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 1qzt_1_C DATA FIRST_RESID 2 DATA SEQUENCE VTFLEKISER AKKLNKTIAL PETEDIRTLQ AAAKILERGI ADIVLVGNEA DATA SEQUENCE DIKALAGDLD LSKAKIVDPK TYEKKDEYIN AFYELRKHKG ITLENAAEIM DATA SEQUENCE SDYVYFAVMM AKLGEVDGVV SGAAHSSSDT LRPAVQIVKT AKGAALASAF DATA SEQUENCE FIISVPDCEY GSDGTFLFAD SGMVEMPSVE DVANIAVISA KTFELLVQDV DATA SEQUENCE PKVAMLSYST KGSAKSKLTE ATIASTKLAQ ELAPDIAIDG ELQVDAAIVP DATA SEQUENCE KVAASKAPGS PVAGKANVFI FPDLNCGNIA YKIAQRLAKA EAYGPITQGL DATA SEQUENCE AKPINDLSRG CSDEDIVGAV AITCVQAAAQ D 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.113 176.094 0.031 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.827 31.823 0.007 0.000 1.184 3 T N 1.817 116.397 114.554 0.043 0.000 2.932 3 T HA 0.322 4.672 4.350 0.000 0.000 0.312 3 T C 0.810 175.541 174.700 0.052 0.000 1.071 3 T CA 0.892 63.046 62.100 0.089 0.000 1.128 3 T CB 0.616 69.552 68.868 0.113 0.000 0.984 3 T HN 0.730 nan 8.240 nan 0.000 0.549 4 F N 3.736 123.661 119.950 -0.041 0.000 2.087 4 F HA -0.163 4.364 4.527 0.000 0.000 0.299 4 F C 1.813 177.470 175.800 -0.238 0.000 1.100 4 F CA 1.519 59.424 58.000 -0.159 0.000 1.226 4 F CB -0.370 38.489 39.000 -0.236 0.000 0.983 4 F HN 0.470 nan 8.300 nan 0.000 0.479 5 L N 0.897 121.869 121.223 -0.418 0.000 2.191 5 L HA -0.162 4.178 4.340 0.000 0.000 0.212 5 L C 2.160 178.842 176.870 -0.312 0.000 1.103 5 L CA 1.798 56.368 54.840 -0.451 0.000 0.769 5 L CB -1.034 40.954 42.059 -0.120 0.000 0.908 5 L HN 0.314 nan 8.230 nan 0.000 0.438 6 E N -1.019 119.065 120.200 -0.194 0.000 2.107 6 E HA -0.190 4.160 4.350 0.000 0.000 0.191 6 E C 2.042 178.540 176.600 -0.171 0.000 0.982 6 E CA 0.866 57.186 56.400 -0.133 0.000 0.809 6 E CB -0.027 29.635 29.700 -0.063 0.000 0.756 6 E HN 0.481 nan 8.360 nan 0.000 0.459 7 K N 0.634 120.899 120.400 -0.225 0.000 2.026 7 K HA -0.128 4.192 4.320 0.000 0.000 0.208 7 K C 2.097 178.536 176.600 -0.268 0.000 1.048 7 K CA 1.012 57.166 56.287 -0.222 0.000 0.929 7 K CB -0.044 32.317 32.500 -0.231 0.000 0.713 7 K HN 0.075 nan 8.250 nan 0.000 0.439 8 I N 1.595 121.914 120.570 -0.419 0.000 2.179 8 I HA -0.226 3.944 4.170 0.000 0.000 0.242 8 I C 2.217 178.201 176.117 -0.221 0.000 1.088 8 I CA 1.546 62.623 61.300 -0.373 0.000 1.357 8 I CB -1.299 36.374 38.000 -0.545 0.000 1.051 8 I HN 0.093 nan 8.210 nan 0.000 0.409 9 S N 0.432 116.014 115.700 -0.196 0.000 2.383 9 S HA -0.179 4.292 4.470 0.000 0.000 0.227 9 S C 1.878 176.420 174.600 -0.098 0.000 1.026 9 S CA 1.006 59.132 58.200 -0.124 0.000 0.981 9 S CB -0.230 62.910 63.200 -0.100 0.000 0.818 9 S HN 0.336 nan 8.310 nan 0.000 0.472 10 E N 1.609 121.747 120.200 -0.104 0.000 2.072 10 E HA 0.011 4.361 4.350 0.000 0.000 0.191 10 E C 2.223 178.778 176.600 -0.075 0.000 0.985 10 E CA 0.997 57.349 56.400 -0.079 0.000 0.801 10 E CB -0.149 29.506 29.700 -0.075 0.000 0.750 10 E HN 0.428 nan 8.360 nan 0.000 0.452 11 R N -0.306 120.138 120.500 -0.093 0.000 2.120 11 R HA -0.046 4.294 4.340 0.000 0.000 0.234 11 R C 2.202 178.461 176.300 -0.068 0.000 1.123 11 R CA 1.076 57.128 56.100 -0.081 0.000 0.975 11 R CB -0.277 29.964 30.300 -0.098 0.000 0.866 11 R HN 0.136 nan 8.270 nan 0.000 0.446 12 A N 1.435 124.210 122.820 -0.074 0.000 1.969 12 A HA -0.140 4.180 4.320 0.000 0.000 0.218 12 A C 1.780 179.338 177.584 -0.044 0.000 1.169 12 A CA 1.106 53.108 52.037 -0.058 0.000 0.635 12 A CB -0.143 18.820 19.000 -0.062 0.000 0.810 12 A HN 0.185 nan 8.150 nan 0.000 0.445 13 K N 0.076 120.449 120.400 -0.045 0.000 2.026 13 K HA -0.142 4.178 4.320 0.000 0.000 0.208 13 K C 1.854 178.436 176.600 -0.029 0.000 1.048 13 K CA 1.690 57.956 56.287 -0.034 0.000 0.929 13 K CB -0.197 32.283 32.500 -0.034 0.000 0.713 13 K HN 0.413 nan 8.250 nan 0.000 0.439 14 K N 0.609 120.990 120.400 -0.032 0.000 2.288 14 K HA 0.008 4.328 4.320 0.000 0.000 0.201 14 K C 0.731 177.316 176.600 -0.025 0.000 1.048 14 K CA 0.425 56.695 56.287 -0.027 0.000 0.956 14 K CB -0.055 32.428 32.500 -0.030 0.000 0.746 14 K HN 0.035 nan 8.250 nan 0.000 0.461 15 L N 1.203 122.409 121.223 -0.028 0.000 2.439 15 L HA 0.135 4.475 4.340 0.000 0.000 0.259 15 L C 0.298 177.156 176.870 -0.019 0.000 1.129 15 L CA -0.520 54.306 54.840 -0.023 0.000 0.803 15 L CB 0.560 42.603 42.059 -0.027 0.000 1.161 15 L HN 0.041 nan 8.230 nan 0.000 0.462 16 N N 1.327 120.018 118.700 -0.014 0.000 2.757 16 N HA 0.189 4.929 4.740 0.000 0.000 0.296 16 N C -1.006 174.499 175.510 -0.008 0.000 1.874 16 N CA -0.359 52.685 53.050 -0.011 0.000 0.885 16 N CB 0.744 39.226 38.487 -0.008 0.000 1.242 16 N HN 0.384 nan 8.380 nan 0.000 0.488 17 K N 0.605 120.999 120.400 -0.010 0.000 2.098 17 K HA 0.448 4.768 4.320 0.000 0.000 0.258 17 K C 0.260 176.856 176.600 -0.006 0.000 0.973 17 K CA -0.308 55.975 56.287 -0.008 0.000 0.898 17 K CB 1.420 33.913 32.500 -0.011 0.000 1.057 17 K HN -0.034 nan 8.250 nan 0.000 0.447 18 T N 2.502 117.055 114.554 -0.002 0.000 2.794 18 T HA 0.498 4.848 4.350 0.000 0.000 0.280 18 T C -0.124 174.575 174.700 -0.002 0.000 0.987 18 T CA -0.604 61.496 62.100 0.001 0.000 0.993 18 T CB 0.684 69.556 68.868 0.007 0.000 0.939 18 T HN 0.178 nan 8.240 nan 0.000 0.449 19 I N 2.563 123.131 120.570 -0.003 0.000 2.509 19 I HA 0.571 4.741 4.170 0.000 0.000 0.293 19 I C 0.385 176.500 176.117 -0.002 0.000 1.020 19 I CA -1.396 59.902 61.300 -0.004 0.000 1.088 19 I CB 1.308 39.303 38.000 -0.007 0.000 1.267 19 I HN 0.690 nan 8.210 nan 0.000 0.430 20 A N 7.278 130.097 122.820 -0.001 0.000 2.327 20 A HA 0.743 5.063 4.320 0.000 0.000 0.283 20 A C -0.502 177.086 177.584 0.006 0.000 1.127 20 A CA -0.362 51.677 52.037 0.003 0.000 0.810 20 A CB 0.468 19.475 19.000 0.011 0.000 1.066 20 A HN 0.680 nan 8.150 nan 0.000 0.492 21 L N 4.554 125.781 121.223 0.007 0.000 2.353 21 L HA 0.349 4.689 4.340 0.000 0.000 0.270 21 L C -1.642 175.247 176.870 0.032 0.000 1.003 21 L CA -1.520 53.331 54.840 0.019 0.000 0.862 21 L CB 2.470 44.537 42.059 0.014 0.000 1.221 21 L HN 0.617 nan 8.230 nan 0.000 0.430 22 P HA -0.031 nan 4.420 nan 0.000 0.235 22 P C 0.191 177.612 177.300 0.202 0.000 1.177 22 P CA 0.512 63.683 63.100 0.119 0.000 0.785 22 P CB 0.450 32.234 31.700 0.139 0.000 0.885 23 E N 0.535 120.836 120.200 0.168 0.000 2.261 23 E HA 0.075 4.425 4.350 0.000 0.000 0.308 23 E C 0.655 177.339 176.600 0.141 0.000 1.400 23 E CA -0.032 56.486 56.400 0.198 0.000 1.542 23 E CB -0.289 29.520 29.700 0.182 0.000 1.369 23 E HN 0.250 nan 8.360 nan 0.000 0.493 24 T N -2.195 112.455 114.554 0.160 0.000 3.148 24 T HA -0.020 4.330 4.350 0.000 0.000 0.253 24 T C 1.083 175.841 174.700 0.096 0.000 1.134 24 T CA 0.280 62.436 62.100 0.094 0.000 1.051 24 T CB 0.044 68.935 68.868 0.039 0.000 0.959 24 T HN 0.246 nan 8.240 nan 0.000 0.525 25 E N 0.962 121.234 120.200 0.119 0.000 2.474 25 E HA 0.098 4.448 4.350 0.000 0.000 0.195 25 E C -0.050 176.575 176.600 0.042 0.000 1.039 25 E CA -0.165 56.281 56.400 0.076 0.000 0.881 25 E CB 0.314 30.057 29.700 0.071 0.000 0.970 25 E HN 0.440 nan 8.360 nan 0.000 0.486 26 D N 0.916 121.343 120.400 0.045 0.000 2.303 26 D HA 0.104 4.744 4.640 0.000 0.000 0.236 26 D C 1.318 177.634 176.300 0.027 0.000 1.068 26 D CA -0.351 53.666 54.000 0.028 0.000 0.830 26 D CB 1.223 42.041 40.800 0.031 0.000 1.109 26 D HN -0.023 nan 8.370 nan 0.000 0.496 27 I N 2.598 123.180 120.570 0.019 0.000 2.194 27 I HA -0.322 3.848 4.170 0.000 0.000 0.246 27 I C 2.292 178.419 176.117 0.017 0.000 1.093 27 I CA 0.809 62.119 61.300 0.016 0.000 1.355 27 I CB -0.369 37.638 38.000 0.011 0.000 1.046 27 I HN 0.232 nan 8.210 nan 0.000 0.413 28 R N 0.903 121.414 120.500 0.018 0.000 2.103 28 R HA -0.150 4.190 4.340 0.000 0.000 0.242 28 R C 2.428 178.740 176.300 0.020 0.000 1.142 28 R CA 2.282 58.393 56.100 0.018 0.000 0.960 28 R CB -0.963 29.349 30.300 0.019 0.000 0.858 28 R HN 0.475 nan 8.270 nan 0.000 0.439 29 T N 1.502 116.071 114.554 0.026 0.000 2.652 29 T HA -0.123 4.227 4.350 0.000 0.000 0.267 29 T C 1.849 176.560 174.700 0.019 0.000 1.039 29 T CA 1.269 63.386 62.100 0.027 0.000 1.153 29 T CB -0.183 68.710 68.868 0.041 0.000 0.863 29 T HN 0.158 nan 8.240 nan 0.000 0.428 30 L N 0.547 121.780 121.223 0.017 0.000 2.141 30 L HA -0.075 4.265 4.340 0.000 0.000 0.209 30 L C 2.852 179.727 176.870 0.008 0.000 1.094 30 L CA 1.163 56.009 54.840 0.010 0.000 0.763 30 L CB -0.586 41.479 42.059 0.010 0.000 0.908 30 L HN 0.311 nan 8.230 nan 0.000 0.437 31 Q N -0.097 119.709 119.800 0.009 0.000 2.083 31 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 31 Q C 2.508 178.513 176.000 0.007 0.000 0.969 31 Q CA 1.445 57.253 55.803 0.008 0.000 0.838 31 Q CB -0.183 28.560 28.738 0.009 0.000 0.900 31 Q HN 0.546 nan 8.270 nan 0.000 0.436 32 A N 1.103 123.928 122.820 0.009 0.000 1.902 32 A HA -0.120 4.201 4.320 0.000 0.000 0.217 32 A C 2.286 179.873 177.584 0.004 0.000 1.181 32 A CA 1.536 53.578 52.037 0.007 0.000 0.623 32 A CB -0.777 18.229 19.000 0.010 0.000 0.818 32 A HN 0.393 nan 8.150 nan 0.000 0.443 33 A N 0.052 122.874 122.820 0.004 0.000 1.883 33 A HA 0.105 4.425 4.320 0.000 0.000 0.217 33 A C 2.535 180.119 177.584 -0.001 0.000 1.186 33 A CA 2.307 54.345 52.037 0.000 0.000 0.624 33 A CB -1.163 17.837 19.000 -0.000 0.000 0.822 33 A HN 1.111 nan 8.150 nan 0.000 0.444 34 A N 0.053 122.873 122.820 -0.000 0.000 1.873 34 A HA -0.254 4.066 4.320 0.000 0.000 0.218 34 A C 2.121 179.704 177.584 -0.002 0.000 1.193 34 A CA 2.097 54.133 52.037 -0.001 0.000 0.629 34 A CB -0.590 18.410 19.000 0.001 0.000 0.826 34 A HN 0.577 nan 8.150 nan 0.000 0.447 35 K N -0.705 119.694 120.400 -0.001 0.000 2.057 35 K HA -0.082 4.238 4.320 0.000 0.000 0.207 35 K C 1.878 178.475 176.600 -0.005 0.000 1.049 35 K CA 1.552 57.838 56.287 -0.002 0.000 0.931 35 K CB -0.404 32.096 32.500 -0.000 0.000 0.714 35 K HN 0.549 nan 8.250 nan 0.000 0.440 36 I N 1.208 121.774 120.570 -0.005 0.000 2.179 36 I HA -0.294 3.876 4.170 0.000 0.000 0.242 36 I C 2.258 178.370 176.117 -0.009 0.000 1.088 36 I CA 1.242 62.537 61.300 -0.009 0.000 1.357 36 I CB -0.208 37.788 38.000 -0.008 0.000 1.051 36 I HN 0.107 nan 8.210 nan 0.000 0.409 37 L N 0.064 121.283 121.223 -0.007 0.000 2.046 37 L HA -0.212 4.128 4.340 0.000 0.000 0.208 37 L C 2.704 179.570 176.870 -0.007 0.000 1.077 37 L CA 1.263 56.099 54.840 -0.006 0.000 0.747 37 L CB -0.670 41.386 42.059 -0.005 0.000 0.896 37 L HN 0.312 nan 8.230 nan 0.000 0.432 38 E N 0.878 121.074 120.200 -0.006 0.000 2.110 38 E HA -0.195 4.155 4.350 0.000 0.000 0.193 38 E C 2.094 178.689 176.600 -0.008 0.000 0.988 38 E CA 1.157 57.554 56.400 -0.006 0.000 0.804 38 E CB 0.123 29.820 29.700 -0.004 0.000 0.745 38 E HN 0.435 nan 8.360 nan 0.000 0.458 39 R N -0.880 119.614 120.500 -0.009 0.000 2.299 39 R HA 0.050 4.391 4.340 0.000 0.000 0.197 39 R C 1.392 177.683 176.300 -0.015 0.000 0.971 39 R CA 0.640 56.733 56.100 -0.013 0.000 1.030 39 R CB 0.103 30.394 30.300 -0.014 0.000 0.932 39 R HN 0.289 nan 8.270 nan 0.000 0.477 40 G N 1.538 110.330 108.800 -0.014 0.000 2.153 40 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 40 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 40 G C 0.798 175.687 174.900 -0.019 0.000 0.994 40 G CA 0.305 45.396 45.100 -0.015 0.000 0.698 40 G HN 0.350 nan 8.290 nan 0.000 0.521 41 I N 0.192 120.750 120.570 -0.021 0.000 2.315 41 I HA 0.246 4.416 4.170 0.000 0.000 0.248 41 I C 1.542 177.645 176.117 -0.023 0.000 1.117 41 I CA 1.608 62.892 61.300 -0.026 0.000 1.404 41 I CB -0.181 37.802 38.000 -0.027 0.000 1.071 41 I HN 0.713 nan 8.210 nan 0.000 0.419 42 A N -0.287 122.522 122.820 -0.017 0.000 2.567 42 A HA 0.416 4.736 4.320 0.000 0.000 0.291 42 A C -1.641 175.937 177.584 -0.009 0.000 1.048 42 A CA -0.792 51.237 52.037 -0.014 0.000 0.661 42 A CB 0.547 19.539 19.000 -0.014 0.000 1.288 42 A HN 0.011 nan 8.150 nan 0.000 0.424 43 D N 0.086 120.482 120.400 -0.006 0.000 2.304 43 D HA 0.612 5.252 4.640 0.000 0.000 0.247 43 D C -0.419 175.880 176.300 -0.003 0.000 1.089 43 D CA 0.558 54.557 54.000 -0.003 0.000 0.910 43 D CB 0.968 41.768 40.800 0.001 0.000 1.199 43 D HN 0.434 nan 8.370 nan 0.000 0.426 44 I N 1.417 121.985 120.570 -0.003 0.000 2.545 44 I HA 0.275 4.445 4.170 0.000 0.000 0.292 44 I C -0.965 175.148 176.117 -0.006 0.000 1.040 44 I CA -1.003 60.294 61.300 -0.005 0.000 1.068 44 I CB 2.097 40.094 38.000 -0.006 0.000 1.251 44 I HN 0.008 nan 8.210 nan 0.000 0.424 45 V N 7.090 126.999 119.914 -0.009 0.000 2.347 45 V HA 0.389 4.509 4.120 0.000 0.000 0.280 45 V C -0.031 176.045 176.094 -0.029 0.000 1.021 45 V CA -0.522 61.767 62.300 -0.019 0.000 0.847 45 V CB 1.499 33.313 31.823 -0.014 0.000 0.990 45 V HN 0.438 nan 8.190 nan 0.000 0.444 46 L N 5.623 126.819 121.223 -0.046 0.000 2.276 46 L HA 0.529 4.869 4.340 0.000 0.000 0.286 46 L C -0.325 176.473 176.870 -0.120 0.000 1.061 46 L CA -0.619 54.183 54.840 -0.062 0.000 0.807 46 L CB 1.541 43.567 42.059 -0.056 0.000 1.177 46 L HN 0.331 nan 8.230 nan 0.000 0.429 47 V N 3.070 122.896 119.914 -0.146 0.000 2.333 47 V HA 0.847 4.967 4.120 0.000 0.000 0.274 47 V C 0.555 176.295 176.094 -0.591 0.000 1.028 47 V CA -0.050 62.080 62.300 -0.284 0.000 0.851 47 V CB 0.538 32.279 31.823 -0.137 0.000 1.000 47 V HN 1.020 nan 8.190 nan 0.000 0.456 48 G N 4.095 112.471 108.800 -0.707 0.000 2.348 48 G HA2 0.240 4.200 3.960 0.000 0.000 0.296 48 G HA3 0.240 4.200 3.960 0.000 0.000 0.296 48 G C -1.497 173.136 174.900 -0.445 0.000 1.258 48 G CA -0.899 43.666 45.100 -0.892 0.000 0.868 48 G HN 0.545 nan 8.290 nan 0.000 0.488 49 N N 0.120 118.706 118.700 -0.189 0.000 2.444 49 N HA 0.317 5.057 4.740 0.000 0.000 0.271 49 N C 1.287 176.758 175.510 -0.065 0.000 1.069 49 N CA 0.333 53.339 53.050 -0.074 0.000 0.965 49 N CB 1.603 40.104 38.487 0.024 0.000 1.092 49 N HN 0.696 nan 8.380 nan 0.000 0.476 50 E N 3.645 123.808 120.200 -0.062 0.000 2.112 50 E HA -0.072 4.278 4.350 0.000 0.000 0.190 50 E C 1.396 177.981 176.600 -0.024 0.000 0.979 50 E CA 0.866 57.239 56.400 -0.046 0.000 0.814 50 E CB -0.134 29.540 29.700 -0.042 0.000 0.762 50 E HN 0.562 nan 8.360 nan 0.000 0.460 51 A N 1.769 124.578 122.820 -0.017 0.000 1.865 51 A HA -0.278 4.042 4.320 0.000 0.000 0.217 51 A C 2.118 179.700 177.584 -0.003 0.000 1.191 51 A CA 1.987 54.020 52.037 -0.008 0.000 0.623 51 A CB -0.985 18.012 19.000 -0.004 0.000 0.826 51 A HN 0.387 nan 8.150 nan 0.000 0.444 52 D N -0.224 120.178 120.400 0.003 0.000 2.123 52 D HA -0.130 4.510 4.640 0.000 0.000 0.196 52 D C 1.768 178.073 176.300 0.009 0.000 0.992 52 D CA 1.390 55.398 54.000 0.013 0.000 0.833 52 D CB -0.260 40.560 40.800 0.033 0.000 0.954 52 D HN 0.491 nan 8.370 nan 0.000 0.455 53 I N 0.205 120.775 120.570 -0.000 0.000 2.202 53 I HA -0.222 3.948 4.170 0.000 0.000 0.242 53 I C 2.458 178.573 176.117 -0.003 0.000 1.091 53 I CA 0.945 62.243 61.300 -0.003 0.000 1.368 53 I CB -0.088 37.900 38.000 -0.021 0.000 1.058 53 I HN -0.036 nan 8.210 nan 0.000 0.410 54 K N 0.754 121.150 120.400 -0.006 0.000 2.063 54 K HA -0.174 4.146 4.320 0.000 0.000 0.208 54 K C 2.210 178.809 176.600 -0.001 0.000 1.048 54 K CA 1.594 57.878 56.287 -0.005 0.000 0.928 54 K CB -0.274 32.223 32.500 -0.006 0.000 0.713 54 K HN 0.325 nan 8.250 nan 0.000 0.442 55 A N 0.998 123.819 122.820 0.001 0.000 1.969 55 A HA -0.120 4.200 4.320 0.000 0.000 0.218 55 A C 2.011 179.597 177.584 0.004 0.000 1.169 55 A CA 1.053 53.092 52.037 0.002 0.000 0.635 55 A CB -0.264 18.738 19.000 0.004 0.000 0.810 55 A HN 0.199 nan 8.150 nan 0.000 0.445 56 L N -1.005 120.222 121.223 0.006 0.000 2.209 56 L HA 0.227 4.567 4.340 0.000 0.000 0.207 56 L C 2.577 179.450 176.870 0.006 0.000 1.094 56 L CA 1.519 56.363 54.840 0.008 0.000 0.790 56 L CB -0.584 41.483 42.059 0.013 0.000 0.932 56 L HN 0.308 nan 8.230 nan 0.000 0.447 57 A N -0.768 122.054 122.820 0.004 0.000 1.855 57 A HA 0.301 4.621 4.320 0.000 0.000 0.215 57 A C 1.878 179.464 177.584 0.002 0.000 1.191 57 A CA 1.585 53.624 52.037 0.003 0.000 0.613 57 A CB -1.205 17.795 19.000 0.000 0.000 0.829 57 A HN 0.636 nan 8.150 nan 0.000 0.442 58 G N 0.292 109.093 108.800 0.002 0.000 2.557 58 G HA2 -0.422 3.539 3.960 0.000 0.000 0.292 58 G HA3 -0.422 3.539 3.960 0.000 0.000 0.292 58 G C 0.637 175.538 174.900 0.001 0.000 1.162 58 G CA 0.964 46.065 45.100 0.001 0.000 0.964 58 G HN 0.929 nan 8.290 nan 0.000 0.541 59 D N 1.513 121.914 120.400 0.001 0.000 2.363 59 D HA 0.052 4.692 4.640 0.000 0.000 0.220 59 D C 1.454 177.754 176.300 0.001 0.000 0.994 59 D CA 0.343 54.343 54.000 0.001 0.000 0.890 59 D CB -0.176 40.625 40.800 0.001 0.000 0.906 59 D HN 0.554 nan 8.370 nan 0.000 0.530 60 L N 1.344 122.567 121.223 0.001 0.000 2.453 60 L HA 0.062 4.402 4.340 0.000 0.000 0.272 60 L C 0.453 177.323 176.870 -0.001 0.000 1.182 60 L CA -0.264 54.577 54.840 0.001 0.000 0.858 60 L CB 0.483 42.543 42.059 0.001 0.000 1.120 60 L HN -0.163 nan 8.230 nan 0.000 0.474 61 D N 4.172 124.571 120.400 -0.001 0.000 2.393 61 D HA 0.195 4.835 4.640 0.000 0.000 0.232 61 D C 0.304 176.603 176.300 -0.002 0.000 1.192 61 D CA 0.079 54.078 54.000 -0.002 0.000 0.882 61 D CB 0.658 41.457 40.800 -0.002 0.000 1.038 61 D HN 0.364 nan 8.370 nan 0.000 0.499 62 L N 2.742 123.963 121.223 -0.003 0.000 2.857 62 L HA 0.046 4.386 4.340 0.000 0.000 0.249 62 L C 2.057 178.923 176.870 -0.005 0.000 1.172 62 L CA -0.071 54.767 54.840 -0.005 0.000 0.980 62 L CB 0.064 42.119 42.059 -0.006 0.000 1.299 62 L HN 0.319 nan 8.230 nan 0.000 0.535 63 S N -0.138 115.560 115.700 -0.004 0.000 2.400 63 S HA -0.248 4.222 4.470 0.000 0.000 0.232 63 S C 1.907 176.506 174.600 -0.003 0.000 1.025 63 S CA 1.209 59.407 58.200 -0.003 0.000 0.993 63 S CB -0.121 63.078 63.200 -0.002 0.000 0.808 63 S HN 0.252 nan 8.310 nan 0.000 0.478 64 K N 2.151 122.549 120.400 -0.003 0.000 2.217 64 K HA 0.353 4.673 4.320 0.000 0.000 0.202 64 K C 0.922 177.521 176.600 -0.002 0.000 1.051 64 K CA 0.664 56.950 56.287 -0.002 0.000 0.952 64 K CB -0.637 31.862 32.500 -0.002 0.000 0.736 64 K HN 0.569 nan 8.250 nan 0.000 0.453 65 A N 0.926 123.744 122.820 -0.004 0.000 2.386 65 A HA 0.164 4.484 4.320 0.000 0.000 0.246 65 A C -0.363 177.218 177.584 -0.006 0.000 1.089 65 A CA -0.067 51.966 52.037 -0.006 0.000 0.790 65 A CB 0.201 19.195 19.000 -0.011 0.000 1.042 65 A HN 0.236 nan 8.150 nan 0.000 0.497 66 K N 0.704 121.100 120.400 -0.008 0.000 2.221 66 K HA 0.631 4.951 4.320 0.000 0.000 0.258 66 K C -1.404 175.180 176.600 -0.027 0.000 0.944 66 K CA -0.379 55.905 56.287 -0.006 0.000 0.823 66 K CB 0.817 33.322 32.500 0.008 0.000 1.113 66 K HN 0.612 nan 8.250 nan 0.000 0.431 67 I N 4.099 124.649 120.570 -0.033 0.000 2.404 67 I HA 0.305 4.475 4.170 0.000 0.000 0.293 67 I C -0.838 175.226 176.117 -0.088 0.000 0.992 67 I CA -1.219 60.039 61.300 -0.069 0.000 1.149 67 I CB 1.980 39.941 38.000 -0.064 0.000 1.315 67 I HN 0.261 nan 8.210 nan 0.000 0.446 68 V N 4.819 124.634 119.914 -0.166 0.000 2.443 68 V HA 0.258 4.378 4.120 0.000 0.000 0.293 68 V C -0.577 175.314 176.094 -0.338 0.000 1.021 68 V CA -0.586 61.563 62.300 -0.251 0.000 0.848 68 V CB 1.895 33.487 31.823 -0.385 0.000 0.998 68 V HN 0.633 nan 8.190 nan 0.000 0.424 69 D N 6.627 126.861 120.400 -0.278 0.000 2.280 69 D HA 0.353 4.993 4.640 0.000 0.000 0.243 69 D C -1.810 174.212 176.300 -0.462 0.000 1.129 69 D CA -1.971 51.826 54.000 -0.339 0.000 0.848 69 D CB 2.641 43.333 40.800 -0.180 0.000 1.107 69 D HN 0.199 nan 8.370 nan 0.000 0.471 70 P HA -0.087 nan 4.420 nan 0.000 0.228 70 P C 0.611 177.670 177.300 -0.401 0.000 1.151 70 P CA 1.068 63.534 63.100 -1.056 0.000 0.770 70 P CB 0.118 31.322 31.700 -0.827 0.000 0.786 71 K N -1.539 118.743 120.400 -0.197 0.000 2.358 71 K HA 0.185 4.505 4.320 0.000 0.000 0.200 71 K C 0.747 177.325 176.600 -0.037 0.000 1.030 71 K CA 0.629 56.874 56.287 -0.070 0.000 1.097 71 K CB -0.204 32.278 32.500 -0.030 0.000 0.862 71 K HN 0.064 nan 8.250 nan 0.000 0.534 72 T N -3.869 110.662 114.554 -0.038 0.000 3.046 72 T HA 0.100 4.450 4.350 0.000 0.000 0.270 72 T C 0.088 174.818 174.700 0.051 0.000 0.920 72 T CA -0.565 61.535 62.100 0.000 0.000 0.874 72 T CB -0.552 68.310 68.868 -0.009 0.000 1.214 72 T HN 0.244 nan 8.240 nan 0.000 0.536 73 Y N 3.208 123.451 120.300 -0.094 0.000 2.702 73 Y HA 0.092 4.642 4.550 0.000 0.000 0.336 73 Y C 1.649 177.523 175.900 -0.043 0.000 1.235 73 Y CA -0.022 58.045 58.100 -0.056 0.000 1.492 73 Y CB 0.741 39.194 38.460 -0.011 0.000 1.308 73 Y HN 0.234 nan 8.280 nan 0.000 0.589 74 E N 3.181 123.123 120.200 -0.430 0.000 2.065 74 E HA -0.273 4.077 4.350 0.000 0.000 0.201 74 E C 0.979 177.368 176.600 -0.352 0.000 1.016 74 E CA 1.919 58.089 56.400 -0.383 0.000 0.818 74 E CB -0.155 29.287 29.700 -0.430 0.000 0.749 74 E HN 0.611 nan 8.360 nan 0.000 0.453 75 K N 1.006 121.048 120.400 -0.596 0.000 2.522 75 K HA 0.036 4.356 4.320 0.000 0.000 0.194 75 K C 1.571 178.028 176.600 -0.239 0.000 1.026 75 K CA -0.000 56.066 56.287 -0.368 0.000 1.119 75 K CB 0.092 32.330 32.500 -0.438 0.000 0.856 75 K HN 0.052 nan 8.250 nan 0.000 0.513 76 K N 1.751 122.130 120.400 -0.036 0.000 2.059 76 K HA -0.226 4.094 4.320 0.000 0.000 0.212 76 K C 1.145 177.836 176.600 0.152 0.000 1.050 76 K CA 1.995 58.375 56.287 0.154 0.000 0.927 76 K CB 0.117 32.709 32.500 0.154 0.000 0.714 76 K HN 0.168 nan 8.250 nan 0.000 0.447 77 D N -0.022 120.430 120.400 0.086 0.000 2.144 77 D HA -0.165 4.475 4.640 0.000 0.000 0.200 77 D C 1.792 178.174 176.300 0.136 0.000 0.978 77 D CA 0.845 54.905 54.000 0.099 0.000 0.833 77 D CB -0.071 40.761 40.800 0.054 0.000 0.961 77 D HN 0.439 nan 8.370 nan 0.000 0.470 78 E N 0.028 120.309 120.200 0.134 0.000 2.049 78 E HA -0.221 4.129 4.350 0.000 0.000 0.198 78 E C 1.939 178.732 176.600 0.321 0.000 1.007 78 E CA 1.062 57.582 56.400 0.200 0.000 0.809 78 E CB -0.007 29.813 29.700 0.200 0.000 0.749 78 E HN 0.227 nan 8.360 nan 0.000 0.450 79 Y N 0.454 120.798 120.300 0.072 0.000 2.224 79 Y HA -0.154 4.396 4.550 0.000 0.000 0.289 79 Y C 2.216 178.193 175.900 0.129 0.000 1.146 79 Y CA 0.761 58.886 58.100 0.041 0.000 1.182 79 Y CB -0.464 37.941 38.460 -0.093 0.000 0.983 79 Y HN 0.140 nan 8.280 nan 0.000 0.524 80 I N -0.085 120.677 120.570 0.320 0.000 2.202 80 I HA -0.322 3.848 4.170 0.000 0.000 0.242 80 I C 1.856 178.142 176.117 0.282 0.000 1.091 80 I CA 1.479 62.943 61.300 0.273 0.000 1.368 80 I CB -0.524 37.593 38.000 0.195 0.000 1.058 80 I HN 0.254 nan 8.210 nan 0.000 0.410 81 N N 1.026 119.862 118.700 0.228 0.000 2.069 81 N HA -0.204 4.536 4.740 0.000 0.000 0.191 81 N C 2.009 177.669 175.510 0.251 0.000 1.031 81 N CA 1.272 54.463 53.050 0.234 0.000 0.852 81 N CB -0.256 38.335 38.487 0.172 0.000 1.018 81 N HN 0.345 nan 8.380 nan 0.000 0.423 82 A N 1.104 124.046 122.820 0.203 0.000 1.883 82 A HA -0.200 4.120 4.320 0.000 0.000 0.217 82 A C 2.016 179.696 177.584 0.160 0.000 1.186 82 A CA 1.265 53.386 52.037 0.140 0.000 0.624 82 A CB -1.020 18.030 19.000 0.082 0.000 0.822 82 A HN 0.394 nan 8.150 nan 0.000 0.444 83 F N -0.958 119.049 119.950 0.095 0.000 2.171 83 F HA -0.175 4.352 4.527 0.000 0.000 0.300 83 F C 2.101 177.980 175.800 0.133 0.000 1.090 83 F CA 1.737 59.800 58.000 0.104 0.000 1.293 83 F CB -0.493 38.589 39.000 0.136 0.000 1.013 83 F HN 0.406 nan 8.300 nan 0.000 0.486 84 Y N 1.515 121.867 120.300 0.087 0.000 2.128 84 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 84 Y C 2.333 178.175 175.900 -0.096 0.000 1.154 84 Y CA 2.138 60.229 58.100 -0.015 0.000 1.149 84 Y CB -0.692 37.800 38.460 0.052 0.000 0.976 84 Y HN 0.061 nan 8.280 nan 0.000 0.505 85 E N 0.399 120.490 120.200 -0.181 0.000 2.077 85 E HA -0.192 4.158 4.350 0.000 0.000 0.193 85 E C 2.377 178.835 176.600 -0.236 0.000 0.989 85 E CA 1.527 57.773 56.400 -0.255 0.000 0.800 85 E CB -0.599 29.056 29.700 -0.075 0.000 0.746 85 E HN 0.543 nan 8.360 nan 0.000 0.452 86 L N -0.069 121.024 121.223 -0.217 0.000 2.056 86 L HA -0.118 4.222 4.340 0.000 0.000 0.207 86 L C 2.282 178.983 176.870 -0.282 0.000 1.078 86 L CA 1.020 55.729 54.840 -0.218 0.000 0.749 86 L CB -0.109 41.824 42.059 -0.210 0.000 0.901 86 L HN -0.068 nan 8.230 nan 0.000 0.433 87 R N -0.312 119.916 120.500 -0.453 0.000 2.393 87 R HA 0.039 4.380 4.340 0.000 0.000 0.244 87 R C 1.742 177.868 176.300 -0.289 0.000 0.920 87 R CA 0.182 56.033 56.100 -0.414 0.000 1.076 87 R CB -0.125 29.714 30.300 -0.768 0.000 1.119 87 R HN 0.120 nan 8.270 nan 0.000 0.524 88 K N -0.447 119.715 120.400 -0.398 0.000 2.032 88 K HA -0.179 4.141 4.320 0.000 0.000 0.209 88 K C 0.268 176.613 176.600 -0.425 0.000 1.048 88 K CA 1.691 57.632 56.287 -0.577 0.000 0.927 88 K CB -0.042 31.934 32.500 -0.872 0.000 0.712 88 K HN 0.341 nan 8.250 nan 0.000 0.441 89 H N -0.726 118.242 119.070 -0.170 0.000 2.567 89 H HA 0.134 4.690 4.556 0.000 0.000 0.294 89 H C -0.044 175.246 175.328 -0.063 0.000 1.050 89 H CA 0.132 56.122 56.048 -0.097 0.000 1.168 89 H CB 0.582 30.291 29.762 -0.089 0.000 1.422 89 H HN 0.011 nan 8.280 nan 0.000 0.562 90 K N -0.584 119.814 120.400 -0.004 0.000 2.564 90 K HA 0.298 4.618 4.320 0.000 0.000 0.205 90 K C 0.788 177.396 176.600 0.013 0.000 1.053 90 K CA 0.344 56.637 56.287 0.010 0.000 1.072 90 K CB 1.229 33.728 32.500 -0.000 0.000 0.822 90 K HN 0.290 nan 8.250 nan 0.000 0.497 91 G N 0.677 109.480 108.800 0.005 0.000 2.131 91 G HA2 -0.183 3.777 3.960 0.000 0.000 0.223 91 G HA3 -0.183 3.777 3.960 0.000 0.000 0.223 91 G C -0.256 174.673 174.900 0.048 0.000 0.990 91 G CA -0.487 44.628 45.100 0.025 0.000 0.671 91 G HN 0.134 nan 8.290 nan 0.000 0.521 92 I N 2.571 123.172 120.570 0.053 0.000 2.331 92 I HA 0.376 4.546 4.170 0.000 0.000 0.292 92 I C 1.391 177.633 176.117 0.208 0.000 0.998 92 I CA -0.061 61.312 61.300 0.121 0.000 1.267 92 I CB 0.585 38.654 38.000 0.114 0.000 1.386 92 I HN 0.325 nan 8.210 nan 0.000 0.476 93 T N 3.067 117.721 114.554 0.166 0.000 2.824 93 T HA 0.265 4.615 4.350 0.000 0.000 0.277 93 T C 1.090 175.803 174.700 0.020 0.000 0.975 93 T CA -0.620 61.553 62.100 0.122 0.000 0.966 93 T CB 1.282 70.169 68.868 0.032 0.000 1.054 93 T HN 0.385 nan 8.240 nan 0.000 0.533 94 L N 0.893 121.925 121.223 -0.318 0.000 2.141 94 L HA -0.010 4.330 4.340 0.000 0.000 0.209 94 L C 2.679 179.470 176.870 -0.132 0.000 1.094 94 L CA 1.710 56.275 54.840 -0.459 0.000 0.763 94 L CB -1.039 40.642 42.059 -0.629 0.000 0.908 94 L HN 0.853 nan 8.230 nan 0.000 0.437 95 E N -0.866 119.286 120.200 -0.080 0.000 2.072 95 E HA -0.231 4.120 4.350 0.000 0.000 0.190 95 E C 1.768 178.376 176.600 0.013 0.000 0.982 95 E CA 1.663 58.048 56.400 -0.026 0.000 0.803 95 E CB -1.041 28.644 29.700 -0.025 0.000 0.755 95 E HN 0.671 nan 8.360 nan 0.000 0.453 96 N N 1.637 120.359 118.700 0.037 0.000 2.061 96 N HA -0.162 4.578 4.740 0.000 0.000 0.193 96 N C 2.056 177.628 175.510 0.104 0.000 1.030 96 N CA 1.483 54.573 53.050 0.067 0.000 0.856 96 N CB -0.239 38.309 38.487 0.102 0.000 1.023 96 N HN 0.289 nan 8.380 nan 0.000 0.424 97 A N 1.169 124.097 122.820 0.181 0.000 1.940 97 A HA -0.106 4.214 4.320 0.000 0.000 0.219 97 A C 2.324 179.989 177.584 0.135 0.000 1.176 97 A CA 1.837 54.054 52.037 0.299 0.000 0.631 97 A CB -0.811 18.426 19.000 0.396 0.000 0.814 97 A HN 0.392 nan 8.150 nan 0.000 0.446 98 A N -0.568 122.300 122.820 0.079 0.000 1.898 98 A HA -0.105 4.215 4.320 0.000 0.000 0.216 98 A C 1.997 179.591 177.584 0.016 0.000 1.181 98 A CA 2.076 54.145 52.037 0.054 0.000 0.620 98 A CB -0.416 18.604 19.000 0.034 0.000 0.819 98 A HN 0.510 nan 8.150 nan 0.000 0.442 99 E N 0.315 120.511 120.200 -0.007 0.000 2.047 99 E HA -0.094 4.257 4.350 0.000 0.000 0.191 99 E C 1.692 178.229 176.600 -0.105 0.000 0.987 99 E CA 1.346 57.722 56.400 -0.040 0.000 0.799 99 E CB -0.387 29.294 29.700 -0.032 0.000 0.752 99 E HN 0.618 nan 8.360 nan 0.000 0.449 100 I N -0.173 120.300 120.570 -0.162 0.000 2.252 100 I HA -0.197 3.973 4.170 0.000 0.000 0.245 100 I C 1.950 177.805 176.117 -0.437 0.000 1.102 100 I CA 0.793 61.863 61.300 -0.382 0.000 1.385 100 I CB -0.161 37.565 38.000 -0.457 0.000 1.064 100 I HN 0.181 nan 8.210 nan 0.000 0.414 101 M N 0.618 120.051 119.600 -0.279 0.000 2.686 101 M HA -0.062 4.418 4.480 0.000 0.000 0.246 101 M C 2.060 178.435 176.300 0.125 0.000 1.096 101 M CA 0.893 56.142 55.300 -0.085 0.000 1.076 101 M CB -0.926 31.697 32.600 0.039 0.000 1.504 101 M HN 0.268 nan 8.290 nan 0.000 0.524 102 S N -2.428 113.283 115.700 0.018 0.000 2.548 102 S HA 0.042 4.513 4.470 0.000 0.000 0.215 102 S C 0.802 175.427 174.600 0.042 0.000 0.976 102 S CA -0.440 57.784 58.200 0.041 0.000 0.908 102 S CB -0.343 62.854 63.200 -0.006 0.000 0.781 102 S HN 0.517 nan 8.310 nan 0.000 0.519 103 D N 0.726 121.126 120.400 0.000 0.000 2.425 103 D HA 0.022 4.662 4.640 0.000 0.000 0.247 103 D C 0.610 177.060 176.300 0.250 0.000 1.147 103 D CA -0.148 53.869 54.000 0.028 0.000 0.879 103 D CB 0.412 41.206 40.800 -0.009 0.000 1.179 103 D HN 0.400 nan 8.370 nan 0.000 0.456 104 Y N 2.043 122.388 120.300 0.075 0.000 2.128 104 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 104 Y C 2.389 178.366 175.900 0.129 0.000 1.154 104 Y CA 0.312 58.460 58.100 0.080 0.000 1.149 104 Y CB -0.031 38.457 38.460 0.047 0.000 0.976 104 Y HN 0.295 nan 8.280 nan 0.000 0.505 105 V N -0.572 119.491 119.914 0.248 0.000 2.233 105 V HA -0.369 3.751 4.120 0.000 0.000 0.247 105 V C 1.862 178.026 176.094 0.117 0.000 1.050 105 V CA 2.017 64.375 62.300 0.097 0.000 1.010 105 V CB -1.162 30.602 31.823 -0.098 0.000 0.637 105 V HN 0.333 nan 8.190 nan 0.000 0.444 106 Y N -0.747 119.563 120.300 0.017 0.000 2.139 106 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 106 Y C 2.310 178.237 175.900 0.046 0.000 1.179 106 Y CA 2.330 60.423 58.100 -0.012 0.000 1.161 106 Y CB -0.760 37.640 38.460 -0.100 0.000 0.970 106 Y HN 0.217 nan 8.280 nan 0.000 0.511 107 F N -0.363 119.686 119.950 0.166 0.000 2.146 107 F HA -0.159 4.368 4.527 0.000 0.000 0.298 107 F C 2.337 178.193 175.800 0.092 0.000 1.096 107 F CA 1.185 59.278 58.000 0.154 0.000 1.275 107 F CB -0.453 38.651 39.000 0.172 0.000 1.008 107 F HN -0.015 nan 8.300 nan 0.000 0.480 108 A N -0.492 122.482 122.820 0.257 0.000 1.933 108 A HA -0.126 4.194 4.320 0.000 0.000 0.218 108 A C 2.249 179.825 177.584 -0.014 0.000 1.175 108 A CA 1.797 53.900 52.037 0.110 0.000 0.628 108 A CB -1.300 17.756 19.000 0.094 0.000 0.814 108 A HN 0.241 nan 8.150 nan 0.000 0.444 109 V N -0.638 119.251 119.914 -0.042 0.000 2.407 109 V HA -0.256 3.864 4.120 0.000 0.000 0.248 109 V C 2.534 178.543 176.094 -0.141 0.000 1.055 109 V CA 2.242 64.485 62.300 -0.094 0.000 1.049 109 V CB -0.588 31.155 31.823 -0.133 0.000 0.662 109 V HN 0.668 nan 8.190 nan 0.000 0.455 110 M N -0.898 118.576 119.600 -0.210 0.000 2.394 110 M HA -0.050 4.430 4.480 0.000 0.000 0.264 110 M C 1.886 177.863 176.300 -0.538 0.000 1.073 110 M CA 1.695 56.758 55.300 -0.394 0.000 1.111 110 M CB -0.475 31.773 32.600 -0.586 0.000 1.401 110 M HN 0.201 nan 8.290 nan 0.000 0.448 111 M N -0.878 118.497 119.600 -0.375 0.000 2.132 111 M HA -0.118 4.362 4.480 0.000 0.000 0.263 111 M C 2.171 178.406 176.300 -0.109 0.000 1.065 111 M CA 1.645 56.835 55.300 -0.183 0.000 1.122 111 M CB -0.704 31.884 32.600 -0.021 0.000 1.365 111 M HN 0.452 nan 8.290 nan 0.000 0.411 112 A N 0.631 123.393 122.820 -0.097 0.000 1.902 112 A HA -0.216 4.104 4.320 0.000 0.000 0.217 112 A C 2.075 179.615 177.584 -0.072 0.000 1.181 112 A CA 2.118 54.117 52.037 -0.063 0.000 0.623 112 A CB -0.570 18.397 19.000 -0.055 0.000 0.818 112 A HN 0.397 nan 8.150 nan 0.000 0.443 113 K N -0.004 120.330 120.400 -0.109 0.000 2.097 113 K HA 0.014 4.334 4.320 0.000 0.000 0.206 113 K C 1.296 177.842 176.600 -0.091 0.000 1.049 113 K CA 1.467 57.697 56.287 -0.096 0.000 0.933 113 K CB -0.389 32.044 32.500 -0.112 0.000 0.717 113 K HN 0.444 nan 8.250 nan 0.000 0.442 114 L N -1.157 119.991 121.223 -0.124 0.000 2.607 114 L HA 0.319 4.659 4.340 0.000 0.000 0.228 114 L C 1.153 178.019 176.870 -0.006 0.000 1.123 114 L CA 0.264 55.062 54.840 -0.070 0.000 0.890 114 L CB 0.306 42.302 42.059 -0.104 0.000 1.103 114 L HN 0.599 nan 8.230 nan 0.000 0.468 115 G N -0.226 108.569 108.800 -0.007 0.000 2.254 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 115 G C 0.914 175.836 174.900 0.037 0.000 1.003 115 G CA 0.182 45.292 45.100 0.016 0.000 0.622 115 G HN 0.332 nan 8.290 nan 0.000 0.507 116 E N 0.060 120.300 120.200 0.067 0.000 2.267 116 E HA 0.083 4.433 4.350 0.000 0.000 0.197 116 E C 0.998 177.630 176.600 0.055 0.000 0.998 116 E CA 1.447 57.902 56.400 0.093 0.000 0.830 116 E CB 0.121 29.919 29.700 0.164 0.000 0.751 116 E HN 0.532 nan 8.360 nan 0.000 0.491 117 V N 1.288 121.219 119.914 0.028 0.000 3.049 117 V HA 0.083 4.203 4.120 0.000 0.000 0.309 117 V C 0.183 176.277 176.094 0.000 0.000 1.148 117 V CA -0.664 61.643 62.300 0.013 0.000 0.990 117 V CB 2.511 34.338 31.823 0.007 0.000 1.039 117 V HN -0.125 nan 8.190 nan 0.000 0.430 118 D N 1.699 122.099 120.400 -0.001 0.000 2.327 118 D HA 0.303 4.943 4.640 0.000 0.000 0.205 118 D C 0.591 176.885 176.300 -0.010 0.000 0.989 118 D CA 1.288 55.285 54.000 -0.005 0.000 0.873 118 D CB 1.457 42.255 40.800 -0.004 0.000 0.955 118 D HN 0.764 nan 8.370 nan 0.000 0.515 119 G N -0.486 108.307 108.800 -0.012 0.000 2.441 119 G HA2 0.427 4.387 3.960 0.000 0.000 0.294 119 G HA3 0.427 4.387 3.960 0.000 0.000 0.294 119 G C -1.859 173.031 174.900 -0.016 0.000 1.393 119 G CA -0.506 44.585 45.100 -0.015 0.000 0.796 119 G HN -0.060 nan 8.290 nan 0.000 0.494 120 V N -0.595 119.307 119.914 -0.020 0.000 2.789 120 V HA 0.746 4.866 4.120 0.000 0.000 0.311 120 V C -0.516 175.566 176.094 -0.020 0.000 1.073 120 V CA -0.747 61.542 62.300 -0.019 0.000 0.921 120 V CB 1.939 33.745 31.823 -0.029 0.000 1.009 120 V HN 0.730 nan 8.190 nan 0.000 0.426 121 V N 2.645 122.552 119.914 -0.012 0.000 2.540 121 V HA 0.847 4.967 4.120 0.000 0.000 0.302 121 V C -0.135 175.959 176.094 0.000 0.000 1.035 121 V CA -0.048 62.246 62.300 -0.011 0.000 0.873 121 V CB 1.787 33.606 31.823 -0.006 0.000 0.992 121 V HN 0.980 nan 8.190 nan 0.000 0.428 122 S N 2.459 118.157 115.700 -0.003 0.000 2.672 122 S HA 0.780 5.250 4.470 0.000 0.000 0.271 122 S C 0.350 174.968 174.600 0.030 0.000 1.171 122 S CA 0.620 58.831 58.200 0.018 0.000 0.817 122 S CB 1.721 64.909 63.200 -0.020 0.000 1.150 122 S HN 2.047 nan 8.310 nan 0.000 0.478 123 G N 0.173 109.025 108.800 0.086 0.000 2.192 123 G HA2 -0.039 3.921 3.960 0.000 0.000 0.193 123 G HA3 -0.039 3.921 3.960 0.000 0.000 0.193 123 G C 0.946 175.903 174.900 0.095 0.000 0.999 123 G CA 0.617 45.777 45.100 0.100 0.000 0.659 123 G HN 1.390 nan 8.290 nan 0.000 0.503 124 A N -0.070 122.804 122.820 0.091 0.000 1.972 124 A HA 0.549 4.869 4.320 0.000 0.000 0.219 124 A C 2.084 179.695 177.584 0.045 0.000 1.169 124 A CA 2.289 54.362 52.037 0.061 0.000 0.635 124 A CB -0.166 18.867 19.000 0.055 0.000 0.810 124 A HN 1.883 nan 8.150 nan 0.000 0.446 125 A N -1.388 121.467 122.820 0.059 0.000 2.594 125 A HA 0.558 4.878 4.320 0.000 0.000 0.292 125 A C -0.223 177.194 177.584 -0.277 0.000 1.026 125 A CA -0.334 51.654 52.037 -0.082 0.000 0.983 125 A CB 0.089 19.020 19.000 -0.115 0.000 1.233 125 A HN 0.516 nan 8.150 nan 0.000 0.519 126 H N -0.577 118.504 119.070 0.018 0.000 3.012 126 H HA 0.488 5.044 4.556 0.000 0.000 0.367 126 H C 0.275 175.614 175.328 0.020 0.000 1.211 126 H CA -0.007 56.053 56.048 0.021 0.000 1.139 126 H CB 1.704 31.482 29.762 0.026 0.000 1.838 126 H HN 0.261 nan 8.280 nan 0.000 0.550 127 S N 0.503 116.296 115.700 0.155 0.000 2.576 127 S HA 0.005 4.476 4.470 0.000 0.000 0.272 127 S C 0.893 175.546 174.600 0.087 0.000 1.352 127 S CA 0.022 58.279 58.200 0.096 0.000 1.021 127 S CB 1.086 64.334 63.200 0.079 0.000 0.887 127 S HN 0.625 nan 8.310 nan 0.000 0.542 128 S N 1.914 117.649 115.700 0.059 0.000 2.368 128 S HA -0.122 4.348 4.470 0.000 0.000 0.225 128 S C 2.323 176.941 174.600 0.031 0.000 1.030 128 S CA 1.386 59.609 58.200 0.038 0.000 0.999 128 S CB -0.848 62.372 63.200 0.033 0.000 0.844 128 S HN 0.950 nan 8.310 nan 0.000 0.459 129 S N 2.033 117.757 115.700 0.041 0.000 2.399 129 S HA -0.149 4.321 4.470 0.000 0.000 0.231 129 S C 1.304 175.927 174.600 0.038 0.000 1.022 129 S CA 1.258 59.481 58.200 0.038 0.000 0.983 129 S CB -0.539 62.689 63.200 0.046 0.000 0.803 129 S HN 0.320 nan 8.310 nan 0.000 0.480 130 D N 1.562 121.995 120.400 0.055 0.000 2.178 130 D HA -0.002 4.638 4.640 0.000 0.000 0.202 130 D C 1.960 178.250 176.300 -0.017 0.000 0.974 130 D CA 1.371 55.408 54.000 0.062 0.000 0.841 130 D CB -0.594 40.282 40.800 0.127 0.000 0.953 130 D HN 0.447 nan 8.370 nan 0.000 0.478 131 T N 0.651 115.185 114.554 -0.033 0.000 2.857 131 T HA -0.078 4.272 4.350 0.000 0.000 0.266 131 T C 1.852 176.495 174.700 -0.094 0.000 1.048 131 T CA 0.363 62.409 62.100 -0.089 0.000 1.139 131 T CB -0.068 68.771 68.868 -0.048 0.000 0.874 131 T HN 0.051 nan 8.240 nan 0.000 0.455 132 L N 1.278 122.469 121.223 -0.054 0.000 2.131 132 L HA 0.225 4.566 4.340 0.000 0.000 0.206 132 L C 2.449 179.282 176.870 -0.062 0.000 1.087 132 L CA 1.479 56.290 54.840 -0.048 0.000 0.767 132 L CB -0.460 41.590 42.059 -0.015 0.000 0.917 132 L HN 0.016 nan 8.230 nan 0.000 0.441 133 R N 0.160 120.629 120.500 -0.051 0.000 2.094 133 R HA -0.135 4.205 4.340 0.000 0.000 0.239 133 R C -0.624 175.602 176.300 -0.123 0.000 1.137 133 R CA 2.209 58.291 56.100 -0.029 0.000 0.943 133 R CB -1.519 28.813 30.300 0.053 0.000 0.850 133 R HN 0.303 nan 8.270 nan 0.000 0.433 134 P HA -0.067 nan 4.420 nan 0.000 0.217 134 P C 0.748 177.901 177.300 -0.245 0.000 1.150 134 P CA 1.934 64.681 63.100 -0.588 0.000 0.832 134 P CB -0.107 31.003 31.700 -0.982 0.000 0.787 135 A N -0.417 122.297 122.820 -0.176 0.000 1.858 135 A HA -0.148 4.173 4.320 0.000 0.000 0.216 135 A C 2.381 179.932 177.584 -0.056 0.000 1.190 135 A CA 1.889 53.867 52.037 -0.099 0.000 0.617 135 A CB -1.692 17.261 19.000 -0.078 0.000 0.827 135 A HN 0.035 nan 8.150 nan 0.000 0.443 136 V N 0.170 120.059 119.914 -0.041 0.000 2.407 136 V HA -0.286 3.834 4.120 0.000 0.000 0.248 136 V C 2.604 178.697 176.094 -0.003 0.000 1.055 136 V CA 2.236 64.528 62.300 -0.013 0.000 1.049 136 V CB -0.804 31.019 31.823 0.000 0.000 0.662 136 V HN 0.644 nan 8.190 nan 0.000 0.455 137 Q N -1.065 118.740 119.800 0.009 0.000 2.212 137 Q HA 0.055 4.395 4.340 0.000 0.000 0.199 137 Q C 2.040 178.060 176.000 0.034 0.000 0.950 137 Q CA 1.246 57.074 55.803 0.041 0.000 0.863 137 Q CB 0.177 28.995 28.738 0.134 0.000 0.944 137 Q HN 0.590 nan 8.270 nan 0.000 0.465 138 I N -1.221 119.366 120.570 0.029 0.000 3.132 138 I HA -0.081 4.089 4.170 0.000 0.000 0.255 138 I C 1.920 178.030 176.117 -0.012 0.000 1.118 138 I CA 0.294 61.615 61.300 0.035 0.000 1.463 138 I CB 0.196 38.229 38.000 0.055 0.000 1.356 138 I HN -0.102 nan 8.210 nan 0.000 0.463 139 V N 0.528 120.425 119.914 -0.030 0.000 2.649 139 V HA -0.033 4.087 4.120 0.000 0.000 0.248 139 V C 0.709 176.789 176.094 -0.023 0.000 1.054 139 V CA 0.695 62.975 62.300 -0.034 0.000 1.073 139 V CB -0.673 31.125 31.823 -0.042 0.000 0.699 139 V HN 0.426 nan 8.190 nan 0.000 0.463 140 K N -0.411 119.978 120.400 -0.019 0.000 1.016 140 K HA -0.198 4.122 4.320 0.000 0.000 0.786 140 K C 0.379 176.975 176.600 -0.006 0.000 1.947 140 K CA 0.897 57.177 56.287 -0.012 0.000 1.330 140 K CB -1.517 30.975 32.500 -0.013 0.000 2.468 140 K HN 0.532 nan 8.250 nan 0.000 0.366 141 T N -1.506 113.047 114.554 -0.001 0.000 2.788 141 T HA 0.556 4.906 4.350 0.000 0.000 0.287 141 T C 0.732 175.433 174.700 0.002 0.000 1.007 141 T CA -0.320 61.783 62.100 0.005 0.000 1.005 141 T CB 1.333 70.206 68.868 0.008 0.000 1.012 141 T HN 0.730 nan 8.240 nan 0.000 0.530 142 A N 1.868 124.692 122.820 0.007 0.000 2.495 142 A HA 0.392 4.712 4.320 0.000 0.000 0.260 142 A C 1.688 179.274 177.584 0.003 0.000 1.608 142 A CA 0.005 52.045 52.037 0.005 0.000 0.834 142 A CB -0.290 18.716 19.000 0.010 0.000 1.526 142 A HN 1.102 nan 8.150 nan 0.000 0.578 143 K N -1.011 119.390 120.400 0.002 0.000 2.101 143 K HA -0.201 4.119 4.320 0.000 0.000 0.232 143 K C 1.223 177.823 176.600 0.001 0.000 0.906 143 K CA 1.971 58.258 56.287 0.001 0.000 1.044 143 K CB -1.087 31.414 32.500 0.002 0.000 0.641 143 K HN 0.696 nan 8.250 nan 0.000 0.636 144 G N 0.227 109.028 108.800 0.003 0.000 3.393 144 G HA2 0.421 4.381 3.960 0.000 0.000 0.255 144 G HA3 0.421 4.381 3.960 0.000 0.000 0.255 144 G C 0.006 174.910 174.900 0.006 0.000 1.097 144 G CA 0.029 45.130 45.100 0.003 0.000 0.780 144 G HN 0.711 nan 8.290 nan 0.000 0.540 145 A N 0.174 122.999 122.820 0.009 0.000 2.477 145 A HA 0.616 4.936 4.320 0.000 0.000 0.246 145 A C 1.296 178.887 177.584 0.013 0.000 1.078 145 A CA 0.526 52.572 52.037 0.014 0.000 0.770 145 A CB 0.843 19.855 19.000 0.019 0.000 1.011 145 A HN 0.779 nan 8.150 nan 0.000 0.494 146 A N 1.949 124.779 122.820 0.016 0.000 2.343 146 A HA 0.506 4.827 4.320 0.000 0.000 0.223 146 A C 0.161 177.756 177.584 0.019 0.000 1.214 146 A CA 0.808 52.853 52.037 0.014 0.000 0.900 146 A CB -0.192 18.815 19.000 0.012 0.000 0.942 146 A HN 1.552 nan 8.150 nan 0.000 0.507 147 L N -4.894 116.345 121.223 0.026 0.000 2.622 147 L HA 0.888 5.228 4.340 0.000 0.000 0.258 147 L C -0.357 176.537 176.870 0.041 0.000 0.996 147 L CA -1.496 53.363 54.840 0.032 0.000 0.858 147 L CB 0.598 42.679 42.059 0.037 0.000 1.449 147 L HN 0.099 nan 8.230 nan 0.000 0.411 148 A N 0.862 123.706 122.820 0.040 0.000 2.322 148 A HA 0.922 5.242 4.320 0.000 0.000 0.269 148 A C 0.285 177.909 177.584 0.066 0.000 1.094 148 A CA 0.531 52.597 52.037 0.049 0.000 0.807 148 A CB 0.212 19.232 19.000 0.032 0.000 1.047 148 A HN 1.665 nan 8.150 nan 0.000 0.487 149 S N -0.481 115.273 115.700 0.090 0.000 2.615 149 S HA 0.811 5.281 4.470 0.000 0.000 0.269 149 S C -0.651 174.029 174.600 0.133 0.000 1.161 149 S CA -0.171 58.097 58.200 0.114 0.000 0.817 149 S CB 1.130 64.413 63.200 0.140 0.000 1.131 149 S HN 2.186 nan 8.310 nan 0.000 0.467 150 A N 0.818 123.715 122.820 0.129 0.000 2.355 150 A HA 0.962 5.282 4.320 0.000 0.000 0.324 150 A C -0.741 176.944 177.584 0.168 0.000 1.117 150 A CA -0.880 51.173 52.037 0.026 0.000 0.785 150 A CB 0.586 19.563 19.000 -0.038 0.000 1.254 150 A HN 1.716 nan 8.150 nan 0.000 0.453 151 F N -1.024 118.910 119.950 -0.027 0.000 2.664 151 F HA 0.913 5.440 4.527 0.000 0.000 0.317 151 F C -1.718 174.036 175.800 -0.077 0.000 1.108 151 F CA -1.857 56.203 58.000 0.101 0.000 0.957 151 F CB 1.103 40.182 39.000 0.132 0.000 1.365 151 F HN 0.356 nan 8.300 nan 0.000 0.475 152 F N 1.485 121.585 119.950 0.248 0.000 2.565 152 F HA 0.649 5.176 4.527 0.000 0.000 0.313 152 F C -0.789 175.119 175.800 0.179 0.000 1.091 152 F CA -0.918 57.090 58.000 0.015 0.000 0.915 152 F CB 2.034 40.867 39.000 -0.279 0.000 1.208 152 F HN 0.285 nan 8.300 nan 0.000 0.453 153 I N 3.910 124.644 120.570 0.273 0.000 2.331 153 I HA 0.350 4.520 4.170 0.000 0.000 0.292 153 I C -0.432 175.729 176.117 0.074 0.000 0.998 153 I CA -0.202 61.163 61.300 0.108 0.000 1.267 153 I CB 0.765 38.602 38.000 -0.271 0.000 1.386 153 I HN 0.324 nan 8.210 nan 0.000 0.476 154 I N 5.299 125.864 120.570 -0.008 0.000 2.447 154 I HA 0.301 4.471 4.170 0.000 0.000 0.287 154 I C -0.536 175.626 176.117 0.074 0.000 1.023 154 I CA -0.340 60.908 61.300 -0.087 0.000 1.083 154 I CB 1.647 39.369 38.000 -0.463 0.000 1.245 154 I HN 0.407 nan 8.210 nan 0.000 0.434 155 S N 5.450 121.196 115.700 0.076 0.000 2.532 155 S HA 0.370 4.840 4.470 0.000 0.000 0.318 155 S C -0.148 174.525 174.600 0.120 0.000 1.083 155 S CA -0.536 57.744 58.200 0.133 0.000 1.131 155 S CB 1.178 64.470 63.200 0.153 0.000 0.973 155 S HN 0.284 nan 8.310 nan 0.000 0.468 156 V N 6.036 126.062 119.914 0.187 0.000 2.555 156 V HA 0.147 4.267 4.120 0.000 0.000 0.286 156 V C -1.378 174.792 176.094 0.126 0.000 1.044 156 V CA -1.435 60.961 62.300 0.159 0.000 1.026 156 V CB 0.464 32.432 31.823 0.241 0.000 0.981 156 V HN 0.548 nan 8.190 nan 0.000 0.480 157 P HA -0.132 nan 4.420 nan 0.000 0.207 157 P C 0.165 177.501 177.300 0.061 0.000 0.938 157 P CA 1.015 64.155 63.100 0.067 0.000 0.948 157 P CB 0.076 31.807 31.700 0.051 0.000 0.643 158 D N -0.909 119.521 120.400 0.050 0.000 2.713 158 D HA 0.144 4.784 4.640 0.000 0.000 0.229 158 D C -0.625 175.687 176.300 0.019 0.000 1.136 158 D CA 0.057 54.074 54.000 0.029 0.000 1.010 158 D CB -1.169 39.643 40.800 0.021 0.000 1.084 158 D HN -0.014 nan 8.370 nan 0.000 0.495 159 C N 1.699 121.017 119.300 0.030 0.000 2.298 159 C HA 0.186 4.646 4.460 0.000 0.000 0.323 159 C C 1.687 176.634 174.990 -0.073 0.000 1.284 159 C CA -0.635 58.396 59.018 0.022 0.000 1.577 159 C CB 0.132 27.979 27.740 0.179 0.000 2.249 159 C HN 0.554 nan 8.230 nan 0.000 0.497 160 E N 3.276 123.312 120.200 -0.274 0.000 2.285 160 E HA -0.059 4.291 4.350 0.000 0.000 0.194 160 E C -0.306 176.142 176.600 -0.253 0.000 0.997 160 E CA 0.683 56.897 56.400 -0.311 0.000 0.845 160 E CB 0.026 29.474 29.700 -0.421 0.000 0.782 160 E HN 0.820 nan 8.360 nan 0.000 0.491 161 Y N 1.027 121.400 120.300 0.121 0.000 2.340 161 Y HA 0.411 4.961 4.550 0.000 0.000 0.327 161 Y C 1.650 177.503 175.900 -0.078 0.000 1.321 161 Y CA -0.094 58.085 58.100 0.132 0.000 1.433 161 Y CB 0.413 39.072 38.460 0.332 0.000 1.373 161 Y HN 0.149 nan 8.280 nan 0.000 0.538 162 G N 0.190 108.939 108.800 -0.085 0.000 2.598 162 G HA2 -0.310 3.650 3.960 0.000 0.000 0.269 162 G HA3 -0.310 3.650 3.960 0.000 0.000 0.269 162 G C -0.211 174.486 174.900 -0.338 0.000 1.289 162 G CA -0.059 44.624 45.100 -0.695 0.000 0.926 162 G HN 0.751 nan 8.290 nan 0.000 0.567 163 S N 1.318 116.828 115.700 -0.316 0.000 2.955 163 S HA 0.437 4.907 4.470 0.000 0.000 0.294 163 S C 0.470 175.024 174.600 -0.076 0.000 1.198 163 S CA 0.816 58.970 58.200 -0.076 0.000 1.008 163 S CB -0.689 62.581 63.200 0.118 0.000 1.279 163 S HN 0.740 nan 8.310 nan 0.000 0.508 164 D N 3.186 123.548 120.400 -0.062 0.000 2.689 164 D HA -0.190 4.450 4.640 0.000 0.000 0.237 164 D C 0.964 177.250 176.300 -0.023 0.000 1.148 164 D CA 1.368 55.349 54.000 -0.031 0.000 0.656 164 D CB -1.469 39.328 40.800 -0.005 0.000 1.050 164 D HN 1.100 nan 8.370 nan 0.000 0.426 165 G N -1.013 107.751 108.800 -0.061 0.000 2.162 165 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 165 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 165 G C 0.410 175.354 174.900 0.072 0.000 0.976 165 G CA 0.708 45.842 45.100 0.056 0.000 0.655 165 G HN 0.506 nan 8.290 nan 0.000 0.533 166 T N 0.470 114.952 114.554 -0.121 0.000 2.794 166 T HA 0.716 5.066 4.350 0.000 0.000 0.280 166 T C -0.557 174.043 174.700 -0.167 0.000 0.987 166 T CA -0.149 61.946 62.100 -0.008 0.000 0.993 166 T CB 1.167 70.037 68.868 0.003 0.000 0.939 166 T HN 0.245 nan 8.240 nan 0.000 0.449 167 F N 1.484 121.482 119.950 0.081 0.000 2.664 167 F HA 0.745 5.272 4.527 0.000 0.000 0.329 167 F C -0.389 175.511 175.800 0.166 0.000 1.090 167 F CA -1.439 56.605 58.000 0.073 0.000 0.978 167 F CB 1.324 40.270 39.000 -0.090 0.000 1.378 167 F HN 0.322 nan 8.300 nan 0.000 0.495 168 L N 0.974 122.466 121.223 0.448 0.000 2.386 168 L HA 0.676 5.016 4.340 0.000 0.000 0.271 168 L C -1.901 175.344 176.870 0.624 0.000 0.993 168 L CA -0.494 54.615 54.840 0.449 0.000 0.819 168 L CB 1.437 43.713 42.059 0.361 0.000 1.294 168 L HN 0.383 nan 8.230 nan 0.000 0.414 169 F N 2.900 123.047 119.950 0.329 0.000 2.469 169 F HA 0.531 5.058 4.527 0.000 0.000 0.332 169 F C 0.662 176.764 175.800 0.502 0.000 1.103 169 F CA -1.228 57.051 58.000 0.465 0.000 0.979 169 F CB 1.970 41.279 39.000 0.515 0.000 1.137 169 F HN 0.530 nan 8.300 nan 0.000 0.463 170 A N 2.986 126.179 122.820 0.623 0.000 2.906 170 A HA 0.247 4.567 4.320 0.000 0.000 0.289 170 A C 0.179 178.048 177.584 0.476 0.000 1.675 170 A CA 0.017 52.318 52.037 0.441 0.000 1.372 170 A CB -1.111 18.032 19.000 0.239 0.000 1.091 170 A HN 0.760 nan 8.150 nan 0.000 0.579 171 D N 1.072 121.724 120.400 0.420 0.000 3.620 171 D HA -0.128 4.512 4.640 0.000 0.000 0.237 171 D C 0.372 176.876 176.300 0.339 0.000 1.111 171 D CA 1.252 55.455 54.000 0.338 0.000 1.070 171 D CB -0.766 40.178 40.800 0.241 0.000 0.891 171 D HN 0.446 nan 8.370 nan 0.000 0.412 172 S N 0.866 116.804 115.700 0.396 0.000 2.554 172 S HA 0.386 4.856 4.470 0.000 0.000 0.226 172 S C 1.236 176.064 174.600 0.380 0.000 0.980 172 S CA 0.220 58.614 58.200 0.322 0.000 0.939 172 S CB 1.389 64.768 63.200 0.298 0.000 0.832 172 S HN 0.589 nan 8.310 nan 0.000 0.486 173 G N 0.645 109.644 108.800 0.331 0.000 5.129 173 G HA2 0.491 4.451 3.960 0.000 0.000 0.253 173 G HA3 0.491 4.451 3.960 0.000 0.000 0.253 173 G C -0.144 174.839 174.900 0.138 0.000 0.912 173 G CA -0.055 45.199 45.100 0.257 0.000 0.729 173 G HN 0.302 nan 8.290 nan 0.000 0.373 174 M N -0.997 118.676 119.600 0.123 0.000 1.544 174 M HA 0.234 4.714 4.480 0.000 0.000 0.170 174 M C -0.785 175.564 176.300 0.082 0.000 1.604 174 M CA 0.243 55.594 55.300 0.085 0.000 0.710 174 M CB 0.279 32.918 32.600 0.065 0.000 1.642 174 M HN -0.179 nan 8.290 nan 0.000 0.637 175 V N 3.568 123.536 119.914 0.090 0.000 2.420 175 V HA -0.030 4.090 4.120 0.000 0.000 0.274 175 V C 0.685 176.828 176.094 0.083 0.000 1.003 175 V CA 0.743 63.092 62.300 0.082 0.000 1.092 175 V CB -0.019 31.855 31.823 0.087 0.000 1.002 175 V HN 0.557 nan 8.190 nan 0.000 0.473 176 E N 3.697 123.937 120.200 0.067 0.000 2.028 176 E HA 0.025 4.375 4.350 0.000 0.000 0.190 176 E C 0.594 177.229 176.600 0.058 0.000 0.984 176 E CA 1.034 57.471 56.400 0.061 0.000 0.800 176 E CB 0.120 29.849 29.700 0.050 0.000 0.758 176 E HN 0.641 nan 8.360 nan 0.000 0.448 177 M N 1.881 121.512 119.600 0.052 0.000 2.488 177 M HA 0.282 4.762 4.480 0.000 0.000 0.204 177 M C -2.497 173.832 176.300 0.048 0.000 0.969 177 M CA -1.628 53.701 55.300 0.048 0.000 0.720 177 M CB 1.524 34.147 32.600 0.038 0.000 1.427 177 M HN -0.115 nan 8.290 nan 0.000 0.427 178 P HA 0.148 nan 4.420 nan 0.000 0.271 178 P C -0.031 177.294 177.300 0.043 0.000 1.218 178 P CA 0.015 63.147 63.100 0.053 0.000 0.780 178 P CB 0.778 32.518 31.700 0.066 0.000 0.901 179 S N 0.811 116.532 115.700 0.035 0.000 2.641 179 S HA 0.105 4.575 4.470 0.000 0.000 0.261 179 S C 1.442 176.057 174.600 0.025 0.000 1.257 179 S CA -0.582 57.634 58.200 0.027 0.000 0.983 179 S CB -0.007 63.206 63.200 0.022 0.000 0.990 179 S HN 0.184 nan 8.310 nan 0.000 0.572 180 V N 1.492 121.417 119.914 0.018 0.000 2.332 180 V HA -0.162 3.958 4.120 0.000 0.000 0.248 180 V C 2.658 178.760 176.094 0.012 0.000 1.055 180 V CA 2.463 64.771 62.300 0.013 0.000 1.038 180 V CB -1.361 30.467 31.823 0.007 0.000 0.651 180 V HN 0.853 nan 8.190 nan 0.000 0.450 181 E N 0.019 120.227 120.200 0.013 0.000 2.051 181 E HA -0.187 4.163 4.350 0.000 0.000 0.192 181 E C 2.010 178.621 176.600 0.018 0.000 0.991 181 E CA 1.414 57.822 56.400 0.012 0.000 0.799 181 E CB -0.435 29.271 29.700 0.011 0.000 0.748 181 E HN 0.563 nan 8.360 nan 0.000 0.449 182 D N -0.011 120.404 120.400 0.025 0.000 2.133 182 D HA -0.147 4.493 4.640 0.000 0.000 0.195 182 D C 1.974 178.297 176.300 0.039 0.000 0.997 182 D CA 1.132 55.152 54.000 0.034 0.000 0.840 182 D CB -0.229 40.595 40.800 0.041 0.000 0.947 182 D HN 0.058 nan 8.370 nan 0.000 0.452 183 V N 1.342 121.278 119.914 0.036 0.000 2.453 183 V HA -0.170 3.950 4.120 0.000 0.000 0.247 183 V C 2.545 178.652 176.094 0.021 0.000 1.048 183 V CA 1.502 63.824 62.300 0.037 0.000 1.049 183 V CB -0.727 31.114 31.823 0.031 0.000 0.672 183 V HN 0.164 nan 8.190 nan 0.000 0.457 184 A N 0.691 123.518 122.820 0.013 0.000 1.883 184 A HA -0.244 4.076 4.320 0.000 0.000 0.217 184 A C 2.110 179.700 177.584 0.009 0.000 1.186 184 A CA 2.138 54.178 52.037 0.005 0.000 0.624 184 A CB -0.691 18.310 19.000 0.002 0.000 0.822 184 A HN 0.574 nan 8.150 nan 0.000 0.444 185 N N -0.048 118.661 118.700 0.016 0.000 2.166 185 N HA -0.089 4.651 4.740 0.000 0.000 0.186 185 N C 1.661 177.187 175.510 0.027 0.000 1.019 185 N CA 1.476 54.537 53.050 0.019 0.000 0.856 185 N CB -0.426 38.074 38.487 0.022 0.000 0.993 185 N HN 0.562 nan 8.380 nan 0.000 0.426 186 I N 1.168 121.761 120.570 0.038 0.000 2.286 186 I HA -0.222 3.948 4.170 0.000 0.000 0.248 186 I C 2.276 178.417 176.117 0.039 0.000 1.115 186 I CA 0.820 62.154 61.300 0.055 0.000 1.392 186 I CB -0.162 37.888 38.000 0.082 0.000 1.065 186 I HN 0.060 nan 8.210 nan 0.000 0.418 187 A N 0.103 122.935 122.820 0.021 0.000 1.898 187 A HA -0.131 4.189 4.320 0.000 0.000 0.216 187 A C 2.423 180.005 177.584 -0.004 0.000 1.181 187 A CA 1.606 53.644 52.037 0.001 0.000 0.620 187 A CB -0.837 18.155 19.000 -0.014 0.000 0.819 187 A HN 0.222 nan 8.150 nan 0.000 0.442 188 V N -0.367 119.548 119.914 0.000 0.000 2.270 188 V HA -0.215 3.905 4.120 0.000 0.000 0.245 188 V C 2.381 178.474 176.094 -0.000 0.000 1.043 188 V CA 1.945 64.244 62.300 -0.002 0.000 1.014 188 V CB -0.631 31.192 31.823 0.001 0.000 0.645 188 V HN 0.596 nan 8.190 nan 0.000 0.447 189 I N 0.075 120.648 120.570 0.005 0.000 2.264 189 I HA -0.226 3.944 4.170 0.000 0.000 0.248 189 I C 2.497 178.602 176.117 -0.021 0.000 1.111 189 I CA 1.767 63.068 61.300 0.002 0.000 1.382 189 I CB -0.287 37.724 38.000 0.019 0.000 1.060 189 I HN 0.224 nan 8.210 nan 0.000 0.418 190 S N 0.686 116.373 115.700 -0.021 0.000 2.368 190 S HA -0.161 4.309 4.470 0.000 0.000 0.225 190 S C 2.207 176.791 174.600 -0.027 0.000 1.030 190 S CA 1.169 59.335 58.200 -0.057 0.000 0.999 190 S CB -0.685 62.509 63.200 -0.010 0.000 0.844 190 S HN 0.680 nan 8.310 nan 0.000 0.459 191 A N 1.807 124.623 122.820 -0.007 0.000 1.908 191 A HA -0.182 4.138 4.320 0.000 0.000 0.218 191 A C 2.034 179.657 177.584 0.064 0.000 1.181 191 A CA 1.693 53.741 52.037 0.019 0.000 0.627 191 A CB -0.451 18.547 19.000 -0.003 0.000 0.818 191 A HN 0.495 nan 8.150 nan 0.000 0.445 192 K N -1.042 119.371 120.400 0.022 0.000 2.155 192 K HA -0.043 4.277 4.320 0.000 0.000 0.203 192 K C 1.995 178.592 176.600 -0.005 0.000 1.052 192 K CA 1.556 57.853 56.287 0.016 0.000 0.948 192 K CB -0.267 32.235 32.500 0.003 0.000 0.728 192 K HN 0.454 nan 8.250 nan 0.000 0.448 193 T N 0.947 115.468 114.554 -0.056 0.000 2.812 193 T HA -0.100 4.250 4.350 0.000 0.000 0.264 193 T C 1.416 176.055 174.700 -0.102 0.000 1.042 193 T CA 0.864 62.876 62.100 -0.147 0.000 1.140 193 T CB -0.284 68.335 68.868 -0.415 0.000 0.870 193 T HN 0.183 nan 8.240 nan 0.000 0.445 194 F N 2.023 121.865 119.950 -0.180 0.000 2.126 194 F HA -0.113 4.414 4.527 0.000 0.000 0.299 194 F C 2.422 178.191 175.800 -0.052 0.000 1.096 194 F CA 1.727 59.662 58.000 -0.108 0.000 1.255 194 F CB -0.182 38.770 39.000 -0.081 0.000 0.997 194 F HN 0.157 nan 8.300 nan 0.000 0.479 195 E N 0.026 120.300 120.200 0.125 0.000 2.077 195 E HA -0.259 4.091 4.350 0.000 0.000 0.193 195 E C 2.164 178.710 176.600 -0.089 0.000 0.989 195 E CA 1.411 57.831 56.400 0.034 0.000 0.800 195 E CB -0.341 29.413 29.700 0.089 0.000 0.746 195 E HN 0.465 nan 8.360 nan 0.000 0.452 196 L N 0.390 121.573 121.223 -0.067 0.000 2.027 196 L HA -0.098 4.242 4.340 0.000 0.000 0.206 196 L C 1.983 178.807 176.870 -0.077 0.000 1.074 196 L CA 1.583 56.389 54.840 -0.058 0.000 0.745 196 L CB -0.180 41.861 42.059 -0.031 0.000 0.898 196 L HN 0.193 nan 8.230 nan 0.000 0.433 197 L N -1.951 119.216 121.223 -0.092 0.000 2.202 197 L HA 0.001 4.341 4.340 0.000 0.000 0.205 197 L C 2.108 178.958 176.870 -0.034 0.000 1.083 197 L CA 0.372 55.208 54.840 -0.007 0.000 0.790 197 L CB -0.279 41.854 42.059 0.123 0.000 0.942 197 L HN 0.034 nan 8.230 nan 0.000 0.452 198 V N -1.593 118.129 119.914 -0.320 0.000 3.052 198 V HA -0.008 4.112 4.120 0.000 0.000 0.254 198 V C 0.560 176.472 176.094 -0.305 0.000 1.100 198 V CA 0.211 62.263 62.300 -0.414 0.000 1.112 198 V CB -0.512 30.675 31.823 -1.059 0.000 0.738 198 V HN 0.544 nan 8.190 nan 0.000 0.469 199 Q N 0.834 120.471 119.800 -0.272 0.000 2.457 199 Q HA -0.195 4.146 4.340 0.000 0.000 0.333 199 Q C -0.580 175.362 176.000 -0.095 0.000 1.448 199 Q CA 0.875 56.596 55.803 -0.136 0.000 0.891 199 Q CB -1.044 27.644 28.738 -0.084 0.000 1.142 199 Q HN 0.655 nan 8.270 nan 0.000 0.375 200 D N -1.340 119.018 120.400 -0.070 0.000 2.653 200 D HA 0.322 4.962 4.640 0.000 0.000 0.258 200 D C -0.903 175.541 176.300 0.240 0.000 1.252 200 D CA -0.574 53.476 54.000 0.083 0.000 0.777 200 D CB 1.808 42.680 40.800 0.119 0.000 1.339 200 D HN -0.047 nan 8.370 nan 0.000 0.422 201 V N 3.469 123.493 119.914 0.183 0.000 2.446 201 V HA 0.264 4.384 4.120 0.000 0.000 0.276 201 V C -1.741 174.447 176.094 0.157 0.000 1.030 201 V CA -0.745 61.640 62.300 0.143 0.000 1.033 201 V CB 0.588 32.450 31.823 0.065 0.000 0.993 201 V HN 0.373 nan 8.190 nan 0.000 0.477 202 P HA 0.279 nan 4.420 nan 0.000 0.271 202 P C -0.825 176.376 177.300 -0.165 0.000 1.216 202 P CA -0.551 62.453 63.100 -0.161 0.000 0.771 202 P CB 0.912 32.599 31.700 -0.023 0.000 0.864 203 K N 2.440 122.684 120.400 -0.260 0.000 2.616 203 K HA 0.352 4.672 4.320 0.000 0.000 0.241 203 K C -1.011 175.506 176.600 -0.139 0.000 0.961 203 K CA -0.637 55.564 56.287 -0.143 0.000 0.942 203 K CB 1.105 33.544 32.500 -0.101 0.000 1.153 203 K HN 0.132 nan 8.250 nan 0.000 0.452 204 V N 2.423 122.276 119.914 -0.101 0.000 2.406 204 V HA 0.648 4.768 4.120 0.000 0.000 0.272 204 V C -0.031 176.030 176.094 -0.055 0.000 1.043 204 V CA -0.988 61.264 62.300 -0.080 0.000 0.915 204 V CB 1.310 33.089 31.823 -0.073 0.000 0.988 204 V HN 0.754 nan 8.190 nan 0.000 0.466 205 A N 7.092 129.890 122.820 -0.038 0.000 2.271 205 A HA 0.769 5.089 4.320 0.000 0.000 0.317 205 A C -0.146 177.348 177.584 -0.150 0.000 1.245 205 A CA -0.659 51.327 52.037 -0.084 0.000 0.857 205 A CB 0.656 19.606 19.000 -0.084 0.000 1.175 205 A HN 0.698 nan 8.150 nan 0.000 0.512 206 M N 4.502 124.015 119.600 -0.145 0.000 2.261 206 M HA 0.236 4.716 4.480 0.000 0.000 0.349 206 M C -0.316 175.865 176.300 -0.197 0.000 1.305 206 M CA 0.196 55.401 55.300 -0.157 0.000 1.240 206 M CB -0.676 31.861 32.600 -0.105 0.000 1.394 206 M HN 0.536 nan 8.290 nan 0.000 0.438 207 L N 1.452 122.503 121.223 -0.286 0.000 2.467 207 L HA 0.341 4.681 4.340 0.000 0.000 0.270 207 L C 0.860 177.623 176.870 -0.178 0.000 1.205 207 L CA 0.252 54.910 54.840 -0.302 0.000 0.828 207 L CB 0.798 42.577 42.059 -0.466 0.000 1.101 207 L HN 0.807 nan 8.230 nan 0.000 0.479 208 S N -0.414 115.190 115.700 -0.161 0.000 2.661 208 S HA 0.286 4.756 4.470 0.000 0.000 0.268 208 S C -0.123 174.433 174.600 -0.075 0.000 1.162 208 S CA -0.605 57.521 58.200 -0.123 0.000 0.817 208 S CB 0.687 63.754 63.200 -0.221 0.000 1.141 208 S HN 0.515 nan 8.310 nan 0.000 0.477 209 Y N 0.210 120.473 120.300 -0.061 0.000 2.482 209 Y HA 0.606 5.156 4.550 0.000 0.000 0.270 209 Y C 0.724 176.590 175.900 -0.056 0.000 1.152 209 Y CA 0.060 58.126 58.100 -0.057 0.000 1.292 209 Y CB -0.230 38.206 38.460 -0.041 0.000 1.070 209 Y HN 0.358 nan 8.280 nan 0.000 0.528 210 S N -0.153 115.240 115.700 -0.511 0.000 2.549 210 S HA 0.451 4.921 4.470 0.000 0.000 0.297 210 S C 0.593 175.056 174.600 -0.229 0.000 1.115 210 S CA -0.245 57.723 58.200 -0.387 0.000 1.059 210 S CB 1.622 64.510 63.200 -0.520 0.000 1.046 210 S HN 0.360 nan 8.310 nan 0.000 0.506 211 T N 2.993 117.455 114.554 -0.153 0.000 2.990 211 T HA 0.315 4.665 4.350 0.000 0.000 0.237 211 T C -0.008 174.626 174.700 -0.110 0.000 1.009 211 T CA 0.478 62.504 62.100 -0.122 0.000 1.195 211 T CB -0.002 68.812 68.868 -0.091 0.000 0.885 211 T HN 0.369 nan 8.240 nan 0.000 0.424 212 K N 0.802 121.147 120.400 -0.092 0.000 3.157 212 K HA 0.421 4.741 4.320 0.000 0.000 0.173 212 K C 0.324 176.883 176.600 -0.069 0.000 1.127 212 K CA 0.116 56.356 56.287 -0.078 0.000 0.849 212 K CB 0.726 33.189 32.500 -0.061 0.000 1.038 212 K HN 0.447 nan 8.250 nan 0.000 0.603 213 G N 1.054 109.804 108.800 -0.083 0.000 2.148 213 G HA2 -0.373 3.587 3.960 0.000 0.000 0.254 213 G HA3 -0.373 3.587 3.960 0.000 0.000 0.254 213 G C 0.934 175.799 174.900 -0.060 0.000 0.981 213 G CA 1.119 46.178 45.100 -0.068 0.000 0.670 213 G HN 0.505 nan 8.290 nan 0.000 0.528 214 S N -1.028 114.630 115.700 -0.070 0.000 2.442 214 S HA 0.506 4.976 4.470 0.000 0.000 0.236 214 S C 1.143 175.721 174.600 -0.036 0.000 1.007 214 S CA 1.679 59.849 58.200 -0.049 0.000 0.965 214 S CB 0.070 63.240 63.200 -0.050 0.000 0.773 214 S HN 2.167 nan 8.310 nan 0.000 0.504 215 A N -0.047 122.734 122.820 -0.065 0.000 2.587 215 A HA 0.784 5.104 4.320 0.000 0.000 0.293 215 A C -1.018 176.536 177.584 -0.050 0.000 1.087 215 A CA -0.940 51.085 52.037 -0.021 0.000 0.692 215 A CB 1.426 20.447 19.000 0.035 0.000 1.291 215 A HN 0.291 nan 8.150 nan 0.000 0.407 216 K N 0.633 121.040 120.400 0.012 0.000 2.565 216 K HA 0.659 4.979 4.320 0.000 0.000 0.249 216 K C -0.905 175.727 176.600 0.052 0.000 0.958 216 K CA 0.119 56.409 56.287 0.004 0.000 0.806 216 K CB 1.623 34.120 32.500 -0.005 0.000 1.194 216 K HN 1.308 nan 8.250 nan 0.000 0.434 217 S N 1.810 117.544 115.700 0.056 0.000 2.643 217 S HA 0.208 4.678 4.470 0.000 0.000 0.270 217 S C 0.564 175.197 174.600 0.055 0.000 1.166 217 S CA -0.907 57.343 58.200 0.082 0.000 0.815 217 S CB 1.403 64.707 63.200 0.173 0.000 1.139 217 S HN 0.724 nan 8.310 nan 0.000 0.472 218 K N 0.045 120.476 120.400 0.051 0.000 2.113 218 K HA -0.038 4.282 4.320 0.000 0.000 0.208 218 K C 1.558 178.184 176.600 0.043 0.000 1.047 218 K CA 1.738 58.047 56.287 0.036 0.000 0.928 218 K CB -0.649 31.870 32.500 0.031 0.000 0.716 218 K HN 0.678 nan 8.250 nan 0.000 0.446 219 L N 0.106 121.376 121.223 0.078 0.000 2.093 219 L HA -0.120 4.220 4.340 0.000 0.000 0.208 219 L C 2.560 179.457 176.870 0.045 0.000 1.085 219 L CA 1.328 56.223 54.840 0.091 0.000 0.755 219 L CB -0.531 41.638 42.059 0.183 0.000 0.904 219 L HN 0.245 nan 8.230 nan 0.000 0.435 220 T N -0.664 113.901 114.554 0.019 0.000 2.904 220 T HA -0.126 4.224 4.350 0.000 0.000 0.267 220 T C 1.706 176.369 174.700 -0.061 0.000 1.059 220 T CA 1.183 63.229 62.100 -0.090 0.000 1.137 220 T CB 0.025 68.805 68.868 -0.145 0.000 0.879 220 T HN 0.379 nan 8.240 nan 0.000 0.467 221 E N 0.706 120.891 120.200 -0.025 0.000 2.112 221 E HA 0.078 4.428 4.350 0.000 0.000 0.190 221 E C 2.518 179.107 176.600 -0.018 0.000 0.979 221 E CA 0.745 57.132 56.400 -0.022 0.000 0.814 221 E CB -0.146 29.549 29.700 -0.009 0.000 0.762 221 E HN 0.439 nan 8.360 nan 0.000 0.460 222 A N 1.136 123.952 122.820 -0.007 0.000 1.883 222 A HA -0.228 4.092 4.320 0.000 0.000 0.217 222 A C 2.389 179.964 177.584 -0.014 0.000 1.186 222 A CA 2.158 54.193 52.037 -0.003 0.000 0.624 222 A CB -1.089 17.918 19.000 0.011 0.000 0.822 222 A HN 0.203 nan 8.150 nan 0.000 0.444 223 T N 0.279 114.817 114.554 -0.027 0.000 2.708 223 T HA -0.108 4.242 4.350 0.000 0.000 0.266 223 T C 1.831 176.501 174.700 -0.050 0.000 1.037 223 T CA 1.492 63.566 62.100 -0.044 0.000 1.146 223 T CB -0.429 68.396 68.868 -0.072 0.000 0.865 223 T HN 0.407 nan 8.240 nan 0.000 0.435 224 I N 1.339 121.876 120.570 -0.055 0.000 2.163 224 I HA -0.230 3.940 4.170 0.000 0.000 0.243 224 I C 2.961 179.057 176.117 -0.035 0.000 1.085 224 I CA 1.225 62.495 61.300 -0.050 0.000 1.347 224 I CB -0.520 37.449 38.000 -0.052 0.000 1.044 224 I HN 0.220 nan 8.210 nan 0.000 0.408 225 A N -0.177 122.627 122.820 -0.027 0.000 1.883 225 A HA -0.231 4.089 4.320 0.000 0.000 0.217 225 A C 2.468 180.041 177.584 -0.018 0.000 1.186 225 A CA 2.354 54.379 52.037 -0.019 0.000 0.624 225 A CB -0.795 18.198 19.000 -0.012 0.000 0.822 225 A HN 0.387 nan 8.150 nan 0.000 0.444 226 S N -0.843 114.846 115.700 -0.018 0.000 2.402 226 S HA -0.104 4.366 4.470 0.000 0.000 0.229 226 S C 2.052 176.639 174.600 -0.022 0.000 1.021 226 S CA 1.619 59.810 58.200 -0.015 0.000 0.974 226 S CB -0.435 62.758 63.200 -0.012 0.000 0.800 226 S HN 0.719 nan 8.310 nan 0.000 0.484 227 T N 2.175 116.709 114.554 -0.032 0.000 2.674 227 T HA -0.086 4.264 4.350 0.000 0.000 0.265 227 T C 1.818 176.500 174.700 -0.029 0.000 1.039 227 T CA 1.229 63.307 62.100 -0.037 0.000 1.150 227 T CB -0.195 68.644 68.868 -0.048 0.000 0.864 227 T HN 0.387 nan 8.240 nan 0.000 0.427 228 K N 0.406 120.790 120.400 -0.026 0.000 2.026 228 K HA -0.050 4.270 4.320 0.000 0.000 0.208 228 K C 2.216 178.806 176.600 -0.017 0.000 1.048 228 K CA 0.998 57.272 56.287 -0.021 0.000 0.929 228 K CB -0.408 32.079 32.500 -0.020 0.000 0.713 228 K HN 0.121 nan 8.250 nan 0.000 0.439 229 L N 1.105 122.320 121.223 -0.014 0.000 2.017 229 L HA -0.140 4.200 4.340 0.000 0.000 0.208 229 L C 2.167 179.031 176.870 -0.010 0.000 1.073 229 L CA 1.954 56.788 54.840 -0.010 0.000 0.745 229 L CB -0.751 41.304 42.059 -0.007 0.000 0.894 229 L HN 0.132 nan 8.230 nan 0.000 0.432 230 A N -1.215 121.598 122.820 -0.012 0.000 1.933 230 A HA -0.246 4.074 4.320 0.000 0.000 0.218 230 A C 2.199 179.775 177.584 -0.013 0.000 1.175 230 A CA 1.715 53.745 52.037 -0.012 0.000 0.628 230 A CB -0.576 18.416 19.000 -0.015 0.000 0.814 230 A HN 0.668 nan 8.150 nan 0.000 0.444 231 Q N -0.700 119.091 119.800 -0.016 0.000 2.170 231 Q HA -0.168 4.172 4.340 0.000 0.000 0.203 231 Q C 1.910 177.903 176.000 -0.013 0.000 0.976 231 Q CA 1.363 57.156 55.803 -0.016 0.000 0.858 231 Q CB -0.086 28.641 28.738 -0.019 0.000 0.907 231 Q HN 0.589 nan 8.270 nan 0.000 0.433 232 E N 0.598 120.791 120.200 -0.011 0.000 2.072 232 E HA -0.120 4.230 4.350 0.000 0.000 0.191 232 E C 2.042 178.638 176.600 -0.007 0.000 0.985 232 E CA 0.800 57.195 56.400 -0.009 0.000 0.801 232 E CB -0.125 29.570 29.700 -0.008 0.000 0.750 232 E HN 0.393 nan 8.360 nan 0.000 0.452 233 L N -0.161 121.058 121.223 -0.007 0.000 2.191 233 L HA -0.067 4.273 4.340 0.000 0.000 0.212 233 L C 0.936 177.803 176.870 -0.004 0.000 1.103 233 L CA 0.953 55.790 54.840 -0.005 0.000 0.769 233 L CB -0.034 42.023 42.059 -0.003 0.000 0.908 233 L HN -0.047 nan 8.230 nan 0.000 0.438 234 A N -1.041 121.776 122.820 -0.006 0.000 3.277 234 A HA 0.366 4.686 4.320 0.000 0.000 0.281 234 A C -2.000 175.579 177.584 -0.008 0.000 1.179 234 A CA -0.609 51.425 52.037 -0.006 0.000 0.879 234 A CB 0.082 19.079 19.000 -0.005 0.000 1.374 234 A HN -0.107 nan 8.150 nan 0.000 0.590 235 P HA -0.077 nan 4.420 nan 0.000 0.228 235 P C 0.130 177.426 177.300 -0.007 0.000 1.151 235 P CA 1.028 64.123 63.100 -0.008 0.000 0.770 235 P CB 0.274 31.969 31.700 -0.007 0.000 0.786 236 D N -0.425 119.972 120.400 -0.005 0.000 2.340 236 D HA 0.118 4.758 4.640 0.000 0.000 0.220 236 D C 0.876 177.173 176.300 -0.004 0.000 1.039 236 D CA 0.329 54.327 54.000 -0.004 0.000 0.866 236 D CB 0.327 41.126 40.800 -0.001 0.000 0.913 236 D HN 0.303 nan 8.370 nan 0.000 0.523 237 I N 0.772 121.337 120.570 -0.007 0.000 2.460 237 I HA 0.312 4.482 4.170 0.000 0.000 0.298 237 I C 0.137 176.244 176.117 -0.017 0.000 0.989 237 I CA -1.140 60.154 61.300 -0.010 0.000 1.173 237 I CB 1.937 39.930 38.000 -0.011 0.000 1.338 237 I HN -0.208 nan 8.210 nan 0.000 0.456 238 A N 8.174 130.980 122.820 -0.022 0.000 2.410 238 A HA 0.576 4.896 4.320 0.000 0.000 0.292 238 A C -0.338 177.223 177.584 -0.038 0.000 1.232 238 A CA 0.215 52.235 52.037 -0.028 0.000 0.893 238 A CB -0.580 18.403 19.000 -0.028 0.000 1.131 238 A HN 0.612 nan 8.150 nan 0.000 0.530 239 I N 2.556 123.105 120.570 -0.035 0.000 2.500 239 I HA 0.312 4.482 4.170 0.000 0.000 0.286 239 I C -1.167 174.925 176.117 -0.041 0.000 1.063 239 I CA -0.551 60.724 61.300 -0.041 0.000 1.062 239 I CB 2.199 40.177 38.000 -0.036 0.000 1.223 239 I HN 0.523 nan 8.210 nan 0.000 0.435 240 D N 4.012 124.382 120.400 -0.049 0.000 2.575 240 D HA 0.754 5.394 4.640 0.000 0.000 0.236 240 D C -0.595 175.665 176.300 -0.067 0.000 1.075 240 D CA -0.196 53.773 54.000 -0.052 0.000 0.860 240 D CB 2.670 43.441 40.800 -0.048 0.000 1.475 240 D HN 0.658 nan 8.370 nan 0.000 0.474 241 G N 1.022 109.780 108.800 -0.069 0.000 2.571 241 G HA2 0.542 4.502 3.960 0.000 0.000 0.304 241 G HA3 0.542 4.502 3.960 0.000 0.000 0.304 241 G C -0.978 173.866 174.900 -0.093 0.000 1.314 241 G CA -0.646 44.405 45.100 -0.082 0.000 0.975 241 G HN 0.603 nan 8.290 nan 0.000 0.485 242 E N 0.215 120.347 120.200 -0.115 0.000 5.278 242 E HA -0.149 4.201 4.350 0.000 0.000 0.173 242 E C -1.559 174.955 176.600 -0.144 0.000 1.365 242 E CA 0.077 56.393 56.400 -0.139 0.000 1.205 242 E CB -0.995 28.626 29.700 -0.132 0.000 1.015 242 E HN 0.486 nan 8.360 nan 0.000 0.350 243 L N 3.583 124.708 121.223 -0.164 0.000 2.464 243 L HA 0.382 4.722 4.340 0.000 0.000 0.266 243 L C 0.328 177.081 176.870 -0.196 0.000 0.965 243 L CA -0.914 53.828 54.840 -0.164 0.000 0.833 243 L CB 2.030 43.995 42.059 -0.156 0.000 1.296 243 L HN 0.380 nan 8.230 nan 0.000 0.405 244 Q N 0.845 120.543 119.800 -0.170 0.000 2.368 244 Q HA 0.173 4.513 4.340 0.000 0.000 0.237 244 Q C 0.958 176.821 176.000 -0.229 0.000 0.987 244 Q CA -0.555 55.145 55.803 -0.173 0.000 0.896 244 Q CB 1.859 30.528 28.738 -0.114 0.000 1.241 244 Q HN 0.456 nan 8.270 nan 0.000 0.485 245 V N 1.565 121.312 119.914 -0.278 0.000 2.392 245 V HA -0.300 3.820 4.120 0.000 0.000 0.249 245 V C 1.856 177.803 176.094 -0.244 0.000 1.059 245 V CA 2.323 64.396 62.300 -0.378 0.000 1.051 245 V CB -0.795 30.809 31.823 -0.365 0.000 0.658 245 V HN 0.926 nan 8.190 nan 0.000 0.455 246 D N 1.405 121.699 120.400 -0.175 0.000 2.117 246 D HA -0.152 4.488 4.640 0.000 0.000 0.197 246 D C 2.040 178.260 176.300 -0.133 0.000 0.987 246 D CA 1.764 55.673 54.000 -0.151 0.000 0.829 246 D CB -0.489 40.249 40.800 -0.104 0.000 0.961 246 D HN 0.404 nan 8.370 nan 0.000 0.460 247 A N 0.984 123.734 122.820 -0.116 0.000 1.969 247 A HA 0.196 4.516 4.320 0.000 0.000 0.218 247 A C 2.438 179.970 177.584 -0.087 0.000 1.169 247 A CA 2.087 54.070 52.037 -0.090 0.000 0.635 247 A CB -0.774 18.173 19.000 -0.088 0.000 0.810 247 A HN 0.389 nan 8.150 nan 0.000 0.445 248 A N 0.146 122.896 122.820 -0.116 0.000 1.968 248 A HA 0.075 4.395 4.320 0.000 0.000 0.217 248 A C 1.971 179.556 177.584 0.002 0.000 1.169 248 A CA 1.504 53.495 52.037 -0.077 0.000 0.638 248 A CB -0.497 18.413 19.000 -0.150 0.000 0.812 248 A HN 1.026 nan 8.150 nan 0.000 0.446 249 I N -4.714 115.839 120.570 -0.030 0.000 4.403 249 I HA 0.323 4.493 4.170 0.000 0.000 0.331 249 I C -0.536 175.509 176.117 -0.120 0.000 1.327 249 I CA -0.126 61.180 61.300 0.009 0.000 1.175 249 I CB 0.836 38.896 38.000 0.100 0.000 1.165 249 I HN -0.138 nan 8.210 nan 0.000 0.413 250 V N 4.034 123.847 119.914 -0.169 0.000 2.333 250 V HA 0.315 4.435 4.120 0.000 0.000 0.274 250 V C -1.423 174.684 176.094 0.021 0.000 1.028 250 V CA -1.116 61.125 62.300 -0.099 0.000 0.851 250 V CB 0.979 32.715 31.823 -0.146 0.000 1.000 250 V HN -0.024 nan 8.190 nan 0.000 0.456 251 P HA -0.217 nan 4.420 nan 0.000 0.215 251 P C 1.737 179.063 177.300 0.043 0.000 1.163 251 P CA 1.396 64.538 63.100 0.069 0.000 0.894 251 P CB 0.293 32.049 31.700 0.093 0.000 0.791 252 K N -0.269 120.162 120.400 0.052 0.000 2.063 252 K HA -0.130 4.190 4.320 0.000 0.000 0.208 252 K C 1.837 178.446 176.600 0.015 0.000 1.048 252 K CA 1.449 57.756 56.287 0.034 0.000 0.928 252 K CB -0.575 31.949 32.500 0.040 0.000 0.713 252 K HN -0.099 nan 8.250 nan 0.000 0.442 253 V N 1.240 121.157 119.914 0.004 0.000 2.295 253 V HA -0.256 3.864 4.120 0.000 0.000 0.246 253 V C 2.439 178.522 176.094 -0.018 0.000 1.049 253 V CA 1.965 64.257 62.300 -0.014 0.000 1.024 253 V CB -0.801 31.001 31.823 -0.036 0.000 0.648 253 V HN 0.495 nan 8.190 nan 0.000 0.447 254 A N 0.222 123.032 122.820 -0.017 0.000 1.917 254 A HA -0.210 4.111 4.320 0.000 0.000 0.219 254 A C 2.460 180.038 177.584 -0.011 0.000 1.182 254 A CA 2.331 54.357 52.037 -0.018 0.000 0.633 254 A CB -0.911 18.084 19.000 -0.009 0.000 0.819 254 A HN 0.617 nan 8.150 nan 0.000 0.448 255 A N -0.040 122.779 122.820 -0.002 0.000 1.948 255 A HA -0.148 4.172 4.320 0.000 0.000 0.220 255 A C 2.440 180.021 177.584 -0.005 0.000 1.177 255 A CA 2.578 54.615 52.037 -0.000 0.000 0.636 255 A CB -0.789 18.215 19.000 0.007 0.000 0.815 255 A HN 0.767 nan 8.150 nan 0.000 0.449 256 S N -0.567 115.128 115.700 -0.007 0.000 2.387 256 S HA 0.038 4.508 4.470 0.000 0.000 0.221 256 S C 1.818 176.408 174.600 -0.017 0.000 1.041 256 S CA 0.918 59.112 58.200 -0.010 0.000 0.959 256 S CB -0.153 63.042 63.200 -0.008 0.000 0.843 256 S HN 0.612 nan 8.310 nan 0.000 0.488 257 K N 1.453 121.840 120.400 -0.022 0.000 2.166 257 K HA 0.319 4.639 4.320 0.000 0.000 0.201 257 K C 0.554 177.133 176.600 -0.035 0.000 1.052 257 K CA 0.863 57.132 56.287 -0.031 0.000 0.969 257 K CB 0.103 32.580 32.500 -0.039 0.000 0.761 257 K HN 0.342 nan 8.250 nan 0.000 0.459 258 A N 2.842 125.642 122.820 -0.033 0.000 3.297 258 A HA 0.265 4.585 4.320 0.000 0.000 0.304 258 A C -2.640 174.930 177.584 -0.024 0.000 0.963 258 A CA -1.292 50.725 52.037 -0.034 0.000 0.935 258 A CB 0.080 19.054 19.000 -0.042 0.000 1.093 258 A HN -0.052 nan 8.150 nan 0.000 0.480 259 P HA 0.239 nan 4.420 nan 0.000 0.268 259 P C 0.784 178.076 177.300 -0.014 0.000 1.205 259 P CA 1.421 64.513 63.100 -0.013 0.000 0.771 259 P CB 0.839 32.532 31.700 -0.011 0.000 0.858 260 G N 1.451 110.245 108.800 -0.010 0.000 2.359 260 G HA2 -0.176 3.784 3.960 0.000 0.000 0.298 260 G HA3 -0.176 3.784 3.960 0.000 0.000 0.298 260 G C 0.076 174.968 174.900 -0.014 0.000 1.030 260 G CA 0.334 45.428 45.100 -0.010 0.000 1.149 260 G HN 0.820 nan 8.290 nan 0.000 0.512 261 S N 0.228 115.920 115.700 -0.015 0.000 2.472 261 S HA 0.761 5.231 4.470 0.000 0.000 0.303 261 S C -0.377 174.213 174.600 -0.016 0.000 1.099 261 S CA -1.029 57.159 58.200 -0.019 0.000 1.077 261 S CB 1.911 65.096 63.200 -0.026 0.000 1.031 261 S HN 0.017 nan 8.310 nan 0.000 0.487 262 P HA -0.024 nan 4.420 nan 0.000 0.220 262 P C 1.005 178.294 177.300 -0.017 0.000 1.148 262 P CA 0.635 63.726 63.100 -0.016 0.000 0.803 262 P CB 0.161 31.850 31.700 -0.019 0.000 0.782 263 V N -0.966 118.935 119.914 -0.022 0.000 2.743 263 V HA 0.239 4.359 4.120 0.000 0.000 0.237 263 V C 1.163 177.249 176.094 -0.012 0.000 1.113 263 V CA 0.433 62.720 62.300 -0.022 0.000 1.141 263 V CB -1.235 30.569 31.823 -0.033 0.000 0.873 263 V HN 0.004 nan 8.190 nan 0.000 0.486 264 A N 0.643 123.451 122.820 -0.020 0.000 2.598 264 A HA 0.350 4.670 4.320 0.000 0.000 0.239 264 A C 1.641 179.225 177.584 -0.001 0.000 1.032 264 A CA 1.178 53.203 52.037 -0.020 0.000 0.760 264 A CB -0.885 18.096 19.000 -0.031 0.000 0.946 264 A HN 1.611 nan 8.150 nan 0.000 0.512 265 G N 1.841 110.647 108.800 0.009 0.000 2.268 265 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 265 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 265 G C 0.643 175.584 174.900 0.068 0.000 1.010 265 G CA 0.796 45.917 45.100 0.034 0.000 0.618 265 G HN 0.912 nan 8.290 nan 0.000 0.516 266 K N 0.295 120.727 120.400 0.053 0.000 2.483 266 K HA 0.649 4.969 4.320 0.000 0.000 0.206 266 K C 0.890 177.514 176.600 0.039 0.000 1.086 266 K CA 0.293 56.612 56.287 0.052 0.000 1.052 266 K CB 1.474 33.989 32.500 0.025 0.000 0.904 266 K HN 0.657 nan 8.250 nan 0.000 0.557 267 A N 2.318 125.184 122.820 0.076 0.000 2.531 267 A HA 0.035 4.355 4.320 0.000 0.000 0.236 267 A C 0.500 178.127 177.584 0.070 0.000 1.062 267 A CA 0.282 52.374 52.037 0.092 0.000 0.760 267 A CB -0.047 19.073 19.000 0.201 0.000 0.995 267 A HN 0.527 nan 8.150 nan 0.000 0.501 268 N N -0.082 118.552 118.700 -0.110 0.000 2.118 268 N HA 0.198 4.938 4.740 0.000 0.000 0.226 268 N C -0.921 174.397 175.510 -0.320 0.000 1.305 268 N CA 0.062 52.926 53.050 -0.310 0.000 0.890 268 N CB 0.519 38.720 38.487 -0.475 0.000 1.118 268 N HN 0.242 nan 8.380 nan 0.000 0.511 269 V N 1.735 121.531 119.914 -0.196 0.000 2.483 269 V HA 0.484 4.605 4.120 0.000 0.000 0.297 269 V C -1.368 174.797 176.094 0.117 0.000 1.027 269 V CA -0.713 61.518 62.300 -0.115 0.000 0.855 269 V CB 1.331 33.028 31.823 -0.210 0.000 0.995 269 V HN -0.046 nan 8.190 nan 0.000 0.424 270 F N 5.052 124.910 119.950 -0.153 0.000 2.436 270 F HA 0.629 5.156 4.527 0.000 0.000 0.340 270 F C 0.003 175.434 175.800 -0.616 0.000 1.113 270 F CA -1.805 55.877 58.000 -0.531 0.000 1.022 270 F CB 1.632 40.049 39.000 -0.971 0.000 1.128 270 F HN 0.162 nan 8.300 nan 0.000 0.466 271 I N 4.627 124.933 120.570 -0.440 0.000 2.389 271 I HA 0.334 4.504 4.170 0.000 0.000 0.288 271 I C -0.562 175.288 176.117 -0.445 0.000 0.999 271 I CA -1.005 60.104 61.300 -0.319 0.000 1.129 271 I CB 1.020 38.942 38.000 -0.129 0.000 1.288 271 I HN 0.290 nan 8.210 nan 0.000 0.444 272 F N 6.599 126.559 119.950 0.017 0.000 2.458 272 F HA 0.446 4.973 4.527 0.000 0.000 0.330 272 F C -1.235 174.572 175.800 0.011 0.000 1.082 272 F CA -1.606 56.390 58.000 -0.006 0.000 0.995 272 F CB 0.752 39.759 39.000 0.012 0.000 1.170 272 F HN 0.313 nan 8.300 nan 0.000 0.478 273 P HA -0.058 nan 4.420 nan 0.000 0.218 273 P C -0.893 176.478 177.300 0.118 0.000 1.149 273 P CA 1.453 64.621 63.100 0.114 0.000 0.817 273 P CB 0.015 31.773 31.700 0.096 0.000 0.785 274 D N -4.522 115.964 120.400 0.144 0.000 2.792 274 D HA 0.018 4.658 4.640 0.000 0.000 0.335 274 D C 0.198 176.555 176.300 0.095 0.000 1.353 274 D CA -0.727 53.338 54.000 0.109 0.000 0.839 274 D CB -0.258 40.586 40.800 0.074 0.000 1.396 274 D HN -0.274 nan 8.370 nan 0.000 0.479 275 L N 0.553 121.820 121.223 0.073 0.000 2.217 275 L HA 0.115 4.455 4.340 0.000 0.000 0.211 275 L C 1.450 178.328 176.870 0.013 0.000 1.107 275 L CA 1.569 56.444 54.840 0.059 0.000 0.783 275 L CB -1.288 40.814 42.059 0.071 0.000 0.919 275 L HN 0.425 nan 8.230 nan 0.000 0.442 276 N N -0.517 118.188 118.700 0.008 0.000 2.025 276 N HA -0.208 4.532 4.740 0.000 0.000 0.194 276 N C 1.885 177.357 175.510 -0.065 0.000 1.044 276 N CA 2.120 55.159 53.050 -0.018 0.000 0.851 276 N CB -0.698 37.785 38.487 -0.005 0.000 1.036 276 N HN 0.433 nan 8.380 nan 0.000 0.422 277 C N -0.070 119.193 119.300 -0.061 0.000 2.440 277 C HA 0.047 4.507 4.460 0.000 0.000 0.278 277 C C 2.707 177.421 174.990 -0.460 0.000 1.295 277 C CA 0.373 59.311 59.018 -0.135 0.000 1.738 277 C CB -1.498 26.262 27.740 0.032 0.000 1.987 277 C HN 0.501 nan 8.230 nan 0.000 0.492 278 G N 0.925 109.446 108.800 -0.465 0.000 2.433 278 G HA2 -0.287 3.674 3.960 0.000 0.000 0.216 278 G HA3 -0.287 3.674 3.960 0.000 0.000 0.216 278 G C 1.469 176.168 174.900 -0.335 0.000 1.186 278 G CA 1.447 46.121 45.100 -0.710 0.000 0.779 278 G HN 0.572 nan 8.290 nan 0.000 0.543 279 N N 0.369 119.004 118.700 -0.109 0.000 2.058 279 N HA -0.028 4.712 4.740 0.000 0.000 0.191 279 N C 2.263 177.679 175.510 -0.158 0.000 1.037 279 N CA 1.109 54.153 53.050 -0.010 0.000 0.848 279 N CB -0.250 38.246 38.487 0.016 0.000 1.021 279 N HN 0.364 nan 8.380 nan 0.000 0.422 280 I N 0.263 120.732 120.570 -0.168 0.000 2.208 280 I HA -0.294 3.876 4.170 0.000 0.000 0.245 280 I C 2.221 178.237 176.117 -0.169 0.000 1.097 280 I CA 1.181 62.379 61.300 -0.170 0.000 1.363 280 I CB -0.365 37.561 38.000 -0.123 0.000 1.051 280 I HN 0.229 nan 8.210 nan 0.000 0.413 281 A N 0.512 123.216 122.820 -0.194 0.000 1.877 281 A HA -0.275 4.045 4.320 0.000 0.000 0.216 281 A C 2.297 179.973 177.584 0.154 0.000 1.186 281 A CA 1.905 53.905 52.037 -0.063 0.000 0.620 281 A CB -1.018 17.798 19.000 -0.308 0.000 0.822 281 A HN 0.604 nan 8.150 nan 0.000 0.443 282 Y N 0.399 120.696 120.300 -0.005 0.000 2.200 282 Y HA -0.064 4.486 4.550 0.000 0.000 0.290 282 Y C 1.867 177.632 175.900 -0.225 0.000 1.137 282 Y CA 1.786 59.800 58.100 -0.144 0.000 1.163 282 Y CB -0.229 37.950 38.460 -0.468 0.000 0.988 282 Y HN 0.080 nan 8.280 nan 0.000 0.518 283 K N 0.974 120.865 120.400 -0.849 0.000 2.097 283 K HA -0.066 4.254 4.320 0.000 0.000 0.205 283 K C 2.226 178.634 176.600 -0.321 0.000 1.050 283 K CA 1.581 57.444 56.287 -0.706 0.000 0.938 283 K CB -0.575 31.590 32.500 -0.558 0.000 0.718 283 K HN 0.497 nan 8.250 nan 0.000 0.442 284 I N 0.960 121.414 120.570 -0.193 0.000 2.315 284 I HA -0.231 3.939 4.170 0.000 0.000 0.248 284 I C 2.385 178.472 176.117 -0.051 0.000 1.117 284 I CA 0.949 62.193 61.300 -0.093 0.000 1.404 284 I CB -0.296 37.675 38.000 -0.047 0.000 1.071 284 I HN 0.033 nan 8.210 nan 0.000 0.419 285 A N 0.001 122.809 122.820 -0.020 0.000 1.873 285 A HA -0.259 4.061 4.320 0.000 0.000 0.215 285 A C 2.311 179.864 177.584 -0.052 0.000 1.186 285 A CA 1.586 53.623 52.037 -0.001 0.000 0.616 285 A CB -0.647 18.361 19.000 0.014 0.000 0.823 285 A HN 0.459 nan 8.150 nan 0.000 0.442 286 Q N -1.006 118.733 119.800 -0.102 0.000 2.020 286 Q HA -0.202 4.139 4.340 0.000 0.000 0.202 286 Q C 2.253 178.205 176.000 -0.079 0.000 0.982 286 Q CA 1.541 57.287 55.803 -0.095 0.000 0.838 286 Q CB -0.046 28.615 28.738 -0.129 0.000 0.899 286 Q HN 0.468 nan 8.270 nan 0.000 0.423 287 R N -0.293 120.149 120.500 -0.098 0.000 2.090 287 R HA 0.096 4.436 4.340 0.000 0.000 0.219 287 R C 2.253 178.525 176.300 -0.046 0.000 1.100 287 R CA 0.648 56.704 56.100 -0.074 0.000 0.991 287 R CB -0.272 29.972 30.300 -0.093 0.000 0.893 287 R HN 0.343 nan 8.270 nan 0.000 0.443 288 L N -0.219 120.980 121.223 -0.041 0.000 2.354 288 L HA 0.208 4.548 4.340 0.000 0.000 0.212 288 L C 2.098 178.968 176.870 -0.000 0.000 1.091 288 L CA 0.715 55.543 54.840 -0.019 0.000 0.828 288 L CB -0.268 41.781 42.059 -0.017 0.000 0.973 288 L HN 0.057 nan 8.230 nan 0.000 0.461 289 A N -0.470 122.352 122.820 0.004 0.000 2.195 289 A HA 0.010 4.330 4.320 0.000 0.000 0.210 289 A C 1.101 178.697 177.584 0.020 0.000 1.165 289 A CA 0.097 52.150 52.037 0.026 0.000 0.806 289 A CB 0.004 19.030 19.000 0.044 0.000 0.847 289 A HN 0.336 nan 8.150 nan 0.000 0.482 290 K N -1.684 118.715 120.400 -0.001 0.000 3.192 290 K HA -0.167 4.153 4.320 0.000 0.000 0.278 290 K C 0.216 176.814 176.600 -0.003 0.000 1.164 290 K CA 0.258 56.543 56.287 -0.004 0.000 0.816 290 K CB -2.353 30.151 32.500 0.007 0.000 1.256 290 K HN 0.727 nan 8.250 nan 0.000 0.497 291 A N 1.214 124.026 122.820 -0.013 0.000 2.371 291 A HA 0.355 4.675 4.320 0.000 0.000 0.257 291 A C 0.191 177.740 177.584 -0.059 0.000 1.089 291 A CA -0.201 51.825 52.037 -0.018 0.000 0.794 291 A CB 0.640 19.621 19.000 -0.031 0.000 1.029 291 A HN 0.274 nan 8.150 nan 0.000 0.488 292 E N 0.373 120.527 120.200 -0.076 0.000 2.283 292 E HA 0.566 4.916 4.350 0.000 0.000 0.278 292 E C -0.354 176.060 176.600 -0.309 0.000 1.027 292 E CA 0.299 56.580 56.400 -0.198 0.000 0.843 292 E CB 1.137 30.735 29.700 -0.170 0.000 1.062 292 E HN 0.822 nan 8.360 nan 0.000 0.401 293 A N 4.477 127.064 122.820 -0.388 0.000 2.356 293 A HA 0.586 4.907 4.320 0.000 0.000 0.310 293 A C -1.692 175.685 177.584 -0.344 0.000 1.075 293 A CA -0.620 51.270 52.037 -0.246 0.000 0.746 293 A CB 0.548 19.548 19.000 0.000 0.000 1.221 293 A HN 0.623 nan 8.150 nan 0.000 0.443 294 Y N 1.255 121.613 120.300 0.096 0.000 2.328 294 Y HA 0.668 5.218 4.550 0.000 0.000 0.336 294 Y C 0.848 176.650 175.900 -0.163 0.000 0.960 294 Y CA 0.293 58.409 58.100 0.026 0.000 1.134 294 Y CB 2.315 40.806 38.460 0.052 0.000 1.166 294 Y HN 1.256 nan 8.280 nan 0.000 0.464 295 G N 3.123 111.789 108.800 -0.223 0.000 2.352 295 G HA2 0.244 4.204 3.960 0.000 0.000 0.302 295 G HA3 0.244 4.204 3.960 0.000 0.000 0.302 295 G C -3.456 171.013 174.900 -0.719 0.000 1.370 295 G CA -1.299 43.248 45.100 -0.922 0.000 0.918 295 G HN 0.318 nan 8.290 nan 0.000 0.610 296 P HA 0.616 nan 4.420 nan 0.000 0.292 296 P C -0.572 176.338 177.300 -0.650 0.000 1.287 296 P CA -0.322 62.193 63.100 -0.976 0.000 0.800 296 P CB 1.319 32.692 31.700 -0.546 0.000 0.945 297 I N 2.471 122.518 120.570 -0.872 0.000 2.412 297 I HA 0.297 4.467 4.170 0.000 0.000 0.296 297 I C 1.109 176.834 176.117 -0.654 0.000 0.987 297 I CA -0.521 60.342 61.300 -0.729 0.000 1.180 297 I CB 1.837 39.313 38.000 -0.872 0.000 1.340 297 I HN 0.340 nan 8.210 nan 0.000 0.455 298 T N 2.939 117.345 114.554 -0.247 0.000 2.907 298 T HA 0.586 4.936 4.350 0.000 0.000 0.284 298 T C -0.536 174.252 174.700 0.145 0.000 1.004 298 T CA -0.747 61.322 62.100 -0.053 0.000 1.063 298 T CB 1.575 70.422 68.868 -0.034 0.000 0.992 298 T HN 0.712 nan 8.240 nan 0.000 0.483 299 Q N 0.847 120.792 119.800 0.242 0.000 2.458 299 Q HA 0.636 4.976 4.340 0.000 0.000 0.282 299 Q C 0.531 176.608 176.000 0.128 0.000 1.106 299 Q CA -0.995 54.953 55.803 0.242 0.000 0.814 299 Q CB 1.437 30.355 28.738 0.301 0.000 1.425 299 Q HN 1.270 nan 8.270 nan 0.000 0.437 300 G N 0.270 109.121 108.800 0.085 0.000 2.175 300 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 300 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 300 G C -0.143 174.779 174.900 0.037 0.000 0.982 300 G CA 0.096 45.229 45.100 0.054 0.000 0.641 300 G HN 0.449 nan 8.290 nan 0.000 0.527 301 L N 0.259 121.503 121.223 0.035 0.000 2.439 301 L HA 0.607 4.947 4.340 0.000 0.000 0.261 301 L C 2.016 178.893 176.870 0.010 0.000 1.153 301 L CA -0.046 54.803 54.840 0.016 0.000 0.808 301 L CB 1.096 43.160 42.059 0.008 0.000 1.126 301 L HN 0.163 nan 8.230 nan 0.000 0.460 302 A N 1.181 124.002 122.820 0.000 0.000 2.067 302 A HA 0.052 4.372 4.320 0.000 0.000 0.217 302 A C 0.643 178.224 177.584 -0.005 0.000 1.156 302 A CA 1.066 53.102 52.037 -0.003 0.000 0.683 302 A CB -0.035 18.960 19.000 -0.009 0.000 0.808 302 A HN 0.536 nan 8.150 nan 0.000 0.455 303 K N -0.520 119.874 120.400 -0.009 0.000 2.426 303 K HA 0.465 4.785 4.320 0.000 0.000 0.251 303 K C -3.331 173.265 176.600 -0.007 0.000 0.941 303 K CA -2.461 53.819 56.287 -0.011 0.000 0.808 303 K CB 1.513 33.999 32.500 -0.023 0.000 1.265 303 K HN -0.184 nan 8.250 nan 0.000 0.432 304 P HA 0.262 nan 4.420 nan 0.000 0.280 304 P C -0.550 176.742 177.300 -0.013 0.000 1.300 304 P CA -0.244 62.857 63.100 0.002 0.000 0.785 304 P CB 0.285 31.990 31.700 0.008 0.000 0.874 305 I N 3.511 124.069 120.570 -0.020 0.000 2.420 305 I HA 0.303 4.473 4.170 0.000 0.000 0.282 305 I C 0.142 176.234 176.117 -0.041 0.000 1.019 305 I CA -0.520 60.759 61.300 -0.035 0.000 1.130 305 I CB 0.913 38.884 38.000 -0.049 0.000 1.262 305 I HN 0.227 nan 8.210 nan 0.000 0.454 306 N N 3.734 122.408 118.700 -0.043 0.000 2.417 306 N HA 0.335 5.075 4.740 0.000 0.000 0.300 306 N C -0.726 174.752 175.510 -0.055 0.000 1.102 306 N CA -0.625 52.389 53.050 -0.058 0.000 0.886 306 N CB 1.928 40.378 38.487 -0.062 0.000 1.203 306 N HN 0.465 nan 8.380 nan 0.000 0.496 307 D N 0.938 121.296 120.400 -0.069 0.000 2.340 307 D HA 0.510 5.150 4.640 0.000 0.000 0.251 307 D C -0.967 175.306 176.300 -0.045 0.000 1.080 307 D CA -0.196 53.775 54.000 -0.049 0.000 0.971 307 D CB 0.883 41.650 40.800 -0.054 0.000 1.137 307 D HN 0.248 nan 8.370 nan 0.000 0.475 308 L N 0.320 121.535 121.223 -0.014 0.000 2.283 308 L HA 0.404 4.744 4.340 0.000 0.000 0.259 308 L C 0.056 176.932 176.870 0.010 0.000 1.027 308 L CA -1.170 53.667 54.840 -0.005 0.000 0.828 308 L CB 1.852 43.920 42.059 0.015 0.000 1.380 308 L HN 0.306 nan 8.230 nan 0.000 0.425 309 S N -0.173 115.538 115.700 0.017 0.000 2.549 309 S HA 0.181 4.651 4.470 0.000 0.000 0.279 309 S C 1.026 175.646 174.600 0.033 0.000 1.321 309 S CA -0.299 57.921 58.200 0.033 0.000 1.054 309 S CB 0.629 63.854 63.200 0.042 0.000 0.899 309 S HN 0.593 nan 8.310 nan 0.000 0.497 310 R N 3.153 123.674 120.500 0.035 0.000 2.285 310 R HA 0.003 4.343 4.340 0.000 0.000 0.213 310 R C 1.598 177.912 176.300 0.023 0.000 1.068 310 R CA 0.936 57.054 56.100 0.030 0.000 1.004 310 R CB -0.272 30.043 30.300 0.025 0.000 0.873 310 R HN 0.704 nan 8.270 nan 0.000 0.467 311 G N 1.035 109.850 108.800 0.026 0.000 3.523 311 G HA2 0.045 4.005 3.960 0.000 0.000 0.270 311 G HA3 0.045 4.005 3.960 0.000 0.000 0.270 311 G C 0.594 175.509 174.900 0.024 0.000 1.134 311 G CA -0.464 44.649 45.100 0.022 0.000 0.825 311 G HN 0.356 nan 8.290 nan 0.000 0.534 312 C N 0.836 120.152 119.300 0.027 0.000 2.745 312 C HA 0.684 5.144 4.460 0.000 0.000 0.387 312 C C 1.249 176.254 174.990 0.025 0.000 1.312 312 C CA -0.486 58.549 59.018 0.028 0.000 2.204 312 C CB 0.565 28.322 27.740 0.028 0.000 2.686 312 C HN 0.461 nan 8.230 nan 0.000 0.705 313 S N 1.008 116.724 115.700 0.027 0.000 2.693 313 S HA 0.310 4.780 4.470 0.000 0.000 0.276 313 S C 0.969 175.582 174.600 0.023 0.000 1.192 313 S CA 0.398 58.612 58.200 0.023 0.000 0.994 313 S CB 1.108 64.322 63.200 0.024 0.000 1.012 313 S HN 0.933 nan 8.310 nan 0.000 0.550 314 D N 0.473 120.885 120.400 0.019 0.000 2.149 314 D HA -0.206 4.434 4.640 0.000 0.000 0.198 314 D C 1.329 177.640 176.300 0.018 0.000 0.990 314 D CA 1.272 55.283 54.000 0.018 0.000 0.839 314 D CB -0.452 40.356 40.800 0.014 0.000 0.948 314 D HN 0.599 nan 8.370 nan 0.000 0.460 315 E N 0.606 120.818 120.200 0.020 0.000 2.110 315 E HA -0.131 4.219 4.350 0.000 0.000 0.193 315 E C 1.697 178.314 176.600 0.027 0.000 0.988 315 E CA 0.940 57.353 56.400 0.022 0.000 0.804 315 E CB -0.245 29.471 29.700 0.026 0.000 0.745 315 E HN 0.448 nan 8.360 nan 0.000 0.458 316 D N 0.639 121.059 120.400 0.033 0.000 2.123 316 D HA -0.135 4.505 4.640 0.000 0.000 0.196 316 D C 2.108 178.426 176.300 0.029 0.000 0.992 316 D CA 0.723 54.747 54.000 0.040 0.000 0.833 316 D CB -0.264 40.560 40.800 0.040 0.000 0.954 316 D HN 0.245 nan 8.370 nan 0.000 0.455 317 I N 0.417 120.999 120.570 0.021 0.000 2.286 317 I HA -0.215 3.955 4.170 0.000 0.000 0.248 317 I C 2.450 178.572 176.117 0.008 0.000 1.115 317 I CA 0.446 61.755 61.300 0.015 0.000 1.392 317 I CB -0.170 37.840 38.000 0.017 0.000 1.065 317 I HN -0.119 nan 8.210 nan 0.000 0.418 318 V N 1.192 121.110 119.914 0.008 0.000 2.255 318 V HA -0.251 3.869 4.120 0.000 0.000 0.247 318 V C 2.640 178.730 176.094 -0.007 0.000 1.051 318 V CA 2.353 64.652 62.300 -0.000 0.000 1.018 318 V CB -1.450 30.372 31.823 -0.000 0.000 0.641 318 V HN 0.574 nan 8.190 nan 0.000 0.445 319 G N -0.495 108.305 108.800 0.001 0.000 2.446 319 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 319 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 319 G C 1.801 176.694 174.900 -0.013 0.000 1.168 319 G CA 1.192 46.288 45.100 -0.007 0.000 0.771 319 G HN 0.632 nan 8.290 nan 0.000 0.551 320 A N 0.014 122.834 122.820 0.000 0.000 1.917 320 A HA -0.017 4.303 4.320 0.000 0.000 0.219 320 A C 2.629 180.203 177.584 -0.018 0.000 1.182 320 A CA 2.077 54.108 52.037 -0.010 0.000 0.633 320 A CB -0.741 18.254 19.000 -0.009 0.000 0.819 320 A HN 0.305 nan 8.150 nan 0.000 0.448 321 V N -0.324 119.581 119.914 -0.015 0.000 2.343 321 V HA -0.246 3.874 4.120 0.000 0.000 0.247 321 V C 3.058 179.135 176.094 -0.027 0.000 1.051 321 V CA 1.924 64.213 62.300 -0.018 0.000 1.036 321 V CB -1.252 30.563 31.823 -0.013 0.000 0.654 321 V HN 0.653 nan 8.190 nan 0.000 0.451 322 A N 0.102 122.899 122.820 -0.038 0.000 1.865 322 A HA -0.237 4.083 4.320 0.000 0.000 0.217 322 A C 2.174 179.721 177.584 -0.062 0.000 1.191 322 A CA 2.264 54.266 52.037 -0.059 0.000 0.623 322 A CB -0.651 18.297 19.000 -0.085 0.000 0.826 322 A HN 0.491 nan 8.150 nan 0.000 0.444 323 I N -0.330 120.205 120.570 -0.058 0.000 2.163 323 I HA -0.275 3.895 4.170 0.000 0.000 0.243 323 I C 2.649 178.759 176.117 -0.010 0.000 1.085 323 I CA 1.884 63.163 61.300 -0.035 0.000 1.347 323 I CB -0.647 37.352 38.000 -0.003 0.000 1.044 323 I HN 0.307 nan 8.210 nan 0.000 0.408 324 T N -0.044 114.503 114.554 -0.013 0.000 2.684 324 T HA -0.224 4.126 4.350 0.000 0.000 0.267 324 T C 2.047 176.742 174.700 -0.008 0.000 1.036 324 T CA 1.685 63.782 62.100 -0.006 0.000 1.148 324 T CB -0.606 68.254 68.868 -0.013 0.000 0.863 324 T HN 0.421 nan 8.240 nan 0.000 0.436 325 C N 1.072 120.361 119.300 -0.018 0.000 2.398 325 C HA -0.061 4.399 4.460 0.000 0.000 0.276 325 C C 2.897 177.874 174.990 -0.021 0.000 1.222 325 C CA 0.366 59.371 59.018 -0.021 0.000 1.746 325 C CB -1.295 26.427 27.740 -0.028 0.000 2.039 325 C HN 0.380 nan 8.230 nan 0.000 0.470 326 V N 0.242 120.139 119.914 -0.029 0.000 2.358 326 V HA -0.240 3.880 4.120 0.000 0.000 0.246 326 V C 2.432 178.521 176.094 -0.009 0.000 1.047 326 V CA 1.855 64.136 62.300 -0.030 0.000 1.035 326 V CB -0.823 30.970 31.823 -0.051 0.000 0.658 326 V HN 0.617 nan 8.190 nan 0.000 0.452 327 Q N 0.013 119.819 119.800 0.011 0.000 2.226 327 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 327 Q C 2.312 178.319 176.000 0.013 0.000 0.975 327 Q CA 1.587 57.406 55.803 0.027 0.000 0.866 327 Q CB -0.378 28.393 28.738 0.055 0.000 0.915 327 Q HN 0.681 nan 8.270 nan 0.000 0.440 328 A N 0.843 123.665 122.820 0.004 0.000 2.066 328 A HA 0.014 4.334 4.320 0.000 0.000 0.218 328 A C 2.233 179.815 177.584 -0.004 0.000 1.157 328 A CA 1.156 53.192 52.037 -0.001 0.000 0.670 328 A CB -0.446 18.551 19.000 -0.005 0.000 0.804 328 A HN 0.377 nan 8.150 nan 0.000 0.453 329 A N 0.209 123.024 122.820 -0.008 0.000 1.902 329 A HA 0.165 4.485 4.320 0.000 0.000 0.217 329 A C 2.492 180.071 177.584 -0.008 0.000 1.181 329 A CA 1.948 53.978 52.037 -0.011 0.000 0.623 329 A CB -1.036 17.954 19.000 -0.017 0.000 0.818 329 A HN 0.975 nan 8.150 nan 0.000 0.443 330 A N -0.804 122.013 122.820 -0.005 0.000 1.849 330 A HA -0.221 4.099 4.320 0.000 0.000 0.217 330 A C 1.840 179.423 177.584 -0.001 0.000 1.202 330 A CA 1.618 53.653 52.037 -0.003 0.000 0.629 330 A CB -0.601 18.400 19.000 0.001 0.000 0.834 330 A HN 0.498 nan 8.150 nan 0.000 0.447 331 Q N 1.173 120.973 119.800 0.001 0.000 2.892 331 Q HA 0.046 4.386 4.340 0.000 0.000 0.237 331 Q C -0.727 175.272 176.000 -0.002 0.000 1.157 331 Q CA 0.746 56.550 55.803 0.001 0.000 0.939 331 Q CB -0.839 27.900 28.738 0.002 0.000 1.715 331 Q HN 0.797 nan 8.270 nan 0.000 0.451 332 D N 0.000 120.398 120.400 -0.003 0.000 6.856 332 D HA 0.000 4.640 4.640 0.000 0.000 0.175 332 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 332 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683