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 1m34_1_H DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.492 177.584 -0.153 0.000 1.274 1 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 1 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 2 M N -0.548 118.926 119.600 -0.211 0.000 4.030 2 M HA -0.085 4.395 4.480 -0.000 0.000 0.157 2 M C -1.031 175.085 176.300 -0.307 0.000 1.529 2 M CA 1.017 56.178 55.300 -0.232 0.000 1.092 2 M CB -1.286 31.235 32.600 -0.132 0.000 1.345 2 M HN 0.729 nan 8.290 nan 0.000 0.212 3 R N 3.823 124.024 120.500 -0.498 0.000 2.562 3 R HA 0.687 5.027 4.340 -0.000 0.000 0.298 3 R C -0.694 175.377 176.300 -0.382 0.000 0.961 3 R CA -0.879 54.945 56.100 -0.460 0.000 0.881 3 R CB 1.790 31.703 30.300 -0.645 0.000 1.159 3 R HN 0.709 nan 8.270 nan 0.000 0.450 4 Q N 2.078 121.731 119.800 -0.246 0.000 2.322 4 Q HA 0.438 4.778 4.340 -0.000 0.000 0.265 4 Q C -1.005 174.927 176.000 -0.114 0.000 0.985 4 Q CA -0.644 55.040 55.803 -0.198 0.000 0.849 4 Q CB 2.217 30.898 28.738 -0.095 0.000 1.274 4 Q HN 0.569 nan 8.270 nan 0.000 0.449 5 C N 1.492 120.690 119.300 -0.170 0.000 2.563 5 C HA 0.892 5.352 4.460 -0.000 0.000 0.314 5 C C -0.121 174.989 174.990 0.201 0.000 1.199 5 C CA -0.762 58.254 59.018 -0.004 0.000 1.564 5 C CB 1.262 28.987 27.740 -0.024 0.000 2.173 5 C HN 0.874 nan 8.230 nan 0.000 0.485 6 A N 3.109 126.089 122.820 0.266 0.000 2.318 6 A HA 0.816 5.136 4.320 -0.000 0.000 0.317 6 A C -0.761 177.006 177.584 0.305 0.000 1.159 6 A CA -0.292 51.936 52.037 0.317 0.000 0.799 6 A CB 0.371 19.581 19.000 0.351 0.000 1.194 6 A HN 0.735 nan 8.150 nan 0.000 0.479 7 I N 3.165 123.842 120.570 0.178 0.000 2.307 7 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 7 I C -0.739 175.331 176.117 -0.079 0.000 1.021 7 I CA -0.153 61.241 61.300 0.157 0.000 1.224 7 I CB -0.355 37.736 38.000 0.151 0.000 1.376 7 I HN 0.605 nan 8.210 nan 0.000 0.470 8 Y N 3.445 123.809 120.300 0.106 0.000 2.675 8 Y HA 0.865 5.415 4.550 -0.000 0.000 0.328 8 Y C 0.903 176.836 175.900 0.054 0.000 1.092 8 Y CA -0.512 57.624 58.100 0.059 0.000 1.190 8 Y CB 2.123 40.604 38.460 0.035 0.000 1.350 8 Y HN 0.699 nan 8.280 nan 0.000 0.525 9 G N 0.617 109.545 108.800 0.213 0.000 2.353 9 G HA2 0.225 4.185 3.960 -0.000 0.000 0.308 9 G HA3 0.225 4.185 3.960 -0.000 0.000 0.308 9 G C -1.783 173.166 174.900 0.083 0.000 1.418 9 G CA -1.414 43.761 45.100 0.124 0.000 0.966 9 G HN 0.545 nan 8.290 nan 0.000 0.638 10 K N 0.165 120.605 120.400 0.065 0.000 2.559 10 K HA 0.449 4.769 4.320 -0.000 0.000 0.279 10 K C 1.117 177.733 176.600 0.028 0.000 0.967 10 K CA 0.956 57.273 56.287 0.051 0.000 1.000 10 K CB 0.074 32.602 32.500 0.048 0.000 0.890 10 K HN 1.409 nan 8.250 nan 0.000 0.501 11 G N 1.806 110.616 108.800 0.018 0.000 2.380 11 G HA2 0.370 4.330 3.960 -0.000 0.000 0.242 11 G HA3 0.370 4.330 3.960 -0.000 0.000 0.242 11 G C 0.797 175.694 174.900 -0.005 0.000 1.298 11 G CA -0.129 44.969 45.100 -0.004 0.000 0.878 11 G HN 1.271 nan 8.290 nan 0.000 0.542 12 G N 1.398 110.190 108.800 -0.014 0.000 2.180 12 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 12 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 12 G C 1.146 176.040 174.900 -0.011 0.000 0.989 12 G CA 0.659 45.750 45.100 -0.015 0.000 0.692 12 G HN 0.907 nan 8.290 nan 0.000 0.526 13 I N 0.699 121.266 120.570 -0.005 0.000 3.176 13 I HA 0.377 4.547 4.170 -0.000 0.000 0.275 13 I C 1.984 178.095 176.117 -0.009 0.000 1.298 13 I CA 1.531 62.829 61.300 -0.004 0.000 1.445 13 I CB -0.176 37.829 38.000 0.009 0.000 1.075 13 I HN 1.270 nan 8.210 nan 0.000 0.482 14 G N 0.602 109.394 108.800 -0.013 0.000 2.131 14 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.201 14 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.201 14 G C 1.179 176.068 174.900 -0.018 0.000 1.000 14 G CA 0.441 45.531 45.100 -0.016 0.000 0.680 14 G HN 0.522 nan 8.290 nan 0.000 0.514 15 K N -0.338 120.053 120.400 -0.016 0.000 2.097 15 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 15 K C 2.212 178.788 176.600 -0.041 0.000 1.050 15 K CA 1.752 58.030 56.287 -0.015 0.000 0.938 15 K CB -0.319 32.178 32.500 -0.005 0.000 0.718 15 K HN 0.212 nan 8.250 nan 0.000 0.442 16 S N 0.852 116.523 115.700 -0.047 0.000 2.387 16 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 16 S C 1.917 176.464 174.600 -0.089 0.000 1.026 16 S CA 1.574 59.737 58.200 -0.061 0.000 0.972 16 S CB -0.262 62.909 63.200 -0.048 0.000 0.814 16 S HN 0.441 nan 8.310 nan 0.000 0.477 17 T N 1.849 116.353 114.554 -0.084 0.000 2.812 17 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 17 T C 2.046 176.641 174.700 -0.174 0.000 1.042 17 T CA 1.551 63.584 62.100 -0.112 0.000 1.140 17 T CB -0.527 68.299 68.868 -0.071 0.000 0.870 17 T HN 0.403 nan 8.240 nan 0.000 0.445 18 T N 1.796 116.280 114.554 -0.118 0.000 2.777 18 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 18 T C 2.306 176.870 174.700 -0.228 0.000 1.040 18 T CA 1.488 63.514 62.100 -0.124 0.000 1.141 18 T CB -0.659 68.209 68.868 0.000 0.000 0.868 18 T HN 0.368 nan 8.240 nan 0.000 0.444 19 T N 2.342 116.781 114.554 -0.193 0.000 2.684 19 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 19 T C 2.146 176.644 174.700 -0.336 0.000 1.036 19 T CA 1.247 63.182 62.100 -0.274 0.000 1.148 19 T CB -0.303 68.458 68.868 -0.178 0.000 0.863 19 T HN 0.449 nan 8.240 nan 0.000 0.436 20 Q N 0.496 120.143 119.800 -0.256 0.000 2.119 20 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 20 Q C 2.414 178.241 176.000 -0.288 0.000 0.972 20 Q CA 0.858 56.524 55.803 -0.229 0.000 0.847 20 Q CB -0.082 28.557 28.738 -0.165 0.000 0.903 20 Q HN 0.473 nan 8.270 nan 0.000 0.433 21 N N 0.558 119.000 118.700 -0.430 0.000 2.270 21 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 21 N C 1.802 177.014 175.510 -0.496 0.000 1.016 21 N CA 0.706 53.382 53.050 -0.624 0.000 0.870 21 N CB 0.031 37.693 38.487 -1.375 0.000 0.979 21 N HN 0.184 nan 8.380 nan 0.000 0.431 22 L N 0.836 121.803 121.223 -0.427 0.000 2.156 22 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 22 L C 1.884 178.558 176.870 -0.326 0.000 1.095 22 L CA 1.278 55.933 54.840 -0.308 0.000 0.770 22 L CB -0.577 41.275 42.059 -0.345 0.000 0.914 22 L HN -0.176 nan 8.230 nan 0.000 0.439 23 V N 0.327 120.022 119.914 -0.364 0.000 2.453 23 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 23 V C 2.853 178.876 176.094 -0.118 0.000 1.048 23 V CA 1.307 63.437 62.300 -0.283 0.000 1.049 23 V CB -1.075 30.589 31.823 -0.266 0.000 0.672 23 V HN 0.600 nan 8.190 nan 0.000 0.457 24 A N 0.084 122.867 122.820 -0.062 0.000 1.972 24 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 24 A C 2.363 179.992 177.584 0.076 0.000 1.169 24 A CA 1.914 54.021 52.037 0.115 0.000 0.635 24 A CB -0.568 18.526 19.000 0.157 0.000 0.810 24 A HN 0.548 nan 8.150 nan 0.000 0.446 25 A N -1.059 121.755 122.820 -0.011 0.000 1.968 25 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 25 A C 1.942 179.498 177.584 -0.047 0.000 1.169 25 A CA 1.342 53.375 52.037 -0.008 0.000 0.638 25 A CB -0.365 18.628 19.000 -0.012 0.000 0.812 25 A HN 0.379 nan 8.150 nan 0.000 0.446 26 L N -0.572 120.593 121.223 -0.097 0.000 2.109 26 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 26 L C 2.791 179.624 176.870 -0.061 0.000 1.086 26 L CA 1.718 56.486 54.840 -0.119 0.000 0.760 26 L CB -0.919 41.019 42.059 -0.201 0.000 0.910 26 L HN 0.384 nan 8.230 nan 0.000 0.437 27 A N -1.406 121.384 122.820 -0.051 0.000 2.014 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 27 A C 2.278 179.822 177.584 -0.067 0.000 1.163 27 A CA 1.210 53.210 52.037 -0.061 0.000 0.652 27 A CB -0.432 18.504 19.000 -0.106 0.000 0.808 27 A HN 0.478 nan 8.150 nan 0.000 0.449 28 E N -0.502 119.674 120.200 -0.040 0.000 2.204 28 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 28 E C 1.555 178.146 176.600 -0.016 0.000 0.989 28 E CA 0.822 57.209 56.400 -0.020 0.000 0.824 28 E CB -0.134 29.581 29.700 0.025 0.000 0.756 28 E HN 0.667 nan 8.360 nan 0.000 0.477 29 M N -0.908 118.682 119.600 -0.017 0.000 2.561 29 M HA 0.137 4.617 4.480 -0.000 0.000 0.238 29 M C 1.121 177.422 176.300 0.001 0.000 1.131 29 M CA 0.736 56.032 55.300 -0.007 0.000 1.046 29 M CB 0.909 33.503 32.600 -0.009 0.000 1.532 29 M HN 0.289 nan 8.290 nan 0.000 0.497 30 G N 0.710 109.505 108.800 -0.009 0.000 2.143 30 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.249 30 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.249 30 G C -0.078 174.834 174.900 0.020 0.000 0.981 30 G CA -0.231 44.868 45.100 -0.002 0.000 0.665 30 G HN 0.322 nan 8.290 nan 0.000 0.528 31 K N 0.646 121.065 120.400 0.032 0.000 2.270 31 K HA 0.339 4.659 4.320 -0.000 0.000 0.276 31 K C 0.458 177.108 176.600 0.082 0.000 1.023 31 K CA -0.202 56.137 56.287 0.087 0.000 0.955 31 K CB 1.064 33.629 32.500 0.108 0.000 0.975 31 K HN 0.271 nan 8.250 nan 0.000 0.471 32 K N 2.121 122.587 120.400 0.109 0.000 2.262 32 K HA 0.292 4.612 4.320 -0.000 0.000 0.282 32 K C -0.517 176.167 176.600 0.140 0.000 1.066 32 K CA -0.420 55.918 56.287 0.086 0.000 0.901 32 K CB 0.928 33.464 32.500 0.060 0.000 1.089 32 K HN 0.229 nan 8.250 nan 0.000 0.476 33 V N 3.680 123.668 119.914 0.123 0.000 2.962 33 V HA 0.506 4.626 4.120 -0.000 0.000 0.313 33 V C -0.587 175.583 176.094 0.126 0.000 1.099 33 V CA -1.100 61.307 62.300 0.179 0.000 0.971 33 V CB 2.066 34.023 31.823 0.223 0.000 1.028 33 V HN 0.784 nan 8.190 nan 0.000 0.430 34 M N 4.276 123.964 119.600 0.147 0.000 2.327 34 M HA 0.688 5.168 4.480 -0.000 0.000 0.298 34 M C -1.888 174.478 176.300 0.111 0.000 1.065 34 M CA -0.571 54.787 55.300 0.095 0.000 0.916 34 M CB 1.904 34.545 32.600 0.068 0.000 1.630 34 M HN 0.786 nan 8.290 nan 0.000 0.442 35 I N 5.558 126.177 120.570 0.081 0.000 2.362 35 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 35 I C -1.527 174.619 176.117 0.048 0.000 0.994 35 I CA -0.753 60.595 61.300 0.080 0.000 1.158 35 I CB 1.422 39.457 38.000 0.059 0.000 1.315 35 I HN 0.519 nan 8.210 nan 0.000 0.451 36 V N 7.511 127.445 119.914 0.035 0.000 2.328 36 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 36 V C 0.833 177.012 176.094 0.142 0.000 1.021 36 V CA -0.512 61.845 62.300 0.096 0.000 0.838 36 V CB 0.946 32.859 31.823 0.150 0.000 0.999 36 V HN 0.876 nan 8.190 nan 0.000 0.447 37 G N 3.078 111.945 108.800 0.110 0.000 2.364 37 G HA2 0.329 4.289 3.960 -0.000 0.000 0.267 37 G HA3 0.329 4.289 3.960 -0.000 0.000 0.267 37 G C 0.083 175.062 174.900 0.131 0.000 1.233 37 G CA -0.185 44.974 45.100 0.098 0.000 0.885 37 G HN 0.829 nan 8.290 nan 0.000 0.490 38 C N 3.159 122.542 119.300 0.137 0.000 2.808 38 C HA 0.379 4.839 4.460 -0.000 0.000 0.261 38 C C -0.083 175.028 174.990 0.202 0.000 1.574 38 C CA -1.037 58.092 59.018 0.186 0.000 1.611 38 C CB -1.268 26.597 27.740 0.207 0.000 2.726 38 C HN 0.731 nan 8.230 nan 0.000 0.528 39 D N 0.579 121.062 120.400 0.138 0.000 2.896 39 D HA 0.274 4.914 4.640 -0.000 0.000 0.241 39 D C -2.015 174.347 176.300 0.104 0.000 1.188 39 D CA -1.389 52.668 54.000 0.094 0.000 0.879 39 D CB 2.909 43.716 40.800 0.011 0.000 1.553 39 D HN -0.154 nan 8.370 nan 0.000 0.515 40 P HA -0.169 nan 4.420 nan 0.000 0.217 40 P C -0.299 177.032 177.300 0.052 0.000 1.162 40 P CA 1.513 64.672 63.100 0.098 0.000 0.901 40 P CB 0.167 31.928 31.700 0.101 0.000 0.793 41 K N 0.213 120.632 120.400 0.032 0.000 2.412 41 K HA 0.301 4.621 4.320 -0.000 0.000 0.281 41 K C 0.215 176.826 176.600 0.019 0.000 1.027 41 K CA -0.139 56.158 56.287 0.016 0.000 0.989 41 K CB 0.333 32.834 32.500 0.003 0.000 0.935 41 K HN -0.013 nan 8.250 nan 0.000 0.475 42 A N 3.903 126.732 122.820 0.015 0.000 3.094 42 A HA 0.060 4.380 4.320 -0.000 0.000 0.288 42 A C 0.168 177.756 177.584 0.006 0.000 1.519 42 A CA -0.489 51.558 52.037 0.016 0.000 1.227 42 A CB -0.346 18.663 19.000 0.015 0.000 1.175 42 A HN 0.816 nan 8.150 nan 0.000 0.568 43 D N -0.634 119.767 120.400 0.002 0.000 2.469 43 D HA -0.003 4.637 4.640 -0.000 0.000 0.213 43 D C 0.735 177.025 176.300 -0.015 0.000 1.135 43 D CA 0.408 54.403 54.000 -0.009 0.000 0.834 43 D CB -0.367 40.424 40.800 -0.014 0.000 1.009 43 D HN 0.227 nan 8.370 nan 0.000 0.507 44 S N 0.048 115.743 115.700 -0.008 0.000 2.653 44 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 44 S C 1.209 175.798 174.600 -0.019 0.000 0.970 44 S CA 1.246 59.438 58.200 -0.013 0.000 0.947 44 S CB -0.284 62.920 63.200 0.006 0.000 0.771 44 S HN 0.622 nan 8.310 nan 0.000 0.538 45 T N -2.350 112.193 114.554 -0.018 0.000 3.328 45 T HA 0.293 4.643 4.350 -0.000 0.000 0.305 45 T C 0.941 175.626 174.700 -0.026 0.000 0.939 45 T CA -0.570 61.517 62.100 -0.022 0.000 0.950 45 T CB 0.018 68.879 68.868 -0.011 0.000 1.182 45 T HN 0.196 nan 8.240 nan 0.000 0.545 46 R N 1.100 121.586 120.500 -0.022 0.000 2.092 46 R HA 0.186 4.526 4.340 -0.000 0.000 0.231 46 R C 1.767 178.067 176.300 0.000 0.000 1.119 46 R CA 1.121 57.214 56.100 -0.012 0.000 0.970 46 R CB -0.423 29.868 30.300 -0.015 0.000 0.864 46 R HN 0.445 nan 8.270 nan 0.000 0.440 47 L N 0.285 121.497 121.223 -0.019 0.000 2.217 47 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 47 L C 2.033 178.913 176.870 0.016 0.000 1.107 47 L CA 0.401 55.238 54.840 -0.006 0.000 0.783 47 L CB -0.232 41.786 42.059 -0.069 0.000 0.919 47 L HN 0.223 nan 8.230 nan 0.000 0.442 48 I N -0.117 120.428 120.570 -0.041 0.000 2.480 48 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 48 I C 2.181 178.148 176.117 -0.251 0.000 1.124 48 I CA 1.339 62.594 61.300 -0.075 0.000 1.444 48 I CB -0.500 37.479 38.000 -0.034 0.000 1.098 48 I HN 0.233 nan 8.210 nan 0.000 0.428 49 L N -0.652 120.463 121.223 -0.180 0.000 2.567 49 L HA 0.097 4.437 4.340 -0.000 0.000 0.225 49 L C 0.363 177.143 176.870 -0.151 0.000 1.119 49 L CA 0.201 54.923 54.840 -0.198 0.000 0.871 49 L CB -0.602 41.413 42.059 -0.074 0.000 1.036 49 L HN 0.376 nan 8.230 nan 0.000 0.459 50 H N -0.837 118.229 119.070 -0.007 0.000 2.862 50 H HA -0.169 4.387 4.556 -0.000 0.000 0.290 50 H C 0.329 175.648 175.328 -0.015 0.000 1.211 50 H CA 0.282 56.320 56.048 -0.017 0.000 1.140 50 H CB -1.203 28.556 29.762 -0.004 0.000 1.341 50 H HN 0.390 nan 8.280 nan 0.000 0.392 51 S N -0.638 115.108 115.700 0.076 0.000 2.686 51 S HA 0.225 4.695 4.470 -0.000 0.000 0.273 51 S C -1.595 173.013 174.600 0.015 0.000 1.060 51 S CA -1.186 57.037 58.200 0.039 0.000 0.845 51 S CB 1.352 64.576 63.200 0.039 0.000 1.086 51 S HN 0.200 nan 8.310 nan 0.000 0.461 52 K N 2.080 122.484 120.400 0.008 0.000 2.349 52 K HA 0.506 4.826 4.320 -0.000 0.000 0.288 52 K C 0.330 176.931 176.600 0.002 0.000 1.058 52 K CA 0.047 56.334 56.287 0.002 0.000 0.953 52 K CB 0.761 33.261 32.500 -0.000 0.000 0.997 52 K HN 0.772 nan 8.250 nan 0.000 0.477 53 A N 3.705 126.525 122.820 0.000 0.000 2.477 53 A HA 0.060 4.380 4.320 -0.000 0.000 0.246 53 A C 0.792 178.376 177.584 0.001 0.000 1.078 53 A CA 0.068 52.105 52.037 0.000 0.000 0.770 53 A CB 0.367 19.367 19.000 0.001 0.000 1.011 53 A HN 0.699 nan 8.150 nan 0.000 0.494 54 Q N 1.084 120.884 119.800 -0.000 0.000 2.378 54 Q HA 0.041 4.381 4.340 -0.000 0.000 0.229 54 Q C -0.307 175.690 176.000 -0.006 0.000 0.882 54 Q CA 0.473 56.274 55.803 -0.002 0.000 0.936 54 Q CB 0.034 28.770 28.738 -0.002 0.000 1.092 54 Q HN 0.826 nan 8.270 nan 0.000 0.535 55 N N 2.202 120.898 118.700 -0.005 0.000 2.968 55 N HA 0.040 4.780 4.740 -0.000 0.000 0.271 55 N C -0.702 174.801 175.510 -0.013 0.000 1.174 55 N CA 0.093 53.137 53.050 -0.010 0.000 1.096 55 N CB 0.488 38.972 38.487 -0.005 0.000 1.403 55 N HN 0.085 nan 8.380 nan 0.000 0.522 56 T N -2.298 112.245 114.554 -0.018 0.000 2.889 56 T HA 0.342 4.692 4.350 -0.000 0.000 0.291 56 T C 1.724 176.391 174.700 -0.055 0.000 0.995 56 T CA -0.762 61.326 62.100 -0.020 0.000 1.092 56 T CB 0.900 69.761 68.868 -0.011 0.000 0.954 56 T HN 0.173 nan 8.240 nan 0.000 0.506 57 I N 1.312 121.839 120.570 -0.071 0.000 2.118 57 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 57 I C 2.562 178.570 176.117 -0.181 0.000 1.070 57 I CA 1.456 62.651 61.300 -0.176 0.000 1.327 57 I CB -0.419 37.474 38.000 -0.178 0.000 1.034 57 I HN 0.583 nan 8.210 nan 0.000 0.405 58 M N 0.142 119.677 119.600 -0.109 0.000 2.080 58 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 58 M C 2.198 178.452 176.300 -0.077 0.000 1.068 58 M CA 1.826 57.073 55.300 -0.089 0.000 1.109 58 M CB -1.257 31.314 32.600 -0.047 0.000 1.342 58 M HN 0.193 nan 8.290 nan 0.000 0.405 59 E N -0.767 119.398 120.200 -0.058 0.000 2.106 59 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 59 E C 1.893 178.457 176.600 -0.058 0.000 0.984 59 E CA 1.045 57.417 56.400 -0.046 0.000 0.806 59 E CB -0.104 29.578 29.700 -0.030 0.000 0.750 59 E HN 0.215 nan 8.360 nan 0.000 0.458 60 M N -0.074 119.479 119.600 -0.078 0.000 2.229 60 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 60 M C 1.898 178.134 176.300 -0.106 0.000 1.063 60 M CA 1.213 56.461 55.300 -0.086 0.000 1.114 60 M CB -0.054 32.486 32.600 -0.101 0.000 1.387 60 M HN 0.128 nan 8.290 nan 0.000 0.420 61 A N -0.891 121.843 122.820 -0.143 0.000 2.014 61 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 61 A C 2.244 179.777 177.584 -0.085 0.000 1.163 61 A CA 1.471 53.422 52.037 -0.144 0.000 0.652 61 A CB -1.007 17.882 19.000 -0.186 0.000 0.808 61 A HN 0.508 nan 8.150 nan 0.000 0.449 62 A N -0.113 122.666 122.820 -0.069 0.000 2.014 62 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 62 A C 1.881 179.443 177.584 -0.037 0.000 1.163 62 A CA 1.413 53.422 52.037 -0.046 0.000 0.652 62 A CB -0.291 18.687 19.000 -0.037 0.000 0.808 62 A HN 0.627 nan 8.150 nan 0.000 0.449 63 E N -0.208 119.968 120.200 -0.040 0.000 2.060 63 E HA 0.050 4.400 4.350 -0.000 0.000 0.189 63 E C 2.079 178.662 176.600 -0.029 0.000 0.974 63 E CA 0.708 57.090 56.400 -0.030 0.000 0.808 63 E CB -0.238 29.445 29.700 -0.028 0.000 0.768 63 E HN 0.527 nan 8.360 nan 0.000 0.453 64 A N 0.447 123.245 122.820 -0.037 0.000 2.248 64 A HA 0.119 4.439 4.320 -0.000 0.000 0.210 64 A C 1.696 179.265 177.584 -0.025 0.000 1.174 64 A CA 1.359 53.378 52.037 -0.030 0.000 0.750 64 A CB -0.589 18.388 19.000 -0.038 0.000 0.780 64 A HN 0.416 nan 8.150 nan 0.000 0.478 65 G N -2.257 106.527 108.800 -0.028 0.000 4.165 65 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.211 65 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.211 65 G C 0.412 175.296 174.900 -0.026 0.000 1.469 65 G CA 0.355 45.442 45.100 -0.021 0.000 0.964 65 G HN 0.977 nan 8.290 nan 0.000 0.613 66 T N -0.089 114.449 114.554 -0.027 0.000 2.896 66 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 66 T C 1.379 176.052 174.700 -0.045 0.000 1.108 66 T CA 0.108 62.191 62.100 -0.029 0.000 1.004 66 T CB 2.233 71.096 68.868 -0.009 0.000 1.159 66 T HN 0.708 nan 8.240 nan 0.000 0.499 67 V N 1.019 120.898 119.914 -0.057 0.000 2.594 67 V HA -0.118 4.002 4.120 -0.000 0.000 0.253 67 V C 2.350 178.455 176.094 0.018 0.000 1.069 67 V CA 1.834 64.072 62.300 -0.103 0.000 1.082 67 V CB -0.629 31.149 31.823 -0.076 0.000 0.680 67 V HN 0.932 nan 8.190 nan 0.000 0.469 68 E N 0.223 120.452 120.200 0.048 0.000 2.268 68 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 68 E C 1.234 177.879 176.600 0.075 0.000 0.995 68 E CA 1.075 57.524 56.400 0.082 0.000 0.836 68 E CB 0.039 29.768 29.700 0.049 0.000 0.763 68 E HN 0.656 nan 8.360 nan 0.000 0.491 69 D N 0.295 120.718 120.400 0.039 0.000 2.328 69 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 69 D C -0.034 176.286 176.300 0.034 0.000 1.072 69 D CA 0.001 54.019 54.000 0.030 0.000 0.850 69 D CB 0.398 41.202 40.800 0.007 0.000 0.922 69 D HN 0.132 nan 8.370 nan 0.000 0.516 70 L N 1.039 122.295 121.223 0.054 0.000 2.360 70 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 70 L C -0.235 176.783 176.870 0.247 0.000 1.057 70 L CA -0.231 54.637 54.840 0.047 0.000 0.803 70 L CB 1.385 43.299 42.059 -0.242 0.000 1.207 70 L HN -0.227 nan 8.230 nan 0.000 0.445 71 E N 3.438 123.767 120.200 0.216 0.000 2.256 71 E HA 0.221 4.571 4.350 -0.000 0.000 0.268 71 E C 0.577 177.317 176.600 0.233 0.000 0.877 71 E CA -0.572 55.957 56.400 0.215 0.000 0.757 71 E CB 2.017 31.775 29.700 0.096 0.000 1.183 71 E HN 0.632 nan 8.360 nan 0.000 0.418 72 L N 2.106 123.443 121.223 0.190 0.000 2.058 72 L HA -0.369 3.971 4.340 -0.000 0.000 0.226 72 L C 1.700 178.622 176.870 0.087 0.000 1.089 72 L CA 1.874 56.785 54.840 0.118 0.000 0.799 72 L CB -0.284 41.756 42.059 -0.031 0.000 0.900 72 L HN 0.647 nan 8.230 nan 0.000 0.442 73 E N -0.236 119.994 120.200 0.051 0.000 2.219 73 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 73 E C 1.665 178.286 176.600 0.037 0.000 0.998 73 E CA 1.524 57.944 56.400 0.033 0.000 0.818 73 E CB -0.292 29.421 29.700 0.021 0.000 0.741 73 E HN 0.584 nan 8.360 nan 0.000 0.477 74 D N -0.207 120.223 120.400 0.050 0.000 2.224 74 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 74 D C 1.780 178.096 176.300 0.027 0.000 0.965 74 D CA 1.474 55.493 54.000 0.032 0.000 0.852 74 D CB 0.301 41.115 40.800 0.024 0.000 0.947 74 D HN 0.334 nan 8.370 nan 0.000 0.494 75 V N -1.698 118.247 119.914 0.051 0.000 3.604 75 V HA 0.252 4.372 4.120 -0.000 0.000 0.277 75 V C 0.381 176.503 176.094 0.047 0.000 1.399 75 V CA -0.406 61.920 62.300 0.043 0.000 1.034 75 V CB 0.133 31.986 31.823 0.050 0.000 0.824 75 V HN -0.093 nan 8.190 nan 0.000 0.439 76 L N 2.346 123.597 121.223 0.046 0.000 2.262 76 L HA 0.796 5.136 4.340 -0.000 0.000 0.288 76 L C -0.406 176.472 176.870 0.013 0.000 1.035 76 L CA -0.149 54.707 54.840 0.027 0.000 0.820 76 L CB 0.775 42.845 42.059 0.018 0.000 1.204 76 L HN 0.106 nan 8.230 nan 0.000 0.424 77 K N 3.486 123.890 120.400 0.007 0.000 2.267 77 K HA 0.872 5.192 4.320 -0.000 0.000 0.246 77 K C -0.935 175.659 176.600 -0.010 0.000 0.954 77 K CA -0.363 55.922 56.287 -0.002 0.000 0.824 77 K CB 2.117 34.614 32.500 -0.005 0.000 1.167 77 K HN 0.625 nan 8.250 nan 0.000 0.431 78 A N 1.034 123.844 122.820 -0.016 0.000 2.305 78 A HA 0.789 5.109 4.320 -0.000 0.000 0.322 78 A C 0.060 177.621 177.584 -0.039 0.000 1.187 78 A CA 0.026 52.049 52.037 -0.023 0.000 0.825 78 A CB 0.928 19.916 19.000 -0.020 0.000 1.164 78 A HN 0.674 nan 8.150 nan 0.000 0.498 79 G N -0.329 108.440 108.800 -0.051 0.000 3.257 79 G HA2 0.455 4.415 3.960 -0.000 0.000 0.205 79 G HA3 0.455 4.415 3.960 -0.000 0.000 0.205 79 G C -0.631 174.237 174.900 -0.054 0.000 1.234 79 G CA -0.699 44.349 45.100 -0.087 0.000 0.918 79 G HN 0.796 nan 8.290 nan 0.000 0.602 80 Y N 1.051 121.233 120.300 -0.196 0.000 2.987 80 Y HA 0.223 4.773 4.550 -0.000 0.000 0.339 80 Y C 1.546 177.421 175.900 -0.041 0.000 1.272 80 Y CA 1.701 59.752 58.100 -0.082 0.000 1.562 80 Y CB 0.284 38.723 38.460 -0.035 0.000 1.253 80 Y HN 1.490 nan 8.280 nan 0.000 0.604 81 G N 3.185 111.510 108.800 -0.791 0.000 2.180 81 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.263 81 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.263 81 G C 1.125 175.876 174.900 -0.249 0.000 0.989 81 G CA 1.011 45.752 45.100 -0.597 0.000 0.692 81 G HN 2.244 nan 8.290 nan 0.000 0.526 82 G N -2.522 106.179 108.800 -0.166 0.000 2.162 82 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.260 82 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.260 82 G C 0.573 175.442 174.900 -0.053 0.000 0.976 82 G CA 0.579 45.628 45.100 -0.086 0.000 0.655 82 G HN 1.687 nan 8.290 nan 0.000 0.533 83 V N 1.005 120.888 119.914 -0.052 0.000 2.617 83 V HA 0.194 4.314 4.120 -0.000 0.000 0.304 83 V C 1.034 177.124 176.094 -0.007 0.000 1.040 83 V CA 0.573 62.865 62.300 -0.014 0.000 1.149 83 V CB 0.949 32.771 31.823 -0.001 0.000 0.914 83 V HN 0.374 nan 8.190 nan 0.000 0.487 84 K N 3.612 124.018 120.400 0.010 0.000 2.172 84 K HA 0.588 4.908 4.320 -0.000 0.000 0.276 84 K C -0.916 175.693 176.600 0.014 0.000 1.013 84 K CA -0.408 55.884 56.287 0.008 0.000 0.913 84 K CB 1.123 33.630 32.500 0.012 0.000 1.055 84 K HN 0.712 nan 8.250 nan 0.000 0.461 85 C N 2.244 121.549 119.300 0.008 0.000 2.547 85 C HA 0.637 5.097 4.460 -0.000 0.000 0.313 85 C C -0.617 174.385 174.990 0.021 0.000 1.191 85 C CA -0.924 58.102 59.018 0.013 0.000 1.474 85 C CB 1.012 28.753 27.740 0.001 0.000 2.081 85 C HN 0.523 nan 8.230 nan 0.000 0.476 86 V N 2.036 121.970 119.914 0.034 0.000 2.760 86 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 86 V C -0.867 175.261 176.094 0.057 0.000 1.077 86 V CA -0.497 61.831 62.300 0.048 0.000 0.910 86 V CB 1.959 33.819 31.823 0.062 0.000 1.008 86 V HN 0.808 nan 8.190 nan 0.000 0.424 87 E N 1.639 121.869 120.200 0.049 0.000 2.165 87 E HA 0.428 4.778 4.350 -0.000 0.000 0.266 87 E C 0.453 177.084 176.600 0.052 0.000 0.889 87 E CA -0.404 56.027 56.400 0.051 0.000 0.756 87 E CB 2.269 31.988 29.700 0.032 0.000 1.131 87 E HN 0.630 nan 8.360 nan 0.000 0.411 88 S N 1.850 117.594 115.700 0.074 0.000 2.359 88 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 88 S C 1.050 175.670 174.600 0.033 0.000 1.035 88 S CA 1.163 59.401 58.200 0.064 0.000 1.018 88 S CB -0.252 63.002 63.200 0.090 0.000 0.876 88 S HN 0.891 nan 8.310 nan 0.000 0.448 89 G N -0.216 108.610 108.800 0.043 0.000 2.782 89 G HA2 0.326 4.286 3.960 -0.000 0.000 0.228 89 G HA3 0.326 4.286 3.960 -0.000 0.000 0.228 89 G C -0.044 174.878 174.900 0.035 0.000 1.372 89 G CA -0.631 44.486 45.100 0.028 0.000 0.862 89 G HN 1.399 nan 8.290 nan 0.000 0.547 90 G N -1.613 107.202 108.800 0.025 0.000 2.345 90 G HA2 0.717 4.677 3.960 -0.000 0.000 0.285 90 G HA3 0.717 4.677 3.960 -0.000 0.000 0.285 90 G C -2.994 171.922 174.900 0.026 0.000 1.297 90 G CA 0.515 45.633 45.100 0.029 0.000 0.875 90 G HN 1.231 nan 8.290 nan 0.000 0.506 91 P HA 0.324 nan 4.420 nan 0.000 0.272 91 P C -0.153 177.162 177.300 0.026 0.000 1.254 91 P CA -0.114 63.001 63.100 0.025 0.000 0.795 91 P CB 0.475 32.194 31.700 0.031 0.000 1.022 92 E N 0.066 120.278 120.200 0.019 0.000 2.280 92 E HA 0.296 4.646 4.350 -0.000 0.000 0.264 92 E C -2.104 174.508 176.600 0.020 0.000 1.064 92 E CA -1.790 54.620 56.400 0.016 0.000 0.900 92 E CB -0.395 29.312 29.700 0.011 0.000 1.123 92 E HN 0.361 nan 8.360 nan 0.000 0.418 93 P HA 0.021 nan 4.420 nan 0.000 0.267 93 P C 0.291 177.602 177.300 0.018 0.000 1.200 93 P CA 0.679 63.790 63.100 0.019 0.000 0.772 93 P CB 0.400 32.108 31.700 0.013 0.000 0.855 94 G N -0.234 108.579 108.800 0.022 0.000 2.159 94 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.256 94 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.256 94 G C -0.129 174.783 174.900 0.020 0.000 0.977 94 G CA 0.081 45.193 45.100 0.020 0.000 0.652 94 G HN 0.710 nan 8.290 nan 0.000 0.531 95 V N -1.224 118.704 119.914 0.023 0.000 3.178 95 V HA 0.833 4.953 4.120 -0.000 0.000 0.302 95 V C 0.836 176.944 176.094 0.023 0.000 1.262 95 V CA 1.242 63.554 62.300 0.020 0.000 1.030 95 V CB 1.696 33.528 31.823 0.014 0.000 1.074 95 V HN 2.379 nan 8.190 nan 0.000 0.438 96 G N 2.365 111.176 108.800 0.019 0.000 2.642 96 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.231 96 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.231 96 G C -0.136 174.779 174.900 0.024 0.000 1.338 96 G CA 0.143 45.254 45.100 0.018 0.000 0.883 96 G HN 2.153 nan 8.290 nan 0.000 0.570 97 C N 0.281 119.593 119.300 0.020 0.000 3.078 97 C HA 0.776 5.236 4.460 -0.000 0.000 0.320 97 C C 1.661 176.655 174.990 0.005 0.000 1.039 97 C CA 0.481 59.511 59.018 0.019 0.000 1.386 97 C CB -0.035 27.705 27.740 -0.000 0.000 1.836 97 C HN 2.159 nan 8.230 nan 0.000 0.514 98 A N 3.302 126.155 122.820 0.055 0.000 1.972 98 A HA 0.094 4.414 4.320 -0.000 0.000 0.219 98 A C 2.177 179.669 177.584 -0.153 0.000 1.169 98 A CA 2.243 54.321 52.037 0.067 0.000 0.635 98 A CB -0.738 18.420 19.000 0.263 0.000 0.810 98 A HN 1.404 nan 8.150 nan 0.000 0.446 99 G N -0.361 108.264 108.800 -0.292 0.000 2.418 99 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 99 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 99 G C 1.696 176.349 174.900 -0.412 0.000 1.158 99 G CA 1.250 45.919 45.100 -0.719 0.000 0.771 99 G HN 0.526 nan 8.290 nan 0.000 0.545 100 R N 0.929 121.307 120.500 -0.203 0.000 2.092 100 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 100 R C 2.639 178.872 176.300 -0.112 0.000 1.119 100 R CA 1.705 57.729 56.100 -0.127 0.000 0.970 100 R CB -1.158 29.100 30.300 -0.070 0.000 0.864 100 R HN 0.232 nan 8.270 nan 0.000 0.440 101 G N -0.421 108.315 108.800 -0.106 0.000 2.442 101 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 101 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 101 G C 1.387 176.246 174.900 -0.068 0.000 1.141 101 G CA 1.052 46.111 45.100 -0.069 0.000 0.763 101 G HN 0.243 nan 8.290 nan 0.000 0.554 102 V N 1.209 121.045 119.914 -0.131 0.000 2.307 102 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 102 V C 2.793 178.851 176.094 -0.060 0.000 1.045 102 V CA 1.546 63.791 62.300 -0.091 0.000 1.024 102 V CB -0.438 31.270 31.823 -0.192 0.000 0.651 102 V HN 0.400 nan 8.190 nan 0.000 0.449 103 I N 0.195 120.703 120.570 -0.103 0.000 2.194 103 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 103 I C 2.500 178.614 176.117 -0.004 0.000 1.093 103 I CA 2.078 63.345 61.300 -0.054 0.000 1.355 103 I CB -0.707 37.254 38.000 -0.065 0.000 1.046 103 I HN 0.325 nan 8.210 nan 0.000 0.413 104 T N 0.419 114.969 114.554 -0.007 0.000 2.857 104 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 104 T C 2.058 176.801 174.700 0.071 0.000 1.048 104 T CA 1.220 63.335 62.100 0.024 0.000 1.139 104 T CB -0.221 68.645 68.868 -0.004 0.000 0.874 104 T HN 0.469 nan 8.240 nan 0.000 0.455 105 A N 1.779 124.632 122.820 0.056 0.000 1.877 105 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 105 A C 2.197 179.897 177.584 0.193 0.000 1.186 105 A CA 1.096 53.198 52.037 0.108 0.000 0.620 105 A CB -0.626 18.418 19.000 0.072 0.000 0.822 105 A HN 0.370 nan 8.150 nan 0.000 0.443 106 I N 0.759 121.418 120.570 0.148 0.000 2.179 106 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 106 I C 1.944 178.159 176.117 0.164 0.000 1.088 106 I CA 1.323 62.732 61.300 0.182 0.000 1.357 106 I CB -1.782 36.295 38.000 0.128 0.000 1.051 106 I HN 0.313 nan 8.210 nan 0.000 0.409 107 N N 0.850 119.626 118.700 0.127 0.000 2.149 107 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 107 N C 1.844 177.422 175.510 0.112 0.000 1.019 107 N CA 1.177 54.290 53.050 0.106 0.000 0.857 107 N CB -0.648 37.889 38.487 0.083 0.000 0.997 107 N HN 0.334 nan 8.380 nan 0.000 0.426 108 F N 1.724 121.677 119.950 0.005 0.000 2.075 108 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 108 F C 2.104 177.878 175.800 -0.044 0.000 1.113 108 F CA 1.136 59.127 58.000 -0.015 0.000 1.218 108 F CB -0.497 38.493 39.000 -0.016 0.000 0.984 108 F HN -0.071 nan 8.300 nan 0.000 0.472 109 L N 0.063 121.191 121.223 -0.158 0.000 2.046 109 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 109 L C 2.497 179.124 176.870 -0.404 0.000 1.077 109 L CA 1.782 56.387 54.840 -0.392 0.000 0.747 109 L CB -0.868 41.005 42.059 -0.310 0.000 0.896 109 L HN 0.186 nan 8.230 nan 0.000 0.432 110 E N 0.805 120.923 120.200 -0.137 0.000 2.058 110 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 110 E C 1.983 178.545 176.600 -0.063 0.000 0.997 110 E CA 1.731 58.148 56.400 0.028 0.000 0.801 110 E CB -0.002 29.783 29.700 0.142 0.000 0.746 110 E HN 0.443 nan 8.360 nan 0.000 0.450 111 E N -0.415 119.716 120.200 -0.116 0.000 2.158 111 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 111 E C 1.446 177.926 176.600 -0.200 0.000 0.982 111 E CA 0.763 57.091 56.400 -0.121 0.000 0.823 111 E CB 0.057 29.710 29.700 -0.079 0.000 0.766 111 E HN 0.213 nan 8.360 nan 0.000 0.468 112 E N -0.047 119.928 120.200 -0.376 0.000 2.502 112 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 112 E C 0.837 177.274 176.600 -0.273 0.000 1.062 112 E CA 0.400 56.565 56.400 -0.392 0.000 0.867 112 E CB 0.351 29.627 29.700 -0.708 0.000 0.888 112 E HN 0.345 nan 8.360 nan 0.000 0.510 113 G N 1.460 110.128 108.800 -0.220 0.000 2.305 113 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.287 113 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.287 113 G C 1.136 175.932 174.900 -0.174 0.000 1.036 113 G CA 0.659 45.671 45.100 -0.146 0.000 0.887 113 G HN 0.437 nan 8.290 nan 0.000 0.505 114 A N -0.473 122.160 122.820 -0.311 0.000 1.858 114 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 114 A C 1.974 179.440 177.584 -0.196 0.000 1.190 114 A CA 2.232 54.089 52.037 -0.300 0.000 0.617 114 A CB -0.534 18.206 19.000 -0.432 0.000 0.827 114 A HN 0.734 nan 8.150 nan 0.000 0.443 115 Y N 0.092 120.370 120.300 -0.036 0.000 2.097 115 Y HA -0.127 4.423 4.550 -0.000 0.000 0.282 115 Y C 1.377 177.255 175.900 -0.036 0.000 1.152 115 Y CA 0.801 58.882 58.100 -0.032 0.000 1.136 115 Y CB -1.056 37.393 38.460 -0.018 0.000 0.975 115 Y HN 0.474 nan 8.280 nan 0.000 0.498 116 E N 1.878 122.154 120.200 0.126 0.000 2.877 116 E HA -0.091 4.259 4.350 -0.000 0.000 0.230 116 E C -0.780 175.832 176.600 0.020 0.000 1.126 116 E CA 0.453 56.884 56.400 0.052 0.000 0.946 116 E CB -0.414 29.297 29.700 0.017 0.000 0.965 116 E HN 0.449 nan 8.360 nan 0.000 0.529 117 D N 1.340 121.754 120.400 0.023 0.000 3.734 117 D HA 0.005 4.645 4.640 -0.000 0.000 0.350 117 D C -1.233 175.071 176.300 0.007 0.000 1.511 117 D CA -0.154 53.852 54.000 0.010 0.000 0.956 117 D CB 0.563 41.370 40.800 0.012 0.000 1.470 117 D HN 0.367 nan 8.370 nan 0.000 0.598 118 D N 0.840 121.244 120.400 0.007 0.000 2.643 118 D HA 0.158 4.798 4.640 -0.000 0.000 0.244 118 D C -0.118 176.188 176.300 0.011 0.000 1.257 118 D CA -0.146 53.857 54.000 0.004 0.000 0.831 118 D CB -0.266 40.536 40.800 0.004 0.000 1.043 118 D HN 0.220 nan 8.370 nan 0.000 0.488 119 L N 0.666 121.898 121.223 0.015 0.000 2.426 119 L HA 0.126 4.466 4.340 -0.000 0.000 0.271 119 L C 1.178 178.049 176.870 0.002 0.000 1.169 119 L CA -0.154 54.704 54.840 0.029 0.000 0.836 119 L CB 0.914 42.997 42.059 0.041 0.000 1.112 119 L HN -0.126 nan 8.230 nan 0.000 0.465 120 D N 1.494 121.924 120.400 0.050 0.000 2.259 120 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 120 D C -0.117 176.049 176.300 -0.222 0.000 0.961 120 D CA 1.325 55.321 54.000 -0.007 0.000 0.878 120 D CB 0.430 41.361 40.800 0.218 0.000 1.009 120 D HN 0.164 nan 8.370 nan 0.000 0.490 121 F N 0.091 120.035 119.950 -0.009 0.000 2.576 121 F HA 0.418 4.945 4.527 -0.000 0.000 0.313 121 F C -0.297 175.443 175.800 -0.100 0.000 1.078 121 F CA -0.983 56.967 58.000 -0.084 0.000 0.921 121 F CB 2.371 41.382 39.000 0.020 0.000 1.232 121 F HN -0.432 nan 8.300 nan 0.000 0.459 122 V N 3.215 123.053 119.914 -0.127 0.000 2.525 122 V HA 0.429 4.549 4.120 -0.000 0.000 0.299 122 V C -1.190 174.657 176.094 -0.413 0.000 1.034 122 V CA -0.871 61.321 62.300 -0.181 0.000 0.863 122 V CB 1.674 33.348 31.823 -0.248 0.000 0.999 122 V HN 0.502 nan 8.190 nan 0.000 0.423 123 F N 4.053 123.917 119.950 -0.143 0.000 2.444 123 F HA 0.591 5.118 4.527 -0.000 0.000 0.342 123 F C -0.426 175.252 175.800 -0.203 0.000 1.121 123 F CA -0.628 57.310 58.000 -0.103 0.000 0.997 123 F CB 1.616 40.615 39.000 -0.002 0.000 1.130 123 F HN 0.378 nan 8.300 nan 0.000 0.454 124 Y N 1.612 122.028 120.300 0.194 0.000 2.404 124 Y HA 0.221 4.771 4.550 -0.000 0.000 0.344 124 Y C 0.002 175.935 175.900 0.055 0.000 0.970 124 Y CA -1.117 57.047 58.100 0.106 0.000 1.180 124 Y CB 0.687 39.178 38.460 0.052 0.000 1.138 124 Y HN 0.409 nan 8.280 nan 0.000 0.510 125 D N 3.671 124.168 120.400 0.160 0.000 2.479 125 D HA 0.293 4.933 4.640 -0.000 0.000 0.218 125 D C -0.695 175.595 176.300 -0.018 0.000 1.131 125 D CA -0.130 53.899 54.000 0.049 0.000 0.916 125 D CB 0.347 41.168 40.800 0.035 0.000 1.022 125 D HN 0.193 nan 8.370 nan 0.000 0.515 126 V N 3.874 123.690 119.914 -0.162 0.000 2.953 126 V HA 0.233 4.353 4.120 -0.000 0.000 0.304 126 V C 1.118 177.092 176.094 -0.200 0.000 1.073 126 V CA -0.938 61.224 62.300 -0.231 0.000 1.064 126 V CB 1.015 32.468 31.823 -0.617 0.000 1.047 126 V HN 0.499 nan 8.190 nan 0.000 0.478 127 L N 1.546 122.643 121.223 -0.209 0.000 2.476 127 L HA 0.553 4.893 4.340 -0.000 0.000 0.255 127 L C 1.420 178.186 176.870 -0.173 0.000 1.218 127 L CA 0.152 54.862 54.840 -0.216 0.000 0.819 127 L CB 0.027 41.877 42.059 -0.349 0.000 1.119 127 L HN 0.656 nan 8.230 nan 0.000 0.485 128 G N -0.402 108.328 108.800 -0.117 0.000 2.421 128 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 128 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 128 G C 0.325 175.204 174.900 -0.034 0.000 1.143 128 G CA 0.248 45.318 45.100 -0.049 0.000 0.784 128 G HN 0.793 nan 8.290 nan 0.000 0.541 129 D N 1.394 121.735 120.400 -0.098 0.000 2.485 129 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 129 D C 0.419 176.651 176.300 -0.113 0.000 1.112 129 D CA -0.242 53.716 54.000 -0.070 0.000 0.911 129 D CB 1.537 42.297 40.800 -0.065 0.000 1.019 129 D HN 0.113 nan 8.370 nan 0.000 0.516 130 V N 0.693 120.606 119.914 -0.001 0.000 2.149 130 V HA 0.021 4.141 4.120 -0.000 0.000 0.245 130 V C 1.524 177.698 176.094 0.133 0.000 1.349 130 V CA -0.501 61.850 62.300 0.086 0.000 1.289 130 V CB -0.404 31.529 31.823 0.183 0.000 1.401 130 V HN 0.292 nan 8.190 nan 0.000 0.501 131 V N 0.468 120.468 119.914 0.143 0.000 3.510 131 V HA 0.166 4.286 4.120 -0.000 0.000 0.270 131 V C 0.880 177.085 176.094 0.184 0.000 1.201 131 V CA 0.448 62.838 62.300 0.150 0.000 1.166 131 V CB -1.653 30.242 31.823 0.121 0.000 0.825 131 V HN 0.988 nan 8.190 nan 0.000 0.484 132 C N -3.132 116.324 119.300 0.261 0.000 3.288 132 C HA 0.833 5.293 4.460 -0.000 0.000 0.318 132 C C 1.796 176.884 174.990 0.163 0.000 1.356 132 C CA -0.217 58.910 59.018 0.181 0.000 1.359 132 C CB 1.060 28.877 27.740 0.129 0.000 1.688 132 C HN 0.369 nan 8.230 nan 0.000 0.467 133 G N 0.528 109.393 108.800 0.109 0.000 2.462 133 G HA2 0.138 4.098 3.960 -0.000 0.000 0.220 133 G HA3 0.138 4.098 3.960 -0.000 0.000 0.220 133 G C 1.380 176.299 174.900 0.032 0.000 1.121 133 G CA 1.369 46.535 45.100 0.110 0.000 0.758 133 G HN 1.530 nan 8.290 nan 0.000 0.559 134 G N 0.173 108.937 108.800 -0.060 0.000 2.443 134 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.219 134 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.219 134 G C 1.263 176.010 174.900 -0.254 0.000 1.131 134 G CA 0.277 45.252 45.100 -0.207 0.000 0.775 134 G HN 0.361 nan 8.290 nan 0.000 0.547 135 F N 0.868 120.835 119.950 0.028 0.000 2.811 135 F HA 0.413 4.940 4.527 -0.000 0.000 0.301 135 F C 2.253 178.086 175.800 0.055 0.000 1.151 135 F CA 0.080 58.105 58.000 0.042 0.000 1.412 135 F CB 0.424 39.467 39.000 0.072 0.000 1.113 135 F HN 0.207 nan 8.300 nan 0.000 0.579 136 A N -0.958 121.911 122.820 0.083 0.000 2.390 136 A HA 0.158 4.478 4.320 -0.000 0.000 0.232 136 A C 1.892 179.329 177.584 -0.245 0.000 1.233 136 A CA -0.019 51.931 52.037 -0.146 0.000 0.907 136 A CB -0.409 18.332 19.000 -0.432 0.000 0.967 136 A HN 0.220 nan 8.150 nan 0.000 0.512 137 M N 1.261 120.787 119.600 -0.124 0.000 2.106 137 M HA -0.065 4.415 4.480 -0.000 0.000 0.259 137 M C -1.193 174.974 176.300 -0.221 0.000 1.068 137 M CA 2.021 57.241 55.300 -0.134 0.000 1.100 137 M CB -1.149 31.393 32.600 -0.096 0.000 1.351 137 M HN 0.127 nan 8.290 nan 0.000 0.404 138 P HA -0.088 nan 4.420 nan 0.000 0.221 138 P C 0.891 177.962 177.300 -0.382 0.000 1.145 138 P CA 1.339 64.089 63.100 -0.583 0.000 0.795 138 P CB -0.492 30.891 31.700 -0.529 0.000 0.775 139 I N -5.482 114.931 120.570 -0.262 0.000 3.889 139 I HA 0.306 4.476 4.170 -0.000 0.000 0.332 139 I C 0.530 176.544 176.117 -0.171 0.000 1.493 139 I CA -0.576 60.593 61.300 -0.219 0.000 1.158 139 I CB 0.070 37.918 38.000 -0.254 0.000 1.117 139 I HN -0.277 nan 8.210 nan 0.000 0.411 140 R N 1.548 121.970 120.500 -0.129 0.000 2.574 140 R HA 0.318 4.658 4.340 -0.000 0.000 0.266 140 R C 0.029 176.332 176.300 0.005 0.000 1.157 140 R CA -0.648 55.463 56.100 0.017 0.000 1.187 140 R CB 0.617 30.928 30.300 0.018 0.000 1.179 140 R HN 0.310 nan 8.270 nan 0.000 0.600 141 E N 1.606 121.825 120.200 0.031 0.000 2.480 141 E HA -0.135 4.215 4.350 -0.000 0.000 0.258 141 E C -0.454 176.137 176.600 -0.015 0.000 0.984 141 E CA 0.448 56.852 56.400 0.007 0.000 0.930 141 E CB 0.161 29.868 29.700 0.012 0.000 0.936 141 E HN 0.425 nan 8.360 nan 0.000 0.466 142 N N 2.307 120.990 118.700 -0.029 0.000 2.882 142 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 142 N C -0.611 174.854 175.510 -0.074 0.000 1.079 142 N CA 0.870 53.894 53.050 -0.043 0.000 0.800 142 N CB -0.548 37.924 38.487 -0.025 0.000 1.124 142 N HN 0.407 nan 8.380 nan 0.000 0.557 143 K N 0.402 120.750 120.400 -0.087 0.000 2.750 143 K HA 0.659 4.979 4.320 -0.000 0.000 0.272 143 K C 0.473 177.030 176.600 -0.071 0.000 0.975 143 K CA 0.068 56.282 56.287 -0.122 0.000 1.410 143 K CB -0.462 31.924 32.500 -0.191 0.000 3.286 143 K HN 0.065 nan 8.250 nan 0.000 1.039 144 A N 1.979 124.777 122.820 -0.038 0.000 2.546 144 A HA 0.011 4.331 4.320 -0.000 0.000 0.243 144 A C 0.783 178.350 177.584 -0.028 0.000 1.063 144 A CA 0.356 52.411 52.037 0.030 0.000 0.757 144 A CB 0.119 19.174 19.000 0.092 0.000 0.991 144 A HN 0.392 nan 8.150 nan 0.000 0.503 145 Q N 0.562 120.337 119.800 -0.040 0.000 2.391 145 Q HA 0.062 4.402 4.340 -0.000 0.000 0.211 145 Q C -0.018 175.945 176.000 -0.062 0.000 0.908 145 Q CA 1.044 56.816 55.803 -0.052 0.000 0.920 145 Q CB 0.374 29.076 28.738 -0.060 0.000 1.056 145 Q HN 0.977 nan 8.270 nan 0.000 0.523 146 E N 0.242 120.397 120.200 -0.074 0.000 2.272 146 E HA 0.631 4.981 4.350 -0.000 0.000 0.269 146 E C -0.829 175.646 176.600 -0.207 0.000 0.877 146 E CA -0.568 55.735 56.400 -0.161 0.000 0.755 146 E CB 2.174 31.768 29.700 -0.176 0.000 1.192 146 E HN -0.090 nan 8.360 nan 0.000 0.422 147 I N 2.089 122.481 120.570 -0.297 0.000 2.474 147 I HA 0.357 4.527 4.170 -0.000 0.000 0.294 147 I C -1.262 174.633 176.117 -0.371 0.000 1.005 147 I CA -1.147 60.046 61.300 -0.179 0.000 1.113 147 I CB 1.193 39.168 38.000 -0.043 0.000 1.289 147 I HN 0.511 nan 8.210 nan 0.000 0.436 148 Y N 5.712 126.123 120.300 0.185 0.000 2.331 148 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 148 Y C -0.082 175.914 175.900 0.159 0.000 0.960 148 Y CA -0.726 57.468 58.100 0.155 0.000 1.130 148 Y CB 1.584 40.143 38.460 0.164 0.000 1.164 148 Y HN 0.313 nan 8.280 nan 0.000 0.458 149 I N 4.501 125.223 120.570 0.254 0.000 2.315 149 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 149 I C -0.563 175.649 176.117 0.158 0.000 1.006 149 I CA -0.911 60.504 61.300 0.191 0.000 1.265 149 I CB 0.928 39.002 38.000 0.123 0.000 1.387 149 I HN 0.233 nan 8.210 nan 0.000 0.475 150 V N 6.353 126.347 119.914 0.134 0.000 2.498 150 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 150 V C 0.352 176.480 176.094 0.057 0.000 1.048 150 V CA -0.273 62.077 62.300 0.084 0.000 0.967 150 V CB 0.835 32.696 31.823 0.064 0.000 0.988 150 V HN 1.067 nan 8.190 nan 0.000 0.473 151 C N 2.525 121.844 119.300 0.032 0.000 3.258 151 C HA 1.008 5.468 4.460 -0.000 0.000 0.376 151 C C -0.180 174.804 174.990 -0.011 0.000 1.869 151 C CA -0.171 58.860 59.018 0.021 0.000 1.189 151 C CB 1.439 29.201 27.740 0.037 0.000 2.230 151 C HN 0.925 nan 8.230 nan 0.000 0.432 152 S N -1.299 114.402 115.700 0.001 0.000 2.643 152 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 152 S C 0.441 175.056 174.600 0.024 0.000 1.166 152 S CA 0.152 58.344 58.200 -0.013 0.000 0.815 152 S CB 0.809 63.993 63.200 -0.026 0.000 1.139 152 S HN 2.143 nan 8.310 nan 0.000 0.472 153 G N -0.138 108.686 108.800 0.041 0.000 2.625 153 G HA2 0.075 4.035 3.960 -0.000 0.000 0.214 153 G HA3 0.075 4.035 3.960 -0.000 0.000 0.214 153 G C 0.171 175.103 174.900 0.053 0.000 1.132 153 G CA 0.164 45.301 45.100 0.061 0.000 0.782 153 G HN 0.736 nan 8.290 nan 0.000 0.538 154 E N 0.142 120.367 120.200 0.041 0.000 2.413 154 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 154 E C 1.317 177.947 176.600 0.050 0.000 1.015 154 E CA -0.554 55.870 56.400 0.039 0.000 0.916 154 E CB 0.868 30.585 29.700 0.028 0.000 0.947 154 E HN -0.028 nan 8.360 nan 0.000 0.440 155 M N 3.154 122.784 119.600 0.050 0.000 2.065 155 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 155 M C 1.588 177.938 176.300 0.083 0.000 1.071 155 M CA 2.010 57.347 55.300 0.063 0.000 1.109 155 M CB -0.175 32.452 32.600 0.045 0.000 1.313 155 M HN 0.654 nan 8.290 nan 0.000 0.408 156 M N 0.063 119.694 119.600 0.052 0.000 2.149 156 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 156 M C 2.336 178.703 176.300 0.112 0.000 1.064 156 M CA 1.791 57.126 55.300 0.058 0.000 1.102 156 M CB -1.869 30.736 32.600 0.009 0.000 1.369 156 M HN 0.437 nan 8.290 nan 0.000 0.408 157 A N -0.133 122.735 122.820 0.080 0.000 1.930 157 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 157 A C 2.231 179.867 177.584 0.087 0.000 1.175 157 A CA 1.404 53.486 52.037 0.074 0.000 0.627 157 A CB -0.495 18.533 19.000 0.046 0.000 0.815 157 A HN 0.482 nan 8.150 nan 0.000 0.443 158 M N -2.399 117.255 119.600 0.090 0.000 2.200 158 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 158 M C 2.199 178.553 176.300 0.091 0.000 1.066 158 M CA 1.556 56.901 55.300 0.074 0.000 1.127 158 M CB -0.410 32.229 32.600 0.065 0.000 1.379 158 M HN 0.603 nan 8.290 nan 0.000 0.420 159 Y N 1.151 121.460 120.300 0.015 0.000 2.181 159 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 159 Y C 2.398 178.307 175.900 0.015 0.000 1.146 159 Y CA 1.690 59.798 58.100 0.014 0.000 1.164 159 Y CB -0.306 38.162 38.460 0.014 0.000 0.982 159 Y HN 0.156 nan 8.280 nan 0.000 0.515 160 A N 0.470 123.416 122.820 0.210 0.000 1.902 160 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 160 A C 2.404 180.001 177.584 0.022 0.000 1.181 160 A CA 1.865 53.976 52.037 0.123 0.000 0.623 160 A CB -1.485 17.592 19.000 0.129 0.000 0.818 160 A HN 0.604 nan 8.150 nan 0.000 0.443 161 A N -0.050 122.784 122.820 0.024 0.000 1.930 161 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 161 A C 2.052 179.611 177.584 -0.041 0.000 1.175 161 A CA 1.664 53.706 52.037 0.009 0.000 0.627 161 A CB -0.700 18.315 19.000 0.025 0.000 0.815 161 A HN 0.692 nan 8.150 nan 0.000 0.443 162 N N -0.329 118.319 118.700 -0.088 0.000 2.270 162 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 162 N C 1.762 177.165 175.510 -0.178 0.000 1.016 162 N CA 1.128 54.098 53.050 -0.132 0.000 0.870 162 N CB -0.281 38.105 38.487 -0.167 0.000 0.979 162 N HN 0.686 nan 8.380 nan 0.000 0.431 163 N N 0.764 119.321 118.700 -0.240 0.000 2.142 163 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 163 N C 1.932 177.381 175.510 -0.102 0.000 1.023 163 N CA 0.670 53.592 53.050 -0.214 0.000 0.852 163 N CB 0.052 38.421 38.487 -0.198 0.000 0.998 163 N HN 0.233 nan 8.380 nan 0.000 0.424 164 I N 0.466 120.994 120.570 -0.071 0.000 2.394 164 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 164 I C 2.191 178.253 176.117 -0.092 0.000 1.136 164 I CA 0.628 61.887 61.300 -0.069 0.000 1.425 164 I CB -0.146 37.831 38.000 -0.040 0.000 1.079 164 I HN 0.104 nan 8.210 nan 0.000 0.425 165 S N 0.536 116.189 115.700 -0.077 0.000 2.402 165 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 165 S C 1.941 176.504 174.600 -0.061 0.000 1.021 165 S CA 1.131 59.290 58.200 -0.068 0.000 0.974 165 S CB -0.087 63.079 63.200 -0.057 0.000 0.800 165 S HN 0.389 nan 8.310 nan 0.000 0.484 166 K N 0.699 121.060 120.400 -0.066 0.000 2.025 166 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 166 K C 2.422 179.002 176.600 -0.033 0.000 1.049 166 K CA 1.146 57.401 56.287 -0.053 0.000 0.933 166 K CB -0.582 31.881 32.500 -0.062 0.000 0.714 166 K HN 0.407 nan 8.250 nan 0.000 0.438 167 G N 1.629 110.412 108.800 -0.029 0.000 2.442 167 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 167 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 167 G C 1.482 176.422 174.900 0.067 0.000 1.141 167 G CA 0.688 45.796 45.100 0.015 0.000 0.763 167 G HN 0.161 nan 8.290 nan 0.000 0.554 168 I N 0.480 121.048 120.570 -0.003 0.000 2.394 168 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 168 I C 2.695 178.846 176.117 0.056 0.000 1.136 168 I CA 0.183 61.498 61.300 0.026 0.000 1.425 168 I CB -0.211 37.745 38.000 -0.074 0.000 1.079 168 I HN 0.010 nan 8.210 nan 0.000 0.425 169 V N 1.934 121.849 119.914 0.001 0.000 2.317 169 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 169 V C 2.576 178.642 176.094 -0.046 0.000 1.065 169 V CA 1.929 64.216 62.300 -0.022 0.000 1.049 169 V CB -0.890 30.911 31.823 -0.036 0.000 0.651 169 V HN 0.475 nan 8.190 nan 0.000 0.450 170 K N -0.515 119.828 120.400 -0.096 0.000 2.097 170 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 170 K C 1.978 178.404 176.600 -0.289 0.000 1.049 170 K CA 1.783 57.929 56.287 -0.234 0.000 0.933 170 K CB -0.936 31.330 32.500 -0.390 0.000 0.717 170 K HN 0.543 nan 8.250 nan 0.000 0.442 171 Y N 1.247 121.512 120.300 -0.058 0.000 2.337 171 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 171 Y C 2.610 178.477 175.900 -0.056 0.000 1.123 171 Y CA 0.905 58.970 58.100 -0.058 0.000 1.201 171 Y CB -0.465 37.952 38.460 -0.072 0.000 1.011 171 Y HN 0.103 nan 8.280 nan 0.000 0.545 172 A N 0.224 123.086 122.820 0.071 0.000 1.929 172 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 172 A C 1.981 179.561 177.584 -0.007 0.000 1.176 172 A CA 1.517 53.567 52.037 0.021 0.000 0.628 172 A CB -0.484 18.517 19.000 0.001 0.000 0.816 172 A HN 0.355 nan 8.150 nan 0.000 0.444 173 N N 0.472 119.155 118.700 -0.027 0.000 2.270 173 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 173 N C 1.981 177.468 175.510 -0.039 0.000 1.016 173 N CA 1.712 54.740 53.050 -0.037 0.000 0.870 173 N CB -0.219 38.238 38.487 -0.050 0.000 0.979 173 N HN 0.640 nan 8.380 nan 0.000 0.431 174 S N -1.244 114.427 115.700 -0.048 0.000 2.458 174 S HA 0.219 4.689 4.470 -0.000 0.000 0.223 174 S C 1.160 175.750 174.600 -0.017 0.000 1.019 174 S CA 0.406 58.580 58.200 -0.044 0.000 0.937 174 S CB 0.254 63.410 63.200 -0.074 0.000 0.788 174 S HN 0.241 nan 8.310 nan 0.000 0.511 175 G N 0.863 109.663 108.800 0.000 0.000 3.212 175 G HA2 0.488 4.448 3.960 -0.000 0.000 0.188 175 G HA3 0.488 4.448 3.960 -0.000 0.000 0.188 175 G C 0.252 175.151 174.900 -0.001 0.000 1.254 175 G CA 0.098 45.202 45.100 0.006 0.000 0.957 175 G HN 0.480 nan 8.290 nan 0.000 0.596 176 S N -1.004 114.693 115.700 -0.005 0.000 2.554 176 S HA 0.267 4.737 4.470 -0.000 0.000 0.226 176 S C 0.571 175.160 174.600 -0.018 0.000 0.980 176 S CA -0.219 57.973 58.200 -0.014 0.000 0.939 176 S CB 0.025 63.214 63.200 -0.019 0.000 0.832 176 S HN 0.452 nan 8.310 nan 0.000 0.486 177 V N 2.936 122.843 119.914 -0.012 0.000 2.763 177 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 177 V C 0.438 176.513 176.094 -0.031 0.000 1.059 177 V CA -0.014 62.272 62.300 -0.024 0.000 1.138 177 V CB -0.131 31.683 31.823 -0.014 0.000 0.940 177 V HN 0.433 nan 8.190 nan 0.000 0.489 178 R N 2.272 122.740 120.500 -0.054 0.000 2.698 178 R HA 0.496 4.836 4.340 -0.000 0.000 0.275 178 R C -1.311 174.929 176.300 -0.101 0.000 1.001 178 R CA -1.119 54.944 56.100 -0.061 0.000 0.896 178 R CB 2.107 32.378 30.300 -0.049 0.000 1.218 178 R HN 0.584 nan 8.270 nan 0.000 0.462 179 L N 1.599 122.769 121.223 -0.089 0.000 2.313 179 L HA 0.349 4.689 4.340 -0.000 0.000 0.282 179 L C 1.103 177.893 176.870 -0.134 0.000 1.092 179 L CA 0.681 55.453 54.840 -0.113 0.000 0.831 179 L CB 1.142 43.164 42.059 -0.060 0.000 1.159 179 L HN 0.880 nan 8.230 nan 0.000 0.442 180 G N 2.984 111.605 108.800 -0.298 0.000 2.494 180 G HA2 0.465 4.425 3.960 -0.000 0.000 0.216 180 G HA3 0.465 4.425 3.960 -0.000 0.000 0.216 180 G C 0.542 175.512 174.900 0.117 0.000 1.140 180 G CA 0.575 45.537 45.100 -0.230 0.000 0.801 180 G HN 1.203 nan 8.290 nan 0.000 0.536 181 G N -1.331 107.554 108.800 0.142 0.000 2.368 181 G HA2 0.266 4.226 3.960 -0.000 0.000 0.302 181 G HA3 0.266 4.226 3.960 -0.000 0.000 0.302 181 G C -1.383 173.671 174.900 0.257 0.000 1.329 181 G CA -0.993 44.238 45.100 0.218 0.000 0.935 181 G HN 0.339 nan 8.290 nan 0.000 0.590 182 L N -0.015 121.316 121.223 0.181 0.000 2.334 182 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 182 L C -0.001 176.957 176.870 0.145 0.000 1.036 182 L CA -0.932 54.000 54.840 0.152 0.000 0.807 182 L CB 1.748 43.862 42.059 0.093 0.000 1.231 182 L HN 0.405 nan 8.230 nan 0.000 0.438 183 I N 1.851 122.494 120.570 0.122 0.000 2.382 183 I HA 0.184 4.354 4.170 -0.000 0.000 0.286 183 I C -0.352 175.782 176.117 0.028 0.000 1.002 183 I CA -0.369 60.982 61.300 0.085 0.000 1.135 183 I CB 1.919 39.962 38.000 0.072 0.000 1.288 183 I HN 0.581 nan 8.210 nan 0.000 0.448 184 C N 6.283 125.573 119.300 -0.017 0.000 2.349 184 C HA 0.271 4.731 4.460 -0.000 0.000 0.348 184 C C 0.556 175.362 174.990 -0.306 0.000 1.223 184 C CA -0.336 58.603 59.018 -0.131 0.000 1.746 184 C CB -0.958 26.721 27.740 -0.102 0.000 2.360 184 C HN 0.731 nan 8.230 nan 0.000 0.533 185 N N 3.690 122.261 118.700 -0.215 0.000 2.767 185 N HA 0.151 4.891 4.740 -0.000 0.000 0.238 185 N C 0.020 175.366 175.510 -0.273 0.000 1.083 185 N CA 0.272 53.192 53.050 -0.216 0.000 0.964 185 N CB 0.721 39.157 38.487 -0.085 0.000 1.252 185 N HN 0.771 nan 8.380 nan 0.000 0.512 186 S N 2.303 117.696 115.700 -0.512 0.000 2.643 186 S HA -0.117 4.353 4.470 -0.000 0.000 0.310 186 S C 0.881 175.388 174.600 -0.154 0.000 1.253 186 S CA 0.431 58.383 58.200 -0.413 0.000 1.047 186 S CB 0.289 63.172 63.200 -0.528 0.000 0.767 186 S HN 0.698 nan 8.310 nan 0.000 0.498 187 R N 2.876 123.336 120.500 -0.067 0.000 2.668 187 R HA 0.217 4.557 4.340 -0.000 0.000 0.435 187 R C -0.106 176.201 176.300 0.012 0.000 1.059 187 R CA -0.209 55.877 56.100 -0.023 0.000 1.073 187 R CB -0.471 29.818 30.300 -0.018 0.000 1.401 187 R HN 0.850 nan 8.270 nan 0.000 0.590 188 N N 1.127 119.848 118.700 0.036 0.000 2.716 188 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 188 N C -0.257 175.286 175.510 0.055 0.000 1.033 188 N CA 1.857 54.942 53.050 0.058 0.000 0.727 188 N CB -1.149 37.362 38.487 0.041 0.000 0.950 188 N HN 0.633 nan 8.380 nan 0.000 0.541 189 T N -3.055 111.537 114.554 0.063 0.000 2.824 189 T HA 0.326 4.676 4.350 -0.000 0.000 0.277 189 T C 0.197 174.936 174.700 0.065 0.000 0.975 189 T CA -0.750 61.384 62.100 0.056 0.000 0.966 189 T CB 1.614 70.516 68.868 0.056 0.000 1.054 189 T HN -0.034 nan 8.240 nan 0.000 0.533 190 D N 0.578 121.011 120.400 0.054 0.000 2.341 190 D HA 0.203 4.843 4.640 -0.000 0.000 0.245 190 D C 0.665 177.004 176.300 0.066 0.000 1.106 190 D CA -0.102 53.929 54.000 0.051 0.000 0.905 190 D CB 0.376 41.200 40.800 0.040 0.000 1.202 190 D HN 0.651 nan 8.370 nan 0.000 0.426 191 R N 0.808 121.343 120.500 0.059 0.000 3.358 191 R HA -0.279 4.061 4.340 -0.000 0.000 0.248 191 R C 1.051 177.406 176.300 0.092 0.000 0.981 191 R CA 0.648 56.789 56.100 0.069 0.000 0.662 191 R CB -1.328 29.023 30.300 0.085 0.000 1.037 191 R HN 0.614 nan 8.270 nan 0.000 0.460 192 E N 1.627 121.892 120.200 0.109 0.000 2.058 192 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 192 E C 1.706 178.417 176.600 0.185 0.000 0.997 192 E CA 1.784 58.280 56.400 0.161 0.000 0.801 192 E CB 0.057 29.898 29.700 0.234 0.000 0.746 192 E HN 0.550 nan 8.360 nan 0.000 0.450 193 D N 0.331 120.813 120.400 0.136 0.000 2.144 193 D HA -0.231 4.409 4.640 -0.000 0.000 0.199 193 D C 1.484 177.808 176.300 0.039 0.000 0.984 193 D CA 1.293 55.325 54.000 0.053 0.000 0.834 193 D CB -0.429 40.231 40.800 -0.233 0.000 0.955 193 D HN 0.416 nan 8.370 nan 0.000 0.465 194 E N 0.421 120.653 120.200 0.052 0.000 2.072 194 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 194 E C 2.565 179.165 176.600 0.001 0.000 0.985 194 E CA 0.380 56.828 56.400 0.080 0.000 0.801 194 E CB -0.078 29.742 29.700 0.200 0.000 0.750 194 E HN 0.277 nan 8.360 nan 0.000 0.452 195 L N 0.942 122.189 121.223 0.040 0.000 1.989 195 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 195 L C 2.416 179.243 176.870 -0.073 0.000 1.071 195 L CA 0.764 55.591 54.840 -0.023 0.000 0.749 195 L CB -0.354 41.738 42.059 0.056 0.000 0.890 195 L HN 0.207 nan 8.230 nan 0.000 0.431 196 I N -0.113 120.457 120.570 0.001 0.000 2.226 196 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 196 I C 2.519 178.620 176.117 -0.027 0.000 1.100 196 I CA 1.809 63.115 61.300 0.009 0.000 1.374 196 I CB -0.891 37.154 38.000 0.074 0.000 1.057 196 I HN 0.245 nan 8.210 nan 0.000 0.413 197 I N 0.800 121.348 120.570 -0.037 0.000 2.394 197 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 197 I C 2.677 178.711 176.117 -0.138 0.000 1.136 197 I CA 1.050 62.317 61.300 -0.054 0.000 1.425 197 I CB -0.327 37.653 38.000 -0.033 0.000 1.079 197 I HN 0.119 nan 8.210 nan 0.000 0.425 198 A N 0.767 123.418 122.820 -0.281 0.000 1.873 198 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 198 A C 2.219 179.635 177.584 -0.280 0.000 1.186 198 A CA 1.289 53.034 52.037 -0.487 0.000 0.616 198 A CB -0.735 17.580 19.000 -1.143 0.000 0.823 198 A HN 0.350 nan 8.150 nan 0.000 0.442 199 L N 0.016 121.121 121.223 -0.196 0.000 2.017 199 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 199 L C 2.667 179.497 176.870 -0.067 0.000 1.073 199 L CA 2.325 57.102 54.840 -0.105 0.000 0.745 199 L CB -0.998 41.025 42.059 -0.061 0.000 0.894 199 L HN 0.352 nan 8.230 nan 0.000 0.432 200 A N -0.307 122.484 122.820 -0.049 0.000 1.927 200 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 200 A C 2.122 179.693 177.584 -0.023 0.000 1.185 200 A CA 2.472 54.499 52.037 -0.018 0.000 0.639 200 A CB -1.186 17.816 19.000 0.004 0.000 0.820 200 A HN 0.750 nan 8.150 nan 0.000 0.451 201 N N -0.829 117.845 118.700 -0.043 0.000 2.142 201 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 201 N C 1.765 177.258 175.510 -0.029 0.000 1.023 201 N CA 1.062 54.092 53.050 -0.032 0.000 0.852 201 N CB -0.109 38.353 38.487 -0.042 0.000 0.998 201 N HN 0.248 nan 8.380 nan 0.000 0.424 202 K N 1.316 121.689 120.400 -0.045 0.000 2.063 202 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 202 K C 1.951 178.537 176.600 -0.024 0.000 1.048 202 K CA 0.910 57.177 56.287 -0.033 0.000 0.928 202 K CB -0.417 32.057 32.500 -0.042 0.000 0.713 202 K HN 0.284 nan 8.250 nan 0.000 0.442 203 L N -0.811 120.397 121.223 -0.025 0.000 2.291 203 L HA -0.053 4.287 4.340 -0.000 0.000 0.214 203 L C 1.423 178.285 176.870 -0.013 0.000 1.120 203 L CA 0.952 55.780 54.840 -0.020 0.000 0.799 203 L CB -0.265 41.783 42.059 -0.019 0.000 0.925 203 L HN 0.455 nan 8.230 nan 0.000 0.446 204 G N -0.699 108.096 108.800 -0.009 0.000 2.159 204 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.227 204 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.227 204 G C 0.394 175.297 174.900 0.006 0.000 0.986 204 G CA 0.360 45.459 45.100 -0.002 0.000 0.651 204 G HN 0.290 nan 8.290 nan 0.000 0.523 205 T N -0.585 113.975 114.554 0.009 0.000 2.923 205 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 205 T C 0.167 174.888 174.700 0.035 0.000 1.137 205 T CA 0.887 63.002 62.100 0.025 0.000 0.958 205 T CB 0.990 69.877 68.868 0.031 0.000 1.961 205 T HN 0.960 nan 8.240 nan 0.000 0.586 206 Q N 0.069 119.904 119.800 0.059 0.000 2.501 206 Q HA 0.501 4.841 4.340 -0.000 0.000 0.288 206 Q C -1.141 174.910 176.000 0.085 0.000 1.051 206 Q CA -1.009 54.832 55.803 0.065 0.000 0.788 206 Q CB 1.684 30.468 28.738 0.076 0.000 1.469 206 Q HN 0.593 nan 8.270 nan 0.000 0.416 207 M N 3.749 123.395 119.600 0.077 0.000 2.261 207 M HA 0.157 4.637 4.480 -0.000 0.000 0.349 207 M C -0.074 176.295 176.300 0.114 0.000 1.305 207 M CA -0.375 54.981 55.300 0.093 0.000 1.240 207 M CB 0.410 33.059 32.600 0.081 0.000 1.394 207 M HN 0.893 nan 8.290 nan 0.000 0.438 208 I N 2.897 123.551 120.570 0.140 0.000 2.194 208 I HA -0.211 3.959 4.170 -0.000 0.000 0.246 208 I C 0.875 177.111 176.117 0.199 0.000 1.093 208 I CA 1.681 63.068 61.300 0.145 0.000 1.355 208 I CB -0.921 37.146 38.000 0.112 0.000 1.046 208 I HN 0.733 nan 8.210 nan 0.000 0.413 209 H N -2.386 116.721 119.070 0.060 0.000 2.950 209 H HA 0.310 4.866 4.556 -0.000 0.000 0.307 209 H C -1.498 173.907 175.328 0.129 0.000 1.403 209 H CA -0.950 55.142 56.048 0.075 0.000 1.145 209 H CB 1.246 31.022 29.762 0.024 0.000 1.844 209 H HN -0.170 nan 8.280 nan 0.000 0.515 210 F N 3.565 123.103 119.950 -0.687 0.000 2.434 210 F HA 0.522 5.049 4.527 -0.000 0.000 0.355 210 F C -1.421 174.168 175.800 -0.351 0.000 1.115 210 F CA -0.570 57.206 58.000 -0.374 0.000 1.010 210 F CB 0.777 39.599 39.000 -0.297 0.000 1.234 210 F HN 0.311 nan 8.300 nan 0.000 0.439 211 V N 8.033 127.739 119.914 -0.347 0.000 2.408 211 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 211 V C -2.081 173.807 176.094 -0.343 0.000 1.047 211 V CA -1.752 60.421 62.300 -0.211 0.000 0.937 211 V CB 0.679 32.437 31.823 -0.107 0.000 0.999 211 V HN 0.589 nan 8.190 nan 0.000 0.472 212 P HA 0.224 nan 4.420 nan 0.000 0.275 212 P C -0.468 176.786 177.300 -0.077 0.000 1.228 212 P CA -0.616 62.455 63.100 -0.048 0.000 0.786 212 P CB 0.534 32.267 31.700 0.055 0.000 0.927 213 R N 2.586 123.059 120.500 -0.045 0.000 2.242 213 R HA 0.214 4.554 4.340 -0.000 0.000 0.334 213 R C -0.735 175.563 176.300 -0.004 0.000 1.071 213 R CA 0.040 56.122 56.100 -0.029 0.000 0.922 213 R CB -0.182 30.105 30.300 -0.021 0.000 1.023 213 R HN 0.373 nan 8.270 nan 0.000 0.458 214 D N 3.271 123.671 120.400 -0.000 0.000 2.593 214 D HA 0.129 4.769 4.640 -0.000 0.000 0.251 214 D C -0.186 176.126 176.300 0.020 0.000 1.140 214 D CA -0.631 53.376 54.000 0.012 0.000 0.855 214 D CB 1.553 42.360 40.800 0.011 0.000 1.267 214 D HN 0.498 nan 8.370 nan 0.000 0.532 215 N N 1.909 120.619 118.700 0.017 0.000 2.635 215 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 215 N C 1.648 177.168 175.510 0.017 0.000 1.155 215 N CA 0.280 53.337 53.050 0.012 0.000 0.927 215 N CB 0.292 38.785 38.487 0.010 0.000 0.976 215 N HN 0.259 nan 8.380 nan 0.000 0.448 216 V N -0.630 119.309 119.914 0.042 0.000 2.515 216 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 216 V C 2.142 178.255 176.094 0.032 0.000 1.058 216 V CA 0.938 63.283 62.300 0.076 0.000 1.064 216 V CB -0.302 31.592 31.823 0.119 0.000 0.675 216 V HN 0.108 nan 8.190 nan 0.000 0.461 217 V N -0.248 119.690 119.914 0.040 0.000 2.287 217 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 217 V C 2.430 178.492 176.094 -0.054 0.000 1.053 217 V CA 2.233 64.549 62.300 0.026 0.000 1.027 217 V CB -0.741 31.121 31.823 0.066 0.000 0.646 217 V HN 0.567 nan 8.190 nan 0.000 0.447 218 Q N -0.647 119.121 119.800 -0.052 0.000 2.119 218 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 218 Q C 2.487 178.403 176.000 -0.140 0.000 0.972 218 Q CA 1.356 57.112 55.803 -0.078 0.000 0.847 218 Q CB -0.176 28.533 28.738 -0.050 0.000 0.903 218 Q HN 0.578 nan 8.270 nan 0.000 0.433 219 R N -0.024 120.376 120.500 -0.168 0.000 2.092 219 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 219 R C 2.220 178.141 176.300 -0.632 0.000 1.119 219 R CA 1.139 57.066 56.100 -0.287 0.000 0.970 219 R CB -0.287 29.912 30.300 -0.169 0.000 0.864 219 R HN 0.183 nan 8.270 nan 0.000 0.440 220 A N 1.151 123.549 122.820 -0.703 0.000 1.930 220 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 220 A C 2.037 179.383 177.584 -0.396 0.000 1.175 220 A CA 1.277 52.835 52.037 -0.798 0.000 0.627 220 A CB -0.337 18.443 19.000 -0.367 0.000 0.815 220 A HN 0.404 nan 8.150 nan 0.000 0.443 221 E N -0.077 119.967 120.200 -0.260 0.000 2.077 221 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 221 E C 1.743 178.251 176.600 -0.153 0.000 0.989 221 E CA 1.304 57.604 56.400 -0.166 0.000 0.800 221 E CB -0.155 29.474 29.700 -0.119 0.000 0.746 221 E HN 0.462 nan 8.360 nan 0.000 0.452 222 I N 1.257 121.724 120.570 -0.172 0.000 2.264 222 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 222 I C 1.913 177.954 176.117 -0.127 0.000 1.111 222 I CA 1.465 62.687 61.300 -0.130 0.000 1.382 222 I CB -0.820 37.106 38.000 -0.124 0.000 1.060 222 I HN 0.163 nan 8.210 nan 0.000 0.418 223 R N 0.745 121.136 120.500 -0.182 0.000 2.391 223 R HA 0.184 4.524 4.340 -0.000 0.000 0.249 223 R C 0.011 176.233 176.300 -0.129 0.000 0.957 223 R CA -0.175 55.840 56.100 -0.141 0.000 1.093 223 R CB 0.061 30.274 30.300 -0.144 0.000 1.156 223 R HN 0.274 nan 8.270 nan 0.000 0.526 224 R N 0.437 120.871 120.500 -0.110 0.000 3.531 224 R HA -0.186 4.154 4.340 -0.000 0.000 0.280 224 R C -0.357 175.919 176.300 -0.040 0.000 1.130 224 R CA 1.124 57.189 56.100 -0.058 0.000 0.757 224 R CB -2.139 28.154 30.300 -0.012 0.000 1.218 224 R HN 0.346 nan 8.270 nan 0.000 0.454 225 M N -3.136 116.402 119.600 -0.104 0.000 2.622 225 M HA 0.485 4.965 4.480 -0.000 0.000 0.276 225 M C 0.235 176.455 176.300 -0.133 0.000 1.265 225 M CA -1.095 54.146 55.300 -0.098 0.000 0.850 225 M CB 1.834 34.330 32.600 -0.175 0.000 1.720 225 M HN 0.054 nan 8.290 nan 0.000 0.465 226 T N -1.013 113.442 114.554 -0.164 0.000 2.766 226 T HA 0.339 4.689 4.350 -0.000 0.000 0.295 226 T C 1.092 175.734 174.700 -0.096 0.000 1.024 226 T CA -0.775 61.220 62.100 -0.175 0.000 1.018 226 T CB 0.951 69.687 68.868 -0.220 0.000 1.002 226 T HN 0.490 nan 8.240 nan 0.000 0.532 227 V N 0.938 120.826 119.914 -0.043 0.000 2.358 227 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 227 V C 2.681 178.827 176.094 0.086 0.000 1.047 227 V CA 1.093 63.456 62.300 0.105 0.000 1.035 227 V CB -0.897 31.065 31.823 0.231 0.000 0.658 227 V HN 0.765 nan 8.190 nan 0.000 0.452 228 I N 0.328 120.922 120.570 0.040 0.000 2.185 228 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 228 I C 2.527 178.647 176.117 0.005 0.000 1.088 228 I CA 2.130 63.460 61.300 0.049 0.000 1.347 228 I CB -0.972 37.073 38.000 0.074 0.000 1.041 228 I HN 0.539 nan 8.210 nan 0.000 0.415 229 E N -0.389 119.728 120.200 -0.139 0.000 2.086 229 E HA -0.225 4.125 4.350 -0.000 0.000 0.190 229 E C 2.384 178.952 176.600 -0.052 0.000 0.975 229 E CA 0.453 56.731 56.400 -0.202 0.000 0.813 229 E CB -0.168 29.157 29.700 -0.626 0.000 0.768 229 E HN 0.405 nan 8.360 nan 0.000 0.457 230 Y N 1.405 121.618 120.300 -0.145 0.000 2.145 230 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 230 Y C 0.267 176.135 175.900 -0.054 0.000 1.145 230 Y CA 1.924 59.965 58.100 -0.098 0.000 1.148 230 Y CB 0.287 38.697 38.460 -0.084 0.000 0.981 230 Y HN -0.034 nan 8.280 nan 0.000 0.507 231 D N -1.556 118.792 120.400 -0.087 0.000 2.411 231 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 231 D C -2.455 173.826 176.300 -0.031 0.000 1.307 231 D CA -1.876 52.028 54.000 -0.160 0.000 0.930 231 D CB 1.155 41.818 40.800 -0.229 0.000 1.395 231 D HN -0.092 nan 8.370 nan 0.000 0.536 232 P HA -0.121 nan 4.420 nan 0.000 0.220 232 P C 0.990 178.297 177.300 0.011 0.000 1.144 232 P CA 0.840 63.949 63.100 0.015 0.000 0.800 232 P CB 0.349 32.059 31.700 0.017 0.000 0.772 233 K N -1.234 119.161 120.400 -0.009 0.000 2.379 233 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 233 K C 0.956 177.556 176.600 -0.000 0.000 1.031 233 K CA -0.007 56.276 56.287 -0.007 0.000 1.037 233 K CB -0.245 32.243 32.500 -0.019 0.000 0.824 233 K HN 0.046 nan 8.250 nan 0.000 0.516 234 A N 2.004 124.827 122.820 0.006 0.000 2.561 234 A HA -0.068 4.252 4.320 -0.000 0.000 0.234 234 A C 1.431 179.027 177.584 0.019 0.000 1.055 234 A CA 0.253 52.302 52.037 0.020 0.000 0.756 234 A CB 0.235 19.266 19.000 0.051 0.000 0.986 234 A HN 0.221 nan 8.150 nan 0.000 0.505 235 K N 0.680 121.087 120.400 0.012 0.000 2.147 235 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 235 K C 1.905 178.494 176.600 -0.017 0.000 1.049 235 K CA 1.941 58.229 56.287 0.001 0.000 0.936 235 K CB -0.044 32.458 32.500 0.002 0.000 0.722 235 K HN 0.794 nan 8.250 nan 0.000 0.446 236 Q N 0.379 120.168 119.800 -0.018 0.000 2.119 236 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 236 Q C 1.712 177.654 176.000 -0.098 0.000 0.972 236 Q CA 1.696 57.445 55.803 -0.090 0.000 0.847 236 Q CB -0.246 28.472 28.738 -0.033 0.000 0.903 236 Q HN 0.388 nan 8.270 nan 0.000 0.433 237 A N 0.595 123.444 122.820 0.048 0.000 1.948 237 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 237 A C 1.765 179.389 177.584 0.066 0.000 1.177 237 A CA 1.927 54.040 52.037 0.128 0.000 0.636 237 A CB -0.729 18.330 19.000 0.099 0.000 0.815 237 A HN 0.465 nan 8.150 nan 0.000 0.449 238 D N -0.543 119.863 120.400 0.009 0.000 2.224 238 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 238 D C 1.773 178.048 176.300 -0.042 0.000 0.965 238 D CA 0.762 54.760 54.000 -0.004 0.000 0.852 238 D CB -0.176 40.624 40.800 -0.000 0.000 0.947 238 D HN 0.443 nan 8.370 nan 0.000 0.494 239 E N 0.207 120.343 120.200 -0.107 0.000 2.110 239 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 239 E C 2.020 178.471 176.600 -0.248 0.000 0.988 239 E CA 0.725 57.037 56.400 -0.147 0.000 0.804 239 E CB -0.275 29.276 29.700 -0.248 0.000 0.745 239 E HN 0.458 nan 8.360 nan 0.000 0.458 240 Y N 1.005 121.276 120.300 -0.048 0.000 2.220 240 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 240 Y C 2.487 178.304 175.900 -0.138 0.000 1.129 240 Y CA 0.840 58.879 58.100 -0.101 0.000 1.161 240 Y CB -0.405 38.011 38.460 -0.074 0.000 0.997 240 Y HN -0.034 nan 8.280 nan 0.000 0.522 241 R N -0.107 120.421 120.500 0.046 0.000 2.105 241 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 241 R C 2.425 178.677 176.300 -0.081 0.000 1.135 241 R CA 1.218 57.310 56.100 -0.013 0.000 0.967 241 R CB -0.670 29.630 30.300 0.001 0.000 0.861 241 R HN 0.340 nan 8.270 nan 0.000 0.442 242 A N 1.388 124.126 122.820 -0.137 0.000 1.873 242 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 242 A C 2.116 179.488 177.584 -0.354 0.000 1.186 242 A CA 0.993 52.898 52.037 -0.219 0.000 0.616 242 A CB -0.498 18.361 19.000 -0.235 0.000 0.823 242 A HN 0.236 nan 8.150 nan 0.000 0.442 243 L N 0.012 120.940 121.223 -0.491 0.000 2.042 243 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 243 L C 2.635 179.371 176.870 -0.224 0.000 1.076 243 L CA 2.290 56.883 54.840 -0.412 0.000 0.749 243 L CB -0.869 41.049 42.059 -0.235 0.000 0.893 243 L HN 0.365 nan 8.230 nan 0.000 0.432 244 A N -0.200 122.518 122.820 -0.170 0.000 1.883 244 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 244 A C 2.398 179.906 177.584 -0.127 0.000 1.186 244 A CA 2.056 53.999 52.037 -0.157 0.000 0.624 244 A CB -0.573 18.348 19.000 -0.132 0.000 0.822 244 A HN 0.558 nan 8.150 nan 0.000 0.444 245 R N -0.490 119.951 120.500 -0.098 0.000 2.075 245 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 245 R C 2.082 178.362 176.300 -0.032 0.000 1.126 245 R CA 1.219 57.288 56.100 -0.051 0.000 0.963 245 R CB -0.336 29.942 30.300 -0.037 0.000 0.858 245 R HN 0.371 nan 8.270 nan 0.000 0.435 246 K N 0.704 121.067 120.400 -0.061 0.000 2.074 246 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 246 K C 2.194 178.789 176.600 -0.009 0.000 1.048 246 K CA 1.201 57.472 56.287 -0.026 0.000 0.926 246 K CB -0.515 31.957 32.500 -0.046 0.000 0.713 246 K HN 0.073 nan 8.250 nan 0.000 0.444 247 V N 1.213 121.087 119.914 -0.066 0.000 2.244 247 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 247 V C 2.579 178.748 176.094 0.125 0.000 1.042 247 V CA 1.462 63.739 62.300 -0.038 0.000 1.006 247 V CB -0.471 31.280 31.823 -0.119 0.000 0.641 247 V HN -0.020 nan 8.190 nan 0.000 0.446 248 V N 0.586 120.554 119.914 0.090 0.000 2.282 248 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 248 V C 1.874 178.074 176.094 0.177 0.000 1.057 248 V CA 2.288 64.712 62.300 0.205 0.000 1.032 248 V CB -0.708 31.189 31.823 0.124 0.000 0.645 248 V HN 0.619 nan 8.190 nan 0.000 0.447 249 D N -0.278 120.187 120.400 0.109 0.000 2.328 249 D HA 0.030 4.670 4.640 -0.000 0.000 0.226 249 D C 0.666 177.025 176.300 0.099 0.000 1.066 249 D CA 0.030 54.086 54.000 0.092 0.000 0.861 249 D CB -0.444 40.394 40.800 0.062 0.000 0.912 249 D HN 0.438 nan 8.370 nan 0.000 0.521 250 N N 1.369 120.148 118.700 0.132 0.000 2.513 250 N HA -0.008 4.732 4.740 -0.000 0.000 0.268 250 N C 0.588 176.176 175.510 0.129 0.000 1.180 250 N CA 0.327 53.465 53.050 0.147 0.000 0.948 250 N CB 0.695 39.319 38.487 0.228 0.000 1.083 250 N HN -0.159 nan 8.380 nan 0.000 0.455 251 K N 1.830 122.290 120.400 0.100 0.000 2.481 251 K HA 0.136 4.456 4.320 -0.000 0.000 0.210 251 K C -0.518 176.119 176.600 0.061 0.000 1.161 251 K CA -0.378 55.953 56.287 0.072 0.000 1.023 251 K CB 0.537 33.070 32.500 0.055 0.000 0.971 251 K HN 0.320 nan 8.250 nan 0.000 0.577 252 L N 2.779 124.046 121.223 0.074 0.000 2.363 252 L HA 0.278 4.618 4.340 -0.000 0.000 0.286 252 L C -1.073 175.826 176.870 0.048 0.000 1.106 252 L CA 0.138 55.013 54.840 0.058 0.000 0.859 252 L CB -0.014 42.085 42.059 0.066 0.000 1.223 252 L HN -0.008 nan 8.230 nan 0.000 0.446 253 L N 6.826 128.062 121.223 0.022 0.000 2.372 253 L HA 0.654 4.994 4.340 -0.000 0.000 0.273 253 L C -0.467 176.397 176.870 -0.010 0.000 0.989 253 L CA -0.749 54.087 54.840 -0.005 0.000 0.841 253 L CB 1.720 43.771 42.059 -0.013 0.000 1.225 253 L HN 0.480 nan 8.230 nan 0.000 0.414 254 V N 0.739 120.643 119.914 -0.017 0.000 3.158 254 V HA 0.596 4.716 4.120 -0.000 0.000 0.311 254 V C -0.330 175.750 176.094 -0.023 0.000 1.181 254 V CA -0.886 61.405 62.300 -0.015 0.000 1.054 254 V CB 2.519 34.338 31.823 -0.006 0.000 1.085 254 V HN 0.506 nan 8.190 nan 0.000 0.446 255 I N 2.613 123.172 120.570 -0.019 0.000 2.301 255 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 255 I C -2.120 173.984 176.117 -0.022 0.000 1.046 255 I CA -1.641 59.646 61.300 -0.022 0.000 1.282 255 I CB 1.268 39.257 38.000 -0.019 0.000 1.409 255 I HN 0.558 nan 8.210 nan 0.000 0.484 256 P HA -0.123 nan 4.420 nan 0.000 0.267 256 P C -0.511 176.773 177.300 -0.026 0.000 1.175 256 P CA 0.413 63.496 63.100 -0.027 0.000 0.763 256 P CB 0.368 32.047 31.700 -0.035 0.000 0.795 257 N N 1.646 120.332 118.700 -0.024 0.000 2.818 257 N HA 0.278 5.018 4.740 -0.000 0.000 0.301 257 N C -2.544 172.949 175.510 -0.028 0.000 1.821 257 N CA -1.842 51.194 53.050 -0.023 0.000 0.930 257 N CB -0.304 38.173 38.487 -0.017 0.000 1.263 257 N HN 0.238 nan 8.380 nan 0.000 0.487 258 P HA -0.087 nan 4.420 nan 0.000 0.265 258 P C -0.298 176.978 177.300 -0.039 0.000 1.167 258 P CA 0.468 63.540 63.100 -0.046 0.000 0.760 258 P CB 0.440 32.108 31.700 -0.053 0.000 0.783 259 I N -1.179 119.364 120.570 -0.045 0.000 2.863 259 I HA 0.638 4.808 4.170 -0.000 0.000 0.311 259 I C 0.390 176.487 176.117 -0.033 0.000 1.026 259 I CA -0.938 60.344 61.300 -0.030 0.000 1.077 259 I CB 2.011 39.998 38.000 -0.022 0.000 1.262 259 I HN 0.273 nan 8.210 nan 0.000 0.461 260 T N 0.539 115.086 114.554 -0.012 0.000 2.788 260 T HA 0.177 4.527 4.350 -0.000 0.000 0.287 260 T C 0.766 175.474 174.700 0.014 0.000 1.007 260 T CA -0.467 61.632 62.100 -0.002 0.000 1.005 260 T CB 1.115 69.988 68.868 0.010 0.000 1.012 260 T HN 0.795 nan 8.240 nan 0.000 0.530 261 M N 0.633 120.255 119.600 0.037 0.000 2.159 261 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 261 M C 1.515 177.858 176.300 0.073 0.000 1.063 261 M CA 1.614 56.964 55.300 0.083 0.000 1.110 261 M CB -1.135 31.534 32.600 0.116 0.000 1.374 261 M HN 0.695 nan 8.290 nan 0.000 0.411 262 D N -0.164 120.267 120.400 0.052 0.000 2.149 262 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 262 D C 1.830 178.157 176.300 0.047 0.000 0.972 262 D CA 1.332 55.360 54.000 0.046 0.000 0.835 262 D CB -0.191 40.631 40.800 0.036 0.000 0.966 262 D HN 0.565 nan 8.370 nan 0.000 0.476 263 E N 0.280 120.503 120.200 0.039 0.000 2.150 263 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 263 E C 2.052 178.681 176.600 0.049 0.000 0.985 263 E CA 0.221 56.646 56.400 0.040 0.000 0.814 263 E CB 0.044 29.760 29.700 0.026 0.000 0.752 263 E HN 0.109 nan 8.360 nan 0.000 0.466 264 L N 1.471 122.723 121.223 0.049 0.000 2.072 264 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 264 L C 2.015 178.932 176.870 0.079 0.000 1.079 264 L CA 1.679 56.555 54.840 0.060 0.000 0.752 264 L CB -0.085 42.017 42.059 0.072 0.000 0.906 264 L HN -0.056 nan 8.230 nan 0.000 0.436 265 E N -0.276 119.972 120.200 0.079 0.000 2.106 265 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 265 E C 1.995 178.640 176.600 0.074 0.000 0.984 265 E CA 1.260 57.704 56.400 0.074 0.000 0.806 265 E CB -0.116 29.621 29.700 0.062 0.000 0.750 265 E HN 0.674 nan 8.360 nan 0.000 0.458 266 E N 0.983 121.227 120.200 0.073 0.000 2.051 266 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 266 E C 2.306 178.980 176.600 0.124 0.000 0.991 266 E CA 0.560 57.008 56.400 0.080 0.000 0.799 266 E CB -0.078 29.665 29.700 0.072 0.000 0.748 266 E HN 0.162 nan 8.360 nan 0.000 0.449 267 L N 0.654 121.958 121.223 0.136 0.000 2.083 267 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 267 L C 2.288 179.303 176.870 0.242 0.000 1.083 267 L CA 0.945 55.907 54.840 0.203 0.000 0.752 267 L CB -0.062 42.046 42.059 0.082 0.000 0.899 267 L HN 0.241 nan 8.230 nan 0.000 0.433 268 L N -1.157 120.156 121.223 0.149 0.000 2.093 268 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 268 L C 2.600 179.544 176.870 0.124 0.000 1.085 268 L CA 0.757 55.676 54.840 0.133 0.000 0.755 268 L CB -0.429 41.685 42.059 0.093 0.000 0.904 268 L HN 0.317 nan 8.230 nan 0.000 0.435 269 M N -0.642 119.018 119.600 0.100 0.000 2.156 269 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 269 M C 2.173 178.497 176.300 0.040 0.000 1.067 269 M CA 1.549 56.885 55.300 0.060 0.000 1.131 269 M CB -0.833 31.793 32.600 0.042 0.000 1.368 269 M HN 0.303 nan 8.290 nan 0.000 0.416 270 E N -0.179 120.054 120.200 0.057 0.000 2.046 270 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 270 E C 1.095 177.555 176.600 -0.234 0.000 0.982 270 E CA 1.159 57.490 56.400 -0.114 0.000 0.800 270 E CB 0.160 29.753 29.700 -0.178 0.000 0.756 270 E HN 0.423 nan 8.360 nan 0.000 0.449 271 F N -1.214 118.746 119.950 0.017 0.000 2.695 271 F HA 0.336 4.863 4.527 -0.000 0.000 0.303 271 F C 1.720 177.531 175.800 0.020 0.000 1.091 271 F CA 0.288 58.298 58.000 0.017 0.000 1.300 271 F CB 0.860 39.872 39.000 0.020 0.000 1.071 271 F HN 0.051 nan 8.300 nan 0.000 0.578 272 G N 0.723 109.629 108.800 0.176 0.000 2.719 272 G HA2 0.161 4.121 3.960 -0.000 0.000 0.211 272 G HA3 0.161 4.121 3.960 -0.000 0.000 0.211 272 G C 0.742 175.682 174.900 0.067 0.000 1.140 272 G CA -0.037 45.132 45.100 0.115 0.000 0.790 272 G HN 0.306 nan 8.290 nan 0.000 0.529 273 I N -2.159 118.437 120.570 0.042 0.000 2.532 273 I HA 0.755 4.925 4.170 -0.000 0.000 0.292 273 I C -0.207 175.916 176.117 0.011 0.000 1.014 273 I CA -0.947 60.365 61.300 0.020 0.000 1.340 273 I CB 1.241 39.245 38.000 0.006 0.000 1.422 273 I HN 0.061 nan 8.210 nan 0.000 0.528 274 M N 0.000 119.606 119.600 0.010 0.000 2.572 274 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 274 M CA 0.000 55.303 55.300 0.005 0.000 0.988 274 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 274 M HN 0.000 nan 8.290 nan 0.000 0.411