 0.000 0.778 64 D N -3.361 116.999 120.400 -0.067 0.000 2.402 64 D HA 0.024 4.657 4.640 -0.012 0.000 0.216 64 D C -0.094 176.148 176.300 -0.098 0.000 1.128 64 D CA 0.045 54.002 54.000 -0.072 0.000 0.833 64 D CB -1.005 39.756 40.800 -0.066 0.000 0.971 64 D HN -0.047 nan 8.370 nan 0.000 0.503 65 T N 1.429 115.912 114.554 -0.119 0.000 2.916 65 T HA 0.274 4.617 4.350 -0.012 0.000 0.303 65 T C 0.514 175.150 174.700 -0.108 0.000 1.025 65 T CA 0.068 62.095 62.100 -0.122 0.000 1.142 65 T CB 0.801 69.564 68.868 -0.175 0.000 0.947 65 T HN 0.101 nan 8.240 nan 0.000 0.544 66 I N 4.411 124.950 120.570 -0.052 0.000 2.378 66 I HA 0.319 4.482 4.170 -0.012 0.000 0.291 66 I C -0.013 176.223 176.117 0.198 0.000 0.992 66 I CA -1.042 60.281 61.300 0.038 0.000 1.154 66 I CB 1.401 39.380 38.000 -0.035 0.000 1.315 66 I HN 0.352 nan 8.210 nan 0.000 0.448 67 I N 6.758 127.437 120.570 0.182 0.000 2.496 67 I HA 0.194 4.357 4.170 -0.012 0.000 0.285 67 I C -0.239 175.999 176.117 0.202 0.000 1.080 67 I CA -0.119 61.317 61.300 0.226 0.000 1.404 67 I CB 0.762 38.891 38.000 0.217 0.000 1.403 67 I HN 0.373 nan 8.210 nan 0.000 0.539 68 L N 6.790 128.092 121.223 0.131 0.000 2.436 68 L HA 0.648 4.981 4.340 -0.012 0.000 0.268 68 L C -0.952 175.887 176.870 -0.052 0.000 0.974 68 L CA -0.215 54.627 54.840 0.003 0.000 0.826 68 L CB 2.038 43.994 42.059 -0.171 0.000 1.291 68 L HN 0.641 nan 8.230 nan 0.000 0.406 69 E N 5.583 125.758 120.200 -0.041 0.000 2.321 69 E HA 0.588 4.931 4.350 -0.012 0.000 0.278 69 E C -2.891 173.700 176.600 -0.016 0.000 0.902 69 E CA -1.882 54.499 56.400 -0.031 0.000 0.758 69 E CB 2.729 32.427 29.700 -0.004 0.000 1.213 69 E HN 0.387 nan 8.360 nan 0.000 0.426 70 P HA 0.207 nan 4.420 nan 0.000 0.286 70 P C -0.980 176.361 177.300 0.070 0.000 1.321 70 P CA -0.227 62.887 63.100 0.024 0.000 0.790 70 P CB 0.922 32.637 31.700 0.025 0.000 0.897 71 T N 0.614 115.202 114.554 0.057 0.000 3.291 71 T HA 0.316 4.659 4.350 -0.012 0.000 0.344 71 T C 0.374 175.106 174.700 0.054 0.000 1.293 71 T CA -0.346 61.798 62.100 0.073 0.000 1.108 71 T CB 0.546 69.449 68.868 0.058 0.000 1.231 71 T HN 0.172 nan 8.240 nan 0.000 0.474 72 S N 2.353 118.089 115.700 0.060 0.000 2.568 72 S HA 0.528 4.991 4.470 -0.012 0.000 0.232 72 S C 0.938 175.561 174.600 0.037 0.000 0.975 72 S CA 0.175 58.400 58.200 0.040 0.000 0.949 72 S CB 0.300 63.520 63.200 0.034 0.000 0.829 72 S HN 1.013 nan 8.310 nan 0.000 0.479 73 G N 1.371 110.201 108.800 0.049 0.000 3.119 73 G HA2 0.360 4.313 3.960 -0.012 0.000 0.206 73 G HA3 0.360 4.313 3.960 -0.012 0.000 0.206 73 G C 0.317 175.242 174.900 0.041 0.000 1.313 73 G CA -0.651 44.479 45.100 0.050 0.000 1.010 73 G HN 0.184 nan 8.290 nan 0.000 0.578 74 N N -0.210 118.521 118.700 0.051 0.000 2.289 74 N HA -0.097 4.636 4.740 -0.012 0.000 0.184 74 N C 2.264 177.792 175.510 0.030 0.000 1.016 74 N CA 1.473 54.553 53.050 0.050 0.000 0.872 74 N CB -0.270 38.263 38.487 0.078 0.000 0.973 74 N HN 0.400 nan 8.380 nan 0.000 0.433 75 T N 0.015 114.580 114.554 0.017 0.000 2.720 75 T HA -0.098 4.245 4.350 -0.012 0.000 0.268 75 T C 1.945 176.647 174.700 0.003 0.000 1.037 75 T CA 1.433 63.531 62.100 -0.003 0.000 1.144 75 T CB -0.639 68.211 68.868 -0.030 0.000 0.864 75 T HN 0.375 nan 8.240 nan 0.000 0.444 76 G N 1.219 110.028 108.800 0.016 0.000 2.440 76 G HA2 -0.156 3.797 3.960 -0.012 0.000 0.218 76 G HA3 -0.156 3.797 3.960 -0.012 0.000 0.218 76 G C 1.520 176.428 174.900 0.013 0.000 1.154 76 G CA 0.582 45.694 45.100 0.021 0.000 0.767 76 G HN 0.497 nan 8.290 nan 0.000 0.552 77 I N 1.213 121.792 120.570 0.016 0.000 2.202 77 I HA -0.110 4.053 4.170 -0.012 0.000 0.242 77 I C 3.306 179.356 176.117 -0.111 0.000 1.091 77 I CA 0.895 62.203 61.300 0.012 0.000 1.368 77 I CB -0.271 37.768 38.000 0.065 0.000 1.058 77 I HN 0.234 nan 8.210 nan 0.000 0.410 78 A N 1.141 123.917 122.820 -0.074 0.000 1.865 78 A HA -0.191 4.122 4.320 -0.012 0.000 0.217 78 A C 2.311 179.822 177.584 -0.121 0.000 1.191 78 A CA 1.597 53.573 52.037 -0.102 0.000 0.623 78 A CB -0.999 17.977 19.000 -0.041 0.000 0.826 78 A HN 0.371 nan 8.150 nan 0.000 0.444 79 L N -0.843 120.343 121.223 -0.062 0.000 2.046 79 L HA -0.214 4.119 4.340 -0.012 0.000 0.208 79 L C 3.122 179.958 176.870 -0.057 0.000 1.077 79 L CA 1.105 55.928 54.840 -0.027 0.000 0.747 79 L CB -0.573 41.499 42.059 0.022 0.000 0.896 79 L HN 0.455 nan 8.230 nan 0.000 0.432 80 A N -0.382 122.386 122.820 -0.087 0.000 1.908 80 A HA -0.268 4.044 4.320 -0.012 0.000 0.218 80 A C 2.346 179.768 177.584 -0.270 0.000 1.181 80 A CA 1.983 53.968 52.037 -0.087 0.000 0.627 80 A CB -0.558 18.445 19.000 0.006 0.000 0.818 80 A HN 0.402 nan 8.150 nan 0.000 0.445 81 M N 0.060 119.282 119.600 -0.629 0.000 2.132 81 M HA -0.091 4.382 4.480 -0.012 0.000 0.263 81 M C 1.960 178.075 176.300 -0.309 0.000 1.065 81 M CA 1.934 56.741 55.300 -0.821 0.000 1.122 81 M CB -0.643 31.389 32.600 -0.948 0.000 1.365 81 M HN 0.215 nan 8.290 nan 0.000 0.411 82 V N 0.090 119.877 119.914 -0.212 0.000 2.427 82 V HA -0.294 3.819 4.120 -0.012 0.000 0.248 82 V C 2.559 178.575 176.094 -0.131 0.000 1.051 82 V CA 1.620 63.840 62.300 -0.134 0.000 1.048 82 V CB -1.005 30.768 31.823 -0.084 0.000 0.666 82 V HN 0.606 nan 8.190 nan 0.000 0.456 83 C N 0.209 119.466 119.300 -0.071 0.000 2.435 83 C HA -0.012 4.441 4.460 -0.012 0.000 0.279 83 C C 3.041 178.000 174.990 -0.051 0.000 1.321 83 C CA 0.647 59.652 59.018 -0.021 0.000 1.752 83 C CB -1.269 26.535 27.740 0.107 0.000 1.959 83 C HN 0.628 nan 8.230 nan 0.000 0.500 84 A N 0.653 123.452 122.820 -0.035 0.000 1.873 84 A HA 0.107 4.420 4.320 -0.012 0.000 0.215 84 A C 2.384 179.946 177.584 -0.037 0.000 1.186 84 A CA 1.930 53.972 52.037 0.009 0.000 0.616 84 A CB -0.933 18.125 19.000 0.096 0.000 0.823 84 A HN 0.533 nan 8.150 nan 0.000 0.442 85 A N -0.516 122.260 122.820 -0.074 0.000 1.877 85 A HA -0.161 4.152 4.320 -0.012 0.000 0.216 85 A C 2.213 179.699 177.584 -0.164 0.000 1.186 85 A CA 1.527 53.508 52.037 -0.093 0.000 0.620 85 A CB -0.437 18.507 19.000 -0.094 0.000 0.822 85 A HN 0.370 nan 8.150 nan 0.000 0.443 86 R N -1.474 118.849 120.500 -0.293 0.000 2.148 86 R HA 0.013 4.346 4.340 -0.012 0.000 0.223 86 R C 1.435 177.472 176.300 -0.437 0.000 1.088 86 R CA 0.928 56.699 56.100 -0.548 0.000 0.985 86 R CB -0.852 28.727 30.300 -1.202 0.000 0.880 86 R HN 0.981 nan 8.270 nan 0.000 0.451 87 G N 0.277 108.940 108.800 -0.228 0.000 2.142 87 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.225 87 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.225 87 G C -0.476 174.495 174.900 0.119 0.000 1.015 87 G CA -0.135 44.940 45.100 -0.042 0.000 0.716 87 G HN 0.142 nan 8.290 nan 0.000 0.508 88 Y N -0.222 120.088 120.300 0.016 0.000 2.335 88 Y HA 0.615 5.157 4.550 -0.012 0.000 0.323 88 Y C 1.092 177.013 175.900 0.035 0.000 1.224 88 Y CA -2.054 56.059 58.100 0.022 0.000 1.241 88 Y CB 0.730 39.206 38.460 0.025 0.000 1.235 88 Y HN 0.236 nan 8.280 nan 0.000 0.492 89 R N 1.382 122.003 120.500 0.202 0.000 2.389 89 R HA 0.397 4.730 4.340 -0.012 0.000 0.295 89 R C -1.169 175.223 176.300 0.154 0.000 1.075 89 R CA -0.037 56.146 56.100 0.137 0.000 1.005 89 R CB 0.156 30.509 30.300 0.088 0.000 0.987 89 R HN 0.761 nan 8.270 nan 0.000 0.452 90 C N 5.459 124.843 119.300 0.140 0.000 2.340 90 C HA 0.592 5.045 4.460 -0.012 0.000 0.323 90 C C -0.911 174.152 174.990 0.121 0.000 1.260 90 C CA -0.449 58.650 59.018 0.136 0.000 1.464 90 C CB 0.765 28.575 27.740 0.117 0.000 2.156 90 C HN 0.590 nan 8.230 nan 0.000 0.476 91 V N 7.561 127.551 119.914 0.127 0.000 2.487 91 V HA 0.556 4.669 4.120 -0.012 0.000 0.298 91 V C -0.412 175.707 176.094 0.043 0.000 1.028 91 V CA -0.341 62.018 62.300 0.099 0.000 0.860 91 V CB 1.654 33.569 31.823 0.154 0.000 0.991 91 V HN 0.777 nan 8.190 nan 0.000 0.427 92 L N 4.300 125.541 121.223 0.030 0.000 2.365 92 L HA 0.740 5.073 4.340 -0.012 0.000 0.273 92 L C 0.218 177.086 176.870 -0.003 0.000 1.000 92 L CA -0.490 54.357 54.840 0.012 0.000 0.819 92 L CB 2.498 44.574 42.059 0.029 0.000 1.284 92 L HN 0.756 nan 8.230 nan 0.000 0.418 93 T N 1.113 115.656 114.554 -0.017 0.000 2.895 93 T HA 0.862 5.205 4.350 -0.012 0.000 0.283 93 T C -0.403 174.298 174.700 0.003 0.000 1.014 93 T CA -0.722 61.368 62.100 -0.016 0.000 1.037 93 T CB 1.856 70.701 68.868 -0.039 0.000 1.006 93 T HN 0.605 nan 8.240 nan 0.000 0.468 94 M N 0.375 119.978 119.600 0.005 0.000 2.562 94 M HA 0.501 4.974 4.480 -0.012 0.000 0.281 94 M C -3.455 172.850 176.300 0.008 0.000 1.195 94 M CA -2.098 53.210 55.300 0.013 0.000 0.888 94 M CB 1.071 33.682 32.600 0.019 0.000 1.731 94 M HN 0.354 nan 8.290 nan 0.000 0.493 95 P HA 0.103 nan 4.420 nan 0.000 0.269 95 P C 0.283 177.585 177.300 0.004 0.000 1.209 95 P CA 0.367 63.470 63.100 0.005 0.000 0.776 95 P CB 0.142 31.845 31.700 0.005 0.000 0.876 96 E N 0.867 121.068 120.200 0.003 0.000 2.510 96 E HA -0.135 4.208 4.350 -0.012 0.000 0.202 96 E C 0.831 177.432 176.600 0.001 0.000 1.072 96 E CA 1.175 57.577 56.400 0.002 0.000 0.883 96 E CB -0.883 28.818 29.700 0.002 0.000 0.818 96 E HN 0.483 nan 8.360 nan 0.000 0.548 97 T N -1.047 113.507 114.554 0.001 0.000 3.051 97 T HA -0.083 4.259 4.350 -0.012 0.000 0.269 97 T C 1.108 175.807 174.700 -0.002 0.000 1.127 97 T CA 0.180 62.280 62.100 -0.001 0.000 1.107 97 T CB -0.327 68.539 68.868 -0.002 0.000 0.898 97 T HN 0.224 nan 8.240 nan 0.000 0.517 98 M N 3.791 123.391 119.600 -0.000 0.000 2.252 98 M HA 0.192 4.665 4.480 -0.012 0.000 0.348 98 M C 0.303 176.599 176.300 -0.005 0.000 1.334 98 M CA -0.360 54.938 55.300 -0.002 0.000 1.071 98 M CB 0.392 32.993 32.600 0.002 0.000 1.763 98 M HN 0.422 nan 8.290 nan 0.000 0.452 99 S N 4.804 120.497 115.700 -0.012 0.000 2.559 99 S HA 0.012 4.475 4.470 -0.012 0.000 0.282 99 S C 1.007 175.600 174.600 -0.012 0.000 1.336 99 S CA -0.493 57.699 58.200 -0.014 0.000 1.037 99 S CB 0.443 63.629 63.200 -0.024 0.000 0.853 99 S HN 0.863 nan 8.310 nan 0.000 0.523 100 L N 0.732 121.949 121.223 -0.010 0.000 2.141 100 L HA -0.092 4.241 4.340 -0.012 0.000 0.209 100 L C 2.595 179.458 176.870 -0.012 0.000 1.094 100 L CA 1.331 56.166 54.840 -0.008 0.000 0.763 100 L CB -0.620 41.435 42.059 -0.007 0.000 0.908 100 L HN 0.674 nan 8.230 nan 0.000 0.437 101 E N -0.161 120.028 120.200 -0.018 0.000 2.047 101 E HA -0.221 4.122 4.350 -0.012 0.000 0.191 101 E C 2.178 178.763 176.600 -0.025 0.000 0.987 101 E CA 0.875 57.261 56.400 -0.024 0.000 0.799 101 E CB -0.107 29.574 29.700 -0.032 0.000 0.752 101 E HN 0.160 nan 8.360 nan 0.000 0.449 102 R N 0.818 121.301 120.500 -0.028 0.000 2.081 102 R HA -0.016 4.317 4.340 -0.012 0.000 0.235 102 R C 2.024 178.324 176.300 0.001 0.000 1.131 102 R CA 1.461 57.548 56.100 -0.021 0.000 0.960 102 R CB -0.036 30.246 30.300 -0.030 0.000 0.856 102 R HN 0.042 nan 8.270 nan 0.000 0.436 103 R N -0.604 119.896 120.500 0.001 0.000 2.081 103 R HA -0.091 4.242 4.340 -0.012 0.000 0.235 103 R C 2.377 178.683 176.300 0.010 0.000 1.131 103 R CA 2.007 58.113 56.100 0.010 0.000 0.960 103 R CB -0.340 29.964 30.300 0.007 0.000 0.856 103 R HN 0.288 nan 8.270 nan 0.000 0.436 104 M N 0.229 119.828 119.600 -0.002 0.000 2.159 104 M HA -0.153 4.320 4.480 -0.012 0.000 0.263 104 M C 2.229 178.519 176.300 -0.018 0.000 1.063 104 M CA 1.215 56.509 55.300 -0.011 0.000 1.110 104 M CB -0.271 32.318 32.600 -0.019 0.000 1.374 104 M HN 0.159 nan 8.290 nan 0.000 0.411 105 L N 0.741 121.958 121.223 -0.011 0.000 2.027 105 L HA -0.113 4.220 4.340 -0.012 0.000 0.206 105 L C 2.018 178.918 176.870 0.049 0.000 1.074 105 L CA 1.757 56.589 54.840 -0.013 0.000 0.745 105 L CB -0.661 41.405 42.059 0.013 0.000 0.898 105 L HN 0.208 nan 8.230 nan 0.000 0.433 106 L N -0.572 120.705 121.223 0.090 0.000 2.042 106 L HA -0.211 4.122 4.340 -0.012 0.000 0.210 106 L C 2.797 179.738 176.870 0.119 0.000 1.076 106 L CA 1.546 56.469 54.840 0.138 0.000 0.749 106 L CB -0.589 41.524 42.059 0.090 0.000 0.893 106 L HN 0.245 nan 8.230 nan 0.000 0.432 107 R N -0.156 120.380 120.500 0.060 0.000 2.115 107 R HA -0.101 4.232 4.340 -0.012 0.000 0.230 107 R C 2.422 178.737 176.300 0.024 0.000 1.111 107 R CA 1.096 57.222 56.100 0.043 0.000 0.976 107 R CB -0.435 29.878 30.300 0.023 0.000 0.870 107 R HN 0.363 nan 8.270 nan 0.000 0.445 108 A N 0.239 123.043 122.820 -0.026 0.000 1.972 108 A HA -0.166 4.147 4.320 -0.012 0.000 0.219 108 A C 1.315 178.830 177.584 -0.116 0.000 1.169 108 A CA 1.147 53.117 52.037 -0.111 0.000 0.635 108 A CB -0.436 18.434 19.000 -0.216 0.000 0.810 108 A HN 0.305 nan 8.150 nan 0.000 0.446 109 Y N -0.727 119.579 120.300 0.010 0.000 2.529 109 Y HA 0.314 4.859 4.550 -0.009 0.000 0.290 109 Y C 1.861 177.771 175.900 0.018 0.000 1.177 109 Y CA 0.140 58.247 58.100 0.011 0.000 1.305 109 Y CB -0.206 38.262 38.460 0.013 0.000 1.047 109 Y HN 0.462 nan 8.280 nan 0.000 0.522 110 G N -0.308 108.579 108.800 0.145 0.000 2.143 110 G HA2 -0.199 3.754 3.960 -0.012 0.000 0.249 110 G HA3 -0.199 3.754 3.960 -0.012 0.000 0.249 110 G C 0.418 175.380 174.900 0.103 0.000 0.981 110 G CA -0.054 45.107 45.100 0.102 0.000 0.665 110 G HN 0.619 nan 8.290 nan 0.000 0.528 111 A N -0.320 122.571 122.820 0.118 0.000 2.425 111 A HA 0.622 4.935 4.320 -0.012 0.000 0.242 111 A C 0.401 178.032 177.584 0.079 0.000 1.077 111 A CA 0.370 52.466 52.037 0.098 0.000 0.781 111 A CB 0.367 19.426 19.000 0.100 0.000 1.020 111 A HN 0.519 nan 8.150 nan 0.000 0.494 112 E N 0.666 120.911 120.200 0.075 0.000 2.179 112 E HA 0.537 4.880 4.350 -0.012 0.000 0.275 112 E C -1.179 175.454 176.600 0.055 0.000 0.945 112 E CA -0.338 56.100 56.400 0.064 0.000 0.792 112 E CB 1.636 31.378 29.700 0.072 0.000 1.125 112 E HN 0.548 nan 8.360 nan 0.000 0.397 113 L N 3.988 125.237 121.223 0.043 0.000 2.329 113 L HA 0.551 4.884 4.340 -0.012 0.000 0.279 113 L C -0.389 176.496 176.870 0.025 0.000 1.014 113 L CA -0.783 54.076 54.840 0.032 0.000 0.814 113 L CB 1.177 43.253 42.059 0.028 0.000 1.257 113 L HN 0.458 nan 8.230 nan 0.000 0.424 114 I N 4.437 125.015 120.570 0.015 0.000 2.390 114 I HA 0.310 4.473 4.170 -0.012 0.000 0.283 114 I C -0.429 175.690 176.117 0.002 0.000 1.016 114 I CA -0.376 60.929 61.300 0.007 0.000 1.151 114 I CB 1.576 39.573 38.000 -0.005 0.000 1.293 114 I HN 0.389 nan 8.210 nan 0.000 0.458 115 L N 6.426 127.652 121.223 0.005 0.000 2.305 115 L HA 0.398 4.731 4.340 -0.012 0.000 0.281 115 L C 0.694 177.564 176.870 0.000 0.000 1.085 115 L CA -0.216 54.626 54.840 0.004 0.000 0.813 115 L CB 1.138 43.200 42.059 0.006 0.000 1.157 115 L HN 0.594 nan 8.230 nan 0.000 0.436 116 T N 0.547 115.100 114.554 -0.001 0.000 2.952 116 T HA 0.527 4.870 4.350 -0.012 0.000 0.286 116 T C -2.678 172.021 174.700 -0.002 0.000 1.024 116 T CA -2.589 59.509 62.100 -0.004 0.000 1.029 116 T CB 1.567 70.431 68.868 -0.007 0.000 1.094 116 T HN 0.186 nan 8.240 nan 0.000 0.515 117 P HA 0.128 nan 4.420 nan 0.000 0.260 117 P C 1.324 178.623 177.300 -0.002 0.000 1.185 117 P CA 0.198 63.297 63.100 -0.002 0.000 0.763 117 P CB 0.046 31.744 31.700 -0.003 0.000 0.776 118 G N 4.085 112.885 108.800 -0.001 0.000 2.505 118 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.220 118 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.220 118 G C 1.456 176.355 174.900 -0.001 0.000 1.145 118 G CA 0.883 45.983 45.100 -0.001 0.000 0.761 118 G HN 0.553 nan 8.290 nan 0.000 0.571 119 A N 0.265 123.085 122.820 -0.001 0.000 2.121 119 A HA 0.056 4.369 4.320 -0.012 0.000 0.218 119 A C 1.894 179.477 177.584 -0.002 0.000 1.154 119 A CA 1.796 53.832 52.037 -0.001 0.000 0.679 119 A CB -0.119 18.881 19.000 -0.001 0.000 0.795 119 A HN 0.272 nan 8.150 nan 0.000 0.458 120 D N -0.937 119.461 120.400 -0.003 0.000 2.349 120 D HA 0.281 4.914 4.640 -0.012 0.000 0.215 120 D C 1.555 177.854 176.300 -0.002 0.000 1.016 120 D CA 1.072 55.070 54.000 -0.004 0.000 0.870 120 D CB 0.075 40.871 40.800 -0.006 0.000 0.917 120 D HN 0.487 nan 8.370 nan 0.000 0.524 121 G N 1.535 110.335 108.800 0.000 0.000 2.596 121 G HA2 -0.371 3.582 3.960 -0.012 0.000 0.295 121 G HA3 -0.371 3.582 3.960 -0.012 0.000 0.295 121 G C 1.004 175.909 174.900 0.008 0.000 1.240 121 G CA 0.480 45.582 45.100 0.004 0.000 0.985 121 G HN 0.091 nan 8.290 nan 0.000 0.555 122 M N 1.622 121.231 119.600 0.016 0.000 2.288 122 M HA -0.000 4.473 4.480 -0.012 0.000 0.266 122 M C 3.033 179.338 176.300 0.008 0.000 1.072 122 M CA 2.315 57.631 55.300 0.026 0.000 1.132 122 M CB -1.555 31.078 32.600 0.054 0.000 1.386 122 M HN 0.893 nan 8.290 nan 0.000 0.432 123 S N -0.074 115.623 115.700 -0.005 0.000 2.383 123 S HA -0.105 4.358 4.470 -0.012 0.000 0.229 123 S C 2.091 176.676 174.600 -0.025 0.000 1.030 123 S CA 1.435 59.620 58.200 -0.026 0.000 1.002 123 S CB -1.403 61.779 63.200 -0.030 0.000 0.829 123 S HN 0.509 nan 8.310 nan 0.000 0.467 124 G N 1.570 110.361 108.800 -0.015 0.000 2.402 124 G HA2 0.090 4.043 3.960 -0.012 0.000 0.216 124 G HA3 0.090 4.043 3.960 -0.012 0.000 0.216 124 G C 1.668 176.558 174.900 -0.017 0.000 1.162 124 G CA 0.792 45.883 45.100 -0.016 0.000 0.777 124 G HN 0.772 nan 8.290 nan 0.000 0.539 125 A N 0.615 123.429 122.820 -0.010 0.000 1.933 125 A HA 0.084 4.397 4.320 -0.012 0.000 0.218 125 A C 2.394 179.965 177.584 -0.021 0.000 1.175 125 A CA 1.199 53.230 52.037 -0.011 0.000 0.628 125 A CB -0.310 18.694 19.000 0.006 0.000 0.814 125 A HN 0.381 nan 8.150 nan 0.000 0.444 126 I N -0.340 120.218 120.570 -0.019 0.000 2.202 126 I HA -0.250 3.913 4.170 -0.012 0.000 0.242 126 I C 3.005 179.093 176.117 -0.048 0.000 1.091 126 I CA 1.001 62.281 61.300 -0.033 0.000 1.368 126 I CB -0.388 37.586 38.000 -0.043 0.000 1.058 126 I HN 0.345 nan 8.210 nan 0.000 0.410 127 A N 0.832 123.626 122.820 -0.044 0.000 1.883 127 A HA -0.304 4.009 4.320 -0.012 0.000 0.217 127 A C 2.273 179.829 177.584 -0.046 0.000 1.186 127 A CA 2.273 54.284 52.037 -0.044 0.000 0.624 127 A CB -0.556 18.422 19.000 -0.036 0.000 0.822 127 A HN 0.263 nan 8.150 nan 0.000 0.444 128 K N 0.187 120.560 120.400 -0.045 0.000 2.032 128 K HA -0.057 4.256 4.320 -0.012 0.000 0.209 128 K C 2.010 178.558 176.600 -0.086 0.000 1.048 128 K CA 1.882 58.137 56.287 -0.053 0.000 0.927 128 K CB -0.712 31.762 32.500 -0.045 0.000 0.712 128 K HN 0.348 nan 8.250 nan 0.000 0.441 129 A N 0.658 123.420 122.820 -0.097 0.000 1.908 129 A HA -0.197 4.116 4.320 -0.012 0.000 0.218 129 A C 2.049 179.554 177.584 -0.133 0.000 1.181 129 A CA 1.935 53.886 52.037 -0.144 0.000 0.627 129 A CB -0.577 18.354 19.000 -0.116 0.000 0.818 129 A HN 0.534 nan 8.150 nan 0.000 0.445 130 E N -0.774 119.373 120.200 -0.087 0.000 2.051 130 E HA -0.221 4.122 4.350 -0.012 0.000 0.192 130 E C 2.145 178.713 176.600 -0.053 0.000 0.991 130 E CA 1.245 57.605 56.400 -0.068 0.000 0.799 130 E CB -0.148 29.518 29.700 -0.055 0.000 0.748 130 E HN 0.797 nan 8.360 nan 0.000 0.449 131 E N 0.901 121.072 120.200 -0.049 0.000 2.051 131 E HA -0.207 4.136 4.350 -0.012 0.000 0.192 131 E C 2.237 178.827 176.600 -0.017 0.000 0.991 131 E CA 0.777 57.161 56.400 -0.027 0.000 0.799 131 E CB -0.045 29.641 29.700 -0.024 0.000 0.748 131 E HN 0.200 nan 8.360 nan 0.000 0.449 132 L N 0.646 121.835 121.223 -0.058 0.000 2.012 132 L HA -0.211 4.122 4.340 -0.012 0.000 0.210 132 L C 2.773 179.670 176.870 0.045 0.000 1.073 132 L CA 1.335 56.144 54.840 -0.052 0.000 0.748 132 L CB -0.536 41.349 42.059 -0.290 0.000 0.891 132 L HN 0.214 nan 8.230 nan 0.000 0.431 133 A N -0.206 122.587 122.820 -0.044 0.000 1.908 133 A HA -0.232 4.081 4.320 -0.012 0.000 0.218 133 A C 2.355 179.996 177.584 0.094 0.000 1.181 133 A CA 1.775 53.852 52.037 0.067 0.000 0.627 133 A CB -0.368 18.619 19.000 -0.022 0.000 0.818 133 A HN 0.323 nan 8.150 nan 0.000 0.445 134 K N -0.854 119.573 120.400 0.045 0.000 2.057 134 K HA -0.106 4.207 4.320 -0.012 0.000 0.206 134 K C 2.138 178.769 176.600 0.052 0.000 1.050 134 K CA 1.788 58.097 56.287 0.038 0.000 0.935 134 K CB -0.288 32.221 32.500 0.015 0.000 0.715 134 K HN 0.730 nan 8.250 nan 0.000 0.439 135 T N -1.690 112.904 114.554 0.066 0.000 3.067 135 T HA -0.031 4.311 4.350 -0.012 0.000 0.261 135 T C 0.300 175.045 174.700 0.075 0.000 1.110 135 T CA 0.290 62.427 62.100 0.062 0.000 1.113 135 T CB 0.196 69.099 68.868 0.058 0.000 0.917 135 T HN -0.088 nan 8.240 nan 0.000 0.499 136 D N 0.330 120.802 120.400 0.121 0.000 2.686 136 D HA 0.229 4.862 4.640 -0.012 0.000 0.249 136 D C 0.304 176.648 176.300 0.074 0.000 1.260 136 D CA -0.437 53.608 54.000 0.076 0.000 0.910 136 D CB 1.849 42.690 40.800 0.068 0.000 1.323 136 D HN -0.161 nan 8.370 nan 0.000 0.561 137 Q N 2.242 122.051 119.800 0.016 0.000 2.444 137 Q HA 0.103 4.436 4.340 -0.012 0.000 0.206 137 Q C 1.325 177.322 176.000 -0.005 0.000 0.948 137 Q CA 0.318 56.137 55.803 0.026 0.000 0.946 137 Q CB 0.257 29.005 28.738 0.017 0.000 1.027 137 Q HN 0.495 nan 8.270 nan 0.000 0.513 138 R N -0.685 119.752 120.500 -0.105 0.000 2.189 138 R HA -0.039 4.294 4.340 -0.012 0.000 0.218 138 R C -0.022 176.211 176.300 -0.112 0.000 1.074 138 R CA 0.338 56.341 56.100 -0.162 0.000 0.991 138 R CB 0.127 30.254 30.300 -0.289 0.000 0.883 138 R HN 0.132 nan 8.270 nan 0.000 0.457 139 Y N 0.158 120.479 120.300 0.034 0.000 2.402 139 Y HA 0.070 4.613 4.550 -0.012 0.000 0.333 139 Y C -0.149 175.802 175.900 0.086 0.000 1.076 139 Y CA -0.764 57.362 58.100 0.043 0.000 1.299 139 Y CB 0.221 38.688 38.460 0.011 0.000 1.197 139 Y HN -0.103 nan 8.280 nan 0.000 0.517 140 F N 4.062 124.095 119.950 0.138 0.000 2.411 140 F HA 0.597 5.117 4.527 -0.012 0.000 0.352 140 F C -1.000 174.839 175.800 0.064 0.000 1.123 140 F CA -1.196 56.843 58.000 0.064 0.000 1.044 140 F CB 0.666 39.666 39.000 0.001 0.000 1.135 140 F HN 0.128 nan 8.300 nan 0.000 0.461 141 V N 9.694 129.158 119.914 -0.750 0.000 2.333 141 V HA 0.226 4.339 4.120 -0.012 0.000 0.274 141 V C -1.690 173.908 176.094 -0.826 0.000 1.028 141 V CA -1.321 60.643 62.300 -0.561 0.000 0.851 141 V CB 1.136 32.778 31.823 -0.302 0.000 1.000 141 V HN 0.690 nan 8.190 nan 0.000 0.456 142 P HA -0.162 nan 4.420 nan 0.000 0.216 142 P C 0.291 177.509 177.300 -0.137 0.000 1.150 142 P CA 0.771 63.739 63.100 -0.220 0.000 0.843 142 P CB -0.025 31.679 31.700 0.008 0.000 0.787 143 Q N -1.395 118.339 119.800 -0.109 0.000 2.455 143 Q HA -0.255 4.078 4.340 -0.012 0.000 0.343 143 Q C 1.075 177.089 176.000 0.023 0.000 1.458 143 Q CA 0.459 56.252 55.803 -0.017 0.000 0.923 143 Q CB -1.849 26.872 28.738 -0.029 0.000 1.149 143 Q HN 0.550 nan 8.270 nan 0.000 0.357 144 Q N -0.846 118.941 119.800 -0.022 0.000 2.234 144 Q HA -0.179 4.154 4.340 -0.012 0.000 0.206 144 Q C 0.884 176.787 176.000 -0.162 0.000 0.980 144 Q CA 1.863 57.589 55.803 -0.128 0.000 0.869 144 Q CB -0.154 28.428 28.738 -0.260 0.000 0.912 144 Q HN 0.624 nan 8.270 nan 0.000 0.436 145 F N 0.899 120.901 119.950 0.086 0.000 2.710 145 F HA 0.136 4.655 4.527 -0.013 0.000 0.298 145 F C 1.572 177.430 175.800 0.096 0.000 1.137 145 F CA 0.744 58.821 58.000 0.128 0.000 1.444 145 F CB 0.379 39.518 39.000 0.232 0.000 1.111 145 F HN 0.121 nan 8.300 nan 0.000 0.580 146 E N -1.477 118.842 120.200 0.198 0.000 2.541 146 E HA 0.033 4.376 4.350 -0.012 0.000 0.219 146 E C 0.234 176.882 176.600 0.079 0.000 0.922 146 E CA -0.189 56.286 56.400 0.126 0.000 1.095 146 E CB 0.216 29.973 29.700 0.095 0.000 1.112 146 E HN 0.006 nan 8.360 nan 0.000 0.516 147 N N 2.488 121.226 118.700 0.063 0.000 2.452 147 N HA 0.016 4.749 4.740 -0.012 0.000 0.266 147 N C -1.939 173.602 175.510 0.052 0.000 1.175 147 N CA -1.329 51.753 53.050 0.054 0.000 0.945 147 N CB 1.209 39.726 38.487 0.050 0.000 1.063 147 N HN -0.130 nan 8.380 nan 0.000 0.472 148 P HA -0.017 nan 4.420 nan 0.000 0.225 148 P C 0.598 177.919 177.300 0.036 0.000 1.148 148 P CA 0.655 63.780 63.100 0.041 0.000 0.779 148 P CB 0.209 31.931 31.700 0.036 0.000 0.780 149 A N -0.262 122.580 122.820 0.037 0.000 2.119 149 A HA -0.178 4.135 4.320 -0.012 0.000 0.217 149 A C 2.246 179.835 177.584 0.008 0.000 1.153 149 A CA 1.317 53.368 52.037 0.022 0.000 0.692 149 A CB -1.279 17.740 19.000 0.031 0.000 0.799 149 A HN 0.149 nan 8.150 nan 0.000 0.458 150 N N 0.910 119.627 118.700 0.027 0.000 2.022 150 N HA -0.096 4.637 4.740 -0.012 0.000 0.194 150 N C -0.773 174.804 175.510 0.112 0.000 1.057 150 N CA 1.978 55.054 53.050 0.044 0.000 0.849 150 N CB -0.972 37.543 38.487 0.046 0.000 1.044 150 N HN 0.263 nan 8.380 nan 0.000 0.424 151 P HA -0.026 nan 4.420 nan 0.000 0.218 151 P C 1.042 178.395 177.300 0.089 0.000 1.149 151 P CA 1.591 64.772 63.100 0.135 0.000 0.817 151 P CB -0.219 31.520 31.700 0.065 0.000 0.785 152 A N 0.204 123.046 122.820 0.037 0.000 1.883 152 A HA -0.198 4.115 4.320 -0.012 0.000 0.217 152 A C 2.239 179.815 177.584 -0.013 0.000 1.186 152 A CA 1.743 53.786 52.037 0.010 0.000 0.624 152 A CB -1.704 17.298 19.000 0.003 0.000 0.822 152 A HN 0.166 nan 8.150 nan 0.000 0.444 153 I N -0.751 119.782 120.570 -0.061 0.000 2.361 153 I HA -0.222 3.941 4.170 -0.012 0.000 0.251 153 I C 2.181 178.207 176.117 -0.151 0.000 1.133 153 I CA 1.547 62.770 61.300 -0.128 0.000 1.413 153 I CB -0.371 37.512 38.000 -0.196 0.000 1.073 153 I HN 0.417 nan 8.210 nan 0.000 0.424 154 H N 0.392 119.462 119.070 -0.000 0.000 2.423 154 H HA -0.005 4.544 4.556 -0.013 0.000 0.297 154 H C 2.363 177.691 175.328 -0.000 0.000 1.075 154 H CA 1.162 57.212 56.048 0.003 0.000 1.342 154 H CB -0.096 29.667 29.762 0.002 0.000 1.395 154 H HN 0.390 nan 8.280 nan 0.000 0.530 155 R N 0.120 120.671 120.500 0.086 0.000 2.066 155 R HA -0.066 4.267 4.340 -0.012 0.000 0.232 155 R C 2.425 178.736 176.300 0.018 0.000 1.131 155 R CA 1.222 57.341 56.100 0.032 0.000 0.955 155 R CB -0.241 30.061 30.300 0.002 0.000 0.851 155 R HN 0.073 nan 8.270 nan 0.000 0.432 156 V N 0.483 120.400 119.914 0.005 0.000 2.453 156 V HA -0.191 3.922 4.120 -0.012 0.000 0.247 156 V C 2.288 178.386 176.094 0.007 0.000 1.048 156 V CA 2.183 64.481 62.300 -0.003 0.000 1.049 156 V CB -0.363 31.451 31.823 -0.015 0.000 0.672 156 V HN 0.597 nan 8.190 nan 0.000 0.457 157 T N -4.093 110.466 114.554 0.008 0.000 3.391 157 T HA -0.056 4.287 4.350 -0.012 0.000 0.233 157 T C 1.864 176.596 174.700 0.055 0.000 0.960 157 T CA 1.012 63.122 62.100 0.017 0.000 1.342 157 T CB -0.476 68.384 68.868 -0.014 0.000 1.124 157 T HN 0.256 nan 8.240 nan 0.000 0.396 158 T N 2.930 117.537 114.554 0.087 0.000 2.624 158 T HA -0.091 4.252 4.350 -0.012 0.000 0.268 158 T C 2.363 177.141 174.700 0.129 0.000 1.041 158 T CA 1.968 64.152 62.100 0.141 0.000 1.159 158 T CB -1.086 67.957 68.868 0.292 0.000 0.863 158 T HN 0.617 nan 8.240 nan 0.000 0.434 159 A N 1.598 124.494 122.820 0.128 0.000 1.902 159 A HA -0.141 4.172 4.320 -0.012 0.000 0.217 159 A C 2.364 180.041 177.584 0.156 0.000 1.181 159 A CA 1.377 53.493 52.037 0.131 0.000 0.623 159 A CB -0.390 18.660 19.000 0.083 0.000 0.818 159 A HN 0.380 nan 8.150 nan 0.000 0.443 160 E N 0.055 120.327 120.200 0.120 0.000 2.107 160 E HA -0.149 4.194 4.350 -0.012 0.000 0.191 160 E C 1.895 178.593 176.600 0.164 0.000 0.982 160 E CA 1.197 57.686 56.400 0.148 0.000 0.809 160 E CB -0.362 29.390 29.700 0.087 0.000 0.756 160 E HN 0.787 nan 8.360 nan 0.000 0.459 161 E N 0.522 120.788 120.200 0.109 0.000 2.077 161 E HA -0.132 4.211 4.350 -0.012 0.000 0.193 161 E C 2.233 178.880 176.600 0.079 0.000 0.989 161 E CA 1.149 57.593 56.400 0.073 0.000 0.800 161 E CB -0.014 29.712 29.700 0.044 0.000 0.746 161 E HN 0.009 nan 8.360 nan 0.000 0.452 162 V N 1.080 121.062 119.914 0.113 0.000 2.307 162 V HA -0.232 3.881 4.120 -0.012 0.000 0.245 162 V C 1.950 178.124 176.094 0.133 0.000 1.045 162 V CA 1.563 63.928 62.300 0.109 0.000 1.024 162 V CB -0.613 31.296 31.823 0.142 0.000 0.651 162 V HN 0.529 nan 8.190 nan 0.000 0.449 163 W N 1.315 122.630 121.300 0.025 0.000 2.332 163 W HA -0.215 4.438 4.660 -0.012 0.000 0.321 163 W C 2.709 179.233 176.519 0.008 0.000 1.219 163 W CA 2.069 59.427 57.345 0.022 0.000 1.277 163 W CB -0.271 29.206 29.460 0.028 0.000 1.161 163 W HN 0.173 nan 8.180 nan 0.000 0.476 164 R N -0.026 120.530 120.500 0.093 0.000 2.073 164 R HA -0.175 4.158 4.340 -0.012 0.000 0.234 164 R C 1.696 177.943 176.300 -0.090 0.000 1.134 164 R CA 1.979 58.069 56.100 -0.017 0.000 0.952 164 R CB -0.768 29.567 30.300 0.058 0.000 0.850 164 R HN 0.068 nan 8.270 nan 0.000 0.433 165 D N -0.329 120.037 120.400 -0.056 0.000 2.219 165 D HA -0.098 4.535 4.640 -0.012 0.000 0.205 165 D C 1.688 177.927 176.300 -0.103 0.000 0.970 165 D CA 1.635 55.593 54.000 -0.070 0.000 0.851 165 D CB -0.152 40.617 40.800 -0.052 0.000 0.943 165 D HN 0.379 nan 8.370 nan 0.000 0.488 166 T N -2.418 112.052 114.554 -0.140 0.000 3.086 166 T HA 0.048 4.391 4.350 -0.012 0.000 0.250 166 T C 0.497 175.035 174.700 -0.270 0.000 1.074 166 T CA 0.231 62.225 62.100 -0.176 0.000 0.988 166 T CB 0.175 68.945 68.868 -0.164 0.000 0.988 166 T HN -0.117 nan 8.240 nan 0.000 0.530 167 D N 1.225 121.438 120.400 -0.313 0.000 2.708 167 D HA -0.153 4.479 4.640 -0.012 0.000 0.236 167 D C 1.238 177.181 176.300 -0.596 0.000 1.146 167 D CA 1.428 55.209 54.000 -0.366 0.000 0.662 167 D CB -1.620 39.052 40.800 -0.214 0.000 1.059 167 D HN 0.916 nan 8.370 nan 0.000 0.428 168 G N -0.303 107.849 108.800 -1.081 0.000 2.189 168 G HA2 -0.422 3.531 3.960 -0.012 0.000 0.267 168 G HA3 -0.422 3.531 3.960 -0.012 0.000 0.267 168 G C 1.052 175.506 174.900 -0.743 0.000 0.975 168 G CA 0.791 44.888 45.100 -1.672 0.000 0.644 168 G HN 0.565 nan 8.290 nan 0.000 0.537 169 K N -0.240 119.903 120.400 -0.428 0.000 2.459 169 K HA 0.285 4.598 4.320 -0.012 0.000 0.193 169 K C 1.322 177.835 176.600 -0.146 0.000 1.030 169 K CA 0.365 56.519 56.287 -0.221 0.000 1.026 169 K CB 0.716 33.118 32.500 -0.164 0.000 0.809 169 K HN 0.422 nan 8.250 nan 0.000 0.504 170 V N 2.789 122.614 119.914 -0.147 0.000 2.557 170 V HA -0.111 4.002 4.120 -0.012 0.000 0.301 170 V C 0.446 176.511 176.094 -0.049 0.000 1.026 170 V CA 0.769 63.027 62.300 -0.070 0.000 1.137 170 V CB 0.467 32.282 31.823 -0.013 0.000 0.917 170 V HN 0.231 nan 8.190 nan 0.000 0.484 171 D N 5.536 125.891 120.400 -0.076 0.000 2.431 171 D HA 0.263 4.896 4.640 -0.012 0.000 0.235 171 D C 0.224 176.422 176.300 -0.170 0.000 0.980 171 D CA 0.956 54.904 54.000 -0.088 0.000 0.912 171 D CB 0.725 41.484 40.800 -0.068 0.000 1.056 171 D HN 0.533 nan 8.370 nan 0.000 0.494 172 I N 1.062 121.519 120.570 -0.188 0.000 2.569 172 I HA 0.202 4.365 4.170 -0.012 0.000 0.290 172 I C -0.984 174.985 176.117 -0.246 0.000 1.088 172 I CA -0.806 60.335 61.300 -0.265 0.000 1.047 172 I CB 3.261 41.165 38.000 -0.160 0.000 1.237 172 I HN -0.388 nan 8.210 nan 0.000 0.421 173 V N 6.502 126.200 119.914 -0.359 0.000 2.417 173 V HA 0.432 4.545 4.120 -0.012 0.000 0.291 173 V C -0.190 175.880 176.094 -0.039 0.000 1.024 173 V CA -0.699 61.520 62.300 -0.134 0.000 0.861 173 V CB 1.948 33.783 31.823 0.019 0.000 0.985 173 V HN 0.395 nan 8.190 nan 0.000 0.436 174 V N 4.124 124.034 119.914 -0.005 0.000 2.417 174 V HA 0.893 5.006 4.120 -0.012 0.000 0.291 174 V C 0.212 176.325 176.094 0.031 0.000 1.024 174 V CA -0.267 62.041 62.300 0.013 0.000 0.861 174 V CB 1.465 33.286 31.823 -0.003 0.000 0.985 174 V HN 1.035 nan 8.190 nan 0.000 0.436 175 A N 3.529 126.371 122.820 0.038 0.000 2.459 175 A HA 0.806 5.119 4.320 -0.012 0.000 0.296 175 A C 0.065 177.658 177.584 0.014 0.000 1.039 175 A CA -0.126 51.927 52.037 0.027 0.000 0.698 175 A CB 1.459 20.475 19.000 0.027 0.000 1.261 175 A HN 1.079 nan 8.150 nan 0.000 0.405 176 G N 0.189 108.994 108.800 0.009 0.000 2.491 176 G HA2 0.480 4.433 3.960 -0.012 0.000 0.242 176 G HA3 0.480 4.433 3.960 -0.012 0.000 0.242 176 G C -0.413 174.485 174.900 -0.003 0.000 1.266 176 G CA -0.078 45.023 45.100 0.001 0.000 0.844 176 G HN 1.008 nan 8.290 nan 0.000 0.571 177 V N 2.608 122.516 119.914 -0.009 0.000 2.347 177 V HA 0.549 4.662 4.120 -0.012 0.000 0.280 177 V C 1.042 177.136 176.094 0.000 0.000 1.021 177 V CA 0.458 62.752 62.300 -0.010 0.000 0.847 177 V CB 0.937 32.751 31.823 -0.015 0.000 0.990 177 V HN 0.964 nan 8.190 nan 0.000 0.444 178 G N 3.112 111.922 108.800 0.017 0.000 2.598 178 G HA2 0.004 3.957 3.960 -0.012 0.000 0.225 178 G HA3 0.004 3.957 3.960 -0.012 0.000 0.225 178 G C 1.432 176.398 174.900 0.111 0.000 1.631 178 G CA 0.992 46.127 45.100 0.059 0.000 0.821 178 G HN 0.649 nan 8.290 nan 0.000 0.610 179 T N -2.171 112.388 114.554 0.009 0.000 3.043 179 T HA 0.330 4.673 4.350 -0.012 0.000 0.263 179 T C 1.986 176.727 174.700 0.068 0.000 1.094 179 T CA 1.247 63.348 62.100 0.002 0.000 1.127 179 T CB -0.014 68.709 68.868 -0.241 0.000 0.905 179 T HN 1.688 nan 8.240 nan 0.000 0.490 180 G N 0.196 109.005 108.800 0.015 0.000 2.176 180 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.253 180 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.253 180 G C 1.129 176.010 174.900 -0.031 0.000 0.979 180 G CA 0.141 45.240 45.100 -0.002 0.000 0.641 180 G HN 0.929 nan 8.290 nan 0.000 0.530 181 G N -0.076 108.704 108.800 -0.033 0.000 2.418 181 G HA2 -0.005 3.947 3.960 -0.012 0.000 0.217 181 G HA3 -0.005 3.947 3.960 -0.012 0.000 0.217 181 G C 1.679 176.443 174.900 -0.227 0.000 1.158 181 G CA 2.400 47.495 45.100 -0.008 0.000 0.771 181 G HN 0.645 nan 8.290 nan 0.000 0.545 182 T N 0.998 115.229 114.554 -0.539 0.000 2.622 182 T HA -0.122 4.221 4.350 -0.012 0.000 0.266 182 T C 2.287 176.795 174.700 -0.319 0.000 1.047 182 T CA 1.160 62.764 62.100 -0.827 0.000 1.159 182 T CB -0.197 68.363 68.868 -0.513 0.000 0.863 182 T HN 0.214 nan 8.240 nan 0.000 0.422 183 I N 0.573 121.046 120.570 -0.162 0.000 2.315 183 I HA -0.190 3.973 4.170 -0.012 0.000 0.248 183 I C 2.359 178.401 176.117 -0.125 0.000 1.117 183 I CA 1.160 62.419 61.300 -0.068 0.000 1.404 183 I CB -0.171 37.826 38.000 -0.005 0.000 1.071 183 I HN 0.257 nan 8.210 nan 0.000 0.419 184 T N 0.235 114.721 114.554 -0.114 0.000 2.674 184 T HA -0.111 4.232 4.350 -0.012 0.000 0.265 184 T C 1.740 176.371 174.700 -0.115 0.000 1.039 184 T CA 1.430 63.462 62.100 -0.113 0.000 1.150 184 T CB -0.899 67.937 68.868 -0.053 0.000 0.864 184 T HN 0.582 nan 8.240 nan 0.000 0.427 185 G N 1.010 109.781 108.800 -0.049 0.000 2.440 185 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.218 185 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.218 185 G C 1.704 176.587 174.900 -0.030 0.000 1.154 185 G CA 1.061 46.166 45.100 0.009 0.000 0.767 185 G HN 0.438 nan 8.290 nan 0.000 0.552 186 V N 1.359 121.247 119.914 -0.045 0.000 2.323 186 V HA -0.055 4.058 4.120 -0.012 0.000 0.244 186 V C 3.306 179.293 176.094 -0.178 0.000 1.041 186 V CA 1.903 64.201 62.300 -0.003 0.000 1.025 186 V CB -0.820 31.070 31.823 0.110 0.000 0.656 186 V HN 0.484 nan 8.190 nan 0.000 0.451 187 A N -0.653 121.831 122.820 -0.561 0.000 1.883 187 A HA -0.320 3.993 4.320 -0.012 0.000 0.217 187 A C 2.169 179.442 177.584 -0.519 0.000 1.186 187 A CA 2.124 53.447 52.037 -1.189 0.000 0.624 187 A CB -0.612 17.665 19.000 -1.205 0.000 0.822 187 A HN 0.603 nan 8.150 nan 0.000 0.444 188 Q N -0.742 118.880 119.800 -0.296 0.000 2.133 188 Q HA -0.171 4.162 4.340 -0.012 0.000 0.208 188 Q C 2.123 178.041 176.000 -0.137 0.000 0.991 188 Q CA 2.005 57.705 55.803 -0.171 0.000 0.867 188 Q CB -0.343 28.330 28.738 -0.109 0.000 0.911 188 Q HN 0.542 nan 8.270 nan 0.000 0.417 189 V N 0.034 119.873 119.914 -0.124 0.000 2.341 189 V HA -0.159 3.954 4.120 -0.012 0.000 0.240 189 V C 2.024 178.034 176.094 -0.139 0.000 1.035 189 V CA 1.205 63.432 62.300 -0.121 0.000 1.033 189 V CB -0.280 31.488 31.823 -0.092 0.000 0.678 189 V HN 0.312 nan 8.190 nan 0.000 0.464 190 I N -0.133 120.413 120.570 -0.041 0.000 2.252 190 I HA -0.224 3.939 4.170 -0.012 0.000 0.245 190 I C 2.534 178.725 176.117 0.123 0.000 1.102 190 I CA 1.563 62.909 61.300 0.078 0.000 1.385 190 I CB -0.335 37.902 38.000 0.394 0.000 1.064 190 I HN 0.247 nan 8.210 nan 0.000 0.414 191 K N 0.625 121.096 120.400 0.120 0.000 2.148 191 K HA -0.226 4.087 4.320 -0.012 0.000 0.204 191 K C 2.047 178.669 176.600 0.036 0.000 1.050 191 K CA 1.272 57.650 56.287 0.152 0.000 0.942 191 K CB 0.104 32.648 32.500 0.072 0.000 0.724 191 K HN 0.046 nan 8.250 nan 0.000 0.446 192 E N 0.679 120.854 120.200 -0.041 0.000 2.107 192 E HA -0.135 4.208 4.350 -0.012 0.000 0.191 192 E C 1.858 178.409 176.600 -0.082 0.000 0.982 192 E CA 1.242 57.606 56.400 -0.060 0.000 0.809 192 E CB 0.068 29.719 29.700 -0.083 0.000 0.756 192 E HN 0.136 nan 8.360 nan 0.000 0.459 193 R N -0.215 120.190 120.500 -0.158 0.000 2.119 193 R HA 0.057 4.390 4.340 -0.012 0.000 0.222 193 R C 0.399 176.634 176.300 -0.107 0.000 1.088 193 R CA 0.947 56.891 56.100 -0.260 0.000 0.984 193 R CB 0.180 30.079 30.300 -0.668 0.000 0.884 193 R HN -0.164 nan 8.270 nan 0.000 0.447 194 K N -0.142 120.262 120.400 0.007 0.000 2.701 194 K HA 0.239 4.552 4.320 -0.012 0.000 0.212 194 K C -2.402 174.273 176.600 0.125 0.000 1.035 194 K CA -1.734 54.637 56.287 0.140 0.000 1.048 194 K CB 1.765 34.458 32.500 0.321 0.000 1.234 194 K HN -0.135 nan 8.250 nan 0.000 0.540 195 P HA -0.167 nan 4.420 nan 0.000 0.221 195 P C 0.868 178.220 177.300 0.086 0.000 1.145 195 P CA 1.071 64.218 63.100 0.080 0.000 0.795 195 P CB 0.266 31.996 31.700 0.051 0.000 0.775 196 S N -1.648 114.100 115.700 0.079 0.000 2.522 196 S HA 0.186 4.648 4.470 -0.012 0.000 0.227 196 S C 1.117 175.744 174.600 0.045 0.000 0.986 196 S CA -0.037 58.197 58.200 0.057 0.000 0.929 196 S CB -0.877 62.349 63.200 0.043 0.000 0.769 196 S HN 0.106 nan 8.310 nan 0.000 0.529 197 A N 2.370 125.233 122.820 0.072 0.000 2.445 197 A HA 0.587 4.900 4.320 -0.012 0.000 0.242 197 A C 0.403 177.938 177.584 -0.082 0.000 1.075 197 A CA -0.321 51.703 52.037 -0.022 0.000 0.777 197 A CB 0.279 19.306 19.000 0.045 0.000 1.013 197 A HN 0.370 nan 8.150 nan 0.000 0.493 198 R N 0.116 120.412 120.500 -0.341 0.000 2.803 198 R HA 0.644 4.977 4.340 -0.012 0.000 0.276 198 R C -1.823 174.111 176.300 -0.609 0.000 0.978 198 R CA -0.490 55.462 56.100 -0.247 0.000 0.939 198 R CB 1.309 31.549 30.300 -0.100 0.000 1.179 198 R HN 0.624 nan 8.270 nan 0.000 0.472 199 F N 0.217 120.174 119.950 0.012 0.000 2.536 199 F HA 0.380 4.899 4.527 -0.012 0.000 0.322 199 F C -0.072 175.729 175.800 0.001 0.000 1.144 199 F CA -0.935 57.069 58.000 0.007 0.000 0.924 199 F CB 2.013 41.016 39.000 0.006 0.000 1.181 199 F HN -0.055 nan 8.300 nan 0.000 0.438 200 V N 3.520 123.497 119.914 0.104 0.000 2.328 200 V HA 0.681 4.794 4.120 -0.012 0.000 0.278 200 V C 0.191 176.320 176.094 0.060 0.000 1.021 200 V CA -0.866 61.470 62.300 0.059 0.000 0.838 200 V CB 1.082 32.913 31.823 0.013 0.000 0.999 200 V HN 0.866 nan 8.190 nan 0.000 0.447 201 A N 5.209 128.059 122.820 0.050 0.000 2.354 201 A HA 0.748 5.061 4.320 -0.012 0.000 0.269 201 A C -0.337 177.251 177.584 0.007 0.000 1.109 201 A CA -0.297 51.757 52.037 0.028 0.000 0.800 201 A CB 0.808 19.820 19.000 0.020 0.000 1.045 201 A HN 0.686 nan 8.150 nan 0.000 0.489 202 V N 2.724 122.636 119.914 -0.003 0.000 2.604 202 V HA 0.600 4.713 4.120 -0.012 0.000 0.305 202 V C -0.126 175.947 176.094 -0.035 0.000 1.043 202 V CA -0.424 61.866 62.300 -0.017 0.000 0.888 202 V CB 1.406 33.222 31.823 -0.013 0.000 0.995 202 V HN 1.120 nan 8.190 nan 0.000 0.429 203 E N 4.776 124.943 120.200 -0.054 0.000 2.429 203 E HA 0.666 5.009 4.350 -0.012 0.000 0.276 203 E C -3.183 173.341 176.600 -0.126 0.000 0.953 203 E CA -2.540 53.803 56.400 -0.094 0.000 0.787 203 E CB 2.632 32.280 29.700 -0.087 0.000 1.307 203 E HN 0.364 nan 8.360 nan 0.000 0.458 204 P HA 0.113 nan 4.420 nan 0.000 0.276 204 P C 0.055 177.267 177.300 -0.146 0.000 1.230 204 P CA 0.010 62.969 63.100 -0.236 0.000 0.776 204 P CB 1.280 32.657 31.700 -0.539 0.000 0.888 205 A N 3.911 126.679 122.820 -0.087 0.000 1.978 205 A HA -0.142 4.171 4.320 -0.012 0.000 0.220 205 A C 2.006 179.566 177.584 -0.040 0.000 1.170 205 A CA 2.007 54.014 52.037 -0.051 0.000 0.636 205 A CB -1.470 17.511 19.000 -0.032 0.000 0.810 205 A HN 0.545 nan 8.150 nan 0.000 0.448 206 A N -1.855 120.940 122.820 -0.041 0.000 2.168 206 A HA 0.262 4.575 4.320 -0.012 0.000 0.215 206 A C 1.421 179.007 177.584 0.003 0.000 1.152 206 A CA 1.333 53.370 52.037 0.001 0.000 0.716 206 A CB -0.202 18.829 19.000 0.052 0.000 0.794 206 A HN 0.477 nan 8.150 nan 0.000 0.465 207 S N 0.046 115.711 115.700 -0.058 0.000 2.512 207 S HA 0.333 4.796 4.470 -0.012 0.000 0.161 207 S C -2.913 171.647 174.600 -0.065 0.000 1.383 207 S CA -0.762 57.416 58.200 -0.038 0.000 1.248 207 S CB 0.717 63.912 63.200 -0.009 0.000 1.488 207 S HN 0.221 nan 8.310 nan 0.000 0.382 208 P HA 0.209 nan 4.420 nan 0.000 0.218 208 P C 1.074 178.358 177.300 -0.027 0.000 1.793 208 P CA -0.096 62.978 63.100 -0.042 0.000 0.941 208 P CB 0.414 32.097 31.700 -0.029 0.000 1.919 209 V N 0.912 120.807 119.914 -0.031 0.000 2.358 209 V HA -0.220 3.893 4.120 -0.012 0.000 0.246 209 V C 2.470 178.556 176.094 -0.013 0.000 1.047 209 V CA 1.706 63.997 62.300 -0.016 0.000 1.035 209 V CB -0.782 31.031 31.823 -0.017 0.000 0.658 209 V HN 0.253 nan 8.190 nan 0.000 0.452 210 L N -0.344 120.865 121.223 -0.023 0.000 2.275 210 L HA -0.079 4.254 4.340 -0.012 0.000 0.215 210 L C 2.304 179.170 176.870 -0.007 0.000 1.119 210 L CA 1.127 55.959 54.840 -0.013 0.000 0.790 210 L CB -0.499 41.549 42.059 -0.018 0.000 0.919 210 L HN 0.282 nan 8.230 nan 0.000 0.443 211 S N -0.563 115.130 115.700 -0.011 0.000 2.527 211 S HA 0.147 4.610 4.470 -0.012 0.000 0.222 211 S C 1.507 176.106 174.600 -0.002 0.000 0.985 211 S CA 0.807 59.003 58.200 -0.007 0.000 0.921 211 S CB 0.522 63.716 63.200 -0.011 0.000 0.772 211 S HN 0.663 nan 8.310 nan 0.000 0.529 212 G N 0.660 109.459 108.800 -0.001 0.000 2.192 212 G HA2 -0.110 3.843 3.960 -0.012 0.000 0.193 212 G HA3 -0.110 3.843 3.960 -0.012 0.000 0.193 212 G C 0.364 175.266 174.900 0.004 0.000 0.999 212 G CA -0.300 44.802 45.100 0.003 0.000 0.659 212 G HN 0.747 nan 8.290 nan 0.000 0.503 213 G N -0.567 108.233 108.800 0.000 0.000 2.508 213 G HA2 0.554 4.507 3.960 -0.012 0.000 0.278 213 G HA3 0.554 4.507 3.960 -0.012 0.000 0.278 213 G C 0.007 174.911 174.900 0.007 0.000 1.389 213 G CA -0.117 44.984 45.100 0.002 0.000 1.050 213 G HN 0.498 nan 8.290 nan 0.000 0.522 214 Q N -0.940 118.866 119.800 0.010 0.000 2.297 214 Q HA 0.352 4.685 4.340 -0.012 0.000 0.268 214 Q C -0.296 175.718 176.000 0.022 0.000 1.045 214 Q CA -0.809 55.004 55.803 0.017 0.000 0.861 214 Q CB 2.250 30.998 28.738 0.017 0.000 1.344 214 Q HN 0.530 nan 8.270 nan 0.000 0.452 215 K N 0.306 120.726 120.400 0.034 0.000 2.489 215 K HA 0.265 4.578 4.320 -0.012 0.000 0.278 215 K C -0.543 176.089 176.600 0.053 0.000 1.000 215 K CA 0.358 56.674 56.287 0.049 0.000 1.012 215 K CB 0.165 32.701 32.500 0.061 0.000 0.903 215 K HN 0.753 nan 8.250 nan 0.000 0.485 216 G N 3.772 112.619 108.800 0.079 0.000 2.690 216 G HA2 0.424 4.377 3.960 -0.012 0.000 0.291 216 G HA3 0.424 4.377 3.960 -0.012 0.000 0.291 216 G C -2.912 172.062 174.900 0.123 0.000 1.403 216 G CA -1.224 43.924 45.100 0.080 0.000 0.864 216 G HN 0.525 nan 8.290 nan 0.000 0.480 217 P HA 0.324 nan 4.420 nan 0.000 0.271 217 P C -0.993 176.369 177.300 0.103 0.000 1.216 217 P CA 0.247 63.371 63.100 0.040 0.000 0.776 217 P CB 0.862 32.569 31.700 0.013 0.000 0.881 218 H N 0.120 119.200 119.070 0.017 0.000 3.068 218 H HA 0.497 5.047 4.556 -0.010 0.000 0.342 218 H C -2.556 172.786 175.328 0.024 0.000 1.284 218 H CA -1.350 54.707 56.048 0.016 0.000 1.181 218 H CB 0.093 29.861 29.762 0.010 0.000 1.898 218 H HN 0.116 nan 8.280 nan 0.000 0.540 219 P HA 0.245 nan 4.420 nan 0.000 0.267 219 P C -0.195 177.188 177.300 0.137 0.000 1.289 219 P CA 0.079 63.216 63.100 0.062 0.000 0.866 219 P CB 0.476 32.212 31.700 0.060 0.000 1.309 220 I N 1.094 121.867 120.570 0.338 0.000 2.213 220 I HA 0.095 4.258 4.170 -0.012 0.000 0.295 220 I C 0.414 176.686 176.117 0.257 0.000 1.172 220 I CA -0.326 61.117 61.300 0.239 0.000 1.443 220 I CB -0.547 37.543 38.000 0.149 0.000 1.491 220 I HN -0.123 nan 8.210 nan 0.000 0.652 221 Q N 3.703 123.615 119.800 0.187 0.000 2.330 221 Q HA 0.201 4.534 4.340 -0.012 0.000 0.279 221 Q C 1.321 177.437 176.000 0.193 0.000 1.024 221 Q CA 0.934 56.856 55.803 0.199 0.000 0.900 221 Q CB 0.736 29.646 28.738 0.287 0.000 1.221 221 Q HN 0.923 nan 8.270 nan 0.000 0.396 222 G N 1.934 110.837 108.800 0.171 0.000 2.254 222 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.225 222 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.225 222 G C 0.167 175.141 174.900 0.123 0.000 1.003 222 G CA 0.158 45.342 45.100 0.140 0.000 0.622 222 G HN 0.707 nan 8.290 nan 0.000 0.507 223 I N -2.846 117.811 120.570 0.145 0.000 3.264 223 I HA 0.787 4.950 4.170 -0.012 0.000 0.309 223 I C 1.050 177.251 176.117 0.141 0.000 1.099 223 I CA -0.589 60.768 61.300 0.095 0.000 0.989 223 I CB 1.864 39.879 38.000 0.026 0.000 1.250 223 I HN 1.656 nan 8.210 nan 0.000 0.478 224 G N 1.659 110.463 108.800 0.006 0.000 2.392 224 G HA2 -0.102 3.851 3.960 -0.012 0.000 0.290 224 G HA3 -0.102 3.851 3.960 -0.012 0.000 0.290 224 G C 0.579 175.556 174.900 0.129 0.000 1.032 224 G CA 0.303 45.396 45.100 -0.012 0.000 1.269 224 G HN 1.379 nan 8.290 nan 0.000 0.511 225 A N 0.143 122.910 122.820 -0.088 0.000 2.119 225 A HA 0.491 4.804 4.320 -0.012 0.000 0.217 225 A C 2.776 180.217 177.584 -0.239 0.000 1.153 225 A CA 1.878 53.757 52.037 -0.264 0.000 0.692 225 A CB -0.342 18.181 19.000 -0.796 0.000 0.799 225 A HN 2.732 nan 8.150 nan 0.000 0.458 226 G N -2.124 106.590 108.800 -0.144 0.000 2.148 226 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.254 226 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.254 226 G C 0.069 175.014 174.900 0.076 0.000 0.981 226 G CA 0.645 45.746 45.100 0.001 0.000 0.670 226 G HN 1.612 nan 8.290 nan 0.000 0.528 227 F N -2.819 117.104 119.950 -0.046 0.000 2.711 227 F HA 0.718 5.238 4.527 -0.012 0.000 0.313 227 F C -0.435 175.343 175.800 -0.036 0.000 1.141 227 F CA -1.863 56.102 58.000 -0.058 0.000 0.941 227 F CB 1.075 40.011 39.000 -0.106 0.000 1.349 227 F HN 0.126 nan 8.300 nan 0.000 0.464 228 V N 2.652 122.690 119.914 0.206 0.000 2.372 228 V HA 0.343 4.456 4.120 -0.012 0.000 0.261 228 V C -2.197 174.051 176.094 0.257 0.000 1.055 228 V CA -1.441 60.933 62.300 0.123 0.000 0.930 228 V CB 0.253 32.133 31.823 0.095 0.000 1.031 228 V HN 0.530 nan 8.190 nan 0.000 0.479 229 P HA 0.247 nan 4.420 nan 0.000 0.276 229 P C -2.123 175.321 177.300 0.239 0.000 1.235 229 P CA -1.624 61.683 63.100 0.344 0.000 0.772 229 P CB 0.464 32.361 31.700 0.328 0.000 0.871 230 P HA -0.164 nan 4.420 nan 0.000 0.217 230 P C 1.451 178.820 177.300 0.114 0.000 1.148 230 P CA 0.955 64.138 63.100 0.138 0.000 0.828 230 P CB -0.027 31.744 31.700 0.119 0.000 0.783 231 V N -1.052 118.947 119.914 0.141 0.000 2.594 231 V HA -0.132 3.981 4.120 -0.012 0.000 0.253 231 V C 1.372 177.507 176.094 0.068 0.000 1.069 231 V CA 0.562 62.921 62.300 0.099 0.000 1.082 231 V CB -0.818 31.069 31.823 0.106 0.000 0.680 231 V HN 0.072 nan 8.190 nan 0.000 0.469 232 L N 1.181 122.450 121.223 0.076 0.000 2.410 232 L HA 0.249 4.582 4.340 -0.012 0.000 0.273 232 L C -0.061 176.824 176.870 0.024 0.000 1.152 232 L CA 0.329 55.193 54.840 0.040 0.000 0.855 232 L CB 0.498 42.583 42.059 0.042 0.000 1.129 232 L HN 0.063 nan 8.230 nan 0.000 0.463 233 D N 3.151 123.550 120.400 -0.002 0.000 2.467 233 D HA 0.112 4.745 4.640 -0.012 0.000 0.220 233 D C 0.578 176.870 176.300 -0.013 0.000 1.103 233 D CA -0.127 53.867 54.000 -0.011 0.000 0.886 233 D CB 1.336 42.117 40.800 -0.031 0.000 1.025 233 D HN 0.693 nan 8.370 nan 0.000 0.514 234 Q N 2.266 122.067 119.800 0.002 0.000 2.364 234 Q HA -0.083 4.250 4.340 -0.012 0.000 0.207 234 Q C 0.666 176.669 176.000 0.004 0.000 0.970 234 Q CA 1.258 57.065 55.803 0.006 0.000 0.888 234 Q CB 0.296 29.042 28.738 0.013 0.000 0.951 234 Q HN 0.396 nan 8.270 nan 0.000 0.469 235 D N -0.549 119.850 120.400 -0.002 0.000 2.317 235 D HA -0.043 4.590 4.640 -0.012 0.000 0.211 235 D C 1.134 177.430 176.300 -0.006 0.000 0.966 235 D CA 0.609 54.608 54.000 -0.001 0.000 0.876 235 D CB 0.269 41.067 40.800 -0.003 0.000 0.927 235 D HN 0.362 nan 8.370 nan 0.000 0.519 236 L N 0.200 121.406 121.223 -0.028 0.000 2.446 236 L HA 0.066 4.399 4.340 -0.012 0.000 0.219 236 L C 0.586 177.454 176.870 -0.004 0.000 1.116 236 L CA 0.071 54.877 54.840 -0.057 0.000 0.844 236 L CB 0.440 42.405 42.059 -0.156 0.000 0.970 236 L HN -0.239 nan 8.230 nan 0.000 0.457 237 V N 0.980 120.907 119.914 0.020 0.000 2.488 237 V HA -0.004 4.109 4.120 -0.012 0.000 0.277 237 V C 0.671 176.812 176.094 0.078 0.000 1.046 237 V CA 0.048 62.389 62.300 0.069 0.000 0.986 237 V CB 1.226 33.075 31.823 0.042 0.000 0.989 237 V HN 0.215 nan 8.190 nan 0.000 0.475 238 D N 3.188 123.655 120.400 0.113 0.000 2.327 238 D HA 0.096 4.729 4.640 -0.012 0.000 0.205 238 D C 0.645 176.976 176.300 0.051 0.000 0.989 238 D CA 0.618 54.667 54.000 0.082 0.000 0.873 238 D CB 1.222 42.079 40.800 0.095 0.000 0.955 238 D HN 0.716 nan 8.370 nan 0.000 0.515 239 E N 0.129 120.359 120.200 0.050 0.000 2.375 239 E HA 0.382 4.725 4.350 -0.012 0.000 0.280 239 E C -1.629 174.986 176.600 0.025 0.000 0.972 239 E CA -0.511 55.907 56.400 0.029 0.000 0.782 239 E CB 2.011 31.723 29.700 0.019 0.000 1.229 239 E HN -0.164 nan 8.360 nan 0.000 0.439 240 I N 4.228 124.806 120.570 0.013 0.000 2.404 240 I HA 0.433 4.596 4.170 -0.012 0.000 0.293 240 I C -0.405 175.711 176.117 -0.002 0.000 0.992 240 I CA -0.644 60.659 61.300 0.005 0.000 1.149 240 I CB 1.509 39.509 38.000 -0.000 0.000 1.315 240 I HN 0.401 nan 8.210 nan 0.000 0.446 241 I N 5.023 125.589 120.570 -0.006 0.000 2.406 241 I HA 0.283 4.446 4.170 -0.012 0.000 0.290 241 I C 0.251 176.356 176.117 -0.021 0.000 0.999 241 I CA -0.488 60.805 61.300 -0.012 0.000 1.124 241 I CB 2.140 40.133 38.000 -0.010 0.000 1.289 241 I HN 0.599 nan 8.210 nan 0.000 0.441 242 T N 3.466 118.005 114.554 -0.024 0.000 2.909 242 T HA 0.650 4.993 4.350 -0.012 0.000 0.289 242 T C -0.344 174.336 174.700 -0.033 0.000 1.005 242 T CA -0.636 61.443 62.100 -0.035 0.000 1.084 242 T CB 1.737 70.585 68.868 -0.034 0.000 0.975 242 T HN 0.227 nan 8.240 nan 0.000 0.509 243 V N 1.774 121.662 119.914 -0.043 0.000 2.638 243 V HA 0.689 4.802 4.120 -0.012 0.000 0.306 243 V C 0.894 176.965 176.094 -0.037 0.000 1.052 243 V CA -0.935 61.343 62.300 -0.036 0.000 0.885 243 V CB 1.819 33.621 31.823 -0.034 0.000 0.999 243 V HN 1.282 nan 8.190 nan 0.000 0.424 244 G N 2.137 110.923 108.800 -0.025 0.000 2.539 244 G HA2 0.217 4.170 3.960 -0.012 0.000 0.258 244 G HA3 0.217 4.170 3.960 -0.012 0.000 0.258 244 G C 0.690 175.583 174.900 -0.011 0.000 1.202 244 G CA -0.367 44.723 45.100 -0.017 0.000 0.851 244 G HN 0.690 nan 8.290 nan 0.000 0.556 245 N N 0.410 119.111 118.700 0.001 0.000 2.069 245 N HA -0.119 4.614 4.740 -0.012 0.000 0.191 245 N C 2.007 177.517 175.510 -0.000 0.000 1.031 245 N CA 1.190 54.246 53.050 0.011 0.000 0.852 245 N CB -0.038 38.466 38.487 0.028 0.000 1.018 245 N HN 0.628 nan 8.380 nan 0.000 0.423 246 E N 0.997 121.196 120.200 -0.002 0.000 2.051 246 E HA -0.136 4.207 4.350 -0.012 0.000 0.192 246 E C 1.202 177.794 176.600 -0.012 0.000 0.991 246 E CA 0.892 57.288 56.400 -0.007 0.000 0.799 246 E CB -0.282 29.415 29.700 -0.005 0.000 0.748 246 E HN 0.360 nan 8.360 nan 0.000 0.449 247 D N 0.829 121.221 120.400 -0.013 0.000 2.123 247 D HA -0.124 4.509 4.640 -0.012 0.000 0.196 247 D C 1.889 178.177 176.300 -0.020 0.000 0.992 247 D CA 1.460 55.450 54.000 -0.015 0.000 0.833 247 D CB -0.291 40.500 40.800 -0.014 0.000 0.954 247 D HN 0.146 nan 8.370 nan 0.000 0.455 248 A N 0.498 123.304 122.820 -0.022 0.000 1.883 248 A HA -0.165 4.148 4.320 -0.012 0.000 0.217 248 A C 2.245 179.804 177.584 -0.042 0.000 1.186 248 A CA 1.137 53.156 52.037 -0.030 0.000 0.624 248 A CB -0.801 18.183 19.000 -0.028 0.000 0.822 248 A HN 0.165 nan 8.150 nan 0.000 0.444 249 L N 0.308 121.508 121.223 -0.038 0.000 2.046 249 L HA -0.178 4.155 4.340 -0.012 0.000 0.208 249 L C 2.247 179.092 176.870 -0.043 0.000 1.077 249 L CA 1.707 56.519 54.840 -0.047 0.000 0.747 249 L CB -0.734 41.305 42.059 -0.032 0.000 0.896 249 L HN 0.344 nan 8.230 nan 0.000 0.432 250 N N -0.758 117.923 118.700 -0.031 0.000 2.084 250 N HA -0.136 4.597 4.740 -0.012 0.000 0.190 250 N C 1.923 177.416 175.510 -0.028 0.000 1.030 250 N CA 1.427 54.462 53.050 -0.026 0.000 0.849 250 N CB -0.498 37.978 38.487 -0.019 0.000 1.012 250 N HN 0.127 nan 8.380 nan 0.000 0.423 251 V N 1.535 121.433 119.914 -0.027 0.000 2.427 251 V HA -0.137 3.976 4.120 -0.012 0.000 0.248 251 V C 2.380 178.455 176.094 -0.031 0.000 1.051 251 V CA 1.556 63.841 62.300 -0.024 0.000 1.048 251 V CB -0.968 30.844 31.823 -0.018 0.000 0.666 251 V HN 0.280 nan 8.190 nan 0.000 0.456 252 A N 0.154 122.945 122.820 -0.048 0.000 1.892 252 A HA -0.283 4.030 4.320 -0.012 0.000 0.218 252 A C 2.384 179.926 177.584 -0.070 0.000 1.188 252 A CA 2.167 54.162 52.037 -0.070 0.000 0.631 252 A CB -0.527 18.407 19.000 -0.111 0.000 0.822 252 A HN 0.512 nan 8.150 nan 0.000 0.447 253 R N -1.073 119.390 120.500 -0.061 0.000 2.092 253 R HA -0.050 4.283 4.340 -0.012 0.000 0.231 253 R C 2.510 178.786 176.300 -0.039 0.000 1.119 253 R CA 1.344 57.412 56.100 -0.054 0.000 0.970 253 R CB -0.270 30.003 30.300 -0.044 0.000 0.864 253 R HN 0.492 nan 8.270 nan 0.000 0.440 254 R N 0.535 121.018 120.500 -0.029 0.000 2.081 254 R HA -0.101 4.232 4.340 -0.012 0.000 0.235 254 R C 2.338 178.631 176.300 -0.012 0.000 1.131 254 R CA 1.202 57.291 56.100 -0.017 0.000 0.960 254 R CB -0.393 29.899 30.300 -0.012 0.000 0.856 254 R HN 0.209 nan 8.270 nan 0.000 0.436 255 L N 0.062 121.277 121.223 -0.012 0.000 2.042 255 L HA -0.202 4.131 4.340 -0.012 0.000 0.210 255 L C 2.702 179.570 176.870 -0.002 0.000 1.076 255 L CA 1.423 56.265 54.840 0.003 0.000 0.749 255 L CB -0.597 41.470 42.059 0.013 0.000 0.893 255 L HN 0.246 nan 8.230 nan 0.000 0.432 256 A N -0.022 122.778 122.820 -0.034 0.000 1.855 256 A HA -0.192 4.121 4.320 -0.012 0.000 0.215 256 A C 2.401 179.970 177.584 -0.025 0.000 1.191 256 A CA 1.531 53.539 52.037 -0.049 0.000 0.613 256 A CB -0.458 18.487 19.000 -0.092 0.000 0.829 256 A HN 0.296 nan 8.150 nan 0.000 0.442 257 R N -0.731 119.755 120.500 -0.023 0.000 2.115 257 R HA -0.033 4.300 4.340 -0.012 0.000 0.226 257 R C 1.589 177.888 176.300 -0.002 0.000 1.100 257 R CA 1.501 57.592 56.100 -0.014 0.000 0.980 257 R CB -0.083 30.208 30.300 -0.016 0.000 0.875 257 R HN 0.650 nan 8.270 nan 0.000 0.445 258 E N -0.833 119.368 120.200 0.002 0.000 2.473 258 E HA 0.012 4.355 4.350 -0.012 0.000 0.204 258 E C 0.728 177.340 176.600 0.019 0.000 0.994 258 E CA 0.184 56.589 56.400 0.008 0.000 0.945 258 E CB 0.799 30.503 29.700 0.005 0.000 0.990 258 E HN 0.191 nan 8.360 nan 0.000 0.493 259 E N -0.600 119.616 120.200 0.027 0.000 2.571 259 E HA 0.110 4.453 4.350 -0.012 0.000 0.222 259 E C 0.902 177.540 176.600 0.063 0.000 0.904 259 E CA 0.468 56.895 56.400 0.046 0.000 1.157 259 E CB 1.514 31.247 29.700 0.056 0.000 1.158 259 E HN 0.244 nan 8.360 nan 0.000 0.540 260 G N 2.263 111.091 108.800 0.047 0.000 2.179 260 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.257 260 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.257 260 G C 0.151 175.100 174.900 0.083 0.000 1.010 260 G CA 0.415 45.548 45.100 0.055 0.000 0.736 260 G HN 0.194 nan 8.290 nan 0.000 0.513 261 L N 0.315 121.584 121.223 0.076 0.000 2.321 261 L HA 0.475 4.808 4.340 -0.012 0.000 0.272 261 L C 0.396 177.237 176.870 -0.047 0.000 1.050 261 L CA -1.019 53.888 54.840 0.112 0.000 0.893 261 L CB 1.300 43.480 42.059 0.201 0.000 1.272 261 L HN 0.131 nan 8.230 nan 0.000 0.435 262 L N 5.992 127.083 121.223 -0.220 0.000 2.385 262 L HA 0.340 4.673 4.340 -0.012 0.000 0.285 262 L C -0.014 176.509 176.870 -0.577 0.000 1.125 262 L CA 0.072 54.652 54.840 -0.433 0.000 0.890 262 L CB 0.542 42.223 42.059 -0.630 0.000 1.251 262 L HN 0.343 nan 8.230 nan 0.000 0.445 263 V N 2.062 121.797 119.914 -0.297 0.000 3.046 263 V HA 0.964 5.077 4.120 -0.012 0.000 0.316 263 V C 0.649 176.624 176.094 -0.198 0.000 1.104 263 V CA -0.364 61.844 62.300 -0.153 0.000 1.006 263 V CB 0.994 32.841 31.823 0.041 0.000 1.058 263 V HN 0.650 nan 8.190 nan 0.000 0.440 264 G N 0.383 109.082 108.800 -0.168 0.000 2.653 264 G HA2 0.360 4.313 3.960 -0.012 0.000 0.265 264 G HA3 0.360 4.313 3.960 -0.012 0.000 0.265 264 G C 0.762 175.394 174.900 -0.446 0.000 1.237 264 G CA -0.261 44.516 45.100 -0.538 0.000 0.946 264 G HN 0.816 nan 8.290 nan 0.000 0.522 265 I N 0.655 120.859 120.570 -0.610 0.000 2.286 265 I HA -0.175 3.987 4.170 -0.012 0.000 0.248 265 I C 2.898 178.930 176.117 -0.141 0.000 1.115 265 I CA 1.922 63.046 61.300 -0.293 0.000 1.392 265 I CB -1.700 36.173 38.000 -0.212 0.000 1.065 265 I HN 0.550 nan 8.210 nan 0.000 0.418 266 S N 0.883 116.522 115.700 -0.102 0.000 2.419 266 S HA -0.110 4.353 4.470 -0.012 0.000 0.233 266 S C 2.070 176.664 174.600 -0.011 0.000 1.016 266 S CA 1.318 59.506 58.200 -0.020 0.000 0.974 266 S CB -0.588 62.631 63.200 0.031 0.000 0.786 266 S HN 0.411 nan 8.310 nan 0.000 0.492 267 S N 1.834 117.524 115.700 -0.016 0.000 2.383 267 S HA 0.092 4.555 4.470 -0.012 0.000 0.227 267 S C 2.166 176.764 174.600 -0.004 0.000 1.026 267 S CA 0.964 59.173 58.200 0.016 0.000 0.981 267 S CB -1.145 62.083 63.200 0.047 0.000 0.818 267 S HN 0.756 nan 8.310 nan 0.000 0.472 268 G N 1.663 110.440 108.800 -0.038 0.000 2.446 268 G HA2 -0.130 3.823 3.960 -0.012 0.000 0.217 268 G HA3 -0.130 3.823 3.960 -0.012 0.000 0.217 268 G C 1.582 176.466 174.900 -0.025 0.000 1.168 268 G CA 1.009 46.087 45.100 -0.037 0.000 0.771 268 G HN 0.577 nan 8.290 nan 0.000 0.551 269 A N 1.226 124.029 122.820 -0.028 0.000 1.877 269 A HA 0.233 4.545 4.320 -0.012 0.000 0.216 269 A C 2.853 180.429 177.584 -0.013 0.000 1.186 269 A CA 2.461 54.485 52.037 -0.022 0.000 0.620 269 A CB -0.933 18.052 19.000 -0.025 0.000 0.822 269 A HN 0.891 nan 8.150 nan 0.000 0.443 270 A N -1.124 121.693 122.820 -0.005 0.000 1.940 270 A HA -0.096 4.217 4.320 -0.012 0.000 0.219 270 A C 2.281 179.867 177.584 0.003 0.000 1.176 270 A CA 2.343 54.382 52.037 0.003 0.000 0.631 270 A CB -1.175 17.834 19.000 0.015 0.000 0.814 270 A HN 0.450 nan 8.150 nan 0.000 0.446 271 T N -0.552 114.004 114.554 0.004 0.000 2.857 271 T HA -0.058 4.285 4.350 -0.012 0.000 0.266 271 T C 1.872 176.570 174.700 -0.003 0.000 1.048 271 T CA 1.185 63.287 62.100 0.004 0.000 1.139 271 T CB -0.366 68.507 68.868 0.009 0.000 0.874 271 T HN 0.150 nan 8.240 nan 0.000 0.455 272 V N 2.002 121.911 119.914 -0.008 0.000 2.250 272 V HA -0.275 3.838 4.120 -0.012 0.000 0.250 272 V C 2.898 178.986 176.094 -0.010 0.000 1.060 272 V CA 2.072 64.366 62.300 -0.011 0.000 1.030 272 V CB -1.206 30.608 31.823 -0.014 0.000 0.643 272 V HN 0.558 nan 8.190 nan 0.000 0.445 273 A N -0.427 122.387 122.820 -0.010 0.000 1.898 273 A HA -0.048 4.265 4.320 -0.012 0.000 0.216 273 A C 2.405 179.984 177.584 -0.010 0.000 1.181 273 A CA 1.959 53.990 52.037 -0.010 0.000 0.620 273 A CB -0.786 18.208 19.000 -0.009 0.000 0.819 273 A HN 0.606 nan 8.150 nan 0.000 0.442 274 A N -0.790 122.026 122.820 -0.008 0.000 1.933 274 A HA -0.025 4.288 4.320 -0.012 0.000 0.218 274 A C 2.022 179.599 177.584 -0.011 0.000 1.175 274 A CA 1.676 53.707 52.037 -0.011 0.000 0.628 274 A CB -0.476 18.520 19.000 -0.006 0.000 0.814 274 A HN 0.409 nan 8.150 nan 0.000 0.444 275 L N -0.192 121.026 121.223 -0.009 0.000 2.093 275 L HA -0.157 4.176 4.340 -0.012 0.000 0.208 275 L C 2.607 179.471 176.870 -0.010 0.000 1.085 275 L CA 1.916 56.751 54.840 -0.009 0.000 0.755 275 L CB -0.978 41.077 42.059 -0.007 0.000 0.904 275 L HN 0.492 nan 8.230 nan 0.000 0.435 276 Q N -1.602 118.192 119.800 -0.010 0.000 2.079 276 Q HA -0.153 4.180 4.340 -0.012 0.000 0.200 276 Q C 2.194 178.186 176.000 -0.012 0.000 0.974 276 Q CA 1.571 57.368 55.803 -0.011 0.000 0.840 276 Q CB -0.172 28.559 28.738 -0.010 0.000 0.898 276 Q HN 0.348 nan 8.270 nan 0.000 0.430 277 V N 1.060 120.965 119.914 -0.014 0.000 2.343 277 V HA -0.251 3.862 4.120 -0.012 0.000 0.247 277 V C 2.233 178.316 176.094 -0.019 0.000 1.051 277 V CA 1.754 64.043 62.300 -0.018 0.000 1.036 277 V CB -0.928 30.881 31.823 -0.023 0.000 0.654 277 V HN 0.380 nan 8.190 nan 0.000 0.451 278 A N -0.287 122.522 122.820 -0.019 0.000 2.125 278 A HA -0.198 4.115 4.320 -0.012 0.000 0.219 278 A C 2.302 179.877 177.584 -0.015 0.000 1.156 278 A CA 1.521 53.547 52.037 -0.018 0.000 0.671 278 A CB -0.481 18.510 19.000 -0.016 0.000 0.794 278 A HN 0.550 nan 8.150 nan 0.000 0.459 279 R N -0.683 119.809 120.500 -0.013 0.000 2.276 279 R HA 0.088 4.421 4.340 -0.012 0.000 0.196 279 R C 0.113 176.407 176.300 -0.011 0.000 0.961 279 R CA -0.031 56.062 56.100 -0.011 0.000 1.024 279 R CB 0.106 30.401 30.300 -0.009 0.000 0.940 279 R HN 0.407 nan 8.270 nan 0.000 0.480 280 R N 1.274 121.767 120.500 -0.012 0.000 2.401 280 R HA 0.062 4.395 4.340 -0.012 0.000 0.299 280 R C -1.903 174.390 176.300 -0.011 0.000 1.064 280 R CA -1.498 54.595 56.100 -0.011 0.000 1.000 280 R CB 0.413 30.706 30.300 -0.012 0.000 0.973 280 R HN -0.070 nan 8.270 nan 0.000 0.438 281 P HA -0.207 nan 4.420 nan 0.000 0.220 281 P C 0.751 178.045 177.300 -0.010 0.000 1.148 281 P CA 1.013 64.107 63.100 -0.009 0.000 0.803 281 P CB 0.169 31.864 31.700 -0.007 0.000 0.782 282 E N -0.535 119.659 120.200 -0.010 0.000 2.333 282 E HA -0.151 4.192 4.350 -0.012 0.000 0.198 282 E C 0.636 177.227 176.600 -0.014 0.000 1.007 282 E CA 1.007 57.400 56.400 -0.010 0.000 0.845 282 E CB -0.961 28.733 29.700 -0.009 0.000 0.766 282 E HN 0.277 nan 8.360 nan 0.000 0.507 283 N N 1.122 119.813 118.700 -0.016 0.000 2.270 283 N HA 0.160 4.893 4.740 -0.012 0.000 0.198 283 N C -0.121 175.376 175.510 -0.021 0.000 1.117 283 N CA 0.458 53.495 53.050 -0.021 0.000 0.845 283 N CB 0.610 39.082 38.487 -0.025 0.000 0.980 283 N HN 0.209 nan 8.380 nan 0.000 0.486 284 A N 0.140 122.950 122.820 -0.017 0.000 2.566 284 A HA 0.400 4.713 4.320 -0.012 0.000 0.245 284 A C 1.521 179.094 177.584 -0.018 0.000 1.056 284 A CA 0.854 52.882 52.037 -0.016 0.000 0.757 284 A CB -0.450 18.542 19.000 -0.013 0.000 0.979 284 A HN 0.467 nan 8.150 nan 0.000 0.508 285 G N 1.957 110.745 108.800 -0.020 0.000 2.205 285 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.261 285 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.261 285 G C 0.435 175.318 174.900 -0.028 0.000 0.980 285 G CA 0.850 45.936 45.100 -0.022 0.000 0.632 285 G HN 0.876 nan 8.290 nan 0.000 0.533 286 K N -0.415 119.967 120.400 -0.030 0.000 2.180 286 K HA 0.554 4.867 4.320 -0.012 0.000 0.251 286 K C -0.208 176.367 176.600 -0.042 0.000 1.014 286 K CA -0.557 55.708 56.287 -0.037 0.000 0.913 286 K CB 1.076 33.552 32.500 -0.040 0.000 1.008 286 K HN 0.197 nan 8.250 nan 0.000 0.490 287 L N 3.027 124.220 121.223 -0.051 0.000 2.280 287 L HA 0.395 4.728 4.340 -0.012 0.000 0.287 287 L C -1.114 175.721 176.870 -0.059 0.000 1.023 287 L CA -0.080 54.728 54.840 -0.054 0.000 0.819 287 L CB 0.705 42.727 42.059 -0.062 0.000 1.212 287 L HN 0.444 nan 8.230 nan 0.000 0.420 288 I N 5.683 126.222 120.570 -0.051 0.000 2.354 288 I HA 0.375 4.538 4.170 -0.012 0.000 0.292 288 I C -0.612 175.481 176.117 -0.041 0.000 0.989 288 I CA -0.831 60.437 61.300 -0.054 0.000 1.188 288 I CB 1.806 39.779 38.000 -0.044 0.000 1.342 288 I HN 0.247 nan 8.210 nan 0.000 0.457 289 V N 7.403 127.292 119.914 -0.041 0.000 2.350 289 V HA 0.291 4.404 4.120 -0.012 0.000 0.276 289 V C -0.130 175.961 176.094 -0.006 0.000 1.028 289 V CA -0.634 61.655 62.300 -0.018 0.000 0.860 289 V CB 1.846 33.666 31.823 -0.005 0.000 0.990 289 V HN 0.472 nan 8.190 nan 0.000 0.453 290 V N 6.985 126.901 119.914 0.004 0.000 2.435 290 V HA 0.506 4.619 4.120 -0.012 0.000 0.290 290 V C -0.146 175.965 176.094 0.029 0.000 1.030 290 V CA -0.302 62.007 62.300 0.015 0.000 0.881 290 V CB 2.114 33.945 31.823 0.013 0.000 0.983 290 V HN 0.622 nan 8.190 nan 0.000 0.445 291 V N 8.327 128.262 119.914 0.035 0.000 2.455 291 V HA 0.304 4.417 4.120 -0.012 0.000 0.273 291 V C 0.237 176.367 176.094 0.060 0.000 1.045 291 V CA -0.257 62.070 62.300 0.045 0.000 0.976 291 V CB 1.102 32.948 31.823 0.039 0.000 0.993 291 V HN 0.660 nan 8.190 nan 0.000 0.475 292 L N 8.103 129.375 121.223 0.082 0.000 2.288 292 L HA 0.303 4.636 4.340 -0.012 0.000 0.283 292 L C -1.646 175.321 176.870 0.161 0.000 1.072 292 L CA -1.503 53.413 54.840 0.126 0.000 0.862 292 L CB 1.314 43.480 42.059 0.178 0.000 1.245 292 L HN 0.457 nan 8.230 nan 0.000 0.432 293 P HA -0.085 nan 4.420 nan 0.000 0.223 293 P C -0.415 177.018 177.300 0.222 0.000 1.151 293 P CA 1.003 64.196 63.100 0.155 0.000 0.787 293 P CB 0.171 31.942 31.700 0.120 0.000 0.788 294 D N -3.065 117.506 120.400 0.284 0.000 2.692 294 D HA 0.141 4.774 4.640 -0.012 0.000 0.303 294 D C -1.409 175.150 176.300 0.432 0.000 1.278 294 D CA -0.922 53.299 54.000 0.368 0.000 0.852 294 D CB 0.054 41.047 40.800 0.321 0.000 1.375 294 D HN -0.235 nan 8.370 nan 0.000 0.453 295 F N 0.328 120.400 119.950 0.203 0.000 2.385 295 F HA 0.577 5.095 4.527 -0.016 0.000 0.336 295 F C 1.577 177.426 175.800 0.083 0.000 1.100 295 F CA 0.150 58.137 58.000 -0.023 0.000 1.116 295 F CB 1.847 40.795 39.000 -0.087 0.000 1.166 295 F HN 0.502 nan 8.300 nan 0.000 0.511 296 G N 2.695 111.109 108.800 -0.644 0.000 2.448 296 G HA2 -0.197 3.756 3.960 -0.012 0.000 0.218 296 G HA3 -0.197 3.756 3.960 -0.012 0.000 0.218 296 G C 1.263 176.028 174.900 -0.225 0.000 1.135 296 G CA 0.573 45.447 45.100 -0.376 0.000 0.784 296 G HN 0.748 nan 8.290 nan 0.000 0.543 297 E N 0.235 120.153 120.200 -0.471 0.000 2.204 297 E HA -0.122 4.221 4.350 -0.012 0.000 0.195 297 E C 2.380 178.978 176.600 -0.002 0.000 0.990 297 E CA 0.384 56.695 56.400 -0.148 0.000 0.821 297 E CB -0.092 29.632 29.700 0.040 0.000 0.750 297 E HN 0.410 nan 8.360 nan 0.000 0.477 298 R N -0.696 119.820 120.500 0.027 0.000 2.303 298 R HA -0.150 4.183 4.340 -0.012 0.000 0.225 298 R C 0.469 176.578 176.300 -0.318 0.000 1.114 298 R CA 1.127 57.138 56.100 -0.147 0.000 1.007 298 R CB 0.004 30.155 30.300 -0.248 0.000 0.861 298 R HN 0.257 nan 8.270 nan 0.000 0.471 299 Y N -0.227 120.046 120.300 -0.044 0.000 2.681 299 Y HA 0.228 4.775 4.550 -0.005 0.000 0.267 299 Y C 0.213 176.086 175.900 -0.044 0.000 1.166 299 Y CA -0.803 57.274 58.100 -0.039 0.000 1.209 299 Y CB 0.262 38.693 38.460 -0.049 0.000 1.161 299 Y HN -0.095 nan 8.280 nan 0.000 0.534 300 L N 0.000 121.249 121.223 0.043 0.000 2.949 300 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 300 L CA 0.000 54.850 54.840 0.017 0.000 0.813 300 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502