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 2wyw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTVAARS DATA SEQUENCE IPGFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 2.941 124.171 121.223 0.012 0.000 2.386 2 L HA 0.926 5.264 4.340 -0.003 0.000 0.271 2 L C -0.685 176.195 176.870 0.017 0.000 0.993 2 L CA 0.006 54.856 54.840 0.016 0.000 0.819 2 L CB 2.224 44.295 42.059 0.020 0.000 1.294 2 L HN 1.020 nan 8.230 nan 0.000 0.414 3 T N 1.209 115.773 114.554 0.017 0.000 2.887 3 T HA 0.677 5.026 4.350 -0.003 0.000 0.288 3 T C -0.769 173.943 174.700 0.020 0.000 1.021 3 T CA -0.722 61.388 62.100 0.016 0.000 1.000 3 T CB 1.821 70.697 68.868 0.012 0.000 1.034 3 T HN 0.307 nan 8.240 nan 0.000 0.467 4 V N 2.895 122.820 119.914 0.019 0.000 2.304 4 V HA 0.407 4.526 4.120 -0.003 0.000 0.278 4 V C -0.632 175.470 176.094 0.014 0.000 1.018 4 V CA -0.650 61.661 62.300 0.018 0.000 0.814 4 V CB 0.945 32.779 31.823 0.019 0.000 1.021 4 V HN 1.014 nan 8.190 nan 0.000 0.440 5 D N 4.787 125.197 120.400 0.016 0.000 2.427 5 D HA 0.363 5.002 4.640 -0.003 0.000 0.226 5 D C 0.428 176.743 176.300 0.026 0.000 1.076 5 D CA -0.285 53.725 54.000 0.016 0.000 0.849 5 D CB 1.549 42.356 40.800 0.011 0.000 1.052 5 D HN 0.431 nan 8.370 nan 0.000 0.515 6 L N 2.123 123.366 121.223 0.034 0.000 2.685 6 L HA 0.201 4.540 4.340 -0.003 0.000 0.233 6 L C 0.711 177.600 176.870 0.032 0.000 1.173 6 L CA -0.324 54.555 54.840 0.065 0.000 0.961 6 L CB -0.097 42.033 42.059 0.117 0.000 1.217 6 L HN 0.155 nan 8.230 nan 0.000 0.478 7 S N 0.843 116.548 115.700 0.010 0.000 2.558 7 S HA 0.220 4.688 4.470 -0.003 0.000 0.293 7 S C 1.343 175.929 174.600 -0.024 0.000 1.292 7 S CA 0.909 59.104 58.200 -0.009 0.000 1.063 7 S CB 0.773 63.969 63.200 -0.006 0.000 0.831 7 S HN 0.716 nan 8.310 nan 0.000 0.499 8 G N 2.409 111.181 108.800 -0.047 0.000 2.241 8 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.244 8 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.244 8 G C -0.064 174.765 174.900 -0.117 0.000 0.998 8 G CA -0.127 44.932 45.100 -0.068 0.000 0.621 8 G HN 0.545 nan 8.290 nan 0.000 0.519 9 K N 0.649 120.975 120.400 -0.123 0.000 2.098 9 K HA 0.644 4.963 4.320 -0.003 0.000 0.261 9 K C -0.052 176.372 176.600 -0.292 0.000 0.987 9 K CA -0.380 55.776 56.287 -0.217 0.000 0.916 9 K CB 1.334 33.738 32.500 -0.160 0.000 1.039 9 K HN 0.139 nan 8.250 nan 0.000 0.455 10 K N 0.732 120.881 120.400 -0.418 0.000 2.345 10 K HA 0.598 4.916 4.320 -0.003 0.000 0.255 10 K C -0.911 175.511 176.600 -0.296 0.000 0.934 10 K CA -0.752 55.206 56.287 -0.548 0.000 0.801 10 K CB 2.327 34.388 32.500 -0.731 0.000 1.137 10 K HN 0.706 nan 8.250 nan 0.000 0.424 11 A N 2.731 125.479 122.820 -0.119 0.000 2.371 11 A HA 0.655 4.973 4.320 -0.003 0.000 0.311 11 A C -1.483 176.241 177.584 0.233 0.000 1.068 11 A CA -0.735 51.380 52.037 0.130 0.000 0.744 11 A CB 1.139 20.260 19.000 0.202 0.000 1.239 11 A HN 0.544 nan 8.150 nan 0.000 0.435 12 L N 3.110 124.460 121.223 0.211 0.000 2.305 12 L HA 0.712 5.051 4.340 -0.003 0.000 0.284 12 L C -1.190 175.761 176.870 0.135 0.000 1.013 12 L CA -0.306 54.633 54.840 0.165 0.000 0.819 12 L CB 1.731 43.816 42.059 0.043 0.000 1.227 12 L HN 0.385 nan 8.230 nan 0.000 0.417 13 V N 6.688 126.680 119.914 0.130 0.000 2.334 13 V HA 0.456 4.575 4.120 -0.003 0.000 0.281 13 V C 0.091 176.245 176.094 0.099 0.000 1.016 13 V CA -0.382 61.985 62.300 0.112 0.000 0.832 13 V CB 1.267 33.153 31.823 0.106 0.000 0.999 13 V HN 0.777 nan 8.190 nan 0.000 0.439 14 M N 3.783 123.431 119.600 0.080 0.000 2.180 14 M HA 0.645 5.123 4.480 -0.003 0.000 0.350 14 M C 0.739 177.051 176.300 0.020 0.000 1.125 14 M CA -0.177 55.154 55.300 0.051 0.000 1.031 14 M CB 1.598 34.233 32.600 0.058 0.000 1.623 14 M HN 0.854 nan 8.290 nan 0.000 0.451 15 G N 2.126 110.944 108.800 0.031 0.000 2.427 15 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.193 15 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.193 15 G C -0.700 174.232 174.900 0.054 0.000 1.086 15 G CA -0.253 44.856 45.100 0.015 0.000 0.818 15 G HN 0.874 nan 8.290 nan 0.000 0.490 16 V N -1.324 118.647 119.914 0.096 0.000 2.472 16 V HA 0.930 5.048 4.120 -0.003 0.000 0.290 16 V C 0.834 176.971 176.094 0.071 0.000 1.037 16 V CA 0.631 62.996 62.300 0.109 0.000 0.908 16 V CB 1.512 33.438 31.823 0.172 0.000 0.985 16 V HN 1.118 nan 8.190 nan 0.000 0.454 17 T N 0.154 114.724 114.554 0.026 0.000 2.954 17 T HA 0.332 4.680 4.350 -0.003 0.000 0.252 17 T C 0.524 175.183 174.700 -0.069 0.000 0.983 17 T CA 0.256 62.350 62.100 -0.011 0.000 0.941 17 T CB -0.128 68.734 68.868 -0.011 0.000 1.141 17 T HN 0.767 nan 8.240 nan 0.000 0.500 18 N N -0.119 118.526 118.700 -0.092 0.000 2.591 18 N HA 0.200 4.938 4.740 -0.003 0.000 0.263 18 N C -0.366 174.999 175.510 -0.240 0.000 1.308 18 N CA -0.398 52.568 53.050 -0.139 0.000 0.837 18 N CB 2.122 40.563 38.487 -0.078 0.000 1.548 18 N HN 0.014 nan 8.380 nan 0.000 0.493 19 Q N 0.329 119.950 119.800 -0.299 0.000 2.488 19 Q HA 0.047 4.385 4.340 -0.003 0.000 0.211 19 Q C 0.784 176.773 176.000 -0.018 0.000 0.967 19 Q CA 1.034 56.615 55.803 -0.369 0.000 0.926 19 Q CB 0.235 28.794 28.738 -0.298 0.000 0.992 19 Q HN 0.347 nan 8.270 nan 0.000 0.506 20 R N -0.737 119.757 120.500 -0.011 0.000 2.334 20 R HA 0.163 4.501 4.340 -0.003 0.000 0.216 20 R C 0.240 176.577 176.300 0.063 0.000 0.905 20 R CA -0.188 55.937 56.100 0.042 0.000 1.064 20 R CB 0.697 30.997 30.300 0.000 0.000 1.046 20 R HN -0.081 nan 8.270 nan 0.000 0.508 21 S N 1.264 117.010 115.700 0.076 0.000 2.549 21 S HA 0.030 4.499 4.470 -0.003 0.000 0.286 21 S C 1.495 176.172 174.600 0.128 0.000 1.314 21 S CA -0.183 58.070 58.200 0.089 0.000 1.062 21 S CB 0.652 63.916 63.200 0.106 0.000 0.865 21 S HN 0.229 nan 8.310 nan 0.000 0.498 22 L N 3.037 124.307 121.223 0.079 0.000 2.083 22 L HA -0.077 4.261 4.340 -0.003 0.000 0.209 22 L C 2.676 179.588 176.870 0.070 0.000 1.083 22 L CA 1.300 56.182 54.840 0.071 0.000 0.752 22 L CB -1.072 41.018 42.059 0.051 0.000 0.899 22 L HN 0.870 nan 8.230 nan 0.000 0.433 23 G N -0.085 108.761 108.800 0.078 0.000 2.440 23 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.218 23 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.218 23 G C 1.479 176.441 174.900 0.102 0.000 1.154 23 G CA 0.621 45.769 45.100 0.079 0.000 0.767 23 G HN 0.279 nan 8.290 nan 0.000 0.552 24 F N 2.430 122.394 119.950 0.022 0.000 2.134 24 F HA 0.089 4.615 4.527 -0.003 0.000 0.299 24 F C 2.791 178.606 175.800 0.024 0.000 1.097 24 F CA 1.105 59.119 58.000 0.024 0.000 1.264 24 F CB -0.367 38.643 39.000 0.016 0.000 1.001 24 F HN 0.229 nan 8.300 nan 0.000 0.479 25 A N 0.589 123.399 122.820 -0.016 0.000 1.908 25 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 25 A C 2.292 179.788 177.584 -0.147 0.000 1.181 25 A CA 2.079 54.062 52.037 -0.091 0.000 0.627 25 A CB -1.223 17.791 19.000 0.024 0.000 0.818 25 A HN 0.493 nan 8.150 nan 0.000 0.445 26 I N -0.374 120.141 120.570 -0.091 0.000 2.252 26 I HA -0.238 3.931 4.170 -0.003 0.000 0.245 26 I C 2.950 178.991 176.117 -0.126 0.000 1.102 26 I CA 0.949 62.201 61.300 -0.080 0.000 1.385 26 I CB -0.343 37.639 38.000 -0.029 0.000 1.064 26 I HN 0.341 nan 8.210 nan 0.000 0.414 27 A N 0.873 123.591 122.820 -0.170 0.000 1.908 27 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 27 A C 2.557 179.979 177.584 -0.270 0.000 1.181 27 A CA 1.941 53.869 52.037 -0.181 0.000 0.627 27 A CB -0.868 18.036 19.000 -0.160 0.000 0.818 27 A HN 0.429 nan 8.150 nan 0.000 0.445 28 A N -0.380 122.152 122.820 -0.481 0.000 1.902 28 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 28 A C 2.106 179.577 177.584 -0.190 0.000 1.181 28 A CA 1.842 53.636 52.037 -0.405 0.000 0.623 28 A CB -0.336 18.363 19.000 -0.501 0.000 0.818 28 A HN 0.364 nan 8.150 nan 0.000 0.443 29 K N -0.175 120.133 120.400 -0.154 0.000 2.057 29 K HA 0.018 4.336 4.320 -0.003 0.000 0.206 29 K C 1.941 178.496 176.600 -0.074 0.000 1.050 29 K CA 0.985 57.219 56.287 -0.088 0.000 0.935 29 K CB -0.741 31.719 32.500 -0.068 0.000 0.715 29 K HN 0.545 nan 8.250 nan 0.000 0.439 30 L N 0.900 122.073 121.223 -0.083 0.000 2.012 30 L HA -0.225 4.114 4.340 -0.003 0.000 0.210 30 L C 2.582 179.436 176.870 -0.027 0.000 1.073 30 L CA 1.329 56.137 54.840 -0.054 0.000 0.748 30 L CB -0.437 41.604 42.059 -0.031 0.000 0.891 30 L HN 0.090 nan 8.230 nan 0.000 0.431 31 K N 0.616 120.991 120.400 -0.041 0.000 2.002 31 K HA -0.210 4.109 4.320 -0.003 0.000 0.209 31 K C 1.902 178.490 176.600 -0.020 0.000 1.048 31 K CA 1.571 57.843 56.287 -0.025 0.000 0.930 31 K CB -0.178 32.302 32.500 -0.032 0.000 0.714 31 K HN 0.195 nan 8.250 nan 0.000 0.438 32 E N -0.661 119.520 120.200 -0.032 0.000 2.086 32 E HA -0.251 4.098 4.350 -0.003 0.000 0.200 32 E C 1.729 178.322 176.600 -0.012 0.000 1.012 32 E CA 1.538 57.926 56.400 -0.020 0.000 0.812 32 E CB -0.256 29.429 29.700 -0.026 0.000 0.743 32 E HN 0.469 nan 8.360 nan 0.000 0.453 33 A N -0.725 122.087 122.820 -0.014 0.000 2.168 33 A HA 0.106 4.425 4.320 -0.003 0.000 0.215 33 A C 1.770 179.357 177.584 0.004 0.000 1.152 33 A CA 1.332 53.366 52.037 -0.005 0.000 0.716 33 A CB -0.094 18.898 19.000 -0.013 0.000 0.794 33 A HN 0.435 nan 8.150 nan 0.000 0.465 34 G N -2.843 105.960 108.800 0.004 0.000 2.260 34 G HA2 0.220 4.179 3.960 -0.003 0.000 0.179 34 G HA3 0.220 4.179 3.960 -0.003 0.000 0.179 34 G C 0.384 175.285 174.900 0.002 0.000 1.002 34 G CA 0.057 45.159 45.100 0.004 0.000 0.677 34 G HN 1.402 nan 8.290 nan 0.000 0.486 35 A N 0.284 123.113 122.820 0.015 0.000 2.386 35 A HA 0.611 4.930 4.320 -0.003 0.000 0.248 35 A C 0.392 177.958 177.584 -0.031 0.000 1.082 35 A CA 0.429 52.472 52.037 0.011 0.000 0.789 35 A CB 0.424 19.478 19.000 0.090 0.000 1.025 35 A HN 0.457 nan 8.150 nan 0.000 0.490 36 E N 1.013 121.147 120.200 -0.110 0.000 2.229 36 E HA 0.453 4.801 4.350 -0.003 0.000 0.283 36 E C -1.203 175.340 176.600 -0.096 0.000 1.030 36 E CA -0.307 56.017 56.400 -0.126 0.000 0.836 36 E CB 0.798 30.344 29.700 -0.257 0.000 1.068 36 E HN 0.385 nan 8.360 nan 0.000 0.401 37 V N 3.112 123.065 119.914 0.064 0.000 2.513 37 V HA 0.592 4.711 4.120 -0.003 0.000 0.299 37 V C -0.107 176.176 176.094 0.313 0.000 1.035 37 V CA -0.686 61.707 62.300 0.156 0.000 0.889 37 V CB 1.449 33.335 31.823 0.105 0.000 0.988 37 V HN 0.786 nan 8.190 nan 0.000 0.440 38 A N 5.675 128.741 122.820 0.409 0.000 2.337 38 A HA 0.922 5.241 4.320 -0.003 0.000 0.329 38 A C -0.938 176.807 177.584 0.268 0.000 1.146 38 A CA -0.569 51.694 52.037 0.377 0.000 0.800 38 A CB 0.904 20.162 19.000 0.430 0.000 1.220 38 A HN 0.785 nan 8.150 nan 0.000 0.472 39 L N 1.932 123.304 121.223 0.248 0.000 2.346 39 L HA 0.604 4.943 4.340 -0.003 0.000 0.276 39 L C 0.308 177.326 176.870 0.247 0.000 1.006 39 L CA -0.579 54.392 54.840 0.219 0.000 0.817 39 L CB 2.260 44.445 42.059 0.210 0.000 1.272 39 L HN 0.805 nan 8.230 nan 0.000 0.421 40 S N 1.467 117.270 115.700 0.172 0.000 2.472 40 S HA 0.713 5.181 4.470 -0.003 0.000 0.303 40 S C -0.872 173.790 174.600 0.104 0.000 1.099 40 S CA -0.640 57.620 58.200 0.100 0.000 1.077 40 S CB 1.355 64.543 63.200 -0.021 0.000 1.031 40 S HN 0.495 nan 8.310 nan 0.000 0.487 41 Y N 0.249 120.573 120.300 0.039 0.000 2.587 41 Y HA 0.563 5.111 4.550 -0.003 0.000 0.337 41 Y C 1.249 177.151 175.900 0.003 0.000 1.065 41 Y CA -1.250 56.857 58.100 0.012 0.000 1.126 41 Y CB 1.165 39.624 38.460 -0.001 0.000 1.279 41 Y HN 0.662 nan 8.280 nan 0.000 0.489 42 Q N 1.426 121.253 119.800 0.045 0.000 2.096 42 Q HA 0.352 4.690 4.340 -0.003 0.000 0.197 42 Q C -0.361 175.603 176.000 -0.061 0.000 0.964 42 Q CA 1.103 56.877 55.803 -0.048 0.000 0.838 42 Q CB 0.148 28.876 28.738 -0.016 0.000 0.906 42 Q HN 0.871 nan 8.270 nan 0.000 0.444 43 A N 0.106 122.985 122.820 0.098 0.000 2.549 43 A HA 0.277 4.595 4.320 -0.003 0.000 0.297 43 A C 0.329 178.077 177.584 0.273 0.000 1.061 43 A CA -0.270 51.829 52.037 0.102 0.000 0.690 43 A CB 1.121 20.142 19.000 0.035 0.000 1.287 43 A HN 0.308 nan 8.150 nan 0.000 0.402 44 E N 2.793 123.117 120.200 0.206 0.000 2.200 44 E HA -0.372 3.976 4.350 -0.003 0.000 0.211 44 E C 1.435 178.081 176.600 0.075 0.000 1.048 44 E CA 2.261 58.763 56.400 0.170 0.000 0.851 44 E CB -0.758 28.990 29.700 0.079 0.000 0.747 44 E HN 0.883 nan 8.360 nan 0.000 0.462 45 R N 0.868 121.396 120.500 0.048 0.000 2.193 45 R HA -0.008 4.331 4.340 -0.003 0.000 0.229 45 R C 2.439 178.722 176.300 -0.030 0.000 1.110 45 R CA 1.560 57.661 56.100 0.001 0.000 0.988 45 R CB -0.591 29.708 30.300 -0.001 0.000 0.871 45 R HN 0.286 nan 8.270 nan 0.000 0.458 46 L N 0.072 121.289 121.223 -0.011 0.000 2.567 46 L HA 0.186 4.524 4.340 -0.003 0.000 0.225 46 L C 2.200 178.857 176.870 -0.356 0.000 1.119 46 L CA -0.238 54.546 54.840 -0.094 0.000 0.871 46 L CB -0.147 41.936 42.059 0.041 0.000 1.036 46 L HN 0.050 nan 8.230 nan 0.000 0.459 47 R N 1.025 121.240 120.500 -0.475 0.000 2.112 47 R HA -0.186 4.152 4.340 -0.003 0.000 0.242 47 R C -0.307 175.763 176.300 -0.383 0.000 1.137 47 R CA 1.964 57.681 56.100 -0.638 0.000 0.944 47 R CB -1.885 28.219 30.300 -0.326 0.000 0.857 47 R HN 0.293 nan 8.270 nan 0.000 0.435 48 P HA -0.102 nan 4.420 nan 0.000 0.215 48 P C 1.217 178.416 177.300 -0.168 0.000 1.153 48 P CA 1.058 64.058 63.100 -0.166 0.000 0.853 48 P CB -0.044 31.586 31.700 -0.118 0.000 0.788 49 E N -0.409 119.686 120.200 -0.175 0.000 2.051 49 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 49 E C 2.103 178.587 176.600 -0.193 0.000 0.991 49 E CA 1.419 57.718 56.400 -0.169 0.000 0.799 49 E CB -0.906 28.705 29.700 -0.148 0.000 0.748 49 E HN 0.053 nan 8.360 nan 0.000 0.449 50 A N 1.481 124.152 122.820 -0.248 0.000 1.884 50 A HA -0.290 4.028 4.320 -0.003 0.000 0.219 50 A C 2.076 179.560 177.584 -0.167 0.000 1.197 50 A CA 2.197 54.094 52.037 -0.233 0.000 0.637 50 A CB -0.721 17.984 19.000 -0.492 0.000 0.827 50 A HN 0.289 nan 8.150 nan 0.000 0.450 51 E N -0.679 119.405 120.200 -0.192 0.000 2.077 51 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 51 E C 2.046 178.590 176.600 -0.094 0.000 0.989 51 E CA 1.233 57.557 56.400 -0.127 0.000 0.800 51 E CB -0.060 29.563 29.700 -0.128 0.000 0.746 51 E HN 0.350 nan 8.360 nan 0.000 0.452 52 K N 0.562 120.894 120.400 -0.113 0.000 2.097 52 K HA -0.072 4.246 4.320 -0.003 0.000 0.205 52 K C 2.169 178.703 176.600 -0.110 0.000 1.050 52 K CA 0.735 56.961 56.287 -0.102 0.000 0.938 52 K CB -0.347 32.083 32.500 -0.116 0.000 0.718 52 K HN 0.215 nan 8.250 nan 0.000 0.442 53 L N 0.449 121.579 121.223 -0.156 0.000 2.017 53 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 53 L C 2.526 179.443 176.870 0.078 0.000 1.073 53 L CA 1.362 56.099 54.840 -0.171 0.000 0.745 53 L CB -0.743 41.180 42.059 -0.227 0.000 0.894 53 L HN 0.089 nan 8.230 nan 0.000 0.432 54 A N -0.204 122.646 122.820 0.051 0.000 1.940 54 A HA -0.248 4.071 4.320 -0.003 0.000 0.219 54 A C 2.326 179.947 177.584 0.060 0.000 1.176 54 A CA 1.820 53.902 52.037 0.074 0.000 0.631 54 A CB -0.524 18.491 19.000 0.025 0.000 0.814 54 A HN 0.479 nan 8.150 nan 0.000 0.446 55 E N 0.788 121.002 120.200 0.024 0.000 2.051 55 E HA -0.182 4.167 4.350 -0.003 0.000 0.192 55 E C 2.100 178.731 176.600 0.052 0.000 0.991 55 E CA 1.578 57.991 56.400 0.021 0.000 0.799 55 E CB -0.468 29.228 29.700 -0.008 0.000 0.748 55 E HN 0.452 nan 8.360 nan 0.000 0.449 56 A N 1.195 124.059 122.820 0.073 0.000 1.972 56 A HA -0.075 4.244 4.320 -0.003 0.000 0.219 56 A C 2.455 180.153 177.584 0.191 0.000 1.169 56 A CA 1.069 53.185 52.037 0.130 0.000 0.635 56 A CB -0.528 18.557 19.000 0.141 0.000 0.810 56 A HN 0.337 nan 8.150 nan 0.000 0.446 57 L N -1.719 119.628 121.223 0.207 0.000 2.395 57 L HA 0.135 4.474 4.340 -0.003 0.000 0.218 57 L C 1.646 178.563 176.870 0.078 0.000 1.130 57 L CA 0.684 55.608 54.840 0.139 0.000 0.826 57 L CB -0.167 41.974 42.059 0.136 0.000 0.941 57 L HN 0.602 nan 8.230 nan 0.000 0.451 58 G N -0.263 108.580 108.800 0.071 0.000 2.131 58 G HA2 0.017 3.976 3.960 -0.003 0.000 0.201 58 G HA3 0.017 3.976 3.960 -0.003 0.000 0.201 58 G C 0.426 175.352 174.900 0.044 0.000 1.000 58 G CA -0.203 44.925 45.100 0.047 0.000 0.680 58 G HN 0.780 nan 8.290 nan 0.000 0.514 59 G N -1.594 107.237 108.800 0.052 0.000 2.885 59 G HA2 0.598 4.556 3.960 -0.003 0.000 0.685 59 G HA3 0.598 4.556 3.960 -0.003 0.000 0.685 59 G C -0.329 174.613 174.900 0.070 0.000 1.216 59 G CA 0.919 46.049 45.100 0.049 0.000 0.790 59 G HN 2.553 nan 8.290 nan 0.000 0.631 60 A N 2.191 125.052 122.820 0.069 0.000 2.565 60 A HA 0.745 5.063 4.320 -0.003 0.000 0.298 60 A C -0.171 177.448 177.584 0.058 0.000 1.062 60 A CA -0.628 51.468 52.037 0.099 0.000 0.723 60 A CB 0.953 20.026 19.000 0.122 0.000 1.282 60 A HN 1.554 nan 8.150 nan 0.000 0.400 61 L N 1.923 123.190 121.223 0.073 0.000 2.483 61 L HA 0.297 4.636 4.340 -0.003 0.000 0.276 61 L C -0.398 176.396 176.870 -0.127 0.000 1.213 61 L CA 0.258 55.048 54.840 -0.083 0.000 0.843 61 L CB 0.375 42.379 42.059 -0.092 0.000 1.107 61 L HN 0.623 nan 8.230 nan 0.000 0.487 62 L N 2.702 123.720 121.223 -0.342 0.000 2.362 62 L HA 0.589 4.927 4.340 -0.003 0.000 0.271 62 L C -0.990 175.554 176.870 -0.543 0.000 1.002 62 L CA -0.453 54.272 54.840 -0.191 0.000 0.818 62 L CB 1.889 43.936 42.059 -0.020 0.000 1.298 62 L HN 0.339 nan 8.230 nan 0.000 0.420 63 F N 0.442 120.427 119.950 0.059 0.000 2.599 63 F HA 0.570 5.095 4.527 -0.003 0.000 0.311 63 F C -0.150 175.440 175.800 -0.350 0.000 1.076 63 F CA -0.748 57.199 58.000 -0.088 0.000 0.937 63 F CB 2.012 40.912 39.000 -0.166 0.000 1.282 63 F HN 0.282 nan 8.300 nan 0.000 0.460 64 R N 1.587 121.914 120.500 -0.289 0.000 2.393 64 R HA 0.885 5.224 4.340 -0.003 0.000 0.310 64 R C -1.611 174.494 176.300 -0.325 0.000 0.968 64 R CA -0.618 55.041 56.100 -0.735 0.000 0.867 64 R CB 1.454 31.405 30.300 -0.581 0.000 1.124 64 R HN 0.850 nan 8.270 nan 0.000 0.450 65 A N 3.682 126.316 122.820 -0.309 0.000 2.491 65 A HA 0.213 4.531 4.320 -0.003 0.000 0.293 65 A C -1.729 175.787 177.584 -0.113 0.000 1.047 65 A CA -0.827 51.119 52.037 -0.152 0.000 0.735 65 A CB 1.606 20.540 19.000 -0.110 0.000 1.281 65 A HN 0.708 nan 8.150 nan 0.000 0.398 66 D N 2.465 122.822 120.400 -0.073 0.000 2.232 66 D HA 0.316 4.954 4.640 -0.003 0.000 0.242 66 D C 1.385 177.682 176.300 -0.006 0.000 1.093 66 D CA 0.095 54.067 54.000 -0.047 0.000 0.845 66 D CB 1.944 42.715 40.800 -0.049 0.000 1.124 66 D HN 0.631 nan 8.370 nan 0.000 0.467 67 V N 1.922 121.845 119.914 0.015 0.000 3.141 67 V HA -0.091 4.027 4.120 -0.003 0.000 0.265 67 V C 1.813 177.958 176.094 0.084 0.000 1.126 67 V CA 1.767 64.103 62.300 0.060 0.000 1.141 67 V CB -1.262 30.611 31.823 0.084 0.000 0.743 67 V HN 0.675 nan 8.190 nan 0.000 0.492 68 T N -2.919 111.671 114.554 0.059 0.000 3.085 68 T HA 0.056 4.405 4.350 -0.003 0.000 0.263 68 T C 0.880 175.615 174.700 0.057 0.000 1.127 68 T CA 0.344 62.485 62.100 0.069 0.000 1.103 68 T CB -0.242 68.649 68.868 0.038 0.000 0.921 68 T HN 0.522 nan 8.240 nan 0.000 0.510 69 Q N 1.724 121.549 119.800 0.042 0.000 2.431 69 Q HA 0.305 4.643 4.340 -0.003 0.000 0.249 69 Q C -0.084 175.941 176.000 0.042 0.000 1.025 69 Q CA -0.378 55.444 55.803 0.031 0.000 0.835 69 Q CB 1.554 30.298 28.738 0.009 0.000 1.207 69 Q HN 0.327 nan 8.270 nan 0.000 0.490 70 D N 1.815 122.245 120.400 0.051 0.000 2.149 70 D HA -0.200 4.438 4.640 -0.003 0.000 0.198 70 D C 1.571 177.896 176.300 0.041 0.000 0.990 70 D CA 1.246 55.279 54.000 0.055 0.000 0.839 70 D CB 0.530 41.363 40.800 0.056 0.000 0.948 70 D HN 0.597 nan 8.370 nan 0.000 0.460 71 E N 1.639 121.856 120.200 0.029 0.000 2.077 71 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 71 E C 1.619 178.230 176.600 0.019 0.000 0.989 71 E CA 0.965 57.378 56.400 0.021 0.000 0.800 71 E CB -0.680 29.029 29.700 0.014 0.000 0.746 71 E HN 0.396 nan 8.360 nan 0.000 0.452 72 E N 0.833 121.041 120.200 0.014 0.000 2.150 72 E HA -0.045 4.304 4.350 -0.003 0.000 0.193 72 E C 2.449 179.054 176.600 0.009 0.000 0.985 72 E CA 0.751 57.151 56.400 -0.000 0.000 0.814 72 E CB -0.118 29.572 29.700 -0.017 0.000 0.752 72 E HN 0.275 nan 8.360 nan 0.000 0.466 73 L N 1.197 122.448 121.223 0.046 0.000 2.056 73 L HA -0.170 4.169 4.340 -0.003 0.000 0.207 73 L C 1.984 178.950 176.870 0.160 0.000 1.078 73 L CA 0.873 55.781 54.840 0.113 0.000 0.749 73 L CB -0.352 41.780 42.059 0.122 0.000 0.901 73 L HN 0.054 nan 8.230 nan 0.000 0.433 74 D N 0.461 120.915 120.400 0.091 0.000 2.123 74 D HA -0.174 4.465 4.640 -0.003 0.000 0.196 74 D C 2.196 178.530 176.300 0.057 0.000 0.992 74 D CA 1.578 55.624 54.000 0.077 0.000 0.833 74 D CB 0.018 40.840 40.800 0.037 0.000 0.954 74 D HN 0.316 nan 8.370 nan 0.000 0.455 75 A N 0.768 123.599 122.820 0.020 0.000 1.930 75 A HA -0.112 4.207 4.320 -0.003 0.000 0.217 75 A C 2.142 179.670 177.584 -0.093 0.000 1.175 75 A CA 0.830 52.859 52.037 -0.014 0.000 0.627 75 A CB -0.612 18.387 19.000 -0.002 0.000 0.815 75 A HN 0.233 nan 8.150 nan 0.000 0.443 76 L N -1.285 119.849 121.223 -0.149 0.000 1.989 76 L HA -0.111 4.228 4.340 -0.003 0.000 0.211 76 L C 2.129 178.618 176.870 -0.634 0.000 1.071 76 L CA 2.174 56.745 54.840 -0.449 0.000 0.749 76 L CB -0.858 40.943 42.059 -0.429 0.000 0.890 76 L HN 0.339 nan 8.230 nan 0.000 0.431 77 F N -0.384 119.414 119.950 -0.253 0.000 2.293 77 F HA 0.048 4.573 4.527 -0.003 0.000 0.297 77 F C 2.443 178.128 175.800 -0.191 0.000 1.089 77 F CA 0.983 58.851 58.000 -0.221 0.000 1.377 77 F CB -0.932 37.987 39.000 -0.135 0.000 1.051 77 F HN 0.199 nan 8.300 nan 0.000 0.511 78 A N 0.374 123.191 122.820 -0.005 0.000 1.877 78 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 78 A C 2.576 180.105 177.584 -0.092 0.000 1.186 78 A CA 1.870 53.890 52.037 -0.028 0.000 0.620 78 A CB -1.590 17.405 19.000 -0.008 0.000 0.822 78 A HN 0.391 nan 8.150 nan 0.000 0.443 79 G N -0.623 108.075 108.800 -0.170 0.000 2.446 79 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.217 79 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.217 79 G C 1.533 176.253 174.900 -0.299 0.000 1.168 79 G CA 1.302 46.318 45.100 -0.140 0.000 0.771 79 G HN 0.327 nan 8.290 nan 0.000 0.551 80 V N 0.816 120.340 119.914 -0.650 0.000 2.343 80 V HA -0.149 3.969 4.120 -0.003 0.000 0.247 80 V C 2.698 178.631 176.094 -0.269 0.000 1.051 80 V CA 2.282 64.218 62.300 -0.606 0.000 1.036 80 V CB -0.355 31.081 31.823 -0.644 0.000 0.654 80 V HN 0.463 nan 8.190 nan 0.000 0.451 81 K N -0.122 120.204 120.400 -0.123 0.000 2.057 81 K HA -0.247 4.072 4.320 -0.003 0.000 0.207 81 K C 2.293 178.889 176.600 -0.007 0.000 1.049 81 K CA 1.739 58.020 56.287 -0.010 0.000 0.931 81 K CB -0.199 32.310 32.500 0.016 0.000 0.714 81 K HN 0.421 nan 8.250 nan 0.000 0.440 82 E N 0.498 120.678 120.200 -0.033 0.000 2.051 82 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 82 E C 1.733 178.334 176.600 0.001 0.000 0.991 82 E CA 1.488 57.884 56.400 -0.006 0.000 0.799 82 E CB -0.107 29.592 29.700 -0.001 0.000 0.748 82 E HN 0.423 nan 8.360 nan 0.000 0.449 83 A N -0.262 122.524 122.820 -0.057 0.000 1.898 83 A HA -0.066 4.253 4.320 -0.003 0.000 0.214 83 A C 1.769 179.424 177.584 0.118 0.000 1.183 83 A CA 1.043 53.044 52.037 -0.060 0.000 0.622 83 A CB -0.339 18.522 19.000 -0.231 0.000 0.824 83 A HN 0.248 nan 8.150 nan 0.000 0.444 84 F N -1.758 118.216 119.950 0.038 0.000 2.653 84 F HA 0.348 4.873 4.527 -0.003 0.000 0.288 84 F C 2.156 177.959 175.800 0.004 0.000 1.121 84 F CA 0.041 58.051 58.000 0.018 0.000 1.384 84 F CB -0.588 38.416 39.000 0.007 0.000 1.115 84 F HN 0.381 nan 8.300 nan 0.000 0.599 85 G N 0.061 108.969 108.800 0.181 0.000 2.328 85 G HA2 -0.111 3.848 3.960 -0.003 0.000 0.256 85 G HA3 -0.111 3.848 3.960 -0.003 0.000 0.256 85 G C 0.692 175.644 174.900 0.087 0.000 1.014 85 G CA 0.309 45.470 45.100 0.101 0.000 0.620 85 G HN 0.889 nan 8.290 nan 0.000 0.530 86 G N -1.553 107.319 108.800 0.121 0.000 2.550 86 G HA2 0.692 4.650 3.960 -0.003 0.000 0.293 86 G HA3 0.692 4.650 3.960 -0.003 0.000 0.293 86 G C -2.086 172.873 174.900 0.097 0.000 1.402 86 G CA -0.037 45.108 45.100 0.075 0.000 0.784 86 G HN 1.123 nan 8.290 nan 0.000 0.482 87 L N -0.190 121.058 121.223 0.043 0.000 2.388 87 L HA 0.654 4.992 4.340 -0.003 0.000 0.264 87 L C -0.040 176.763 176.870 -0.111 0.000 0.998 87 L CA -0.605 54.247 54.840 0.019 0.000 0.817 87 L CB 2.207 44.336 42.059 0.116 0.000 1.338 87 L HN 0.635 nan 8.230 nan 0.000 0.414 88 D N 1.936 122.167 120.400 -0.282 0.000 2.525 88 D HA 0.085 4.724 4.640 -0.003 0.000 0.248 88 D C -0.807 175.251 176.300 -0.403 0.000 1.000 88 D CA 1.057 54.738 54.000 -0.531 0.000 0.923 88 D CB 0.715 40.872 40.800 -1.071 0.000 1.101 88 D HN 0.283 nan 8.370 nan 0.000 0.493 89 Y N 0.351 120.660 120.300 0.015 0.000 2.442 89 Y HA 0.527 5.075 4.550 -0.002 0.000 0.344 89 Y C -0.639 175.297 175.900 0.060 0.000 0.976 89 Y CA -1.240 56.873 58.100 0.023 0.000 1.040 89 Y CB 1.751 40.212 38.460 0.001 0.000 1.228 89 Y HN -0.250 nan 8.280 nan 0.000 0.451 90 L N 3.409 124.767 121.223 0.226 0.000 2.376 90 L HA 0.799 5.137 4.340 -0.003 0.000 0.275 90 L C -1.530 175.435 176.870 0.159 0.000 0.987 90 L CA -0.698 54.254 54.840 0.187 0.000 0.828 90 L CB 1.609 43.781 42.059 0.187 0.000 1.249 90 L HN 0.449 nan 8.230 nan 0.000 0.409 91 V N 4.879 124.881 119.914 0.147 0.000 2.370 91 V HA 0.341 4.460 4.120 -0.003 0.000 0.283 91 V C -0.316 175.874 176.094 0.160 0.000 1.023 91 V CA -0.568 61.808 62.300 0.127 0.000 0.857 91 V CB 1.082 32.957 31.823 0.087 0.000 0.985 91 V HN 0.757 nan 8.190 nan 0.000 0.443 92 H N 5.241 124.347 119.070 0.060 0.000 2.623 92 H HA 0.621 5.175 4.556 -0.003 0.000 0.299 92 H C -0.344 175.015 175.328 0.050 0.000 1.052 92 H CA -0.379 55.702 56.048 0.055 0.000 1.231 92 H CB 1.484 31.273 29.762 0.045 0.000 1.389 92 H HN 0.695 nan 8.280 nan 0.000 0.469 93 A N 7.847 130.545 122.820 -0.203 0.000 3.214 93 A HA 0.382 4.701 4.320 -0.003 0.000 0.304 93 A C -0.653 176.810 177.584 -0.201 0.000 0.969 93 A CA -0.458 51.493 52.037 -0.144 0.000 0.986 93 A CB -0.384 18.602 19.000 -0.024 0.000 1.073 93 A HN 0.622 nan 8.150 nan 0.000 0.487 94 I N 0.863 121.192 120.570 -0.402 0.000 2.499 94 I HA 0.676 4.845 4.170 -0.003 0.000 0.288 94 I C -0.066 175.962 176.117 -0.148 0.000 1.048 94 I CA -0.381 60.766 61.300 -0.254 0.000 1.062 94 I CB 2.179 40.019 38.000 -0.268 0.000 1.238 94 I HN 0.434 nan 8.210 nan 0.000 0.426 95 A N 5.712 128.521 122.820 -0.019 0.000 2.594 95 A HA 0.892 5.210 4.320 -0.003 0.000 0.295 95 A C -1.922 175.747 177.584 0.142 0.000 1.071 95 A CA -0.435 51.628 52.037 0.044 0.000 0.685 95 A CB 1.953 20.964 19.000 0.018 0.000 1.285 95 A HN 0.557 nan 8.150 nan 0.000 0.405 96 F N 0.392 120.308 119.950 -0.056 0.000 2.635 96 F HA 0.704 5.229 4.527 -0.003 0.000 0.314 96 F C -0.604 175.151 175.800 -0.076 0.000 1.119 96 F CA 0.161 58.126 58.000 -0.058 0.000 1.000 96 F CB 1.711 40.690 39.000 -0.036 0.000 1.278 96 F HN 1.221 nan 8.300 nan 0.000 0.446 97 A N 5.535 127.731 122.820 -1.040 0.000 2.449 97 A HA 0.849 5.167 4.320 -0.003 0.000 0.302 97 A C -3.062 173.743 177.584 -1.297 0.000 1.048 97 A CA -1.950 49.535 52.037 -0.919 0.000 0.708 97 A CB 1.526 20.230 19.000 -0.492 0.000 1.274 97 A HN 0.432 nan 8.150 nan 0.000 0.410 98 P HA 0.077 nan 4.420 nan 0.000 0.266 98 P C 0.955 178.114 177.300 -0.235 0.000 1.195 98 P CA -0.052 62.839 63.100 -0.349 0.000 0.768 98 P CB 0.505 32.170 31.700 -0.058 0.000 0.838 99 R N 2.506 122.939 120.500 -0.111 0.000 2.140 99 R HA -0.269 4.069 4.340 -0.003 0.000 0.250 99 R C 1.171 177.446 176.300 -0.041 0.000 1.150 99 R CA 2.020 58.084 56.100 -0.060 0.000 0.966 99 R CB -0.098 30.204 30.300 0.003 0.000 0.869 99 R HN 0.476 nan 8.270 nan 0.000 0.445 100 E N -0.308 119.879 120.200 -0.022 0.000 2.152 100 E HA -0.056 4.292 4.350 -0.003 0.000 0.192 100 E C 1.723 178.319 176.600 -0.006 0.000 0.983 100 E CA 1.146 57.544 56.400 -0.003 0.000 0.818 100 E CB -0.121 29.586 29.700 0.010 0.000 0.758 100 E HN 0.456 nan 8.360 nan 0.000 0.467 101 A N 0.626 123.430 122.820 -0.026 0.000 1.969 101 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 101 A C 1.955 179.533 177.584 -0.009 0.000 1.169 101 A CA 1.123 53.154 52.037 -0.010 0.000 0.635 101 A CB -0.204 18.776 19.000 -0.035 0.000 0.810 101 A HN 0.107 nan 8.150 nan 0.000 0.445 102 M N -0.611 118.958 119.600 -0.051 0.000 2.388 102 M HA 0.021 4.500 4.480 -0.003 0.000 0.265 102 M C 1.520 177.827 176.300 0.010 0.000 1.088 102 M CA 0.933 56.209 55.300 -0.039 0.000 1.134 102 M CB -1.103 31.446 32.600 -0.085 0.000 1.384 102 M HN 0.486 nan 8.290 nan 0.000 0.447 103 E N -0.058 120.147 120.200 0.009 0.000 2.371 103 E HA 0.061 4.409 4.350 -0.003 0.000 0.194 103 E C 1.470 178.092 176.600 0.036 0.000 1.012 103 E CA 0.475 56.889 56.400 0.024 0.000 0.860 103 E CB 0.315 30.026 29.700 0.017 0.000 0.811 103 E HN 0.491 nan 8.360 nan 0.000 0.502 104 G N 0.602 109.426 108.800 0.040 0.000 3.410 104 G HA2 0.334 4.293 3.960 -0.003 0.000 0.189 104 G HA3 0.334 4.293 3.960 -0.003 0.000 0.189 104 G C -0.222 174.718 174.900 0.067 0.000 1.404 104 G CA -0.571 44.557 45.100 0.046 0.000 0.898 104 G HN -0.092 nan 8.290 nan 0.000 0.650 105 R N -0.886 119.654 120.500 0.066 0.000 2.540 105 R HA 0.340 4.678 4.340 -0.003 0.000 0.287 105 R C 0.590 176.964 176.300 0.123 0.000 0.980 105 R CA -0.740 55.416 56.100 0.095 0.000 0.966 105 R CB 1.582 31.923 30.300 0.069 0.000 1.106 105 R HN 0.521 nan 8.270 nan 0.000 0.480 106 Y N 2.251 122.585 120.300 0.055 0.000 2.128 106 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 106 Y C 1.859 177.806 175.900 0.077 0.000 1.154 106 Y CA 1.593 59.739 58.100 0.077 0.000 1.149 106 Y CB -0.153 38.360 38.460 0.087 0.000 0.976 106 Y HN 0.675 nan 8.280 nan 0.000 0.505 107 I N 0.027 120.551 120.570 -0.077 0.000 2.423 107 I HA -0.303 3.866 4.170 -0.003 0.000 0.254 107 I C 1.044 177.069 176.117 -0.153 0.000 1.151 107 I CA 1.931 63.137 61.300 -0.156 0.000 1.421 107 I CB -0.257 37.726 38.000 -0.029 0.000 1.079 107 I HN 0.209 nan 8.210 nan 0.000 0.431 108 D N 0.571 120.919 120.400 -0.086 0.000 2.340 108 D HA 0.030 4.668 4.640 -0.003 0.000 0.220 108 D C 0.467 176.730 176.300 -0.061 0.000 1.039 108 D CA 0.282 54.247 54.000 -0.059 0.000 0.866 108 D CB -0.076 40.714 40.800 -0.016 0.000 0.913 108 D HN 0.270 nan 8.370 nan 0.000 0.523 109 T N 1.726 116.223 114.554 -0.096 0.000 2.867 109 T HA 0.110 4.459 4.350 -0.003 0.000 0.297 109 T C 0.844 175.525 174.700 -0.032 0.000 0.989 109 T CA -0.107 61.975 62.100 -0.030 0.000 1.159 109 T CB 1.009 69.899 68.868 0.038 0.000 0.928 109 T HN -0.034 nan 8.240 nan 0.000 0.538 110 R N 1.866 122.373 120.500 0.012 0.000 2.539 110 R HA 0.247 4.586 4.340 -0.003 0.000 0.275 110 R C 1.834 178.160 176.300 0.043 0.000 1.077 110 R CA -0.735 55.370 56.100 0.007 0.000 1.097 110 R CB 0.807 31.117 30.300 0.017 0.000 1.018 110 R HN 0.635 nan 8.270 nan 0.000 0.483 111 R N 1.860 122.362 120.500 0.003 0.000 2.094 111 R HA -0.247 4.092 4.340 -0.003 0.000 0.239 111 R C 2.028 178.391 176.300 0.105 0.000 1.137 111 R CA 2.281 58.387 56.100 0.011 0.000 0.943 111 R CB -0.017 30.264 30.300 -0.031 0.000 0.850 111 R HN 0.688 nan 8.270 nan 0.000 0.433 112 Q N 0.063 119.911 119.800 0.080 0.000 2.124 112 Q HA -0.181 4.158 4.340 -0.003 0.000 0.202 112 Q C 1.096 177.172 176.000 0.126 0.000 0.977 112 Q CA 1.672 57.532 55.803 0.094 0.000 0.850 112 Q CB -0.351 28.426 28.738 0.064 0.000 0.901 112 Q HN 0.385 nan 8.270 nan 0.000 0.429 113 D N 0.288 120.762 120.400 0.122 0.000 2.117 113 D HA -0.114 4.524 4.640 -0.003 0.000 0.198 113 D C 1.515 177.905 176.300 0.150 0.000 0.982 113 D CA 0.923 54.990 54.000 0.112 0.000 0.828 113 D CB -0.570 40.275 40.800 0.075 0.000 0.967 113 D HN 0.414 nan 8.370 nan 0.000 0.464 114 W N 1.298 122.596 121.300 -0.004 0.000 2.355 114 W HA -0.090 4.569 4.660 -0.003 0.000 0.309 114 W C 2.055 178.590 176.519 0.026 0.000 1.206 114 W CA 1.035 58.386 57.345 0.010 0.000 1.284 114 W CB -0.288 29.168 29.460 -0.007 0.000 1.145 114 W HN -0.100 nan 8.180 nan 0.000 0.502 115 L N -0.010 121.478 121.223 0.442 0.000 2.046 115 L HA -0.241 4.097 4.340 -0.003 0.000 0.208 115 L C 2.433 179.370 176.870 0.111 0.000 1.077 115 L CA 1.161 56.176 54.840 0.292 0.000 0.747 115 L CB -1.152 41.050 42.059 0.239 0.000 0.896 115 L HN 0.123 nan 8.230 nan 0.000 0.432 116 L N -0.106 121.183 121.223 0.110 0.000 2.056 116 L HA -0.096 4.242 4.340 -0.003 0.000 0.207 116 L C 2.636 179.560 176.870 0.091 0.000 1.078 116 L CA 1.891 56.800 54.840 0.114 0.000 0.749 116 L CB -0.718 41.439 42.059 0.164 0.000 0.901 116 L HN 0.139 nan 8.230 nan 0.000 0.433 117 A N -0.375 122.445 122.820 0.000 0.000 1.892 117 A HA -0.200 4.119 4.320 -0.003 0.000 0.218 117 A C 2.191 179.697 177.584 -0.129 0.000 1.188 117 A CA 2.046 54.022 52.037 -0.103 0.000 0.631 117 A CB -0.920 17.939 19.000 -0.235 0.000 0.822 117 A HN 0.434 nan 8.150 nan 0.000 0.447 118 L N -0.552 120.535 121.223 -0.227 0.000 2.093 118 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 118 L C 2.507 179.370 176.870 -0.013 0.000 1.085 118 L CA 2.208 56.922 54.840 -0.211 0.000 0.755 118 L CB -1.246 40.586 42.059 -0.379 0.000 0.904 118 L HN 0.698 nan 8.230 nan 0.000 0.435 119 E N -0.193 120.031 120.200 0.041 0.000 2.047 119 E HA -0.168 4.181 4.350 -0.003 0.000 0.191 119 E C 2.203 178.910 176.600 0.178 0.000 0.987 119 E CA 1.360 57.840 56.400 0.134 0.000 0.799 119 E CB 0.255 30.015 29.700 0.100 0.000 0.752 119 E HN 0.216 nan 8.360 nan 0.000 0.449 120 V N 0.341 120.340 119.914 0.140 0.000 2.407 120 V HA -0.141 3.978 4.120 -0.003 0.000 0.245 120 V C 2.174 178.357 176.094 0.148 0.000 1.041 120 V CA 1.837 64.227 62.300 0.150 0.000 1.040 120 V CB 0.005 31.937 31.823 0.181 0.000 0.671 120 V HN 0.221 nan 8.190 nan 0.000 0.455 121 S N -0.636 115.128 115.700 0.108 0.000 2.486 121 S HA 0.288 4.757 4.470 -0.003 0.000 0.220 121 S C 1.707 176.384 174.600 0.128 0.000 1.011 121 S CA 0.862 59.122 58.200 0.100 0.000 0.921 121 S CB 0.448 63.658 63.200 0.017 0.000 0.785 121 S HN 0.608 nan 8.310 nan 0.000 0.517 122 A N -0.075 122.799 122.820 0.089 0.000 1.989 122 A HA 0.328 4.647 4.320 -0.003 0.000 0.201 122 A C 1.636 179.251 177.584 0.051 0.000 1.720 122 A CA -0.001 52.072 52.037 0.060 0.000 0.956 122 A CB -1.001 18.013 19.000 0.023 0.000 1.094 122 A HN 0.339 nan 8.150 nan 0.000 0.561 123 Y N 2.762 123.060 120.300 -0.002 0.000 2.207 123 Y HA -0.264 4.284 4.550 -0.003 0.000 0.287 123 Y C 2.771 178.669 175.900 -0.002 0.000 1.156 123 Y CA 2.077 60.173 58.100 -0.005 0.000 1.182 123 Y CB -0.350 38.113 38.460 0.006 0.000 0.979 123 Y HN 0.410 nan 8.280 nan 0.000 0.521 124 S N -0.317 115.344 115.700 -0.066 0.000 2.420 124 S HA -0.247 4.221 4.470 -0.003 0.000 0.237 124 S C 1.990 176.445 174.600 -0.240 0.000 1.023 124 S CA 1.387 59.534 58.200 -0.088 0.000 0.991 124 S CB -1.125 62.184 63.200 0.181 0.000 0.792 124 S HN 0.463 nan 8.310 nan 0.000 0.488 125 L N 1.862 122.843 121.223 -0.403 0.000 2.046 125 L HA 0.017 4.356 4.340 -0.003 0.000 0.208 125 L C 2.483 179.121 176.870 -0.387 0.000 1.077 125 L CA 1.465 55.933 54.840 -0.619 0.000 0.747 125 L CB -0.707 40.997 42.059 -0.591 0.000 0.896 125 L HN 0.251 nan 8.230 nan 0.000 0.432 126 V N -0.008 119.664 119.914 -0.403 0.000 2.295 126 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 126 V C 2.797 178.630 176.094 -0.434 0.000 1.049 126 V CA 1.587 63.662 62.300 -0.375 0.000 1.024 126 V CB -1.595 30.018 31.823 -0.350 0.000 0.648 126 V HN 0.585 nan 8.190 nan 0.000 0.447 127 A N 0.805 123.230 122.820 -0.657 0.000 1.883 127 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 127 A C 2.420 179.840 177.584 -0.274 0.000 1.186 127 A CA 2.534 54.312 52.037 -0.430 0.000 0.624 127 A CB -0.830 17.949 19.000 -0.368 0.000 0.822 127 A HN 0.667 nan 8.150 nan 0.000 0.444 128 V N -2.648 117.138 119.914 -0.215 0.000 2.453 128 V HA 0.067 4.185 4.120 -0.003 0.000 0.247 128 V C 2.520 178.444 176.094 -0.284 0.000 1.048 128 V CA 1.603 63.811 62.300 -0.153 0.000 1.049 128 V CB -1.400 30.499 31.823 0.127 0.000 0.672 128 V HN 0.517 nan 8.190 nan 0.000 0.457 129 A N 0.977 123.663 122.820 -0.224 0.000 1.902 129 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 129 A C 2.511 179.957 177.584 -0.230 0.000 1.181 129 A CA 2.184 54.107 52.037 -0.190 0.000 0.623 129 A CB -0.716 18.195 19.000 -0.148 0.000 0.818 129 A HN 0.616 nan 8.150 nan 0.000 0.443 130 R N -0.429 119.925 120.500 -0.243 0.000 2.073 130 R HA -0.128 4.210 4.340 -0.003 0.000 0.234 130 R C 2.296 178.422 176.300 -0.290 0.000 1.134 130 R CA 1.762 57.734 56.100 -0.212 0.000 0.952 130 R CB -0.228 29.973 30.300 -0.165 0.000 0.850 130 R HN 0.515 nan 8.270 nan 0.000 0.433 131 R N -0.502 119.712 120.500 -0.478 0.000 2.153 131 R HA 0.039 4.377 4.340 -0.003 0.000 0.218 131 R C 2.166 177.981 176.300 -0.809 0.000 1.072 131 R CA 0.980 56.670 56.100 -0.683 0.000 0.990 131 R CB -0.036 29.656 30.300 -1.013 0.000 0.889 131 R HN 0.257 nan 8.270 nan 0.000 0.452 132 A N 0.982 123.345 122.820 -0.761 0.000 1.970 132 A HA -0.134 4.185 4.320 -0.003 0.000 0.216 132 A C 1.954 179.448 177.584 -0.150 0.000 1.170 132 A CA 0.836 52.669 52.037 -0.340 0.000 0.645 132 A CB -0.244 18.692 19.000 -0.107 0.000 0.816 132 A HN 0.349 nan 8.150 nan 0.000 0.447 133 E N 0.300 120.400 120.200 -0.167 0.000 2.086 133 E HA -0.209 4.139 4.350 -0.003 0.000 0.205 133 E C -0.670 175.888 176.600 -0.071 0.000 1.027 133 E CA 1.986 58.325 56.400 -0.101 0.000 0.830 133 E CB -0.588 29.050 29.700 -0.104 0.000 0.751 133 E HN 0.505 nan 8.360 nan 0.000 0.456 134 P HA -0.081 nan 4.420 nan 0.000 0.229 134 P C 1.072 178.359 177.300 -0.022 0.000 1.160 134 P CA 0.734 63.807 63.100 -0.046 0.000 0.777 134 P CB 0.122 31.793 31.700 -0.047 0.000 0.814 135 L N -1.158 120.059 121.223 -0.009 0.000 2.341 135 L HA 0.100 4.438 4.340 -0.003 0.000 0.214 135 L C 1.457 178.335 176.870 0.013 0.000 1.115 135 L CA 0.598 55.454 54.840 0.026 0.000 0.820 135 L CB -1.212 40.899 42.059 0.086 0.000 0.944 135 L HN -0.073 nan 8.230 nan 0.000 0.452 136 L N 0.723 121.944 121.223 -0.003 0.000 2.360 136 L HA 0.154 4.492 4.340 -0.003 0.000 0.276 136 L C 0.484 177.336 176.870 -0.029 0.000 1.121 136 L CA -0.039 54.792 54.840 -0.014 0.000 0.845 136 L CB 0.454 42.507 42.059 -0.011 0.000 1.143 136 L HN 0.113 nan 8.230 nan 0.000 0.452 137 R N 2.278 122.749 120.500 -0.048 0.000 2.531 137 R HA 0.143 4.481 4.340 -0.003 0.000 0.273 137 R C 0.162 176.437 176.300 -0.042 0.000 1.070 137 R CA -0.768 55.301 56.100 -0.051 0.000 1.112 137 R CB 0.577 30.833 30.300 -0.074 0.000 1.049 137 R HN 0.461 nan 8.270 nan 0.000 0.508 138 E N 1.007 121.187 120.200 -0.033 0.000 2.534 138 E HA -0.135 4.213 4.350 -0.003 0.000 0.264 138 E C 0.727 177.314 176.600 -0.022 0.000 0.981 138 E CA 1.596 57.981 56.400 -0.025 0.000 0.948 138 E CB 0.526 30.213 29.700 -0.022 0.000 0.934 138 E HN 0.803 nan 8.360 nan 0.000 0.459 139 G N 2.827 111.622 108.800 -0.008 0.000 2.184 139 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.264 139 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.264 139 G C 0.610 175.537 174.900 0.045 0.000 0.975 139 G CA 0.486 45.593 45.100 0.011 0.000 0.642 139 G HN 0.838 nan 8.290 nan 0.000 0.536 140 G N -0.559 108.252 108.800 0.019 0.000 2.616 140 G HA2 0.735 4.694 3.960 -0.003 0.000 0.268 140 G HA3 0.735 4.694 3.960 -0.003 0.000 0.268 140 G C 0.376 175.337 174.900 0.101 0.000 1.213 140 G CA 0.187 45.314 45.100 0.045 0.000 0.926 140 G HN 1.529 nan 8.290 nan 0.000 0.523 141 G N -1.553 107.346 108.800 0.165 0.000 2.646 141 G HA2 0.518 4.476 3.960 -0.003 0.000 0.291 141 G HA3 0.518 4.476 3.960 -0.003 0.000 0.291 141 G C -1.509 173.463 174.900 0.120 0.000 1.445 141 G CA -0.801 44.368 45.100 0.116 0.000 0.814 141 G HN 0.653 nan 8.290 nan 0.000 0.495 142 I N 0.427 121.039 120.570 0.069 0.000 2.465 142 I HA 0.591 4.760 4.170 -0.003 0.000 0.291 142 I C -0.624 175.523 176.117 0.051 0.000 1.014 142 I CA -1.249 60.092 61.300 0.068 0.000 1.093 142 I CB 2.128 40.151 38.000 0.039 0.000 1.267 142 I HN 0.340 nan 8.210 nan 0.000 0.431 143 V N 5.398 125.350 119.914 0.065 0.000 2.656 143 V HA 0.639 4.758 4.120 -0.003 0.000 0.307 143 V C -0.472 175.681 176.094 0.098 0.000 1.051 143 V CA 0.070 62.404 62.300 0.057 0.000 0.893 143 V CB 2.259 34.100 31.823 0.031 0.000 0.999 143 V HN 0.869 nan 8.190 nan 0.000 0.426 144 T N 5.728 120.342 114.554 0.101 0.000 2.883 144 T HA 0.745 5.093 4.350 -0.003 0.000 0.284 144 T C -1.265 173.500 174.700 0.108 0.000 1.041 144 T CA -0.551 61.648 62.100 0.165 0.000 1.007 144 T CB 1.465 70.464 68.868 0.218 0.000 1.220 144 T HN 0.589 nan 8.240 nan 0.000 0.552 145 L N 1.683 122.977 121.223 0.118 0.000 2.362 145 L HA 0.677 5.015 4.340 -0.003 0.000 0.275 145 L C 0.092 177.018 176.870 0.094 0.000 0.998 145 L CA -0.472 54.414 54.840 0.078 0.000 0.820 145 L CB 2.241 44.337 42.059 0.061 0.000 1.270 145 L HN 0.691 nan 8.230 nan 0.000 0.415 146 T N 0.996 115.594 114.554 0.073 0.000 2.716 146 T HA 0.637 4.985 4.350 -0.003 0.000 0.286 146 T C -2.012 172.786 174.700 0.163 0.000 1.052 146 T CA -0.333 61.831 62.100 0.107 0.000 1.024 146 T CB 1.473 70.367 68.868 0.043 0.000 1.349 146 T HN 0.386 nan 8.240 nan 0.000 0.525 147 Y N 0.559 120.871 120.300 0.020 0.000 2.544 147 Y HA 0.405 4.954 4.550 -0.002 0.000 0.342 147 Y C 0.287 176.218 175.900 0.050 0.000 1.062 147 Y CA -1.551 56.560 58.100 0.018 0.000 1.023 147 Y CB 1.171 39.601 38.460 -0.051 0.000 1.308 147 Y HN 0.760 nan 8.280 nan 0.000 0.457 148 Y N 2.621 122.464 120.300 -0.761 0.000 2.574 148 Y HA 0.151 4.699 4.550 -0.002 0.000 0.294 148 Y C 1.552 177.274 175.900 -0.296 0.000 1.142 148 Y CA 1.174 59.058 58.100 -0.360 0.000 1.314 148 Y CB -0.364 38.000 38.460 -0.160 0.000 0.991 148 Y HN 0.568 nan 8.280 nan 0.000 0.555 149 A N 1.013 123.266 122.820 -0.945 0.000 2.178 149 A HA -0.181 4.138 4.320 -0.003 0.000 0.218 149 A C 2.415 179.908 177.584 -0.152 0.000 1.157 149 A CA 1.460 53.177 52.037 -0.534 0.000 0.689 149 A CB -1.161 17.705 19.000 -0.222 0.000 0.787 149 A HN 0.710 nan 8.150 nan 0.000 0.465 150 S N -0.204 115.463 115.700 -0.055 0.000 2.402 150 S HA -0.195 4.273 4.470 -0.003 0.000 0.233 150 S C 1.458 176.051 174.600 -0.012 0.000 1.030 150 S CA 1.574 59.779 58.200 0.008 0.000 1.003 150 S CB -0.209 63.018 63.200 0.045 0.000 0.813 150 S HN 0.623 nan 8.310 nan 0.000 0.477 151 E N 0.343 120.523 120.200 -0.033 0.000 2.372 151 E HA 0.259 4.608 4.350 -0.003 0.000 0.201 151 E C -0.136 176.441 176.600 -0.038 0.000 0.938 151 E CA 0.413 56.814 56.400 0.002 0.000 0.944 151 E CB 0.356 30.102 29.700 0.076 0.000 0.937 151 E HN 0.420 nan 8.360 nan 0.000 0.495 152 K N 1.134 121.447 120.400 -0.145 0.000 2.378 152 K HA 0.370 4.688 4.320 -0.003 0.000 0.252 152 K C -0.437 176.042 176.600 -0.202 0.000 0.931 152 K CA -0.885 55.316 56.287 -0.142 0.000 0.794 152 K CB 2.924 35.367 32.500 -0.094 0.000 1.181 152 K HN -0.219 nan 8.250 nan 0.000 0.425 153 V N 2.661 122.520 119.914 -0.093 0.000 2.450 153 V HA 0.048 4.167 4.120 -0.003 0.000 0.281 153 V C 0.127 176.193 176.094 -0.046 0.000 1.019 153 V CA -0.357 61.908 62.300 -0.057 0.000 1.062 153 V CB 0.549 32.367 31.823 -0.009 0.000 0.979 153 V HN 0.344 nan 8.190 nan 0.000 0.477 154 V N 8.590 128.483 119.914 -0.035 0.000 2.293 154 V HA 0.302 4.420 4.120 -0.003 0.000 0.275 154 V C -2.063 174.102 176.094 0.118 0.000 1.021 154 V CA -1.832 60.497 62.300 0.048 0.000 0.815 154 V CB 1.351 33.202 31.823 0.046 0.000 1.025 154 V HN 0.739 nan 8.190 nan 0.000 0.448 155 P HA 0.139 nan 4.420 nan 0.000 0.266 155 P C 0.505 177.891 177.300 0.143 0.000 1.193 155 P CA 0.094 63.262 63.100 0.113 0.000 0.770 155 P CB 0.350 32.106 31.700 0.093 0.000 0.836 156 K N 0.049 120.531 120.400 0.136 0.000 3.606 156 K HA -0.277 4.042 4.320 -0.003 0.000 0.279 156 K C 1.241 177.943 176.600 0.170 0.000 1.137 156 K CA 1.574 57.942 56.287 0.134 0.000 1.058 156 K CB -2.459 30.115 32.500 0.122 0.000 1.343 156 K HN 0.531 nan 8.250 nan 0.000 0.462 157 Y N 2.011 122.346 120.300 0.058 0.000 2.337 157 Y HA -0.125 4.423 4.550 -0.002 0.000 0.293 157 Y C 1.291 177.201 175.900 0.016 0.000 1.123 157 Y CA 1.662 59.789 58.100 0.044 0.000 1.201 157 Y CB 0.189 38.705 38.460 0.093 0.000 1.011 157 Y HN 0.300 nan 8.280 nan 0.000 0.545 158 N N -0.884 117.863 118.700 0.078 0.000 1.188 158 N HA -0.356 4.382 4.740 -0.003 0.000 0.128 158 N C 1.204 176.664 175.510 -0.083 0.000 0.759 158 N CA 1.882 54.959 53.050 0.045 0.000 0.905 158 N CB -1.522 37.045 38.487 0.134 0.000 1.156 158 N HN 0.241 nan 8.380 nan 0.000 0.553 159 V N 0.408 120.354 119.914 0.053 0.000 2.568 159 V HA -0.203 3.915 4.120 -0.003 0.000 0.253 159 V C 2.414 178.352 176.094 -0.261 0.000 1.072 159 V CA 2.636 64.923 62.300 -0.021 0.000 1.084 159 V CB -0.433 31.381 31.823 -0.014 0.000 0.676 159 V HN 0.521 nan 8.190 nan 0.000 0.469 160 M N 0.577 119.933 119.600 -0.407 0.000 2.149 160 M HA -0.059 4.420 4.480 -0.003 0.000 0.261 160 M C 2.076 178.171 176.300 -0.342 0.000 1.064 160 M CA 2.218 57.170 55.300 -0.579 0.000 1.102 160 M CB -0.886 31.022 32.600 -1.153 0.000 1.369 160 M HN 0.385 nan 8.290 nan 0.000 0.408 161 A N -0.202 122.519 122.820 -0.165 0.000 1.883 161 A HA -0.164 4.155 4.320 -0.003 0.000 0.217 161 A C 2.002 179.579 177.584 -0.011 0.000 1.186 161 A CA 2.000 54.118 52.037 0.136 0.000 0.624 161 A CB -0.972 18.094 19.000 0.109 0.000 0.822 161 A HN 0.488 nan 8.150 nan 0.000 0.444 162 I N 0.083 120.576 120.570 -0.128 0.000 2.315 162 I HA -0.170 3.999 4.170 -0.003 0.000 0.248 162 I C 2.843 178.894 176.117 -0.111 0.000 1.117 162 I CA 1.130 62.364 61.300 -0.109 0.000 1.404 162 I CB -0.736 37.203 38.000 -0.101 0.000 1.071 162 I HN 0.309 nan 8.210 nan 0.000 0.419 163 A N -0.032 122.685 122.820 -0.172 0.000 1.933 163 A HA -0.165 4.154 4.320 -0.003 0.000 0.218 163 A C 2.249 179.812 177.584 -0.034 0.000 1.175 163 A CA 1.377 53.328 52.037 -0.144 0.000 0.628 163 A CB -0.351 18.545 19.000 -0.174 0.000 0.814 163 A HN 0.186 nan 8.150 nan 0.000 0.444 164 K N 0.009 120.420 120.400 0.017 0.000 2.155 164 K HA 0.083 4.402 4.320 -0.003 0.000 0.203 164 K C 2.196 178.831 176.600 0.058 0.000 1.052 164 K CA 1.204 57.539 56.287 0.079 0.000 0.948 164 K CB -0.881 31.724 32.500 0.175 0.000 0.728 164 K HN 0.435 nan 8.250 nan 0.000 0.448 165 A N 1.542 124.387 122.820 0.040 0.000 1.902 165 A HA -0.101 4.218 4.320 -0.003 0.000 0.217 165 A C 2.413 180.022 177.584 0.042 0.000 1.181 165 A CA 2.111 54.173 52.037 0.041 0.000 0.623 165 A CB -0.616 18.404 19.000 0.034 0.000 0.818 165 A HN 0.279 nan 8.150 nan 0.000 0.443 166 A N -0.618 122.216 122.820 0.025 0.000 1.902 166 A HA -0.023 4.296 4.320 -0.003 0.000 0.217 166 A C 2.149 179.751 177.584 0.030 0.000 1.181 166 A CA 1.700 53.751 52.037 0.024 0.000 0.623 166 A CB -0.592 18.408 19.000 0.000 0.000 0.818 166 A HN 0.659 nan 8.150 nan 0.000 0.443 167 L N 0.017 121.259 121.223 0.032 0.000 2.017 167 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 167 L C 2.223 179.120 176.870 0.044 0.000 1.073 167 L CA 2.410 57.273 54.840 0.037 0.000 0.745 167 L CB -0.535 41.561 42.059 0.062 0.000 0.894 167 L HN 0.514 nan 8.230 nan 0.000 0.432 168 E N -0.521 119.711 120.200 0.054 0.000 2.106 168 E HA -0.180 4.169 4.350 -0.003 0.000 0.192 168 E C 2.174 178.823 176.600 0.081 0.000 0.984 168 E CA 0.993 57.428 56.400 0.059 0.000 0.806 168 E CB -0.310 29.424 29.700 0.057 0.000 0.750 168 E HN 0.649 nan 8.360 nan 0.000 0.458 169 A N 1.011 123.885 122.820 0.089 0.000 1.933 169 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 169 A C 2.324 180.013 177.584 0.175 0.000 1.175 169 A CA 1.576 53.694 52.037 0.135 0.000 0.628 169 A CB -0.392 18.671 19.000 0.105 0.000 0.814 169 A HN 0.112 nan 8.150 nan 0.000 0.444 170 S N -0.398 115.362 115.700 0.099 0.000 2.368 170 S HA -0.128 4.340 4.470 -0.003 0.000 0.225 170 S C 1.890 176.552 174.600 0.103 0.000 1.030 170 S CA 1.326 59.578 58.200 0.086 0.000 0.999 170 S CB -0.508 62.701 63.200 0.015 0.000 0.844 170 S HN 0.346 nan 8.310 nan 0.000 0.459 171 V N 2.190 122.147 119.914 0.073 0.000 2.282 171 V HA -0.252 3.866 4.120 -0.003 0.000 0.249 171 V C 2.520 178.667 176.094 0.088 0.000 1.057 171 V CA 1.831 64.167 62.300 0.061 0.000 1.032 171 V CB -0.628 31.222 31.823 0.046 0.000 0.645 171 V HN 0.399 nan 8.190 nan 0.000 0.447 172 R N -1.449 119.118 120.500 0.111 0.000 2.083 172 R HA -0.188 4.151 4.340 -0.003 0.000 0.237 172 R C 2.316 178.663 176.300 0.079 0.000 1.137 172 R CA 2.167 58.316 56.100 0.082 0.000 0.951 172 R CB -0.537 29.805 30.300 0.069 0.000 0.851 172 R HN 0.535 nan 8.270 nan 0.000 0.434 173 Y N 0.850 121.195 120.300 0.074 0.000 2.181 173 Y HA -0.164 4.384 4.550 -0.003 0.000 0.288 173 Y C 2.242 178.216 175.900 0.122 0.000 1.146 173 Y CA 1.166 59.338 58.100 0.120 0.000 1.164 173 Y CB -0.116 38.397 38.460 0.089 0.000 0.982 173 Y HN 0.000 nan 8.280 nan 0.000 0.515 174 L N -1.245 120.093 121.223 0.191 0.000 2.156 174 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 174 L C 2.618 179.518 176.870 0.050 0.000 1.095 174 L CA 0.798 55.690 54.840 0.087 0.000 0.770 174 L CB -0.724 41.355 42.059 0.033 0.000 0.914 174 L HN 0.198 nan 8.230 nan 0.000 0.439 175 A N -0.290 122.568 122.820 0.064 0.000 1.898 175 A HA -0.282 4.037 4.320 -0.003 0.000 0.216 175 A C 2.216 179.830 177.584 0.050 0.000 1.181 175 A CA 1.507 53.570 52.037 0.043 0.000 0.620 175 A CB -0.857 18.171 19.000 0.046 0.000 0.819 175 A HN 0.469 nan 8.150 nan 0.000 0.442 176 Y N 0.988 121.258 120.300 -0.049 0.000 2.165 176 Y HA -0.195 4.354 4.550 -0.003 0.000 0.286 176 Y C 2.087 177.966 175.900 -0.035 0.000 1.155 176 Y CA 2.256 60.315 58.100 -0.068 0.000 1.164 176 Y CB -0.332 38.041 38.460 -0.146 0.000 0.978 176 Y HN 0.477 nan 8.280 nan 0.000 0.513 177 E N -0.362 119.698 120.200 -0.234 0.000 2.216 177 E HA -0.048 4.300 4.350 -0.003 0.000 0.192 177 E C 1.957 178.430 176.600 -0.211 0.000 0.988 177 E CA 0.955 57.162 56.400 -0.321 0.000 0.834 177 E CB -0.018 29.625 29.700 -0.094 0.000 0.772 177 E HN 0.485 nan 8.360 nan 0.000 0.479 178 L N -0.229 120.920 121.223 -0.123 0.000 2.513 178 L HA 0.150 4.488 4.340 -0.003 0.000 0.222 178 L C 2.333 179.154 176.870 -0.082 0.000 1.096 178 L CA 0.147 54.934 54.840 -0.089 0.000 0.857 178 L CB -0.012 42.015 42.059 -0.052 0.000 1.026 178 L HN 0.159 nan 8.230 nan 0.000 0.469 179 G N 1.607 110.354 108.800 -0.089 0.000 2.469 179 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.219 179 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.219 179 G C -0.637 174.225 174.900 -0.065 0.000 1.150 179 G CA 0.701 45.765 45.100 -0.060 0.000 0.763 179 G HN 0.299 nan 8.290 nan 0.000 0.561 180 P HA -0.041 nan 4.420 nan 0.000 0.219 180 P C 1.545 178.810 177.300 -0.057 0.000 1.146 180 P CA 1.475 64.528 63.100 -0.079 0.000 0.808 180 P CB -0.012 31.622 31.700 -0.110 0.000 0.779 181 K N -1.792 118.573 120.400 -0.058 0.000 2.404 181 K HA 0.288 4.606 4.320 -0.003 0.000 0.194 181 K C 0.963 177.543 176.600 -0.033 0.000 1.023 181 K CA 0.604 56.864 56.287 -0.044 0.000 1.094 181 K CB -0.553 31.919 32.500 -0.046 0.000 0.841 181 K HN 0.032 nan 8.250 nan 0.000 0.523 182 G N 0.795 109.577 108.800 -0.030 0.000 2.149 182 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.235 182 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.235 182 G C -0.271 174.620 174.900 -0.015 0.000 1.018 182 G CA 0.046 45.134 45.100 -0.021 0.000 0.728 182 G HN 0.179 nan 8.290 nan 0.000 0.508 183 V N 0.611 120.514 119.914 -0.019 0.000 2.459 183 V HA 0.659 4.777 4.120 -0.003 0.000 0.295 183 V C 0.673 176.763 176.094 -0.007 0.000 1.029 183 V CA -0.804 61.491 62.300 -0.009 0.000 0.874 183 V CB 1.613 33.427 31.823 -0.015 0.000 0.985 183 V HN 0.408 nan 8.190 nan 0.000 0.438 184 R N 2.796 123.299 120.500 0.005 0.000 2.668 184 R HA 0.846 5.184 4.340 -0.003 0.000 0.279 184 R C -1.516 174.789 176.300 0.009 0.000 0.976 184 R CA -0.749 55.352 56.100 0.002 0.000 0.978 184 R CB 2.272 32.566 30.300 -0.010 0.000 1.133 184 R HN 0.488 nan 8.270 nan 0.000 0.484 185 V N 2.685 122.605 119.914 0.010 0.000 2.577 185 V HA 0.429 4.547 4.120 -0.003 0.000 0.303 185 V C -0.653 175.453 176.094 0.020 0.000 1.042 185 V CA -0.906 61.403 62.300 0.015 0.000 0.872 185 V CB 1.781 33.613 31.823 0.015 0.000 0.998 185 V HN 0.791 nan 8.190 nan 0.000 0.423 186 N N 1.989 120.702 118.700 0.021 0.000 2.525 186 N HA 0.830 5.569 4.740 -0.003 0.000 0.270 186 N C -0.925 174.603 175.510 0.029 0.000 1.321 186 N CA -0.463 52.602 53.050 0.025 0.000 0.797 186 N CB 2.736 41.236 38.487 0.022 0.000 1.529 186 N HN 0.790 nan 8.380 nan 0.000 0.491 187 A N 0.783 123.617 122.820 0.023 0.000 2.365 187 A HA 0.713 5.032 4.320 -0.003 0.000 0.318 187 A C -0.596 176.979 177.584 -0.015 0.000 1.091 187 A CA -0.571 51.473 52.037 0.013 0.000 0.763 187 A CB 0.629 19.631 19.000 0.004 0.000 1.248 187 A HN 0.586 nan 8.150 nan 0.000 0.442 188 I N 1.772 122.335 120.570 -0.012 0.000 2.304 188 I HA 0.216 4.385 4.170 -0.003 0.000 0.291 188 I C 0.644 176.701 176.117 -0.100 0.000 1.018 188 I CA -0.074 61.203 61.300 -0.037 0.000 1.260 188 I CB 1.794 39.800 38.000 0.010 0.000 1.390 188 I HN 0.539 nan 8.210 nan 0.000 0.475 189 S N 6.097 121.636 115.700 -0.269 0.000 2.473 189 S HA 0.558 5.027 4.470 -0.003 0.000 0.312 189 S C 0.160 174.669 174.600 -0.151 0.000 1.087 189 S CA -0.683 57.301 58.200 -0.360 0.000 1.077 189 S CB 0.023 62.573 63.200 -1.084 0.000 1.065 189 S HN 0.649 nan 8.310 nan 0.000 0.510 190 A N 4.142 126.978 122.820 0.027 0.000 2.354 190 A HA 0.684 5.002 4.320 -0.003 0.000 0.269 190 A C 0.919 178.634 177.584 0.219 0.000 1.109 190 A CA -0.187 51.913 52.037 0.106 0.000 0.800 190 A CB 0.170 19.235 19.000 0.108 0.000 1.045 190 A HN 0.863 nan 8.150 nan 0.000 0.489 191 G N 0.850 109.764 108.800 0.190 0.000 2.616 191 G HA2 0.498 4.456 3.960 -0.003 0.000 0.268 191 G HA3 0.498 4.456 3.960 -0.003 0.000 0.268 191 G C -2.698 172.333 174.900 0.219 0.000 1.213 191 G CA -1.317 43.916 45.100 0.221 0.000 0.926 191 G HN 0.538 nan 8.290 nan 0.000 0.523 192 P HA 0.214 nan 4.420 nan 0.000 0.261 192 P C -0.594 176.960 177.300 0.423 0.000 1.183 192 P CA 0.078 63.375 63.100 0.329 0.000 0.761 192 P CB 0.905 32.703 31.700 0.163 0.000 0.785 193 V N 5.251 125.419 119.914 0.423 0.000 2.709 193 V HA 0.325 4.444 4.120 -0.003 0.000 0.308 193 V C 0.359 176.562 176.094 0.181 0.000 1.062 193 V CA -0.849 61.635 62.300 0.307 0.000 0.901 193 V CB 2.310 34.233 31.823 0.167 0.000 1.003 193 V HN 0.384 nan 8.190 nan 0.000 0.425 194 R N 2.849 123.388 120.500 0.065 0.000 2.357 194 R HA 0.393 4.732 4.340 -0.003 0.000 0.330 194 R C 0.310 176.540 176.300 -0.117 0.000 1.102 194 R CA 0.024 56.064 56.100 -0.100 0.000 0.974 194 R CB 0.213 30.416 30.300 -0.163 0.000 1.002 194 R HN 0.921 nan 8.270 nan 0.000 0.463 195 T N -2.540 111.893 114.554 -0.202 0.000 2.883 195 T HA 0.226 4.575 4.350 -0.003 0.000 0.284 195 T C 1.347 175.941 174.700 -0.177 0.000 1.041 195 T CA -1.000 61.014 62.100 -0.144 0.000 1.007 195 T CB 1.254 70.054 68.868 -0.113 0.000 1.220 195 T HN 0.057 nan 8.240 nan 0.000 0.552 196 V N 1.189 121.032 119.914 -0.118 0.000 2.255 196 V HA -0.122 3.996 4.120 -0.003 0.000 0.247 196 V C 3.177 179.194 176.094 -0.129 0.000 1.051 196 V CA 2.579 64.817 62.300 -0.105 0.000 1.018 196 V CB -1.589 30.196 31.823 -0.064 0.000 0.641 196 V HN 1.064 nan 8.190 nan 0.000 0.445 197 A N -0.123 122.623 122.820 -0.123 0.000 1.933 197 A HA -0.104 4.215 4.320 -0.003 0.000 0.218 197 A C 2.439 179.890 177.584 -0.223 0.000 1.175 197 A CA 1.964 53.931 52.037 -0.118 0.000 0.628 197 A CB -0.807 18.149 19.000 -0.073 0.000 0.814 197 A HN 0.611 nan 8.150 nan 0.000 0.444 198 A N 0.149 122.727 122.820 -0.405 0.000 1.958 198 A HA -0.244 4.074 4.320 -0.003 0.000 0.221 198 A C 2.181 179.381 177.584 -0.639 0.000 1.178 198 A CA 1.704 53.235 52.037 -0.844 0.000 0.642 198 A CB -0.531 17.471 19.000 -1.663 0.000 0.816 198 A HN 0.588 nan 8.150 nan 0.000 0.453 199 R N 0.099 120.372 120.500 -0.378 0.000 2.237 199 R HA -0.070 4.269 4.340 -0.003 0.000 0.219 199 R C 2.093 178.342 176.300 -0.085 0.000 1.080 199 R CA 1.244 57.240 56.100 -0.173 0.000 0.995 199 R CB -0.346 29.885 30.300 -0.116 0.000 0.875 199 R HN 0.700 nan 8.270 nan 0.000 0.462 200 S N 0.269 115.910 115.700 -0.098 0.000 2.603 200 S HA 0.087 4.555 4.470 -0.003 0.000 0.220 200 S C 0.709 175.289 174.600 -0.033 0.000 0.967 200 S CA -0.074 58.094 58.200 -0.053 0.000 0.920 200 S CB -0.137 63.032 63.200 -0.052 0.000 0.773 200 S HN 0.100 nan 8.310 nan 0.000 0.529 201 I N 2.835 123.405 120.570 -0.001 0.000 2.312 201 I HA 0.376 4.545 4.170 -0.003 0.000 0.290 201 I C -2.562 173.632 176.117 0.128 0.000 1.008 201 I CA -2.776 58.581 61.300 0.094 0.000 1.226 201 I CB 1.261 39.383 38.000 0.203 0.000 1.371 201 I HN -0.052 nan 8.210 nan 0.000 0.468 202 P HA 0.039 nan 4.420 nan 0.000 0.262 202 P C 0.851 178.226 177.300 0.124 0.000 1.182 202 P CA 0.612 63.770 63.100 0.096 0.000 0.761 202 P CB 0.561 32.306 31.700 0.074 0.000 0.795 203 G N 2.476 111.346 108.800 0.116 0.000 2.143 203 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.249 203 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.249 203 G C 0.664 175.630 174.900 0.110 0.000 0.981 203 G CA 0.166 45.326 45.100 0.100 0.000 0.665 203 G HN 0.509 nan 8.290 nan 0.000 0.528 204 F N 1.740 121.709 119.950 0.031 0.000 2.095 204 F HA -0.091 4.435 4.527 -0.003 0.000 0.298 204 F C 2.588 178.417 175.800 0.048 0.000 1.104 204 F CA 2.844 60.858 58.000 0.025 0.000 1.232 204 F CB -0.462 38.532 39.000 -0.010 0.000 0.987 204 F HN 0.156 nan 8.300 nan 0.000 0.475 205 T N 0.676 115.252 114.554 0.036 0.000 2.759 205 T HA -0.216 4.132 4.350 -0.003 0.000 0.269 205 T C 1.948 176.616 174.700 -0.054 0.000 1.042 205 T CA 1.809 63.891 62.100 -0.030 0.000 1.140 205 T CB -0.249 68.654 68.868 0.059 0.000 0.864 205 T HN 0.296 nan 8.240 nan 0.000 0.455 206 K N 0.430 120.807 120.400 -0.039 0.000 2.103 206 K HA 0.118 4.437 4.320 -0.003 0.000 0.204 206 K C 2.395 178.950 176.600 -0.076 0.000 1.052 206 K CA 0.899 57.168 56.287 -0.029 0.000 0.945 206 K CB -0.208 32.294 32.500 0.003 0.000 0.722 206 K HN 0.373 nan 8.250 nan 0.000 0.443 207 M N -0.260 119.262 119.600 -0.129 0.000 2.080 207 M HA -0.229 4.249 4.480 -0.003 0.000 0.260 207 M C 2.208 178.338 176.300 -0.283 0.000 1.068 207 M CA 1.734 56.927 55.300 -0.178 0.000 1.109 207 M CB -0.543 31.944 32.600 -0.189 0.000 1.342 207 M HN 0.121 nan 8.290 nan 0.000 0.405 208 Y N 1.629 121.583 120.300 -0.575 0.000 2.097 208 Y HA -0.296 4.252 4.550 -0.002 0.000 0.282 208 Y C 2.001 177.740 175.900 -0.269 0.000 1.152 208 Y CA 2.027 59.819 58.100 -0.513 0.000 1.136 208 Y CB -0.365 37.724 38.460 -0.618 0.000 0.975 208 Y HN 0.240 nan 8.280 nan 0.000 0.498 209 D N -0.350 119.985 120.400 -0.109 0.000 2.144 209 D HA -0.162 4.477 4.640 -0.003 0.000 0.199 209 D C 2.218 178.433 176.300 -0.142 0.000 0.984 209 D CA 1.262 55.194 54.000 -0.112 0.000 0.834 209 D CB -0.326 40.470 40.800 -0.006 0.000 0.955 209 D HN 0.181 nan 8.370 nan 0.000 0.465 210 R N 0.704 121.127 120.500 -0.128 0.000 2.096 210 R HA -0.068 4.271 4.340 -0.003 0.000 0.235 210 R C 2.064 178.296 176.300 -0.113 0.000 1.127 210 R CA 0.696 56.745 56.100 -0.085 0.000 0.968 210 R CB -0.671 29.605 30.300 -0.040 0.000 0.861 210 R HN 0.030 nan 8.270 nan 0.000 0.440 211 V N 0.599 120.347 119.914 -0.277 0.000 2.295 211 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 211 V C 2.305 178.290 176.094 -0.181 0.000 1.049 211 V CA 1.997 64.088 62.300 -0.348 0.000 1.024 211 V CB -0.996 30.495 31.823 -0.553 0.000 0.648 211 V HN 0.524 nan 8.190 nan 0.000 0.447 212 A N -0.959 121.712 122.820 -0.249 0.000 2.032 212 A HA -0.297 4.022 4.320 -0.003 0.000 0.221 212 A C 2.140 179.669 177.584 -0.092 0.000 1.165 212 A CA 2.023 53.949 52.037 -0.185 0.000 0.645 212 A CB -0.420 18.441 19.000 -0.232 0.000 0.807 212 A HN 0.690 nan 8.150 nan 0.000 0.453 213 Q N -1.545 118.214 119.800 -0.068 0.000 2.354 213 Q HA -0.031 4.307 4.340 -0.003 0.000 0.203 213 Q C 1.855 177.856 176.000 0.001 0.000 0.933 213 Q CA 1.466 57.252 55.803 -0.028 0.000 0.901 213 Q CB 0.142 28.868 28.738 -0.020 0.000 1.007 213 Q HN 0.870 nan 8.270 nan 0.000 0.495 214 T N -3.527 111.049 114.554 0.037 0.000 2.954 214 T HA 0.392 4.740 4.350 -0.003 0.000 0.252 214 T C 0.807 175.553 174.700 0.078 0.000 0.983 214 T CA 0.125 62.265 62.100 0.066 0.000 0.941 214 T CB 0.202 69.145 68.868 0.125 0.000 1.141 214 T HN 0.123 nan 8.240 nan 0.000 0.500 215 A N 3.147 126.050 122.820 0.139 0.000 2.561 215 A HA 0.430 4.748 4.320 -0.003 0.000 0.234 215 A C -0.889 176.707 177.584 0.019 0.000 1.055 215 A CA -0.874 51.233 52.037 0.117 0.000 0.756 215 A CB -0.085 18.977 19.000 0.103 0.000 0.986 215 A HN 0.184 nan 8.150 nan 0.000 0.505 216 P HA -0.178 nan 4.420 nan 0.000 0.216 216 P C 1.117 178.407 177.300 -0.017 0.000 1.154 216 P CA 1.326 64.410 63.100 -0.027 0.000 0.865 216 P CB 0.001 31.677 31.700 -0.040 0.000 0.789 217 L N -2.116 119.102 121.223 -0.008 0.000 2.554 217 L HA 0.082 4.420 4.340 -0.003 0.000 0.226 217 L C 0.409 177.268 176.870 -0.017 0.000 1.137 217 L CA 0.155 54.989 54.840 -0.011 0.000 0.863 217 L CB -0.428 41.627 42.059 -0.007 0.000 0.985 217 L HN -0.034 nan 8.230 nan 0.000 0.451 218 R N 1.236 121.726 120.500 -0.018 0.000 3.525 218 R HA -0.174 4.164 4.340 -0.003 0.000 0.276 218 R C -0.193 176.080 176.300 -0.045 0.000 1.116 218 R CA 0.757 56.840 56.100 -0.028 0.000 0.745 218 R CB -2.209 28.078 30.300 -0.023 0.000 1.185 218 R HN 0.674 nan 8.270 nan 0.000 0.454 219 R N -1.950 118.515 120.500 -0.058 0.000 2.733 219 R HA 0.438 4.776 4.340 -0.003 0.000 0.272 219 R C -0.843 175.383 176.300 -0.123 0.000 1.029 219 R CA -1.097 54.950 56.100 -0.087 0.000 0.888 219 R CB 0.872 31.142 30.300 -0.050 0.000 1.251 219 R HN -0.137 nan 8.270 nan 0.000 0.464 220 N N 0.602 119.190 118.700 -0.187 0.000 2.483 220 N HA 0.272 5.010 4.740 -0.003 0.000 0.269 220 N C 0.227 175.709 175.510 -0.046 0.000 1.209 220 N CA -0.339 52.596 53.050 -0.192 0.000 0.969 220 N CB 0.848 39.096 38.487 -0.397 0.000 1.173 220 N HN 0.501 nan 8.380 nan 0.000 0.475 221 I N -1.852 118.721 120.570 0.005 0.000 3.079 221 I HA 0.305 4.473 4.170 -0.003 0.000 0.295 221 I C 0.994 177.161 176.117 0.083 0.000 1.094 221 I CA -0.583 60.745 61.300 0.047 0.000 1.295 221 I CB 0.513 38.551 38.000 0.064 0.000 1.443 221 I HN 0.395 nan 8.210 nan 0.000 0.607 222 T N -0.236 114.363 114.554 0.074 0.000 2.945 222 T HA 0.250 4.598 4.350 -0.003 0.000 0.286 222 T C 0.608 175.356 174.700 0.081 0.000 1.025 222 T CA -0.543 61.608 62.100 0.084 0.000 1.039 222 T CB 1.702 70.608 68.868 0.064 0.000 1.068 222 T HN 0.870 nan 8.240 nan 0.000 0.497 223 Q N 0.185 120.036 119.800 0.085 0.000 2.152 223 Q HA -0.242 4.096 4.340 -0.003 0.000 0.206 223 Q C 1.930 177.965 176.000 0.057 0.000 0.985 223 Q CA 2.201 58.050 55.803 0.076 0.000 0.863 223 Q CB -0.109 28.680 28.738 0.085 0.000 0.904 223 Q HN 0.936 nan 8.270 nan 0.000 0.422 224 E N -0.082 120.148 120.200 0.050 0.000 2.152 224 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 224 E C 1.545 178.161 176.600 0.027 0.000 0.983 224 E CA 0.930 57.349 56.400 0.032 0.000 0.818 224 E CB 0.102 29.820 29.700 0.029 0.000 0.758 224 E HN 0.446 nan 8.360 nan 0.000 0.467 225 E N -0.062 120.158 120.200 0.034 0.000 2.106 225 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 225 E C 2.145 178.765 176.600 0.034 0.000 0.984 225 E CA 1.246 57.664 56.400 0.030 0.000 0.806 225 E CB 0.194 29.914 29.700 0.034 0.000 0.750 225 E HN 0.159 nan 8.360 nan 0.000 0.458 226 V N 0.712 120.651 119.914 0.043 0.000 2.307 226 V HA -0.192 3.927 4.120 -0.003 0.000 0.245 226 V C 2.377 178.489 176.094 0.031 0.000 1.045 226 V CA 1.983 64.309 62.300 0.043 0.000 1.024 226 V CB -1.035 30.819 31.823 0.051 0.000 0.651 226 V HN 0.405 nan 8.190 nan 0.000 0.449 227 G N 0.325 109.137 108.800 0.020 0.000 2.440 227 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.218 227 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.218 227 G C 1.446 176.348 174.900 0.002 0.000 1.154 227 G CA 1.035 46.133 45.100 -0.003 0.000 0.767 227 G HN 0.512 nan 8.290 nan 0.000 0.552 228 N N 0.184 118.893 118.700 0.014 0.000 2.120 228 N HA -0.073 4.666 4.740 -0.003 0.000 0.188 228 N C 2.049 177.599 175.510 0.067 0.000 1.024 228 N CA 0.826 53.892 53.050 0.026 0.000 0.852 228 N CB -0.439 38.057 38.487 0.015 0.000 1.003 228 N HN 0.264 nan 8.380 nan 0.000 0.424 229 L N 1.133 122.396 121.223 0.066 0.000 2.046 229 L HA 0.018 4.357 4.340 -0.003 0.000 0.208 229 L C 2.066 179.014 176.870 0.130 0.000 1.077 229 L CA 1.734 56.645 54.840 0.120 0.000 0.747 229 L CB -1.200 40.908 42.059 0.083 0.000 0.896 229 L HN 0.140 nan 8.230 nan 0.000 0.432 230 G N -0.370 108.464 108.800 0.057 0.000 2.446 230 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.217 230 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.217 230 G C 1.583 176.461 174.900 -0.035 0.000 1.168 230 G CA 0.984 46.091 45.100 0.012 0.000 0.771 230 G HN 0.424 nan 8.290 nan 0.000 0.551 231 L N 0.038 121.245 121.223 -0.028 0.000 2.012 231 L HA -0.022 4.316 4.340 -0.003 0.000 0.210 231 L C 2.480 179.319 176.870 -0.051 0.000 1.073 231 L CA 2.103 56.901 54.840 -0.070 0.000 0.748 231 L CB -0.939 41.101 42.059 -0.032 0.000 0.891 231 L HN 0.248 nan 8.230 nan 0.000 0.431 232 F N -0.317 119.585 119.950 -0.080 0.000 2.095 232 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 232 F C 2.058 177.817 175.800 -0.068 0.000 1.104 232 F CA 1.962 59.925 58.000 -0.061 0.000 1.232 232 F CB -0.476 38.504 39.000 -0.033 0.000 0.987 232 F HN 0.094 nan 8.300 nan 0.000 0.475 233 L N -0.249 120.834 121.223 -0.233 0.000 2.093 233 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 233 L C 2.421 179.105 176.870 -0.310 0.000 1.085 233 L CA 0.971 55.617 54.840 -0.324 0.000 0.755 233 L CB -0.595 41.425 42.059 -0.064 0.000 0.904 233 L HN 0.241 nan 8.230 nan 0.000 0.435 234 L N -0.810 120.236 121.223 -0.294 0.000 2.179 234 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 234 L C 1.711 178.318 176.870 -0.439 0.000 1.096 234 L CA 0.041 54.640 54.840 -0.401 0.000 0.779 234 L CB -0.358 41.323 42.059 -0.630 0.000 0.922 234 L HN 0.305 nan 8.230 nan 0.000 0.443 235 S N -0.441 115.034 115.700 -0.374 0.000 2.589 235 S HA 0.120 4.588 4.470 -0.003 0.000 0.265 235 S C -1.706 172.786 174.600 -0.180 0.000 1.342 235 S CA -1.020 57.039 58.200 -0.235 0.000 1.005 235 S CB 0.534 63.635 63.200 -0.165 0.000 0.909 235 S HN -0.115 nan 8.310 nan 0.000 0.555 236 P HA 0.049 nan 4.420 nan 0.000 0.228 236 P C 1.128 178.372 177.300 -0.093 0.000 1.151 236 P CA 0.691 63.752 63.100 -0.065 0.000 0.770 236 P CB -0.128 31.564 31.700 -0.014 0.000 0.786 237 L N -1.336 119.819 121.223 -0.114 0.000 2.191 237 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 237 L C 1.868 178.609 176.870 -0.215 0.000 1.103 237 L CA 1.280 56.088 54.840 -0.053 0.000 0.769 237 L CB -0.845 41.294 42.059 0.133 0.000 0.908 237 L HN -0.026 nan 8.230 nan 0.000 0.438 238 A N -0.661 121.834 122.820 -0.542 0.000 2.507 238 A HA 0.110 4.428 4.320 -0.003 0.000 0.270 238 A C 2.056 179.495 177.584 -0.241 0.000 1.318 238 A CA 0.444 52.122 52.037 -0.599 0.000 0.924 238 A CB -0.272 18.122 19.000 -1.009 0.000 1.061 238 A HN 0.392 nan 8.150 nan 0.000 0.516 239 S N -0.927 114.689 115.700 -0.139 0.000 2.440 239 S HA -0.076 4.392 4.470 -0.003 0.000 0.238 239 S C 1.632 176.209 174.600 -0.039 0.000 1.010 239 S CA 1.362 59.519 58.200 -0.070 0.000 0.972 239 S CB -0.505 62.671 63.200 -0.040 0.000 0.774 239 S HN 0.661 nan 8.310 nan 0.000 0.501 240 G N 0.461 109.246 108.800 -0.025 0.000 2.985 240 G HA2 0.398 4.357 3.960 -0.003 0.000 0.209 240 G HA3 0.398 4.357 3.960 -0.003 0.000 0.209 240 G C 0.290 175.194 174.900 0.006 0.000 1.165 240 G CA -0.321 44.779 45.100 0.000 0.000 0.776 240 G HN 0.561 nan 8.290 nan 0.000 0.541 241 I N 1.055 121.618 120.570 -0.012 0.000 2.382 241 I HA 0.394 4.562 4.170 -0.003 0.000 0.285 241 I C -0.414 175.702 176.117 -0.002 0.000 1.007 241 I CA -0.278 61.026 61.300 0.007 0.000 1.142 241 I CB 2.126 40.140 38.000 0.022 0.000 1.289 241 I HN -0.142 nan 8.210 nan 0.000 0.453 242 T N 3.341 117.904 114.554 0.015 0.000 2.900 242 T HA 0.580 4.928 4.350 -0.003 0.000 0.303 242 T C 0.482 175.199 174.700 0.029 0.000 1.142 242 T CA 0.341 62.451 62.100 0.016 0.000 1.007 242 T CB 1.619 70.493 68.868 0.011 0.000 1.156 242 T HN 0.930 nan 8.240 nan 0.000 0.490 243 G N 2.237 111.055 108.800 0.031 0.000 2.143 243 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.248 243 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.248 243 G C -0.139 174.787 174.900 0.045 0.000 0.991 243 G CA 0.713 45.835 45.100 0.038 0.000 0.689 243 G HN 0.838 nan 8.290 nan 0.000 0.522 244 E N -0.299 119.929 120.200 0.047 0.000 2.204 244 E HA 0.615 4.963 4.350 -0.003 0.000 0.276 244 E C -0.001 176.632 176.600 0.055 0.000 0.974 244 E CA -0.682 55.755 56.400 0.061 0.000 0.815 244 E CB 1.674 31.417 29.700 0.072 0.000 1.119 244 E HN 0.287 nan 8.360 nan 0.000 0.393 245 V N 4.961 124.914 119.914 0.065 0.000 2.328 245 V HA 0.323 4.441 4.120 -0.003 0.000 0.278 245 V C -0.589 175.537 176.094 0.053 0.000 1.021 245 V CA -0.792 61.517 62.300 0.016 0.000 0.838 245 V CB 1.244 33.066 31.823 -0.003 0.000 0.999 245 V HN 0.517 nan 8.190 nan 0.000 0.447 246 V N 5.805 125.723 119.914 0.007 0.000 2.370 246 V HA 0.411 4.530 4.120 -0.003 0.000 0.283 246 V C -0.663 175.430 176.094 -0.003 0.000 1.023 246 V CA -0.785 61.567 62.300 0.087 0.000 0.857 246 V CB 1.279 33.166 31.823 0.106 0.000 0.985 246 V HN 0.711 nan 8.190 nan 0.000 0.443 247 Y N 3.218 123.508 120.300 -0.015 0.000 2.327 247 Y HA 0.476 5.024 4.550 -0.002 0.000 0.336 247 Y C 0.293 176.198 175.900 0.007 0.000 1.035 247 Y CA -0.242 57.825 58.100 -0.055 0.000 1.165 247 Y CB 1.793 40.144 38.460 -0.181 0.000 1.181 247 Y HN 0.411 nan 8.280 nan 0.000 0.494 248 V N 5.560 125.542 119.914 0.113 0.000 2.289 248 V HA 0.350 4.468 4.120 -0.003 0.000 0.272 248 V C -0.845 175.317 176.094 0.113 0.000 1.026 248 V CA -0.295 62.065 62.300 0.100 0.000 0.807 248 V CB 0.548 32.409 31.823 0.063 0.000 1.044 248 V HN 0.938 nan 8.190 nan 0.000 0.443 249 D N 4.726 125.209 120.400 0.138 0.000 2.672 249 D HA 0.238 4.876 4.640 -0.003 0.000 0.287 249 D C 0.671 177.040 176.300 0.114 0.000 1.559 249 D CA 0.329 54.412 54.000 0.139 0.000 0.796 249 D CB 0.306 41.227 40.800 0.203 0.000 1.181 249 D HN 1.209 nan 8.370 nan 0.000 0.458 250 A N 0.133 123.001 122.820 0.081 0.000 2.826 250 A HA 0.070 4.389 4.320 -0.003 0.000 0.274 250 A C 1.851 179.469 177.584 0.057 0.000 1.443 250 A CA 1.615 53.683 52.037 0.052 0.000 0.833 250 A CB -2.139 16.876 19.000 0.024 0.000 1.023 250 A HN 1.671 nan 8.150 nan 0.000 0.600 251 G N -3.410 105.437 108.800 0.079 0.000 2.179 251 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.260 251 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.260 251 G C 0.788 175.686 174.900 -0.004 0.000 0.977 251 G CA 1.435 46.552 45.100 0.029 0.000 0.641 251 G HN 1.932 nan 8.290 nan 0.000 0.533 252 Y N 1.947 122.209 120.300 -0.063 0.000 2.069 252 Y HA -0.296 4.253 4.550 -0.002 0.000 0.278 252 Y C 2.713 178.482 175.900 -0.219 0.000 1.175 252 Y CA 2.777 60.793 58.100 -0.139 0.000 1.134 252 Y CB -0.314 38.051 38.460 -0.158 0.000 0.965 252 Y HN 0.680 nan 8.280 nan 0.000 0.498 253 H N 0.774 119.620 119.070 -0.374 0.000 2.561 253 H HA -0.088 4.467 4.556 -0.002 0.000 0.278 253 H C 1.902 176.992 175.328 -0.396 0.000 1.014 253 H CA 1.390 57.119 56.048 -0.531 0.000 1.211 253 H CB -1.028 28.479 29.762 -0.425 0.000 1.365 253 H HN 0.688 nan 8.280 nan 0.000 0.594 254 I N -1.783 118.297 120.570 -0.817 0.000 3.059 254 I HA 0.051 4.219 4.170 -0.003 0.000 0.270 254 I C 0.197 176.068 176.117 -0.409 0.000 1.238 254 I CA -0.063 60.852 61.300 -0.642 0.000 1.478 254 I CB -0.111 37.614 38.000 -0.458 0.000 1.097 254 I HN -0.100 nan 8.210 nan 0.000 0.455 255 M N 2.182 121.531 119.600 -0.419 0.000 2.219 255 M HA 0.213 4.692 4.480 -0.003 0.000 0.353 255 M C 1.223 177.357 176.300 -0.277 0.000 1.304 255 M CA 0.012 55.114 55.300 -0.329 0.000 1.115 255 M CB 0.513 32.890 32.600 -0.371 0.000 1.664 255 M HN 0.209 nan 8.290 nan 0.000 0.459 256 G N 2.894 111.583 108.800 -0.185 0.000 2.921 256 G HA2 0.347 4.306 3.960 -0.003 0.000 0.213 256 G HA3 0.347 4.306 3.960 -0.003 0.000 0.213 256 G C 0.338 175.182 174.900 -0.093 0.000 1.143 256 G CA 0.022 45.046 45.100 -0.128 0.000 0.764 256 G HN 0.579 nan 8.290 nan 0.000 0.542 257 M N -0.550 118.991 119.600 -0.099 0.000 2.569 257 M HA 0.417 4.896 4.480 -0.003 0.000 0.287 257 M C -1.616 174.648 176.300 -0.061 0.000 1.130 257 M CA -0.437 54.825 55.300 -0.064 0.000 0.885 257 M CB 1.709 34.281 32.600 -0.047 0.000 1.759 257 M HN 0.245 nan 8.290 nan 0.000 0.515 258 E N 0.000 120.178 120.200 -0.036 0.000 2.725 258 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 258 E CA 0.000 56.386 56.400 -0.022 0.000 0.976 258 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440