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 2wlt_1_A DATA FIRST_RESID 5 DATA SEQUENCE LPTIALLATG GTIAGSGXXA SLGSYKSGEL GVKELLKAIP SLNKIARIQG DATA SEQUENCE EQVSNIGSQD MNEEIWFKLA QRAQELLDDS RIQGVVITHG TDTLEESAYF DATA SEQUENCE LNLVLHSTKP VVLVGAMRNA SSLSADGALN LYEAVSVAVN EKSANKGVLV DATA SEQUENCE VMDDTIFSVR EVVKTHTTHV STFKALNSGA IGSVYYGKTR YYMQPLRKHT DATA SEQUENCE TESEFSLSQL KTPLPKVDII YTHAGMTPDL FQASLNSHAK GVVIAGVGNG DATA SEQUENCE NVSAGFLKAM QEASQMGVVI VRSSRVGSGG VTSGEIDDKA YGFITSDNLN DATA SEQUENCE PQKARVLLQL ALTKTNDKAK IQEMFEEY 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.867 176.870 -0.005 0.000 1.165 5 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 5 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 6 P HA 0.203 nan 4.420 nan 0.000 0.272 6 P C -0.849 176.445 177.300 -0.010 0.000 1.223 6 P CA -0.133 62.960 63.100 -0.011 0.000 0.784 6 P CB 0.681 32.372 31.700 -0.015 0.000 0.923 7 T N 2.943 117.493 114.554 -0.008 0.000 2.767 7 T HA 0.401 4.757 4.350 0.010 0.000 0.288 7 T C 0.194 174.889 174.700 -0.009 0.000 0.963 7 T CA -0.287 61.809 62.100 -0.006 0.000 1.019 7 T CB 0.291 69.158 68.868 -0.002 0.000 0.923 7 T HN 0.192 nan 8.240 nan 0.000 0.468 8 I N 2.919 123.483 120.570 -0.010 0.000 2.378 8 I HA 0.477 4.653 4.170 0.010 0.000 0.291 8 I C 0.564 176.679 176.117 -0.004 0.000 0.992 8 I CA -1.172 60.122 61.300 -0.011 0.000 1.154 8 I CB 1.086 39.073 38.000 -0.021 0.000 1.315 8 I HN 0.663 nan 8.210 nan 0.000 0.448 9 A N 6.937 129.757 122.820 0.000 0.000 2.363 9 A HA 0.527 4.853 4.320 0.010 0.000 0.270 9 A C -0.638 176.952 177.584 0.010 0.000 1.121 9 A CA -0.292 51.749 52.037 0.007 0.000 0.800 9 A CB 0.494 19.500 19.000 0.011 0.000 1.052 9 A HN 0.575 nan 8.150 nan 0.000 0.493 10 L N 3.632 124.864 121.223 0.015 0.000 2.319 10 L HA 0.544 4.890 4.340 0.010 0.000 0.281 10 L C -0.996 175.892 176.870 0.029 0.000 1.005 10 L CA -0.105 54.747 54.840 0.020 0.000 0.828 10 L CB 1.002 43.072 42.059 0.018 0.000 1.227 10 L HN 0.601 nan 8.230 nan 0.000 0.415 11 L N 5.764 127.010 121.223 0.037 0.000 2.276 11 L HA 0.695 5.041 4.340 0.010 0.000 0.286 11 L C 0.168 177.071 176.870 0.056 0.000 1.024 11 L CA -0.594 54.274 54.840 0.047 0.000 0.826 11 L CB 1.433 43.525 42.059 0.055 0.000 1.211 11 L HN 0.765 nan 8.230 nan 0.000 0.422 12 A N 1.600 124.449 122.820 0.049 0.000 2.301 12 A HA 0.551 4.876 4.320 0.010 0.000 0.298 12 A C 0.828 178.437 177.584 0.043 0.000 1.185 12 A CA -0.170 51.896 52.037 0.048 0.000 0.830 12 A CB 0.706 19.729 19.000 0.039 0.000 1.112 12 A HN 0.808 nan 8.150 nan 0.000 0.508 13 T N -0.761 113.812 114.554 0.032 0.000 3.003 13 T HA 0.528 4.884 4.350 0.010 0.000 0.261 13 T C 1.017 175.698 174.700 -0.033 0.000 1.003 13 T CA 1.089 63.185 62.100 -0.007 0.000 0.917 13 T CB -0.134 68.701 68.868 -0.054 0.000 1.084 13 T HN 2.455 nan 8.240 nan 0.000 0.522 14 G N 0.458 109.254 108.800 -0.006 0.000 2.395 14 G HA2 0.414 4.380 3.960 0.010 0.000 0.201 14 G HA3 0.414 4.380 3.960 0.010 0.000 0.201 14 G C 0.234 175.152 174.900 0.029 0.000 1.206 14 G CA -0.020 45.085 45.100 0.008 0.000 1.210 14 G HN 1.947 nan 8.290 nan 0.000 0.557 15 G N -2.907 105.920 108.800 0.045 0.000 2.746 15 G HA2 0.274 4.240 3.960 0.010 0.000 0.685 15 G HA3 0.274 4.240 3.960 0.010 0.000 0.685 15 G C 0.776 175.759 174.900 0.139 0.000 1.350 15 G CA 0.672 45.829 45.100 0.096 0.000 0.837 15 G HN 1.895 nan 8.290 nan 0.000 0.564 16 T N 0.516 115.178 114.554 0.179 0.000 2.897 16 T HA -0.129 4.227 4.350 0.010 0.000 0.271 16 T C 2.451 177.174 174.700 0.039 0.000 1.084 16 T CA 1.622 63.816 62.100 0.157 0.000 1.123 16 T CB -0.179 68.762 68.868 0.121 0.000 0.865 16 T HN 0.634 nan 8.240 nan 0.000 0.496 17 I N 0.623 121.232 120.570 0.065 0.000 2.454 17 I HA -0.128 4.048 4.170 0.010 0.000 0.254 17 I C 1.902 178.040 176.117 0.035 0.000 1.156 17 I CA 1.027 62.352 61.300 0.042 0.000 1.433 17 I CB -0.106 37.931 38.000 0.061 0.000 1.082 17 I HN 0.191 nan 8.210 nan 0.000 0.432 18 A N 0.167 123.021 122.820 0.056 0.000 2.500 18 A HA 0.480 4.806 4.320 0.010 0.000 0.267 18 A C 0.903 178.533 177.584 0.077 0.000 1.290 18 A CA 0.133 52.203 52.037 0.055 0.000 0.928 18 A CB -0.586 18.446 19.000 0.054 0.000 1.066 18 A HN 0.393 nan 8.150 nan 0.000 0.516 19 G N -0.990 107.866 108.800 0.092 0.000 2.448 19 G HA2 0.510 4.476 3.960 0.010 0.000 0.285 19 G HA3 0.510 4.476 3.960 0.010 0.000 0.285 19 G C -0.214 174.761 174.900 0.125 0.000 1.176 19 G CA 0.166 45.394 45.100 0.213 0.000 0.852 19 G HN 0.241 nan 8.290 nan 0.000 0.530 20 S N -1.598 114.229 115.700 0.212 0.000 2.757 20 S HA 0.914 5.390 4.470 0.010 0.000 0.285 20 S C -0.098 174.600 174.600 0.163 0.000 1.196 20 S CA 0.125 58.402 58.200 0.129 0.000 0.856 20 S CB 1.551 64.795 63.200 0.074 0.000 1.212 20 S HN 1.690 nan 8.310 nan 0.000 0.516 25 S N -0.785 114.928 115.700 0.022 0.000 2.481 25 S HA 0.331 4.807 4.470 0.010 0.000 0.231 25 S C 0.976 175.583 174.600 0.011 0.000 0.996 25 S CA 1.717 59.922 58.200 0.009 0.000 0.942 25 S CB -0.445 62.761 63.200 0.010 0.000 0.768 25 S HN 0.814 nan 8.310 nan 0.000 0.520 26 L N 0.547 121.784 121.223 0.024 0.000 3.218 26 L HA 0.486 4.832 4.340 0.010 0.000 0.279 26 L C 0.989 177.887 176.870 0.046 0.000 1.287 26 L CA -0.084 54.773 54.840 0.028 0.000 1.024 26 L CB 0.297 42.371 42.059 0.025 0.000 1.409 26 L HN 0.505 nan 8.230 nan 0.000 0.580 27 G N -0.337 108.499 108.800 0.060 0.000 2.445 27 G HA2 0.087 4.053 3.960 0.010 0.000 0.212 27 G HA3 0.087 4.053 3.960 0.010 0.000 0.212 27 G C 0.163 175.175 174.900 0.187 0.000 1.217 27 G CA -0.129 45.049 45.100 0.130 0.000 1.002 27 G HN 0.841 nan 8.290 nan 0.000 0.574 28 S N -1.630 114.185 115.700 0.191 0.000 3.368 28 S HA 0.452 4.928 4.470 0.010 0.000 0.470 28 S C 0.199 174.933 174.600 0.225 0.000 0.774 28 S CA 2.399 60.682 58.200 0.138 0.000 1.368 28 S CB -1.571 61.677 63.200 0.080 0.000 0.978 28 S HN 2.613 nan 8.310 nan 0.000 0.717 29 Y N -1.298 119.006 120.300 0.007 0.000 2.713 29 Y HA 0.757 5.312 4.550 0.009 0.000 0.335 29 Y C -0.976 174.929 175.900 0.008 0.000 1.222 29 Y CA -1.690 56.416 58.100 0.009 0.000 1.061 29 Y CB 0.533 39.002 38.460 0.014 0.000 1.314 29 Y HN 0.378 nan 8.280 nan 0.000 0.453 30 K N 0.795 121.121 120.400 -0.123 0.000 2.259 30 K HA 0.548 4.874 4.320 0.010 0.000 0.252 30 K C 0.524 177.142 176.600 0.031 0.000 0.936 30 K CA -0.598 55.566 56.287 -0.205 0.000 0.810 30 K CB 2.174 34.629 32.500 -0.075 0.000 1.143 30 K HN 0.726 nan 8.250 nan 0.000 0.427 31 S N 1.613 117.288 115.700 -0.042 0.000 2.377 31 S HA -0.174 4.302 4.470 0.010 0.000 0.224 31 S C 1.353 176.072 174.600 0.197 0.000 1.042 31 S CA 2.331 60.631 58.200 0.167 0.000 1.086 31 S CB -0.425 62.817 63.200 0.070 0.000 0.995 31 S HN 1.031 nan 8.310 nan 0.000 0.428 32 G N -1.891 106.974 108.800 0.108 0.000 2.485 32 G HA2 -0.040 3.926 3.960 0.010 0.000 0.181 32 G HA3 -0.040 3.926 3.960 0.010 0.000 0.181 32 G C 0.616 175.544 174.900 0.046 0.000 0.999 32 G CA 1.107 46.238 45.100 0.053 0.000 0.721 32 G HN 0.813 nan 8.290 nan 0.000 0.486 33 E N -0.090 120.148 120.200 0.064 0.000 2.175 33 E HA 0.680 5.036 4.350 0.010 0.000 0.195 33 E C 1.185 177.812 176.600 0.045 0.000 0.934 33 E CA 1.233 57.665 56.400 0.053 0.000 0.870 33 E CB -0.161 29.583 29.700 0.073 0.000 0.838 33 E HN 1.291 nan 8.360 nan 0.000 0.474 34 L N -1.767 119.485 121.223 0.048 0.000 2.375 34 L HA 0.841 5.187 4.340 0.010 0.000 0.268 34 L C 0.883 177.773 176.870 0.032 0.000 1.058 34 L CA -0.789 54.073 54.840 0.037 0.000 0.803 34 L CB 1.389 43.469 42.059 0.035 0.000 1.212 34 L HN 0.071 nan 8.230 nan 0.000 0.451 35 G N -0.257 108.560 108.800 0.027 0.000 2.599 35 G HA2 0.333 4.299 3.960 0.010 0.000 0.264 35 G HA3 0.333 4.299 3.960 0.010 0.000 0.264 35 G C 0.550 175.466 174.900 0.027 0.000 1.200 35 G CA -0.199 44.916 45.100 0.025 0.000 0.896 35 G HN 0.791 nan 8.290 nan 0.000 0.536 36 V N -0.200 119.730 119.914 0.027 0.000 3.330 36 V HA 0.011 4.136 4.120 0.010 0.000 0.273 36 V C 2.104 178.214 176.094 0.025 0.000 1.179 36 V CA 1.997 64.314 62.300 0.028 0.000 1.174 36 V CB -0.522 31.318 31.823 0.028 0.000 0.794 36 V HN 0.641 nan 8.190 nan 0.000 0.527 37 K N 0.026 120.440 120.400 0.023 0.000 2.360 37 K HA 0.169 4.495 4.320 0.010 0.000 0.196 37 K C 1.605 178.218 176.600 0.022 0.000 1.049 37 K CA 0.785 57.085 56.287 0.022 0.000 1.049 37 K CB 0.204 32.716 32.500 0.020 0.000 0.881 37 K HN 0.461 nan 8.250 nan 0.000 0.542 38 E N 0.056 120.269 120.200 0.023 0.000 2.216 38 E HA -0.013 4.343 4.350 0.010 0.000 0.192 38 E C 1.308 177.922 176.600 0.024 0.000 0.988 38 E CA 0.417 56.830 56.400 0.022 0.000 0.834 38 E CB -0.084 29.628 29.700 0.021 0.000 0.772 38 E HN 0.038 nan 8.360 nan 0.000 0.479 39 L N 0.399 121.638 121.223 0.027 0.000 2.043 39 L HA -0.194 4.152 4.340 0.010 0.000 0.212 39 L C 1.890 178.779 176.870 0.032 0.000 1.075 39 L CA 1.657 56.514 54.840 0.030 0.000 0.752 39 L CB -0.472 41.607 42.059 0.032 0.000 0.891 39 L HN 0.212 nan 8.230 nan 0.000 0.432 40 L N -1.768 119.473 121.223 0.031 0.000 2.291 40 L HA -0.166 4.180 4.340 0.010 0.000 0.214 40 L C 2.209 179.099 176.870 0.033 0.000 1.120 40 L CA 0.602 55.462 54.840 0.034 0.000 0.799 40 L CB -0.505 41.571 42.059 0.029 0.000 0.925 40 L HN 0.116 nan 8.230 nan 0.000 0.446 41 K N 0.770 121.186 120.400 0.027 0.000 2.362 41 K HA -0.027 4.299 4.320 0.010 0.000 0.200 41 K C 1.594 178.208 176.600 0.024 0.000 1.046 41 K CA 0.959 57.260 56.287 0.024 0.000 0.952 41 K CB -0.056 32.456 32.500 0.019 0.000 0.753 41 K HN 0.261 nan 8.250 nan 0.000 0.466 42 A N -0.287 122.549 122.820 0.026 0.000 2.507 42 A HA 0.286 4.612 4.320 0.010 0.000 0.270 42 A C 1.041 178.640 177.584 0.025 0.000 1.318 42 A CA 0.014 52.064 52.037 0.021 0.000 0.924 42 A CB -0.219 18.792 19.000 0.017 0.000 1.061 42 A HN 0.181 nan 8.150 nan 0.000 0.516 43 I N -2.372 118.222 120.570 0.040 0.000 3.685 43 I HA 0.175 4.351 4.170 0.010 0.000 0.258 43 I C -1.535 174.618 176.117 0.061 0.000 1.135 43 I CA -0.730 60.603 61.300 0.055 0.000 1.436 43 I CB -0.489 37.578 38.000 0.110 0.000 1.670 43 I HN -0.169 nan 8.210 nan 0.000 0.424 44 P HA -0.223 nan 4.420 nan 0.000 0.020 44 P C 0.801 178.142 177.300 0.068 0.000 0.697 44 P CA 1.395 64.538 63.100 0.070 0.000 1.030 44 P CB -0.836 30.890 31.700 0.043 0.000 1.897 45 S N -3.096 112.659 115.700 0.091 0.000 2.522 45 S HA -0.019 4.457 4.470 0.010 0.000 0.227 45 S C 1.775 176.516 174.600 0.235 0.000 0.986 45 S CA 0.005 58.284 58.200 0.131 0.000 0.929 45 S CB -0.477 62.773 63.200 0.083 0.000 0.769 45 S HN 0.235 nan 8.310 nan 0.000 0.529 46 L N 1.810 123.167 121.223 0.224 0.000 2.043 46 L HA -0.172 4.174 4.340 0.010 0.000 0.212 46 L C 1.659 178.567 176.870 0.065 0.000 1.075 46 L CA 1.553 56.475 54.840 0.138 0.000 0.752 46 L CB -0.809 41.310 42.059 0.099 0.000 0.891 46 L HN 0.359 nan 8.230 nan 0.000 0.432 47 N N -0.055 118.683 118.700 0.063 0.000 2.520 47 N HA -0.137 4.609 4.740 0.010 0.000 0.185 47 N C 1.444 176.975 175.510 0.036 0.000 1.068 47 N CA 0.773 53.846 53.050 0.038 0.000 0.911 47 N CB -0.133 38.374 38.487 0.032 0.000 0.961 47 N HN 0.337 nan 8.380 nan 0.000 0.446 48 K N 0.270 120.702 120.400 0.054 0.000 2.366 48 K HA 0.124 4.450 4.320 0.010 0.000 0.198 48 K C 1.470 178.089 176.600 0.033 0.000 1.044 48 K CA 0.610 56.927 56.287 0.050 0.000 0.973 48 K CB 0.206 32.751 32.500 0.074 0.000 0.767 48 K HN 0.388 nan 8.250 nan 0.000 0.475 49 I N -4.807 115.770 120.570 0.012 0.000 4.456 49 I HA 0.352 4.528 4.170 0.010 0.000 0.329 49 I C 0.175 176.270 176.117 -0.037 0.000 1.313 49 I CA -0.593 60.691 61.300 -0.026 0.000 1.205 49 I CB 1.033 38.979 38.000 -0.090 0.000 1.179 49 I HN -0.203 nan 8.210 nan 0.000 0.419 50 A N 1.236 124.039 122.820 -0.027 0.000 2.605 50 A HA 0.662 4.987 4.320 0.010 0.000 0.294 50 A C -1.036 176.542 177.584 -0.010 0.000 1.062 50 A CA -0.751 51.272 52.037 -0.024 0.000 0.682 50 A CB 1.151 20.127 19.000 -0.040 0.000 1.278 50 A HN 0.193 nan 8.150 nan 0.000 0.410 51 R N 1.363 121.859 120.500 -0.006 0.000 2.267 51 R HA 0.426 4.772 4.340 0.010 0.000 0.319 51 R C -0.690 175.609 176.300 -0.002 0.000 1.067 51 R CA -0.254 55.846 56.100 -0.000 0.000 0.936 51 R CB 0.514 30.814 30.300 0.001 0.000 1.006 51 R HN 0.496 nan 8.270 nan 0.000 0.452 52 I N 3.559 124.131 120.570 0.002 0.000 2.336 52 I HA 0.142 4.318 4.170 0.010 0.000 0.292 52 I C 0.146 176.267 176.117 0.008 0.000 0.991 52 I CA -0.364 60.938 61.300 0.003 0.000 1.227 52 I CB 1.587 39.591 38.000 0.006 0.000 1.366 52 I HN 0.503 nan 8.210 nan 0.000 0.466 53 Q N 4.920 124.725 119.800 0.008 0.000 2.462 53 Q HA 0.477 4.823 4.340 0.010 0.000 0.247 53 Q C 0.310 176.318 176.000 0.014 0.000 1.044 53 Q CA -0.417 55.393 55.803 0.011 0.000 0.803 53 Q CB 1.955 30.699 28.738 0.010 0.000 1.190 53 Q HN 0.825 nan 8.270 nan 0.000 0.507 54 G N 2.194 111.004 108.800 0.016 0.000 2.412 54 G HA2 0.532 4.498 3.960 0.010 0.000 0.318 54 G HA3 0.532 4.498 3.960 0.010 0.000 0.318 54 G C -0.648 174.266 174.900 0.022 0.000 1.146 54 G CA -0.244 44.868 45.100 0.020 0.000 0.882 54 G HN 0.636 nan 8.290 nan 0.000 0.501 55 E N -0.092 120.123 120.200 0.026 0.000 2.412 55 E HA 0.348 4.704 4.350 0.010 0.000 0.279 55 E C -1.278 175.340 176.600 0.031 0.000 0.984 55 E CA -0.950 55.467 56.400 0.027 0.000 0.788 55 E CB 1.407 31.124 29.700 0.028 0.000 1.277 55 E HN 0.390 nan 8.360 nan 0.000 0.455 56 Q N 1.656 121.474 119.800 0.030 0.000 2.303 56 Q HA 0.284 4.629 4.340 0.010 0.000 0.257 56 Q C -0.238 175.783 176.000 0.036 0.000 0.941 56 Q CA -0.377 55.445 55.803 0.031 0.000 0.931 56 Q CB 1.684 30.438 28.738 0.026 0.000 1.215 56 Q HN 0.590 nan 8.270 nan 0.000 0.437 57 V N 2.294 122.233 119.914 0.042 0.000 2.575 57 V HA 0.033 4.159 4.120 0.010 0.000 0.242 57 V C 0.375 176.495 176.094 0.044 0.000 1.045 57 V CA 1.326 63.656 62.300 0.051 0.000 1.065 57 V CB 0.450 32.314 31.823 0.069 0.000 0.717 57 V HN 0.881 nan 8.190 nan 0.000 0.467 58 S N -0.965 114.754 115.700 0.032 0.000 2.643 58 S HA 0.503 4.979 4.470 0.010 0.000 0.270 58 S C -1.072 173.533 174.600 0.010 0.000 1.166 58 S CA -0.707 57.504 58.200 0.018 0.000 0.815 58 S CB 2.250 65.458 63.200 0.012 0.000 1.139 58 S HN 0.117 nan 8.310 nan 0.000 0.472 59 N N 0.763 119.464 118.700 0.003 0.000 2.725 59 N HA 0.461 5.207 4.740 0.010 0.000 0.248 59 N C -1.115 174.392 175.510 -0.004 0.000 1.402 59 N CA -0.474 52.578 53.050 0.003 0.000 0.766 59 N CB 0.169 38.662 38.487 0.011 0.000 1.223 59 N HN 0.848 nan 8.380 nan 0.000 0.515 60 I N -1.983 118.577 120.570 -0.017 0.000 2.934 60 I HA 0.812 4.988 4.170 0.010 0.000 0.306 60 I C 0.682 176.785 176.117 -0.023 0.000 1.110 60 I CA -1.337 59.949 61.300 -0.024 0.000 1.019 60 I CB 1.863 39.840 38.000 -0.039 0.000 1.227 60 I HN 0.095 nan 8.210 nan 0.000 0.434 61 G N 1.223 110.015 108.800 -0.014 0.000 2.483 61 G HA2 0.295 4.261 3.960 0.010 0.000 0.248 61 G HA3 0.295 4.261 3.960 0.010 0.000 0.248 61 G C 0.852 175.742 174.900 -0.016 0.000 1.248 61 G CA 0.060 45.161 45.100 0.002 0.000 0.838 61 G HN 0.969 nan 8.290 nan 0.000 0.566 62 S N 0.580 116.285 115.700 0.009 0.000 2.515 62 S HA -0.152 4.324 4.470 0.010 0.000 0.231 62 S C 1.914 176.545 174.600 0.052 0.000 0.987 62 S CA 1.170 59.379 58.200 0.016 0.000 0.936 62 S CB -0.101 63.178 63.200 0.132 0.000 0.766 62 S HN 0.760 nan 8.310 nan 0.000 0.528 63 Q N 1.083 120.904 119.800 0.034 0.000 2.439 63 Q HA -0.085 4.260 4.340 0.010 0.000 0.211 63 Q C 0.185 176.173 176.000 -0.021 0.000 0.978 63 Q CA 1.296 57.106 55.803 0.013 0.000 0.897 63 Q CB -0.519 28.221 28.738 0.003 0.000 0.956 63 Q HN 0.565 nan 8.270 nan 0.000 0.483 64 D N 0.386 120.765 120.400 -0.035 0.000 2.402 64 D HA 0.131 4.777 4.640 0.010 0.000 0.216 64 D C -0.139 176.107 176.300 -0.090 0.000 1.128 64 D CA -0.289 53.674 54.000 -0.061 0.000 0.833 64 D CB 0.206 40.974 40.800 -0.053 0.000 0.971 64 D HN 0.199 nan 8.370 nan 0.000 0.503 65 M N 2.417 121.966 119.600 -0.086 0.000 2.245 65 M HA 0.076 4.562 4.480 0.010 0.000 0.344 65 M C -0.100 176.008 176.300 -0.320 0.000 1.170 65 M CA 0.006 55.223 55.300 -0.137 0.000 1.135 65 M CB 0.211 32.818 32.600 0.011 0.000 1.574 65 M HN -0.003 nan 8.290 nan 0.000 0.452 66 N N 1.508 119.934 118.700 -0.458 0.000 3.039 66 N HA 0.290 5.036 4.740 0.010 0.000 0.257 66 N C -0.485 174.638 175.510 -0.645 0.000 1.497 66 N CA -0.666 52.060 53.050 -0.540 0.000 0.861 66 N CB 0.349 38.663 38.487 -0.290 0.000 1.479 66 N HN 0.625 nan 8.380 nan 0.000 0.547 67 E N -0.447 119.473 120.200 -0.467 0.000 2.152 67 E HA -0.171 4.184 4.350 0.010 0.000 0.192 67 E C 0.914 177.528 176.600 0.023 0.000 0.983 67 E CA 0.900 57.180 56.400 -0.200 0.000 0.818 67 E CB 0.082 29.703 29.700 -0.133 0.000 0.758 67 E HN 0.752 nan 8.360 nan 0.000 0.467 68 E N 1.178 121.334 120.200 -0.074 0.000 2.085 68 E HA -0.214 4.142 4.350 0.010 0.000 0.194 68 E C 2.013 178.677 176.600 0.107 0.000 0.994 68 E CA 1.044 57.441 56.400 -0.004 0.000 0.801 68 E CB -0.018 29.656 29.700 -0.045 0.000 0.743 68 E HN 0.257 nan 8.360 nan 0.000 0.453 69 I N -0.331 120.274 120.570 0.059 0.000 2.353 69 I HA -0.203 3.973 4.170 0.010 0.000 0.248 69 I C 2.038 178.335 176.117 0.301 0.000 1.119 69 I CA 0.446 61.826 61.300 0.133 0.000 1.417 69 I CB -0.379 37.660 38.000 0.065 0.000 1.078 69 I HN 0.270 nan 8.210 nan 0.000 0.421 70 W N 1.057 122.391 121.300 0.057 0.000 2.321 70 W HA -0.202 4.463 4.660 0.008 0.000 0.306 70 W C 2.430 179.051 176.519 0.171 0.000 1.217 70 W CA 1.225 58.577 57.345 0.013 0.000 1.257 70 W CB -1.287 27.934 29.460 -0.397 0.000 1.145 70 W HN 0.079 nan 8.180 nan 0.000 0.509 71 F N 0.047 120.174 119.950 0.295 0.000 2.206 71 F HA -0.126 4.407 4.527 0.010 0.000 0.298 71 F C 2.482 178.394 175.800 0.187 0.000 1.090 71 F CA 1.701 59.857 58.000 0.261 0.000 1.323 71 F CB -0.546 38.566 39.000 0.187 0.000 1.028 71 F HN -0.233 nan 8.300 nan 0.000 0.492 72 K N 0.581 121.178 120.400 0.328 0.000 2.026 72 K HA -0.228 4.098 4.320 0.010 0.000 0.208 72 K C 2.120 178.823 176.600 0.171 0.000 1.048 72 K CA 1.431 57.840 56.287 0.204 0.000 0.929 72 K CB -0.428 32.163 32.500 0.151 0.000 0.713 72 K HN 0.193 nan 8.250 nan 0.000 0.439 73 L N 1.091 122.430 121.223 0.193 0.000 2.012 73 L HA -0.123 4.223 4.340 0.010 0.000 0.210 73 L C 2.241 179.186 176.870 0.124 0.000 1.073 73 L CA 2.240 57.176 54.840 0.160 0.000 0.748 73 L CB -0.822 41.360 42.059 0.204 0.000 0.891 73 L HN 0.232 nan 8.230 nan 0.000 0.431 74 A N -1.255 121.648 122.820 0.139 0.000 1.933 74 A HA -0.236 4.090 4.320 0.010 0.000 0.218 74 A C 2.188 179.796 177.584 0.039 0.000 1.175 74 A CA 1.770 53.841 52.037 0.057 0.000 0.628 74 A CB -0.563 18.447 19.000 0.017 0.000 0.814 74 A HN 0.684 nan 8.150 nan 0.000 0.444 75 Q N -1.322 118.524 119.800 0.077 0.000 2.079 75 Q HA -0.171 4.175 4.340 0.010 0.000 0.200 75 Q C 2.384 178.418 176.000 0.058 0.000 0.974 75 Q CA 1.468 57.312 55.803 0.069 0.000 0.840 75 Q CB -0.157 28.645 28.738 0.108 0.000 0.898 75 Q HN 0.498 nan 8.270 nan 0.000 0.430 76 R N 1.012 121.552 120.500 0.067 0.000 2.075 76 R HA -0.070 4.276 4.340 0.010 0.000 0.232 76 R C 1.979 178.303 176.300 0.040 0.000 1.126 76 R CA 1.605 57.737 56.100 0.054 0.000 0.963 76 R CB -0.775 29.562 30.300 0.061 0.000 0.858 76 R HN 0.261 nan 8.270 nan 0.000 0.435 77 A N -0.061 122.782 122.820 0.038 0.000 1.902 77 A HA -0.224 4.102 4.320 0.010 0.000 0.217 77 A C 2.108 179.699 177.584 0.013 0.000 1.181 77 A CA 1.728 53.778 52.037 0.022 0.000 0.623 77 A CB -0.647 18.362 19.000 0.014 0.000 0.818 77 A HN 0.436 nan 8.150 nan 0.000 0.443 78 Q N 0.069 119.876 119.800 0.012 0.000 2.084 78 Q HA -0.165 4.181 4.340 0.010 0.000 0.202 78 Q C 1.871 177.880 176.000 0.016 0.000 0.978 78 Q CA 2.174 57.983 55.803 0.012 0.000 0.844 78 Q CB -0.343 28.402 28.738 0.011 0.000 0.898 78 Q HN 0.751 nan 8.270 nan 0.000 0.426 79 E N -0.385 119.828 120.200 0.021 0.000 2.077 79 E HA -0.178 4.178 4.350 0.010 0.000 0.193 79 E C 2.010 178.620 176.600 0.016 0.000 0.989 79 E CA 1.294 57.706 56.400 0.020 0.000 0.800 79 E CB -0.136 29.579 29.700 0.025 0.000 0.746 79 E HN 0.376 nan 8.360 nan 0.000 0.452 80 L N 0.482 121.715 121.223 0.017 0.000 2.056 80 L HA -0.174 4.172 4.340 0.010 0.000 0.207 80 L C 2.424 179.299 176.870 0.008 0.000 1.078 80 L CA 0.729 55.577 54.840 0.013 0.000 0.749 80 L CB -0.261 41.806 42.059 0.014 0.000 0.901 80 L HN 0.134 nan 8.230 nan 0.000 0.433 81 L N -0.517 120.710 121.223 0.007 0.000 2.131 81 L HA -0.215 4.130 4.340 0.010 0.000 0.210 81 L C 1.847 178.720 176.870 0.006 0.000 1.092 81 L CA 0.876 55.718 54.840 0.003 0.000 0.759 81 L CB -0.513 41.547 42.059 0.001 0.000 0.903 81 L HN 0.251 nan 8.230 nan 0.000 0.435 82 D N -0.682 119.724 120.400 0.009 0.000 2.348 82 D HA -0.088 4.558 4.640 0.010 0.000 0.216 82 D C 0.634 176.938 176.300 0.007 0.000 0.970 82 D CA 0.651 54.656 54.000 0.009 0.000 0.889 82 D CB -0.174 40.632 40.800 0.010 0.000 0.912 82 D HN 0.189 nan 8.370 nan 0.000 0.524 83 D N -0.112 120.292 120.400 0.006 0.000 2.312 83 D HA 0.006 4.652 4.640 0.010 0.000 0.252 83 D C 1.171 177.473 176.300 0.003 0.000 1.150 83 D CA -0.043 53.960 54.000 0.005 0.000 0.870 83 D CB 1.131 41.935 40.800 0.007 0.000 1.153 83 D HN -0.086 nan 8.370 nan 0.000 0.457 84 S N 3.818 119.520 115.700 0.002 0.000 2.500 84 S HA -0.120 4.356 4.470 0.010 0.000 0.239 84 S C 1.464 176.064 174.600 0.000 0.000 0.989 84 S CA 0.524 58.724 58.200 0.001 0.000 0.951 84 S CB -0.031 63.169 63.200 0.000 0.000 0.759 84 S HN 0.523 nan 8.310 nan 0.000 0.523 85 R N 0.151 120.652 120.500 0.001 0.000 2.297 85 R HA 0.296 4.642 4.340 0.010 0.000 0.197 85 R C -0.329 175.971 176.300 0.000 0.000 0.943 85 R CA 0.148 56.248 56.100 0.001 0.000 1.038 85 R CB 0.054 30.355 30.300 0.003 0.000 0.957 85 R HN 0.371 nan 8.270 nan 0.000 0.484 86 I N 1.267 121.837 120.570 0.000 0.000 2.336 86 I HA 0.108 4.284 4.170 0.010 0.000 0.292 86 I C 0.559 176.674 176.117 -0.005 0.000 0.991 86 I CA -0.201 61.098 61.300 -0.001 0.000 1.227 86 I CB 1.826 39.827 38.000 0.001 0.000 1.366 86 I HN -0.062 nan 8.210 nan 0.000 0.466 87 Q N 3.665 123.461 119.800 -0.007 0.000 2.376 87 Q HA 0.345 4.691 4.340 0.010 0.000 0.206 87 Q C 0.763 176.755 176.000 -0.014 0.000 0.921 87 Q CA 0.227 56.024 55.803 -0.011 0.000 0.911 87 Q CB 0.796 29.527 28.738 -0.012 0.000 1.032 87 Q HN 0.907 nan 8.270 nan 0.000 0.510 88 G N -1.754 107.038 108.800 -0.013 0.000 2.451 88 G HA2 0.508 4.474 3.960 0.010 0.000 0.292 88 G HA3 0.508 4.474 3.960 0.010 0.000 0.292 88 G C -1.866 173.027 174.900 -0.012 0.000 1.427 88 G CA -0.612 44.478 45.100 -0.016 0.000 0.792 88 G HN -0.155 nan 8.290 nan 0.000 0.498 89 V N -0.119 119.787 119.914 -0.012 0.000 2.638 89 V HA 0.657 4.783 4.120 0.010 0.000 0.306 89 V C -0.392 175.699 176.094 -0.006 0.000 1.052 89 V CA -0.712 61.585 62.300 -0.006 0.000 0.885 89 V CB 1.704 33.525 31.823 -0.003 0.000 0.999 89 V HN 0.702 nan 8.190 nan 0.000 0.424 90 V N 5.979 125.892 119.914 -0.000 0.000 2.459 90 V HA 0.563 4.689 4.120 0.010 0.000 0.295 90 V C -0.352 175.754 176.094 0.021 0.000 1.029 90 V CA -0.440 61.861 62.300 0.003 0.000 0.874 90 V CB 1.911 33.731 31.823 -0.004 0.000 0.985 90 V HN 0.693 nan 8.190 nan 0.000 0.438 91 I N 4.037 124.625 120.570 0.031 0.000 2.389 91 I HA 0.385 4.561 4.170 0.010 0.000 0.288 91 I C 0.357 176.525 176.117 0.085 0.000 0.999 91 I CA -0.358 60.981 61.300 0.066 0.000 1.129 91 I CB 2.262 40.311 38.000 0.082 0.000 1.288 91 I HN 0.704 nan 8.210 nan 0.000 0.444 92 T N 2.241 116.851 114.554 0.093 0.000 2.845 92 T HA 0.442 4.798 4.350 0.010 0.000 0.288 92 T C -0.501 174.301 174.700 0.171 0.000 0.980 92 T CA -0.447 61.717 62.100 0.107 0.000 1.071 92 T CB 1.301 70.212 68.868 0.073 0.000 0.941 92 T HN 0.562 nan 8.240 nan 0.000 0.487 93 H N 0.657 119.760 119.070 0.055 0.000 3.079 93 H HA 0.433 4.995 4.556 0.011 0.000 0.356 93 H C 0.232 175.618 175.328 0.096 0.000 1.221 93 H CA -0.352 55.743 56.048 0.078 0.000 1.185 93 H CB 1.691 31.499 29.762 0.076 0.000 1.882 93 H HN 1.067 nan 8.280 nan 0.000 0.543 94 G N 0.803 109.712 108.800 0.183 0.000 2.491 94 G HA2 0.110 4.076 3.960 0.010 0.000 0.238 94 G HA3 0.110 4.076 3.960 0.010 0.000 0.238 94 G C 1.123 176.266 174.900 0.406 0.000 1.277 94 G CA 0.365 45.609 45.100 0.241 0.000 0.851 94 G HN 0.679 nan 8.290 nan 0.000 0.573 95 T N -1.139 113.612 114.554 0.328 0.000 3.023 95 T HA -0.060 4.296 4.350 0.010 0.000 0.266 95 T C 1.454 176.376 174.700 0.369 0.000 1.093 95 T CA 1.323 63.683 62.100 0.433 0.000 1.129 95 T CB -0.012 69.127 68.868 0.452 0.000 0.899 95 T HN 0.353 nan 8.240 nan 0.000 0.491 96 D N 2.571 123.120 120.400 0.250 0.000 2.123 96 D HA -0.072 4.574 4.640 0.010 0.000 0.196 96 D C 2.087 178.505 176.300 0.197 0.000 0.992 96 D CA 2.100 56.202 54.000 0.169 0.000 0.833 96 D CB -0.413 40.459 40.800 0.121 0.000 0.954 96 D HN 0.722 nan 8.370 nan 0.000 0.455 97 T N -2.269 112.452 114.554 0.278 0.000 3.132 97 T HA 0.223 4.579 4.350 0.010 0.000 0.274 97 T C 1.697 176.573 174.700 0.293 0.000 1.011 97 T CA -0.327 61.950 62.100 0.295 0.000 0.899 97 T CB -0.228 68.821 68.868 0.302 0.000 1.089 97 T HN 0.027 nan 8.240 nan 0.000 0.543 98 L N 2.064 123.410 121.223 0.205 0.000 2.051 98 L HA -0.198 4.148 4.340 0.010 0.000 0.214 98 L C 2.833 179.646 176.870 -0.095 0.000 1.076 98 L CA 2.481 57.203 54.840 -0.197 0.000 0.758 98 L CB -0.295 41.731 42.059 -0.054 0.000 0.890 98 L HN 0.560 nan 8.230 nan 0.000 0.433 99 E N -0.781 119.484 120.200 0.107 0.000 2.153 99 E HA -0.274 4.082 4.350 0.010 0.000 0.194 99 E C 1.674 178.337 176.600 0.106 0.000 0.988 99 E CA 1.511 57.968 56.400 0.095 0.000 0.811 99 E CB -0.345 29.447 29.700 0.154 0.000 0.746 99 E HN 0.675 nan 8.360 nan 0.000 0.466 100 E N 1.019 121.322 120.200 0.171 0.000 2.051 100 E HA -0.064 4.292 4.350 0.010 0.000 0.189 100 E C 2.305 178.956 176.600 0.085 0.000 0.979 100 E CA 1.112 57.662 56.400 0.251 0.000 0.803 100 E CB 0.039 30.003 29.700 0.440 0.000 0.761 100 E HN 0.162 nan 8.360 nan 0.000 0.451 101 S N 1.139 116.879 115.700 0.066 0.000 2.370 101 S HA -0.211 4.265 4.470 0.010 0.000 0.226 101 S C 2.154 176.625 174.600 -0.214 0.000 1.033 101 S CA 1.095 59.156 58.200 -0.231 0.000 1.011 101 S CB -0.273 62.931 63.200 0.007 0.000 0.852 101 S HN 0.378 nan 8.310 nan 0.000 0.457 102 A N 0.397 123.137 122.820 -0.133 0.000 1.877 102 A HA -0.140 4.185 4.320 0.010 0.000 0.216 102 A C 1.938 179.515 177.584 -0.011 0.000 1.186 102 A CA 1.551 53.537 52.037 -0.085 0.000 0.620 102 A CB -1.007 17.949 19.000 -0.075 0.000 0.822 102 A HN 0.635 nan 8.150 nan 0.000 0.443 103 Y N -1.540 118.693 120.300 -0.113 0.000 2.200 103 Y HA -0.208 4.351 4.550 0.015 0.000 0.290 103 Y C 2.126 177.937 175.900 -0.149 0.000 1.137 103 Y CA 1.746 59.791 58.100 -0.092 0.000 1.163 103 Y CB -0.270 38.167 38.460 -0.038 0.000 0.988 103 Y HN 0.369 nan 8.280 nan 0.000 0.518 104 F N 0.668 120.346 119.950 -0.454 0.000 2.095 104 F HA -0.298 4.234 4.527 0.008 0.000 0.298 104 F C 1.806 177.301 175.800 -0.508 0.000 1.104 104 F CA 1.830 59.433 58.000 -0.663 0.000 1.232 104 F CB -0.630 37.654 39.000 -1.192 0.000 0.987 104 F HN -0.006 nan 8.300 nan 0.000 0.475 105 L N 0.027 121.020 121.223 -0.384 0.000 2.093 105 L HA -0.224 4.122 4.340 0.010 0.000 0.208 105 L C 2.178 178.860 176.870 -0.312 0.000 1.085 105 L CA 1.520 56.142 54.840 -0.362 0.000 0.755 105 L CB -0.932 41.021 42.059 -0.177 0.000 0.904 105 L HN 0.214 nan 8.230 nan 0.000 0.435 106 N N 0.324 118.885 118.700 -0.232 0.000 2.272 106 N HA -0.166 4.580 4.740 0.010 0.000 0.185 106 N C 1.679 177.079 175.510 -0.183 0.000 1.014 106 N CA 1.214 54.177 53.050 -0.145 0.000 0.870 106 N CB -0.003 38.481 38.487 -0.005 0.000 0.975 106 N HN 0.269 nan 8.380 nan 0.000 0.433 107 L N -0.885 120.122 121.223 -0.359 0.000 2.416 107 L HA 0.092 4.438 4.340 0.010 0.000 0.216 107 L C 1.729 178.444 176.870 -0.259 0.000 1.098 107 L CA 0.325 54.986 54.840 -0.300 0.000 0.840 107 L CB 0.099 41.836 42.059 -0.537 0.000 0.981 107 L HN 0.143 nan 8.230 nan 0.000 0.462 108 V N -4.062 115.595 119.914 -0.428 0.000 3.570 108 V HA 0.235 4.361 4.120 0.010 0.000 0.257 108 V C 0.897 176.906 176.094 -0.141 0.000 1.272 108 V CA -0.232 61.867 62.300 -0.336 0.000 1.079 108 V CB 0.018 31.424 31.823 -0.694 0.000 0.829 108 V HN 0.033 nan 8.190 nan 0.000 0.454 109 L N 2.069 123.174 121.223 -0.197 0.000 2.371 109 L HA 0.489 4.835 4.340 0.010 0.000 0.272 109 L C -0.057 176.739 176.870 -0.122 0.000 1.124 109 L CA -0.088 54.695 54.840 -0.094 0.000 0.816 109 L CB 0.468 42.458 42.059 -0.115 0.000 1.129 109 L HN 0.289 nan 8.230 nan 0.000 0.448 110 H N 2.337 121.373 119.070 -0.057 0.000 2.736 110 H HA 0.393 4.956 4.556 0.011 0.000 0.271 110 H C -0.913 174.401 175.328 -0.024 0.000 1.184 110 H CA -0.104 55.925 56.048 -0.032 0.000 1.378 110 H CB 1.734 31.476 29.762 -0.033 0.000 1.428 110 H HN 0.560 nan 8.280 nan 0.000 0.500 111 S N 1.086 116.792 115.700 0.009 0.000 2.552 111 S HA 0.098 4.574 4.470 0.010 0.000 0.272 111 S C 0.901 175.493 174.600 -0.013 0.000 1.150 111 S CA -0.261 57.943 58.200 0.007 0.000 0.849 111 S CB 1.311 64.511 63.200 -0.001 0.000 1.113 111 S HN 0.609 nan 8.310 nan 0.000 0.458 112 T N 0.445 114.994 114.554 -0.008 0.000 3.081 112 T HA 0.331 4.687 4.350 0.010 0.000 0.250 112 T C 0.408 175.088 174.700 -0.035 0.000 1.100 112 T CA 0.156 62.246 62.100 -0.017 0.000 1.038 112 T CB -0.287 68.575 68.868 -0.011 0.000 0.962 112 T HN 0.501 nan 8.240 nan 0.000 0.516 113 K N 2.414 122.797 120.400 -0.029 0.000 2.258 113 K HA 0.353 4.679 4.320 0.010 0.000 0.264 113 K C -2.779 173.795 176.600 -0.043 0.000 1.007 113 K CA -1.941 54.327 56.287 -0.033 0.000 0.941 113 K CB 0.190 32.677 32.500 -0.022 0.000 0.966 113 K HN 0.112 nan 8.250 nan 0.000 0.480 114 P HA 0.058 nan 4.420 nan 0.000 0.271 114 P C -1.087 176.190 177.300 -0.037 0.000 1.216 114 P CA -0.271 62.802 63.100 -0.045 0.000 0.771 114 P CB 0.702 32.385 31.700 -0.028 0.000 0.864 115 V N 4.631 124.518 119.914 -0.045 0.000 2.444 115 V HA 0.335 4.461 4.120 0.010 0.000 0.294 115 V C -0.115 175.958 176.094 -0.035 0.000 1.022 115 V CA -0.564 61.714 62.300 -0.038 0.000 0.850 115 V CB 2.056 33.850 31.823 -0.048 0.000 0.992 115 V HN 0.211 nan 8.190 nan 0.000 0.426 116 V N 6.451 126.350 119.914 -0.024 0.000 2.444 116 V HA 0.505 4.631 4.120 0.010 0.000 0.294 116 V C -0.464 175.615 176.094 -0.025 0.000 1.022 116 V CA -0.561 61.725 62.300 -0.022 0.000 0.850 116 V CB 1.716 33.529 31.823 -0.016 0.000 0.992 116 V HN 0.621 nan 8.190 nan 0.000 0.426 117 L N 5.154 126.350 121.223 -0.045 0.000 2.325 117 L HA 0.768 5.114 4.340 0.010 0.000 0.279 117 L C -0.165 176.663 176.870 -0.070 0.000 1.054 117 L CA -0.090 54.717 54.840 -0.056 0.000 0.804 117 L CB 1.756 43.742 42.059 -0.122 0.000 1.200 117 L HN 0.500 nan 8.230 nan 0.000 0.436 118 V N 1.586 121.480 119.914 -0.032 0.000 3.012 118 V HA 0.970 5.096 4.120 0.010 0.000 0.307 118 V C -0.415 175.693 176.094 0.022 0.000 1.166 118 V CA 0.175 62.457 62.300 -0.030 0.000 0.974 118 V CB 1.953 33.773 31.823 -0.006 0.000 1.040 118 V HN 0.787 nan 8.190 nan 0.000 0.428 119 G N 3.127 111.944 108.800 0.028 0.000 3.021 119 G HA2 0.970 4.936 3.960 0.010 0.000 0.290 119 G HA3 0.970 4.936 3.960 0.010 0.000 0.290 119 G C -1.087 173.873 174.900 0.100 0.000 1.291 119 G CA -0.270 44.889 45.100 0.097 0.000 0.834 119 G HN 1.663 nan 8.290 nan 0.000 0.564 120 A N -0.783 122.108 122.820 0.118 0.000 2.455 120 A HA 0.609 4.935 4.320 0.010 0.000 0.300 120 A C 0.289 177.935 177.584 0.104 0.000 1.040 120 A CA -0.510 51.582 52.037 0.092 0.000 0.697 120 A CB 1.682 20.707 19.000 0.042 0.000 1.265 120 A HN 0.451 nan 8.150 nan 0.000 0.407 121 M N 0.680 120.342 119.600 0.103 0.000 2.541 121 M HA 0.137 4.623 4.480 0.010 0.000 0.252 121 M C 0.565 176.880 176.300 0.026 0.000 1.125 121 M CA 1.020 56.377 55.300 0.094 0.000 1.091 121 M CB -0.672 31.997 32.600 0.115 0.000 1.420 121 M HN 0.684 nan 8.290 nan 0.000 0.486 122 R N 1.234 121.720 120.500 -0.023 0.000 2.637 122 R HA 0.291 4.637 4.340 0.010 0.000 0.291 122 R C -0.152 176.022 176.300 -0.210 0.000 0.963 122 R CA -0.680 55.358 56.100 -0.103 0.000 0.901 122 R CB 1.279 31.548 30.300 -0.052 0.000 1.160 122 R HN 0.224 nan 8.270 nan 0.000 0.457 123 N N 0.548 118.990 118.700 -0.430 0.000 2.415 123 N HA 0.039 4.785 4.740 0.010 0.000 0.248 123 N C 0.789 176.172 175.510 -0.213 0.000 1.271 123 N CA 0.158 52.913 53.050 -0.493 0.000 0.913 123 N CB 0.917 38.827 38.487 -0.963 0.000 1.129 123 N HN 0.598 nan 8.380 nan 0.000 0.444 124 A N 0.791 123.531 122.820 -0.133 0.000 2.024 124 A HA -0.164 4.162 4.320 0.010 0.000 0.220 124 A C 2.005 179.563 177.584 -0.044 0.000 1.164 124 A CA 1.705 53.708 52.037 -0.057 0.000 0.643 124 A CB -1.120 17.867 19.000 -0.021 0.000 0.806 124 A HN 0.859 nan 8.150 nan 0.000 0.451 125 S N -1.147 114.523 115.700 -0.051 0.000 2.575 125 S HA 0.201 4.677 4.470 0.010 0.000 0.215 125 S C 0.839 175.421 174.600 -0.029 0.000 0.966 125 S CA 0.480 58.666 58.200 -0.025 0.000 0.911 125 S CB -0.528 62.670 63.200 -0.004 0.000 0.780 125 S HN 0.416 nan 8.310 nan 0.000 0.514 126 S N 1.263 116.929 115.700 -0.056 0.000 2.579 126 S HA 0.368 4.844 4.470 0.010 0.000 0.275 126 S C 0.273 174.861 174.600 -0.020 0.000 1.345 126 S CA -0.681 57.493 58.200 -0.043 0.000 1.031 126 S CB -0.134 63.026 63.200 -0.068 0.000 0.892 126 S HN 0.521 nan 8.310 nan 0.000 0.529 127 L N 3.462 124.680 121.223 -0.009 0.000 2.514 127 L HA 0.032 4.378 4.340 0.010 0.000 0.280 127 L C 1.199 178.068 176.870 -0.002 0.000 1.223 127 L CA 0.066 54.905 54.840 -0.002 0.000 0.864 127 L CB 0.076 42.138 42.059 0.005 0.000 1.118 127 L HN 0.960 nan 8.230 nan 0.000 0.494 128 S N 1.041 116.743 115.700 0.002 0.000 3.614 128 S HA -0.201 4.275 4.470 0.010 0.000 0.360 128 S C 0.453 175.054 174.600 0.002 0.000 1.023 128 S CA 0.469 58.672 58.200 0.006 0.000 1.114 128 S CB -1.140 62.069 63.200 0.014 0.000 0.907 128 S HN 0.858 nan 8.310 nan 0.000 0.470 129 A N 1.390 124.205 122.820 -0.008 0.000 2.531 129 A HA 0.341 4.667 4.320 0.010 0.000 0.236 129 A C 1.218 178.800 177.584 -0.003 0.000 1.062 129 A CA 0.365 52.392 52.037 -0.016 0.000 0.760 129 A CB 0.246 19.230 19.000 -0.027 0.000 0.995 129 A HN 0.565 nan 8.150 nan 0.000 0.501 130 D N 2.038 122.440 120.400 0.003 0.000 2.367 130 D HA 0.026 4.672 4.640 0.010 0.000 0.207 130 D C 1.359 177.669 176.300 0.016 0.000 1.034 130 D CA 0.881 54.890 54.000 0.014 0.000 0.861 130 D CB -0.547 40.273 40.800 0.034 0.000 0.943 130 D HN 0.546 nan 8.370 nan 0.000 0.515 131 G N 1.039 109.848 108.800 0.014 0.000 2.408 131 G HA2 -0.088 3.878 3.960 0.010 0.000 0.217 131 G HA3 -0.088 3.878 3.960 0.010 0.000 0.217 131 G C 1.719 176.635 174.900 0.027 0.000 1.150 131 G CA 1.019 46.133 45.100 0.024 0.000 0.776 131 G HN 0.433 nan 8.290 nan 0.000 0.542 132 A N 0.543 123.375 122.820 0.021 0.000 1.877 132 A HA 0.044 4.370 4.320 0.010 0.000 0.216 132 A C 2.326 179.936 177.584 0.045 0.000 1.186 132 A CA 1.680 53.736 52.037 0.032 0.000 0.620 132 A CB -0.466 18.545 19.000 0.018 0.000 0.822 132 A HN 0.427 nan 8.150 nan 0.000 0.443 133 L N 0.132 121.361 121.223 0.009 0.000 2.156 133 L HA -0.067 4.279 4.340 0.010 0.000 0.208 133 L C 1.742 178.623 176.870 0.018 0.000 1.095 133 L CA 1.877 56.709 54.840 -0.014 0.000 0.770 133 L CB -0.820 41.168 42.059 -0.118 0.000 0.914 133 L HN 0.294 nan 8.230 nan 0.000 0.439 134 N N -0.400 118.308 118.700 0.015 0.000 2.120 134 N HA -0.193 4.553 4.740 0.010 0.000 0.188 134 N C 1.755 177.285 175.510 0.033 0.000 1.024 134 N CA 1.573 54.635 53.050 0.021 0.000 0.852 134 N CB -0.481 38.024 38.487 0.031 0.000 1.003 134 N HN 0.298 nan 8.380 nan 0.000 0.424 135 L N -0.044 121.209 121.223 0.049 0.000 2.056 135 L HA -0.082 4.264 4.340 0.010 0.000 0.207 135 L C 2.075 178.977 176.870 0.053 0.000 1.078 135 L CA 1.417 56.283 54.840 0.045 0.000 0.749 135 L CB -1.059 41.030 42.059 0.050 0.000 0.901 135 L HN 0.167 nan 8.230 nan 0.000 0.433 136 Y N 0.554 120.839 120.300 -0.025 0.000 2.081 136 Y HA -0.336 4.219 4.550 0.008 0.000 0.280 136 Y C 2.589 178.468 175.900 -0.036 0.000 1.163 136 Y CA 2.301 60.386 58.100 -0.026 0.000 1.135 136 Y CB -0.140 38.303 38.460 -0.028 0.000 0.970 136 Y HN 0.321 nan 8.280 nan 0.000 0.498 137 E N -0.011 120.234 120.200 0.075 0.000 2.085 137 E HA -0.207 4.149 4.350 0.010 0.000 0.194 137 E C 2.277 178.826 176.600 -0.085 0.000 0.994 137 E CA 1.409 57.791 56.400 -0.029 0.000 0.801 137 E CB -0.495 29.202 29.700 -0.005 0.000 0.743 137 E HN 0.564 nan 8.360 nan 0.000 0.453 138 A N -0.155 122.631 122.820 -0.056 0.000 1.902 138 A HA -0.172 4.154 4.320 0.010 0.000 0.217 138 A C 2.440 179.977 177.584 -0.078 0.000 1.181 138 A CA 1.631 53.637 52.037 -0.051 0.000 0.623 138 A CB -0.706 18.279 19.000 -0.026 0.000 0.818 138 A HN 0.186 nan 8.150 nan 0.000 0.443 139 V N -0.605 119.239 119.914 -0.117 0.000 2.427 139 V HA -0.187 3.939 4.120 0.010 0.000 0.248 139 V C 2.772 178.764 176.094 -0.170 0.000 1.051 139 V CA 2.200 64.419 62.300 -0.135 0.000 1.048 139 V CB -0.680 31.049 31.823 -0.156 0.000 0.666 139 V HN 0.643 nan 8.190 nan 0.000 0.456 140 S N -0.341 115.205 115.700 -0.257 0.000 2.368 140 S HA -0.165 4.311 4.470 0.010 0.000 0.225 140 S C 1.988 176.525 174.600 -0.106 0.000 1.030 140 S CA 1.769 59.839 58.200 -0.217 0.000 0.999 140 S CB -0.161 62.886 63.200 -0.256 0.000 0.844 140 S HN 0.343 nan 8.310 nan 0.000 0.459 141 V N 1.927 121.792 119.914 -0.081 0.000 2.343 141 V HA -0.117 4.009 4.120 0.010 0.000 0.247 141 V C 2.754 178.848 176.094 0.000 0.000 1.051 141 V CA 1.722 64.007 62.300 -0.024 0.000 1.036 141 V CB -1.205 30.604 31.823 -0.024 0.000 0.654 141 V HN 0.596 nan 8.190 nan 0.000 0.451 142 A N 0.319 123.123 122.820 -0.027 0.000 2.067 142 A HA -0.093 4.233 4.320 0.010 0.000 0.219 142 A C 2.240 179.811 177.584 -0.022 0.000 1.158 142 A CA 1.800 53.825 52.037 -0.020 0.000 0.661 142 A CB -0.484 18.498 19.000 -0.030 0.000 0.801 142 A HN 0.661 nan 8.150 nan 0.000 0.452 143 V N -2.141 117.753 119.914 -0.034 0.000 3.406 143 V HA 0.073 4.199 4.120 0.010 0.000 0.263 143 V C 0.700 176.786 176.094 -0.014 0.000 1.172 143 V CA 0.380 62.663 62.300 -0.029 0.000 1.140 143 V CB -1.005 30.792 31.823 -0.044 0.000 0.784 143 V HN 0.506 nan 8.190 nan 0.000 0.467 144 N N 2.311 121.012 118.700 0.002 0.000 2.497 144 N HA -0.024 4.722 4.740 0.010 0.000 0.268 144 N C 1.228 176.752 175.510 0.022 0.000 1.171 144 N CA 0.788 53.852 53.050 0.024 0.000 0.948 144 N CB 1.705 40.229 38.487 0.062 0.000 1.069 144 N HN 0.733 nan 8.380 nan 0.000 0.460 145 E N 3.515 123.721 120.200 0.010 0.000 2.153 145 E HA -0.141 4.215 4.350 0.010 0.000 0.194 145 E C 0.645 177.229 176.600 -0.026 0.000 0.988 145 E CA 1.302 57.696 56.400 -0.009 0.000 0.811 145 E CB 0.072 29.765 29.700 -0.011 0.000 0.746 145 E HN 0.375 nan 8.360 nan 0.000 0.466 146 K N 0.547 120.945 120.400 -0.003 0.000 2.486 146 K HA 0.145 4.471 4.320 0.010 0.000 0.194 146 K C 1.657 178.103 176.600 -0.257 0.000 1.033 146 K CA 0.561 56.802 56.287 -0.076 0.000 1.004 146 K CB 0.025 32.548 32.500 0.038 0.000 0.798 146 K HN 0.123 nan 8.250 nan 0.000 0.495 147 S N 0.839 116.484 115.700 -0.093 0.000 2.522 147 S HA 0.084 4.560 4.470 0.010 0.000 0.227 147 S C 0.938 175.434 174.600 -0.173 0.000 0.986 147 S CA 0.085 58.202 58.200 -0.138 0.000 0.929 147 S CB 0.002 63.248 63.200 0.078 0.000 0.769 147 S HN 0.352 nan 8.310 nan 0.000 0.529 148 A N 1.851 124.589 122.820 -0.136 0.000 2.366 148 A HA 0.477 4.803 4.320 0.010 0.000 0.249 148 A C 0.952 178.457 177.584 -0.133 0.000 1.084 148 A CA -0.268 51.704 52.037 -0.108 0.000 0.794 148 A CB -0.246 18.712 19.000 -0.071 0.000 1.034 148 A HN 0.298 nan 8.150 nan 0.000 0.491 149 N N -1.120 117.523 118.700 -0.095 0.000 2.782 149 N HA -0.154 4.592 4.740 0.010 0.000 0.251 149 N C 0.312 175.771 175.510 -0.084 0.000 1.101 149 N CA 1.871 54.895 53.050 -0.045 0.000 0.764 149 N CB -1.017 37.452 38.487 -0.031 0.000 1.122 149 N HN 0.750 nan 8.380 nan 0.000 0.561 150 K N -0.226 120.028 120.400 -0.244 0.000 2.387 150 K HA 0.382 4.708 4.320 0.010 0.000 0.203 150 K C 0.917 177.099 176.600 -0.698 0.000 1.030 150 K CA 0.347 56.424 56.287 -0.350 0.000 1.099 150 K CB 0.402 32.716 32.500 -0.311 0.000 0.863 150 K HN 0.430 nan 8.250 nan 0.000 0.529 151 G N 0.883 109.100 108.800 -0.973 0.000 2.741 151 G HA2 -0.254 3.712 3.960 0.010 0.000 0.222 151 G HA3 -0.254 3.712 3.960 0.010 0.000 0.222 151 G C -0.375 174.338 174.900 -0.312 0.000 1.364 151 G CA -0.788 43.831 45.100 -0.802 0.000 0.866 151 G HN -0.022 nan 8.290 nan 0.000 0.555 152 V N 0.777 120.581 119.914 -0.183 0.000 2.715 152 V HA 0.485 4.611 4.120 0.010 0.000 0.299 152 V C 1.119 177.175 176.094 -0.064 0.000 1.054 152 V CA 0.246 62.484 62.300 -0.102 0.000 1.077 152 V CB 0.915 32.689 31.823 -0.082 0.000 0.972 152 V HN 0.658 nan 8.190 nan 0.000 0.484 153 L N 4.536 125.736 121.223 -0.038 0.000 2.319 153 L HA 0.728 5.074 4.340 0.010 0.000 0.267 153 L C -0.741 176.130 176.870 0.002 0.000 1.011 153 L CA -0.888 53.957 54.840 0.008 0.000 0.818 153 L CB 2.139 44.216 42.059 0.030 0.000 1.316 153 L HN 0.298 nan 8.230 nan 0.000 0.432 154 V N 2.070 122.013 119.914 0.048 0.000 2.588 154 V HA 0.461 4.587 4.120 0.010 0.000 0.304 154 V C -0.478 175.663 176.094 0.078 0.000 1.042 154 V CA -0.609 61.692 62.300 0.001 0.000 0.877 154 V CB 2.353 34.126 31.823 -0.084 0.000 0.996 154 V HN 0.406 nan 8.190 nan 0.000 0.425 155 V N 6.238 126.158 119.914 0.009 0.000 2.444 155 V HA 0.657 4.783 4.120 0.010 0.000 0.294 155 V C -0.314 175.792 176.094 0.020 0.000 1.022 155 V CA -0.326 61.986 62.300 0.020 0.000 0.850 155 V CB 1.645 33.458 31.823 -0.017 0.000 0.992 155 V HN 0.755 nan 8.190 nan 0.000 0.426 156 M N 2.994 122.650 119.600 0.094 0.000 2.371 156 M HA 0.377 4.863 4.480 0.010 0.000 0.287 156 M C -0.214 176.175 176.300 0.149 0.000 1.149 156 M CA -0.476 54.896 55.300 0.119 0.000 0.929 156 M CB 1.354 34.045 32.600 0.152 0.000 1.683 156 M HN 0.799 nan 8.290 nan 0.000 0.470 157 D N 2.366 122.828 120.400 0.103 0.000 2.708 157 D HA -0.192 4.454 4.640 0.010 0.000 0.236 157 D C -0.379 175.952 176.300 0.052 0.000 1.146 157 D CA 1.850 55.903 54.000 0.088 0.000 0.662 157 D CB -0.540 40.345 40.800 0.141 0.000 1.059 157 D HN 0.807 nan 8.370 nan 0.000 0.428 158 D N -2.118 118.289 120.400 0.012 0.000 3.070 158 D HA -0.149 4.497 4.640 0.010 0.000 0.210 158 D C -0.208 176.065 176.300 -0.046 0.000 1.103 158 D CA 1.582 55.584 54.000 0.005 0.000 0.980 158 D CB -1.716 39.131 40.800 0.078 0.000 1.100 158 D HN 0.470 nan 8.370 nan 0.000 0.423 159 T N 0.382 114.878 114.554 -0.096 0.000 2.876 159 T HA 0.717 5.073 4.350 0.010 0.000 0.289 159 T C 0.425 174.891 174.700 -0.389 0.000 1.014 159 T CA -0.590 61.333 62.100 -0.294 0.000 0.986 159 T CB 2.111 70.745 68.868 -0.389 0.000 1.021 159 T HN -0.002 nan 8.240 nan 0.000 0.458 160 I N 2.849 123.132 120.570 -0.480 0.000 2.362 160 I HA 0.512 4.688 4.170 0.010 0.000 0.289 160 I C -1.004 174.867 176.117 -0.410 0.000 0.994 160 I CA -0.673 60.428 61.300 -0.331 0.000 1.158 160 I CB 0.839 38.693 38.000 -0.243 0.000 1.315 160 I HN 0.461 nan 8.210 nan 0.000 0.451 161 F N 2.770 122.727 119.950 0.013 0.000 2.538 161 F HA 0.450 4.973 4.527 -0.006 0.000 0.325 161 F C 0.642 176.456 175.800 0.024 0.000 1.066 161 F CA -0.789 57.226 58.000 0.025 0.000 0.946 161 F CB 1.942 40.947 39.000 0.009 0.000 1.199 161 F HN 0.394 nan 8.300 nan 0.000 0.473 162 S N 0.243 116.085 115.700 0.237 0.000 2.565 162 S HA 0.278 4.754 4.470 0.010 0.000 0.274 162 S C 0.676 175.342 174.600 0.110 0.000 1.309 162 S CA -0.814 57.462 58.200 0.127 0.000 1.043 162 S CB 1.493 64.752 63.200 0.099 0.000 0.939 162 S HN 0.479 nan 8.310 nan 0.000 0.504 163 V N 2.625 122.580 119.914 0.068 0.000 2.490 163 V HA -0.164 3.962 4.120 0.010 0.000 0.250 163 V C 2.851 178.978 176.094 0.054 0.000 1.061 163 V CA 2.185 64.522 62.300 0.063 0.000 1.064 163 V CB -0.880 30.985 31.823 0.070 0.000 0.670 163 V HN 0.987 nan 8.190 nan 0.000 0.461 164 R N -0.238 120.302 120.500 0.065 0.000 2.115 164 R HA -0.141 4.205 4.340 0.010 0.000 0.230 164 R C 2.007 178.207 176.300 -0.168 0.000 1.111 164 R CA 1.351 57.365 56.100 -0.144 0.000 0.976 164 R CB 0.054 30.352 30.300 -0.004 0.000 0.870 164 R HN 0.461 nan 8.270 nan 0.000 0.445 165 E N 0.002 120.183 120.200 -0.031 0.000 2.340 165 E HA 0.013 4.369 4.350 0.010 0.000 0.194 165 E C 0.220 176.806 176.600 -0.023 0.000 0.996 165 E CA 0.134 56.532 56.400 -0.004 0.000 0.869 165 E CB 0.172 29.920 29.700 0.079 0.000 0.835 165 E HN 0.071 nan 8.360 nan 0.000 0.493 166 V N 1.848 121.731 119.914 -0.051 0.000 2.546 166 V HA 0.311 4.437 4.120 0.010 0.000 0.284 166 V C -0.224 175.834 176.094 -0.060 0.000 1.050 166 V CA -0.499 61.701 62.300 -0.167 0.000 0.981 166 V CB 1.303 32.932 31.823 -0.323 0.000 0.990 166 V HN -0.003 nan 8.190 nan 0.000 0.474 167 V N 3.396 123.283 119.914 -0.044 0.000 3.049 167 V HA 0.600 4.726 4.120 0.010 0.000 0.309 167 V C -0.561 175.476 176.094 -0.095 0.000 1.148 167 V CA -1.341 60.965 62.300 0.011 0.000 0.990 167 V CB 1.781 33.589 31.823 -0.024 0.000 1.039 167 V HN 0.898 nan 8.190 nan 0.000 0.430 168 K N 1.752 122.015 120.400 -0.228 0.000 2.349 168 K HA 0.364 4.690 4.320 0.010 0.000 0.289 168 K C 0.948 177.386 176.600 -0.270 0.000 1.064 168 K CA 0.544 56.475 56.287 -0.593 0.000 0.947 168 K CB 1.035 33.178 32.500 -0.594 0.000 1.007 168 K HN 1.104 nan 8.250 nan 0.000 0.478 169 T N 0.535 114.960 114.554 -0.214 0.000 3.022 169 T HA 0.055 4.411 4.350 0.010 0.000 0.250 169 T C 0.375 175.084 174.700 0.016 0.000 1.060 169 T CA 0.007 62.069 62.100 -0.064 0.000 1.013 169 T CB -0.045 68.811 68.868 -0.020 0.000 0.982 169 T HN 0.572 nan 8.240 nan 0.000 0.508 170 H N 0.797 119.801 119.070 -0.109 0.000 2.851 170 H HA 0.325 4.885 4.556 0.006 0.000 0.372 170 H C 0.984 176.264 175.328 -0.080 0.000 1.158 170 H CA 0.290 56.307 56.048 -0.051 0.000 1.159 170 H CB 2.686 32.472 29.762 0.041 0.000 1.757 170 H HN 0.153 nan 8.280 nan 0.000 0.546 171 T N -0.045 114.280 114.554 -0.382 0.000 2.833 171 T HA -0.144 4.212 4.350 0.010 0.000 0.269 171 T C 1.318 176.011 174.700 -0.011 0.000 1.054 171 T CA 1.992 63.983 62.100 -0.181 0.000 1.135 171 T CB -0.198 68.524 68.868 -0.243 0.000 0.869 171 T HN 0.656 nan 8.240 nan 0.000 0.466 172 T N -3.363 111.294 114.554 0.172 0.000 3.028 172 T HA 0.212 4.568 4.350 0.010 0.000 0.262 172 T C 0.374 175.167 174.700 0.155 0.000 0.916 172 T CA -0.561 61.621 62.100 0.137 0.000 0.873 172 T CB -0.192 68.704 68.868 0.047 0.000 1.232 172 T HN 0.347 nan 8.240 nan 0.000 0.529 173 H N 2.349 121.546 119.070 0.212 0.000 2.790 173 H HA 0.248 4.813 4.556 0.016 0.000 0.358 173 H C 2.050 177.372 175.328 -0.010 0.000 1.103 173 H CA 0.446 56.442 56.048 -0.086 0.000 1.426 173 H CB 1.937 31.452 29.762 -0.411 0.000 1.424 173 H HN 0.166 nan 8.280 nan 0.000 0.599 174 V N 1.223 121.233 119.914 0.160 0.000 2.688 174 V HA -0.177 3.949 4.120 0.010 0.000 0.256 174 V C 1.479 177.647 176.094 0.124 0.000 1.084 174 V CA 1.865 64.237 62.300 0.121 0.000 1.103 174 V CB -0.701 31.176 31.823 0.090 0.000 0.688 174 V HN 0.642 nan 8.190 nan 0.000 0.480 175 S N -1.461 114.283 115.700 0.073 0.000 2.622 175 S HA 0.065 4.541 4.470 0.010 0.000 0.236 175 S C 1.509 176.148 174.600 0.064 0.000 0.956 175 S CA 0.520 58.762 58.200 0.069 0.000 0.971 175 S CB -0.108 63.078 63.200 -0.024 0.000 0.782 175 S HN 0.618 nan 8.310 nan 0.000 0.468 176 T N 1.145 115.727 114.554 0.047 0.000 2.759 176 T HA 0.026 4.382 4.350 0.010 0.000 0.269 176 T C 0.084 174.662 174.700 -0.203 0.000 1.042 176 T CA 0.950 63.010 62.100 -0.068 0.000 1.140 176 T CB -0.653 68.128 68.868 -0.145 0.000 0.864 176 T HN 0.481 nan 8.240 nan 0.000 0.455 177 F N 2.136 122.076 119.950 -0.017 0.000 2.456 177 F HA 0.449 4.981 4.527 0.009 0.000 0.358 177 F C 0.775 176.420 175.800 -0.259 0.000 1.095 177 F CA -0.075 57.801 58.000 -0.206 0.000 1.216 177 F CB 0.751 39.570 39.000 -0.303 0.000 1.125 177 F HN -0.070 nan 8.300 nan 0.000 0.549 178 K N 1.900 122.186 120.400 -0.191 0.000 2.512 178 K HA 0.784 5.110 4.320 0.010 0.000 0.263 178 K C -1.404 175.124 176.600 -0.120 0.000 0.966 178 K CA -1.290 54.963 56.287 -0.056 0.000 0.851 178 K CB 2.315 34.833 32.500 0.031 0.000 1.395 178 K HN 0.484 nan 8.250 nan 0.000 0.440 179 A N 2.596 125.489 122.820 0.122 0.000 2.399 179 A HA 0.340 4.666 4.320 0.010 0.000 0.327 179 A C 0.497 178.139 177.584 0.096 0.000 1.367 179 A CA -0.539 51.568 52.037 0.117 0.000 0.842 179 A CB -0.256 18.907 19.000 0.271 0.000 1.142 179 A HN 0.725 nan 8.150 nan 0.000 0.495 180 L N 1.039 122.292 121.223 0.050 0.000 2.418 180 L HA -0.042 4.304 4.340 0.010 0.000 0.218 180 L C 1.662 178.557 176.870 0.041 0.000 1.125 180 L CA 0.508 55.374 54.840 0.043 0.000 0.835 180 L CB -0.164 41.910 42.059 0.026 0.000 0.953 180 L HN 0.672 nan 8.230 nan 0.000 0.454 181 N N -0.979 117.747 118.700 0.042 0.000 2.428 181 N HA 0.002 4.748 4.740 0.010 0.000 0.181 181 N C 1.510 177.048 175.510 0.047 0.000 1.028 181 N CA 0.954 54.028 53.050 0.039 0.000 0.877 181 N CB 0.370 38.877 38.487 0.034 0.000 1.064 181 N HN 0.062 nan 8.380 nan 0.000 0.434 182 S N -0.582 115.154 115.700 0.060 0.000 2.578 182 S HA 0.403 4.879 4.470 0.010 0.000 0.228 182 S C 0.638 175.287 174.600 0.082 0.000 1.022 182 S CA 0.104 58.344 58.200 0.066 0.000 0.967 182 S CB 1.450 64.691 63.200 0.069 0.000 0.914 182 S HN 0.626 nan 8.310 nan 0.000 0.515 183 G N 1.722 110.586 108.800 0.107 0.000 2.758 183 G HA2 0.169 4.135 3.960 0.010 0.000 0.686 183 G HA3 0.169 4.135 3.960 0.010 0.000 0.686 183 G C -0.187 174.811 174.900 0.164 0.000 1.389 183 G CA -0.782 44.392 45.100 0.122 0.000 0.845 183 G HN 0.785 nan 8.290 nan 0.000 0.572 184 A N -0.166 122.722 122.820 0.114 0.000 2.498 184 A HA 0.549 4.875 4.320 0.010 0.000 0.239 184 A C 1.834 179.407 177.584 -0.018 0.000 1.068 184 A CA 0.612 52.604 52.037 -0.074 0.000 0.766 184 A CB -0.032 18.726 19.000 -0.404 0.000 1.003 184 A HN 2.047 nan 8.150 nan 0.000 0.497 185 I N -0.389 120.186 120.570 0.009 0.000 3.603 185 I HA 0.475 4.651 4.170 0.010 0.000 0.297 185 I C 0.738 176.946 176.117 0.152 0.000 1.269 185 I CA 0.507 61.884 61.300 0.127 0.000 1.361 185 I CB -0.113 38.002 38.000 0.192 0.000 1.063 185 I HN 0.603 nan 8.210 nan 0.000 0.448 186 G N 0.650 109.428 108.800 -0.036 0.000 2.548 186 G HA2 0.544 4.510 3.960 0.010 0.000 0.301 186 G HA3 0.544 4.510 3.960 0.010 0.000 0.301 186 G C -1.516 173.276 174.900 -0.180 0.000 1.349 186 G CA -0.036 44.992 45.100 -0.121 0.000 0.792 186 G HN 0.285 nan 8.290 nan 0.000 0.481 187 S N -1.955 113.659 115.700 -0.143 0.000 2.568 187 S HA 0.805 5.281 4.470 0.010 0.000 0.293 187 S C -1.216 173.311 174.600 -0.122 0.000 1.089 187 S CA -0.886 57.248 58.200 -0.109 0.000 0.945 187 S CB 1.963 65.161 63.200 -0.004 0.000 1.077 187 S HN 1.815 nan 8.310 nan 0.000 0.485 188 V N 2.885 122.760 119.914 -0.065 0.000 2.569 188 V HA 0.640 4.766 4.120 0.010 0.000 0.301 188 V C -2.363 173.786 176.094 0.090 0.000 1.044 188 V CA -0.538 61.751 62.300 -0.018 0.000 0.874 188 V CB 1.565 33.346 31.823 -0.070 0.000 1.002 188 V HN 0.988 nan 8.190 nan 0.000 0.424 189 Y N 6.768 127.059 120.300 -0.015 0.000 2.363 189 Y HA 0.537 5.094 4.550 0.011 0.000 0.325 189 Y C -0.195 175.792 175.900 0.145 0.000 0.984 189 Y CA -1.313 56.800 58.100 0.021 0.000 1.248 189 Y CB 0.872 39.377 38.460 0.076 0.000 1.116 189 Y HN 0.816 nan 8.280 nan 0.000 0.470 190 Y N 4.005 124.147 120.300 -0.264 0.000 3.108 190 Y HA -0.265 4.291 4.550 0.011 0.000 0.208 190 Y C 1.545 177.516 175.900 0.119 0.000 1.245 190 Y CA 1.499 59.507 58.100 -0.153 0.000 1.171 190 Y CB -1.171 37.083 38.460 -0.344 0.000 1.331 190 Y HN 0.995 nan 8.280 nan 0.000 0.534 191 G N -1.083 107.856 108.800 0.232 0.000 2.225 191 G HA2 -0.390 3.576 3.960 0.010 0.000 0.254 191 G HA3 -0.390 3.576 3.960 0.010 0.000 0.254 191 G C 0.281 175.231 174.900 0.084 0.000 0.988 191 G CA 0.224 45.422 45.100 0.163 0.000 0.625 191 G HN 0.487 nan 8.290 nan 0.000 0.527 192 K N 2.196 122.663 120.400 0.113 0.000 2.349 192 K HA 0.568 4.894 4.320 0.010 0.000 0.289 192 K C -0.063 176.557 176.600 0.033 0.000 1.064 192 K CA 0.269 56.605 56.287 0.081 0.000 0.947 192 K CB 0.325 32.898 32.500 0.123 0.000 1.007 192 K HN 0.075 nan 8.250 nan 0.000 0.478 193 T N 6.070 120.611 114.554 -0.021 0.000 2.771 193 T HA 0.478 4.834 4.350 0.010 0.000 0.281 193 T C -0.547 174.063 174.700 -0.150 0.000 0.982 193 T CA -0.668 61.365 62.100 -0.113 0.000 0.978 193 T CB 0.605 69.412 68.868 -0.102 0.000 0.930 193 T HN 0.493 nan 8.240 nan 0.000 0.447 194 R N 2.048 122.395 120.500 -0.256 0.000 2.621 194 R HA 0.455 4.801 4.340 0.010 0.000 0.284 194 R C -1.492 174.514 176.300 -0.491 0.000 0.998 194 R CA -0.776 55.147 56.100 -0.297 0.000 0.895 194 R CB 2.026 32.196 30.300 -0.217 0.000 1.195 194 R HN 0.576 nan 8.270 nan 0.000 0.450 195 Y N 1.029 121.150 120.300 -0.299 0.000 2.409 195 Y HA 0.260 4.816 4.550 0.010 0.000 0.339 195 Y C 0.280 175.918 175.900 -0.436 0.000 1.033 195 Y CA -0.262 57.702 58.100 -0.226 0.000 1.094 195 Y CB 1.408 39.791 38.460 -0.129 0.000 1.210 195 Y HN 0.598 nan 8.280 nan 0.000 0.456 196 Y N -0.060 120.311 120.300 0.118 0.000 2.430 196 Y HA 0.335 4.896 4.550 0.018 0.000 0.254 196 Y C -0.102 175.837 175.900 0.065 0.000 1.088 196 Y CA -0.141 57.997 58.100 0.063 0.000 1.267 196 Y CB 0.808 39.277 38.460 0.015 0.000 1.204 196 Y HN 0.339 nan 8.280 nan 0.000 0.515 197 M N 0.322 120.051 119.600 0.216 0.000 2.501 197 M HA 0.356 4.842 4.480 0.010 0.000 0.293 197 M C -1.397 174.961 176.300 0.097 0.000 1.192 197 M CA -0.754 54.629 55.300 0.138 0.000 0.886 197 M CB 2.178 34.856 32.600 0.131 0.000 1.710 197 M HN -0.104 nan 8.290 nan 0.000 0.457 198 Q N 3.019 122.852 119.800 0.054 0.000 2.325 198 Q HA 0.554 4.900 4.340 0.010 0.000 0.262 198 Q C -2.389 173.641 176.000 0.050 0.000 0.968 198 Q CA -1.269 54.548 55.803 0.025 0.000 0.877 198 Q CB 1.282 30.023 28.738 0.006 0.000 1.253 198 Q HN 0.252 nan 8.270 nan 0.000 0.448 199 P HA 0.040 nan 4.420 nan 0.000 0.268 199 P C -0.375 176.985 177.300 0.101 0.000 1.204 199 P CA 0.186 63.342 63.100 0.092 0.000 0.768 199 P CB 0.723 32.488 31.700 0.109 0.000 0.842 200 L N 0.512 121.776 121.223 0.067 0.000 2.515 200 L HA 0.137 4.482 4.340 0.010 0.000 0.223 200 L C 1.313 178.178 176.870 -0.008 0.000 1.079 200 L CA -0.012 54.842 54.840 0.024 0.000 0.857 200 L CB -0.139 41.927 42.059 0.011 0.000 1.050 200 L HN 0.281 nan 8.230 nan 0.000 0.476 201 R N 1.758 122.275 120.500 0.028 0.000 2.679 201 R HA 0.153 4.499 4.340 0.010 0.000 0.269 201 R C 0.007 176.261 176.300 -0.076 0.000 1.076 201 R CA -0.083 56.008 56.100 -0.015 0.000 1.160 201 R CB 0.333 30.669 30.300 0.060 0.000 1.054 201 R HN 0.056 nan 8.270 nan 0.000 0.507 202 K N 2.338 122.591 120.400 -0.244 0.000 2.401 202 K HA 0.010 4.336 4.320 0.010 0.000 0.278 202 K C -0.119 176.415 176.600 -0.109 0.000 1.018 202 K CA 0.382 56.446 56.287 -0.371 0.000 0.981 202 K CB 0.258 32.313 32.500 -0.741 0.000 0.933 202 K HN 0.655 nan 8.250 nan 0.000 0.477 203 H N -0.710 118.331 119.070 -0.048 0.000 2.980 203 H HA 0.281 4.843 4.556 0.010 0.000 0.367 203 H C 0.538 175.797 175.328 -0.116 0.000 1.206 203 H CA -0.293 55.739 56.048 -0.027 0.000 1.126 203 H CB 0.768 30.516 29.762 -0.023 0.000 1.838 203 H HN 0.686 nan 8.280 nan 0.000 0.552 204 T N -1.328 113.242 114.554 0.026 0.000 12.930 204 T HA -0.419 3.937 4.350 0.010 0.000 0.400 204 T C 1.809 176.225 174.700 -0.473 0.000 1.463 204 T CA 3.708 65.686 62.100 -0.203 0.000 2.252 204 T CB -2.481 66.363 68.868 -0.041 0.000 2.673 204 T HN 1.403 nan 8.240 nan 0.000 0.523 205 T N -0.140 114.269 114.554 -0.241 0.000 2.929 205 T HA 0.019 4.375 4.350 0.010 0.000 0.271 205 T C 1.516 176.154 174.700 -0.103 0.000 1.085 205 T CA 1.896 63.902 62.100 -0.157 0.000 1.125 205 T CB -0.466 68.388 68.868 -0.023 0.000 0.874 205 T HN 0.760 nan 8.240 nan 0.000 0.494 206 E N 1.114 121.213 120.200 -0.167 0.000 2.479 206 E HA 0.300 4.656 4.350 0.010 0.000 0.193 206 E C 0.651 177.207 176.600 -0.073 0.000 1.049 206 E CA -0.128 56.186 56.400 -0.143 0.000 0.870 206 E CB 0.362 29.904 29.700 -0.264 0.000 0.944 206 E HN 0.448 nan 8.360 nan 0.000 0.492 207 S N 0.781 116.459 115.700 -0.038 0.000 2.565 207 S HA 0.030 4.506 4.470 0.010 0.000 0.274 207 S C 1.052 175.713 174.600 0.102 0.000 1.309 207 S CA -0.494 57.788 58.200 0.137 0.000 1.043 207 S CB 0.682 63.949 63.200 0.112 0.000 0.939 207 S HN 0.293 nan 8.310 nan 0.000 0.504 208 E N 2.906 123.037 120.200 -0.114 0.000 2.481 208 E HA 0.020 4.376 4.350 0.010 0.000 0.195 208 E C -0.664 175.694 176.600 -0.404 0.000 1.047 208 E CA 0.252 56.472 56.400 -0.299 0.000 0.867 208 E CB -0.112 29.331 29.700 -0.428 0.000 0.858 208 E HN 0.530 nan 8.360 nan 0.000 0.513 209 F N 2.306 122.261 119.950 0.009 0.000 2.385 209 F HA 0.359 4.892 4.527 0.010 0.000 0.336 209 F C 0.590 176.407 175.800 0.030 0.000 1.100 209 F CA -0.662 57.304 58.000 -0.056 0.000 1.116 209 F CB 1.655 40.537 39.000 -0.197 0.000 1.166 209 F HN -0.059 nan 8.300 nan 0.000 0.511 210 S N 1.881 117.653 115.700 0.121 0.000 2.550 210 S HA 0.470 4.946 4.470 0.010 0.000 0.270 210 S C 0.129 174.719 174.600 -0.017 0.000 1.145 210 S CA -0.936 57.278 58.200 0.023 0.000 0.852 210 S CB 1.134 64.206 63.200 -0.214 0.000 1.119 210 S HN 0.609 nan 8.310 nan 0.000 0.465 211 L N 1.725 122.918 121.223 -0.050 0.000 2.079 211 L HA -0.122 4.224 4.340 0.010 0.000 0.210 211 L C 2.760 179.649 176.870 0.032 0.000 1.081 211 L CA 1.799 56.611 54.840 -0.047 0.000 0.752 211 L CB -0.641 41.388 42.059 -0.050 0.000 0.896 211 L HN 0.973 nan 8.230 nan 0.000 0.433 212 S N -1.330 114.374 115.700 0.007 0.000 2.507 212 S HA -0.167 4.309 4.470 0.010 0.000 0.235 212 S C 1.555 176.182 174.600 0.046 0.000 0.988 212 S CA 0.685 58.901 58.200 0.026 0.000 0.944 212 S CB -0.163 63.031 63.200 -0.010 0.000 0.762 212 S HN 0.556 nan 8.310 nan 0.000 0.526 213 Q N -0.040 119.793 119.800 0.055 0.000 2.247 213 Q HA 0.410 4.756 4.340 0.010 0.000 0.211 213 Q C -0.282 175.793 176.000 0.125 0.000 0.861 213 Q CA 0.030 55.876 55.803 0.072 0.000 0.949 213 Q CB 0.497 29.268 28.738 0.055 0.000 1.115 213 Q HN 0.510 nan 8.270 nan 0.000 0.507 214 L N 1.161 122.489 121.223 0.175 0.000 2.334 214 L HA 0.510 4.856 4.340 0.010 0.000 0.273 214 L C -0.300 176.811 176.870 0.402 0.000 1.013 214 L CA -0.751 54.264 54.840 0.292 0.000 0.816 214 L CB 1.334 43.581 42.059 0.314 0.000 1.278 214 L HN -0.217 nan 8.230 nan 0.000 0.431 215 K N 0.872 121.458 120.400 0.310 0.000 2.464 215 K HA 0.420 4.746 4.320 0.010 0.000 0.253 215 K C -0.900 175.597 176.600 -0.171 0.000 0.933 215 K CA -0.658 55.679 56.287 0.083 0.000 0.801 215 K CB 2.404 34.923 32.500 0.032 0.000 1.271 215 K HN 0.481 nan 8.250 nan 0.000 0.430 216 T N 2.694 116.898 114.554 -0.583 0.000 2.875 216 T HA 0.464 4.820 4.350 0.010 0.000 0.284 216 T C -2.210 172.333 174.700 -0.261 0.000 0.995 216 T CA -1.418 60.350 62.100 -0.553 0.000 1.060 216 T CB 0.494 68.813 68.868 -0.914 0.000 0.967 216 T HN 0.303 nan 8.240 nan 0.000 0.476 217 P HA 0.355 nan 4.420 nan 0.000 0.280 217 P C -0.379 176.894 177.300 -0.045 0.000 1.244 217 P CA -0.543 62.487 63.100 -0.117 0.000 0.784 217 P CB 0.628 32.281 31.700 -0.077 0.000 0.913 218 L N 4.212 125.439 121.223 0.007 0.000 2.476 218 L HA 0.221 4.567 4.340 0.010 0.000 0.264 218 L C -1.758 175.148 176.870 0.060 0.000 1.224 218 L CA -1.844 53.052 54.840 0.094 0.000 0.821 218 L CB -0.606 41.563 42.059 0.183 0.000 1.101 218 L HN 0.273 nan 8.230 nan 0.000 0.488 219 P HA -0.041 nan 4.420 nan 0.000 0.264 219 P C -0.918 176.415 177.300 0.054 0.000 1.183 219 P CA 0.049 63.185 63.100 0.060 0.000 0.763 219 P CB 0.325 32.069 31.700 0.072 0.000 0.807 220 K N 2.809 123.233 120.400 0.041 0.000 2.416 220 K HA 0.262 4.588 4.320 0.010 0.000 0.283 220 K C -1.077 175.547 176.600 0.038 0.000 1.037 220 K CA -0.110 56.195 56.287 0.031 0.000 0.995 220 K CB 0.130 32.645 32.500 0.025 0.000 0.938 220 K HN 0.172 nan 8.250 nan 0.000 0.475 221 V N 4.852 124.791 119.914 0.042 0.000 2.525 221 V HA 0.208 4.334 4.120 0.010 0.000 0.299 221 V C -0.807 175.315 176.094 0.047 0.000 1.034 221 V CA -1.016 61.318 62.300 0.056 0.000 0.863 221 V CB 1.844 33.721 31.823 0.091 0.000 0.999 221 V HN 0.851 nan 8.190 nan 0.000 0.423 222 D N 3.573 123.994 120.400 0.036 0.000 2.326 222 D HA 0.655 5.301 4.640 0.010 0.000 0.251 222 D C -0.465 175.882 176.300 0.078 0.000 1.023 222 D CA -0.238 53.786 54.000 0.039 0.000 0.966 222 D CB 2.561 43.365 40.800 0.007 0.000 1.156 222 D HN 0.327 nan 8.370 nan 0.000 0.494 223 I N 1.391 122.017 120.570 0.093 0.000 2.436 223 I HA 0.283 4.459 4.170 0.010 0.000 0.289 223 I C -0.545 175.666 176.117 0.158 0.000 1.010 223 I CA -0.766 60.610 61.300 0.126 0.000 1.098 223 I CB 1.738 39.815 38.000 0.128 0.000 1.266 223 I HN 0.011 nan 8.210 nan 0.000 0.434 224 I N 6.167 126.855 120.570 0.196 0.000 2.378 224 I HA 0.289 4.465 4.170 0.010 0.000 0.291 224 I C -0.438 175.818 176.117 0.233 0.000 0.992 224 I CA -0.687 60.768 61.300 0.259 0.000 1.154 224 I CB 1.311 39.544 38.000 0.388 0.000 1.315 224 I HN 0.458 nan 8.210 nan 0.000 0.448 225 Y N 5.296 125.666 120.300 0.116 0.000 2.316 225 Y HA 0.477 5.031 4.550 0.007 0.000 0.324 225 Y C 0.832 176.741 175.900 0.015 0.000 1.267 225 Y CA 0.037 58.178 58.100 0.068 0.000 1.311 225 Y CB 1.366 39.886 38.460 0.100 0.000 1.267 225 Y HN 0.706 nan 8.280 nan 0.000 0.516 226 T N 0.872 115.187 114.554 -0.399 0.000 2.901 226 T HA 0.801 5.157 4.350 0.010 0.000 0.293 226 T C -1.488 173.051 174.700 -0.269 0.000 1.084 226 T CA -0.623 61.201 62.100 -0.460 0.000 1.008 226 T CB 2.377 70.846 68.868 -0.666 0.000 1.170 226 T HN 0.917 nan 8.240 nan 0.000 0.509 227 H N -1.212 117.762 119.070 -0.162 0.000 2.921 227 H HA 0.664 5.225 4.556 0.009 0.000 0.287 227 H C -0.702 174.594 175.328 -0.055 0.000 1.434 227 H CA -0.941 55.071 56.048 -0.061 0.000 1.178 227 H CB 0.354 30.150 29.762 0.056 0.000 1.836 227 H HN 0.973 nan 8.280 nan 0.000 0.495 228 A N 0.228 123.132 122.820 0.140 0.000 2.498 228 A HA 0.459 4.785 4.320 0.010 0.000 0.239 228 A C 1.703 179.391 177.584 0.173 0.000 1.068 228 A CA 0.842 52.929 52.037 0.083 0.000 0.766 228 A CB -1.255 17.785 19.000 0.067 0.000 1.003 228 A HN 2.159 nan 8.150 nan 0.000 0.497 229 G N 0.855 109.700 108.800 0.076 0.000 2.148 229 G HA2 -0.251 3.715 3.960 0.010 0.000 0.254 229 G HA3 -0.251 3.715 3.960 0.010 0.000 0.254 229 G C 0.347 175.297 174.900 0.083 0.000 0.981 229 G CA 0.610 45.770 45.100 0.099 0.000 0.670 229 G HN 1.738 nan 8.290 nan 0.000 0.528 230 M N 0.507 120.045 119.600 -0.104 0.000 2.252 230 M HA 0.573 5.059 4.480 0.010 0.000 0.333 230 M C 0.437 176.771 176.300 0.057 0.000 1.111 230 M CA 0.784 55.947 55.300 -0.227 0.000 1.140 230 M CB 0.573 32.911 32.600 -0.437 0.000 1.538 230 M HN 0.685 nan 8.290 nan 0.000 0.448 231 T N -1.053 113.589 114.554 0.147 0.000 2.909 231 T HA 0.593 4.949 4.350 0.010 0.000 0.299 231 T C -2.578 172.144 174.700 0.037 0.000 1.073 231 T CA -1.438 60.726 62.100 0.107 0.000 0.999 231 T CB 1.877 70.779 68.868 0.057 0.000 1.098 231 T HN 0.631 nan 8.240 nan 0.000 0.477 232 P HA 0.167 nan 4.420 nan 0.000 0.253 232 P C 0.322 177.512 177.300 -0.183 0.000 1.508 232 P CA -0.032 62.728 63.100 -0.567 0.000 0.883 232 P CB -0.186 31.116 31.700 -0.663 0.000 1.519 233 D N 0.131 120.495 120.400 -0.059 0.000 2.144 233 D HA -0.161 4.485 4.640 0.010 0.000 0.200 233 D C 1.834 178.133 176.300 -0.001 0.000 0.978 233 D CA 0.965 54.955 54.000 -0.017 0.000 0.833 233 D CB -1.069 39.735 40.800 0.007 0.000 0.961 233 D HN 0.222 nan 8.370 nan 0.000 0.470 234 L N -1.018 120.228 121.223 0.039 0.000 2.109 234 L HA 0.001 4.347 4.340 0.010 0.000 0.207 234 L C 2.449 179.339 176.870 0.035 0.000 1.086 234 L CA 0.567 55.437 54.840 0.050 0.000 0.760 234 L CB -0.475 41.648 42.059 0.107 0.000 0.910 234 L HN -0.078 nan 8.230 nan 0.000 0.437 235 F N 1.512 121.383 119.950 -0.131 0.000 2.095 235 F HA -0.329 4.204 4.527 0.009 0.000 0.298 235 F C 2.734 178.444 175.800 -0.151 0.000 1.104 235 F CA 2.125 60.020 58.000 -0.175 0.000 1.232 235 F CB -0.167 38.574 39.000 -0.432 0.000 0.987 235 F HN 0.045 nan 8.300 nan 0.000 0.475 236 Q N 0.861 120.616 119.800 -0.075 0.000 2.124 236 Q HA -0.111 4.235 4.340 0.010 0.000 0.202 236 Q C 2.113 178.003 176.000 -0.183 0.000 0.977 236 Q CA 1.938 57.655 55.803 -0.143 0.000 0.850 236 Q CB -0.730 27.980 28.738 -0.047 0.000 0.901 236 Q HN 0.458 nan 8.270 nan 0.000 0.429 237 A N -0.465 122.276 122.820 -0.133 0.000 1.933 237 A HA -0.171 4.155 4.320 0.010 0.000 0.218 237 A C 2.290 179.770 177.584 -0.173 0.000 1.175 237 A CA 1.785 53.745 52.037 -0.128 0.000 0.628 237 A CB -1.097 17.858 19.000 -0.075 0.000 0.814 237 A HN 0.473 nan 8.150 nan 0.000 0.444 238 S N -0.307 115.270 115.700 -0.205 0.000 2.356 238 S HA -0.130 4.346 4.470 0.010 0.000 0.223 238 S C 1.953 176.387 174.600 -0.276 0.000 1.032 238 S CA 1.530 59.596 58.200 -0.224 0.000 1.005 238 S CB -0.519 62.533 63.200 -0.246 0.000 0.867 238 S HN 0.506 nan 8.310 nan 0.000 0.449 239 L N 1.424 122.427 121.223 -0.368 0.000 2.046 239 L HA -0.115 4.231 4.340 0.010 0.000 0.208 239 L C 2.351 179.068 176.870 -0.255 0.000 1.077 239 L CA 1.313 55.970 54.840 -0.305 0.000 0.747 239 L CB -0.847 41.024 42.059 -0.313 0.000 0.896 239 L HN 0.310 nan 8.230 nan 0.000 0.432 240 N N -0.113 118.434 118.700 -0.256 0.000 2.289 240 N HA -0.134 4.612 4.740 0.010 0.000 0.184 240 N C 1.851 177.048 175.510 -0.522 0.000 1.016 240 N CA 1.489 54.363 53.050 -0.293 0.000 0.872 240 N CB -0.228 38.142 38.487 -0.195 0.000 0.973 240 N HN 0.343 nan 8.380 nan 0.000 0.433 241 S N 0.003 115.451 115.700 -0.421 0.000 2.671 241 S HA 0.005 4.481 4.470 0.010 0.000 0.220 241 S C -0.216 174.171 174.600 -0.354 0.000 0.951 241 S CA -0.294 57.663 58.200 -0.406 0.000 0.932 241 S CB -0.458 62.633 63.200 -0.182 0.000 0.777 241 S HN 0.315 nan 8.310 nan 0.000 0.508 242 H N -0.604 118.430 119.070 -0.060 0.000 2.941 242 H HA -0.124 4.438 4.556 0.010 0.000 0.279 242 H C 0.465 175.765 175.328 -0.045 0.000 1.247 242 H CA 0.494 56.514 56.048 -0.047 0.000 1.129 242 H CB -2.377 27.366 29.762 -0.032 0.000 1.313 242 H HN 0.759 nan 8.280 nan 0.000 0.384 243 A N 1.166 123.973 122.820 -0.022 0.000 2.511 243 A HA 0.198 4.524 4.320 0.010 0.000 0.242 243 A C 1.470 179.058 177.584 0.008 0.000 1.069 243 A CA 0.125 52.150 52.037 -0.019 0.000 0.763 243 A CB 0.612 19.565 19.000 -0.077 0.000 1.001 243 A HN 0.240 nan 8.150 nan 0.000 0.498 244 K N 1.577 121.996 120.400 0.032 0.000 2.323 244 K HA 0.126 4.452 4.320 0.010 0.000 0.197 244 K C 0.867 177.501 176.600 0.056 0.000 1.043 244 K CA 1.141 57.456 56.287 0.047 0.000 0.997 244 K CB 0.224 32.758 32.500 0.057 0.000 0.807 244 K HN 0.808 nan 8.250 nan 0.000 0.497 245 G N 0.142 108.974 108.800 0.054 0.000 2.659 245 G HA2 0.522 4.488 3.960 0.010 0.000 0.296 245 G HA3 0.522 4.488 3.960 0.010 0.000 0.296 245 G C -1.516 173.418 174.900 0.057 0.000 1.369 245 G CA -0.446 44.698 45.100 0.073 0.000 0.937 245 G HN -0.136 nan 8.290 nan 0.000 0.485 246 V N 0.666 120.628 119.914 0.080 0.000 2.623 246 V HA 0.482 4.608 4.120 0.010 0.000 0.304 246 V C -0.317 175.848 176.094 0.118 0.000 1.054 246 V CA -0.787 61.571 62.300 0.097 0.000 0.882 246 V CB 1.682 33.574 31.823 0.115 0.000 1.002 246 V HN 0.632 nan 8.190 nan 0.000 0.424 247 V N 5.655 125.637 119.914 0.114 0.000 2.407 247 V HA 0.448 4.574 4.120 0.010 0.000 0.278 247 V C -0.082 176.068 176.094 0.093 0.000 1.037 247 V CA -0.476 61.879 62.300 0.091 0.000 0.900 247 V CB 1.545 33.435 31.823 0.111 0.000 0.983 247 V HN 0.585 nan 8.190 nan 0.000 0.459 248 I N 4.045 124.636 120.570 0.034 0.000 2.331 248 I HA 0.396 4.572 4.170 0.010 0.000 0.292 248 I C 0.784 176.865 176.117 -0.060 0.000 0.998 248 I CA -0.432 60.867 61.300 -0.000 0.000 1.267 248 I CB 1.282 39.231 38.000 -0.085 0.000 1.386 248 I HN 0.684 nan 8.210 nan 0.000 0.476 249 A N 6.312 129.087 122.820 -0.075 0.000 3.004 249 A HA 0.565 4.891 4.320 0.010 0.000 0.286 249 A C 0.885 178.281 177.584 -0.314 0.000 1.632 249 A CA -0.316 51.632 52.037 -0.148 0.000 1.339 249 A CB -0.873 18.078 19.000 -0.081 0.000 1.136 249 A HN 0.865 nan 8.150 nan 0.000 0.577 250 G N 0.271 108.914 108.800 -0.261 0.000 2.634 250 G HA2 0.459 4.425 3.960 0.010 0.000 0.255 250 G HA3 0.459 4.425 3.960 0.010 0.000 0.255 250 G C 0.318 175.049 174.900 -0.283 0.000 1.205 250 G CA 0.163 45.077 45.100 -0.309 0.000 0.884 250 G HN 1.402 nan 8.290 nan 0.000 0.549 251 V N -0.077 119.674 119.914 -0.272 0.000 2.583 251 V HA 0.700 4.826 4.120 0.010 0.000 0.287 251 V C 1.304 177.316 176.094 -0.137 0.000 1.051 251 V CA 0.335 62.513 62.300 -0.203 0.000 1.010 251 V CB 0.186 31.897 31.823 -0.187 0.000 0.988 251 V HN 2.207 nan 8.190 nan 0.000 0.478 252 G N 4.202 112.943 108.800 -0.099 0.000 2.651 252 G HA2 -0.420 3.546 3.960 0.010 0.000 0.315 252 G HA3 -0.420 3.546 3.960 0.010 0.000 0.315 252 G C 0.535 175.398 174.900 -0.063 0.000 1.258 252 G CA 0.867 45.928 45.100 -0.067 0.000 1.002 252 G HN 1.489 nan 8.290 nan 0.000 0.551 253 N N 2.865 121.535 118.700 -0.050 0.000 3.243 253 N HA 0.424 5.170 4.740 0.010 0.000 0.310 253 N C 1.331 176.810 175.510 -0.051 0.000 1.313 253 N CA 1.537 54.565 53.050 -0.038 0.000 1.204 253 N CB -1.007 37.468 38.487 -0.020 0.000 1.483 253 N HN 1.985 nan 8.380 nan 0.000 0.553 254 G N 0.795 109.548 108.800 -0.079 0.000 2.198 254 G HA2 -0.298 3.668 3.960 0.010 0.000 0.260 254 G HA3 -0.298 3.668 3.960 0.010 0.000 0.260 254 G C -0.088 174.732 174.900 -0.134 0.000 1.025 254 G CA -0.152 44.884 45.100 -0.107 0.000 0.769 254 G HN 0.529 nan 8.290 nan 0.000 0.507 255 N N -0.629 117.987 118.700 -0.140 0.000 2.493 255 N HA 0.676 5.422 4.740 0.010 0.000 0.275 255 N C 0.438 175.804 175.510 -0.240 0.000 1.186 255 N CA 0.530 53.492 53.050 -0.148 0.000 0.978 255 N CB 2.148 40.570 38.487 -0.109 0.000 1.184 255 N HN 0.928 nan 8.380 nan 0.000 0.487 256 V N -2.559 117.214 119.914 -0.234 0.000 3.188 256 V HA 0.626 4.752 4.120 0.010 0.000 0.305 256 V C 0.248 176.221 176.094 -0.202 0.000 1.232 256 V CA -1.108 60.983 62.300 -0.349 0.000 1.043 256 V CB 1.198 32.773 31.823 -0.412 0.000 1.068 256 V HN 0.740 nan 8.190 nan 0.000 0.439 257 S N 1.471 117.057 115.700 -0.188 0.000 2.600 257 S HA 0.597 5.073 4.470 0.010 0.000 0.265 257 S C 1.456 176.050 174.600 -0.010 0.000 1.325 257 S CA 0.162 58.325 58.200 -0.063 0.000 1.002 257 S CB 1.149 64.340 63.200 -0.015 0.000 0.921 257 S HN 2.146 nan 8.310 nan 0.000 0.554 258 A N 1.956 124.769 122.820 -0.012 0.000 1.908 258 A HA 0.079 4.405 4.320 0.010 0.000 0.218 258 A C 2.214 179.792 177.584 -0.011 0.000 1.181 258 A CA 1.847 53.876 52.037 -0.013 0.000 0.627 258 A CB -1.847 17.146 19.000 -0.011 0.000 0.818 258 A HN 1.173 nan 8.150 nan 0.000 0.445 259 G N -1.844 106.959 108.800 0.005 0.000 2.408 259 G HA2 -0.154 3.812 3.960 0.010 0.000 0.217 259 G HA3 -0.154 3.812 3.960 0.010 0.000 0.217 259 G C 1.409 176.278 174.900 -0.053 0.000 1.150 259 G CA 0.957 46.046 45.100 -0.018 0.000 0.776 259 G HN 0.408 nan 8.290 nan 0.000 0.542 260 F N 0.189 120.030 119.950 -0.182 0.000 2.102 260 F HA -0.011 4.523 4.527 0.012 0.000 0.298 260 F C 2.467 178.064 175.800 -0.338 0.000 1.105 260 F CA 1.178 59.000 58.000 -0.296 0.000 1.239 260 F CB -0.218 38.597 39.000 -0.308 0.000 0.991 260 F HN 0.127 nan 8.300 nan 0.000 0.474 261 L N 0.695 121.903 121.223 -0.024 0.000 2.042 261 L HA -0.236 4.110 4.340 0.010 0.000 0.210 261 L C 2.363 179.161 176.870 -0.119 0.000 1.076 261 L CA 1.924 56.709 54.840 -0.092 0.000 0.749 261 L CB -0.871 41.143 42.059 -0.076 0.000 0.893 261 L HN 0.090 nan 8.230 nan 0.000 0.432 262 K N -0.771 119.567 120.400 -0.104 0.000 2.032 262 K HA -0.220 4.106 4.320 0.010 0.000 0.209 262 K C 1.981 178.537 176.600 -0.074 0.000 1.048 262 K CA 1.596 57.833 56.287 -0.084 0.000 0.927 262 K CB -0.304 32.161 32.500 -0.058 0.000 0.712 262 K HN 0.450 nan 8.250 nan 0.000 0.441 263 A N 0.934 123.672 122.820 -0.136 0.000 1.902 263 A HA -0.164 4.162 4.320 0.010 0.000 0.217 263 A C 2.134 179.692 177.584 -0.044 0.000 1.181 263 A CA 1.791 53.767 52.037 -0.102 0.000 0.623 263 A CB -0.471 18.390 19.000 -0.231 0.000 0.818 263 A HN 0.376 nan 8.150 nan 0.000 0.443 264 M N -0.946 118.482 119.600 -0.287 0.000 2.117 264 M HA -0.232 4.254 4.480 0.010 0.000 0.262 264 M C 2.434 178.888 176.300 0.257 0.000 1.065 264 M CA 1.760 56.967 55.300 -0.154 0.000 1.114 264 M CB -0.408 31.911 32.600 -0.468 0.000 1.361 264 M HN 0.480 nan 8.290 nan 0.000 0.408 265 Q N -0.224 119.704 119.800 0.215 0.000 2.096 265 Q HA -0.251 4.095 4.340 0.010 0.000 0.204 265 Q C 2.008 178.105 176.000 0.162 0.000 0.982 265 Q CA 1.719 57.629 55.803 0.178 0.000 0.850 265 Q CB -0.179 28.522 28.738 -0.062 0.000 0.901 265 Q HN 0.392 nan 8.270 nan 0.000 0.422 266 E N 0.606 120.878 120.200 0.119 0.000 2.072 266 E HA -0.136 4.220 4.350 0.010 0.000 0.191 266 E C 1.744 178.428 176.600 0.140 0.000 0.985 266 E CA 1.311 57.776 56.400 0.108 0.000 0.801 266 E CB -0.211 29.536 29.700 0.079 0.000 0.750 266 E HN 0.327 nan 8.360 nan 0.000 0.452 267 A N -0.003 122.938 122.820 0.202 0.000 1.902 267 A HA -0.175 4.151 4.320 0.010 0.000 0.217 267 A C 2.454 180.149 177.584 0.186 0.000 1.181 267 A CA 1.941 54.095 52.037 0.195 0.000 0.623 267 A CB -1.086 18.091 19.000 0.295 0.000 0.818 267 A HN 0.336 nan 8.150 nan 0.000 0.443 268 S N -0.911 114.939 115.700 0.250 0.000 2.368 268 S HA -0.247 4.229 4.470 0.010 0.000 0.225 268 S C 2.208 176.901 174.600 0.156 0.000 1.030 268 S CA 1.712 60.055 58.200 0.238 0.000 0.999 268 S CB -0.360 63.055 63.200 0.358 0.000 0.844 268 S HN 0.693 nan 8.310 nan 0.000 0.459 269 Q N -0.414 119.468 119.800 0.136 0.000 2.224 269 Q HA 0.020 4.366 4.340 0.010 0.000 0.203 269 Q C 1.706 177.753 176.000 0.079 0.000 0.970 269 Q CA 1.128 56.987 55.803 0.093 0.000 0.865 269 Q CB -0.087 28.701 28.738 0.084 0.000 0.922 269 Q HN 0.588 nan 8.270 nan 0.000 0.445 270 M N -1.369 118.281 119.600 0.084 0.000 2.561 270 M HA 0.127 4.613 4.480 0.010 0.000 0.238 270 M C 0.868 177.208 176.300 0.067 0.000 1.131 270 M CA 0.789 56.129 55.300 0.066 0.000 1.046 270 M CB 0.823 33.459 32.600 0.059 0.000 1.532 270 M HN 0.466 nan 8.290 nan 0.000 0.497 271 G N 0.204 109.053 108.800 0.081 0.000 2.179 271 G HA2 -0.189 3.777 3.960 0.010 0.000 0.220 271 G HA3 -0.189 3.777 3.960 0.010 0.000 0.220 271 G C 0.061 175.011 174.900 0.084 0.000 0.990 271 G CA -0.343 44.803 45.100 0.077 0.000 0.646 271 G HN 0.279 nan 8.290 nan 0.000 0.517 272 V N 1.482 121.450 119.914 0.090 0.000 2.614 272 V HA 0.457 4.583 4.120 0.010 0.000 0.291 272 V C 1.050 177.217 176.094 0.123 0.000 1.049 272 V CA -0.464 61.888 62.300 0.087 0.000 1.038 272 V CB 1.741 33.599 31.823 0.058 0.000 0.980 272 V HN 0.254 nan 8.190 nan 0.000 0.481 273 V N 6.177 126.160 119.914 0.116 0.000 2.406 273 V HA 0.327 4.453 4.120 0.010 0.000 0.272 273 V C 0.081 176.256 176.094 0.135 0.000 1.043 273 V CA -0.344 62.038 62.300 0.137 0.000 0.915 273 V CB 1.125 33.027 31.823 0.130 0.000 0.988 273 V HN 0.535 nan 8.190 nan 0.000 0.466 274 I N 6.005 126.671 120.570 0.160 0.000 2.339 274 I HA 0.403 4.579 4.170 0.010 0.000 0.290 274 I C -0.091 176.037 176.117 0.018 0.000 0.994 274 I CA -0.466 60.890 61.300 0.092 0.000 1.191 274 I CB 1.586 39.611 38.000 0.042 0.000 1.343 274 I HN 0.239 nan 8.210 nan 0.000 0.458 275 V N 7.503 127.398 119.914 -0.032 0.000 2.417 275 V HA 0.404 4.530 4.120 0.010 0.000 0.291 275 V C 0.478 176.497 176.094 -0.126 0.000 1.024 275 V CA -0.860 61.369 62.300 -0.118 0.000 0.861 275 V CB 1.743 33.476 31.823 -0.150 0.000 0.985 275 V HN 0.589 nan 8.190 nan 0.000 0.436 276 R N 2.968 123.381 120.500 -0.146 0.000 2.220 276 R HA 0.467 4.813 4.340 0.010 0.000 0.340 276 R C 0.159 176.402 176.300 -0.095 0.000 1.076 276 R CA 0.016 56.038 56.100 -0.131 0.000 0.920 276 R CB 1.268 31.503 30.300 -0.110 0.000 1.062 276 R HN 0.724 nan 8.270 nan 0.000 0.469 277 S N 1.228 116.886 115.700 -0.071 0.000 2.667 277 S HA 0.534 5.010 4.470 0.010 0.000 0.292 277 S C -0.492 174.072 174.600 -0.060 0.000 1.108 277 S CA -0.509 57.671 58.200 -0.033 0.000 0.992 277 S CB 1.590 64.800 63.200 0.017 0.000 1.269 277 S HN 0.460 nan 8.310 nan 0.000 0.528 278 S N -1.020 114.654 115.700 -0.043 0.000 2.546 278 S HA 0.416 4.892 4.470 0.010 0.000 0.274 278 S C 0.373 174.932 174.600 -0.069 0.000 1.121 278 S CA -0.739 57.415 58.200 -0.076 0.000 0.887 278 S CB 1.242 64.411 63.200 -0.052 0.000 1.094 278 S HN 0.756 nan 8.310 nan 0.000 0.474 279 R N 2.022 122.442 120.500 -0.133 0.000 2.299 279 R HA 0.089 4.435 4.340 0.010 0.000 0.197 279 R C 1.462 177.756 176.300 -0.010 0.000 0.971 279 R CA 1.328 57.370 56.100 -0.096 0.000 1.030 279 R CB -0.823 29.268 30.300 -0.348 0.000 0.932 279 R HN 0.473 nan 8.270 nan 0.000 0.477 280 V N -2.428 117.470 119.914 -0.026 0.000 2.719 280 V HA 0.309 4.435 4.120 0.010 0.000 0.252 280 V C 1.473 177.576 176.094 0.014 0.000 1.065 280 V CA 1.307 63.604 62.300 -0.005 0.000 1.086 280 V CB -0.044 31.769 31.823 -0.016 0.000 0.700 280 V HN 0.497 nan 8.190 nan 0.000 0.467 281 G N 0.345 109.154 108.800 0.016 0.000 2.316 281 G HA2 -0.109 3.857 3.960 0.010 0.000 0.203 281 G HA3 -0.109 3.857 3.960 0.010 0.000 0.203 281 G C 0.329 175.238 174.900 0.015 0.000 0.999 281 G CA 0.592 45.704 45.100 0.020 0.000 0.649 281 G HN 1.766 nan 8.290 nan 0.000 0.489 282 S N -1.004 114.704 115.700 0.013 0.000 2.588 282 S HA 0.907 5.383 4.470 0.010 0.000 0.269 282 S C 0.126 174.734 174.600 0.014 0.000 1.157 282 S CA 0.597 58.806 58.200 0.015 0.000 0.824 282 S CB 1.861 65.071 63.200 0.017 0.000 1.126 282 S HN 2.501 nan 8.310 nan 0.000 0.464 283 G N -0.383 108.428 108.800 0.019 0.000 2.690 283 G HA2 0.426 4.392 3.960 0.010 0.000 0.686 283 G HA3 0.426 4.392 3.960 0.010 0.000 0.686 283 G C 0.070 174.985 174.900 0.024 0.000 1.277 283 G CA -0.344 44.767 45.100 0.020 0.000 0.799 283 G HN 1.735 nan 8.290 nan 0.000 0.613 284 G N -1.074 107.743 108.800 0.029 0.000 2.420 284 G HA2 0.669 4.635 3.960 0.010 0.000 0.284 284 G HA3 0.669 4.635 3.960 0.010 0.000 0.284 284 G C 0.161 175.077 174.900 0.026 0.000 1.177 284 G CA 0.058 45.180 45.100 0.037 0.000 0.841 284 G HN 1.396 nan 8.290 nan 0.000 0.527 285 V N 1.575 121.505 119.914 0.027 0.000 2.498 285 V HA 0.552 4.678 4.120 0.010 0.000 0.279 285 V C 0.842 176.948 176.094 0.021 0.000 1.048 285 V CA -0.167 62.140 62.300 0.012 0.000 0.967 285 V CB 1.005 32.825 31.823 -0.004 0.000 0.988 285 V HN 1.070 nan 8.190 nan 0.000 0.473 286 T N 1.322 115.888 114.554 0.019 0.000 2.930 286 T HA 0.602 4.958 4.350 0.010 0.000 0.290 286 T C 0.022 174.741 174.700 0.031 0.000 1.052 286 T CA -0.657 61.459 62.100 0.027 0.000 1.017 286 T CB 1.783 70.665 68.868 0.024 0.000 1.137 286 T HN 0.476 nan 8.240 nan 0.000 0.511 287 S N -0.185 115.538 115.700 0.038 0.000 2.626 287 S HA 0.750 5.226 4.470 0.010 0.000 0.257 287 S C 1.280 175.900 174.600 0.033 0.000 1.288 287 S CA 0.258 58.485 58.200 0.044 0.000 0.980 287 S CB 0.377 63.601 63.200 0.040 0.000 0.975 287 S HN 1.588 nan 8.310 nan 0.000 0.577 288 G N 0.268 109.089 108.800 0.034 0.000 1.672 288 G HA2 -0.139 3.827 3.960 0.010 0.000 0.110 288 G HA3 -0.139 3.827 3.960 0.010 0.000 0.110 288 G C 0.518 175.437 174.900 0.032 0.000 1.946 288 G CA 0.051 45.167 45.100 0.026 0.000 1.302 288 G HN 0.557 nan 8.290 nan 0.000 0.416 289 E N 0.333 120.551 120.200 0.030 0.000 2.153 289 E HA 0.058 4.414 4.350 0.010 0.000 0.194 289 E C 0.607 177.245 176.600 0.064 0.000 0.988 289 E CA 0.862 57.282 56.400 0.034 0.000 0.811 289 E CB 0.115 29.826 29.700 0.018 0.000 0.746 289 E HN 0.450 nan 8.360 nan 0.000 0.466 290 I N 1.314 121.936 120.570 0.087 0.000 2.378 290 I HA 0.076 4.252 4.170 0.010 0.000 0.291 290 I C -0.385 175.818 176.117 0.143 0.000 0.992 290 I CA -0.717 60.681 61.300 0.162 0.000 1.154 290 I CB 1.579 39.703 38.000 0.208 0.000 1.315 290 I HN -0.186 nan 8.210 nan 0.000 0.448 291 D N 6.177 126.658 120.400 0.135 0.000 2.470 291 D HA 0.030 4.676 4.640 0.010 0.000 0.226 291 D C 0.869 177.143 176.300 -0.042 0.000 1.196 291 D CA 0.125 54.126 54.000 0.003 0.000 0.979 291 D CB 0.435 41.175 40.800 -0.100 0.000 1.059 291 D HN 0.413 nan 8.370 nan 0.000 0.515 292 D N 2.388 122.815 120.400 0.045 0.000 2.123 292 D HA -0.175 4.471 4.640 0.010 0.000 0.196 292 D C 1.454 177.685 176.300 -0.115 0.000 0.992 292 D CA 0.934 54.969 54.000 0.059 0.000 0.833 292 D CB 0.412 41.296 40.800 0.139 0.000 0.954 292 D HN 0.486 nan 8.370 nan 0.000 0.455 293 K N 0.667 121.001 120.400 -0.111 0.000 2.211 293 K HA -0.039 4.287 4.320 0.010 0.000 0.203 293 K C 2.120 178.564 176.600 -0.259 0.000 1.050 293 K CA 0.614 56.819 56.287 -0.136 0.000 0.945 293 K CB 0.011 32.458 32.500 -0.089 0.000 0.732 293 K HN 0.018 nan 8.250 nan 0.000 0.451 294 A N 0.510 123.069 122.820 -0.434 0.000 1.972 294 A HA -0.162 4.164 4.320 0.010 0.000 0.219 294 A C 1.239 178.339 177.584 -0.807 0.000 1.169 294 A CA 1.348 52.973 52.037 -0.686 0.000 0.635 294 A CB -0.383 18.008 19.000 -1.016 0.000 0.810 294 A HN 0.310 nan 8.150 nan 0.000 0.446 295 Y N -1.955 118.088 120.300 -0.428 0.000 2.481 295 Y HA 0.418 4.974 4.550 0.009 0.000 0.247 295 Y C 1.732 177.330 175.900 -0.504 0.000 1.151 295 Y CA -0.269 57.454 58.100 -0.629 0.000 1.238 295 Y CB 0.049 37.677 38.460 -1.387 0.000 1.179 295 Y HN 0.407 nan 8.280 nan 0.000 0.524 296 G N -0.289 108.380 108.800 -0.218 0.000 2.157 296 G HA2 -0.274 3.692 3.960 0.010 0.000 0.248 296 G HA3 -0.274 3.692 3.960 0.010 0.000 0.248 296 G C -0.119 174.859 174.900 0.131 0.000 0.979 296 G CA -0.356 44.731 45.100 -0.022 0.000 0.650 296 G HN 0.077 nan 8.290 nan 0.000 0.529 297 F N 0.728 120.739 119.950 0.100 0.000 2.410 297 F HA 0.619 5.152 4.527 0.010 0.000 0.334 297 F C 1.005 176.813 175.800 0.014 0.000 1.134 297 F CA -1.843 56.196 58.000 0.065 0.000 1.227 297 F CB 0.449 39.493 39.000 0.073 0.000 1.194 297 F HN -0.108 nan 8.300 nan 0.000 0.571 298 I N 1.240 121.912 120.570 0.169 0.000 2.377 298 I HA 0.205 4.381 4.170 0.010 0.000 0.293 298 I C 0.218 176.271 176.117 -0.107 0.000 0.987 298 I CA -0.683 60.605 61.300 -0.019 0.000 1.185 298 I CB 1.254 39.159 38.000 -0.159 0.000 1.341 298 I HN 0.549 nan 8.210 nan 0.000 0.455 299 T N 0.996 115.489 114.554 -0.100 0.000 2.856 299 T HA 0.213 4.569 4.350 0.010 0.000 0.292 299 T C 0.835 175.395 174.700 -0.234 0.000 0.980 299 T CA -0.656 61.381 62.100 -0.106 0.000 1.091 299 T CB 1.048 69.912 68.868 -0.007 0.000 0.936 299 T HN 0.647 nan 8.240 nan 0.000 0.503 300 S N 1.698 117.291 115.700 -0.177 0.000 2.763 300 S HA 0.110 4.586 4.470 0.010 0.000 0.237 300 S C 0.596 175.328 174.600 0.220 0.000 0.966 300 S CA -0.157 57.983 58.200 -0.099 0.000 1.017 300 S CB -1.109 62.099 63.200 0.013 0.000 0.780 300 S HN 0.970 nan 8.310 nan 0.000 0.476 301 D N 2.629 123.132 120.400 0.172 0.000 3.245 301 D HA -0.269 4.377 4.640 0.010 0.000 0.196 301 D C -0.021 176.353 176.300 0.124 0.000 1.370 301 D CA 1.938 56.045 54.000 0.178 0.000 1.087 301 D CB -1.109 39.848 40.800 0.262 0.000 0.612 301 D HN 0.681 nan 8.370 nan 0.000 0.704 302 N N 0.794 119.559 118.700 0.108 0.000 2.279 302 N HA 0.169 4.915 4.740 0.010 0.000 0.226 302 N C 0.058 175.602 175.510 0.058 0.000 1.126 302 N CA -0.037 53.053 53.050 0.068 0.000 0.846 302 N CB -0.435 38.081 38.487 0.049 0.000 1.050 302 N HN 0.311 nan 8.380 nan 0.000 0.502 303 L N 1.446 122.728 121.223 0.098 0.000 2.367 303 L HA 0.149 4.495 4.340 0.010 0.000 0.275 303 L C 0.602 177.520 176.870 0.081 0.000 1.129 303 L CA -0.768 54.114 54.840 0.070 0.000 0.839 303 L CB 0.182 42.331 42.059 0.150 0.000 1.133 303 L HN 0.258 nan 8.230 nan 0.000 0.453 304 N N 4.581 123.308 118.700 0.045 0.000 2.288 304 N HA 0.131 4.877 4.740 0.010 0.000 0.237 304 N C -2.213 173.353 175.510 0.093 0.000 1.311 304 N CA -1.604 51.480 53.050 0.058 0.000 0.909 304 N CB -0.031 38.481 38.487 0.042 0.000 1.167 304 N HN 0.159 nan 8.380 nan 0.000 0.476 305 P HA -0.177 nan 4.420 nan 0.000 0.215 305 P C 1.378 178.766 177.300 0.146 0.000 1.153 305 P CA 1.782 64.952 63.100 0.116 0.000 0.853 305 P CB 0.016 31.782 31.700 0.111 0.000 0.788 306 Q N 0.007 119.890 119.800 0.139 0.000 2.119 306 Q HA -0.126 4.220 4.340 0.010 0.000 0.201 306 Q C 1.654 177.777 176.000 0.205 0.000 0.972 306 Q CA 1.430 57.332 55.803 0.165 0.000 0.847 306 Q CB -0.936 27.894 28.738 0.153 0.000 0.903 306 Q HN 0.266 nan 8.270 nan 0.000 0.433 307 K N 1.067 121.569 120.400 0.170 0.000 2.057 307 K HA 0.030 4.356 4.320 0.010 0.000 0.206 307 K C 2.271 179.045 176.600 0.290 0.000 1.050 307 K CA 1.134 57.535 56.287 0.190 0.000 0.935 307 K CB -0.269 32.199 32.500 -0.055 0.000 0.715 307 K HN 0.296 nan 8.250 nan 0.000 0.439 308 A N 2.010 124.993 122.820 0.272 0.000 1.908 308 A HA -0.220 4.105 4.320 0.010 0.000 0.218 308 A C 2.221 180.033 177.584 0.379 0.000 1.181 308 A CA 1.746 54.036 52.037 0.423 0.000 0.627 308 A CB -0.535 18.699 19.000 0.390 0.000 0.818 308 A HN 0.309 nan 8.150 nan 0.000 0.445 309 R N -0.345 120.320 120.500 0.275 0.000 2.081 309 R HA -0.107 4.239 4.340 0.010 0.000 0.235 309 R C 1.877 178.312 176.300 0.226 0.000 1.131 309 R CA 1.882 58.120 56.100 0.231 0.000 0.960 309 R CB -0.518 29.897 30.300 0.191 0.000 0.856 309 R HN 0.272 nan 8.270 nan 0.000 0.436 310 V N 1.417 121.487 119.914 0.259 0.000 2.287 310 V HA -0.255 3.871 4.120 0.010 0.000 0.248 310 V C 2.319 178.432 176.094 0.033 0.000 1.053 310 V CA 1.775 64.208 62.300 0.222 0.000 1.027 310 V CB -0.597 31.381 31.823 0.259 0.000 0.646 310 V HN 0.378 nan 8.190 nan 0.000 0.447 311 L N -0.437 120.790 121.223 0.007 0.000 2.083 311 L HA -0.111 4.235 4.340 0.010 0.000 0.209 311 L C 2.148 178.924 176.870 -0.158 0.000 1.083 311 L CA 1.790 56.480 54.840 -0.249 0.000 0.752 311 L CB -0.689 41.158 42.059 -0.353 0.000 0.899 311 L HN 0.285 nan 8.230 nan 0.000 0.433 312 L N -0.551 120.743 121.223 0.118 0.000 2.046 312 L HA -0.219 4.127 4.340 0.010 0.000 0.208 312 L C 2.504 179.432 176.870 0.096 0.000 1.077 312 L CA 1.756 56.721 54.840 0.208 0.000 0.747 312 L CB -0.730 41.510 42.059 0.303 0.000 0.896 312 L HN 0.425 nan 8.230 nan 0.000 0.432 313 Q N -0.794 119.055 119.800 0.082 0.000 2.096 313 Q HA -0.228 4.118 4.340 0.010 0.000 0.204 313 Q C 2.287 178.288 176.000 0.002 0.000 0.982 313 Q CA 2.017 57.864 55.803 0.074 0.000 0.850 313 Q CB -0.303 28.512 28.738 0.130 0.000 0.901 313 Q HN 0.536 nan 8.270 nan 0.000 0.422 314 L N -0.103 121.020 121.223 -0.168 0.000 2.056 314 L HA -0.141 4.205 4.340 0.010 0.000 0.207 314 L C 2.552 179.252 176.870 -0.283 0.000 1.078 314 L CA 0.749 55.345 54.840 -0.407 0.000 0.749 314 L CB -0.645 40.762 42.059 -1.087 0.000 0.901 314 L HN 0.205 nan 8.230 nan 0.000 0.433 315 A N 0.389 123.089 122.820 -0.201 0.000 1.917 315 A HA -0.219 4.106 4.320 0.010 0.000 0.219 315 A C 2.196 179.869 177.584 0.149 0.000 1.182 315 A CA 1.679 53.784 52.037 0.113 0.000 0.633 315 A CB -0.832 18.261 19.000 0.155 0.000 0.819 315 A HN 0.397 nan 8.150 nan 0.000 0.448 316 L N 0.127 121.413 121.223 0.104 0.000 2.362 316 L HA -0.104 4.242 4.340 0.010 0.000 0.219 316 L C 2.709 179.642 176.870 0.105 0.000 1.134 316 L CA 1.395 56.300 54.840 0.109 0.000 0.807 316 L CB -0.557 41.561 42.059 0.098 0.000 0.927 316 L HN 0.689 nan 8.230 nan 0.000 0.447 317 T N -4.248 110.373 114.554 0.112 0.000 3.035 317 T HA -0.055 4.301 4.350 0.010 0.000 0.268 317 T C 1.778 176.556 174.700 0.130 0.000 1.109 317 T CA 0.509 62.681 62.100 0.121 0.000 1.119 317 T CB 0.085 69.036 68.868 0.137 0.000 0.900 317 T HN 0.103 nan 8.240 nan 0.000 0.503 318 K N 0.190 120.683 120.400 0.156 0.000 2.329 318 K HA 0.313 4.639 4.320 0.010 0.000 0.198 318 K C 0.826 177.488 176.600 0.104 0.000 1.085 318 K CA 0.491 56.860 56.287 0.137 0.000 0.961 318 K CB 0.750 33.352 32.500 0.170 0.000 0.971 318 K HN 0.421 nan 8.250 nan 0.000 0.502 319 T N 0.483 115.105 114.554 0.114 0.000 2.830 319 T HA 0.166 4.522 4.350 0.010 0.000 0.322 319 T C -0.666 174.095 174.700 0.103 0.000 1.501 319 T CA -0.641 61.519 62.100 0.099 0.000 1.036 319 T CB 0.938 69.867 68.868 0.101 0.000 1.379 319 T HN 0.144 nan 8.240 nan 0.000 0.493 320 N N 1.214 119.967 118.700 0.089 0.000 2.322 320 N HA 0.095 4.841 4.740 0.010 0.000 0.181 320 N C -0.015 175.550 175.510 0.092 0.000 1.088 320 N CA -0.117 52.986 53.050 0.088 0.000 0.885 320 N CB -0.019 38.511 38.487 0.071 0.000 1.013 320 N HN 0.630 nan 8.380 nan 0.000 0.472 321 D N 1.257 121.711 120.400 0.089 0.000 2.363 321 D HA 0.096 4.742 4.640 0.010 0.000 0.263 321 D C 0.913 177.272 176.300 0.100 0.000 1.258 321 D CA -0.048 54.002 54.000 0.083 0.000 0.907 321 D CB 0.974 41.818 40.800 0.074 0.000 1.107 321 D HN -0.091 nan 8.370 nan 0.000 0.495 322 K N 2.751 123.207 120.400 0.093 0.000 2.063 322 K HA -0.166 4.160 4.320 0.010 0.000 0.208 322 K C 1.864 178.527 176.600 0.105 0.000 1.048 322 K CA 1.439 57.788 56.287 0.103 0.000 0.928 322 K CB -0.035 32.516 32.500 0.085 0.000 0.713 322 K HN 0.531 nan 8.250 nan 0.000 0.442 323 A N 1.026 123.896 122.820 0.085 0.000 1.930 323 A HA -0.162 4.164 4.320 0.010 0.000 0.217 323 A C 1.796 179.444 177.584 0.106 0.000 1.175 323 A CA 1.384 53.471 52.037 0.083 0.000 0.627 323 A CB -0.239 18.797 19.000 0.059 0.000 0.815 323 A HN 0.096 nan 8.150 nan 0.000 0.443 324 K N -0.286 120.178 120.400 0.107 0.000 2.097 324 K HA -0.024 4.302 4.320 0.010 0.000 0.205 324 K C 1.843 178.549 176.600 0.176 0.000 1.050 324 K CA 1.258 57.618 56.287 0.122 0.000 0.938 324 K CB -0.401 32.161 32.500 0.104 0.000 0.718 324 K HN 0.597 nan 8.250 nan 0.000 0.442 325 I N 0.931 121.619 120.570 0.197 0.000 2.252 325 I HA -0.274 3.902 4.170 0.010 0.000 0.245 325 I C 2.692 179.032 176.117 0.371 0.000 1.102 325 I CA 1.024 62.496 61.300 0.287 0.000 1.385 325 I CB -0.224 37.937 38.000 0.268 0.000 1.064 325 I HN 0.121 nan 8.210 nan 0.000 0.414 326 Q N 1.402 121.356 119.800 0.256 0.000 2.124 326 Q HA -0.280 4.066 4.340 0.010 0.000 0.202 326 Q C 1.927 178.092 176.000 0.275 0.000 0.977 326 Q CA 1.904 57.856 55.803 0.247 0.000 0.850 326 Q CB -0.150 28.673 28.738 0.140 0.000 0.901 326 Q HN 0.393 nan 8.270 nan 0.000 0.429 327 E N -0.468 119.860 120.200 0.215 0.000 2.110 327 E HA -0.178 4.178 4.350 0.010 0.000 0.193 327 E C 1.757 178.501 176.600 0.239 0.000 0.988 327 E CA 1.672 58.183 56.400 0.185 0.000 0.804 327 E CB -0.162 29.619 29.700 0.135 0.000 0.745 327 E HN 0.502 nan 8.360 nan 0.000 0.458 328 M N -0.964 118.819 119.600 0.305 0.000 2.117 328 M HA -0.101 4.385 4.480 0.010 0.000 0.262 328 M C 1.635 178.127 176.300 0.320 0.000 1.065 328 M CA 1.298 56.830 55.300 0.387 0.000 1.114 328 M CB -0.260 32.523 32.600 0.305 0.000 1.361 328 M HN 0.122 nan 8.290 nan 0.000 0.408 329 F N 0.427 120.523 119.950 0.242 0.000 2.365 329 F HA -0.131 4.400 4.527 0.008 0.000 0.300 329 F C 2.395 178.297 175.800 0.170 0.000 1.090 329 F CA 0.858 58.984 58.000 0.210 0.000 1.408 329 F CB -0.126 38.969 39.000 0.158 0.000 1.060 329 F HN 0.115 nan 8.300 nan 0.000 0.534 330 E N -0.051 120.319 120.200 0.282 0.000 2.299 330 E HA -0.088 4.268 4.350 0.010 0.000 0.193 330 E C 1.567 178.225 176.600 0.096 0.000 0.998 330 E CA 0.770 57.272 56.400 0.169 0.000 0.851 330 E CB -0.054 29.723 29.700 0.128 0.000 0.795 330 E HN 0.577 nan 8.360 nan 0.000 0.492 331 E N -1.093 119.155 120.200 0.081 0.000 2.399 331 E HA 0.085 4.441 4.350 0.010 0.000 0.205 331 E C -0.016 176.444 176.600 -0.233 0.000 0.906 331 E CA 0.003 56.338 56.400 -0.107 0.000 0.998 331 E CB 0.574 30.153 29.700 -0.201 0.000 1.002 331 E HN 0.090 nan 8.360 nan 0.000 0.501 332 Y N 0.000 120.333 120.300 0.055 0.000 2.660 332 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 332 Y CA 0.000 58.151 58.100 0.086 0.000 1.940 332 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 332 Y HN 0.000 nan 8.280 nan 0.000 0.758