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 1fp6_1_D 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 FGIMEVEDES IVGKT 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 0.000 177.491 177.584 -0.155 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 2 M N 1.905 121.435 119.600 -0.117 0.000 2.219 2 M HA 0.297 4.777 4.480 0.000 0.000 0.353 2 M C -0.408 175.797 176.300 -0.159 0.000 1.304 2 M CA 0.581 55.800 55.300 -0.135 0.000 1.115 2 M CB 0.265 32.844 32.600 -0.036 0.000 1.664 2 M HN 0.368 nan 8.290 nan 0.000 0.459 3 R N 3.379 123.724 120.500 -0.258 0.000 2.409 3 R HA 0.327 4.667 4.340 0.000 0.000 0.313 3 R C -1.021 175.262 176.300 -0.028 0.000 0.953 3 R CA -0.532 55.479 56.100 -0.149 0.000 0.849 3 R CB 1.724 31.901 30.300 -0.205 0.000 1.171 3 R HN 0.663 nan 8.270 nan 0.000 0.458 4 Q N 2.573 122.383 119.800 0.016 0.000 2.331 4 Q HA 0.329 4.669 4.340 0.000 0.000 0.257 4 Q C -0.545 175.476 176.000 0.035 0.000 0.957 4 Q CA -0.361 55.471 55.803 0.048 0.000 0.923 4 Q CB 1.580 30.417 28.738 0.165 0.000 1.212 4 Q HN 0.575 nan 8.270 nan 0.000 0.443 5 C N 1.344 120.559 119.300 -0.141 0.000 2.630 5 C HA 0.981 5.441 4.460 0.000 0.000 0.346 5 C C -0.132 174.922 174.990 0.106 0.000 1.245 5 C CA -0.753 58.195 59.018 -0.116 0.000 1.804 5 C CB 1.440 28.876 27.740 -0.506 0.000 2.279 5 C HN 0.867 nan 8.230 nan 0.000 0.498 6 A N 1.115 124.112 122.820 0.294 0.000 2.459 6 A HA 0.726 5.046 4.320 0.000 0.000 0.296 6 A C -1.221 176.633 177.584 0.451 0.000 1.039 6 A CA -0.244 52.038 52.037 0.409 0.000 0.698 6 A CB 0.603 19.873 19.000 0.451 0.000 1.261 6 A HN 0.675 nan 8.150 nan 0.000 0.405 7 I N 3.081 123.866 120.570 0.358 0.000 2.297 7 I HA 0.327 4.497 4.170 0.000 0.000 0.291 7 I C -0.639 175.571 176.117 0.154 0.000 1.033 7 I CA -0.063 61.417 61.300 0.301 0.000 1.253 7 I CB -0.427 37.707 38.000 0.222 0.000 1.396 7 I HN 0.622 nan 8.210 nan 0.000 0.476 8 Y N 3.553 123.933 120.300 0.133 0.000 2.631 8 Y HA 0.836 5.386 4.550 0.000 0.000 0.328 8 Y C 0.962 176.893 175.900 0.051 0.000 1.118 8 Y CA -0.254 57.892 58.100 0.077 0.000 1.206 8 Y CB 2.038 40.532 38.460 0.057 0.000 1.337 8 Y HN 0.700 nan 8.280 nan 0.000 0.515 9 G N 0.445 109.375 108.800 0.218 0.000 2.347 9 G HA2 0.199 4.159 3.960 0.000 0.000 0.321 9 G HA3 0.199 4.159 3.960 0.000 0.000 0.321 9 G C -1.778 173.155 174.900 0.055 0.000 1.412 9 G CA -1.134 44.033 45.100 0.111 0.000 0.990 9 G HN 0.684 nan 8.290 nan 0.000 0.637 10 K N -0.386 120.035 120.400 0.035 0.000 2.149 10 K HA 0.629 4.949 4.320 0.000 0.000 0.245 10 K C 0.837 177.435 176.600 -0.004 0.000 1.024 10 K CA 0.063 56.358 56.287 0.013 0.000 0.899 10 K CB 0.566 33.085 32.500 0.032 0.000 1.038 10 K HN 1.236 nan 8.250 nan 0.000 0.496 11 G N -0.703 108.086 108.800 -0.019 0.000 2.340 11 G HA2 0.348 4.308 3.960 0.000 0.000 0.245 11 G HA3 0.348 4.308 3.960 0.000 0.000 0.245 11 G C 0.863 175.755 174.900 -0.014 0.000 1.294 11 G CA -0.221 44.863 45.100 -0.027 0.000 0.896 11 G HN 1.171 nan 8.290 nan 0.000 0.522 12 G N 1.711 110.501 108.800 -0.017 0.000 2.162 12 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 12 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 12 G C 1.215 176.110 174.900 -0.009 0.000 0.976 12 G CA 0.645 45.737 45.100 -0.014 0.000 0.655 12 G HN 0.861 nan 8.290 nan 0.000 0.533 13 I N 0.561 121.128 120.570 -0.004 0.000 2.546 13 I HA 0.383 4.553 4.170 0.000 0.000 0.255 13 I C 2.038 178.152 176.117 -0.005 0.000 1.163 13 I CA 2.242 63.542 61.300 0.000 0.000 1.457 13 I CB 0.102 38.110 38.000 0.013 0.000 1.092 13 I HN 1.285 nan 8.210 nan 0.000 0.434 14 G N -0.194 108.602 108.800 -0.007 0.000 2.157 14 G HA2 -0.175 3.785 3.960 0.000 0.000 0.114 14 G HA3 -0.175 3.785 3.960 0.000 0.000 0.114 14 G C 1.040 175.937 174.900 -0.006 0.000 1.041 14 G CA 0.160 45.255 45.100 -0.008 0.000 0.714 14 G HN 0.279 nan 8.290 nan 0.000 0.492 15 K N 0.381 120.778 120.400 -0.006 0.000 2.026 15 K HA -0.010 4.310 4.320 0.000 0.000 0.208 15 K C 2.476 179.058 176.600 -0.030 0.000 1.048 15 K CA 1.711 57.997 56.287 -0.003 0.000 0.929 15 K CB -0.134 32.364 32.500 -0.003 0.000 0.713 15 K HN 0.284 nan 8.250 nan 0.000 0.439 16 S N 0.187 115.861 115.700 -0.044 0.000 2.414 16 S HA -0.053 4.417 4.470 0.000 0.000 0.227 16 S C 1.917 176.454 174.600 -0.104 0.000 1.022 16 S CA 1.118 59.278 58.200 -0.067 0.000 0.958 16 S CB -0.035 63.131 63.200 -0.058 0.000 0.797 16 S HN 0.308 nan 8.310 nan 0.000 0.493 17 T N 2.090 116.588 114.554 -0.094 0.000 2.737 17 T HA -0.068 4.282 4.350 0.000 0.000 0.265 17 T C 2.074 176.649 174.700 -0.209 0.000 1.038 17 T CA 1.646 63.668 62.100 -0.130 0.000 1.144 17 T CB -0.601 68.231 68.868 -0.060 0.000 0.866 17 T HN 0.397 nan 8.240 nan 0.000 0.434 18 T N 1.938 116.424 114.554 -0.114 0.000 2.708 18 T HA -0.107 4.243 4.350 0.000 0.000 0.266 18 T C 2.312 176.876 174.700 -0.227 0.000 1.037 18 T CA 1.682 63.721 62.100 -0.102 0.000 1.146 18 T CB -0.747 68.130 68.868 0.014 0.000 0.865 18 T HN 0.392 nan 8.240 nan 0.000 0.435 19 T N 2.464 116.901 114.554 -0.195 0.000 2.652 19 T HA -0.143 4.207 4.350 0.000 0.000 0.267 19 T C 2.150 176.649 174.700 -0.334 0.000 1.039 19 T CA 1.262 63.199 62.100 -0.272 0.000 1.153 19 T CB -0.411 68.366 68.868 -0.152 0.000 0.863 19 T HN 0.450 nan 8.240 nan 0.000 0.428 20 Q N 0.588 120.226 119.800 -0.270 0.000 2.226 20 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 20 Q C 2.033 177.839 176.000 -0.324 0.000 0.975 20 Q CA 1.212 56.859 55.803 -0.260 0.000 0.866 20 Q CB -0.213 28.399 28.738 -0.210 0.000 0.915 20 Q HN 0.570 nan 8.270 nan 0.000 0.440 21 N N 0.001 118.416 118.700 -0.476 0.000 2.395 21 N HA -0.002 4.739 4.740 0.000 0.000 0.175 21 N C 1.551 176.779 175.510 -0.471 0.000 1.029 21 N CA 0.160 52.834 53.050 -0.627 0.000 0.897 21 N CB 0.183 37.850 38.487 -1.367 0.000 0.991 21 N HN 0.131 nan 8.380 nan 0.000 0.441 22 L N 0.176 121.142 121.223 -0.428 0.000 2.109 22 L HA -0.009 4.331 4.340 0.000 0.000 0.207 22 L C 1.519 178.157 176.870 -0.387 0.000 1.086 22 L CA 0.890 55.520 54.840 -0.350 0.000 0.760 22 L CB 0.026 41.839 42.059 -0.410 0.000 0.910 22 L HN -0.005 nan 8.230 nan 0.000 0.437 23 V N 0.104 119.764 119.914 -0.423 0.000 2.591 23 V HA -0.130 3.990 4.120 0.000 0.000 0.249 23 V C 2.738 178.743 176.094 -0.148 0.000 1.053 23 V CA 1.350 63.445 62.300 -0.341 0.000 1.068 23 V CB -0.419 31.204 31.823 -0.334 0.000 0.689 23 V HN 0.561 nan 8.190 nan 0.000 0.462 24 A N 0.098 122.857 122.820 -0.102 0.000 1.898 24 A HA -0.036 4.284 4.320 0.000 0.000 0.216 24 A C 2.390 180.028 177.584 0.090 0.000 1.181 24 A CA 1.802 53.891 52.037 0.087 0.000 0.620 24 A CB -0.625 18.370 19.000 -0.008 0.000 0.819 24 A HN 0.529 nan 8.150 nan 0.000 0.442 25 A N -0.868 121.937 122.820 -0.026 0.000 1.969 25 A HA 0.054 4.374 4.320 0.000 0.000 0.218 25 A C 2.011 179.578 177.584 -0.029 0.000 1.169 25 A CA 1.520 53.550 52.037 -0.012 0.000 0.635 25 A CB -0.451 18.528 19.000 -0.035 0.000 0.810 25 A HN 0.393 nan 8.150 nan 0.000 0.445 26 L N -0.450 120.722 121.223 -0.085 0.000 2.056 26 L HA -0.058 4.282 4.340 0.000 0.000 0.207 26 L C 2.865 179.729 176.870 -0.009 0.000 1.078 26 L CA 1.859 56.651 54.840 -0.080 0.000 0.749 26 L CB -0.825 41.122 42.059 -0.186 0.000 0.901 26 L HN 0.380 nan 8.230 nan 0.000 0.433 27 A N -1.450 121.364 122.820 -0.009 0.000 1.969 27 A HA -0.210 4.110 4.320 0.000 0.000 0.218 27 A C 2.312 179.876 177.584 -0.032 0.000 1.169 27 A CA 1.498 53.523 52.037 -0.020 0.000 0.635 27 A CB -0.479 18.487 19.000 -0.057 0.000 0.810 27 A HN 0.503 nan 8.150 nan 0.000 0.445 28 E N 0.000 120.208 120.200 0.013 0.000 2.152 28 E HA -0.116 4.234 4.350 0.000 0.000 0.192 28 E C 1.671 178.281 176.600 0.016 0.000 0.983 28 E CA 1.180 57.597 56.400 0.029 0.000 0.818 28 E CB -0.143 29.613 29.700 0.094 0.000 0.758 28 E HN 0.810 nan 8.360 nan 0.000 0.467 29 M N -2.256 117.355 119.600 0.018 0.000 2.626 29 M HA 0.385 4.865 4.480 0.000 0.000 0.262 29 M C 0.777 177.095 176.300 0.029 0.000 1.256 29 M CA 0.620 55.933 55.300 0.023 0.000 0.981 29 M CB 0.624 33.239 32.600 0.024 0.000 1.492 29 M HN 0.062 nan 8.290 nan 0.000 0.474 30 G N 1.124 109.935 108.800 0.018 0.000 2.149 30 G HA2 -0.174 3.786 3.960 0.000 0.000 0.235 30 G HA3 -0.174 3.786 3.960 0.000 0.000 0.235 30 G C -0.337 174.589 174.900 0.044 0.000 1.018 30 G CA -0.252 44.860 45.100 0.020 0.000 0.728 30 G HN 0.487 nan 8.290 nan 0.000 0.508 31 K N -0.014 120.427 120.400 0.068 0.000 2.123 31 K HA 0.523 4.843 4.320 0.000 0.000 0.248 31 K C 0.121 176.780 176.600 0.098 0.000 0.969 31 K CA -0.635 55.728 56.287 0.127 0.000 0.882 31 K CB 1.481 34.127 32.500 0.244 0.000 1.080 31 K HN 0.176 nan 8.250 nan 0.000 0.441 32 K N 1.817 122.286 120.400 0.114 0.000 2.404 32 K HA 0.324 4.644 4.320 0.000 0.000 0.257 32 K C -0.706 175.970 176.600 0.127 0.000 1.026 32 K CA -0.471 55.861 56.287 0.075 0.000 0.951 32 K CB 1.215 33.736 32.500 0.034 0.000 1.203 32 K HN 0.238 nan 8.250 nan 0.000 0.446 33 V N 3.287 123.272 119.914 0.119 0.000 2.769 33 V HA 0.496 4.616 4.120 0.000 0.000 0.312 33 V C -0.278 175.860 176.094 0.074 0.000 1.058 33 V CA -1.051 61.349 62.300 0.167 0.000 0.952 33 V CB 1.924 33.856 31.823 0.181 0.000 1.019 33 V HN 0.747 nan 8.190 nan 0.000 0.445 34 M N 4.232 123.870 119.600 0.064 0.000 2.142 34 M HA 0.582 5.062 4.480 0.000 0.000 0.299 34 M C -1.498 174.790 176.300 -0.020 0.000 0.960 34 M CA -0.419 54.867 55.300 -0.023 0.000 0.920 34 M CB 1.159 33.689 32.600 -0.117 0.000 1.541 34 M HN 0.569 nan 8.290 nan 0.000 0.429 35 I N 5.703 126.261 120.570 -0.019 0.000 2.337 35 I HA 0.237 4.407 4.170 0.000 0.000 0.291 35 I C -0.638 175.455 176.117 -0.040 0.000 1.046 35 I CA -0.693 60.599 61.300 -0.013 0.000 1.324 35 I CB 1.024 39.011 38.000 -0.021 0.000 1.409 35 I HN 0.385 nan 8.210 nan 0.000 0.494 36 V N 6.217 126.090 119.914 -0.068 0.000 2.318 36 V HA 0.307 4.427 4.120 0.000 0.000 0.271 36 V C 0.873 177.022 176.094 0.091 0.000 1.030 36 V CA -0.631 61.670 62.300 0.001 0.000 0.844 36 V CB 1.133 32.949 31.823 -0.012 0.000 1.015 36 V HN 0.894 nan 8.190 nan 0.000 0.460 37 G N 3.287 112.129 108.800 0.070 0.000 2.389 37 G HA2 0.242 4.202 3.960 0.000 0.000 0.287 37 G HA3 0.242 4.202 3.960 0.000 0.000 0.287 37 G C 0.273 175.236 174.900 0.105 0.000 1.126 37 G CA -0.158 44.984 45.100 0.070 0.000 1.073 37 G HN 0.843 nan 8.290 nan 0.000 0.429 38 C N 3.318 122.694 119.300 0.126 0.000 2.422 38 C HA 0.307 4.767 4.460 0.000 0.000 0.301 38 C C 0.195 175.304 174.990 0.199 0.000 1.444 38 C CA -0.983 58.130 59.018 0.159 0.000 1.771 38 C CB -1.322 26.520 27.740 0.170 0.000 2.834 38 C HN 0.717 nan 8.230 nan 0.000 0.545 39 D N 0.584 121.064 120.400 0.134 0.000 2.649 39 D HA 0.297 4.937 4.640 0.000 0.000 0.249 39 D C -1.965 174.400 176.300 0.108 0.000 1.112 39 D CA -1.563 52.498 54.000 0.103 0.000 0.850 39 D CB 2.597 43.401 40.800 0.006 0.000 1.399 39 D HN -0.127 nan 8.370 nan 0.000 0.503 40 P HA -0.104 nan 4.420 nan 0.000 0.218 40 P C -0.010 177.317 177.300 0.045 0.000 1.148 40 P CA 0.980 64.138 63.100 0.097 0.000 0.822 40 P CB 0.204 31.977 31.700 0.121 0.000 0.784 41 K N 0.849 121.263 120.400 0.023 0.000 2.228 41 K HA 0.306 4.626 4.320 0.000 0.000 0.284 41 K C -0.202 176.402 176.600 0.007 0.000 1.088 41 K CA -0.329 55.962 56.287 0.006 0.000 0.941 41 K CB -0.309 32.187 32.500 -0.007 0.000 1.158 41 K HN -0.100 nan 8.250 nan 0.000 0.438 42 A N 4.968 127.793 122.820 0.008 0.000 3.118 42 A HA 0.091 4.411 4.320 0.000 0.000 0.256 42 A C -0.372 177.208 177.584 -0.006 0.000 1.667 42 A CA -0.428 51.613 52.037 0.007 0.000 1.338 42 A CB -0.303 18.703 19.000 0.009 0.000 1.127 42 A HN 0.851 nan 8.150 nan 0.000 0.634 43 D N -1.392 119.001 120.400 -0.013 0.000 2.599 43 D HA 0.070 4.710 4.640 0.000 0.000 0.249 43 D C 0.678 176.957 176.300 -0.035 0.000 1.313 43 D CA 0.157 54.142 54.000 -0.025 0.000 0.815 43 D CB -0.558 40.225 40.800 -0.027 0.000 1.077 43 D HN 0.121 nan 8.370 nan 0.000 0.492 44 S N -0.206 115.478 115.700 -0.027 0.000 2.507 44 S HA -0.072 4.398 4.470 0.000 0.000 0.235 44 S C 1.568 176.138 174.600 -0.050 0.000 0.988 44 S CA 1.538 59.717 58.200 -0.035 0.000 0.944 44 S CB -0.136 63.056 63.200 -0.014 0.000 0.762 44 S HN 0.657 nan 8.310 nan 0.000 0.526 45 T N -1.992 112.532 114.554 -0.049 0.000 3.091 45 T HA 0.317 4.667 4.350 0.000 0.000 0.277 45 T C 1.230 175.882 174.700 -0.079 0.000 0.996 45 T CA -0.507 61.555 62.100 -0.063 0.000 0.897 45 T CB 0.086 68.927 68.868 -0.045 0.000 1.109 45 T HN 0.068 nan 8.240 nan 0.000 0.534 46 R N 0.865 121.320 120.500 -0.074 0.000 2.103 46 R HA 0.024 4.364 4.340 0.000 0.000 0.242 46 R C 1.802 178.035 176.300 -0.112 0.000 1.142 46 R CA 1.539 57.593 56.100 -0.077 0.000 0.960 46 R CB -0.515 29.749 30.300 -0.060 0.000 0.858 46 R HN 0.460 nan 8.270 nan 0.000 0.439 47 L N -0.035 121.110 121.223 -0.130 0.000 2.418 47 L HA -0.041 4.299 4.340 0.000 0.000 0.218 47 L C 2.036 178.763 176.870 -0.240 0.000 1.125 47 L CA 0.176 54.920 54.840 -0.160 0.000 0.835 47 L CB -0.121 41.849 42.059 -0.148 0.000 0.953 47 L HN 0.119 nan 8.230 nan 0.000 0.454 48 I N -0.035 120.407 120.570 -0.214 0.000 2.480 48 I HA -0.109 4.061 4.170 0.000 0.000 0.251 48 I C 2.141 178.045 176.117 -0.355 0.000 1.124 48 I CA 1.407 62.589 61.300 -0.197 0.000 1.444 48 I CB -0.332 37.612 38.000 -0.095 0.000 1.098 48 I HN 0.242 nan 8.210 nan 0.000 0.428 49 L N -0.295 120.746 121.223 -0.304 0.000 2.529 49 L HA 0.087 4.427 4.340 0.000 0.000 0.223 49 L C 0.081 176.816 176.870 -0.225 0.000 1.113 49 L CA 0.157 54.855 54.840 -0.236 0.000 0.861 49 L CB -0.228 41.776 42.059 -0.092 0.000 1.012 49 L HN 0.306 nan 8.230 nan 0.000 0.461 50 H N -0.002 119.069 119.070 0.001 0.000 2.819 50 H HA -0.116 4.440 4.556 0.000 0.000 0.323 50 H C 0.251 175.574 175.328 -0.008 0.000 1.243 50 H CA 0.688 56.733 56.048 -0.005 0.000 1.163 50 H CB -1.922 27.845 29.762 0.008 0.000 1.493 50 H HN 0.511 nan 8.280 nan 0.000 0.434 51 S N -1.438 114.281 115.700 0.032 0.000 2.720 51 S HA 0.687 5.157 4.470 0.000 0.000 0.287 51 S C -0.169 174.432 174.600 0.001 0.000 1.168 51 S CA -1.268 56.944 58.200 0.022 0.000 0.832 51 S CB 3.094 66.301 63.200 0.011 0.000 1.166 51 S HN 0.133 nan 8.310 nan 0.000 0.493 52 K N 1.150 121.551 120.400 0.001 0.000 2.326 52 K HA 0.646 4.966 4.320 0.000 0.000 0.275 52 K C 0.301 176.895 176.600 -0.010 0.000 1.018 52 K CA 0.364 56.647 56.287 -0.006 0.000 0.962 52 K CB 0.462 32.960 32.500 -0.004 0.000 0.953 52 K HN 0.919 nan 8.250 nan 0.000 0.475 53 A N 3.444 126.255 122.820 -0.014 0.000 2.602 53 A HA -0.169 4.151 4.320 0.000 0.000 0.257 53 A C 0.161 177.737 177.584 -0.014 0.000 0.973 53 A CA 0.453 52.480 52.037 -0.016 0.000 0.862 53 A CB -0.398 18.594 19.000 -0.013 0.000 0.855 53 A HN 0.727 nan 8.150 nan 0.000 0.492 54 Q N 2.608 122.398 119.800 -0.017 0.000 2.315 54 Q HA -0.039 4.301 4.340 0.000 0.000 0.289 54 Q C -0.003 175.989 176.000 -0.014 0.000 1.044 54 Q CA 0.302 56.096 55.803 -0.015 0.000 0.920 54 Q CB 0.130 28.857 28.738 -0.018 0.000 1.214 54 Q HN 0.827 nan 8.270 nan 0.000 0.392 55 N N 2.485 121.176 118.700 -0.015 0.000 2.440 55 N HA -0.029 4.711 4.740 0.000 0.000 0.265 55 N C -0.115 175.379 175.510 -0.026 0.000 1.239 55 N CA 0.094 53.133 53.050 -0.019 0.000 0.909 55 N CB 0.555 39.030 38.487 -0.019 0.000 1.066 55 N HN 0.587 nan 8.380 nan 0.000 0.474 56 T N -0.186 114.351 114.554 -0.029 0.000 2.849 56 T HA 0.228 4.578 4.350 0.000 0.000 0.284 56 T C 1.599 176.259 174.700 -0.068 0.000 1.004 56 T CA -0.701 61.377 62.100 -0.036 0.000 1.021 56 T CB 0.703 69.556 68.868 -0.024 0.000 1.013 56 T HN 0.312 nan 8.240 nan 0.000 0.527 57 I N 0.630 121.145 120.570 -0.091 0.000 2.208 57 I HA -0.169 4.001 4.170 0.000 0.000 0.245 57 I C 2.716 178.745 176.117 -0.148 0.000 1.097 57 I CA 1.551 62.748 61.300 -0.173 0.000 1.363 57 I CB -0.383 37.494 38.000 -0.204 0.000 1.051 57 I HN 0.718 nan 8.210 nan 0.000 0.413 58 M N 0.384 119.929 119.600 -0.092 0.000 2.175 58 M HA -0.208 4.272 4.480 0.000 0.000 0.264 58 M C 2.138 178.402 176.300 -0.061 0.000 1.063 58 M CA 1.805 57.062 55.300 -0.071 0.000 1.119 58 M CB -0.088 32.485 32.600 -0.045 0.000 1.377 58 M HN 0.189 nan 8.290 nan 0.000 0.415 59 E N -0.268 119.901 120.200 -0.053 0.000 2.072 59 E HA -0.185 4.165 4.350 0.000 0.000 0.191 59 E C 1.924 178.495 176.600 -0.049 0.000 0.985 59 E CA 1.138 57.513 56.400 -0.041 0.000 0.801 59 E CB -0.007 29.674 29.700 -0.032 0.000 0.750 59 E HN 0.488 nan 8.360 nan 0.000 0.452 60 M N 0.007 119.567 119.600 -0.068 0.000 2.349 60 M HA 0.011 4.491 4.480 0.000 0.000 0.266 60 M C 2.312 178.564 176.300 -0.081 0.000 1.076 60 M CA 0.765 56.022 55.300 -0.072 0.000 1.126 60 M CB -0.635 31.910 32.600 -0.091 0.000 1.392 60 M HN 0.068 nan 8.290 nan 0.000 0.440 61 A N 0.143 122.903 122.820 -0.101 0.000 1.968 61 A HA 0.158 4.478 4.320 0.000 0.000 0.217 61 A C 2.402 179.954 177.584 -0.053 0.000 1.169 61 A CA 1.533 53.516 52.037 -0.090 0.000 0.638 61 A CB -0.648 18.288 19.000 -0.108 0.000 0.812 61 A HN 0.429 nan 8.150 nan 0.000 0.446 62 A N -0.568 122.224 122.820 -0.046 0.000 1.930 62 A HA -0.121 4.199 4.320 0.000 0.000 0.217 62 A C 1.987 179.557 177.584 -0.024 0.000 1.175 62 A CA 1.593 53.612 52.037 -0.030 0.000 0.627 62 A CB -0.331 18.653 19.000 -0.026 0.000 0.815 62 A HN 0.415 nan 8.150 nan 0.000 0.443 63 E N -0.382 119.802 120.200 -0.026 0.000 2.152 63 E HA -0.012 4.338 4.350 0.000 0.000 0.192 63 E C 2.141 178.731 176.600 -0.017 0.000 0.983 63 E CA 1.034 57.423 56.400 -0.019 0.000 0.818 63 E CB -0.167 29.521 29.700 -0.020 0.000 0.758 63 E HN 0.553 nan 8.360 nan 0.000 0.467 64 A N -0.532 122.275 122.820 -0.021 0.000 2.030 64 A HA 0.283 4.603 4.320 0.000 0.000 0.215 64 A C 1.702 179.280 177.584 -0.010 0.000 1.164 64 A CA 1.624 53.653 52.037 -0.014 0.000 0.697 64 A CB 0.202 19.191 19.000 -0.018 0.000 0.827 64 A HN 0.336 nan 8.150 nan 0.000 0.457 65 G N -2.423 106.369 108.800 -0.014 0.000 2.981 65 G HA2 -0.056 3.904 3.960 0.000 0.000 0.199 65 G HA3 -0.056 3.904 3.960 0.000 0.000 0.199 65 G C 0.431 175.324 174.900 -0.011 0.000 1.586 65 G CA 0.583 45.678 45.100 -0.009 0.000 1.162 65 G HN 1.187 nan 8.290 nan 0.000 0.538 66 T N -1.032 113.517 114.554 -0.009 0.000 2.865 66 T HA 0.545 4.895 4.350 0.000 0.000 0.294 66 T C 1.511 176.201 174.700 -0.016 0.000 1.119 66 T CA 0.627 62.722 62.100 -0.009 0.000 1.007 66 T CB 1.629 70.501 68.868 0.007 0.000 1.225 66 T HN 0.727 nan 8.240 nan 0.000 0.515 67 V N 2.160 122.065 119.914 -0.015 0.000 2.392 67 V HA -0.085 4.035 4.120 0.000 0.000 0.249 67 V C 2.417 178.563 176.094 0.087 0.000 1.059 67 V CA 1.816 64.103 62.300 -0.020 0.000 1.051 67 V CB -0.555 31.283 31.823 0.025 0.000 0.658 67 V HN 0.770 nan 8.190 nan 0.000 0.455 68 E N 0.052 120.308 120.200 0.092 0.000 2.338 68 E HA -0.159 4.191 4.350 0.000 0.000 0.197 68 E C 1.533 178.193 176.600 0.099 0.000 1.007 68 E CA 0.833 57.300 56.400 0.111 0.000 0.849 68 E CB -0.349 29.392 29.700 0.068 0.000 0.774 68 E HN 0.651 nan 8.360 nan 0.000 0.506 69 D N -0.015 120.425 120.400 0.066 0.000 2.340 69 D HA 0.014 4.654 4.640 0.000 0.000 0.220 69 D C 0.178 176.516 176.300 0.064 0.000 1.039 69 D CA 0.016 54.047 54.000 0.051 0.000 0.866 69 D CB 0.263 41.076 40.800 0.023 0.000 0.913 69 D HN 0.061 nan 8.370 nan 0.000 0.523 70 L N 1.380 122.662 121.223 0.098 0.000 2.312 70 L HA 0.218 4.558 4.340 0.000 0.000 0.281 70 L C 0.401 177.448 176.870 0.295 0.000 1.070 70 L CA -0.236 54.672 54.840 0.113 0.000 0.805 70 L CB 1.229 43.225 42.059 -0.105 0.000 1.174 70 L HN -0.211 nan 8.230 nan 0.000 0.434 71 E N 2.461 122.795 120.200 0.222 0.000 2.222 71 E HA 0.258 4.608 4.350 0.000 0.000 0.272 71 E C 0.747 177.524 176.600 0.295 0.000 0.982 71 E CA -0.650 55.880 56.400 0.216 0.000 0.842 71 E CB 1.589 31.352 29.700 0.104 0.000 1.144 71 E HN 0.500 nan 8.360 nan 0.000 0.397 72 L N 1.677 123.026 121.223 0.211 0.000 2.042 72 L HA -0.244 4.096 4.340 0.000 0.000 0.210 72 L C 2.037 178.986 176.870 0.132 0.000 1.076 72 L CA 1.837 56.795 54.840 0.197 0.000 0.749 72 L CB -0.252 41.827 42.059 0.034 0.000 0.893 72 L HN 0.668 nan 8.230 nan 0.000 0.432 73 E N -1.065 119.182 120.200 0.077 0.000 2.409 73 E HA -0.207 4.143 4.350 0.000 0.000 0.198 73 E C 1.374 178.001 176.600 0.045 0.000 1.024 73 E CA 1.183 57.611 56.400 0.047 0.000 0.861 73 E CB -0.307 29.411 29.700 0.030 0.000 0.788 73 E HN 0.444 nan 8.360 nan 0.000 0.521 74 D N 0.417 120.852 120.400 0.058 0.000 2.137 74 D HA -0.057 4.584 4.640 0.000 0.000 0.202 74 D C 1.924 178.235 176.300 0.019 0.000 0.970 74 D CA 1.060 55.079 54.000 0.032 0.000 0.837 74 D CB 0.084 40.898 40.800 0.023 0.000 0.981 74 D HN 0.181 nan 8.370 nan 0.000 0.475 75 V N 1.108 121.047 119.914 0.042 0.000 2.256 75 V HA -0.040 4.080 4.120 0.000 0.000 0.240 75 V C 1.409 177.525 176.094 0.037 0.000 1.036 75 V CA 0.488 62.805 62.300 0.027 0.000 1.008 75 V CB -0.044 31.817 31.823 0.063 0.000 0.648 75 V HN 0.112 nan 8.190 nan 0.000 0.453 76 L N 2.127 123.384 121.223 0.058 0.000 2.410 76 L HA 0.214 4.554 4.340 0.000 0.000 0.273 76 L C -0.172 176.705 176.870 0.011 0.000 1.144 76 L CA 0.319 55.174 54.840 0.024 0.000 0.863 76 L CB 0.304 42.372 42.059 0.015 0.000 1.140 76 L HN 0.228 nan 8.230 nan 0.000 0.463 77 K N 3.634 124.033 120.400 -0.002 0.000 2.427 77 K HA 0.589 4.909 4.320 0.000 0.000 0.252 77 K C -0.784 175.809 176.600 -0.011 0.000 0.931 77 K CA -0.568 55.718 56.287 -0.003 0.000 0.793 77 K CB 2.187 34.686 32.500 -0.003 0.000 1.211 77 K HN 0.549 nan 8.250 nan 0.000 0.426 78 A N 1.662 124.477 122.820 -0.009 0.000 2.304 78 A HA 0.766 5.086 4.320 0.000 0.000 0.301 78 A C 0.493 178.073 177.584 -0.006 0.000 1.132 78 A CA 0.202 52.230 52.037 -0.014 0.000 0.819 78 A CB 0.879 19.869 19.000 -0.016 0.000 1.094 78 A HN 0.763 nan 8.150 nan 0.000 0.492 79 G N -0.592 108.201 108.800 -0.011 0.000 3.392 79 G HA2 0.412 4.372 3.960 0.000 0.000 0.185 79 G HA3 0.412 4.372 3.960 0.000 0.000 0.185 79 G C -0.518 174.407 174.900 0.041 0.000 1.206 79 G CA -0.389 44.715 45.100 0.008 0.000 0.776 79 G HN 0.791 nan 8.290 nan 0.000 0.697 80 Y N 1.638 121.913 120.300 -0.042 0.000 2.632 80 Y HA 0.323 4.873 4.550 0.000 0.000 0.329 80 Y C 1.376 177.269 175.900 -0.011 0.000 1.174 80 Y CA 1.221 59.325 58.100 0.007 0.000 1.469 80 Y CB 0.542 38.995 38.460 -0.013 0.000 1.242 80 Y HN 1.205 nan 8.280 nan 0.000 0.540 81 G N 3.506 111.802 108.800 -0.841 0.000 2.166 81 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 81 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 81 G C 0.936 175.678 174.900 -0.264 0.000 0.986 81 G CA 0.628 45.344 45.100 -0.639 0.000 0.683 81 G HN 2.159 nan 8.290 nan 0.000 0.527 82 G N -2.207 106.491 108.800 -0.170 0.000 2.179 82 G HA2 0.060 4.020 3.960 0.000 0.000 0.257 82 G HA3 0.060 4.020 3.960 0.000 0.000 0.257 82 G C 0.723 175.586 174.900 -0.061 0.000 1.010 82 G CA 1.070 46.117 45.100 -0.087 0.000 0.736 82 G HN 2.275 nan 8.290 nan 0.000 0.513 83 V N -2.314 117.565 119.914 -0.057 0.000 2.461 83 V HA 0.641 4.761 4.120 0.000 0.000 0.275 83 V C 0.664 176.742 176.094 -0.027 0.000 1.047 83 V CA -1.311 60.971 62.300 -0.030 0.000 0.955 83 V CB 1.179 32.990 31.823 -0.019 0.000 0.988 83 V HN 0.297 nan 8.190 nan 0.000 0.471 84 K N 3.473 123.857 120.400 -0.027 0.000 2.270 84 K HA 0.557 4.877 4.320 0.000 0.000 0.276 84 K C -0.774 175.805 176.600 -0.035 0.000 1.023 84 K CA -0.239 56.028 56.287 -0.032 0.000 0.955 84 K CB 0.966 33.440 32.500 -0.042 0.000 0.975 84 K HN 0.884 nan 8.250 nan 0.000 0.471 85 C N 2.522 121.803 119.300 -0.031 0.000 2.482 85 C HA 0.555 5.015 4.460 0.000 0.000 0.317 85 C C -0.612 174.368 174.990 -0.018 0.000 1.197 85 C CA -0.914 58.087 59.018 -0.029 0.000 1.432 85 C CB 1.036 28.757 27.740 -0.032 0.000 2.062 85 C HN 0.502 nan 8.230 nan 0.000 0.471 86 V N 1.919 121.825 119.914 -0.012 0.000 2.823 86 V HA 0.708 4.828 4.120 0.000 0.000 0.312 86 V C -0.843 175.258 176.094 0.012 0.000 1.072 86 V CA -0.513 61.791 62.300 0.006 0.000 0.937 86 V CB 2.155 33.992 31.823 0.024 0.000 1.013 86 V HN 0.792 nan 8.190 nan 0.000 0.430 87 E N 0.737 120.944 120.200 0.011 0.000 2.241 87 E HA 0.515 4.865 4.350 0.000 0.000 0.263 87 E C 0.335 176.944 176.600 0.015 0.000 0.882 87 E CA -0.180 56.228 56.400 0.014 0.000 0.769 87 E CB 2.215 31.915 29.700 0.000 0.000 1.185 87 E HN 0.576 nan 8.360 nan 0.000 0.415 88 S N 2.240 117.962 115.700 0.036 0.000 2.371 88 S HA 0.207 4.677 4.470 0.000 0.000 0.224 88 S C 1.007 175.610 174.600 0.004 0.000 1.029 88 S CA 0.708 58.925 58.200 0.028 0.000 0.978 88 S CB -0.607 62.625 63.200 0.053 0.000 0.833 88 S HN 0.925 nan 8.310 nan 0.000 0.466 89 G N 0.151 108.962 108.800 0.018 0.000 2.645 89 G HA2 0.271 4.231 3.960 0.000 0.000 0.239 89 G HA3 0.271 4.231 3.960 0.000 0.000 0.239 89 G C -0.107 174.805 174.900 0.019 0.000 1.331 89 G CA -0.459 44.649 45.100 0.013 0.000 0.890 89 G HN 1.306 nan 8.290 nan 0.000 0.572 90 G N -1.977 106.830 108.800 0.012 0.000 2.387 90 G HA2 0.807 4.767 3.960 0.000 0.000 0.294 90 G HA3 0.807 4.767 3.960 0.000 0.000 0.294 90 G C -1.278 173.627 174.900 0.008 0.000 1.509 90 G CA 0.715 45.820 45.100 0.009 0.000 0.806 90 G HN 0.906 nan 8.290 nan 0.000 0.546 91 P HA 0.031 nan 4.420 nan 0.000 0.201 91 P C 0.232 177.537 177.300 0.009 0.000 1.046 91 P CA 1.508 64.609 63.100 0.002 0.000 0.942 91 P CB 0.300 32.001 31.700 0.000 0.000 0.733 92 E N -2.555 117.655 120.200 0.016 0.000 2.584 92 E HA 0.310 4.660 4.350 0.000 0.000 0.295 92 E C -3.041 173.572 176.600 0.022 0.000 1.109 92 E CA -1.465 54.945 56.400 0.016 0.000 0.900 92 E CB 0.254 29.960 29.700 0.009 0.000 1.195 92 E HN -0.119 nan 8.360 nan 0.000 0.433 93 P HA 0.238 nan 4.420 nan 0.000 0.260 93 P C 0.552 177.865 177.300 0.022 0.000 1.185 93 P CA 1.730 64.846 63.100 0.027 0.000 0.763 93 P CB 0.568 32.282 31.700 0.023 0.000 0.776 94 G N 1.770 110.585 108.800 0.025 0.000 2.254 94 G HA2 -0.187 3.773 3.960 0.000 0.000 0.225 94 G HA3 -0.187 3.773 3.960 0.000 0.000 0.225 94 G C 0.048 174.959 174.900 0.019 0.000 1.003 94 G CA 0.037 45.149 45.100 0.021 0.000 0.622 94 G HN 0.726 nan 8.290 nan 0.000 0.507 95 V N -1.170 118.754 119.914 0.017 0.000 2.483 95 V HA 0.903 5.023 4.120 0.000 0.000 0.295 95 V C 1.296 177.398 176.094 0.013 0.000 1.035 95 V CA 0.468 62.775 62.300 0.013 0.000 0.896 95 V CB 0.882 32.709 31.823 0.008 0.000 0.986 95 V HN 2.327 nan 8.190 nan 0.000 0.447 96 G N 2.364 111.169 108.800 0.009 0.000 2.582 96 G HA2 -0.300 3.660 3.960 0.000 0.000 0.288 96 G HA3 -0.300 3.660 3.960 0.000 0.000 0.288 96 G C 0.303 175.209 174.900 0.009 0.000 1.247 96 G CA 0.235 45.337 45.100 0.004 0.000 0.972 96 G HN 2.012 nan 8.290 nan 0.000 0.557 97 C N 0.941 120.238 119.300 -0.005 0.000 2.303 97 C HA 0.783 5.243 4.460 0.000 0.000 0.326 97 C C 1.938 176.917 174.990 -0.018 0.000 1.285 97 C CA 0.509 59.521 59.018 -0.010 0.000 1.675 97 C CB 0.414 28.130 27.740 -0.040 0.000 2.289 97 C HN 1.806 nan 8.230 nan 0.000 0.512 98 A N 3.884 126.728 122.820 0.040 0.000 2.070 98 A HA 0.123 4.443 4.320 0.000 0.000 0.220 98 A C 1.908 179.458 177.584 -0.056 0.000 1.159 98 A CA 1.747 53.840 52.037 0.095 0.000 0.656 98 A CB -0.533 18.631 19.000 0.272 0.000 0.800 98 A HN 1.344 nan 8.150 nan 0.000 0.453 99 G N -1.441 107.108 108.800 -0.418 0.000 3.042 99 G HA2 0.096 4.056 3.960 0.000 0.000 0.212 99 G HA3 0.096 4.056 3.960 0.000 0.000 0.212 99 G C 1.329 175.955 174.900 -0.458 0.000 1.166 99 G CA 0.433 44.938 45.100 -0.993 0.000 0.767 99 G HN 0.421 nan 8.290 nan 0.000 0.546 100 R N 1.038 121.397 120.500 -0.235 0.000 2.105 100 R HA -0.039 4.301 4.340 0.000 0.000 0.239 100 R C 2.538 178.772 176.300 -0.109 0.000 1.135 100 R CA 1.815 57.831 56.100 -0.139 0.000 0.967 100 R CB -0.829 29.421 30.300 -0.082 0.000 0.861 100 R HN 0.231 nan 8.270 nan 0.000 0.442 101 G N -0.904 107.836 108.800 -0.100 0.000 2.408 101 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 101 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 101 G C 1.381 176.250 174.900 -0.051 0.000 1.150 101 G CA 0.886 45.951 45.100 -0.059 0.000 0.776 101 G HN 0.247 nan 8.290 nan 0.000 0.542 102 V N 1.263 121.122 119.914 -0.092 0.000 2.343 102 V HA -0.162 3.958 4.120 0.000 0.000 0.247 102 V C 2.763 178.834 176.094 -0.038 0.000 1.051 102 V CA 1.536 63.803 62.300 -0.055 0.000 1.036 102 V CB -0.409 31.340 31.823 -0.122 0.000 0.654 102 V HN 0.406 nan 8.190 nan 0.000 0.451 103 I N 1.171 121.697 120.570 -0.074 0.000 2.202 103 I HA -0.215 3.955 4.170 0.000 0.000 0.242 103 I C 2.748 178.866 176.117 0.002 0.000 1.091 103 I CA 2.023 63.296 61.300 -0.046 0.000 1.368 103 I CB -0.934 37.027 38.000 -0.065 0.000 1.058 103 I HN 0.486 nan 8.210 nan 0.000 0.410 104 T N -0.777 113.778 114.554 0.001 0.000 2.962 104 T HA 0.003 4.353 4.350 0.000 0.000 0.270 104 T C 1.856 176.605 174.700 0.082 0.000 1.088 104 T CA 0.878 62.998 62.100 0.033 0.000 1.127 104 T CB -0.263 68.608 68.868 0.004 0.000 0.883 104 T HN 0.344 nan 8.240 nan 0.000 0.493 105 A N 2.350 125.214 122.820 0.073 0.000 1.874 105 A HA 0.204 4.524 4.320 0.000 0.000 0.214 105 A C 2.285 180.000 177.584 0.218 0.000 1.189 105 A CA 1.299 53.411 52.037 0.125 0.000 0.615 105 A CB -0.653 18.403 19.000 0.094 0.000 0.830 105 A HN 0.719 nan 8.150 nan 0.000 0.443 106 I N -1.779 118.909 120.570 0.197 0.000 2.546 106 I HA -0.084 4.086 4.170 0.000 0.000 0.255 106 I C 1.474 177.725 176.117 0.224 0.000 1.163 106 I CA 1.629 63.091 61.300 0.271 0.000 1.457 106 I CB -0.638 37.487 38.000 0.210 0.000 1.092 106 I HN 0.042 nan 8.210 nan 0.000 0.434 107 N N 1.141 119.934 118.700 0.154 0.000 2.142 107 N HA -0.180 4.560 4.740 0.000 0.000 0.186 107 N C 1.772 177.380 175.510 0.164 0.000 1.023 107 N CA 1.731 54.854 53.050 0.122 0.000 0.852 107 N CB -0.609 37.932 38.487 0.089 0.000 0.998 107 N HN 0.548 nan 8.380 nan 0.000 0.424 108 F N 1.638 121.626 119.950 0.064 0.000 2.102 108 F HA -0.034 4.493 4.527 0.000 0.000 0.298 108 F C 2.041 177.888 175.800 0.079 0.000 1.105 108 F CA 1.026 59.059 58.000 0.056 0.000 1.239 108 F CB -0.189 38.835 39.000 0.040 0.000 0.991 108 F HN -0.072 nan 8.300 nan 0.000 0.474 109 L N 0.013 121.371 121.223 0.225 0.000 2.131 109 L HA -0.182 4.158 4.340 0.000 0.000 0.210 109 L C 2.305 179.265 176.870 0.150 0.000 1.092 109 L CA 1.392 56.303 54.840 0.119 0.000 0.759 109 L CB -0.685 41.490 42.059 0.193 0.000 0.903 109 L HN 0.227 nan 8.230 nan 0.000 0.435 110 E N 0.125 120.475 120.200 0.251 0.000 2.028 110 E HA -0.203 4.147 4.350 0.000 0.000 0.190 110 E C 2.057 178.682 176.600 0.042 0.000 0.984 110 E CA 1.055 57.575 56.400 0.200 0.000 0.800 110 E CB -0.031 29.719 29.700 0.083 0.000 0.758 110 E HN 0.498 nan 8.360 nan 0.000 0.448 111 E N 0.622 120.803 120.200 -0.032 0.000 2.160 111 E HA -0.175 4.175 4.350 0.000 0.000 0.195 111 E C 1.408 177.913 176.600 -0.157 0.000 0.991 111 E CA 0.802 57.150 56.400 -0.087 0.000 0.810 111 E CB 0.102 29.747 29.700 -0.092 0.000 0.742 111 E HN 0.131 nan 8.360 nan 0.000 0.466 112 E N -0.482 119.554 120.200 -0.274 0.000 2.465 112 E HA 0.084 4.434 4.350 0.000 0.000 0.191 112 E C 0.611 177.113 176.600 -0.164 0.000 1.053 112 E CA 0.373 56.590 56.400 -0.305 0.000 0.869 112 E CB 0.695 30.031 29.700 -0.607 0.000 0.977 112 E HN 0.309 nan 8.360 nan 0.000 0.483 113 G N 1.509 110.260 108.800 -0.080 0.000 2.298 113 G HA2 -0.300 3.660 3.960 0.000 0.000 0.287 113 G HA3 -0.300 3.660 3.960 0.000 0.000 0.287 113 G C 0.910 175.784 174.900 -0.044 0.000 1.075 113 G CA 0.440 45.524 45.100 -0.027 0.000 0.960 113 G HN 0.411 nan 8.290 nan 0.000 0.502 114 A N -1.119 121.654 122.820 -0.079 0.000 1.984 114 A HA 0.429 4.749 4.320 0.000 0.000 0.214 114 A C 1.779 179.214 177.584 -0.248 0.000 1.173 114 A CA 1.779 53.694 52.037 -0.202 0.000 0.673 114 A CB -0.071 18.727 19.000 -0.336 0.000 0.830 114 A HN 0.661 nan 8.150 nan 0.000 0.453 115 Y N 0.896 121.187 120.300 -0.015 0.000 2.365 115 Y HA 0.053 4.603 4.550 0.000 0.000 0.293 115 Y C 0.847 176.736 175.900 -0.019 0.000 1.119 115 Y CA 0.825 58.919 58.100 -0.011 0.000 1.203 115 Y CB -0.004 38.457 38.460 0.003 0.000 1.026 115 Y HN 0.483 nan 8.280 nan 0.000 0.549 116 E N 0.856 121.133 120.200 0.129 0.000 1.856 116 E HA 0.183 4.533 4.350 0.000 0.000 0.263 116 E C -0.895 175.715 176.600 0.018 0.000 1.137 116 E CA -0.182 56.252 56.400 0.057 0.000 1.007 116 E CB 0.141 29.865 29.700 0.040 0.000 1.117 116 E HN 0.121 nan 8.360 nan 0.000 0.438 117 D N 1.881 122.289 120.400 0.012 0.000 2.643 117 D HA -0.012 4.628 4.640 0.000 0.000 0.283 117 D C -1.054 175.243 176.300 -0.006 0.000 1.242 117 D CA -0.596 53.399 54.000 -0.007 0.000 0.863 117 D CB 1.545 42.329 40.800 -0.026 0.000 1.382 117 D HN 0.465 nan 8.370 nan 0.000 0.444 118 D N 1.856 122.249 120.400 -0.012 0.000 2.994 118 D HA 0.129 4.769 4.640 0.000 0.000 0.240 118 D C 0.243 176.534 176.300 -0.015 0.000 1.195 118 D CA -0.335 53.656 54.000 -0.014 0.000 0.957 118 D CB 0.208 41.001 40.800 -0.013 0.000 1.105 118 D HN -0.026 nan 8.370 nan 0.000 0.477 119 L N 1.289 122.503 121.223 -0.016 0.000 2.350 119 L HA 0.123 4.463 4.340 0.000 0.000 0.275 119 L C 1.206 178.051 176.870 -0.043 0.000 1.099 119 L CA 0.101 54.934 54.840 -0.012 0.000 0.808 119 L CB 1.400 43.455 42.059 -0.007 0.000 1.149 119 L HN -0.008 nan 8.230 nan 0.000 0.442 120 D N 2.295 122.677 120.400 -0.031 0.000 2.259 120 D HA 0.089 4.729 4.640 0.000 0.000 0.216 120 D C -0.331 175.709 176.300 -0.433 0.000 0.961 120 D CA 1.287 55.182 54.000 -0.176 0.000 0.878 120 D CB 0.440 41.241 40.800 0.002 0.000 1.009 120 D HN 0.238 nan 8.370 nan 0.000 0.490 121 F N -0.425 119.559 119.950 0.056 0.000 2.631 121 F HA 0.371 4.898 4.527 0.000 0.000 0.308 121 F C -0.577 175.239 175.800 0.027 0.000 1.097 121 F CA -1.045 56.984 58.000 0.048 0.000 0.952 121 F CB 2.173 41.290 39.000 0.195 0.000 1.307 121 F HN -0.455 nan 8.300 nan 0.000 0.450 122 V N 2.495 122.479 119.914 0.117 0.000 2.531 122 V HA 0.446 4.566 4.120 0.000 0.000 0.301 122 V C -1.236 174.740 176.094 -0.195 0.000 1.034 122 V CA -0.842 61.441 62.300 -0.028 0.000 0.865 122 V CB 1.840 33.624 31.823 -0.064 0.000 0.995 122 V HN 0.533 nan 8.190 nan 0.000 0.424 123 F N 4.091 123.959 119.950 -0.137 0.000 2.427 123 F HA 0.561 5.088 4.527 0.000 0.000 0.348 123 F C -0.368 175.327 175.800 -0.176 0.000 1.125 123 F CA -0.573 57.375 58.000 -0.087 0.000 0.989 123 F CB 1.414 40.394 39.000 -0.034 0.000 1.165 123 F HN 0.396 nan 8.300 nan 0.000 0.442 124 Y N 2.137 122.554 120.300 0.196 0.000 2.404 124 Y HA 0.179 4.729 4.550 -0.000 0.000 0.344 124 Y C 0.306 176.250 175.900 0.074 0.000 0.995 124 Y CA -0.738 57.431 58.100 0.115 0.000 1.201 124 Y CB 0.441 38.945 38.460 0.073 0.000 1.151 124 Y HN 0.386 nan 8.280 nan 0.000 0.517 125 D N 4.070 124.566 120.400 0.159 0.000 2.411 125 D HA 0.259 4.899 4.640 0.000 0.000 0.225 125 D C -1.276 175.016 176.300 -0.012 0.000 1.156 125 D CA -0.041 53.994 54.000 0.060 0.000 0.874 125 D CB 0.853 41.675 40.800 0.035 0.000 1.034 125 D HN 0.367 nan 8.370 nan 0.000 0.502 126 V N 5.074 124.880 119.914 -0.180 0.000 2.656 126 V HA 0.436 4.556 4.120 0.000 0.000 0.307 126 V C -0.466 175.427 176.094 -0.335 0.000 1.051 126 V CA -1.097 61.049 62.300 -0.256 0.000 0.893 126 V CB 1.834 33.414 31.823 -0.406 0.000 0.999 126 V HN 0.522 nan 8.190 nan 0.000 0.426 127 L N 5.866 126.937 121.223 -0.254 0.000 2.578 127 L HA 0.425 4.765 4.340 0.000 0.000 0.279 127 L C 1.076 177.771 176.870 -0.291 0.000 1.227 127 L CA 1.411 56.028 54.840 -0.371 0.000 0.900 127 L CB 0.878 42.485 42.059 -0.754 0.000 1.144 127 L HN 0.961 nan 8.230 nan 0.000 0.496 128 G N 3.155 111.885 108.800 -0.117 0.000 3.969 128 G HA2 0.060 4.020 3.960 0.000 0.000 0.291 128 G HA3 0.060 4.020 3.960 0.000 0.000 0.291 128 G C 0.543 175.434 174.900 -0.015 0.000 1.016 128 G CA -0.056 45.083 45.100 0.066 0.000 0.819 128 G HN 0.780 nan 8.290 nan 0.000 0.493 129 D N 0.345 120.692 120.400 -0.088 0.000 2.224 129 D HA -0.016 4.624 4.640 0.000 0.000 0.205 129 D C 1.040 177.327 176.300 -0.021 0.000 0.965 129 D CA 1.116 55.089 54.000 -0.045 0.000 0.852 129 D CB 0.797 41.563 40.800 -0.057 0.000 0.947 129 D HN 0.355 nan 8.370 nan 0.000 0.494 130 V N -1.377 118.516 119.914 -0.036 0.000 2.760 130 V HA 0.455 4.575 4.120 0.000 0.000 0.309 130 V C -0.312 175.834 176.094 0.087 0.000 1.077 130 V CA -0.986 61.335 62.300 0.035 0.000 0.910 130 V CB 2.346 34.219 31.823 0.084 0.000 1.008 130 V HN -0.272 nan 8.190 nan 0.000 0.424 131 V N 4.005 123.976 119.914 0.095 0.000 2.217 131 V HA 0.597 4.717 4.120 0.000 0.000 0.264 131 V C 0.206 176.394 176.094 0.158 0.000 1.107 131 V CA 0.130 62.513 62.300 0.139 0.000 0.913 131 V CB -0.214 31.636 31.823 0.046 0.000 1.153 131 V HN 1.319 nan 8.190 nan 0.000 0.469 132 C N 0.795 120.231 119.300 0.226 0.000 3.312 132 C HA 0.944 5.404 4.460 0.000 0.000 0.332 132 C C 1.023 176.095 174.990 0.136 0.000 1.340 132 C CA -0.183 58.934 59.018 0.166 0.000 1.265 132 C CB 1.118 28.941 27.740 0.137 0.000 1.563 132 C HN 1.402 nan 8.230 nan 0.000 0.471 133 G N 1.448 110.276 108.800 0.046 0.000 2.629 133 G HA2 0.046 4.006 3.960 0.000 0.000 0.313 133 G HA3 0.046 4.006 3.960 0.000 0.000 0.313 133 G C 1.091 175.919 174.900 -0.120 0.000 1.217 133 G CA 1.241 46.313 45.100 -0.045 0.000 0.994 133 G HN 2.442 nan 8.290 nan 0.000 0.549 134 G N -0.738 107.884 108.800 -0.298 0.000 2.484 134 G HA2 0.265 4.225 3.960 0.000 0.000 0.218 134 G HA3 0.265 4.225 3.960 0.000 0.000 0.218 134 G C 1.628 176.331 174.900 -0.328 0.000 1.130 134 G CA 1.327 46.212 45.100 -0.358 0.000 0.784 134 G HN 0.506 nan 8.290 nan 0.000 0.543 135 F N 1.131 121.098 119.950 0.029 0.000 2.293 135 F HA 0.170 4.697 4.527 0.000 0.000 0.297 135 F C 2.863 178.742 175.800 0.132 0.000 1.089 135 F CA 0.548 58.586 58.000 0.063 0.000 1.377 135 F CB 0.184 39.234 39.000 0.083 0.000 1.051 135 F HN 0.195 nan 8.300 nan 0.000 0.511 136 A N 0.403 123.360 122.820 0.229 0.000 2.169 136 A HA -0.056 4.264 4.320 0.000 0.000 0.212 136 A C 1.961 179.552 177.584 0.012 0.000 1.153 136 A CA 0.936 53.062 52.037 0.148 0.000 0.756 136 A CB -0.740 18.331 19.000 0.119 0.000 0.813 136 A HN 0.451 nan 8.150 nan 0.000 0.471 137 M N -0.656 118.918 119.600 -0.044 0.000 2.476 137 M HA 0.124 4.604 4.480 0.000 0.000 0.262 137 M C -1.415 174.789 176.300 -0.160 0.000 1.079 137 M CA 1.490 56.711 55.300 -0.132 0.000 1.104 137 M CB -1.489 31.033 32.600 -0.130 0.000 1.409 137 M HN -0.038 nan 8.290 nan 0.000 0.467 138 P HA -0.052 nan 4.420 nan 0.000 0.221 138 P C 1.217 178.441 177.300 -0.126 0.000 1.145 138 P CA 1.337 64.302 63.100 -0.225 0.000 0.795 138 P CB -0.083 31.447 31.700 -0.283 0.000 0.775 139 I N -1.816 118.701 120.570 -0.088 0.000 2.729 139 I HA 0.009 4.179 4.170 0.000 0.000 0.256 139 I C 2.593 178.547 176.117 -0.272 0.000 1.115 139 I CA 0.356 61.592 61.300 -0.107 0.000 1.446 139 I CB -0.250 37.722 38.000 -0.046 0.000 1.176 139 I HN -0.226 nan 8.210 nan 0.000 0.446 140 R N 1.369 121.571 120.500 -0.496 0.000 2.075 140 R HA -0.114 4.226 4.340 0.000 0.000 0.232 140 R C 1.220 177.218 176.300 -0.504 0.000 1.126 140 R CA 1.310 56.835 56.100 -0.959 0.000 0.963 140 R CB 0.147 29.918 30.300 -0.881 0.000 0.858 140 R HN 0.240 nan 8.270 nan 0.000 0.435 141 E N 0.573 120.588 120.200 -0.308 0.000 2.444 141 E HA -0.039 4.311 4.350 0.000 0.000 0.191 141 E C -0.352 176.149 176.600 -0.165 0.000 1.041 141 E CA -0.164 56.112 56.400 -0.205 0.000 0.883 141 E CB -0.209 29.390 29.700 -0.170 0.000 1.024 141 E HN 0.356 nan 8.360 nan 0.000 0.470 142 N N 1.648 120.252 118.700 -0.161 0.000 2.705 142 N HA -0.221 4.519 4.740 0.000 0.000 0.255 142 N C 0.425 175.872 175.510 -0.104 0.000 1.008 142 N CA 0.325 53.309 53.050 -0.110 0.000 0.742 142 N CB -0.211 38.226 38.487 -0.083 0.000 0.906 142 N HN -0.014 nan 8.380 nan 0.000 0.541 143 K N 0.143 120.464 120.400 -0.132 0.000 2.242 143 K HA 0.288 4.608 4.320 0.000 0.000 0.200 143 K C 0.450 177.042 176.600 -0.012 0.000 1.050 143 K CA 1.347 57.558 56.287 -0.127 0.000 0.981 143 K CB 0.445 32.789 32.500 -0.259 0.000 0.795 143 K HN 0.430 nan 8.250 nan 0.000 0.477 144 A N 0.849 123.653 122.820 -0.026 0.000 2.293 144 A HA 0.319 4.639 4.320 0.000 0.000 0.312 144 A C -0.028 177.583 177.584 0.045 0.000 1.309 144 A CA -0.487 51.606 52.037 0.094 0.000 0.839 144 A CB 0.868 19.957 19.000 0.150 0.000 1.155 144 A HN 0.011 nan 8.150 nan 0.000 0.501 145 Q N 0.935 120.758 119.800 0.039 0.000 2.230 145 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 145 Q C -0.154 175.843 176.000 -0.006 0.000 0.963 145 Q CA 1.488 57.297 55.803 0.010 0.000 0.866 145 Q CB 0.200 28.944 28.738 0.010 0.000 0.931 145 Q HN 0.837 nan 8.270 nan 0.000 0.452 146 E N 0.324 120.529 120.200 0.008 0.000 2.145 146 E HA 0.281 4.631 4.350 0.000 0.000 0.262 146 E C -0.894 175.645 176.600 -0.102 0.000 0.883 146 E CA -0.373 55.982 56.400 -0.075 0.000 0.748 146 E CB 1.455 31.183 29.700 0.047 0.000 1.140 146 E HN 0.021 nan 8.360 nan 0.000 0.417 147 I N 3.665 124.105 120.570 -0.216 0.000 2.312 147 I HA 0.251 4.421 4.170 0.000 0.000 0.290 147 I C -0.684 175.296 176.117 -0.228 0.000 1.008 147 I CA -0.693 60.560 61.300 -0.078 0.000 1.226 147 I CB 0.000 37.955 38.000 -0.075 0.000 1.371 147 I HN 0.484 nan 8.210 nan 0.000 0.468 148 Y N 6.173 126.588 120.300 0.191 0.000 2.328 148 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 148 Y C 0.393 176.397 175.900 0.174 0.000 0.966 148 Y CA -0.581 57.618 58.100 0.165 0.000 1.136 148 Y CB 1.637 40.208 38.460 0.186 0.000 1.170 148 Y HN 0.358 nan 8.280 nan 0.000 0.470 149 I N 4.591 125.302 120.570 0.234 0.000 2.304 149 I HA 0.232 4.402 4.170 0.000 0.000 0.291 149 I C -0.546 175.666 176.117 0.158 0.000 1.018 149 I CA -0.739 60.670 61.300 0.183 0.000 1.260 149 I CB 0.716 38.775 38.000 0.098 0.000 1.390 149 I HN 0.272 nan 8.210 nan 0.000 0.475 150 V N 6.499 126.500 119.914 0.145 0.000 2.530 150 V HA 0.252 4.372 4.120 0.000 0.000 0.282 150 V C 0.365 176.500 176.094 0.068 0.000 1.048 150 V CA -0.227 62.129 62.300 0.094 0.000 0.997 150 V CB 0.674 32.542 31.823 0.074 0.000 0.987 150 V HN 1.031 nan 8.190 nan 0.000 0.477 151 C N 2.649 121.977 119.300 0.046 0.000 3.335 151 C HA 1.029 5.489 4.460 0.000 0.000 0.356 151 C C -0.089 174.910 174.990 0.014 0.000 1.570 151 C CA -0.190 58.849 59.018 0.034 0.000 1.271 151 C CB 1.426 29.190 27.740 0.040 0.000 1.873 151 C HN 0.974 nan 8.230 nan 0.000 0.439 152 S N -1.176 114.534 115.700 0.017 0.000 2.727 152 S HA 0.696 5.166 4.470 0.000 0.000 0.278 152 S C -0.231 174.381 174.600 0.020 0.000 1.186 152 S CA 0.166 58.372 58.200 0.011 0.000 0.836 152 S CB 0.731 63.931 63.200 0.001 0.000 1.186 152 S HN 2.279 nan 8.310 nan 0.000 0.499 153 G N 0.427 109.241 108.800 0.022 0.000 3.458 153 G HA2 0.462 4.422 3.960 0.000 0.000 0.256 153 G HA3 0.462 4.422 3.960 0.000 0.000 0.256 153 G C -0.166 174.752 174.900 0.030 0.000 0.938 153 G CA -0.028 45.083 45.100 0.018 0.000 1.890 153 G HN 0.610 nan 8.290 nan 0.000 0.639 154 E N 1.649 121.870 120.200 0.034 0.000 2.408 154 E HA 0.314 4.664 4.350 0.000 0.000 0.275 154 E C 0.722 177.350 176.600 0.048 0.000 0.935 154 E CA -0.912 55.510 56.400 0.037 0.000 0.775 154 E CB 1.842 31.561 29.700 0.032 0.000 1.277 154 E HN 0.029 nan 8.360 nan 0.000 0.455 155 M N 2.860 122.486 119.600 0.044 0.000 2.067 155 M HA -0.081 4.399 4.480 0.000 0.000 0.260 155 M C 1.515 177.871 176.300 0.093 0.000 1.069 155 M CA 1.906 57.237 55.300 0.053 0.000 1.117 155 M CB -0.307 32.302 32.600 0.015 0.000 1.334 155 M HN 0.591 nan 8.290 nan 0.000 0.407 156 M N -0.188 119.463 119.600 0.084 0.000 2.213 156 M HA -0.034 4.446 4.480 0.000 0.000 0.263 156 M C 2.257 178.653 176.300 0.160 0.000 1.062 156 M CA 1.659 57.050 55.300 0.152 0.000 1.105 156 M CB -1.961 30.699 32.600 0.100 0.000 1.385 156 M HN 0.471 nan 8.290 nan 0.000 0.417 157 A N -0.270 122.608 122.820 0.097 0.000 1.930 157 A HA -0.092 4.228 4.320 0.000 0.000 0.217 157 A C 2.211 179.838 177.584 0.072 0.000 1.175 157 A CA 1.288 53.368 52.037 0.072 0.000 0.627 157 A CB -0.446 18.582 19.000 0.047 0.000 0.815 157 A HN 0.470 nan 8.150 nan 0.000 0.443 158 M N -2.469 117.182 119.600 0.086 0.000 2.288 158 M HA 0.002 4.482 4.480 0.000 0.000 0.266 158 M C 2.098 178.459 176.300 0.102 0.000 1.072 158 M CA 1.228 56.574 55.300 0.076 0.000 1.132 158 M CB -0.303 32.340 32.600 0.070 0.000 1.386 158 M HN 0.627 nan 8.290 nan 0.000 0.432 159 Y N 0.957 121.265 120.300 0.013 0.000 2.200 159 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 159 Y C 2.357 178.263 175.900 0.011 0.000 1.137 159 Y CA 1.551 59.658 58.100 0.011 0.000 1.163 159 Y CB -0.040 38.426 38.460 0.011 0.000 0.988 159 Y HN 0.157 nan 8.280 nan 0.000 0.518 160 A N 0.640 123.404 122.820 -0.093 0.000 1.930 160 A HA -0.104 4.216 4.320 0.000 0.000 0.217 160 A C 2.355 179.866 177.584 -0.120 0.000 1.175 160 A CA 1.590 53.531 52.037 -0.161 0.000 0.627 160 A CB -1.409 17.577 19.000 -0.024 0.000 0.815 160 A HN 0.621 nan 8.150 nan 0.000 0.443 161 A N 0.146 122.937 122.820 -0.049 0.000 1.902 161 A HA -0.226 4.094 4.320 0.000 0.000 0.217 161 A C 2.067 179.611 177.584 -0.066 0.000 1.181 161 A CA 1.728 53.745 52.037 -0.032 0.000 0.623 161 A CB -0.743 18.260 19.000 0.005 0.000 0.818 161 A HN 0.676 nan 8.150 nan 0.000 0.443 162 N N -0.364 118.291 118.700 -0.075 0.000 2.188 162 N HA -0.137 4.603 4.740 0.000 0.000 0.184 162 N C 1.588 177.022 175.510 -0.127 0.000 1.018 162 N CA 1.401 54.406 53.050 -0.075 0.000 0.858 162 N CB -0.221 38.248 38.487 -0.030 0.000 0.989 162 N HN 0.687 nan 8.380 nan 0.000 0.426 163 N N 0.275 118.843 118.700 -0.220 0.000 2.171 163 N HA -0.031 4.709 4.740 0.000 0.000 0.184 163 N C 1.858 177.269 175.510 -0.166 0.000 1.021 163 N CA 0.752 53.664 53.050 -0.231 0.000 0.854 163 N CB 0.085 38.358 38.487 -0.356 0.000 0.994 163 N HN 0.184 nan 8.380 nan 0.000 0.426 164 I N 0.554 121.022 120.570 -0.170 0.000 2.286 164 I HA -0.227 3.943 4.170 0.000 0.000 0.248 164 I C 2.072 178.075 176.117 -0.191 0.000 1.115 164 I CA 0.852 62.024 61.300 -0.213 0.000 1.392 164 I CB -0.122 37.730 38.000 -0.247 0.000 1.065 164 I HN 0.076 nan 8.210 nan 0.000 0.418 165 S N 0.468 116.085 115.700 -0.138 0.000 2.383 165 S HA -0.154 4.316 4.470 0.000 0.000 0.227 165 S C 1.935 176.479 174.600 -0.094 0.000 1.026 165 S CA 1.155 59.292 58.200 -0.105 0.000 0.981 165 S CB -0.147 63.008 63.200 -0.075 0.000 0.818 165 S HN 0.391 nan 8.310 nan 0.000 0.472 166 K N 0.717 121.060 120.400 -0.095 0.000 2.147 166 K HA -0.030 4.290 4.320 0.000 0.000 0.205 166 K C 2.302 178.843 176.600 -0.098 0.000 1.049 166 K CA 1.063 57.297 56.287 -0.088 0.000 0.936 166 K CB -0.406 32.044 32.500 -0.083 0.000 0.722 166 K HN 0.417 nan 8.250 nan 0.000 0.446 167 G N 1.186 109.933 108.800 -0.089 0.000 2.422 167 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 167 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 167 G C 1.462 176.365 174.900 0.006 0.000 1.140 167 G CA 0.410 45.485 45.100 -0.041 0.000 0.775 167 G HN 0.128 nan 8.290 nan 0.000 0.545 168 I N 0.364 120.906 120.570 -0.046 0.000 2.315 168 I HA -0.113 4.058 4.170 0.000 0.000 0.248 168 I C 2.675 178.775 176.117 -0.028 0.000 1.117 168 I CA 0.325 61.610 61.300 -0.025 0.000 1.404 168 I CB -0.087 37.869 38.000 -0.073 0.000 1.071 168 I HN 0.007 nan 8.210 nan 0.000 0.419 169 V N 1.074 120.947 119.914 -0.068 0.000 2.358 169 V HA -0.266 3.854 4.120 0.000 0.000 0.246 169 V C 2.505 178.521 176.094 -0.129 0.000 1.047 169 V CA 1.846 64.098 62.300 -0.080 0.000 1.035 169 V CB -0.611 31.165 31.823 -0.078 0.000 0.658 169 V HN 0.363 nan 8.190 nan 0.000 0.452 170 K N 0.046 120.308 120.400 -0.230 0.000 2.147 170 K HA -0.164 4.156 4.320 0.000 0.000 0.205 170 K C 1.445 177.714 176.600 -0.551 0.000 1.049 170 K CA 1.792 57.816 56.287 -0.437 0.000 0.936 170 K CB -0.360 31.759 32.500 -0.634 0.000 0.722 170 K HN 0.534 nan 8.250 nan 0.000 0.446 171 Y N -0.661 119.614 120.300 -0.043 0.000 2.507 171 Y HA 0.430 4.980 4.550 0.000 0.000 0.254 171 Y C 1.608 177.484 175.900 -0.039 0.000 1.171 171 Y CA -0.110 57.965 58.100 -0.040 0.000 1.238 171 Y CB -0.129 38.303 38.460 -0.046 0.000 1.148 171 Y HN 0.096 nan 8.280 nan 0.000 0.525 172 A N 0.861 123.710 122.820 0.048 0.000 2.019 172 A HA -0.278 4.042 4.320 0.000 0.000 0.219 172 A C 1.949 179.544 177.584 0.018 0.000 1.164 172 A CA 2.102 54.151 52.037 0.021 0.000 0.644 172 A CB -0.849 18.144 19.000 -0.011 0.000 0.805 172 A HN 0.727 nan 8.150 nan 0.000 0.449 173 N N -1.198 117.512 118.700 0.017 0.000 2.300 173 N HA -0.063 4.677 4.740 0.000 0.000 0.179 173 N C 1.493 177.021 175.510 0.030 0.000 1.016 173 N CA 1.335 54.393 53.050 0.014 0.000 0.876 173 N CB -0.315 38.174 38.487 0.003 0.000 0.979 173 N HN 0.195 nan 8.380 nan 0.000 0.432 174 S N -1.057 114.681 115.700 0.064 0.000 2.428 174 S HA 0.199 4.669 4.470 0.000 0.000 0.230 174 S C 0.958 175.576 174.600 0.030 0.000 1.014 174 S CA 0.737 58.976 58.200 0.065 0.000 0.957 174 S CB -0.107 63.172 63.200 0.132 0.000 0.784 174 S HN 0.703 nan 8.310 nan 0.000 0.499 175 G N 0.332 109.148 108.800 0.027 0.000 2.772 175 G HA2 0.411 4.371 3.960 0.000 0.000 0.284 175 G HA3 0.411 4.371 3.960 0.000 0.000 0.284 175 G C -0.437 174.465 174.900 0.002 0.000 1.217 175 G CA 0.158 45.260 45.100 0.004 0.000 0.831 175 G HN 0.241 nan 8.290 nan 0.000 0.523 176 S N -0.521 115.175 115.700 -0.007 0.000 2.588 176 S HA 0.425 4.895 4.470 0.000 0.000 0.245 176 S C 0.027 174.621 174.600 -0.011 0.000 1.021 176 S CA -0.257 57.938 58.200 -0.008 0.000 1.006 176 S CB 0.437 63.631 63.200 -0.010 0.000 0.830 176 S HN 0.512 nan 8.310 nan 0.000 0.468 177 V N 3.561 123.468 119.914 -0.010 0.000 2.455 177 V HA 0.486 4.606 4.120 0.000 0.000 0.273 177 V C 0.165 176.243 176.094 -0.025 0.000 1.045 177 V CA -0.131 62.158 62.300 -0.018 0.000 0.976 177 V CB 0.251 32.064 31.823 -0.016 0.000 0.993 177 V HN 0.473 nan 8.190 nan 0.000 0.475 178 R N 3.463 123.936 120.500 -0.046 0.000 2.808 178 R HA 0.529 4.869 4.340 0.000 0.000 0.272 178 R C -1.242 174.992 176.300 -0.109 0.000 0.995 178 R CA -1.169 54.894 56.100 -0.061 0.000 0.917 178 R CB 2.164 32.436 30.300 -0.048 0.000 1.217 178 R HN 0.519 nan 8.270 nan 0.000 0.471 179 L N 1.487 122.642 121.223 -0.113 0.000 2.278 179 L HA 0.346 4.686 4.340 0.000 0.000 0.287 179 L C 1.131 177.879 176.870 -0.204 0.000 1.072 179 L CA 0.574 55.319 54.840 -0.159 0.000 0.819 179 L CB 1.122 43.119 42.059 -0.103 0.000 1.176 179 L HN 0.887 nan 8.230 nan 0.000 0.435 180 G N 3.195 111.733 108.800 -0.437 0.000 2.408 180 G HA2 0.425 4.385 3.960 0.000 0.000 0.215 180 G HA3 0.425 4.385 3.960 0.000 0.000 0.215 180 G C 0.514 175.348 174.900 -0.110 0.000 1.156 180 G CA 0.631 45.448 45.100 -0.472 0.000 0.793 180 G HN 1.098 nan 8.290 nan 0.000 0.535 181 G N -1.484 107.281 108.800 -0.058 0.000 2.316 181 G HA2 0.401 4.362 3.960 0.000 0.000 0.296 181 G HA3 0.401 4.362 3.960 0.000 0.000 0.296 181 G C -1.597 173.419 174.900 0.195 0.000 1.399 181 G CA -1.030 44.163 45.100 0.155 0.000 0.833 181 G HN 0.322 nan 8.290 nan 0.000 0.565 182 L N 0.153 121.470 121.223 0.157 0.000 2.325 182 L HA 0.667 5.007 4.340 0.000 0.000 0.278 182 L C -0.184 176.776 176.870 0.149 0.000 1.023 182 L CA -0.887 54.035 54.840 0.137 0.000 0.811 182 L CB 1.812 43.919 42.059 0.081 0.000 1.249 182 L HN 0.353 nan 8.230 nan 0.000 0.431 183 I N 2.196 122.847 120.570 0.136 0.000 2.355 183 I HA 0.185 4.355 4.170 0.000 0.000 0.288 183 I C -0.287 175.854 176.117 0.040 0.000 0.999 183 I CA -0.360 61.002 61.300 0.102 0.000 1.163 183 I CB 1.865 39.931 38.000 0.111 0.000 1.316 183 I HN 0.603 nan 8.210 nan 0.000 0.454 184 C N 6.398 125.699 119.300 0.003 0.000 2.289 184 C HA 0.281 4.741 4.460 0.000 0.000 0.340 184 C C 0.492 175.334 174.990 -0.246 0.000 1.152 184 C CA -0.459 58.526 59.018 -0.055 0.000 1.650 184 C CB -1.256 26.525 27.740 0.068 0.000 2.203 184 C HN 0.737 nan 8.230 nan 0.000 0.511 185 N N 3.580 122.179 118.700 -0.168 0.000 2.439 185 N HA 0.137 4.877 4.740 0.000 0.000 0.243 185 N C 0.018 175.393 175.510 -0.224 0.000 1.088 185 N CA 0.343 53.266 53.050 -0.211 0.000 0.940 185 N CB 0.894 39.328 38.487 -0.087 0.000 1.180 185 N HN 0.733 nan 8.380 nan 0.000 0.505 186 S N 3.005 118.460 115.700 -0.408 0.000 2.575 186 S HA 0.016 4.486 4.470 0.000 0.000 0.295 186 S C 0.974 175.508 174.600 -0.110 0.000 1.267 186 S CA 0.140 58.170 58.200 -0.285 0.000 1.074 186 S CB 0.164 63.108 63.200 -0.427 0.000 0.829 186 S HN 0.599 nan 8.310 nan 0.000 0.497 187 R N 3.310 123.790 120.500 -0.034 0.000 2.552 187 R HA 0.209 4.549 4.340 0.000 0.000 0.314 187 R C 0.190 176.502 176.300 0.019 0.000 1.041 187 R CA -0.228 55.867 56.100 -0.008 0.000 1.076 187 R CB -0.195 30.106 30.300 0.001 0.000 1.290 187 R HN 0.738 nan 8.270 nan 0.000 0.563 188 N N 1.036 119.760 118.700 0.041 0.000 2.721 188 N HA -0.143 4.597 4.740 0.000 0.000 0.249 188 N C -0.809 174.737 175.510 0.061 0.000 1.072 188 N CA 1.345 54.432 53.050 0.063 0.000 0.710 188 N CB -0.934 37.576 38.487 0.038 0.000 0.993 188 N HN 0.185 nan 8.380 nan 0.000 0.547 189 T N -0.088 114.508 114.554 0.070 0.000 2.889 189 T HA 0.057 4.407 4.350 0.000 0.000 0.291 189 T C 1.340 176.079 174.700 0.065 0.000 0.995 189 T CA -0.519 61.617 62.100 0.060 0.000 1.092 189 T CB 1.788 70.691 68.868 0.058 0.000 0.954 189 T HN 0.054 nan 8.240 nan 0.000 0.506 190 D N 1.918 122.350 120.400 0.052 0.000 2.092 190 D HA -0.087 4.553 4.640 0.000 0.000 0.193 190 D C 1.137 177.459 176.300 0.037 0.000 0.994 190 D CA 1.225 55.251 54.000 0.042 0.000 0.828 190 D CB 0.296 41.120 40.800 0.041 0.000 0.963 190 D HN 0.409 nan 8.370 nan 0.000 0.450 191 R N 0.533 121.072 120.500 0.065 0.000 2.696 191 R HA 0.136 4.476 4.340 0.000 0.000 0.355 191 R C 1.254 177.555 176.300 0.001 0.000 1.138 191 R CA -0.165 55.980 56.100 0.075 0.000 1.059 191 R CB 0.564 30.999 30.300 0.225 0.000 1.380 191 R HN 0.212 nan 8.270 nan 0.000 0.578 192 E N 1.775 121.980 120.200 0.009 0.000 2.110 192 E HA -0.210 4.140 4.350 0.000 0.000 0.193 192 E C 1.104 177.693 176.600 -0.018 0.000 0.988 192 E CA 1.845 58.253 56.400 0.014 0.000 0.804 192 E CB 0.282 30.047 29.700 0.108 0.000 0.745 192 E HN 0.361 nan 8.360 nan 0.000 0.458 193 D N 0.683 121.053 120.400 -0.050 0.000 2.104 193 D HA -0.241 4.399 4.640 0.000 0.000 0.194 193 D C 1.530 177.726 176.300 -0.173 0.000 0.994 193 D CA 1.345 55.264 54.000 -0.136 0.000 0.830 193 D CB -0.712 39.772 40.800 -0.526 0.000 0.959 193 D HN 0.357 nan 8.370 nan 0.000 0.452 194 E N 0.133 120.200 120.200 -0.222 0.000 2.153 194 E HA -0.064 4.286 4.350 0.000 0.000 0.194 194 E C 2.349 178.517 176.600 -0.719 0.000 0.988 194 E CA 0.187 56.407 56.400 -0.300 0.000 0.811 194 E CB -0.099 29.549 29.700 -0.088 0.000 0.746 194 E HN 0.293 nan 8.360 nan 0.000 0.466 195 L N 0.803 121.515 121.223 -0.853 0.000 2.093 195 L HA -0.152 4.188 4.340 0.000 0.000 0.208 195 L C 2.039 178.677 176.870 -0.387 0.000 1.085 195 L CA 0.692 54.998 54.840 -0.890 0.000 0.755 195 L CB 0.029 41.801 42.059 -0.477 0.000 0.904 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 I N -0.486 119.955 120.570 -0.215 0.000 2.716 196 I HA -0.201 3.969 4.170 0.000 0.000 0.259 196 I C 2.460 178.533 176.117 -0.073 0.000 1.172 196 I CA 0.772 62.019 61.300 -0.088 0.000 1.478 196 I CB -0.715 37.280 38.000 -0.008 0.000 1.104 196 I HN 0.180 nan 8.210 nan 0.000 0.439 197 I N 1.372 121.879 120.570 -0.105 0.000 2.226 197 I HA -0.221 3.949 4.170 0.000 0.000 0.245 197 I C 2.782 178.869 176.117 -0.050 0.000 1.100 197 I CA 1.438 62.703 61.300 -0.058 0.000 1.374 197 I CB -1.359 36.606 38.000 -0.058 0.000 1.057 197 I HN 0.101 nan 8.210 nan 0.000 0.413 198 A N 0.823 123.578 122.820 -0.109 0.000 1.877 198 A HA -0.187 4.133 4.320 0.000 0.000 0.216 198 A C 2.428 180.010 177.584 -0.004 0.000 1.186 198 A CA 1.292 53.311 52.037 -0.030 0.000 0.620 198 A CB -0.880 18.094 19.000 -0.043 0.000 0.822 198 A HN 0.401 nan 8.150 nan 0.000 0.443 199 L N -0.831 120.372 121.223 -0.033 0.000 2.056 199 L HA -0.150 4.190 4.340 0.000 0.000 0.207 199 L C 2.870 179.744 176.870 0.007 0.000 1.078 199 L CA 1.594 56.432 54.840 -0.003 0.000 0.749 199 L CB -0.641 41.412 42.059 -0.010 0.000 0.901 199 L HN 0.446 nan 8.230 nan 0.000 0.433 200 A N 0.193 123.015 122.820 0.004 0.000 1.902 200 A HA -0.235 4.085 4.320 0.000 0.000 0.217 200 A C 1.857 179.452 177.584 0.018 0.000 1.181 200 A CA 1.871 53.917 52.037 0.015 0.000 0.623 200 A CB -0.589 18.425 19.000 0.024 0.000 0.818 200 A HN 0.522 nan 8.150 nan 0.000 0.443 201 N N -0.049 118.663 118.700 0.019 0.000 2.188 201 N HA -0.099 4.641 4.740 0.000 0.000 0.184 201 N C 1.554 177.078 175.510 0.024 0.000 1.018 201 N CA 1.337 54.402 53.050 0.024 0.000 0.858 201 N CB -0.318 38.187 38.487 0.030 0.000 0.989 201 N HN 0.547 nan 8.380 nan 0.000 0.426 202 K N 0.420 120.836 120.400 0.026 0.000 2.211 202 K HA 0.084 4.404 4.320 0.000 0.000 0.203 202 K C 1.703 178.312 176.600 0.016 0.000 1.050 202 K CA 0.498 56.800 56.287 0.025 0.000 0.945 202 K CB 0.034 32.553 32.500 0.032 0.000 0.732 202 K HN 0.153 nan 8.250 nan 0.000 0.451 203 L N -0.709 120.521 121.223 0.012 0.000 2.418 203 L HA 0.059 4.399 4.340 0.000 0.000 0.218 203 L C 1.039 177.909 176.870 0.001 0.000 1.125 203 L CA 0.519 55.361 54.840 0.003 0.000 0.835 203 L CB 0.085 42.143 42.059 -0.001 0.000 0.953 203 L HN 0.414 nan 8.230 nan 0.000 0.454 204 G N 0.079 108.883 108.800 0.007 0.000 2.142 204 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 204 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 204 G C 0.203 175.109 174.900 0.008 0.000 1.015 204 G CA 0.387 45.491 45.100 0.007 0.000 0.716 204 G HN 0.296 nan 8.290 nan 0.000 0.508 205 T N -1.033 113.529 114.554 0.013 0.000 2.598 205 T HA 0.765 5.115 4.350 0.000 0.000 0.254 205 T C -0.216 174.505 174.700 0.035 0.000 0.889 205 T CA 0.677 62.789 62.100 0.020 0.000 1.091 205 T CB 1.288 70.162 68.868 0.010 0.000 1.437 205 T HN 0.912 nan 8.240 nan 0.000 0.542 206 Q N 0.361 120.193 119.800 0.053 0.000 2.495 206 Q HA 0.551 4.891 4.340 0.000 0.000 0.287 206 Q C -1.018 175.031 176.000 0.081 0.000 1.078 206 Q CA -1.031 54.811 55.803 0.065 0.000 0.793 206 Q CB 1.910 30.695 28.738 0.079 0.000 1.459 206 Q HN 0.619 nan 8.270 nan 0.000 0.422 207 M N 3.544 123.190 119.600 0.076 0.000 2.151 207 M HA 0.218 4.698 4.480 0.000 0.000 0.349 207 M C -0.188 176.184 176.300 0.121 0.000 1.284 207 M CA -0.168 55.188 55.300 0.092 0.000 1.173 207 M CB 0.422 33.062 32.600 0.068 0.000 1.469 207 M HN 1.032 nan 8.290 nan 0.000 0.439 208 I N 3.424 124.091 120.570 0.162 0.000 2.286 208 I HA -0.172 3.998 4.170 0.000 0.000 0.248 208 I C -0.015 176.234 176.117 0.220 0.000 1.115 208 I CA 1.310 62.719 61.300 0.182 0.000 1.392 208 I CB 0.165 38.300 38.000 0.225 0.000 1.065 208 I HN 0.768 nan 8.210 nan 0.000 0.418 209 H N -1.586 117.534 119.070 0.083 0.000 3.046 209 H HA 0.265 4.821 4.556 0.000 0.000 0.363 209 H C -1.531 173.861 175.328 0.107 0.000 1.203 209 H CA -0.922 55.172 56.048 0.077 0.000 1.169 209 H CB 1.359 31.137 29.762 0.027 0.000 1.851 209 H HN -0.033 nan 8.280 nan 0.000 0.546 210 F N 5.306 124.869 119.950 -0.646 0.000 2.361 210 F HA 0.504 5.031 4.527 -0.000 0.000 0.364 210 F C -1.129 174.316 175.800 -0.593 0.000 1.120 210 F CA -0.572 57.159 58.000 -0.448 0.000 1.102 210 F CB 0.459 39.278 39.000 -0.303 0.000 1.183 210 F HN 0.293 nan 8.300 nan 0.000 0.476 211 V N 9.014 128.523 119.914 -0.675 0.000 2.432 211 V HA 0.291 4.412 4.120 0.000 0.000 0.271 211 V C -1.835 173.835 176.094 -0.707 0.000 1.046 211 V CA -1.595 60.408 62.300 -0.495 0.000 0.945 211 V CB 0.743 32.421 31.823 -0.242 0.000 0.992 211 V HN 0.609 nan 8.190 nan 0.000 0.471 212 P HA 0.196 nan 4.420 nan 0.000 0.274 212 P C -0.604 176.569 177.300 -0.211 0.000 1.231 212 P CA -0.669 62.251 63.100 -0.300 0.000 0.790 212 P CB 1.005 32.660 31.700 -0.074 0.000 0.951 213 R N 2.029 122.447 120.500 -0.136 0.000 2.267 213 R HA 0.244 4.584 4.340 0.000 0.000 0.319 213 R C -0.413 175.862 176.300 -0.042 0.000 1.067 213 R CA 0.096 56.149 56.100 -0.078 0.000 0.936 213 R CB 0.030 30.299 30.300 -0.052 0.000 1.006 213 R HN 0.445 nan 8.270 nan 0.000 0.452 214 D N 2.216 122.598 120.400 -0.030 0.000 2.879 214 D HA 0.136 4.776 4.640 0.000 0.000 0.236 214 D C 0.068 176.369 176.300 0.002 0.000 1.171 214 D CA -0.516 53.478 54.000 -0.010 0.000 0.868 214 D CB 1.467 42.259 40.800 -0.013 0.000 1.598 214 D HN 0.560 nan 8.370 nan 0.000 0.497 215 N N 1.356 120.060 118.700 0.005 0.000 2.364 215 N HA -0.120 4.620 4.740 0.000 0.000 0.183 215 N C 1.702 177.216 175.510 0.006 0.000 1.022 215 N CA 0.435 53.487 53.050 0.003 0.000 0.883 215 N CB 0.567 39.059 38.487 0.007 0.000 0.965 215 N HN 0.207 nan 8.380 nan 0.000 0.438 216 V N 1.251 121.184 119.914 0.031 0.000 2.594 216 V HA -0.159 3.961 4.120 0.000 0.000 0.253 216 V C 2.157 178.255 176.094 0.006 0.000 1.069 216 V CA 1.123 63.460 62.300 0.063 0.000 1.082 216 V CB -0.175 31.715 31.823 0.112 0.000 0.680 216 V HN 0.022 nan 8.190 nan 0.000 0.469 217 V N -0.365 119.553 119.914 0.006 0.000 2.358 217 V HA -0.247 3.873 4.120 0.000 0.000 0.246 217 V C 2.474 178.518 176.094 -0.084 0.000 1.047 217 V CA 2.144 64.433 62.300 -0.019 0.000 1.035 217 V CB -0.662 31.173 31.823 0.020 0.000 0.658 217 V HN 0.518 nan 8.190 nan 0.000 0.452 218 Q N -0.153 119.603 119.800 -0.073 0.000 2.123 218 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 218 Q C 2.349 178.262 176.000 -0.146 0.000 0.966 218 Q CA 1.295 57.044 55.803 -0.089 0.000 0.845 218 Q CB -0.324 28.381 28.738 -0.055 0.000 0.907 218 Q HN 0.533 nan 8.270 nan 0.000 0.439 219 R N -0.380 120.016 120.500 -0.173 0.000 2.189 219 R HA 0.088 4.428 4.340 0.000 0.000 0.218 219 R C 1.882 177.764 176.300 -0.696 0.000 1.074 219 R CA 0.890 56.821 56.100 -0.282 0.000 0.991 219 R CB -0.130 30.088 30.300 -0.136 0.000 0.883 219 R HN 0.184 nan 8.270 nan 0.000 0.457 220 A N 1.177 123.587 122.820 -0.683 0.000 1.970 220 A HA -0.086 4.234 4.320 0.000 0.000 0.216 220 A C 1.713 179.063 177.584 -0.390 0.000 1.170 220 A CA 0.796 52.364 52.037 -0.781 0.000 0.645 220 A CB -0.012 18.773 19.000 -0.359 0.000 0.816 220 A HN 0.227 nan 8.150 nan 0.000 0.447 221 E N 0.015 120.062 120.200 -0.255 0.000 2.285 221 E HA -0.067 4.283 4.350 0.000 0.000 0.194 221 E C 1.686 178.208 176.600 -0.130 0.000 0.997 221 E CA 1.027 57.333 56.400 -0.157 0.000 0.845 221 E CB -0.234 29.397 29.700 -0.115 0.000 0.782 221 E HN 0.904 nan 8.360 nan 0.000 0.491 222 I N -1.986 118.494 120.570 -0.150 0.000 3.428 222 I HA 0.015 4.185 4.170 0.000 0.000 0.286 222 I C 1.565 177.635 176.117 -0.079 0.000 1.287 222 I CA 0.590 61.831 61.300 -0.098 0.000 1.396 222 I CB 0.040 37.989 38.000 -0.085 0.000 1.062 222 I HN -0.151 nan 8.210 nan 0.000 0.471 223 R N 1.376 121.810 120.500 -0.109 0.000 2.509 223 R HA 0.323 4.663 4.340 0.000 0.000 0.300 223 R C -0.087 176.212 176.300 -0.002 0.000 0.985 223 R CA -0.374 55.700 56.100 -0.044 0.000 1.092 223 R CB 0.307 30.592 30.300 -0.025 0.000 1.237 223 R HN 0.226 nan 8.270 nan 0.000 0.546 224 R N 0.722 121.206 120.500 -0.026 0.000 3.322 224 R HA -0.188 4.152 4.340 0.000 0.000 0.253 224 R C -0.659 175.663 176.300 0.036 0.000 0.987 224 R CA 0.815 56.916 56.100 0.002 0.000 0.666 224 R CB -1.357 28.968 30.300 0.041 0.000 1.072 224 R HN 0.234 nan 8.270 nan 0.000 0.447 225 M N -0.886 118.699 119.600 -0.024 0.000 2.593 225 M HA 0.263 4.743 4.480 0.000 0.000 0.290 225 M C 0.471 176.703 176.300 -0.112 0.000 1.244 225 M CA -0.866 54.417 55.300 -0.029 0.000 0.857 225 M CB 2.422 35.053 32.600 0.052 0.000 1.738 225 M HN 0.153 nan 8.290 nan 0.000 0.461 226 T N -1.092 113.367 114.554 -0.158 0.000 2.913 226 T HA 0.244 4.594 4.350 0.000 0.000 0.297 226 T C 1.071 175.699 174.700 -0.120 0.000 1.029 226 T CA -0.878 61.103 62.100 -0.199 0.000 1.104 226 T CB 0.834 69.529 68.868 -0.289 0.000 0.964 226 T HN 0.416 nan 8.240 nan 0.000 0.532 227 V N 2.652 122.523 119.914 -0.071 0.000 2.380 227 V HA -0.176 3.944 4.120 0.000 0.000 0.251 227 V C 2.568 178.686 176.094 0.040 0.000 1.063 227 V CA 1.446 63.788 62.300 0.071 0.000 1.055 227 V CB -0.868 31.052 31.823 0.162 0.000 0.657 227 V HN 0.825 nan 8.190 nan 0.000 0.455 228 I N -0.035 120.500 120.570 -0.059 0.000 2.264 228 I HA -0.250 3.920 4.170 0.000 0.000 0.248 228 I C 2.497 178.528 176.117 -0.144 0.000 1.111 228 I CA 2.038 63.294 61.300 -0.073 0.000 1.382 228 I CB -0.886 37.054 38.000 -0.100 0.000 1.060 228 I HN 0.549 nan 8.210 nan 0.000 0.418 229 E N -0.031 119.984 120.200 -0.309 0.000 2.060 229 E HA -0.223 4.127 4.350 0.000 0.000 0.189 229 E C 2.423 178.970 176.600 -0.087 0.000 0.974 229 E CA 0.488 56.679 56.400 -0.348 0.000 0.808 229 E CB -0.207 29.082 29.700 -0.685 0.000 0.768 229 E HN 0.424 nan 8.360 nan 0.000 0.453 230 Y N 0.805 121.023 120.300 -0.137 0.000 2.145 230 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 230 Y C 0.530 176.404 175.900 -0.043 0.000 1.145 230 Y CA 1.670 59.727 58.100 -0.071 0.000 1.148 230 Y CB 0.483 38.907 38.460 -0.060 0.000 0.981 230 Y HN -0.064 nan 8.280 nan 0.000 0.507 231 D N -1.033 119.294 120.400 -0.122 0.000 2.429 231 D HA 0.234 4.874 4.640 0.000 0.000 0.255 231 D C -2.366 173.906 176.300 -0.046 0.000 1.257 231 D CA -2.168 51.721 54.000 -0.184 0.000 0.890 231 D CB 1.209 41.914 40.800 -0.157 0.000 1.267 231 D HN 0.012 nan 8.370 nan 0.000 0.521 232 P HA -0.081 nan 4.420 nan 0.000 0.220 232 P C 1.150 178.451 177.300 0.001 0.000 1.148 232 P CA 0.734 63.830 63.100 -0.006 0.000 0.803 232 P CB 0.446 32.146 31.700 -0.000 0.000 0.782 233 K N -0.612 119.779 120.400 -0.016 0.000 2.365 233 K HA 0.168 4.488 4.320 0.000 0.000 0.197 233 K C 1.152 177.752 176.600 -0.001 0.000 1.042 233 K CA 0.152 56.433 56.287 -0.010 0.000 0.987 233 K CB -0.722 31.765 32.500 -0.021 0.000 0.779 233 K HN 0.084 nan 8.250 nan 0.000 0.484 234 A N 1.820 124.643 122.820 0.005 0.000 2.492 234 A HA -0.015 4.305 4.320 0.000 0.000 0.236 234 A C 1.468 179.063 177.584 0.019 0.000 1.078 234 A CA 0.066 52.114 52.037 0.019 0.000 0.773 234 A CB 0.305 19.332 19.000 0.046 0.000 1.023 234 A HN 0.058 nan 8.150 nan 0.000 0.504 235 K N -0.108 120.300 120.400 0.013 0.000 2.032 235 K HA -0.160 4.160 4.320 0.000 0.000 0.209 235 K C 2.006 178.594 176.600 -0.020 0.000 1.048 235 K CA 2.231 58.519 56.287 0.001 0.000 0.927 235 K CB -0.125 32.376 32.500 0.001 0.000 0.712 235 K HN 0.718 nan 8.250 nan 0.000 0.441 236 Q N -0.640 119.143 119.800 -0.027 0.000 2.224 236 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 236 Q C 1.983 177.949 176.000 -0.056 0.000 0.970 236 Q CA 1.353 57.093 55.803 -0.106 0.000 0.865 236 Q CB -0.127 28.579 28.738 -0.053 0.000 0.922 236 Q HN 0.420 nan 8.270 nan 0.000 0.445 237 A N 1.144 124.009 122.820 0.075 0.000 1.902 237 A HA -0.174 4.146 4.320 0.000 0.000 0.217 237 A C 1.707 179.340 177.584 0.081 0.000 1.181 237 A CA 1.560 53.681 52.037 0.140 0.000 0.623 237 A CB -0.274 18.778 19.000 0.086 0.000 0.818 237 A HN 0.227 nan 8.150 nan 0.000 0.443 238 D N -0.607 119.807 120.400 0.023 0.000 2.317 238 D HA -0.061 4.579 4.640 0.000 0.000 0.211 238 D C 1.676 177.963 176.300 -0.023 0.000 0.966 238 D CA 0.523 54.526 54.000 0.006 0.000 0.876 238 D CB -0.037 40.766 40.800 0.005 0.000 0.927 238 D HN 0.449 nan 8.370 nan 0.000 0.519 239 E N 0.014 120.176 120.200 -0.064 0.000 2.072 239 E HA -0.126 4.224 4.350 0.000 0.000 0.190 239 E C 1.822 178.324 176.600 -0.164 0.000 0.982 239 E CA 0.645 56.996 56.400 -0.080 0.000 0.803 239 E CB -0.218 29.377 29.700 -0.176 0.000 0.755 239 E HN 0.442 nan 8.360 nan 0.000 0.453 240 Y N 0.609 120.879 120.300 -0.050 0.000 2.395 240 Y HA -0.019 4.531 4.550 -0.000 0.000 0.293 240 Y C 2.501 178.311 175.900 -0.151 0.000 1.123 240 Y CA 0.586 58.620 58.100 -0.109 0.000 1.227 240 Y CB -0.190 38.217 38.460 -0.088 0.000 1.012 240 Y HN -0.084 nan 8.280 nan 0.000 0.552 241 R N 0.203 120.723 120.500 0.033 0.000 2.075 241 R HA -0.083 4.257 4.340 0.000 0.000 0.232 241 R C 2.438 178.685 176.300 -0.088 0.000 1.126 241 R CA 1.248 57.336 56.100 -0.021 0.000 0.963 241 R CB -0.581 29.718 30.300 -0.003 0.000 0.858 241 R HN 0.276 nan 8.270 nan 0.000 0.435 242 A N 0.363 123.094 122.820 -0.147 0.000 1.902 242 A HA -0.142 4.178 4.320 0.000 0.000 0.217 242 A C 1.976 179.340 177.584 -0.367 0.000 1.181 242 A CA 1.344 53.246 52.037 -0.225 0.000 0.623 242 A CB -0.608 18.254 19.000 -0.231 0.000 0.818 242 A HN 0.328 nan 8.150 nan 0.000 0.443 243 L N -0.295 120.603 121.223 -0.541 0.000 2.056 243 L HA 0.022 4.362 4.340 0.000 0.000 0.207 243 L C 2.572 179.307 176.870 -0.225 0.000 1.078 243 L CA 2.152 56.739 54.840 -0.422 0.000 0.749 243 L CB -0.820 41.072 42.059 -0.278 0.000 0.901 243 L HN 0.311 nan 8.230 nan 0.000 0.433 244 A N -0.394 122.317 122.820 -0.182 0.000 1.902 244 A HA -0.178 4.142 4.320 0.000 0.000 0.217 244 A C 2.328 179.835 177.584 -0.128 0.000 1.181 244 A CA 1.453 53.387 52.037 -0.172 0.000 0.623 244 A CB -0.513 18.406 19.000 -0.136 0.000 0.818 244 A HN 0.426 nan 8.150 nan 0.000 0.443 245 R N 0.071 120.516 120.500 -0.092 0.000 2.081 245 R HA -0.074 4.266 4.340 0.000 0.000 0.235 245 R C 1.984 178.270 176.300 -0.023 0.000 1.131 245 R CA 1.714 57.789 56.100 -0.041 0.000 0.960 245 R CB -0.671 29.610 30.300 -0.032 0.000 0.856 245 R HN 0.615 nan 8.270 nan 0.000 0.436 246 K N 0.134 120.505 120.400 -0.049 0.000 2.147 246 K HA -0.057 4.263 4.320 0.000 0.000 0.205 246 K C 2.095 178.701 176.600 0.010 0.000 1.049 246 K CA 1.015 57.297 56.287 -0.009 0.000 0.936 246 K CB -0.089 32.402 32.500 -0.015 0.000 0.722 246 K HN -0.063 nan 8.250 nan 0.000 0.446 247 V N 0.739 120.615 119.914 -0.063 0.000 2.307 247 V HA -0.214 3.906 4.120 0.000 0.000 0.245 247 V C 2.169 178.315 176.094 0.086 0.000 1.045 247 V CA 1.464 63.717 62.300 -0.077 0.000 1.024 247 V CB -0.219 31.458 31.823 -0.244 0.000 0.651 247 V HN 0.078 nan 8.190 nan 0.000 0.449 248 V N 0.389 120.352 119.914 0.081 0.000 2.407 248 V HA -0.228 3.892 4.120 0.000 0.000 0.248 248 V C 1.842 178.047 176.094 0.186 0.000 1.055 248 V CA 2.092 64.525 62.300 0.223 0.000 1.049 248 V CB -0.630 31.298 31.823 0.174 0.000 0.662 248 V HN 0.593 nan 8.190 nan 0.000 0.455 249 D N -0.758 119.715 120.400 0.121 0.000 2.339 249 D HA 0.055 4.695 4.640 0.000 0.000 0.217 249 D C 0.719 177.087 176.300 0.113 0.000 1.050 249 D CA 0.051 54.113 54.000 0.103 0.000 0.856 249 D CB -0.360 40.483 40.800 0.073 0.000 0.922 249 D HN 0.370 nan 8.370 nan 0.000 0.518 250 N N 1.420 120.209 118.700 0.149 0.000 2.497 250 N HA -0.013 4.727 4.740 0.000 0.000 0.268 250 N C 0.844 176.441 175.510 0.145 0.000 1.171 250 N CA 0.292 53.442 53.050 0.167 0.000 0.948 250 N CB 0.644 39.289 38.487 0.262 0.000 1.069 250 N HN -0.258 nan 8.380 nan 0.000 0.460 251 K N 2.510 122.975 120.400 0.109 0.000 2.464 251 K HA 0.159 4.479 4.320 0.000 0.000 0.206 251 K C -0.013 176.626 176.600 0.066 0.000 1.186 251 K CA -0.116 56.219 56.287 0.080 0.000 0.990 251 K CB 0.352 32.889 32.500 0.062 0.000 1.003 251 K HN 0.479 nan 8.250 nan 0.000 0.562 252 L N 2.958 124.225 121.223 0.073 0.000 2.454 252 L HA 0.211 4.551 4.340 0.000 0.000 0.284 252 L C -0.880 176.010 176.870 0.034 0.000 1.139 252 L CA 0.033 54.905 54.840 0.053 0.000 0.911 252 L CB -0.074 42.022 42.059 0.061 0.000 1.262 252 L HN -0.045 nan 8.230 nan 0.000 0.453 253 L N 6.377 127.608 121.223 0.013 0.000 2.388 253 L HA 0.406 4.746 4.340 0.000 0.000 0.267 253 L C -0.087 176.772 176.870 -0.019 0.000 0.995 253 L CA -0.662 54.167 54.840 -0.018 0.000 0.864 253 L CB 1.604 43.657 42.059 -0.010 0.000 1.216 253 L HN 0.289 nan 8.230 nan 0.000 0.430 254 V N 0.222 120.118 119.914 -0.030 0.000 3.096 254 V HA 0.588 4.708 4.120 0.000 0.000 0.319 254 V C -0.002 176.073 176.094 -0.031 0.000 1.082 254 V CA -0.757 61.529 62.300 -0.023 0.000 1.022 254 V CB 2.397 34.210 31.823 -0.016 0.000 1.103 254 V HN 0.494 nan 8.190 nan 0.000 0.455 255 I N 4.057 124.612 120.570 -0.024 0.000 2.337 255 I HA 0.392 4.562 4.170 0.000 0.000 0.285 255 I C -1.968 174.133 176.117 -0.028 0.000 1.041 255 I CA -1.715 59.568 61.300 -0.028 0.000 1.199 255 I CB 1.636 39.623 38.000 -0.022 0.000 1.370 255 I HN 0.641 nan 8.210 nan 0.000 0.470 256 P HA 0.122 nan 4.420 nan 0.000 0.275 256 P C -1.074 176.210 177.300 -0.026 0.000 1.266 256 P CA -0.421 62.662 63.100 -0.029 0.000 0.793 256 P CB 0.763 32.441 31.700 -0.037 0.000 1.074 257 N N 0.840 119.529 118.700 -0.019 0.000 2.776 257 N HA 0.231 4.971 4.740 0.000 0.000 0.245 257 N C -2.438 173.064 175.510 -0.013 0.000 1.121 257 N CA -1.270 51.770 53.050 -0.015 0.000 0.852 257 N CB 0.707 39.189 38.487 -0.007 0.000 1.142 257 N HN 0.321 nan 8.380 nan 0.000 0.514 258 P HA 0.069 nan 4.420 nan 0.000 0.265 258 P C 0.596 177.895 177.300 -0.002 0.000 1.193 258 P CA -0.079 63.011 63.100 -0.016 0.000 0.765 258 P CB 0.914 32.596 31.700 -0.031 0.000 0.823 259 I N 0.381 120.957 120.570 0.009 0.000 3.244 259 I HA 0.493 4.663 4.170 0.000 0.000 0.314 259 I C 0.740 176.875 176.117 0.030 0.000 1.043 259 I CA -0.794 60.519 61.300 0.021 0.000 1.099 259 I CB 0.658 38.675 38.000 0.029 0.000 1.449 259 I HN 0.294 nan 8.210 nan 0.000 0.625 260 T N -0.522 114.053 114.554 0.034 0.000 2.862 260 T HA 0.269 4.619 4.350 0.000 0.000 0.276 260 T C 0.624 175.357 174.700 0.055 0.000 0.974 260 T CA -0.665 61.459 62.100 0.041 0.000 0.966 260 T CB 1.359 70.244 68.868 0.030 0.000 1.072 260 T HN 0.757 nan 8.240 nan 0.000 0.538 261 M N 0.617 120.251 119.600 0.057 0.000 2.175 261 M HA 0.021 4.501 4.480 0.000 0.000 0.264 261 M C 1.243 177.564 176.300 0.035 0.000 1.063 261 M CA 1.570 56.902 55.300 0.053 0.000 1.119 261 M CB -1.313 31.308 32.600 0.036 0.000 1.377 261 M HN 0.695 nan 8.290 nan 0.000 0.415 262 D N 0.086 120.503 120.400 0.028 0.000 2.144 262 D HA -0.139 4.501 4.640 0.000 0.000 0.200 262 D C 1.844 178.163 176.300 0.031 0.000 0.978 262 D CA 1.289 55.303 54.000 0.024 0.000 0.833 262 D CB -0.220 40.591 40.800 0.018 0.000 0.961 262 D HN 0.555 nan 8.370 nan 0.000 0.470 263 E N -0.077 120.145 120.200 0.036 0.000 2.204 263 E HA -0.049 4.301 4.350 0.000 0.000 0.194 263 E C 2.129 178.761 176.600 0.055 0.000 0.989 263 E CA 0.233 56.659 56.400 0.043 0.000 0.824 263 E CB 0.045 29.769 29.700 0.040 0.000 0.756 263 E HN 0.280 nan 8.360 nan 0.000 0.477 264 L N 0.806 122.063 121.223 0.057 0.000 2.156 264 L HA -0.142 4.198 4.340 0.000 0.000 0.208 264 L C 2.154 179.060 176.870 0.061 0.000 1.095 264 L CA 0.990 55.869 54.840 0.066 0.000 0.770 264 L CB -0.083 42.023 42.059 0.078 0.000 0.914 264 L HN 0.122 nan 8.230 nan 0.000 0.439 265 E N -0.005 120.223 120.200 0.046 0.000 2.076 265 E HA -0.212 4.138 4.350 0.000 0.000 0.190 265 E C 1.778 178.407 176.600 0.047 0.000 0.979 265 E CA 1.211 57.634 56.400 0.038 0.000 0.807 265 E CB 0.047 29.760 29.700 0.022 0.000 0.761 265 E HN 0.572 nan 8.360 nan 0.000 0.454 266 E N 0.778 121.006 120.200 0.047 0.000 2.482 266 E HA -0.105 4.245 4.350 0.000 0.000 0.196 266 E C 1.879 178.526 176.600 0.079 0.000 1.047 266 E CA 0.247 56.675 56.400 0.046 0.000 0.869 266 E CB 0.100 29.819 29.700 0.032 0.000 0.836 266 E HN 0.114 nan 8.360 nan 0.000 0.520 267 L N 0.474 121.763 121.223 0.110 0.000 2.095 267 L HA 0.009 4.349 4.340 0.000 0.000 0.204 267 L C 2.031 179.051 176.870 0.250 0.000 1.080 267 L CA 1.076 56.029 54.840 0.188 0.000 0.759 267 L CB -0.202 41.937 42.059 0.134 0.000 0.914 267 L HN 0.138 nan 8.230 nan 0.000 0.439 268 L N -1.466 119.850 121.223 0.154 0.000 2.240 268 L HA -0.057 4.283 4.340 0.000 0.000 0.211 268 L C 2.315 179.259 176.870 0.123 0.000 1.106 268 L CA 1.348 56.276 54.840 0.146 0.000 0.793 268 L CB -0.488 41.624 42.059 0.088 0.000 0.927 268 L HN 0.227 nan 8.230 nan 0.000 0.446 269 M N -1.336 118.312 119.600 0.080 0.000 2.156 269 M HA -0.203 4.277 4.480 0.000 0.000 0.264 269 M C 2.177 178.474 176.300 -0.005 0.000 1.067 269 M CA 1.431 56.751 55.300 0.034 0.000 1.131 269 M CB -0.309 32.300 32.600 0.015 0.000 1.368 269 M HN 0.226 nan 8.290 nan 0.000 0.416 270 E N -0.014 120.170 120.200 -0.027 0.000 2.204 270 E HA -0.167 4.183 4.350 0.000 0.000 0.195 270 E C 0.670 176.978 176.600 -0.488 0.000 0.990 270 E CA 1.084 57.344 56.400 -0.234 0.000 0.821 270 E CB 0.184 29.740 29.700 -0.239 0.000 0.750 270 E HN 0.440 nan 8.360 nan 0.000 0.477 271 F N -1.092 118.862 119.950 0.007 0.000 2.668 271 F HA 0.321 4.848 4.527 -0.000 0.000 0.301 271 F C 1.152 176.956 175.800 0.007 0.000 1.106 271 F CA 0.308 58.312 58.000 0.006 0.000 1.289 271 F CB 1.460 40.466 39.000 0.010 0.000 1.006 271 F HN 0.074 nan 8.300 nan 0.000 0.535 272 G N 0.494 109.349 108.800 0.092 0.000 2.143 272 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 272 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 272 G C 0.964 175.906 174.900 0.070 0.000 0.991 272 G CA 0.613 45.749 45.100 0.060 0.000 0.689 272 G HN 0.248 nan 8.290 nan 0.000 0.522 273 I N -0.732 119.892 120.570 0.089 0.000 2.494 273 I HA 0.310 4.480 4.170 0.000 0.000 0.250 273 I C 1.616 177.762 176.117 0.047 0.000 1.112 273 I CA 1.027 62.368 61.300 0.069 0.000 1.438 273 I CB -0.641 37.406 38.000 0.077 0.000 1.111 273 I HN 0.476 nan 8.210 nan 0.000 0.431 274 M N 2.073 121.702 119.600 0.047 0.000 2.456 274 M HA 0.286 4.766 4.480 0.000 0.000 0.324 274 M C -0.241 176.072 176.300 0.022 0.000 1.124 274 M CA -0.617 54.701 55.300 0.031 0.000 0.959 274 M CB 2.116 34.734 32.600 0.031 0.000 1.692 274 M HN 0.088 nan 8.290 nan 0.000 0.444 275 E N 3.078 123.286 120.200 0.013 0.000 2.314 275 E HA 0.208 4.558 4.350 0.000 0.000 0.262 275 E C -0.841 175.761 176.600 0.003 0.000 1.093 275 E CA -0.677 55.726 56.400 0.006 0.000 0.908 275 E CB 1.485 31.187 29.700 0.003 0.000 1.091 275 E HN 0.573 nan 8.360 nan 0.000 0.425 276 V N 1.639 121.551 119.914 -0.002 0.000 2.599 276 V HA -0.059 4.061 4.120 0.000 0.000 0.300 276 V C 0.236 176.328 176.094 -0.003 0.000 1.034 276 V CA 0.406 62.703 62.300 -0.005 0.000 1.115 276 V CB -0.082 31.734 31.823 -0.011 0.000 0.934 276 V HN 0.789 nan 8.190 nan 0.000 0.485 277 E N 4.572 124.770 120.200 -0.002 0.000 2.231 277 E HA 0.496 4.846 4.350 0.000 0.000 0.277 277 E C -1.162 175.436 176.600 -0.003 0.000 0.999 277 E CA -0.900 55.499 56.400 -0.002 0.000 0.827 277 E CB 1.900 31.599 29.700 -0.001 0.000 1.101 277 E HN 0.633 nan 8.360 nan 0.000 0.393 278 D N 1.736 122.134 120.400 -0.003 0.000 2.375 278 D HA 0.133 4.773 4.640 0.000 0.000 0.247 278 D C -0.011 176.287 176.300 -0.003 0.000 1.061 278 D CA -0.577 53.420 54.000 -0.004 0.000 0.834 278 D CB 1.850 42.648 40.800 -0.004 0.000 1.247 278 D HN 0.435 nan 8.370 nan 0.000 0.489 279 E N 0.866 121.064 120.200 -0.003 0.000 2.150 279 E HA -0.102 4.248 4.350 0.000 0.000 0.193 279 E C 1.695 178.294 176.600 -0.002 0.000 0.985 279 E CA 0.751 57.149 56.400 -0.002 0.000 0.814 279 E CB -0.096 29.603 29.700 -0.002 0.000 0.752 279 E HN 0.397 nan 8.360 nan 0.000 0.466 280 S N 0.683 116.382 115.700 -0.003 0.000 2.348 280 S HA -0.121 4.349 4.470 0.000 0.000 0.221 280 S C 1.784 176.383 174.600 -0.002 0.000 1.033 280 S CA 1.305 59.503 58.200 -0.003 0.000 1.010 280 S CB -0.282 62.916 63.200 -0.003 0.000 0.891 280 S HN 0.442 nan 8.310 nan 0.000 0.442 281 I N 0.311 120.880 120.570 -0.003 0.000 3.749 281 I HA 0.355 4.525 4.170 0.000 0.000 0.314 281 I C -0.185 175.930 176.117 -0.003 0.000 1.267 281 I CA -0.362 60.937 61.300 -0.003 0.000 1.169 281 I CB -0.221 37.778 38.000 -0.003 0.000 1.009 281 I HN -0.056 nan 8.210 nan 0.000 0.444 282 V N 3.948 123.861 119.914 -0.003 0.000 2.409 282 V HA 0.329 4.449 4.120 0.000 0.000 0.270 282 V C 1.387 177.479 176.094 -0.003 0.000 1.019 282 V CA 1.164 63.462 62.300 -0.003 0.000 1.066 282 V CB -0.291 31.530 31.823 -0.003 0.000 1.021 282 V HN 0.826 nan 8.190 nan 0.000 0.476 283 G N 4.370 113.168 108.800 -0.003 0.000 2.184 283 G HA2 -0.157 3.803 3.960 0.000 0.000 0.206 283 G HA3 -0.157 3.803 3.960 0.000 0.000 0.206 283 G C 0.133 175.031 174.900 -0.002 0.000 0.995 283 G CA -0.494 44.604 45.100 -0.003 0.000 0.651 283 G HN 0.490 nan 8.290 nan 0.000 0.511 284 K N 2.095 122.493 120.400 -0.002 0.000 2.159 284 K HA 0.626 4.946 4.320 0.000 0.000 0.266 284 K C 1.100 177.698 176.600 -0.002 0.000 0.975 284 K CA 0.193 56.478 56.287 -0.002 0.000 0.865 284 K CB 1.334 33.833 32.500 -0.002 0.000 1.087 284 K HN 0.475 nan 8.250 nan 0.000 0.446 285 T N 0.000 114.553 114.554 -0.002 0.000 3.816 285 T HA 0.000 4.350 4.350 0.000 0.000 0.228 285 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 285 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658