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 1wbq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SEISRQEFQR RRQALVEQMQ PGSAALIFAA PEVTRSADSE YPYRQNSDFW DATA SEQUENCE YFTGFNEPEA VLVLIKSDDT HNHSVLFNRV RDLTAEIWFG RRLGQDAAPE DATA SEQUENCE KLGVDRALAF SEINQQLYQL LNGLDVVYHA QGEYAYADVI VNSALEKLRK DATA SEQUENCE GSRQNLTAPA TMIDWRPVVH EMRLFKSPEE IAVLRRAGEI TAMAHTRAME DATA SEQUENCE KCRPGMFEYH LEGEIHHEFN RHGARYPSYN TIVGSGENGC ILHYTENEXE DATA SEQUENCE MRDGDLVLID AGCEYKGYAG DITRTFPVNG KFTQAQREIY DIVLESLETS DATA SEQUENCE LRLYRPGTSI LEVTGEVVRI MVSGLVKLGI LKGDVDELIA QNAHRPFFMH DATA SEQUENCE GLSHWLGLDV HDVGVYGQDR SRILEPGMVL TVEPGLYIAP DAEVPEQYRG DATA SEQUENCE IGIRIEDDIV ITETGNENLT ASVVKKPEEI EALMVAARK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.681 174.600 0.135 0.000 1.055 1 S CA 0.000 58.298 58.200 0.164 0.000 1.107 1 S CB 0.000 63.278 63.200 0.130 0.000 0.593 2 E N 0.474 120.707 120.200 0.055 0.000 2.433 2 E HA 0.520 4.872 4.350 0.002 0.000 0.278 2 E C -1.493 175.094 176.600 -0.023 0.000 0.976 2 E CA -0.798 55.618 56.400 0.027 0.000 0.793 2 E CB 1.033 30.759 29.700 0.043 0.000 1.311 2 E HN 0.470 nan 8.360 nan 0.000 0.460 3 I N 2.866 123.413 120.570 -0.039 0.000 2.325 3 I HA 0.125 4.297 4.170 0.002 0.000 0.291 3 I C 0.765 176.749 176.117 -0.222 0.000 1.019 3 I CA -0.135 61.034 61.300 -0.219 0.000 1.302 3 I CB 0.520 38.284 38.000 -0.393 0.000 1.401 3 I HN 0.486 nan 8.210 nan 0.000 0.485 4 S N 6.794 122.355 115.700 -0.231 0.000 2.614 4 S HA 0.323 4.794 4.470 0.002 0.000 0.265 4 S C 1.265 175.806 174.600 -0.098 0.000 1.303 4 S CA -0.504 57.625 58.200 -0.118 0.000 1.000 4 S CB 1.332 64.475 63.200 -0.094 0.000 0.935 4 S HN 0.580 nan 8.310 nan 0.000 0.551 5 R N 0.593 121.120 120.500 0.045 0.000 2.103 5 R HA -0.163 4.178 4.340 0.002 0.000 0.242 5 R C 2.393 178.721 176.300 0.045 0.000 1.142 5 R CA 2.074 58.244 56.100 0.117 0.000 0.960 5 R CB -0.567 29.766 30.300 0.055 0.000 0.858 5 R HN 0.699 nan 8.270 nan 0.000 0.439 6 Q N 0.210 119.995 119.800 -0.025 0.000 2.124 6 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 6 Q C 1.870 177.818 176.000 -0.087 0.000 0.977 6 Q CA 1.573 57.349 55.803 -0.045 0.000 0.850 6 Q CB -0.084 28.625 28.738 -0.048 0.000 0.901 6 Q HN 0.361 nan 8.270 nan 0.000 0.429 7 E N -0.241 119.854 120.200 -0.176 0.000 2.051 7 E HA -0.174 4.178 4.350 0.002 0.000 0.192 7 E C 1.234 177.656 176.600 -0.297 0.000 0.991 7 E CA 1.081 57.313 56.400 -0.278 0.000 0.799 7 E CB -0.154 29.290 29.700 -0.426 0.000 0.748 7 E HN 0.301 nan 8.360 nan 0.000 0.449 8 F N 0.704 120.547 119.950 -0.179 0.000 2.126 8 F HA -0.148 4.380 4.527 0.003 0.000 0.299 8 F C 2.561 178.277 175.800 -0.140 0.000 1.096 8 F CA 1.314 59.186 58.000 -0.213 0.000 1.255 8 F CB -0.805 38.065 39.000 -0.216 0.000 0.997 8 F HN 0.134 nan 8.300 nan 0.000 0.479 9 Q N 0.437 120.273 119.800 0.061 0.000 2.050 9 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 9 Q C 2.313 178.310 176.000 -0.006 0.000 0.980 9 Q CA 1.597 57.408 55.803 0.013 0.000 0.840 9 Q CB -0.228 28.507 28.738 -0.004 0.000 0.898 9 Q HN 0.254 nan 8.270 nan 0.000 0.424 10 R N -0.512 119.968 120.500 -0.034 0.000 2.091 10 R HA -0.125 4.217 4.340 0.002 0.000 0.238 10 R C 2.369 178.661 176.300 -0.013 0.000 1.136 10 R CA 1.652 57.731 56.100 -0.036 0.000 0.959 10 R CB -0.224 30.037 30.300 -0.064 0.000 0.856 10 R HN 0.210 nan 8.270 nan 0.000 0.437 11 R N 0.126 120.605 120.500 -0.034 0.000 2.073 11 R HA -0.063 4.278 4.340 0.002 0.000 0.234 11 R C 2.423 178.879 176.300 0.260 0.000 1.134 11 R CA 1.275 57.389 56.100 0.023 0.000 0.952 11 R CB -0.185 29.927 30.300 -0.313 0.000 0.850 11 R HN 0.205 nan 8.270 nan 0.000 0.433 12 R N 0.326 120.950 120.500 0.207 0.000 2.083 12 R HA -0.136 4.205 4.340 0.002 0.000 0.237 12 R C 2.288 178.569 176.300 -0.031 0.000 1.137 12 R CA 1.184 57.311 56.100 0.045 0.000 0.951 12 R CB -0.230 30.048 30.300 -0.036 0.000 0.851 12 R HN 0.242 nan 8.270 nan 0.000 0.434 13 Q N 0.134 119.929 119.800 -0.010 0.000 2.170 13 Q HA -0.052 4.289 4.340 0.002 0.000 0.203 13 Q C 2.071 178.064 176.000 -0.011 0.000 0.976 13 Q CA 1.569 57.358 55.803 -0.023 0.000 0.858 13 Q CB -0.243 28.485 28.738 -0.017 0.000 0.907 13 Q HN 0.351 nan 8.270 nan 0.000 0.433 14 A N 0.583 123.418 122.820 0.025 0.000 1.930 14 A HA -0.132 4.189 4.320 0.002 0.000 0.217 14 A C 2.088 179.693 177.584 0.035 0.000 1.175 14 A CA 1.071 53.130 52.037 0.038 0.000 0.627 14 A CB -0.482 18.560 19.000 0.070 0.000 0.815 14 A HN 0.323 nan 8.150 nan 0.000 0.443 15 L N -0.003 121.247 121.223 0.045 0.000 2.027 15 L HA -0.079 4.262 4.340 0.002 0.000 0.206 15 L C 2.373 179.158 176.870 -0.142 0.000 1.074 15 L CA 1.930 56.739 54.840 -0.051 0.000 0.745 15 L CB -0.701 41.252 42.059 -0.177 0.000 0.898 15 L HN 0.142 nan 8.230 nan 0.000 0.433 16 V N 0.072 119.901 119.914 -0.142 0.000 2.392 16 V HA -0.265 3.856 4.120 0.002 0.000 0.249 16 V C 2.712 178.755 176.094 -0.086 0.000 1.059 16 V CA 1.886 64.106 62.300 -0.134 0.000 1.051 16 V CB -0.820 30.939 31.823 -0.107 0.000 0.658 16 V HN 0.553 nan 8.190 nan 0.000 0.455 17 E N 0.284 120.451 120.200 -0.056 0.000 2.160 17 E HA -0.255 4.097 4.350 0.002 0.000 0.195 17 E C 2.143 178.724 176.600 -0.032 0.000 0.991 17 E CA 1.526 57.906 56.400 -0.035 0.000 0.810 17 E CB -0.060 29.627 29.700 -0.022 0.000 0.742 17 E HN 0.723 nan 8.360 nan 0.000 0.466 18 Q N -0.668 119.104 119.800 -0.046 0.000 2.425 18 Q HA 0.114 4.455 4.340 0.002 0.000 0.204 18 Q C 0.508 176.477 176.000 -0.051 0.000 0.933 18 Q CA -0.031 55.752 55.803 -0.034 0.000 0.939 18 Q CB 0.297 29.020 28.738 -0.025 0.000 1.044 18 Q HN 0.240 nan 8.270 nan 0.000 0.513 19 M N 1.054 120.588 119.600 -0.110 0.000 2.250 19 M HA 0.098 4.579 4.480 0.002 0.000 0.344 19 M C 0.041 176.389 176.300 0.080 0.000 1.150 19 M CA 0.011 55.249 55.300 -0.103 0.000 1.147 19 M CB 0.964 33.422 32.600 -0.236 0.000 1.498 19 M HN 0.012 nan 8.290 nan 0.000 0.461 20 Q N 3.180 123.119 119.800 0.231 0.000 2.421 20 Q HA 0.185 4.527 4.340 0.002 0.000 0.255 20 Q C -2.109 173.963 176.000 0.120 0.000 1.013 20 Q CA -1.510 54.388 55.803 0.159 0.000 0.895 20 Q CB 0.004 28.839 28.738 0.161 0.000 1.271 20 Q HN 0.311 nan 8.270 nan 0.000 0.460 21 P HA -0.038 nan 4.420 nan 0.000 0.269 21 P C 0.008 177.350 177.300 0.069 0.000 1.215 21 P CA 0.381 63.517 63.100 0.060 0.000 0.780 21 P CB 0.388 32.110 31.700 0.037 0.000 0.898 22 G N 0.623 109.464 108.800 0.068 0.000 2.298 22 G HA2 -0.082 3.880 3.960 0.002 0.000 0.287 22 G HA3 -0.082 3.880 3.960 0.002 0.000 0.287 22 G C 0.003 174.951 174.900 0.080 0.000 1.075 22 G CA 0.311 45.451 45.100 0.067 0.000 0.960 22 G HN 0.925 nan 8.290 nan 0.000 0.502 23 S N -1.523 114.240 115.700 0.105 0.000 2.618 23 S HA 0.988 5.459 4.470 0.002 0.000 0.277 23 S C -0.351 174.335 174.600 0.142 0.000 1.138 23 S CA 0.109 58.402 58.200 0.155 0.000 0.844 23 S CB 2.553 65.938 63.200 0.309 0.000 1.127 23 S HN 2.044 nan 8.310 nan 0.000 0.474 24 A N 0.496 123.425 122.820 0.183 0.000 2.422 24 A HA 0.919 5.240 4.320 0.002 0.000 0.302 24 A C -0.356 177.373 177.584 0.242 0.000 1.041 24 A CA -0.529 51.587 52.037 0.132 0.000 0.708 24 A CB 1.332 20.378 19.000 0.077 0.000 1.257 24 A HN 1.810 nan 8.150 nan 0.000 0.414 25 A N 2.149 125.042 122.820 0.122 0.000 2.304 25 A HA 0.735 5.057 4.320 0.002 0.000 0.323 25 A C -0.744 176.887 177.584 0.079 0.000 1.195 25 A CA -0.387 51.734 52.037 0.140 0.000 0.826 25 A CB 0.346 19.257 19.000 -0.148 0.000 1.184 25 A HN 0.845 nan 8.150 nan 0.000 0.496 26 L N 3.303 124.692 121.223 0.276 0.000 2.325 26 L HA 0.557 4.899 4.340 0.002 0.000 0.281 26 L C -1.020 176.113 176.870 0.438 0.000 1.004 26 L CA -0.189 54.807 54.840 0.259 0.000 0.823 26 L CB 1.296 43.574 42.059 0.364 0.000 1.236 26 L HN 0.576 nan 8.230 nan 0.000 0.415 27 I N 3.099 123.781 120.570 0.187 0.000 2.439 27 I HA 0.382 4.553 4.170 0.002 0.000 0.285 27 I C -0.758 175.661 176.117 0.503 0.000 1.021 27 I CA -0.181 61.358 61.300 0.398 0.000 1.091 27 I CB 1.559 39.591 38.000 0.054 0.000 1.242 27 I HN 0.305 nan 8.210 nan 0.000 0.439 28 F N 4.226 124.554 119.950 0.630 0.000 2.422 28 F HA 0.683 5.218 4.527 0.014 0.000 0.333 28 F C 0.883 176.850 175.800 0.278 0.000 1.095 28 F CA -0.468 57.803 58.000 0.453 0.000 1.038 28 F CB 1.493 40.715 39.000 0.370 0.000 1.156 28 F HN 0.442 nan 8.300 nan 0.000 0.483 29 A N 1.953 124.723 122.820 -0.082 0.000 2.366 29 A HA 0.631 4.953 4.320 0.002 0.000 0.249 29 A C 0.033 177.598 177.584 -0.031 0.000 1.084 29 A CA -0.205 51.585 52.037 -0.412 0.000 0.794 29 A CB -0.112 18.461 19.000 -0.712 0.000 1.034 29 A HN 0.947 nan 8.150 nan 0.000 0.491 30 A N 2.160 124.953 122.820 -0.045 0.000 2.445 30 A HA 0.562 4.883 4.320 0.002 0.000 0.242 30 A C -2.118 175.346 177.584 -0.199 0.000 1.075 30 A CA -1.099 50.795 52.037 -0.238 0.000 0.777 30 A CB -0.508 18.425 19.000 -0.111 0.000 1.013 30 A HN 0.659 nan 8.150 nan 0.000 0.493 31 P HA 0.197 nan 4.420 nan 0.000 0.274 31 P C -0.424 176.853 177.300 -0.039 0.000 1.237 31 P CA -0.282 62.640 63.100 -0.297 0.000 0.793 31 P CB 0.487 31.990 31.700 -0.329 0.000 0.977 32 E N -0.212 119.947 120.200 -0.067 0.000 2.404 32 E HA 0.261 4.613 4.350 0.002 0.000 0.261 32 E C -0.548 176.049 176.600 -0.005 0.000 1.074 32 E CA -0.289 56.120 56.400 0.016 0.000 0.917 32 E CB 0.418 30.055 29.700 -0.104 0.000 0.965 32 E HN 0.144 nan 8.360 nan 0.000 0.433 33 V N 2.514 122.457 119.914 0.048 0.000 2.525 33 V HA 0.125 4.247 4.120 0.002 0.000 0.299 33 V C -0.143 176.023 176.094 0.120 0.000 1.034 33 V CA -0.788 61.560 62.300 0.079 0.000 0.863 33 V CB 2.007 33.885 31.823 0.091 0.000 0.999 33 V HN 0.694 nan 8.190 nan 0.000 0.423 34 T N 4.824 119.416 114.554 0.065 0.000 2.916 34 T HA 0.136 4.488 4.350 0.002 0.000 0.303 34 T C 1.016 175.707 174.700 -0.016 0.000 1.025 34 T CA 0.245 62.343 62.100 -0.002 0.000 1.142 34 T CB 1.062 69.919 68.868 -0.017 0.000 0.947 34 T HN 0.753 nan 8.240 nan 0.000 0.544 35 R N 1.840 122.164 120.500 -0.294 0.000 2.087 35 R HA 0.241 4.582 4.340 0.002 0.000 0.213 35 R C 0.428 176.564 176.300 -0.273 0.000 1.137 35 R CA 0.299 56.016 56.100 -0.639 0.000 1.022 35 R CB 0.364 30.011 30.300 -1.087 0.000 0.920 35 R HN 0.538 nan 8.270 nan 0.000 0.451 36 S N -1.114 114.465 115.700 -0.203 0.000 2.592 36 S HA 0.545 5.016 4.470 0.002 0.000 0.275 36 S C -0.493 174.053 174.600 -0.091 0.000 1.169 36 S CA -0.192 57.938 58.200 -0.116 0.000 0.958 36 S CB 1.331 64.467 63.200 -0.107 0.000 1.095 36 S HN 0.696 nan 8.310 nan 0.000 0.471 37 A N 3.888 126.669 122.820 -0.064 0.000 5.236 37 A HA -0.270 4.051 4.320 0.002 0.000 0.326 37 A C 1.099 178.646 177.584 -0.062 0.000 1.825 37 A CA 2.028 54.033 52.037 -0.053 0.000 0.710 37 A CB -2.071 16.903 19.000 -0.044 0.000 1.383 37 A HN 1.232 nan 8.150 nan 0.000 0.386 38 D N 0.653 121.017 120.400 -0.060 0.000 2.339 38 D HA 0.192 4.833 4.640 0.002 0.000 0.217 38 D C 0.840 177.091 176.300 -0.081 0.000 1.050 38 D CA 1.046 55.005 54.000 -0.068 0.000 0.856 38 D CB -0.675 40.095 40.800 -0.051 0.000 0.922 38 D HN 1.123 nan 8.370 nan 0.000 0.518 39 S N -0.327 115.320 115.700 -0.088 0.000 2.562 39 S HA 0.459 4.931 4.470 0.002 0.000 0.275 39 S C -0.212 174.301 174.600 -0.145 0.000 1.281 39 S CA -0.741 57.396 58.200 -0.105 0.000 1.045 39 S CB 2.031 65.167 63.200 -0.107 0.000 0.962 39 S HN 0.054 nan 8.310 nan 0.000 0.503 40 E N 0.798 120.920 120.200 -0.130 0.000 2.244 40 E HA 0.418 4.769 4.350 0.002 0.000 0.266 40 E C -1.166 175.363 176.600 -0.119 0.000 0.914 40 E CA -0.761 55.571 56.400 -0.114 0.000 0.794 40 E CB 1.009 30.674 29.700 -0.059 0.000 1.210 40 E HN 0.667 nan 8.360 nan 0.000 0.414 41 Y N 1.280 121.548 120.300 -0.054 0.000 2.426 41 Y HA 0.114 4.664 4.550 0.000 0.000 0.344 41 Y C -1.673 174.175 175.900 -0.086 0.000 1.256 41 Y CA -1.493 56.562 58.100 -0.075 0.000 1.451 41 Y CB -0.197 38.205 38.460 -0.098 0.000 1.342 41 Y HN 0.351 nan 8.280 nan 0.000 0.600 42 P HA -0.110 nan 4.420 nan 0.000 0.262 42 P C -0.976 176.254 177.300 -0.117 0.000 1.182 42 P CA 0.133 63.178 63.100 -0.091 0.000 0.761 42 P CB 0.003 31.463 31.700 -0.400 0.000 0.795 43 Y N 3.860 124.071 120.300 -0.149 0.000 2.610 43 Y HA 0.181 4.731 4.550 -0.000 0.000 0.332 43 Y C 0.674 176.460 175.900 -0.191 0.000 1.201 43 Y CA 0.072 58.085 58.100 -0.145 0.000 1.465 43 Y CB 0.417 38.808 38.460 -0.116 0.000 1.283 43 Y HN 0.202 nan 8.280 nan 0.000 0.563 44 R N 5.010 124.971 120.500 -0.897 0.000 2.435 44 R HA 0.279 4.620 4.340 0.002 0.000 0.308 44 R C -1.394 174.334 176.300 -0.954 0.000 0.975 44 R CA -0.918 54.739 56.100 -0.737 0.000 0.867 44 R CB 0.653 30.672 30.300 -0.469 0.000 1.171 44 R HN 0.713 nan 8.270 nan 0.000 0.470 45 Q N 2.614 122.004 119.800 -0.683 0.000 2.395 45 Q HA 0.085 4.426 4.340 0.002 0.000 0.271 45 Q C -0.322 175.645 176.000 -0.055 0.000 1.026 45 Q CA 0.462 56.108 55.803 -0.262 0.000 0.900 45 Q CB 0.579 29.448 28.738 0.218 0.000 1.266 45 Q HN 0.661 nan 8.270 nan 0.000 0.430 46 N N 2.014 120.805 118.700 0.151 0.000 2.412 46 N HA -0.080 4.661 4.740 0.002 0.000 0.258 46 N C -0.078 175.653 175.510 0.369 0.000 1.236 46 N CA 0.503 53.740 53.050 0.313 0.000 0.882 46 N CB 0.662 39.462 38.487 0.522 0.000 1.066 46 N HN 0.629 nan 8.380 nan 0.000 0.465 47 S N 2.885 118.740 115.700 0.258 0.000 2.368 47 S HA -0.120 4.352 4.470 0.002 0.000 0.225 47 S C 0.992 175.805 174.600 0.355 0.000 1.030 47 S CA 0.865 59.200 58.200 0.225 0.000 0.999 47 S CB -0.004 63.237 63.200 0.069 0.000 0.844 47 S HN 0.648 nan 8.310 nan 0.000 0.459 48 D N 0.500 121.146 120.400 0.411 0.000 2.117 48 D HA -0.034 4.607 4.640 0.002 0.000 0.198 48 D C 1.623 178.239 176.300 0.525 0.000 0.982 48 D CA 0.734 55.007 54.000 0.455 0.000 0.828 48 D CB -0.326 40.863 40.800 0.648 0.000 0.967 48 D HN 0.366 nan 8.370 nan 0.000 0.464 49 F N 0.869 121.090 119.950 0.453 0.000 2.134 49 F HA -0.175 4.355 4.527 0.005 0.000 0.299 49 F C 2.329 178.357 175.800 0.379 0.000 1.097 49 F CA 1.347 59.598 58.000 0.419 0.000 1.264 49 F CB -0.152 39.098 39.000 0.416 0.000 1.001 49 F HN 0.052 nan 8.300 nan 0.000 0.479 50 W N 0.002 121.523 121.300 0.368 0.000 2.338 50 W HA -0.331 4.329 4.660 0.001 0.000 0.304 50 W C 2.220 178.838 176.519 0.165 0.000 1.212 50 W CA 2.005 59.480 57.345 0.217 0.000 1.264 50 W CB -1.174 28.400 29.460 0.191 0.000 1.142 50 W HN 0.264 nan 8.180 nan 0.000 0.512 51 Y N 0.220 120.599 120.300 0.130 0.000 2.193 51 Y HA -0.281 4.270 4.550 0.002 0.000 0.285 51 Y C 1.943 177.716 175.900 -0.211 0.000 1.166 51 Y CA 2.428 60.474 58.100 -0.090 0.000 1.181 51 Y CB -1.086 37.189 38.460 -0.307 0.000 0.976 51 Y HN -0.149 nan 8.280 nan 0.000 0.520 52 F N -1.365 118.565 119.950 -0.033 0.000 2.776 52 F HA 0.087 4.615 4.527 0.001 0.000 0.300 52 F C 2.077 177.636 175.800 -0.401 0.000 1.116 52 F CA 1.049 58.934 58.000 -0.192 0.000 1.375 52 F CB -0.123 38.742 39.000 -0.224 0.000 1.109 52 F HN 0.146 nan 8.300 nan 0.000 0.585 53 T N -5.787 108.418 114.554 -0.582 0.000 3.105 53 T HA 0.331 4.682 4.350 0.002 0.000 0.257 53 T C 1.771 175.564 174.700 -1.511 0.000 0.949 53 T CA 0.564 62.123 62.100 -0.901 0.000 0.959 53 T CB 0.017 68.465 68.868 -0.700 0.000 1.205 53 T HN 0.175 nan 8.240 nan 0.000 0.496 54 G N 1.855 109.667 108.800 -1.647 0.000 2.203 54 G HA2 -0.235 3.727 3.960 0.002 0.000 0.263 54 G HA3 -0.235 3.727 3.960 0.002 0.000 0.263 54 G C -0.210 174.108 174.900 -0.970 0.000 1.012 54 G CA 0.355 44.306 45.100 -1.916 0.000 0.749 54 G HN 0.721 nan 8.290 nan 0.000 0.512 55 F N 0.851 120.494 119.950 -0.511 0.000 2.404 55 F HA 0.671 5.199 4.527 0.002 0.000 0.354 55 F C 0.395 176.454 175.800 0.431 0.000 1.122 55 F CA -2.463 55.546 58.000 0.014 0.000 1.080 55 F CB 1.500 40.544 39.000 0.073 0.000 1.131 55 F HN -0.065 nan 8.300 nan 0.000 0.471 56 N N 3.979 122.709 118.700 0.050 0.000 2.376 56 N HA 0.111 4.852 4.740 0.002 0.000 0.249 56 N C -0.944 174.460 175.510 -0.177 0.000 1.140 56 N CA 0.032 53.200 53.050 0.197 0.000 0.870 56 N CB 0.009 38.706 38.487 0.351 0.000 1.124 56 N HN 0.655 nan 8.380 nan 0.000 0.505 57 E N 0.414 120.175 120.200 -0.732 0.000 2.207 57 E HA 0.376 4.727 4.350 0.002 0.000 0.270 57 E C -2.362 173.852 176.600 -0.644 0.000 0.927 57 E CA -2.088 53.858 56.400 -0.757 0.000 0.799 57 E CB 1.755 30.980 29.700 -0.791 0.000 1.172 57 E HN 0.229 nan 8.360 nan 0.000 0.404 58 P HA 0.062 nan 4.420 nan 0.000 0.282 58 P C -0.867 176.116 177.300 -0.528 0.000 1.287 58 P CA -0.204 62.534 63.100 -0.602 0.000 0.792 58 P CB 0.421 31.704 31.700 -0.694 0.000 1.163 59 E N -2.507 117.314 120.200 -0.632 0.000 2.252 59 E HA -0.100 4.251 4.350 0.002 0.000 0.218 59 E C -0.431 175.709 176.600 -0.766 0.000 1.253 59 E CA 0.340 56.063 56.400 -1.127 0.000 0.705 59 E CB -1.871 27.106 29.700 -1.205 0.000 1.172 59 E HN 0.638 nan 8.360 nan 0.000 0.369 60 A N 0.101 122.757 122.820 -0.273 0.000 2.475 60 A HA 0.767 5.089 4.320 0.002 0.000 0.301 60 A C -0.656 177.058 177.584 0.217 0.000 1.059 60 A CA -0.510 51.617 52.037 0.149 0.000 0.710 60 A CB 2.070 21.282 19.000 0.353 0.000 1.288 60 A HN 0.122 nan 8.150 nan 0.000 0.408 61 V N 1.861 122.023 119.914 0.414 0.000 2.668 61 V HA 0.439 4.560 4.120 0.002 0.000 0.304 61 V C -1.081 175.213 176.094 0.333 0.000 1.071 61 V CA -0.419 62.023 62.300 0.237 0.000 0.894 61 V CB 1.505 33.263 31.823 -0.109 0.000 1.008 61 V HN 0.878 nan 8.190 nan 0.000 0.425 62 L N 6.148 127.554 121.223 0.305 0.000 2.275 62 L HA 0.703 5.044 4.340 0.002 0.000 0.288 62 L C -0.443 176.412 176.870 -0.024 0.000 1.046 62 L CA 0.174 55.056 54.840 0.070 0.000 0.805 62 L CB 1.504 43.501 42.059 -0.104 0.000 1.193 62 L HN 0.495 nan 8.230 nan 0.000 0.426 63 V N 6.934 126.822 119.914 -0.042 0.000 2.350 63 V HA 0.398 4.519 4.120 0.002 0.000 0.285 63 V C -0.121 175.882 176.094 -0.152 0.000 1.014 63 V CA -0.561 61.704 62.300 -0.058 0.000 0.831 63 V CB 1.322 33.160 31.823 0.025 0.000 1.000 63 V HN 0.562 nan 8.190 nan 0.000 0.433 64 L N 6.355 127.468 121.223 -0.183 0.000 2.265 64 L HA 0.605 4.946 4.340 0.002 0.000 0.289 64 L C -0.519 176.232 176.870 -0.198 0.000 1.033 64 L CA -0.274 54.428 54.840 -0.230 0.000 0.814 64 L CB 1.407 43.299 42.059 -0.279 0.000 1.203 64 L HN 0.480 nan 8.230 nan 0.000 0.423 65 I N 3.943 124.336 120.570 -0.294 0.000 2.339 65 I HA 0.295 4.466 4.170 0.002 0.000 0.290 65 I C -0.009 176.028 176.117 -0.133 0.000 0.994 65 I CA -0.426 60.728 61.300 -0.242 0.000 1.191 65 I CB 1.694 39.435 38.000 -0.431 0.000 1.343 65 I HN 0.522 nan 8.210 nan 0.000 0.458 66 K N 4.560 124.943 120.400 -0.028 0.000 2.334 66 K HA 0.362 4.683 4.320 0.002 0.000 0.265 66 K C 0.348 176.988 176.600 0.065 0.000 1.039 66 K CA -0.225 56.075 56.287 0.023 0.000 0.920 66 K CB 1.170 33.679 32.500 0.014 0.000 1.160 66 K HN 0.625 nan 8.250 nan 0.000 0.451 67 S N 2.926 118.689 115.700 0.104 0.000 2.357 67 S HA -0.103 4.369 4.470 0.002 0.000 0.221 67 S C 0.252 174.900 174.600 0.081 0.000 1.031 67 S CA 1.302 59.569 58.200 0.112 0.000 0.982 67 S CB -0.162 63.134 63.200 0.160 0.000 0.853 67 S HN 0.922 nan 8.310 nan 0.000 0.458 68 D N -1.199 119.239 120.400 0.064 0.000 2.946 68 D HA 0.230 4.872 4.640 0.002 0.000 0.337 68 D C -0.095 176.191 176.300 -0.023 0.000 1.332 68 D CA -0.581 53.425 54.000 0.010 0.000 0.935 68 D CB -0.206 40.583 40.800 -0.018 0.000 1.440 68 D HN -0.151 nan 8.370 nan 0.000 0.540 69 D N -1.868 118.501 120.400 -0.053 0.000 2.264 69 D HA -0.063 4.579 4.640 0.002 0.000 0.208 69 D C 1.456 177.706 176.300 -0.083 0.000 0.966 69 D CA 2.240 56.207 54.000 -0.054 0.000 0.864 69 D CB 0.152 40.923 40.800 -0.049 0.000 0.933 69 D HN 0.463 nan 8.370 nan 0.000 0.499 70 T N -3.762 110.689 114.554 -0.171 0.000 3.018 70 T HA 0.084 4.436 4.350 0.002 0.000 0.246 70 T C 0.513 175.152 174.700 -0.101 0.000 1.026 70 T CA -0.156 61.821 62.100 -0.204 0.000 1.081 70 T CB -0.041 68.614 68.868 -0.355 0.000 0.970 70 T HN 0.009 nan 8.240 nan 0.000 0.475 71 H N 3.116 122.195 119.070 0.014 0.000 2.519 71 H HA 0.697 5.255 4.556 0.002 0.000 0.316 71 H C -0.385 174.971 175.328 0.047 0.000 1.065 71 H CA -1.113 54.951 56.048 0.026 0.000 1.264 71 H CB 0.838 30.614 29.762 0.025 0.000 1.413 71 H HN 0.671 nan 8.280 nan 0.000 0.465 72 N N 1.298 120.108 118.700 0.184 0.000 2.494 72 N HA 0.385 5.126 4.740 0.002 0.000 0.270 72 N C -1.107 174.506 175.510 0.171 0.000 1.285 72 N CA -0.851 52.278 53.050 0.132 0.000 0.812 72 N CB 2.607 41.111 38.487 0.030 0.000 1.557 72 N HN 0.648 nan 8.380 nan 0.000 0.487 73 H N -1.829 117.225 119.070 -0.027 0.000 2.960 73 H HA 0.685 5.243 4.556 0.003 0.000 0.323 73 H C -1.751 173.536 175.328 -0.068 0.000 1.326 73 H CA -0.898 55.120 56.048 -0.050 0.000 1.124 73 H CB 1.121 30.851 29.762 -0.054 0.000 1.853 73 H HN 0.809 nan 8.280 nan 0.000 0.536 74 S N 0.552 116.196 115.700 -0.092 0.000 2.526 74 S HA 0.663 5.134 4.470 0.002 0.000 0.293 74 S C -0.897 173.635 174.600 -0.112 0.000 1.092 74 S CA -0.721 57.381 58.200 -0.163 0.000 0.980 74 S CB 1.867 64.985 63.200 -0.136 0.000 1.048 74 S HN 0.505 nan 8.310 nan 0.000 0.483 75 V N 3.054 122.876 119.914 -0.153 0.000 2.531 75 V HA 0.554 4.676 4.120 0.002 0.000 0.301 75 V C -0.858 175.124 176.094 -0.186 0.000 1.034 75 V CA -0.698 61.497 62.300 -0.175 0.000 0.865 75 V CB 1.479 33.185 31.823 -0.194 0.000 0.995 75 V HN 0.916 nan 8.190 nan 0.000 0.424 76 L N 5.095 126.187 121.223 -0.219 0.000 2.296 76 L HA 0.677 5.018 4.340 0.002 0.000 0.286 76 L C -1.016 175.721 176.870 -0.222 0.000 1.023 76 L CA 0.153 54.915 54.840 -0.130 0.000 0.812 76 L CB 1.068 43.053 42.059 -0.122 0.000 1.223 76 L HN 0.463 nan 8.230 nan 0.000 0.421 77 F N 5.581 125.595 119.950 0.106 0.000 2.410 77 F HA 0.519 5.051 4.527 0.008 0.000 0.349 77 F C 0.410 176.377 175.800 0.278 0.000 1.117 77 F CA -0.240 57.871 58.000 0.186 0.000 1.104 77 F CB 1.000 40.131 39.000 0.218 0.000 1.122 77 F HN 0.688 nan 8.300 nan 0.000 0.483 78 N N 1.942 120.886 118.700 0.406 0.000 2.825 78 N HA 0.364 5.105 4.740 0.002 0.000 0.253 78 N C -1.264 174.424 175.510 0.297 0.000 1.426 78 N CA -1.167 52.092 53.050 0.348 0.000 0.851 78 N CB 1.165 39.833 38.487 0.302 0.000 1.470 78 N HN 0.440 nan 8.380 nan 0.000 0.517 79 R N 0.187 120.813 120.500 0.211 0.000 2.537 79 R HA 0.241 4.582 4.340 0.002 0.000 0.280 79 R C 0.266 176.657 176.300 0.150 0.000 1.058 79 R CA -0.498 55.701 56.100 0.165 0.000 1.057 79 R CB 0.710 31.053 30.300 0.072 0.000 0.973 79 R HN 0.431 nan 8.270 nan 0.000 0.438 80 V N 3.785 123.782 119.914 0.140 0.000 2.963 80 V HA 0.024 4.145 4.120 0.002 0.000 0.306 80 V C 0.552 176.699 176.094 0.089 0.000 1.077 80 V CA -0.028 62.336 62.300 0.106 0.000 1.124 80 V CB 0.644 32.526 31.823 0.097 0.000 0.987 80 V HN 0.677 nan 8.190 nan 0.000 0.487 81 R N 3.700 124.243 120.500 0.071 0.000 2.449 81 R HA 0.229 4.570 4.340 0.002 0.000 0.296 81 R C -0.786 175.548 176.300 0.057 0.000 1.047 81 R CA -0.070 56.067 56.100 0.062 0.000 1.018 81 R CB 0.311 30.641 30.300 0.049 0.000 0.962 81 R HN 0.694 nan 8.270 nan 0.000 0.428 82 D N 3.286 123.720 120.400 0.057 0.000 2.686 82 D HA 0.036 4.677 4.640 0.002 0.000 0.249 82 D C 0.529 176.856 176.300 0.045 0.000 1.260 82 D CA -0.616 53.415 54.000 0.051 0.000 0.910 82 D CB 1.536 42.371 40.800 0.059 0.000 1.323 82 D HN 0.187 nan 8.370 nan 0.000 0.561 83 L N 3.717 124.962 121.223 0.037 0.000 1.971 83 L HA -0.134 4.208 4.340 0.002 0.000 0.215 83 L C 1.863 178.758 176.870 0.042 0.000 1.072 83 L CA 2.278 57.138 54.840 0.033 0.000 0.758 83 L CB -0.981 41.094 42.059 0.027 0.000 0.889 83 L HN 0.511 nan 8.230 nan 0.000 0.433 84 T N 0.073 114.658 114.554 0.051 0.000 2.643 84 T HA -0.160 4.191 4.350 0.002 0.000 0.264 84 T C 1.862 176.617 174.700 0.091 0.000 1.045 84 T CA 1.589 63.744 62.100 0.092 0.000 1.155 84 T CB -0.740 68.164 68.868 0.060 0.000 0.863 84 T HN 0.529 nan 8.240 nan 0.000 0.420 85 A N 1.221 124.047 122.820 0.011 0.000 2.024 85 A HA -0.157 4.164 4.320 0.002 0.000 0.220 85 A C 2.142 179.720 177.584 -0.010 0.000 1.164 85 A CA 1.688 53.697 52.037 -0.047 0.000 0.643 85 A CB -0.470 18.572 19.000 0.070 0.000 0.806 85 A HN 0.620 nan 8.150 nan 0.000 0.451 86 E N -0.717 119.508 120.200 0.041 0.000 2.102 86 E HA 0.050 4.402 4.350 0.002 0.000 0.190 86 E C 1.773 178.386 176.600 0.021 0.000 0.971 86 E CA 0.446 56.879 56.400 0.054 0.000 0.821 86 E CB -0.178 29.554 29.700 0.054 0.000 0.777 86 E HN 0.635 nan 8.360 nan 0.000 0.460 87 I N 0.399 120.969 120.570 -0.000 0.000 2.185 87 I HA -0.316 3.856 4.170 0.002 0.000 0.246 87 I C 1.861 177.876 176.117 -0.170 0.000 1.088 87 I CA 1.584 62.836 61.300 -0.080 0.000 1.347 87 I CB -0.254 37.689 38.000 -0.095 0.000 1.041 87 I HN 0.215 nan 8.210 nan 0.000 0.415 88 W N 0.210 121.337 121.300 -0.288 0.000 2.394 88 W HA -0.067 4.596 4.660 0.004 0.000 0.320 88 W C 1.702 178.076 176.519 -0.242 0.000 1.148 88 W CA 0.594 57.677 57.345 -0.437 0.000 1.272 88 W CB -0.918 27.917 29.460 -1.042 0.000 1.210 88 W HN -0.134 nan 8.180 nan 0.000 0.455 89 F N 1.470 121.571 119.950 0.252 0.000 2.757 89 F HA 0.501 5.031 4.527 0.005 0.000 0.292 89 F C 1.048 176.884 175.800 0.060 0.000 1.204 89 F CA -0.227 57.847 58.000 0.123 0.000 1.417 89 F CB -1.075 37.969 39.000 0.073 0.000 1.001 89 F HN 0.088 nan 8.300 nan 0.000 0.508 90 G N 0.800 109.700 108.800 0.167 0.000 2.733 90 G HA2 -0.230 3.731 3.960 0.002 0.000 0.686 90 G HA3 -0.230 3.731 3.960 0.002 0.000 0.686 90 G C -0.217 174.735 174.900 0.087 0.000 1.373 90 G CA -1.248 43.914 45.100 0.104 0.000 0.838 90 G HN 0.359 nan 8.290 nan 0.000 0.588 91 R N 0.372 120.912 120.500 0.066 0.000 2.679 91 R HA 0.405 4.747 4.340 0.002 0.000 0.268 91 R C 0.746 177.091 176.300 0.075 0.000 1.044 91 R CA 0.247 56.386 56.100 0.065 0.000 1.105 91 R CB 0.478 30.814 30.300 0.059 0.000 0.989 91 R HN 0.583 nan 8.270 nan 0.000 0.447 92 R N 1.446 121.996 120.500 0.084 0.000 2.670 92 R HA 0.125 4.466 4.340 0.002 0.000 0.289 92 R C 0.692 177.067 176.300 0.125 0.000 0.965 92 R CA -0.772 55.392 56.100 0.107 0.000 0.899 92 R CB 1.407 31.767 30.300 0.100 0.000 1.173 92 R HN 0.382 nan 8.270 nan 0.000 0.456 93 L N 1.997 123.334 121.223 0.190 0.000 1.989 93 L HA -0.016 4.326 4.340 0.002 0.000 0.211 93 L C 0.839 177.760 176.870 0.083 0.000 1.071 93 L CA 2.766 57.695 54.840 0.148 0.000 0.749 93 L CB -0.578 41.591 42.059 0.183 0.000 0.890 93 L HN 0.975 nan 8.230 nan 0.000 0.431 94 G N -2.022 106.837 108.800 0.099 0.000 2.782 94 G HA2 -0.323 3.639 3.960 0.002 0.000 0.228 94 G HA3 -0.323 3.639 3.960 0.002 0.000 0.228 94 G C 0.119 175.031 174.900 0.021 0.000 1.372 94 G CA 0.263 45.402 45.100 0.065 0.000 0.862 94 G HN 0.360 nan 8.290 nan 0.000 0.547 95 Q N -0.593 119.216 119.800 0.014 0.000 2.212 95 Q HA 0.137 4.478 4.340 0.002 0.000 0.199 95 Q C 2.244 178.224 176.000 -0.033 0.000 0.950 95 Q CA 1.826 57.619 55.803 -0.017 0.000 0.863 95 Q CB 0.030 28.764 28.738 -0.008 0.000 0.944 95 Q HN 0.606 nan 8.270 nan 0.000 0.465 96 D N 0.010 120.399 120.400 -0.018 0.000 2.097 96 D HA -0.067 4.574 4.640 0.002 0.000 0.197 96 D C 1.449 177.730 176.300 -0.032 0.000 0.984 96 D CA 1.470 55.457 54.000 -0.023 0.000 0.826 96 D CB -0.108 40.686 40.800 -0.010 0.000 0.973 96 D HN 0.266 nan 8.370 nan 0.000 0.460 97 A N 0.669 123.471 122.820 -0.029 0.000 2.123 97 A HA 0.235 4.557 4.320 0.002 0.000 0.214 97 A C 2.188 179.731 177.584 -0.068 0.000 1.152 97 A CA 1.267 53.283 52.037 -0.035 0.000 0.728 97 A CB -0.250 18.740 19.000 -0.016 0.000 0.814 97 A HN 0.191 nan 8.150 nan 0.000 0.464 98 A N 0.925 123.689 122.820 -0.094 0.000 1.877 98 A HA 0.012 4.334 4.320 0.002 0.000 0.216 98 A C 0.199 177.690 177.584 -0.155 0.000 1.186 98 A CA 1.655 53.594 52.037 -0.162 0.000 0.620 98 A CB -1.563 17.318 19.000 -0.198 0.000 0.822 98 A HN 0.417 nan 8.150 nan 0.000 0.443 99 P HA -0.224 nan 4.420 nan 0.000 0.215 99 P C 1.593 178.837 177.300 -0.094 0.000 1.163 99 P CA 1.643 64.680 63.100 -0.105 0.000 0.894 99 P CB -0.039 31.613 31.700 -0.081 0.000 0.791 100 E N -0.127 120.027 120.200 -0.077 0.000 2.046 100 E HA -0.203 4.149 4.350 0.002 0.000 0.190 100 E C 1.983 178.542 176.600 -0.068 0.000 0.982 100 E CA 1.294 57.658 56.400 -0.061 0.000 0.800 100 E CB -0.219 29.454 29.700 -0.044 0.000 0.756 100 E HN -0.034 nan 8.360 nan 0.000 0.449 101 K N 0.531 120.882 120.400 -0.082 0.000 2.002 101 K HA -0.054 4.267 4.320 0.002 0.000 0.209 101 K C 2.062 178.587 176.600 -0.125 0.000 1.048 101 K CA 1.305 57.540 56.287 -0.086 0.000 0.930 101 K CB -0.198 32.249 32.500 -0.089 0.000 0.714 101 K HN 0.149 nan 8.250 nan 0.000 0.438 102 L N -0.798 120.314 121.223 -0.185 0.000 2.640 102 L HA 0.308 4.650 4.340 0.002 0.000 0.230 102 L C 0.685 177.444 176.870 -0.184 0.000 1.123 102 L CA 0.116 54.810 54.840 -0.242 0.000 0.900 102 L CB 0.196 42.036 42.059 -0.366 0.000 1.146 102 L HN 0.516 nan 8.230 nan 0.000 0.484 103 G N 1.842 110.564 108.800 -0.129 0.000 2.295 103 G HA2 -0.230 3.731 3.960 0.002 0.000 0.287 103 G HA3 -0.230 3.731 3.960 0.002 0.000 0.287 103 G C 0.075 174.913 174.900 -0.104 0.000 1.055 103 G CA 0.395 45.439 45.100 -0.094 0.000 0.922 103 G HN 0.276 nan 8.290 nan 0.000 0.503 104 V N -3.582 116.259 119.914 -0.121 0.000 2.667 104 V HA 0.711 4.832 4.120 0.002 0.000 0.308 104 V C 0.960 177.001 176.094 -0.088 0.000 1.048 104 V CA -0.293 61.938 62.300 -0.116 0.000 0.928 104 V CB 1.941 33.673 31.823 -0.152 0.000 1.004 104 V HN 0.036 nan 8.190 nan 0.000 0.444 105 D N 1.503 121.867 120.400 -0.060 0.000 2.224 105 D HA 0.044 4.686 4.640 0.002 0.000 0.205 105 D C 0.767 177.033 176.300 -0.056 0.000 0.965 105 D CA 1.261 55.238 54.000 -0.039 0.000 0.852 105 D CB 0.471 41.278 40.800 0.013 0.000 0.947 105 D HN 0.617 nan 8.370 nan 0.000 0.494 106 R N -0.514 119.941 120.500 -0.075 0.000 2.566 106 R HA 0.555 4.896 4.340 0.002 0.000 0.271 106 R C -1.921 174.288 176.300 -0.153 0.000 1.071 106 R CA -0.450 55.590 56.100 -0.100 0.000 0.915 106 R CB 2.115 32.367 30.300 -0.081 0.000 1.228 106 R HN -0.060 nan 8.270 nan 0.000 0.449 107 A N 4.963 127.689 122.820 -0.156 0.000 2.356 107 A HA 0.723 5.045 4.320 0.002 0.000 0.310 107 A C -1.348 176.125 177.584 -0.185 0.000 1.075 107 A CA -0.631 51.298 52.037 -0.179 0.000 0.746 107 A CB 1.058 19.982 19.000 -0.128 0.000 1.221 107 A HN 0.550 nan 8.150 nan 0.000 0.443 108 L N 1.372 122.433 121.223 -0.270 0.000 2.333 108 L HA 0.768 5.109 4.340 0.002 0.000 0.263 108 L C 0.616 177.504 176.870 0.030 0.000 1.014 108 L CA -1.059 53.666 54.840 -0.192 0.000 0.820 108 L CB 2.092 43.902 42.059 -0.415 0.000 1.352 108 L HN 0.812 nan 8.230 nan 0.000 0.421 109 A N 0.467 123.367 122.820 0.134 0.000 2.477 109 A HA 0.128 4.449 4.320 0.002 0.000 0.246 109 A C 0.504 178.322 177.584 0.390 0.000 1.078 109 A CA -0.024 52.150 52.037 0.228 0.000 0.770 109 A CB -0.112 18.985 19.000 0.162 0.000 1.011 109 A HN 0.729 nan 8.150 nan 0.000 0.494 110 F N 2.983 123.089 119.950 0.260 0.000 2.216 110 F HA -0.199 4.327 4.527 -0.002 0.000 0.300 110 F C 2.534 178.420 175.800 0.144 0.000 1.085 110 F CA 2.376 60.524 58.000 0.245 0.000 1.326 110 F CB -0.101 39.005 39.000 0.177 0.000 1.027 110 F HN 0.612 nan 8.300 nan 0.000 0.497 111 S N -0.826 114.985 115.700 0.185 0.000 2.440 111 S HA -0.176 4.296 4.470 0.002 0.000 0.238 111 S C 1.488 176.081 174.600 -0.012 0.000 1.010 111 S CA 1.322 59.560 58.200 0.064 0.000 0.972 111 S CB -0.450 62.818 63.200 0.115 0.000 0.774 111 S HN 0.436 nan 8.310 nan 0.000 0.501 112 E N 0.502 120.724 120.200 0.037 0.000 2.463 112 E HA 0.337 4.688 4.350 0.002 0.000 0.193 112 E C 1.387 177.978 176.600 -0.014 0.000 1.041 112 E CA -0.187 56.246 56.400 0.054 0.000 0.879 112 E CB -0.169 29.613 29.700 0.138 0.000 0.997 112 E HN 0.635 nan 8.360 nan 0.000 0.478 113 I N 1.126 121.526 120.570 -0.284 0.000 2.286 113 I HA -0.277 3.895 4.170 0.002 0.000 0.248 113 I C 1.391 177.290 176.117 -0.364 0.000 1.115 113 I CA 1.035 61.917 61.300 -0.696 0.000 1.392 113 I CB 0.221 37.537 38.000 -1.140 0.000 1.065 113 I HN 0.010 nan 8.210 nan 0.000 0.418 114 N N 0.496 119.071 118.700 -0.208 0.000 2.396 114 N HA -0.171 4.570 4.740 0.002 0.000 0.180 114 N C 1.617 177.181 175.510 0.090 0.000 1.028 114 N CA 0.970 53.984 53.050 -0.060 0.000 0.893 114 N CB -0.086 38.365 38.487 -0.059 0.000 0.967 114 N HN 0.468 nan 8.380 nan 0.000 0.440 115 Q N 0.033 119.882 119.800 0.081 0.000 2.398 115 Q HA 0.141 4.482 4.340 0.002 0.000 0.204 115 Q C 1.447 177.518 176.000 0.118 0.000 0.932 115 Q CA 0.691 56.602 55.803 0.179 0.000 0.916 115 Q CB 0.344 29.147 28.738 0.107 0.000 1.024 115 Q HN 0.257 nan 8.270 nan 0.000 0.504 116 Q N -1.242 118.589 119.800 0.052 0.000 2.477 116 Q HA 0.146 4.487 4.340 0.002 0.000 0.252 116 Q C 1.723 177.716 176.000 -0.012 0.000 0.869 116 Q CA 0.082 55.898 55.803 0.022 0.000 0.969 116 Q CB -0.075 28.833 28.738 0.282 0.000 1.144 116 Q HN 0.284 nan 8.270 nan 0.000 0.577 117 L N 1.569 122.795 121.223 0.004 0.000 2.046 117 L HA -0.196 4.145 4.340 0.002 0.000 0.208 117 L C 2.433 179.327 176.870 0.038 0.000 1.077 117 L CA 1.962 56.814 54.840 0.020 0.000 0.747 117 L CB -0.935 41.075 42.059 -0.082 0.000 0.896 117 L HN 0.310 nan 8.230 nan 0.000 0.432 118 Y N -0.979 119.328 120.300 0.011 0.000 2.256 118 Y HA -0.214 4.338 4.550 0.003 0.000 0.288 118 Y C 2.206 178.126 175.900 0.033 0.000 1.155 118 Y CA 1.504 59.613 58.100 0.015 0.000 1.203 118 Y CB -1.175 37.285 38.460 0.001 0.000 0.980 118 Y HN 0.343 nan 8.280 nan 0.000 0.530 119 Q N 0.699 120.091 119.800 -0.680 0.000 2.119 119 Q HA -0.072 4.269 4.340 0.002 0.000 0.201 119 Q C 2.295 178.211 176.000 -0.140 0.000 0.972 119 Q CA 1.731 57.258 55.803 -0.459 0.000 0.847 119 Q CB -0.195 28.240 28.738 -0.506 0.000 0.903 119 Q HN 0.580 nan 8.270 nan 0.000 0.433 120 L N 0.183 121.364 121.223 -0.069 0.000 2.141 120 L HA -0.139 4.203 4.340 0.002 0.000 0.209 120 L C 2.060 178.951 176.870 0.034 0.000 1.094 120 L CA 0.810 55.659 54.840 0.015 0.000 0.763 120 L CB -0.218 41.879 42.059 0.063 0.000 0.908 120 L HN 0.230 nan 8.230 nan 0.000 0.437 121 L N -0.904 120.345 121.223 0.043 0.000 2.446 121 L HA 0.020 4.362 4.340 0.002 0.000 0.219 121 L C 0.840 177.747 176.870 0.061 0.000 1.116 121 L CA -0.311 54.565 54.840 0.061 0.000 0.844 121 L CB -0.470 41.633 42.059 0.074 0.000 0.970 121 L HN 0.240 nan 8.230 nan 0.000 0.457 122 N N 1.456 120.194 118.700 0.062 0.000 2.365 122 N HA 0.014 4.755 4.740 0.002 0.000 0.265 122 N C 1.144 176.685 175.510 0.051 0.000 1.288 122 N CA 1.347 54.439 53.050 0.069 0.000 0.869 122 N CB 0.620 39.148 38.487 0.068 0.000 1.071 122 N HN 0.340 nan 8.380 nan 0.000 0.480 123 G N 2.339 111.168 108.800 0.049 0.000 2.179 123 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 123 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 123 G C 0.194 175.117 174.900 0.039 0.000 0.977 123 G CA 0.471 45.595 45.100 0.040 0.000 0.641 123 G HN 0.553 nan 8.290 nan 0.000 0.533 124 L N 0.359 121.608 121.223 0.043 0.000 2.453 124 L HA 0.373 4.715 4.340 0.002 0.000 0.261 124 L C 1.175 178.064 176.870 0.032 0.000 1.179 124 L CA -0.521 54.345 54.840 0.044 0.000 0.813 124 L CB 0.435 42.525 42.059 0.052 0.000 1.110 124 L HN -0.052 nan 8.230 nan 0.000 0.466 125 D N 0.131 120.548 120.400 0.029 0.000 2.277 125 D HA 0.086 4.728 4.640 0.002 0.000 0.209 125 D C -0.004 176.291 176.300 -0.008 0.000 0.970 125 D CA 0.969 54.977 54.000 0.014 0.000 0.874 125 D CB 0.700 41.511 40.800 0.017 0.000 0.982 125 D HN 0.118 nan 8.370 nan 0.000 0.504 126 V N 0.906 120.813 119.914 -0.012 0.000 2.709 126 V HA 0.382 4.503 4.120 0.002 0.000 0.308 126 V C -0.618 175.440 176.094 -0.061 0.000 1.062 126 V CA -0.974 61.271 62.300 -0.091 0.000 0.901 126 V CB 3.019 34.736 31.823 -0.177 0.000 1.003 126 V HN -0.195 nan 8.190 nan 0.000 0.425 127 V N 5.396 125.252 119.914 -0.097 0.000 2.487 127 V HA 0.624 4.745 4.120 0.002 0.000 0.298 127 V C -1.498 174.583 176.094 -0.022 0.000 1.028 127 V CA -0.358 61.954 62.300 0.019 0.000 0.860 127 V CB 1.643 33.508 31.823 0.070 0.000 0.991 127 V HN 0.744 nan 8.190 nan 0.000 0.427 128 Y N 6.470 126.897 120.300 0.211 0.000 2.341 128 Y HA 0.689 5.240 4.550 0.002 0.000 0.340 128 Y C 0.099 176.307 175.900 0.514 0.000 0.997 128 Y CA -0.106 58.189 58.100 0.324 0.000 1.149 128 Y CB 1.060 39.737 38.460 0.363 0.000 1.171 128 Y HN 0.858 nan 8.280 nan 0.000 0.494 129 H N 1.401 120.655 119.070 0.307 0.000 3.026 129 H HA 0.621 5.175 4.556 -0.003 0.000 0.352 129 H C -1.316 173.877 175.328 -0.225 0.000 1.090 129 H CA -1.090 55.069 56.048 0.185 0.000 1.268 129 H CB 1.372 31.226 29.762 0.154 0.000 1.816 129 H HN 0.679 nan 8.280 nan 0.000 0.518 130 A N 4.998 127.291 122.820 -0.879 0.000 2.990 130 A HA 0.173 4.495 4.320 0.002 0.000 0.282 130 A C 0.421 177.419 177.584 -0.978 0.000 1.688 130 A CA -0.362 51.060 52.037 -1.025 0.000 1.391 130 A CB -0.827 17.520 19.000 -1.088 0.000 1.112 130 A HN 0.758 nan 8.150 nan 0.000 0.588 131 Q N 0.892 120.163 119.800 -0.881 0.000 2.300 131 Q HA 0.368 4.709 4.340 0.002 0.000 0.280 131 Q C 1.223 177.018 176.000 -0.341 0.000 1.033 131 Q CA 1.324 56.789 55.803 -0.564 0.000 0.903 131 Q CB 0.183 28.783 28.738 -0.229 0.000 1.195 131 Q HN 1.310 nan 8.270 nan 0.000 0.386 132 G N 3.290 111.944 108.800 -0.243 0.000 2.213 132 G HA2 -0.322 3.639 3.960 0.002 0.000 0.236 132 G HA3 -0.322 3.639 3.960 0.002 0.000 0.236 132 G C 0.670 175.440 174.900 -0.217 0.000 0.991 132 G CA 0.443 45.436 45.100 -0.179 0.000 0.629 132 G HN 0.698 nan 8.290 nan 0.000 0.517 133 E N -0.275 119.732 120.200 -0.322 0.000 2.028 133 E HA 0.115 4.467 4.350 0.002 0.000 0.191 133 E C 0.287 176.537 176.600 -0.583 0.000 0.988 133 E CA 1.222 57.343 56.400 -0.465 0.000 0.799 133 E CB -0.062 29.331 29.700 -0.511 0.000 0.755 133 E HN 0.591 nan 8.360 nan 0.000 0.447 134 Y N -1.760 118.494 120.300 -0.076 0.000 2.442 134 Y HA 0.577 5.124 4.550 -0.005 0.000 0.344 134 Y C 0.679 176.520 175.900 -0.099 0.000 0.976 134 Y CA -0.608 57.472 58.100 -0.032 0.000 1.040 134 Y CB 1.759 40.232 38.460 0.022 0.000 1.228 134 Y HN -0.006 nan 8.280 nan 0.000 0.451 135 A N 2.389 125.308 122.820 0.164 0.000 1.930 135 A HA -0.212 4.109 4.320 0.002 0.000 0.217 135 A C 1.818 179.437 177.584 0.058 0.000 1.175 135 A CA 1.983 54.067 52.037 0.079 0.000 0.627 135 A CB -1.085 17.971 19.000 0.093 0.000 0.815 135 A HN 0.945 nan 8.150 nan 0.000 0.443 136 Y N -0.786 119.534 120.300 0.033 0.000 2.242 136 Y HA 0.102 4.648 4.550 -0.006 0.000 0.291 136 Y C 2.306 178.169 175.900 -0.063 0.000 1.137 136 Y CA 0.779 58.886 58.100 0.011 0.000 1.181 136 Y CB -0.788 37.695 38.460 0.038 0.000 0.989 136 Y HN 0.207 nan 8.280 nan 0.000 0.527 137 A N 0.932 123.115 122.820 -1.061 0.000 1.898 137 A HA -0.138 4.183 4.320 0.002 0.000 0.216 137 A C 1.829 179.004 177.584 -0.680 0.000 1.181 137 A CA 1.716 52.918 52.037 -1.392 0.000 0.620 137 A CB -0.832 17.171 19.000 -1.661 0.000 0.819 137 A HN 0.524 nan 8.150 nan 0.000 0.442 138 D N -0.104 120.112 120.400 -0.306 0.000 2.117 138 D HA -0.110 4.531 4.640 0.002 0.000 0.197 138 D C 2.072 178.303 176.300 -0.116 0.000 0.987 138 D CA 1.381 55.322 54.000 -0.100 0.000 0.829 138 D CB -0.517 40.270 40.800 -0.021 0.000 0.961 138 D HN 0.198 nan 8.370 nan 0.000 0.460 139 V N 1.187 121.041 119.914 -0.099 0.000 2.287 139 V HA -0.244 3.878 4.120 0.002 0.000 0.248 139 V C 2.543 178.599 176.094 -0.064 0.000 1.053 139 V CA 1.255 63.524 62.300 -0.051 0.000 1.027 139 V CB -0.395 31.426 31.823 -0.002 0.000 0.646 139 V HN 0.180 nan 8.190 nan 0.000 0.447 140 I N -0.519 119.998 120.570 -0.087 0.000 2.163 140 I HA -0.227 3.945 4.170 0.002 0.000 0.243 140 I C 2.354 178.435 176.117 -0.059 0.000 1.085 140 I CA 1.408 62.677 61.300 -0.052 0.000 1.347 140 I CB -0.397 37.613 38.000 0.016 0.000 1.044 140 I HN 0.140 nan 8.210 nan 0.000 0.408 141 V N 1.046 120.883 119.914 -0.128 0.000 2.307 141 V HA -0.253 3.869 4.120 0.002 0.000 0.245 141 V C 2.120 178.156 176.094 -0.096 0.000 1.045 141 V CA 1.906 64.114 62.300 -0.153 0.000 1.024 141 V CB -0.854 30.695 31.823 -0.455 0.000 0.651 141 V HN 0.437 nan 8.190 nan 0.000 0.449 142 N N 0.339 118.987 118.700 -0.087 0.000 2.166 142 N HA -0.124 4.617 4.740 0.002 0.000 0.186 142 N C 2.083 177.569 175.510 -0.039 0.000 1.019 142 N CA 1.721 54.742 53.050 -0.048 0.000 0.856 142 N CB -0.446 38.019 38.487 -0.037 0.000 0.993 142 N HN 0.407 nan 8.380 nan 0.000 0.426 143 S N 0.796 116.470 115.700 -0.042 0.000 2.356 143 S HA -0.041 4.430 4.470 0.002 0.000 0.223 143 S C 2.119 176.695 174.600 -0.040 0.000 1.032 143 S CA 1.051 59.226 58.200 -0.042 0.000 1.005 143 S CB -0.372 62.803 63.200 -0.041 0.000 0.867 143 S HN 0.503 nan 8.310 nan 0.000 0.449 144 A N 1.693 124.506 122.820 -0.011 0.000 1.883 144 A HA -0.067 4.254 4.320 0.002 0.000 0.217 144 A C 2.143 179.744 177.584 0.029 0.000 1.186 144 A CA 1.354 53.416 52.037 0.042 0.000 0.624 144 A CB -0.855 18.188 19.000 0.072 0.000 0.822 144 A HN 0.452 nan 8.150 nan 0.000 0.444 145 L N -0.848 120.379 121.223 0.007 0.000 2.093 145 L HA -0.157 4.185 4.340 0.002 0.000 0.208 145 L C 2.710 179.573 176.870 -0.011 0.000 1.085 145 L CA 1.158 56.002 54.840 0.006 0.000 0.755 145 L CB -0.585 41.472 42.059 -0.003 0.000 0.904 145 L HN 0.382 nan 8.230 nan 0.000 0.435 146 E N 0.648 120.831 120.200 -0.028 0.000 2.051 146 E HA -0.226 4.125 4.350 0.002 0.000 0.192 146 E C 2.163 178.726 176.600 -0.062 0.000 0.991 146 E CA 1.230 57.606 56.400 -0.040 0.000 0.799 146 E CB -0.091 29.582 29.700 -0.044 0.000 0.748 146 E HN 0.441 nan 8.360 nan 0.000 0.449 147 K N 0.425 120.765 120.400 -0.100 0.000 2.063 147 K HA -0.125 4.197 4.320 0.002 0.000 0.208 147 K C 2.390 178.916 176.600 -0.123 0.000 1.048 147 K CA 0.974 57.152 56.287 -0.181 0.000 0.928 147 K CB -0.193 32.074 32.500 -0.388 0.000 0.713 147 K HN 0.089 nan 8.250 nan 0.000 0.442 148 L N 0.282 121.478 121.223 -0.044 0.000 2.005 148 L HA -0.179 4.163 4.340 0.002 0.000 0.207 148 L C 2.546 179.418 176.870 0.004 0.000 1.072 148 L CA 1.264 56.115 54.840 0.019 0.000 0.744 148 L CB -0.390 41.707 42.059 0.063 0.000 0.895 148 L HN 0.151 nan 8.230 nan 0.000 0.433 149 R N 0.457 120.953 120.500 -0.006 0.000 2.096 149 R HA -0.186 4.155 4.340 0.002 0.000 0.240 149 R C 2.020 178.312 176.300 -0.014 0.000 1.139 149 R CA 1.538 57.634 56.100 -0.007 0.000 0.952 149 R CB -0.225 30.068 30.300 -0.011 0.000 0.854 149 R HN 0.305 nan 8.270 nan 0.000 0.436 150 K N -0.425 119.959 120.400 -0.028 0.000 2.487 150 K HA 0.043 4.365 4.320 0.002 0.000 0.192 150 K C 1.133 177.714 176.600 -0.031 0.000 1.027 150 K CA 0.541 56.809 56.287 -0.031 0.000 1.054 150 K CB 0.661 33.136 32.500 -0.042 0.000 0.824 150 K HN 0.212 nan 8.250 nan 0.000 0.510 151 G N 0.824 109.607 108.800 -0.027 0.000 3.609 151 G HA2 -0.056 3.905 3.960 0.002 0.000 0.280 151 G HA3 -0.056 3.905 3.960 0.002 0.000 0.280 151 G C 1.021 175.923 174.900 0.003 0.000 1.155 151 G CA -0.219 44.869 45.100 -0.020 0.000 0.876 151 G HN 0.233 nan 8.290 nan 0.000 0.535 152 S N 0.710 116.411 115.700 0.002 0.000 2.382 152 S HA -0.150 4.321 4.470 0.002 0.000 0.228 152 S C 2.144 176.749 174.600 0.009 0.000 1.027 152 S CA 0.616 58.821 58.200 0.008 0.000 0.991 152 S CB -0.218 62.985 63.200 0.005 0.000 0.823 152 S HN 0.423 nan 8.310 nan 0.000 0.469 153 R N 0.803 121.306 120.500 0.004 0.000 2.193 153 R HA 0.062 4.403 4.340 0.002 0.000 0.229 153 R C 1.517 177.824 176.300 0.011 0.000 1.110 153 R CA 1.280 57.383 56.100 0.005 0.000 0.988 153 R CB -0.235 30.066 30.300 0.001 0.000 0.871 153 R HN 0.451 nan 8.270 nan 0.000 0.458 154 Q N 0.120 119.928 119.800 0.015 0.000 2.246 154 Q HA 0.127 4.468 4.340 0.002 0.000 0.202 154 Q C -0.504 175.519 176.000 0.037 0.000 0.883 154 Q CA -0.046 55.773 55.803 0.027 0.000 0.952 154 Q CB 0.353 29.110 28.738 0.032 0.000 1.078 154 Q HN 0.173 nan 8.270 nan 0.000 0.493 155 N N -0.151 118.566 118.700 0.029 0.000 2.747 155 N HA -0.187 4.555 4.740 0.002 0.000 0.249 155 N C -1.085 174.451 175.510 0.044 0.000 1.107 155 N CA 0.668 53.737 53.050 0.032 0.000 0.707 155 N CB -1.677 36.827 38.487 0.029 0.000 1.054 155 N HN 0.324 nan 8.380 nan 0.000 0.555 156 L N 0.423 121.676 121.223 0.049 0.000 2.343 156 L HA 0.572 4.913 4.340 0.002 0.000 0.275 156 L C 0.964 177.862 176.870 0.048 0.000 1.056 156 L CA -0.398 54.482 54.840 0.067 0.000 0.804 156 L CB 1.745 43.858 42.059 0.090 0.000 1.203 156 L HN 0.183 nan 8.230 nan 0.000 0.440 157 T N -0.698 113.887 114.554 0.052 0.000 2.912 157 T HA 0.755 5.106 4.350 0.002 0.000 0.299 157 T C -0.563 174.164 174.700 0.044 0.000 1.052 157 T CA -0.813 61.310 62.100 0.039 0.000 0.996 157 T CB 1.946 70.832 68.868 0.030 0.000 1.070 157 T HN 0.661 nan 8.240 nan 0.000 0.465 158 A N 3.786 126.626 122.820 0.033 0.000 2.310 158 A HA 0.782 5.103 4.320 0.002 0.000 0.299 158 A C -2.320 175.278 177.584 0.023 0.000 1.147 158 A CA -1.869 50.187 52.037 0.031 0.000 0.818 158 A CB -0.149 18.863 19.000 0.020 0.000 1.096 158 A HN 0.763 nan 8.150 nan 0.000 0.495 159 P HA 0.170 nan 4.420 nan 0.000 0.267 159 P C 0.440 177.740 177.300 -0.000 0.000 1.209 159 P CA 0.342 63.448 63.100 0.011 0.000 0.763 159 P CB 1.219 32.925 31.700 0.010 0.000 0.816 160 A N 3.341 126.158 122.820 -0.005 0.000 2.123 160 A HA 0.064 4.386 4.320 0.002 0.000 0.214 160 A C 0.879 178.451 177.584 -0.021 0.000 1.152 160 A CA 0.961 52.993 52.037 -0.009 0.000 0.728 160 A CB -0.386 18.610 19.000 -0.007 0.000 0.814 160 A HN 0.529 nan 8.150 nan 0.000 0.464 161 T N 0.701 115.234 114.554 -0.035 0.000 2.770 161 T HA 0.537 4.888 4.350 0.002 0.000 0.283 161 T C -0.554 174.093 174.700 -0.088 0.000 0.988 161 T CA -0.087 61.977 62.100 -0.060 0.000 0.957 161 T CB 1.085 69.910 68.868 -0.073 0.000 0.930 161 T HN 0.361 nan 8.240 nan 0.000 0.443 162 M N 5.187 124.741 119.600 -0.077 0.000 2.243 162 M HA 0.607 5.088 4.480 0.002 0.000 0.324 162 M C -1.741 174.495 176.300 -0.107 0.000 1.031 162 M CA -0.749 54.506 55.300 -0.075 0.000 0.949 162 M CB 0.730 33.326 32.600 -0.007 0.000 1.615 162 M HN 0.545 nan 8.290 nan 0.000 0.430 163 I N 3.359 123.827 120.570 -0.169 0.000 2.465 163 I HA 0.272 4.444 4.170 0.002 0.000 0.291 163 I C -0.692 175.432 176.117 0.011 0.000 1.014 163 I CA -0.905 60.324 61.300 -0.118 0.000 1.093 163 I CB 1.873 39.728 38.000 -0.242 0.000 1.267 163 I HN 0.593 nan 8.210 nan 0.000 0.431 164 D N 6.970 127.349 120.400 -0.035 0.000 2.346 164 D HA 0.000 4.642 4.640 0.002 0.000 0.260 164 D C 0.950 177.242 176.300 -0.014 0.000 1.252 164 D CA -0.223 53.684 54.000 -0.154 0.000 0.895 164 D CB 0.628 41.309 40.800 -0.198 0.000 1.097 164 D HN 0.534 nan 8.370 nan 0.000 0.489 165 W N 3.994 125.370 121.300 0.127 0.000 2.800 165 W HA 0.033 4.696 4.660 0.005 0.000 0.249 165 W C 1.129 177.631 176.519 -0.028 0.000 1.294 165 W CA -0.558 56.849 57.345 0.104 0.000 1.402 165 W CB -0.372 29.151 29.460 0.104 0.000 1.126 165 W HN 0.318 nan 8.180 nan 0.000 0.652 166 R N 1.306 121.699 120.500 -0.180 0.000 2.083 166 R HA -0.129 4.212 4.340 0.002 0.000 0.237 166 R C -0.268 175.819 176.300 -0.355 0.000 1.137 166 R CA 2.150 58.006 56.100 -0.407 0.000 0.951 166 R CB -1.752 28.145 30.300 -0.672 0.000 0.851 166 R HN 0.110 nan 8.270 nan 0.000 0.434 167 P HA -0.158 nan 4.420 nan 0.000 0.215 167 P C 1.392 178.732 177.300 0.066 0.000 1.157 167 P CA 1.133 64.231 63.100 -0.004 0.000 0.874 167 P CB 0.035 31.751 31.700 0.026 0.000 0.790 168 V N -0.545 119.434 119.914 0.108 0.000 2.295 168 V HA -0.192 3.929 4.120 0.002 0.000 0.246 168 V C 2.446 178.640 176.094 0.166 0.000 1.049 168 V CA 1.789 64.170 62.300 0.134 0.000 1.024 168 V CB -1.092 30.814 31.823 0.139 0.000 0.648 168 V HN -0.047 nan 8.190 nan 0.000 0.447 169 V N -0.461 119.590 119.914 0.228 0.000 2.427 169 V HA -0.259 3.862 4.120 0.002 0.000 0.248 169 V C 2.165 178.388 176.094 0.215 0.000 1.051 169 V CA 2.100 64.568 62.300 0.280 0.000 1.048 169 V CB -0.933 31.164 31.823 0.456 0.000 0.666 169 V HN 0.686 nan 8.190 nan 0.000 0.456 170 H N -0.622 118.510 119.070 0.104 0.000 2.428 170 H HA -0.143 4.413 4.556 0.001 0.000 0.296 170 H C 2.378 177.679 175.328 -0.045 0.000 1.062 170 H CA 1.149 57.197 56.048 -0.000 0.000 1.350 170 H CB 0.326 30.107 29.762 0.030 0.000 1.403 170 H HN 0.383 nan 8.280 nan 0.000 0.533 171 E N 1.217 121.499 120.200 0.137 0.000 2.106 171 E HA -0.140 4.211 4.350 0.002 0.000 0.192 171 E C 2.082 178.773 176.600 0.152 0.000 0.984 171 E CA 0.945 57.413 56.400 0.112 0.000 0.806 171 E CB -0.035 29.735 29.700 0.117 0.000 0.750 171 E HN 0.400 nan 8.360 nan 0.000 0.458 172 M N -0.347 119.327 119.600 0.123 0.000 2.067 172 M HA -0.110 4.371 4.480 0.002 0.000 0.260 172 M C 2.378 178.718 176.300 0.068 0.000 1.069 172 M CA 1.697 57.078 55.300 0.134 0.000 1.117 172 M CB -0.207 32.501 32.600 0.181 0.000 1.334 172 M HN -0.014 nan 8.290 nan 0.000 0.407 173 R N 0.116 120.530 120.500 -0.144 0.000 2.159 173 R HA -0.152 4.189 4.340 0.002 0.000 0.237 173 R C 2.072 178.271 176.300 -0.168 0.000 1.131 173 R CA 0.987 56.922 56.100 -0.276 0.000 0.982 173 R CB -0.582 29.463 30.300 -0.425 0.000 0.868 173 R HN 0.250 nan 8.270 nan 0.000 0.453 174 L N 0.025 121.122 121.223 -0.211 0.000 2.191 174 L HA -0.036 4.306 4.340 0.002 0.000 0.212 174 L C -0.077 176.429 176.870 -0.607 0.000 1.103 174 L CA 1.554 56.086 54.840 -0.513 0.000 0.769 174 L CB 0.042 41.705 42.059 -0.659 0.000 0.908 174 L HN -0.115 nan 8.230 nan 0.000 0.438 175 F N 0.584 120.436 119.950 -0.164 0.000 2.361 175 F HA 0.410 4.938 4.527 0.002 0.000 0.364 175 F C 0.481 176.260 175.800 -0.036 0.000 1.117 175 F CA -0.953 56.987 58.000 -0.100 0.000 1.071 175 F CB 0.651 39.606 39.000 -0.075 0.000 1.188 175 F HN -0.317 nan 8.300 nan 0.000 0.464 176 K N 1.863 122.306 120.400 0.073 0.000 2.249 176 K HA 0.337 4.659 4.320 0.002 0.000 0.280 176 K C 0.214 176.852 176.600 0.062 0.000 1.033 176 K CA -0.369 55.957 56.287 0.065 0.000 0.946 176 K CB 0.891 33.397 32.500 0.010 0.000 1.005 176 K HN 0.612 nan 8.250 nan 0.000 0.469 177 S N 2.406 118.131 115.700 0.042 0.000 2.624 177 S HA 0.258 4.729 4.470 0.002 0.000 0.263 177 S C -1.638 172.946 174.600 -0.026 0.000 1.287 177 S CA -1.012 57.191 58.200 0.005 0.000 0.990 177 S CB 0.777 63.963 63.200 -0.023 0.000 0.950 177 S HN 0.347 nan 8.310 nan 0.000 0.561 178 P HA -0.095 nan 4.420 nan 0.000 0.215 178 P C 1.254 178.516 177.300 -0.063 0.000 1.153 178 P CA 1.354 64.431 63.100 -0.039 0.000 0.853 178 P CB -0.024 31.657 31.700 -0.032 0.000 0.788 179 E N -0.257 119.894 120.200 -0.081 0.000 2.085 179 E HA -0.214 4.137 4.350 0.002 0.000 0.194 179 E C 1.975 178.485 176.600 -0.151 0.000 0.994 179 E CA 1.110 57.447 56.400 -0.105 0.000 0.801 179 E CB -0.304 29.317 29.700 -0.131 0.000 0.743 179 E HN 0.447 nan 8.360 nan 0.000 0.453 180 E N 0.361 120.455 120.200 -0.178 0.000 2.106 180 E HA -0.143 4.209 4.350 0.002 0.000 0.192 180 E C 2.134 178.559 176.600 -0.291 0.000 0.984 180 E CA 0.646 56.846 56.400 -0.332 0.000 0.806 180 E CB -0.027 29.543 29.700 -0.216 0.000 0.750 180 E HN 0.272 nan 8.360 nan 0.000 0.458 181 I N 1.164 121.647 120.570 -0.145 0.000 2.286 181 I HA -0.255 3.917 4.170 0.002 0.000 0.248 181 I C 2.506 178.574 176.117 -0.081 0.000 1.115 181 I CA 0.877 62.121 61.300 -0.093 0.000 1.392 181 I CB -0.233 37.738 38.000 -0.048 0.000 1.065 181 I HN 0.077 nan 8.210 nan 0.000 0.418 182 A N 0.279 123.054 122.820 -0.075 0.000 1.930 182 A HA -0.125 4.197 4.320 0.002 0.000 0.217 182 A C 2.416 179.987 177.584 -0.021 0.000 1.175 182 A CA 1.523 53.536 52.037 -0.041 0.000 0.627 182 A CB -0.820 18.163 19.000 -0.028 0.000 0.815 182 A HN 0.237 nan 8.150 nan 0.000 0.443 183 V N -0.117 119.760 119.914 -0.062 0.000 2.358 183 V HA -0.222 3.900 4.120 0.002 0.000 0.246 183 V C 2.519 178.639 176.094 0.044 0.000 1.047 183 V CA 1.861 64.175 62.300 0.024 0.000 1.035 183 V CB -0.709 31.049 31.823 -0.110 0.000 0.658 183 V HN 0.555 nan 8.190 nan 0.000 0.452 184 L N -0.431 120.741 121.223 -0.085 0.000 2.141 184 L HA -0.142 4.199 4.340 0.002 0.000 0.209 184 L C 2.687 179.560 176.870 0.005 0.000 1.094 184 L CA 1.516 56.352 54.840 -0.006 0.000 0.763 184 L CB -0.541 41.503 42.059 -0.025 0.000 0.908 184 L HN 0.240 nan 8.230 nan 0.000 0.437 185 R N 0.100 120.590 120.500 -0.017 0.000 2.083 185 R HA -0.230 4.111 4.340 0.002 0.000 0.237 185 R C 2.475 178.748 176.300 -0.046 0.000 1.137 185 R CA 1.537 57.623 56.100 -0.023 0.000 0.951 185 R CB -0.084 30.202 30.300 -0.024 0.000 0.851 185 R HN 0.070 nan 8.270 nan 0.000 0.434 186 R N 0.562 121.029 120.500 -0.056 0.000 2.075 186 R HA 0.002 4.343 4.340 0.002 0.000 0.232 186 R C 1.921 178.073 176.300 -0.247 0.000 1.126 186 R CA 1.857 57.853 56.100 -0.173 0.000 0.963 186 R CB -0.785 29.392 30.300 -0.205 0.000 0.858 186 R HN 0.337 nan 8.270 nan 0.000 0.435 187 A N -0.493 122.260 122.820 -0.111 0.000 1.933 187 A HA -0.029 4.292 4.320 0.002 0.000 0.218 187 A C 2.359 179.911 177.584 -0.053 0.000 1.175 187 A CA 1.697 53.696 52.037 -0.065 0.000 0.628 187 A CB -1.322 17.737 19.000 0.100 0.000 0.814 187 A HN 0.510 nan 8.150 nan 0.000 0.444 188 G N -0.682 108.104 108.800 -0.022 0.000 2.422 188 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 188 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 188 G C 1.490 176.381 174.900 -0.015 0.000 1.146 188 G CA 1.083 46.182 45.100 -0.001 0.000 0.769 188 G HN 0.671 nan 8.290 nan 0.000 0.547 189 E N 0.017 120.180 120.200 -0.061 0.000 2.047 189 E HA -0.055 4.297 4.350 0.002 0.000 0.191 189 E C 2.501 179.040 176.600 -0.101 0.000 0.987 189 E CA 0.502 56.854 56.400 -0.081 0.000 0.799 189 E CB -0.165 29.462 29.700 -0.122 0.000 0.752 189 E HN 0.486 nan 8.360 nan 0.000 0.449 190 I N 0.821 121.294 120.570 -0.162 0.000 2.163 190 I HA -0.278 3.893 4.170 0.002 0.000 0.243 190 I C 2.433 178.628 176.117 0.130 0.000 1.085 190 I CA 1.514 62.739 61.300 -0.125 0.000 1.347 190 I CB -0.383 37.520 38.000 -0.162 0.000 1.044 190 I HN 0.182 nan 8.210 nan 0.000 0.408 191 T N 0.676 115.305 114.554 0.125 0.000 2.746 191 T HA -0.132 4.219 4.350 0.002 0.000 0.267 191 T C 2.047 176.968 174.700 0.368 0.000 1.039 191 T CA 1.381 63.679 62.100 0.329 0.000 1.142 191 T CB -0.317 68.666 68.868 0.192 0.000 0.866 191 T HN 0.479 nan 8.240 nan 0.000 0.444 192 A N 1.427 124.354 122.820 0.179 0.000 1.902 192 A HA -0.045 4.276 4.320 0.002 0.000 0.217 192 A C 2.337 180.021 177.584 0.167 0.000 1.181 192 A CA 1.465 53.587 52.037 0.142 0.000 0.623 192 A CB -0.698 18.337 19.000 0.058 0.000 0.818 192 A HN 0.453 nan 8.150 nan 0.000 0.443 193 M N -0.580 119.100 119.600 0.133 0.000 2.159 193 M HA -0.171 4.310 4.480 0.002 0.000 0.263 193 M C 2.508 178.911 176.300 0.171 0.000 1.063 193 M CA 1.435 56.812 55.300 0.129 0.000 1.110 193 M CB -0.407 32.252 32.600 0.099 0.000 1.374 193 M HN 0.500 nan 8.290 nan 0.000 0.411 194 A N -0.550 122.414 122.820 0.239 0.000 1.898 194 A HA -0.176 4.145 4.320 0.002 0.000 0.216 194 A C 1.870 179.499 177.584 0.076 0.000 1.181 194 A CA 1.386 53.511 52.037 0.147 0.000 0.620 194 A CB -1.069 18.016 19.000 0.143 0.000 0.819 194 A HN 0.493 nan 8.150 nan 0.000 0.442 195 H N -0.704 118.435 119.070 0.115 0.000 2.389 195 H HA -0.080 4.477 4.556 0.002 0.000 0.299 195 H C 2.287 177.617 175.328 0.003 0.000 1.081 195 H CA 1.793 57.896 56.048 0.092 0.000 1.345 195 H CB -0.207 29.637 29.762 0.137 0.000 1.393 195 H HN 0.464 nan 8.280 nan 0.000 0.520 196 T N 0.721 115.348 114.554 0.123 0.000 2.684 196 T HA -0.176 4.176 4.350 0.002 0.000 0.267 196 T C 2.089 176.773 174.700 -0.027 0.000 1.036 196 T CA 1.356 63.468 62.100 0.020 0.000 1.148 196 T CB -0.107 68.785 68.868 0.040 0.000 0.863 196 T HN 0.355 nan 8.240 nan 0.000 0.436 197 R N 0.907 121.411 120.500 0.008 0.000 2.083 197 R HA -0.099 4.242 4.340 0.002 0.000 0.237 197 R C 2.593 178.867 176.300 -0.043 0.000 1.137 197 R CA 1.565 57.659 56.100 -0.010 0.000 0.951 197 R CB -0.506 29.803 30.300 0.017 0.000 0.851 197 R HN 0.377 nan 8.270 nan 0.000 0.434 198 A N 0.893 123.683 122.820 -0.049 0.000 1.883 198 A HA -0.202 4.120 4.320 0.002 0.000 0.217 198 A C 2.261 179.804 177.584 -0.067 0.000 1.186 198 A CA 1.782 53.804 52.037 -0.026 0.000 0.624 198 A CB -0.506 18.498 19.000 0.007 0.000 0.822 198 A HN 0.396 nan 8.150 nan 0.000 0.444 199 M N -0.959 118.463 119.600 -0.297 0.000 2.117 199 M HA -0.191 4.290 4.480 0.002 0.000 0.262 199 M C 2.036 178.184 176.300 -0.254 0.000 1.065 199 M CA 1.808 56.740 55.300 -0.613 0.000 1.114 199 M CB -0.432 31.712 32.600 -0.760 0.000 1.361 199 M HN 0.503 nan 8.290 nan 0.000 0.408 200 E N -0.238 119.872 120.200 -0.151 0.000 2.152 200 E HA -0.134 4.217 4.350 0.002 0.000 0.192 200 E C 1.935 178.502 176.600 -0.055 0.000 0.983 200 E CA 0.688 57.036 56.400 -0.086 0.000 0.818 200 E CB 0.144 29.809 29.700 -0.059 0.000 0.758 200 E HN 0.300 nan 8.360 nan 0.000 0.467 201 K N 0.350 120.723 120.400 -0.044 0.000 2.262 201 K HA 0.033 4.355 4.320 0.002 0.000 0.200 201 K C 0.890 177.483 176.600 -0.012 0.000 1.049 201 K CA 0.026 56.294 56.287 -0.031 0.000 0.979 201 K CB -0.526 31.955 32.500 -0.032 0.000 0.773 201 K HN 0.111 nan 8.250 nan 0.000 0.474 202 C N 3.716 123.031 119.300 0.026 0.000 2.523 202 C HA 0.042 4.504 4.460 0.002 0.000 0.406 202 C C 0.121 175.126 174.990 0.025 0.000 1.449 202 C CA -0.021 59.038 59.018 0.070 0.000 1.588 202 C CB -0.874 27.002 27.740 0.227 0.000 2.514 202 C HN 0.221 nan 8.230 nan 0.000 0.606 203 R N 5.402 125.901 120.500 -0.003 0.000 2.725 203 R HA 0.484 4.825 4.340 0.002 0.000 0.277 203 R C -2.810 173.465 176.300 -0.042 0.000 0.987 203 R CA -2.229 53.856 56.100 -0.025 0.000 0.901 203 R CB 1.163 31.439 30.300 -0.040 0.000 1.207 203 R HN 0.428 nan 8.270 nan 0.000 0.463 204 P HA 0.095 nan 4.420 nan 0.000 0.265 204 P C 0.767 178.018 177.300 -0.081 0.000 1.193 204 P CA 0.848 63.904 63.100 -0.073 0.000 0.765 204 P CB 0.516 32.178 31.700 -0.065 0.000 0.823 205 G N 1.486 110.215 108.800 -0.119 0.000 2.254 205 G HA2 -0.235 3.726 3.960 0.002 0.000 0.225 205 G HA3 -0.235 3.726 3.960 0.002 0.000 0.225 205 G C 0.237 175.069 174.900 -0.113 0.000 1.003 205 G CA -0.249 44.777 45.100 -0.122 0.000 0.622 205 G HN 0.451 nan 8.290 nan 0.000 0.507 206 M N 0.486 120.039 119.600 -0.078 0.000 2.226 206 M HA 0.554 5.036 4.480 0.002 0.000 0.324 206 M C 0.288 176.553 176.300 -0.058 0.000 1.112 206 M CA -0.034 55.289 55.300 0.039 0.000 1.176 206 M CB 0.342 32.957 32.600 0.026 0.000 1.430 206 M HN 0.057 nan 8.290 nan 0.000 0.462 207 F N 0.549 120.488 119.950 -0.019 0.000 2.370 207 F HA 0.148 4.676 4.527 0.002 0.000 0.324 207 F C 1.515 177.105 175.800 -0.350 0.000 1.116 207 F CA -0.193 57.588 58.000 -0.365 0.000 1.123 207 F CB 0.535 38.958 39.000 -0.962 0.000 1.238 207 F HN 0.651 nan 8.300 nan 0.000 0.536 208 E N 0.614 120.787 120.200 -0.043 0.000 2.097 208 E HA -0.303 4.049 4.350 0.002 0.000 0.196 208 E C 1.746 178.356 176.600 0.017 0.000 1.000 208 E CA 2.249 58.667 56.400 0.029 0.000 0.804 208 E CB -0.364 29.433 29.700 0.161 0.000 0.740 208 E HN 0.777 nan 8.360 nan 0.000 0.454 209 Y N -1.143 119.185 120.300 0.046 0.000 2.421 209 Y HA -0.102 4.449 4.550 0.003 0.000 0.292 209 Y C 1.650 177.500 175.900 -0.084 0.000 1.136 209 Y CA 1.300 59.364 58.100 -0.060 0.000 1.255 209 Y CB -0.982 37.407 38.460 -0.117 0.000 0.991 209 Y HN 0.119 nan 8.280 nan 0.000 0.552 210 H N 0.361 119.349 119.070 -0.135 0.000 2.387 210 H HA -0.079 4.479 4.556 0.003 0.000 0.299 210 H C 1.986 177.290 175.328 -0.039 0.000 1.090 210 H CA 1.800 57.820 56.048 -0.048 0.000 1.332 210 H CB -0.063 29.637 29.762 -0.103 0.000 1.386 210 H HN 0.339 nan 8.280 nan 0.000 0.516 211 L N 0.246 121.510 121.223 0.068 0.000 2.109 211 L HA -0.138 4.203 4.340 0.002 0.000 0.207 211 L C 2.534 179.354 176.870 -0.084 0.000 1.086 211 L CA 1.167 56.015 54.840 0.013 0.000 0.760 211 L CB -0.369 41.718 42.059 0.046 0.000 0.910 211 L HN 0.421 nan 8.230 nan 0.000 0.437 212 E N 0.676 120.811 120.200 -0.108 0.000 2.097 212 E HA -0.220 4.131 4.350 0.002 0.000 0.196 212 E C 2.136 178.458 176.600 -0.463 0.000 1.000 212 E CA 1.437 57.645 56.400 -0.319 0.000 0.804 212 E CB -0.156 29.410 29.700 -0.222 0.000 0.740 212 E HN 0.448 nan 8.360 nan 0.000 0.454 213 G N 0.923 109.619 108.800 -0.173 0.000 2.421 213 G HA2 -0.272 3.690 3.960 0.002 0.000 0.216 213 G HA3 -0.272 3.690 3.960 0.002 0.000 0.216 213 G C 1.441 176.307 174.900 -0.058 0.000 1.171 213 G CA 0.790 45.847 45.100 -0.070 0.000 0.775 213 G HN 0.215 nan 8.290 nan 0.000 0.543 214 E N 0.548 120.710 120.200 -0.063 0.000 2.058 214 E HA -0.098 4.254 4.350 0.002 0.000 0.194 214 E C 2.595 179.134 176.600 -0.101 0.000 0.997 214 E CA 0.631 56.996 56.400 -0.058 0.000 0.801 214 E CB -0.320 29.347 29.700 -0.054 0.000 0.746 214 E HN 0.524 nan 8.360 nan 0.000 0.450 215 I N 0.470 120.897 120.570 -0.238 0.000 2.179 215 I HA -0.281 3.890 4.170 0.002 0.000 0.242 215 I C 2.317 178.064 176.117 -0.617 0.000 1.088 215 I CA 1.310 62.344 61.300 -0.443 0.000 1.357 215 I CB -0.344 37.355 38.000 -0.502 0.000 1.051 215 I HN 0.204 nan 8.210 nan 0.000 0.409 216 H N -1.503 117.301 119.070 -0.444 0.000 2.423 216 H HA -0.185 4.372 4.556 0.002 0.000 0.297 216 H C 2.218 177.480 175.328 -0.111 0.000 1.075 216 H CA 0.995 56.861 56.048 -0.304 0.000 1.342 216 H CB -0.045 29.669 29.762 -0.080 0.000 1.395 216 H HN 0.382 nan 8.280 nan 0.000 0.530 217 H N 1.218 120.279 119.070 -0.015 0.000 2.353 217 H HA -0.135 4.423 4.556 0.002 0.000 0.300 217 H C 2.106 177.429 175.328 -0.009 0.000 1.090 217 H CA 1.729 57.775 56.048 -0.004 0.000 1.327 217 H CB 0.317 30.070 29.762 -0.016 0.000 1.383 217 H HN 0.339 nan 8.280 nan 0.000 0.508 218 E N 0.230 120.481 120.200 0.085 0.000 2.051 218 E HA -0.139 4.212 4.350 0.002 0.000 0.192 218 E C 2.210 178.941 176.600 0.219 0.000 0.991 218 E CA 1.189 57.655 56.400 0.110 0.000 0.799 218 E CB -0.462 29.315 29.700 0.129 0.000 0.748 218 E HN 0.272 nan 8.360 nan 0.000 0.449 219 F N 1.551 121.571 119.950 0.116 0.000 2.063 219 F HA -0.241 4.287 4.527 0.002 0.000 0.298 219 F C 2.382 178.195 175.800 0.021 0.000 1.109 219 F CA 1.568 59.627 58.000 0.098 0.000 1.212 219 F CB -1.582 37.458 39.000 0.067 0.000 0.973 219 F HN 0.278 nan 8.300 nan 0.000 0.480 220 N N 1.296 120.074 118.700 0.129 0.000 2.166 220 N HA -0.224 4.517 4.740 0.002 0.000 0.186 220 N C 2.001 177.444 175.510 -0.110 0.000 1.019 220 N CA 1.540 54.568 53.050 -0.037 0.000 0.856 220 N CB -0.126 38.284 38.487 -0.129 0.000 0.993 220 N HN 0.465 nan 8.380 nan 0.000 0.426 221 R N -0.814 119.551 120.500 -0.224 0.000 2.235 221 R HA -0.016 4.326 4.340 0.002 0.000 0.213 221 R C 0.829 176.949 176.300 -0.301 0.000 1.059 221 R CA 1.030 56.947 56.100 -0.304 0.000 0.997 221 R CB -0.520 29.551 30.300 -0.381 0.000 0.884 221 R HN 0.335 nan 8.270 nan 0.000 0.462 222 H N -0.006 119.080 119.070 0.026 0.000 2.526 222 H HA 0.210 4.767 4.556 0.002 0.000 0.274 222 H C 0.909 176.283 175.328 0.076 0.000 0.999 222 H CA 0.667 56.733 56.048 0.030 0.000 1.157 222 H CB 1.013 30.773 29.762 -0.003 0.000 1.407 222 H HN 0.607 nan 8.280 nan 0.000 0.568 223 G N 0.716 109.602 108.800 0.142 0.000 2.141 223 G HA2 -0.242 3.720 3.960 0.002 0.000 0.242 223 G HA3 -0.242 3.720 3.960 0.002 0.000 0.242 223 G C 0.450 175.469 174.900 0.199 0.000 0.982 223 G CA 0.124 45.319 45.100 0.159 0.000 0.662 223 G HN 0.626 nan 8.290 nan 0.000 0.527 224 A N 0.296 123.234 122.820 0.197 0.000 2.621 224 A HA 0.725 5.046 4.320 0.002 0.000 0.329 224 A C 1.292 178.885 177.584 0.014 0.000 1.458 224 A CA 0.217 52.344 52.037 0.151 0.000 1.052 224 A CB 0.078 19.158 19.000 0.133 0.000 1.142 224 A HN 0.407 nan 8.150 nan 0.000 0.523 225 R N 0.629 121.038 120.500 -0.152 0.000 2.115 225 R HA -0.034 4.308 4.340 0.002 0.000 0.230 225 R C -0.582 175.369 176.300 -0.581 0.000 1.111 225 R CA 1.243 57.078 56.100 -0.440 0.000 0.976 225 R CB -0.038 29.806 30.300 -0.759 0.000 0.870 225 R HN 0.731 nan 8.270 nan 0.000 0.445 226 Y N -0.316 119.980 120.300 -0.005 0.000 2.446 226 Y HA 0.373 4.926 4.550 0.004 0.000 0.345 226 Y C -2.212 173.636 175.900 -0.088 0.000 0.984 226 Y CA -3.928 54.137 58.100 -0.058 0.000 1.058 226 Y CB 0.867 39.277 38.460 -0.084 0.000 1.220 226 Y HN -0.167 nan 8.280 nan 0.000 0.455 227 P HA 0.054 nan 4.420 nan 0.000 0.270 227 P C 0.430 177.673 177.300 -0.094 0.000 1.223 227 P CA -0.023 63.041 63.100 -0.060 0.000 0.785 227 P CB 0.809 32.466 31.700 -0.071 0.000 0.923 228 S N 0.310 115.920 115.700 -0.150 0.000 2.527 228 S HA 0.055 4.526 4.470 0.002 0.000 0.222 228 S C 0.222 174.881 174.600 0.099 0.000 0.985 228 S CA 0.444 58.634 58.200 -0.016 0.000 0.921 228 S CB -0.948 62.300 63.200 0.081 0.000 0.772 228 S HN 0.592 nan 8.310 nan 0.000 0.529 229 Y N -1.504 118.790 120.300 -0.010 0.000 2.713 229 Y HA 0.586 5.137 4.550 0.001 0.000 0.335 229 Y C -1.270 174.657 175.900 0.045 0.000 1.222 229 Y CA -1.878 56.206 58.100 -0.028 0.000 1.061 229 Y CB -0.126 38.297 38.460 -0.061 0.000 1.314 229 Y HN -0.253 nan 8.280 nan 0.000 0.453 230 N N 1.437 120.230 118.700 0.154 0.000 2.468 230 N HA 0.119 4.860 4.740 0.002 0.000 0.265 230 N C -0.578 175.049 175.510 0.194 0.000 1.199 230 N CA 0.203 53.323 53.050 0.117 0.000 0.928 230 N CB 1.022 39.559 38.487 0.084 0.000 1.059 230 N HN 0.693 nan 8.380 nan 0.000 0.467 231 T N 2.934 117.589 114.554 0.168 0.000 2.888 231 T HA 0.228 4.580 4.350 0.002 0.000 0.301 231 T C 0.919 175.737 174.700 0.197 0.000 1.001 231 T CA 0.026 62.243 62.100 0.195 0.000 1.147 231 T CB 0.243 69.247 68.868 0.226 0.000 0.931 231 T HN 0.235 nan 8.240 nan 0.000 0.541 232 I N 3.416 124.141 120.570 0.259 0.000 2.321 232 I HA 0.356 4.528 4.170 0.002 0.000 0.291 232 I C -0.382 175.882 176.117 0.245 0.000 0.998 232 I CA -0.699 60.758 61.300 0.261 0.000 1.227 232 I CB 1.532 39.719 38.000 0.311 0.000 1.368 232 I HN 0.275 nan 8.210 nan 0.000 0.466 233 V N 5.826 125.898 119.914 0.262 0.000 2.380 233 V HA 0.407 4.528 4.120 0.002 0.000 0.268 233 V C 0.405 176.678 176.094 0.298 0.000 1.008 233 V CA -0.519 61.910 62.300 0.216 0.000 0.823 233 V CB 1.219 33.126 31.823 0.140 0.000 1.053 233 V HN 0.889 nan 8.190 nan 0.000 0.446 234 G N 2.495 111.410 108.800 0.192 0.000 2.547 234 G HA2 0.529 4.490 3.960 0.002 0.000 0.327 234 G HA3 0.529 4.490 3.960 0.002 0.000 0.327 234 G C 0.113 174.947 174.900 -0.111 0.000 1.118 234 G CA -0.193 44.879 45.100 -0.046 0.000 1.022 234 G HN 0.692 nan 8.290 nan 0.000 0.464 235 S N 2.129 117.741 115.700 -0.146 0.000 2.578 235 S HA 0.817 5.288 4.470 0.002 0.000 0.283 235 S C 1.171 175.685 174.600 -0.144 0.000 1.195 235 S CA 0.273 58.389 58.200 -0.141 0.000 1.050 235 S CB 1.626 64.748 63.200 -0.129 0.000 1.012 235 S HN 2.104 nan 8.310 nan 0.000 0.511 236 G N 2.489 111.223 108.800 -0.111 0.000 2.622 236 G HA2 -0.337 3.625 3.960 0.002 0.000 0.307 236 G HA3 -0.337 3.625 3.960 0.002 0.000 0.307 236 G C 0.525 175.382 174.900 -0.072 0.000 1.226 236 G CA 0.546 45.597 45.100 -0.082 0.000 0.997 236 G HN 0.840 nan 8.290 nan 0.000 0.551 237 E N 1.290 121.448 120.200 -0.071 0.000 2.347 237 E HA -0.044 4.307 4.350 0.002 0.000 0.196 237 E C 2.164 178.698 176.600 -0.109 0.000 1.008 237 E CA 0.562 56.931 56.400 -0.053 0.000 0.852 237 E CB -0.128 29.553 29.700 -0.032 0.000 0.783 237 E HN 0.401 nan 8.360 nan 0.000 0.505 238 N N 0.722 119.281 118.700 -0.234 0.000 2.381 238 N HA -0.095 4.646 4.740 0.002 0.000 0.182 238 N C 1.821 177.147 175.510 -0.307 0.000 1.025 238 N CA 0.981 53.738 53.050 -0.488 0.000 0.888 238 N CB -0.419 37.451 38.487 -1.029 0.000 0.965 238 N HN 0.238 nan 8.380 nan 0.000 0.438 239 G N 0.137 108.861 108.800 -0.127 0.000 2.462 239 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 239 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 239 G C 1.545 176.533 174.900 0.146 0.000 1.121 239 G CA 0.748 45.866 45.100 0.030 0.000 0.758 239 G HN 0.384 nan 8.290 nan 0.000 0.559 240 C N 0.310 119.673 119.300 0.105 0.000 2.522 240 C HA 0.358 4.819 4.460 0.002 0.000 0.271 240 C C 1.082 176.077 174.990 0.009 0.000 1.425 240 C CA -0.886 58.221 59.018 0.147 0.000 1.751 240 C CB -1.070 26.745 27.740 0.125 0.000 1.775 240 C HN 0.280 nan 8.230 nan 0.000 0.557 241 I N 1.440 122.004 120.570 -0.011 0.000 2.301 241 I HA 0.107 4.278 4.170 0.002 0.000 0.292 241 I C 1.118 177.214 176.117 -0.035 0.000 1.046 241 I CA -0.097 61.199 61.300 -0.007 0.000 1.282 241 I CB 0.761 38.813 38.000 0.086 0.000 1.409 241 I HN 0.201 nan 8.210 nan 0.000 0.484 242 L N 4.827 125.934 121.223 -0.193 0.000 2.046 242 L HA -0.160 4.181 4.340 0.002 0.000 0.208 242 L C 0.832 177.525 176.870 -0.295 0.000 1.077 242 L CA 1.521 56.143 54.840 -0.365 0.000 0.747 242 L CB -0.485 41.220 42.059 -0.590 0.000 0.896 242 L HN 0.680 nan 8.230 nan 0.000 0.432 243 H N -2.203 116.888 119.070 0.036 0.000 2.476 243 H HA 0.126 4.684 4.556 0.003 0.000 0.256 243 H C -0.852 174.541 175.328 0.109 0.000 1.321 243 H CA -0.581 55.505 56.048 0.064 0.000 1.056 243 H CB -0.022 29.754 29.762 0.024 0.000 1.643 243 H HN 0.083 nan 8.280 nan 0.000 0.541 244 Y N 2.215 122.582 120.300 0.111 0.000 2.531 244 Y HA 0.056 4.607 4.550 0.003 0.000 0.347 244 Y C 0.930 176.902 175.900 0.121 0.000 1.024 244 Y CA -0.134 58.025 58.100 0.098 0.000 1.306 244 Y CB 0.576 39.081 38.460 0.074 0.000 1.149 244 Y HN 0.353 nan 8.280 nan 0.000 0.527 245 T N -0.228 114.121 114.554 -0.341 0.000 3.043 245 T HA 0.175 4.527 4.350 0.002 0.000 0.272 245 T C 0.905 175.384 174.700 -0.369 0.000 0.990 245 T CA -0.001 61.953 62.100 -0.243 0.000 0.897 245 T CB 0.108 68.948 68.868 -0.048 0.000 1.111 245 T HN 0.505 nan 8.240 nan 0.000 0.529 246 E N 2.401 122.186 120.200 -0.692 0.000 2.106 246 E HA 0.034 4.386 4.350 0.002 0.000 0.192 246 E C 0.505 176.973 176.600 -0.222 0.000 0.984 246 E CA 0.529 56.693 56.400 -0.394 0.000 0.806 246 E CB -0.293 29.227 29.700 -0.300 0.000 0.750 246 E HN 0.420 nan 8.360 nan 0.000 0.458 247 N N 1.651 120.171 118.700 -0.301 0.000 2.716 247 N HA -0.209 4.532 4.740 0.002 0.000 0.250 247 N C -0.568 175.132 175.510 0.317 0.000 1.033 247 N CA 1.421 54.573 53.050 0.170 0.000 0.727 247 N CB -1.573 36.993 38.487 0.131 0.000 0.950 247 N HN 0.627 nan 8.380 nan 0.000 0.541 251 M N 3.974 123.373 119.600 -0.335 0.000 2.185 251 M HA 0.399 4.881 4.480 0.002 0.000 0.357 251 M C 0.034 176.230 176.300 -0.174 0.000 1.260 251 M CA 0.021 55.203 55.300 -0.197 0.000 1.124 251 M CB 0.830 33.343 32.600 -0.145 0.000 1.600 251 M HN 0.214 nan 8.290 nan 0.000 0.467 252 R N 1.503 121.918 120.500 -0.140 0.000 2.514 252 R HA 0.273 4.614 4.340 0.002 0.000 0.301 252 R C -0.991 175.252 176.300 -0.096 0.000 0.962 252 R CA -0.953 55.078 56.100 -0.115 0.000 0.882 252 R CB 1.317 31.555 30.300 -0.102 0.000 1.143 252 R HN 0.636 nan 8.270 nan 0.000 0.452 253 D N 0.494 120.845 120.400 -0.081 0.000 2.533 253 D HA 0.059 4.700 4.640 0.002 0.000 0.236 253 D C 1.159 177.419 176.300 -0.066 0.000 1.137 253 D CA 2.166 56.125 54.000 -0.069 0.000 0.867 253 D CB 0.387 41.153 40.800 -0.056 0.000 1.170 253 D HN 0.725 nan 8.370 nan 0.000 0.474 254 G N 3.040 111.799 108.800 -0.069 0.000 2.232 254 G HA2 -0.217 3.744 3.960 0.002 0.000 0.226 254 G HA3 -0.217 3.744 3.960 0.002 0.000 0.226 254 G C -0.008 174.851 174.900 -0.068 0.000 0.996 254 G CA 0.080 45.144 45.100 -0.061 0.000 0.626 254 G HN 0.627 nan 8.290 nan 0.000 0.509 255 D N 0.501 120.850 120.400 -0.085 0.000 2.294 255 D HA 0.649 5.290 4.640 0.002 0.000 0.250 255 D C 0.940 177.162 176.300 -0.130 0.000 1.058 255 D CA -0.329 53.616 54.000 -0.092 0.000 0.950 255 D CB 1.231 41.972 40.800 -0.099 0.000 1.158 255 D HN 0.287 nan 8.370 nan 0.000 0.453 256 L N 0.485 121.637 121.223 -0.119 0.000 2.421 256 L HA 0.479 4.820 4.340 0.002 0.000 0.263 256 L C 0.041 176.779 176.870 -0.221 0.000 1.122 256 L CA -0.847 53.891 54.840 -0.172 0.000 0.804 256 L CB 1.333 43.352 42.059 -0.066 0.000 1.150 256 L HN 0.001 nan 8.230 nan 0.000 0.457 257 V N 3.877 123.558 119.914 -0.389 0.000 2.531 257 V HA 0.437 4.558 4.120 0.002 0.000 0.301 257 V C -0.783 175.101 176.094 -0.350 0.000 1.034 257 V CA -0.578 61.491 62.300 -0.385 0.000 0.865 257 V CB 1.938 33.487 31.823 -0.456 0.000 0.995 257 V HN 0.568 nan 8.190 nan 0.000 0.424 258 L N 7.803 128.965 121.223 -0.101 0.000 2.265 258 L HA 0.640 4.982 4.340 0.002 0.000 0.289 258 L C -0.869 176.077 176.870 0.126 0.000 1.033 258 L CA -0.331 54.543 54.840 0.057 0.000 0.814 258 L CB 0.939 43.081 42.059 0.138 0.000 1.203 258 L HN 0.627 nan 8.230 nan 0.000 0.423 259 I N 4.748 125.449 120.570 0.219 0.000 2.382 259 I HA 0.287 4.459 4.170 0.002 0.000 0.285 259 I C -0.960 175.412 176.117 0.424 0.000 1.007 259 I CA -0.477 60.990 61.300 0.278 0.000 1.142 259 I CB 1.588 39.743 38.000 0.259 0.000 1.289 259 I HN 0.513 nan 8.210 nan 0.000 0.453 260 D N 6.513 127.152 120.400 0.398 0.000 2.414 260 D HA 0.703 5.344 4.640 0.002 0.000 0.232 260 D C -0.993 175.652 176.300 0.574 0.000 1.070 260 D CA -0.079 54.224 54.000 0.505 0.000 0.839 260 D CB 1.764 42.816 40.800 0.420 0.000 1.079 260 D HN 0.671 nan 8.370 nan 0.000 0.521 261 A N 2.225 125.441 122.820 0.661 0.000 2.547 261 A HA 0.819 5.140 4.320 0.002 0.000 0.297 261 A C -0.531 177.388 177.584 0.558 0.000 1.056 261 A CA -0.445 51.858 52.037 0.442 0.000 0.688 261 A CB 1.892 21.064 19.000 0.287 0.000 1.282 261 A HN 0.513 nan 8.150 nan 0.000 0.400 262 G N -0.234 108.629 108.800 0.104 0.000 2.746 262 G HA2 0.613 4.575 3.960 0.002 0.000 0.297 262 G HA3 0.613 4.575 3.960 0.002 0.000 0.297 262 G C -0.221 174.398 174.900 -0.469 0.000 1.426 262 G CA 0.126 45.250 45.100 0.040 0.000 0.989 262 G HN 1.935 nan 8.290 nan 0.000 0.520 263 C N 0.350 119.105 119.300 -0.908 0.000 2.422 263 C HA 0.848 5.309 4.460 0.002 0.000 0.364 263 C C 0.239 175.022 174.990 -0.345 0.000 1.251 263 C CA -0.874 57.488 59.018 -1.093 0.000 2.441 263 C CB 1.186 28.216 27.740 -1.183 0.000 2.393 263 C HN 0.808 nan 8.230 nan 0.000 0.606 264 E N 0.571 120.652 120.200 -0.198 0.000 2.114 264 E HA 0.413 4.765 4.350 0.002 0.000 0.266 264 E C -1.911 174.727 176.600 0.064 0.000 0.896 264 E CA -0.352 56.026 56.400 -0.037 0.000 0.750 264 E CB 0.829 30.505 29.700 -0.041 0.000 1.121 264 E HN 0.741 nan 8.360 nan 0.000 0.413 265 Y N 5.145 125.442 120.300 -0.005 0.000 2.326 265 Y HA 0.232 4.784 4.550 0.002 0.000 0.331 265 Y C -0.526 175.469 175.900 0.159 0.000 0.962 265 Y CA -1.064 57.067 58.100 0.051 0.000 1.167 265 Y CB 0.864 39.348 38.460 0.040 0.000 1.148 265 Y HN 0.493 nan 8.280 nan 0.000 0.463 266 K N 4.408 124.641 120.400 -0.278 0.000 3.016 266 K HA -0.237 4.084 4.320 0.002 0.000 0.262 266 K C 0.957 177.651 176.600 0.156 0.000 1.043 266 K CA 1.154 57.425 56.287 -0.027 0.000 0.761 266 K CB -1.914 30.552 32.500 -0.056 0.000 1.230 266 K HN 1.476 nan 8.250 nan 0.000 0.485 267 G N -1.611 107.103 108.800 -0.143 0.000 2.217 267 G HA2 -0.361 3.600 3.960 0.002 0.000 0.246 267 G HA3 -0.361 3.600 3.960 0.002 0.000 0.246 267 G C -0.046 174.655 174.900 -0.333 0.000 0.990 267 G CA 0.425 45.270 45.100 -0.426 0.000 0.627 267 G HN 0.300 nan 8.290 nan 0.000 0.522 268 Y N 1.314 121.628 120.300 0.023 0.000 2.334 268 Y HA 0.658 5.210 4.550 0.004 0.000 0.328 268 Y C 0.721 176.657 175.900 0.061 0.000 1.130 268 Y CA -0.190 57.951 58.100 0.068 0.000 1.163 268 Y CB 1.712 40.241 38.460 0.114 0.000 1.207 268 Y HN 0.441 nan 8.280 nan 0.000 0.471 269 A N 2.068 125.005 122.820 0.196 0.000 2.301 269 A HA 0.651 4.972 4.320 0.002 0.000 0.298 269 A C 0.443 178.127 177.584 0.167 0.000 1.185 269 A CA -0.123 52.003 52.037 0.149 0.000 0.830 269 A CB -0.069 19.022 19.000 0.151 0.000 1.112 269 A HN 0.890 nan 8.150 nan 0.000 0.508 270 G N 0.373 109.241 108.800 0.113 0.000 2.476 270 G HA2 0.495 4.456 3.960 0.002 0.000 0.286 270 G HA3 0.495 4.456 3.960 0.002 0.000 0.286 270 G C -0.925 174.122 174.900 0.246 0.000 1.177 270 G CA -0.077 45.096 45.100 0.121 0.000 0.870 270 G HN 0.665 nan 8.290 nan 0.000 0.528 271 D N 0.340 120.894 120.400 0.256 0.000 2.351 271 D HA 0.221 4.862 4.640 0.002 0.000 0.235 271 D C -0.690 175.755 176.300 0.241 0.000 1.331 271 D CA -0.347 53.868 54.000 0.359 0.000 0.959 271 D CB 0.175 41.140 40.800 0.275 0.000 1.432 271 D HN 0.253 nan 8.370 nan 0.000 0.544 272 I N 1.550 122.273 120.570 0.256 0.000 2.474 272 I HA 0.441 4.613 4.170 0.002 0.000 0.294 272 I C -0.040 176.148 176.117 0.118 0.000 1.005 272 I CA -0.586 60.724 61.300 0.017 0.000 1.113 272 I CB 2.403 40.180 38.000 -0.371 0.000 1.289 272 I HN 0.085 nan 8.210 nan 0.000 0.436 273 T N 5.415 120.038 114.554 0.116 0.000 2.824 273 T HA 0.553 4.905 4.350 0.002 0.000 0.282 273 T C -0.441 174.393 174.700 0.223 0.000 0.993 273 T CA -0.843 61.410 62.100 0.255 0.000 0.967 273 T CB 1.390 70.412 68.868 0.256 0.000 0.960 273 T HN 0.342 nan 8.240 nan 0.000 0.441 274 R N 1.765 122.493 120.500 0.380 0.000 2.686 274 R HA 0.661 5.003 4.340 0.002 0.000 0.286 274 R C -0.858 175.733 176.300 0.484 0.000 0.969 274 R CA -0.709 55.648 56.100 0.430 0.000 0.898 274 R CB 2.099 32.683 30.300 0.473 0.000 1.183 274 R HN 0.597 nan 8.270 nan 0.000 0.456 275 T N 3.566 118.412 114.554 0.486 0.000 2.829 275 T HA 0.742 5.093 4.350 0.002 0.000 0.280 275 T C -0.617 174.356 174.700 0.456 0.000 0.999 275 T CA -0.524 61.793 62.100 0.361 0.000 0.983 275 T CB 0.694 69.765 68.868 0.338 0.000 0.968 275 T HN 0.470 nan 8.240 nan 0.000 0.446 276 F N 0.634 120.627 119.950 0.072 0.000 2.713 276 F HA 0.730 5.258 4.527 0.002 0.000 0.311 276 F C -3.207 172.399 175.800 -0.324 0.000 1.141 276 F CA -2.927 54.963 58.000 -0.184 0.000 0.939 276 F CB 0.589 39.528 39.000 -0.101 0.000 1.325 276 F HN 0.207 nan 8.300 nan 0.000 0.453 277 P HA 0.143 nan 4.420 nan 0.000 0.281 277 P C 0.660 177.876 177.300 -0.140 0.000 1.252 277 P CA -0.183 62.691 63.100 -0.376 0.000 0.778 277 P CB 2.003 33.389 31.700 -0.524 0.000 0.895 278 V N 2.805 122.623 119.914 -0.159 0.000 2.392 278 V HA -0.256 3.865 4.120 0.002 0.000 0.249 278 V C 1.925 177.997 176.094 -0.038 0.000 1.059 278 V CA 2.549 64.800 62.300 -0.082 0.000 1.051 278 V CB -1.385 30.368 31.823 -0.117 0.000 0.658 278 V HN 0.667 nan 8.190 nan 0.000 0.455 279 N N 0.167 118.826 118.700 -0.069 0.000 2.314 279 N HA 0.206 4.948 4.740 0.002 0.000 0.200 279 N C 1.244 176.722 175.510 -0.053 0.000 1.135 279 N CA 0.786 53.804 53.050 -0.054 0.000 0.835 279 N CB 0.410 38.863 38.487 -0.057 0.000 0.989 279 N HN 0.417 nan 8.380 nan 0.000 0.478 280 G N -0.477 108.285 108.800 -0.063 0.000 2.179 280 G HA2 -0.337 3.624 3.960 0.002 0.000 0.260 280 G HA3 -0.337 3.624 3.960 0.002 0.000 0.260 280 G C -0.102 174.745 174.900 -0.088 0.000 0.977 280 G CA 0.582 45.643 45.100 -0.066 0.000 0.641 280 G HN 0.688 nan 8.290 nan 0.000 0.533 281 K N -0.031 120.300 120.400 -0.115 0.000 2.578 281 K HA 0.647 4.969 4.320 0.002 0.000 0.250 281 K C -0.178 176.379 176.600 -0.071 0.000 0.955 281 K CA -0.955 55.302 56.287 -0.050 0.000 0.825 281 K CB 0.425 32.920 32.500 -0.007 0.000 1.151 281 K HN -0.018 nan 8.250 nan 0.000 0.432 282 F N 2.577 122.505 119.950 -0.037 0.000 2.572 282 F HA 0.057 4.585 4.527 0.002 0.000 0.370 282 F C 1.513 177.297 175.800 -0.026 0.000 1.103 282 F CA 0.544 58.518 58.000 -0.043 0.000 1.286 282 F CB 0.649 39.603 39.000 -0.077 0.000 1.105 282 F HN 0.559 nan 8.300 nan 0.000 0.583 283 T N -0.191 114.461 114.554 0.164 0.000 2.788 283 T HA 0.085 4.436 4.350 0.002 0.000 0.287 283 T C 1.026 175.793 174.700 0.112 0.000 1.007 283 T CA -0.608 61.551 62.100 0.098 0.000 1.005 283 T CB 1.078 69.975 68.868 0.049 0.000 1.012 283 T HN 0.768 nan 8.240 nan 0.000 0.530 284 Q N 0.412 120.250 119.800 0.063 0.000 2.061 284 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 284 Q C 2.426 178.476 176.000 0.083 0.000 0.984 284 Q CA 1.752 57.588 55.803 0.055 0.000 0.846 284 Q CB -0.779 27.976 28.738 0.029 0.000 0.902 284 Q HN 0.910 nan 8.270 nan 0.000 0.421 285 A N 0.473 123.333 122.820 0.067 0.000 1.902 285 A HA -0.248 4.073 4.320 0.002 0.000 0.217 285 A C 1.948 179.652 177.584 0.201 0.000 1.181 285 A CA 1.664 53.767 52.037 0.109 0.000 0.623 285 A CB -0.583 18.373 19.000 -0.075 0.000 0.818 285 A HN 0.537 nan 8.150 nan 0.000 0.443 286 Q N -1.231 118.674 119.800 0.174 0.000 2.050 286 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 286 Q C 2.381 178.528 176.000 0.244 0.000 0.980 286 Q CA 1.740 57.689 55.803 0.244 0.000 0.840 286 Q CB -0.200 28.718 28.738 0.301 0.000 0.898 286 Q HN 0.543 nan 8.270 nan 0.000 0.424 287 R N 1.313 121.908 120.500 0.157 0.000 2.091 287 R HA -0.171 4.170 4.340 0.002 0.000 0.238 287 R C 1.650 177.964 176.300 0.023 0.000 1.136 287 R CA 1.796 57.876 56.100 -0.033 0.000 0.959 287 R CB -0.155 30.103 30.300 -0.069 0.000 0.856 287 R HN 0.307 nan 8.270 nan 0.000 0.437 288 E N -0.531 119.711 120.200 0.070 0.000 2.077 288 E HA -0.157 4.194 4.350 0.002 0.000 0.193 288 E C 1.716 178.307 176.600 -0.015 0.000 0.989 288 E CA 1.265 57.690 56.400 0.042 0.000 0.800 288 E CB -0.043 29.728 29.700 0.118 0.000 0.746 288 E HN 0.278 nan 8.360 nan 0.000 0.452 289 I N -0.047 120.536 120.570 0.021 0.000 2.333 289 I HA -0.203 3.968 4.170 0.002 0.000 0.246 289 I C 2.194 178.288 176.117 -0.038 0.000 1.106 289 I CA 1.099 62.367 61.300 -0.052 0.000 1.411 289 I CB -1.096 36.898 38.000 -0.011 0.000 1.082 289 I HN 0.163 nan 8.210 nan 0.000 0.420 290 Y N 2.543 122.800 120.300 -0.072 0.000 2.128 290 Y HA -0.301 4.250 4.550 0.002 0.000 0.284 290 Y C 2.264 178.082 175.900 -0.137 0.000 1.154 290 Y CA 1.974 60.016 58.100 -0.096 0.000 1.149 290 Y CB -0.134 38.228 38.460 -0.164 0.000 0.976 290 Y HN 0.200 nan 8.280 nan 0.000 0.505 291 D N 0.160 120.562 120.400 0.004 0.000 2.149 291 D HA -0.209 4.433 4.640 0.002 0.000 0.198 291 D C 2.223 178.439 176.300 -0.140 0.000 0.990 291 D CA 1.801 55.767 54.000 -0.057 0.000 0.839 291 D CB -0.363 40.411 40.800 -0.044 0.000 0.948 291 D HN 0.466 nan 8.370 nan 0.000 0.460 292 I N 0.190 120.663 120.570 -0.161 0.000 2.202 292 I HA -0.215 3.956 4.170 0.002 0.000 0.242 292 I C 2.318 178.290 176.117 -0.241 0.000 1.091 292 I CA 0.601 61.788 61.300 -0.188 0.000 1.368 292 I CB -0.164 37.718 38.000 -0.197 0.000 1.058 292 I HN -0.097 nan 8.210 nan 0.000 0.410 293 V N 0.668 120.402 119.914 -0.301 0.000 2.358 293 V HA -0.253 3.868 4.120 0.002 0.000 0.246 293 V C 2.358 178.250 176.094 -0.337 0.000 1.047 293 V CA 1.509 63.597 62.300 -0.353 0.000 1.035 293 V CB -0.541 31.037 31.823 -0.409 0.000 0.658 293 V HN 0.353 nan 8.190 nan 0.000 0.452 294 L N 0.377 121.371 121.223 -0.382 0.000 2.056 294 L HA -0.125 4.216 4.340 0.002 0.000 0.207 294 L C 2.433 179.208 176.870 -0.158 0.000 1.078 294 L CA 2.176 56.854 54.840 -0.270 0.000 0.749 294 L CB -0.730 41.203 42.059 -0.211 0.000 0.901 294 L HN 0.435 nan 8.230 nan 0.000 0.433 295 E N -0.986 119.125 120.200 -0.149 0.000 2.085 295 E HA -0.218 4.133 4.350 0.002 0.000 0.194 295 E C 2.053 178.577 176.600 -0.126 0.000 0.994 295 E CA 1.454 57.785 56.400 -0.116 0.000 0.801 295 E CB -0.025 29.608 29.700 -0.111 0.000 0.743 295 E HN 0.586 nan 8.360 nan 0.000 0.453 296 S N 0.725 116.326 115.700 -0.165 0.000 2.359 296 S HA -0.189 4.283 4.470 0.002 0.000 0.224 296 S C 1.831 176.350 174.600 -0.135 0.000 1.035 296 S CA 1.161 59.256 58.200 -0.175 0.000 1.018 296 S CB -0.345 62.705 63.200 -0.250 0.000 0.876 296 S HN 0.275 nan 8.310 nan 0.000 0.448 297 L N 1.895 123.045 121.223 -0.122 0.000 2.027 297 L HA -0.041 4.300 4.340 0.002 0.000 0.206 297 L C 2.089 178.937 176.870 -0.037 0.000 1.074 297 L CA 1.819 56.620 54.840 -0.064 0.000 0.745 297 L CB -0.790 41.233 42.059 -0.061 0.000 0.898 297 L HN 0.240 nan 8.230 nan 0.000 0.433 298 E N -1.203 118.967 120.200 -0.049 0.000 2.077 298 E HA -0.194 4.158 4.350 0.002 0.000 0.193 298 E C 1.936 178.515 176.600 -0.035 0.000 0.989 298 E CA 1.747 58.129 56.400 -0.030 0.000 0.800 298 E CB -0.179 29.501 29.700 -0.033 0.000 0.746 298 E HN 0.537 nan 8.360 nan 0.000 0.452 299 T N 0.410 114.928 114.554 -0.060 0.000 2.708 299 T HA -0.119 4.232 4.350 0.002 0.000 0.266 299 T C 2.126 176.774 174.700 -0.087 0.000 1.037 299 T CA 1.299 63.356 62.100 -0.072 0.000 1.146 299 T CB -0.184 68.629 68.868 -0.091 0.000 0.865 299 T HN 0.045 nan 8.240 nan 0.000 0.435 300 S N 1.458 117.099 115.700 -0.097 0.000 2.370 300 S HA -0.012 4.460 4.470 0.002 0.000 0.226 300 S C 2.026 176.615 174.600 -0.019 0.000 1.033 300 S CA 0.936 59.052 58.200 -0.140 0.000 1.011 300 S CB -0.504 62.654 63.200 -0.070 0.000 0.852 300 S HN 0.355 nan 8.310 nan 0.000 0.457 301 L N 0.788 122.042 121.223 0.051 0.000 2.083 301 L HA -0.081 4.260 4.340 0.002 0.000 0.209 301 L C 2.730 179.639 176.870 0.064 0.000 1.083 301 L CA 1.140 56.037 54.840 0.096 0.000 0.752 301 L CB -0.390 41.706 42.059 0.062 0.000 0.899 301 L HN 0.215 nan 8.230 nan 0.000 0.433 302 R N -0.163 120.347 120.500 0.016 0.000 2.075 302 R HA -0.093 4.248 4.340 0.002 0.000 0.232 302 R C 2.256 178.557 176.300 0.002 0.000 1.126 302 R CA 1.154 57.257 56.100 0.006 0.000 0.963 302 R CB -0.251 30.041 30.300 -0.014 0.000 0.858 302 R HN 0.347 nan 8.270 nan 0.000 0.435 303 L N -0.657 120.540 121.223 -0.043 0.000 2.131 303 L HA -0.040 4.301 4.340 0.002 0.000 0.206 303 L C 0.418 177.273 176.870 -0.026 0.000 1.087 303 L CA 0.256 55.050 54.840 -0.077 0.000 0.767 303 L CB -0.251 41.701 42.059 -0.178 0.000 0.917 303 L HN 0.061 nan 8.230 nan 0.000 0.441 304 Y N 2.122 122.429 120.300 0.013 0.000 2.632 304 Y HA 0.111 4.663 4.550 0.002 0.000 0.329 304 Y C 0.712 176.630 175.900 0.030 0.000 1.174 304 Y CA 0.066 58.181 58.100 0.025 0.000 1.469 304 Y CB 0.053 38.530 38.460 0.027 0.000 1.242 304 Y HN 0.211 nan 8.280 nan 0.000 0.540 305 R N 2.579 123.225 120.500 0.243 0.000 2.774 305 R HA 0.434 4.775 4.340 0.002 0.000 0.279 305 R C -3.616 172.766 176.300 0.136 0.000 1.022 305 R CA -2.147 54.039 56.100 0.144 0.000 0.855 305 R CB 0.750 31.108 30.300 0.096 0.000 1.279 305 R HN 0.190 nan 8.270 nan 0.000 0.485 306 P HA 0.121 nan 4.420 nan 0.000 0.268 306 P C 0.538 177.895 177.300 0.094 0.000 1.204 306 P CA 1.692 64.853 63.100 0.102 0.000 0.768 306 P CB 0.769 32.520 31.700 0.085 0.000 0.842 307 G N 0.712 109.572 108.800 0.101 0.000 2.254 307 G HA2 -0.207 3.754 3.960 0.002 0.000 0.225 307 G HA3 -0.207 3.754 3.960 0.002 0.000 0.225 307 G C 0.557 175.508 174.900 0.085 0.000 1.003 307 G CA 0.333 45.483 45.100 0.084 0.000 0.622 307 G HN 0.769 nan 8.290 nan 0.000 0.507 308 T N 0.134 114.749 114.554 0.102 0.000 2.888 308 T HA 0.744 5.096 4.350 0.002 0.000 0.283 308 T C 0.553 175.338 174.700 0.142 0.000 1.013 308 T CA 1.074 63.232 62.100 0.095 0.000 0.938 308 T CB 1.178 70.083 68.868 0.062 0.000 1.298 308 T HN 1.536 nan 8.240 nan 0.000 0.580 309 S N -0.839 114.944 115.700 0.138 0.000 2.638 309 S HA 0.476 4.948 4.470 0.002 0.000 0.274 309 S C 1.126 175.849 174.600 0.205 0.000 1.157 309 S CA -0.870 57.438 58.200 0.180 0.000 0.826 309 S CB 0.560 63.839 63.200 0.132 0.000 1.139 309 S HN 0.595 nan 8.310 nan 0.000 0.474 310 I N 0.564 121.274 120.570 0.234 0.000 2.226 310 I HA -0.138 4.033 4.170 0.002 0.000 0.245 310 I C 2.397 178.572 176.117 0.096 0.000 1.100 310 I CA 1.130 62.564 61.300 0.223 0.000 1.374 310 I CB -0.387 37.679 38.000 0.110 0.000 1.057 310 I HN 0.623 nan 8.210 nan 0.000 0.413 311 L N 1.086 122.348 121.223 0.066 0.000 2.012 311 L HA -0.262 4.079 4.340 0.002 0.000 0.210 311 L C 2.448 179.326 176.870 0.013 0.000 1.073 311 L CA 2.034 56.893 54.840 0.033 0.000 0.748 311 L CB -0.701 41.379 42.059 0.035 0.000 0.891 311 L HN 0.242 nan 8.230 nan 0.000 0.431 312 E N -1.153 119.055 120.200 0.013 0.000 2.051 312 E HA -0.185 4.166 4.350 0.002 0.000 0.192 312 E C 2.060 178.619 176.600 -0.069 0.000 0.991 312 E CA 1.667 58.056 56.400 -0.018 0.000 0.799 312 E CB -0.033 29.664 29.700 -0.005 0.000 0.748 312 E HN 0.401 nan 8.360 nan 0.000 0.449 313 V N 0.636 120.476 119.914 -0.123 0.000 2.427 313 V HA -0.230 3.891 4.120 0.002 0.000 0.248 313 V C 2.340 178.344 176.094 -0.152 0.000 1.051 313 V CA 2.057 64.210 62.300 -0.246 0.000 1.048 313 V CB -0.705 30.741 31.823 -0.629 0.000 0.666 313 V HN 0.367 nan 8.190 nan 0.000 0.456 314 T N 0.565 115.081 114.554 -0.064 0.000 2.699 314 T HA -0.171 4.180 4.350 0.002 0.000 0.268 314 T C 1.919 176.598 174.700 -0.036 0.000 1.036 314 T CA 1.672 63.770 62.100 -0.004 0.000 1.147 314 T CB -0.647 68.249 68.868 0.046 0.000 0.862 314 T HN 0.641 nan 8.240 nan 0.000 0.446 315 G N 1.503 110.274 108.800 -0.048 0.000 2.422 315 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 315 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 315 G C 1.557 176.405 174.900 -0.087 0.000 1.146 315 G CA 0.584 45.647 45.100 -0.061 0.000 0.769 315 G HN 0.401 nan 8.290 nan 0.000 0.547 316 E N 0.447 120.590 120.200 -0.095 0.000 2.072 316 E HA -0.073 4.278 4.350 0.002 0.000 0.191 316 E C 2.855 179.381 176.600 -0.125 0.000 0.985 316 E CA 0.692 57.029 56.400 -0.106 0.000 0.801 316 E CB -0.654 28.977 29.700 -0.115 0.000 0.750 316 E HN 0.323 nan 8.360 nan 0.000 0.452 317 V N 1.275 121.109 119.914 -0.133 0.000 2.343 317 V HA -0.204 3.917 4.120 0.002 0.000 0.247 317 V C 2.589 178.566 176.094 -0.194 0.000 1.051 317 V CA 1.201 63.401 62.300 -0.166 0.000 1.036 317 V CB -0.473 31.252 31.823 -0.162 0.000 0.654 317 V HN 0.055 nan 8.190 nan 0.000 0.451 318 V N 0.126 119.925 119.914 -0.193 0.000 2.332 318 V HA -0.314 3.807 4.120 0.002 0.000 0.248 318 V C 2.572 178.527 176.094 -0.231 0.000 1.055 318 V CA 2.567 64.676 62.300 -0.317 0.000 1.038 318 V CB -0.789 30.786 31.823 -0.414 0.000 0.651 318 V HN 0.542 nan 8.190 nan 0.000 0.450 319 R N -0.013 120.391 120.500 -0.161 0.000 2.073 319 R HA -0.143 4.199 4.340 0.002 0.000 0.234 319 R C 2.269 178.501 176.300 -0.114 0.000 1.134 319 R CA 1.896 57.926 56.100 -0.116 0.000 0.952 319 R CB -0.360 29.886 30.300 -0.091 0.000 0.850 319 R HN 0.472 nan 8.270 nan 0.000 0.433 320 I N 0.504 120.996 120.570 -0.128 0.000 2.208 320 I HA -0.342 3.830 4.170 0.002 0.000 0.245 320 I C 2.505 178.538 176.117 -0.141 0.000 1.097 320 I CA 1.565 62.787 61.300 -0.130 0.000 1.363 320 I CB -0.176 37.737 38.000 -0.144 0.000 1.051 320 I HN 0.313 nan 8.210 nan 0.000 0.413 321 M N -0.332 119.170 119.600 -0.162 0.000 2.099 321 M HA -0.174 4.308 4.480 0.002 0.000 0.262 321 M C 2.402 178.641 176.300 -0.100 0.000 1.067 321 M CA 1.571 56.780 55.300 -0.151 0.000 1.124 321 M CB -0.315 32.195 32.600 -0.150 0.000 1.353 321 M HN 0.067 nan 8.290 nan 0.000 0.410 322 V N -0.200 119.669 119.914 -0.075 0.000 2.295 322 V HA -0.255 3.866 4.120 0.002 0.000 0.246 322 V C 2.325 178.385 176.094 -0.057 0.000 1.049 322 V CA 2.126 64.407 62.300 -0.033 0.000 1.024 322 V CB -0.834 30.981 31.823 -0.014 0.000 0.648 322 V HN 0.444 nan 8.190 nan 0.000 0.447 323 S N 0.803 116.460 115.700 -0.071 0.000 2.359 323 S HA -0.171 4.300 4.470 0.002 0.000 0.224 323 S C 2.106 176.654 174.600 -0.086 0.000 1.035 323 S CA 1.526 59.684 58.200 -0.070 0.000 1.018 323 S CB -0.919 62.239 63.200 -0.070 0.000 0.876 323 S HN 0.685 nan 8.310 nan 0.000 0.448 324 G N 1.628 110.363 108.800 -0.109 0.000 2.418 324 G HA2 -0.116 3.845 3.960 0.002 0.000 0.217 324 G HA3 -0.116 3.845 3.960 0.002 0.000 0.217 324 G C 1.349 176.151 174.900 -0.164 0.000 1.158 324 G CA 0.614 45.635 45.100 -0.132 0.000 0.771 324 G HN 0.434 nan 8.290 nan 0.000 0.545 325 L N 0.243 121.360 121.223 -0.176 0.000 2.141 325 L HA -0.052 4.289 4.340 0.002 0.000 0.209 325 L C 2.966 179.734 176.870 -0.169 0.000 1.094 325 L CA 0.241 54.942 54.840 -0.231 0.000 0.763 325 L CB -0.374 41.541 42.059 -0.239 0.000 0.908 325 L HN 0.087 nan 8.230 nan 0.000 0.437 326 V N -0.225 119.627 119.914 -0.103 0.000 2.295 326 V HA -0.256 3.866 4.120 0.002 0.000 0.246 326 V C 2.552 178.605 176.094 -0.067 0.000 1.049 326 V CA 1.516 63.776 62.300 -0.067 0.000 1.024 326 V CB -0.542 31.256 31.823 -0.041 0.000 0.648 326 V HN 0.397 nan 8.190 nan 0.000 0.447 327 K N 0.108 120.462 120.400 -0.076 0.000 2.113 327 K HA -0.115 4.206 4.320 0.002 0.000 0.208 327 K C 1.909 178.472 176.600 -0.062 0.000 1.047 327 K CA 1.366 57.615 56.287 -0.062 0.000 0.928 327 K CB -0.459 32.002 32.500 -0.065 0.000 0.716 327 K HN 0.420 nan 8.250 nan 0.000 0.446 328 L N -0.312 120.844 121.223 -0.112 0.000 2.558 328 L HA 0.072 4.413 4.340 0.002 0.000 0.225 328 L C 1.141 177.977 176.870 -0.056 0.000 1.128 328 L CA 0.455 55.225 54.840 -0.118 0.000 0.868 328 L CB -0.283 41.560 42.059 -0.361 0.000 1.006 328 L HN 0.378 nan 8.230 nan 0.000 0.454 329 G N 0.409 109.173 108.800 -0.060 0.000 2.143 329 G HA2 -0.299 3.662 3.960 0.002 0.000 0.248 329 G HA3 -0.299 3.662 3.960 0.002 0.000 0.248 329 G C 0.761 175.640 174.900 -0.035 0.000 0.991 329 G CA 0.484 45.573 45.100 -0.018 0.000 0.689 329 G HN 0.380 nan 8.290 nan 0.000 0.522 330 I N -0.558 119.930 120.570 -0.137 0.000 2.406 330 I HA 0.208 4.380 4.170 0.002 0.000 0.249 330 I C 1.443 177.504 176.117 -0.095 0.000 1.122 330 I CA 0.866 62.055 61.300 -0.185 0.000 1.431 330 I CB -0.036 37.693 38.000 -0.452 0.000 1.087 330 I HN 0.145 nan 8.210 nan 0.000 0.424 331 L N 0.526 121.705 121.223 -0.073 0.000 2.333 331 L HA 0.479 4.820 4.340 0.002 0.000 0.269 331 L C -0.591 176.282 176.870 0.006 0.000 1.010 331 L CA -0.728 54.119 54.840 0.012 0.000 0.818 331 L CB 1.778 43.856 42.059 0.030 0.000 1.306 331 L HN -0.071 nan 8.230 nan 0.000 0.430 332 K N 1.352 121.768 120.400 0.027 0.000 2.471 332 K HA 0.788 5.110 4.320 0.002 0.000 0.252 332 K C -0.431 176.180 176.600 0.020 0.000 0.938 332 K CA -0.618 55.680 56.287 0.018 0.000 0.796 332 K CB 2.480 34.993 32.500 0.022 0.000 1.161 332 K HN 0.836 nan 8.250 nan 0.000 0.425 333 G N 1.957 110.764 108.800 0.012 0.000 2.325 333 G HA2 -0.121 3.841 3.960 0.002 0.000 0.285 333 G HA3 -0.121 3.841 3.960 0.002 0.000 0.285 333 G C -1.896 173.008 174.900 0.006 0.000 1.303 333 G CA -0.993 44.114 45.100 0.011 0.000 0.970 333 G HN 0.637 nan 8.290 nan 0.000 0.490 334 D N -0.745 119.659 120.400 0.007 0.000 2.308 334 D HA 0.481 5.123 4.640 0.002 0.000 0.251 334 D C 1.660 177.962 176.300 0.004 0.000 1.127 334 D CA 0.105 54.106 54.000 0.003 0.000 0.876 334 D CB 1.634 42.436 40.800 0.003 0.000 1.176 334 D HN 0.347 nan 8.370 nan 0.000 0.446 335 V N 3.705 123.617 119.914 -0.003 0.000 2.287 335 V HA -0.238 3.883 4.120 0.002 0.000 0.248 335 V C 1.591 177.683 176.094 -0.003 0.000 1.053 335 V CA 1.844 64.140 62.300 -0.006 0.000 1.027 335 V CB -0.431 31.381 31.823 -0.019 0.000 0.646 335 V HN 0.700 nan 8.190 nan 0.000 0.447 336 D N -0.401 119.997 120.400 -0.005 0.000 2.117 336 D HA -0.152 4.490 4.640 0.002 0.000 0.197 336 D C 2.206 178.509 176.300 0.006 0.000 0.987 336 D CA 1.263 55.261 54.000 -0.003 0.000 0.829 336 D CB -0.118 40.679 40.800 -0.005 0.000 0.961 336 D HN 0.585 nan 8.370 nan 0.000 0.460 337 E N 0.402 120.607 120.200 0.009 0.000 2.072 337 E HA -0.082 4.269 4.350 0.002 0.000 0.191 337 E C 2.441 179.056 176.600 0.024 0.000 0.985 337 E CA 0.333 56.742 56.400 0.014 0.000 0.801 337 E CB -0.058 29.648 29.700 0.012 0.000 0.750 337 E HN 0.225 nan 8.360 nan 0.000 0.452 338 L N 0.788 122.028 121.223 0.029 0.000 2.042 338 L HA -0.221 4.120 4.340 0.002 0.000 0.210 338 L C 2.476 179.389 176.870 0.071 0.000 1.076 338 L CA 1.053 55.923 54.840 0.050 0.000 0.749 338 L CB -0.363 41.726 42.059 0.051 0.000 0.893 338 L HN 0.170 nan 8.230 nan 0.000 0.432 339 I N -0.253 120.346 120.570 0.049 0.000 2.179 339 I HA -0.313 3.858 4.170 0.002 0.000 0.242 339 I C 2.771 178.922 176.117 0.056 0.000 1.088 339 I CA 1.247 62.574 61.300 0.046 0.000 1.357 339 I CB -0.440 37.558 38.000 -0.003 0.000 1.051 339 I HN 0.221 nan 8.210 nan 0.000 0.409 340 A N 0.632 123.473 122.820 0.035 0.000 1.978 340 A HA -0.230 4.091 4.320 0.002 0.000 0.220 340 A C 2.077 179.683 177.584 0.036 0.000 1.170 340 A CA 1.709 53.764 52.037 0.029 0.000 0.636 340 A CB -0.606 18.405 19.000 0.017 0.000 0.810 340 A HN 0.684 nan 8.150 nan 0.000 0.448 341 Q N -0.932 118.893 119.800 0.042 0.000 2.222 341 Q HA 0.113 4.455 4.340 0.002 0.000 0.206 341 Q C -0.561 175.464 176.000 0.043 0.000 0.877 341 Q CA -0.078 55.745 55.803 0.033 0.000 0.958 341 Q CB -0.298 28.453 28.738 0.022 0.000 1.075 341 Q HN 0.513 nan 8.270 nan 0.000 0.483 342 N N 0.742 119.500 118.700 0.097 0.000 2.714 342 N HA -0.235 4.506 4.740 0.002 0.000 0.252 342 N C 0.494 176.030 175.510 0.044 0.000 1.014 342 N CA 0.832 53.971 53.050 0.148 0.000 0.735 342 N CB -0.779 37.727 38.487 0.031 0.000 0.924 342 N HN 0.610 nan 8.380 nan 0.000 0.540 343 A N 0.380 123.288 122.820 0.146 0.000 2.121 343 A HA -0.174 4.148 4.320 0.002 0.000 0.218 343 A C 1.868 179.545 177.584 0.156 0.000 1.154 343 A CA 1.451 53.550 52.037 0.103 0.000 0.679 343 A CB -0.496 18.578 19.000 0.123 0.000 0.795 343 A HN 0.718 nan 8.150 nan 0.000 0.458 344 H N -1.086 118.063 119.070 0.132 0.000 2.495 344 H HA 0.058 4.615 4.556 0.002 0.000 0.287 344 H C 1.673 177.103 175.328 0.170 0.000 1.033 344 H CA 0.915 57.102 56.048 0.231 0.000 1.307 344 H CB -0.356 29.518 29.762 0.187 0.000 1.401 344 H HN 0.313 nan 8.280 nan 0.000 0.555 345 R N 0.959 121.072 120.500 -0.645 0.000 2.119 345 R HA -0.091 4.250 4.340 0.002 0.000 0.246 345 R C -0.525 175.580 176.300 -0.326 0.000 1.146 345 R CA 1.439 57.227 56.100 -0.520 0.000 0.962 345 R CB -1.590 28.448 30.300 -0.437 0.000 0.863 345 R HN 0.443 nan 8.270 nan 0.000 0.442 346 P HA -0.122 nan 4.420 nan 0.000 0.220 346 P C 0.751 177.691 177.300 -0.600 0.000 1.144 346 P CA 1.353 64.079 63.100 -0.624 0.000 0.800 346 P CB -0.095 31.014 31.700 -0.986 0.000 0.772 347 F N -3.718 116.278 119.950 0.077 0.000 2.694 347 F HA 0.317 4.846 4.527 0.003 0.000 0.292 347 F C 0.798 176.788 175.800 0.317 0.000 1.121 347 F CA -0.067 58.030 58.000 0.161 0.000 1.352 347 F CB 0.040 39.097 39.000 0.095 0.000 1.107 347 F HN -0.247 nan 8.300 nan 0.000 0.597 348 F N 0.952 121.015 119.950 0.188 0.000 2.902 348 F HA 0.448 4.977 4.527 0.003 0.000 0.368 348 F C -0.075 175.711 175.800 -0.023 0.000 1.202 348 F CA -1.148 56.926 58.000 0.123 0.000 1.109 348 F CB 0.798 39.867 39.000 0.115 0.000 1.418 348 F HN -0.090 nan 8.300 nan 0.000 0.527 349 M N 3.390 122.825 119.600 -0.276 0.000 2.337 349 M HA 0.120 4.602 4.480 0.002 0.000 0.256 349 M C -0.397 175.676 176.300 -0.377 0.000 1.075 349 M CA 0.049 55.161 55.300 -0.312 0.000 1.024 349 M CB 0.055 32.558 32.600 -0.161 0.000 1.429 349 M HN 0.638 nan 8.290 nan 0.000 0.497 350 H N -2.217 116.548 119.070 -0.508 0.000 2.693 350 H HA 0.754 5.311 4.556 0.002 0.000 0.348 350 H C 0.256 175.279 175.328 -0.510 0.000 1.222 350 H CA -0.922 54.892 56.048 -0.389 0.000 1.270 350 H CB 0.215 29.855 29.762 -0.203 0.000 1.798 350 H HN -0.009 nan 8.280 nan 0.000 0.592 351 G N -0.219 108.532 108.800 -0.081 0.000 2.527 351 G HA2 0.192 4.153 3.960 0.002 0.000 0.248 351 G HA3 0.192 4.153 3.960 0.002 0.000 0.248 351 G C 0.360 175.376 174.900 0.193 0.000 1.231 351 G CA -0.339 44.725 45.100 -0.060 0.000 0.838 351 G HN 0.685 nan 8.290 nan 0.000 0.570 352 L N 0.394 121.749 121.223 0.219 0.000 2.156 352 L HA 0.251 4.593 4.340 0.002 0.000 0.208 352 L C 0.983 177.977 176.870 0.207 0.000 1.095 352 L CA 1.252 56.291 54.840 0.331 0.000 0.770 352 L CB -0.018 42.205 42.059 0.272 0.000 0.914 352 L HN 0.389 nan 8.230 nan 0.000 0.439 353 S N -1.923 113.834 115.700 0.095 0.000 2.536 353 S HA 0.565 5.036 4.470 0.002 0.000 0.271 353 S C -1.462 173.083 174.600 -0.091 0.000 1.134 353 S CA -0.599 57.581 58.200 -0.034 0.000 0.897 353 S CB 1.351 64.531 63.200 -0.034 0.000 1.094 353 S HN 0.539 nan 8.310 nan 0.000 0.473 354 H N -1.472 117.565 119.070 -0.054 0.000 2.865 354 H HA 0.696 5.254 4.556 0.003 0.000 0.372 354 H C -1.301 174.053 175.328 0.045 0.000 1.173 354 H CA -1.179 54.846 56.048 -0.038 0.000 1.147 354 H CB 0.300 30.057 29.762 -0.009 0.000 1.805 354 H HN 0.650 nan 8.280 nan 0.000 0.553 355 W N 1.259 122.754 121.300 0.325 0.000 2.148 355 W HA 0.314 4.974 4.660 0.001 0.000 0.347 355 W C -0.542 176.110 176.519 0.222 0.000 1.288 355 W CA -0.625 56.773 57.345 0.089 0.000 1.252 355 W CB 0.426 29.832 29.460 -0.091 0.000 1.156 355 W HN 0.440 nan 8.180 nan 0.000 0.580 356 L N 2.240 123.680 121.223 0.362 0.000 2.408 356 L HA 0.869 5.210 4.340 0.002 0.000 0.268 356 L C 0.062 177.052 176.870 0.200 0.000 0.986 356 L CA -0.011 54.992 54.840 0.273 0.000 0.820 356 L CB 1.762 43.936 42.059 0.190 0.000 1.303 356 L HN 0.627 nan 8.230 nan 0.000 0.411 357 G N 2.833 111.749 108.800 0.193 0.000 2.825 357 G HA2 0.074 4.036 3.960 0.002 0.000 0.100 357 G HA3 0.074 4.036 3.960 0.002 0.000 0.100 357 G C 0.163 175.137 174.900 0.123 0.000 1.195 357 G CA -0.085 45.157 45.100 0.237 0.000 1.317 357 G HN 0.521 nan 8.290 nan 0.000 0.632 358 L N 1.153 122.326 121.223 -0.083 0.000 2.275 358 L HA 0.205 4.547 4.340 0.002 0.000 0.215 358 L C 0.156 176.941 176.870 -0.142 0.000 1.119 358 L CA 0.973 55.640 54.840 -0.288 0.000 0.790 358 L CB -0.154 41.732 42.059 -0.288 0.000 0.919 358 L HN 0.221 nan 8.230 nan 0.000 0.443 359 D N -1.590 118.774 120.400 -0.060 0.000 2.342 359 D HA 0.096 4.737 4.640 0.002 0.000 0.243 359 D C 0.551 176.861 176.300 0.016 0.000 1.019 359 D CA -0.181 53.795 54.000 -0.040 0.000 0.864 359 D CB 3.294 44.066 40.800 -0.046 0.000 1.315 359 D HN -0.288 nan 8.370 nan 0.000 0.468 360 V N 2.272 122.168 119.914 -0.030 0.000 2.343 360 V HA -0.173 3.948 4.120 0.002 0.000 0.247 360 V C 0.430 176.515 176.094 -0.015 0.000 1.051 360 V CA 1.639 63.924 62.300 -0.024 0.000 1.036 360 V CB -0.347 31.385 31.823 -0.152 0.000 0.654 360 V HN 0.486 nan 8.190 nan 0.000 0.451 361 H N 0.762 119.751 119.070 -0.136 0.000 2.821 361 H HA 0.304 4.860 4.556 0.001 0.000 0.262 361 H C -0.595 174.756 175.328 0.039 0.000 1.402 361 H CA -0.653 55.294 56.048 -0.169 0.000 1.293 361 H CB 0.312 29.922 29.762 -0.253 0.000 1.533 361 H HN 0.397 nan 8.280 nan 0.000 0.528 362 D N 1.878 122.452 120.400 0.290 0.000 2.358 362 D HA 0.052 4.693 4.640 0.002 0.000 0.244 362 D C 0.239 176.638 176.300 0.166 0.000 1.163 362 D CA -0.558 53.550 54.000 0.179 0.000 0.945 362 D CB 1.145 42.051 40.800 0.177 0.000 1.152 362 D HN 0.268 nan 8.370 nan 0.000 0.451 363 V N -0.862 119.024 119.914 -0.047 0.000 3.237 363 V HA 0.780 4.901 4.120 0.002 0.000 0.305 363 V C 0.579 176.593 176.094 -0.134 0.000 1.096 363 V CA 0.085 62.296 62.300 -0.149 0.000 1.130 363 V CB 0.353 31.807 31.823 -0.614 0.000 1.048 363 V HN 0.844 nan 8.190 nan 0.000 0.484 364 G N 0.988 109.749 108.800 -0.066 0.000 2.535 364 G HA2 0.185 4.146 3.960 0.002 0.000 0.662 364 G HA3 0.185 4.146 3.960 0.002 0.000 0.662 364 G C -1.117 173.796 174.900 0.022 0.000 1.417 364 G CA -0.469 44.511 45.100 -0.200 0.000 0.866 364 G HN 1.380 nan 8.290 nan 0.000 0.647 365 V N 2.662 122.609 119.914 0.054 0.000 2.521 365 V HA 0.213 4.334 4.120 0.002 0.000 0.286 365 V C 1.145 177.413 176.094 0.290 0.000 1.034 365 V CA 0.395 62.800 62.300 0.176 0.000 1.045 365 V CB 0.779 32.687 31.823 0.142 0.000 0.974 365 V HN 0.693 nan 8.190 nan 0.000 0.480 366 Y N 3.147 123.665 120.300 0.363 0.000 2.490 366 Y HA 0.358 4.909 4.550 0.001 0.000 0.285 366 Y C 1.600 177.611 175.900 0.185 0.000 1.117 366 Y CA 0.930 59.200 58.100 0.284 0.000 1.262 366 Y CB -0.213 38.271 38.460 0.040 0.000 1.043 366 Y HN 0.914 nan 8.280 nan 0.000 0.553 367 G N 0.802 109.777 108.800 0.293 0.000 2.758 367 G HA2 -0.291 3.670 3.960 0.002 0.000 0.686 367 G HA3 -0.291 3.670 3.960 0.002 0.000 0.686 367 G C -0.565 174.424 174.900 0.149 0.000 1.389 367 G CA -0.503 44.712 45.100 0.191 0.000 0.845 367 G HN 0.257 nan 8.290 nan 0.000 0.572 368 Q N 0.491 120.351 119.800 0.100 0.000 2.263 368 Q HA 0.305 4.647 4.340 0.002 0.000 0.289 368 Q C 0.621 176.649 176.000 0.047 0.000 1.061 368 Q CA 0.926 56.767 55.803 0.062 0.000 0.927 368 Q CB 0.054 28.820 28.738 0.047 0.000 1.154 368 Q HN 0.644 nan 8.270 nan 0.000 0.378 369 D N 3.775 124.184 120.400 0.014 0.000 2.911 369 D HA -0.247 4.395 4.640 0.002 0.000 0.227 369 D C -0.631 175.663 176.300 -0.009 0.000 1.164 369 D CA 1.313 55.305 54.000 -0.013 0.000 0.782 369 D CB -0.645 40.153 40.800 -0.003 0.000 1.094 369 D HN 0.900 nan 8.370 nan 0.000 0.425 370 R N -1.940 118.572 120.500 0.019 0.000 3.423 370 R HA -0.211 4.130 4.340 0.002 0.000 0.271 370 R C 0.993 177.353 176.300 0.101 0.000 1.093 370 R CA 1.018 57.158 56.100 0.066 0.000 0.730 370 R CB -2.869 27.390 30.300 -0.068 0.000 1.190 370 R HN 0.470 nan 8.270 nan 0.000 0.437 371 S N -0.873 114.894 115.700 0.111 0.000 2.575 371 S HA 0.009 4.480 4.470 0.002 0.000 0.215 371 S C 0.900 175.582 174.600 0.136 0.000 0.966 371 S CA -0.366 57.897 58.200 0.105 0.000 0.911 371 S CB 0.350 63.597 63.200 0.078 0.000 0.780 371 S HN 0.435 nan 8.310 nan 0.000 0.514 372 R N 1.630 122.241 120.500 0.185 0.000 2.585 372 R HA 0.102 4.443 4.340 0.002 0.000 0.275 372 R C -0.269 176.151 176.300 0.201 0.000 1.018 372 R CA -0.274 55.948 56.100 0.204 0.000 1.072 372 R CB 0.134 30.598 30.300 0.275 0.000 0.953 372 R HN 0.211 nan 8.270 nan 0.000 0.419 373 I N 6.038 126.707 120.570 0.165 0.000 2.618 373 I HA -0.020 4.151 4.170 0.002 0.000 0.284 373 I C 0.675 176.897 176.117 0.176 0.000 1.146 373 I CA 0.114 61.506 61.300 0.153 0.000 1.425 373 I CB 0.109 38.181 38.000 0.120 0.000 1.383 373 I HN 0.572 nan 8.210 nan 0.000 0.562 374 L N 6.908 128.239 121.223 0.180 0.000 2.417 374 L HA 0.287 4.629 4.340 0.002 0.000 0.268 374 L C 0.487 177.443 176.870 0.142 0.000 1.158 374 L CA -0.109 54.834 54.840 0.172 0.000 0.819 374 L CB 0.480 42.654 42.059 0.191 0.000 1.112 374 L HN 0.595 nan 8.230 nan 0.000 0.458 375 E N 2.361 122.639 120.200 0.130 0.000 2.393 375 E HA 0.397 4.748 4.350 0.002 0.000 0.273 375 E C -2.546 174.143 176.600 0.148 0.000 0.918 375 E CA -2.152 54.353 56.400 0.175 0.000 0.773 375 E CB 1.928 31.819 29.700 0.318 0.000 1.275 375 E HN 0.294 nan 8.360 nan 0.000 0.451 376 P HA 0.001 nan 4.420 nan 0.000 0.264 376 P C 0.546 177.940 177.300 0.156 0.000 1.183 376 P CA 1.076 64.244 63.100 0.113 0.000 0.763 376 P CB 0.413 32.169 31.700 0.093 0.000 0.807 377 G N 1.639 110.484 108.800 0.075 0.000 2.232 377 G HA2 -0.243 3.719 3.960 0.002 0.000 0.226 377 G HA3 -0.243 3.719 3.960 0.002 0.000 0.226 377 G C 0.177 175.017 174.900 -0.100 0.000 0.996 377 G CA -0.317 44.819 45.100 0.060 0.000 0.626 377 G HN 0.455 nan 8.290 nan 0.000 0.509 378 M N 1.217 120.684 119.600 -0.221 0.000 2.228 378 M HA 0.493 4.974 4.480 0.002 0.000 0.351 378 M C 0.091 176.318 176.300 -0.123 0.000 1.233 378 M CA 0.213 55.311 55.300 -0.337 0.000 1.129 378 M CB 1.465 33.844 32.600 -0.369 0.000 1.604 378 M HN -0.027 nan 8.290 nan 0.000 0.457 379 V N 5.398 125.266 119.914 -0.077 0.000 2.540 379 V HA 0.725 4.846 4.120 0.002 0.000 0.302 379 V C -0.403 175.755 176.094 0.108 0.000 1.035 379 V CA -0.750 61.556 62.300 0.009 0.000 0.873 379 V CB 1.658 33.492 31.823 0.018 0.000 0.992 379 V HN 0.843 nan 8.190 nan 0.000 0.428 380 L N 1.885 123.127 121.223 0.031 0.000 2.568 380 L HA 0.937 5.279 4.340 0.002 0.000 0.257 380 L C -0.172 176.613 176.870 -0.141 0.000 1.024 380 L CA -0.744 54.084 54.840 -0.020 0.000 0.854 380 L CB 2.289 44.308 42.059 -0.067 0.000 1.460 380 L HN 0.615 nan 8.230 nan 0.000 0.409 381 T N -1.074 113.319 114.554 -0.268 0.000 2.902 381 T HA 0.767 5.118 4.350 0.002 0.000 0.280 381 T C -0.333 174.281 174.700 -0.144 0.000 0.992 381 T CA -0.701 61.257 62.100 -0.237 0.000 1.015 381 T CB 1.731 70.355 68.868 -0.407 0.000 1.044 381 T HN 0.557 nan 8.240 nan 0.000 0.520 382 V N 2.692 122.589 119.914 -0.029 0.000 2.447 382 V HA 0.487 4.608 4.120 0.002 0.000 0.292 382 V C -0.302 175.844 176.094 0.088 0.000 1.021 382 V CA -0.760 61.587 62.300 0.078 0.000 0.850 382 V CB 0.993 32.902 31.823 0.143 0.000 1.005 382 V HN 1.120 nan 8.190 nan 0.000 0.426 383 E N 4.468 124.752 120.200 0.141 0.000 3.544 383 E HA 0.327 4.678 4.350 0.002 0.000 0.264 383 E C -3.056 173.707 176.600 0.271 0.000 1.225 383 E CA -1.559 54.954 56.400 0.189 0.000 1.045 383 E CB 1.687 31.518 29.700 0.218 0.000 1.338 383 E HN 0.475 nan 8.360 nan 0.000 0.395 384 P HA 0.258 nan 4.420 nan 0.000 0.269 384 P C 0.160 177.389 177.300 -0.119 0.000 1.215 384 P CA 0.368 63.355 63.100 -0.187 0.000 0.780 384 P CB 1.521 33.029 31.700 -0.321 0.000 0.898 385 G N 1.112 109.752 108.800 -0.266 0.000 2.692 385 G HA2 0.623 4.585 3.960 0.002 0.000 0.291 385 G HA3 0.623 4.585 3.960 0.002 0.000 0.291 385 G C -2.015 172.598 174.900 -0.477 0.000 1.423 385 G CA -0.689 44.253 45.100 -0.263 0.000 0.843 385 G HN 0.422 nan 8.290 nan 0.000 0.486 386 L N 0.300 121.097 121.223 -0.711 0.000 2.410 386 L HA 0.536 4.877 4.340 0.002 0.000 0.270 386 L C -1.540 174.956 176.870 -0.623 0.000 0.983 386 L CA -0.864 53.702 54.840 -0.456 0.000 0.822 386 L CB 2.367 44.273 42.059 -0.256 0.000 1.285 386 L HN 0.594 nan 8.230 nan 0.000 0.409 387 Y N 3.934 124.362 120.300 0.213 0.000 2.327 387 Y HA 0.485 5.037 4.550 0.003 0.000 0.325 387 Y C -0.341 175.717 175.900 0.265 0.000 0.999 387 Y CA -0.948 57.267 58.100 0.193 0.000 1.195 387 Y CB 1.470 40.030 38.460 0.168 0.000 1.132 387 Y HN 0.217 nan 8.280 nan 0.000 0.455 388 I N 3.080 123.838 120.570 0.313 0.000 2.330 388 I HA 0.495 4.667 4.170 0.002 0.000 0.289 388 I C 0.610 176.869 176.117 0.237 0.000 1.001 388 I CA -1.098 60.397 61.300 0.324 0.000 1.193 388 I CB 0.790 38.904 38.000 0.191 0.000 1.345 388 I HN 0.712 nan 8.210 nan 0.000 0.461 389 A N 8.738 131.691 122.820 0.222 0.000 2.483 389 A HA 0.357 4.678 4.320 0.002 0.000 0.238 389 A C -1.332 176.320 177.584 0.113 0.000 1.070 389 A CA -0.719 51.400 52.037 0.137 0.000 0.770 389 A CB -0.251 18.807 19.000 0.096 0.000 1.008 389 A HN 0.568 nan 8.150 nan 0.000 0.497 390 P HA -0.149 nan 4.420 nan 0.000 0.218 390 P C 0.372 177.706 177.300 0.056 0.000 1.146 390 P CA 1.821 64.955 63.100 0.057 0.000 0.813 390 P CB 0.091 31.814 31.700 0.037 0.000 0.778 391 D N -2.097 118.338 120.400 0.058 0.000 2.462 391 D HA 0.186 4.828 4.640 0.002 0.000 0.221 391 D C 0.237 176.577 176.300 0.067 0.000 1.173 391 D CA -0.573 53.458 54.000 0.051 0.000 0.831 391 D CB -0.652 40.170 40.800 0.036 0.000 1.001 391 D HN -0.045 nan 8.370 nan 0.000 0.499 392 A N 0.685 123.565 122.820 0.100 0.000 2.477 392 A HA 0.132 4.454 4.320 0.002 0.000 0.246 392 A C 0.409 178.067 177.584 0.123 0.000 1.078 392 A CA -0.223 51.896 52.037 0.137 0.000 0.770 392 A CB 0.066 19.209 19.000 0.238 0.000 1.011 392 A HN 0.210 nan 8.150 nan 0.000 0.494 393 E N 1.058 121.328 120.200 0.117 0.000 1.852 393 E HA 0.314 4.665 4.350 0.002 0.000 0.276 393 E C -0.146 176.525 176.600 0.119 0.000 1.163 393 E CA -0.148 56.310 56.400 0.097 0.000 1.117 393 E CB -0.241 29.503 29.700 0.074 0.000 1.124 393 E HN 0.575 nan 8.360 nan 0.000 0.458 394 V N -0.813 119.173 119.914 0.120 0.000 3.181 394 V HA 0.587 4.708 4.120 0.002 0.000 0.308 394 V C -2.819 173.350 176.094 0.126 0.000 1.214 394 V CA -3.094 59.283 62.300 0.127 0.000 1.053 394 V CB 1.569 33.474 31.823 0.137 0.000 1.069 394 V HN 0.094 nan 8.190 nan 0.000 0.441 395 P HA 0.089 nan 4.420 nan 0.000 0.264 395 P C 0.800 178.108 177.300 0.013 0.000 1.183 395 P CA 0.368 63.525 63.100 0.094 0.000 0.763 395 P CB 0.467 32.253 31.700 0.143 0.000 0.807 396 E N 3.706 123.880 120.200 -0.044 0.000 2.130 396 E HA -0.293 4.059 4.350 0.002 0.000 0.196 396 E C 1.437 177.965 176.600 -0.120 0.000 0.998 396 E CA 1.595 57.962 56.400 -0.055 0.000 0.806 396 E CB -0.020 29.649 29.700 -0.052 0.000 0.738 396 E HN 0.541 nan 8.360 nan 0.000 0.459 397 Q N -0.592 119.037 119.800 -0.285 0.000 2.437 397 Q HA -0.163 4.178 4.340 0.002 0.000 0.210 397 Q C 1.093 176.860 176.000 -0.388 0.000 0.972 397 Q CA 1.062 56.640 55.803 -0.376 0.000 0.903 397 Q CB -0.518 27.923 28.738 -0.495 0.000 0.967 397 Q HN 0.414 nan 8.270 nan 0.000 0.486 398 Y N 1.008 121.305 120.300 -0.006 0.000 2.478 398 Y HA 0.308 4.859 4.550 0.002 0.000 0.261 398 Y C 0.700 176.606 175.900 0.010 0.000 1.127 398 Y CA -0.542 57.551 58.100 -0.011 0.000 1.288 398 Y CB 0.260 38.691 38.460 -0.047 0.000 1.084 398 Y HN -0.030 nan 8.280 nan 0.000 0.530 399 R N 0.363 120.934 120.500 0.120 0.000 2.491 399 R HA 0.333 4.674 4.340 0.002 0.000 0.283 399 R C 1.164 177.512 176.300 0.080 0.000 1.072 399 R CA 0.752 56.914 56.100 0.104 0.000 1.048 399 R CB 0.038 30.381 30.300 0.072 0.000 0.983 399 R HN 0.447 nan 8.270 nan 0.000 0.450 400 G N 2.609 111.464 108.800 0.091 0.000 2.147 400 G HA2 -0.272 3.689 3.960 0.002 0.000 0.244 400 G HA3 -0.272 3.689 3.960 0.002 0.000 0.244 400 G C 0.063 175.006 174.900 0.071 0.000 1.005 400 G CA -0.307 44.834 45.100 0.069 0.000 0.713 400 G HN 0.528 nan 8.290 nan 0.000 0.515 401 I N 0.939 121.570 120.570 0.102 0.000 2.336 401 I HA 0.567 4.738 4.170 0.002 0.000 0.292 401 I C 0.811 176.999 176.117 0.118 0.000 0.991 401 I CA -0.309 61.051 61.300 0.100 0.000 1.227 401 I CB 1.793 39.862 38.000 0.115 0.000 1.366 401 I HN 0.147 nan 8.210 nan 0.000 0.466 402 G N 7.702 116.574 108.800 0.119 0.000 2.644 402 G HA2 0.729 4.691 3.960 0.002 0.000 0.300 402 G HA3 0.729 4.691 3.960 0.002 0.000 0.300 402 G C -0.912 174.047 174.900 0.097 0.000 1.395 402 G CA -0.280 44.929 45.100 0.180 0.000 0.964 402 G HN 0.476 nan 8.290 nan 0.000 0.511 403 I N 1.770 122.295 120.570 -0.074 0.000 2.466 403 I HA 0.547 4.718 4.170 0.002 0.000 0.289 403 I C -0.143 175.894 176.117 -0.133 0.000 1.026 403 I CA -0.834 60.450 61.300 -0.026 0.000 1.078 403 I CB 2.512 40.511 38.000 -0.001 0.000 1.249 403 I HN 0.412 nan 8.210 nan 0.000 0.429 404 R N 6.873 127.410 120.500 0.061 0.000 2.673 404 R HA 0.775 5.116 4.340 0.002 0.000 0.281 404 R C -1.904 174.462 176.300 0.110 0.000 0.991 404 R CA -0.553 55.608 56.100 0.102 0.000 0.896 404 R CB 2.027 32.508 30.300 0.301 0.000 1.201 404 R HN 0.618 nan 8.270 nan 0.000 0.457 405 I N 2.666 123.265 120.570 0.049 0.000 2.447 405 I HA 0.351 4.522 4.170 0.002 0.000 0.287 405 I C -0.862 175.298 176.117 0.071 0.000 1.023 405 I CA -0.590 60.746 61.300 0.059 0.000 1.083 405 I CB 2.072 40.047 38.000 -0.040 0.000 1.245 405 I HN 0.623 nan 8.210 nan 0.000 0.434 406 E N 5.600 125.857 120.200 0.094 0.000 2.246 406 E HA 0.411 4.762 4.350 0.002 0.000 0.266 406 E C -1.718 174.913 176.600 0.052 0.000 0.880 406 E CA -0.587 55.865 56.400 0.086 0.000 0.762 406 E CB 1.876 31.650 29.700 0.124 0.000 1.180 406 E HN 0.457 nan 8.360 nan 0.000 0.416 407 D N 2.572 122.996 120.400 0.040 0.000 2.350 407 D HA 0.366 5.007 4.640 0.002 0.000 0.238 407 D C -1.217 175.091 176.300 0.013 0.000 0.989 407 D CA -0.389 53.626 54.000 0.026 0.000 0.921 407 D CB 1.666 42.482 40.800 0.028 0.000 1.297 407 D HN 0.371 nan 8.370 nan 0.000 0.490 408 D N 0.977 121.385 120.400 0.012 0.000 2.308 408 D HA 0.434 5.075 4.640 0.002 0.000 0.242 408 D C 0.104 176.402 176.300 -0.003 0.000 1.059 408 D CA -0.345 53.656 54.000 0.002 0.000 0.830 408 D CB 1.763 42.581 40.800 0.030 0.000 1.161 408 D HN 0.335 nan 8.370 nan 0.000 0.494 409 I N -1.657 118.898 120.570 -0.025 0.000 2.892 409 I HA 0.709 4.880 4.170 0.002 0.000 0.306 409 I C -1.074 175.026 176.117 -0.029 0.000 1.078 409 I CA -1.183 60.102 61.300 -0.024 0.000 1.032 409 I CB 2.391 40.372 38.000 -0.032 0.000 1.229 409 I HN 0.097 nan 8.210 nan 0.000 0.435 410 V N 5.532 125.436 119.914 -0.016 0.000 2.495 410 V HA 0.492 4.613 4.120 0.002 0.000 0.298 410 V C -0.242 175.848 176.094 -0.006 0.000 1.031 410 V CA -0.710 61.581 62.300 -0.015 0.000 0.871 410 V CB 1.773 33.591 31.823 -0.008 0.000 0.988 410 V HN 0.567 nan 8.190 nan 0.000 0.432 411 I N 6.287 126.852 120.570 -0.008 0.000 2.496 411 I HA 0.270 4.441 4.170 0.002 0.000 0.285 411 I C 0.929 177.065 176.117 0.031 0.000 1.080 411 I CA 0.542 61.853 61.300 0.019 0.000 1.404 411 I CB 0.918 38.934 38.000 0.027 0.000 1.403 411 I HN 0.882 nan 8.210 nan 0.000 0.539 412 T N 2.484 117.062 114.554 0.040 0.000 2.922 412 T HA 0.349 4.700 4.350 0.002 0.000 0.281 412 T C 1.051 175.778 174.700 0.046 0.000 1.005 412 T CA -0.675 61.448 62.100 0.039 0.000 0.982 412 T CB 1.732 70.618 68.868 0.031 0.000 1.158 412 T HN 0.466 nan 8.240 nan 0.000 0.566 413 E N 0.708 120.932 120.200 0.040 0.000 2.171 413 E HA -0.119 4.232 4.350 0.002 0.000 0.197 413 E C 2.000 178.625 176.600 0.041 0.000 0.997 413 E CA 2.172 58.596 56.400 0.040 0.000 0.810 413 E CB -0.553 29.166 29.700 0.030 0.000 0.738 413 E HN 0.930 nan 8.360 nan 0.000 0.467 414 T N -4.418 110.160 114.554 0.039 0.000 3.004 414 T HA 0.462 4.813 4.350 0.002 0.000 0.266 414 T C 0.869 175.596 174.700 0.045 0.000 0.986 414 T CA 0.346 62.469 62.100 0.038 0.000 0.902 414 T CB 1.048 69.934 68.868 0.030 0.000 1.118 414 T HN 0.190 nan 8.240 nan 0.000 0.522 415 G N 1.758 110.589 108.800 0.051 0.000 2.929 415 G HA2 0.494 4.455 3.960 0.002 0.000 0.123 415 G HA3 0.494 4.455 3.960 0.002 0.000 0.123 415 G C -1.767 173.174 174.900 0.069 0.000 1.212 415 G CA -0.265 44.872 45.100 0.062 0.000 1.238 415 G HN 0.731 nan 8.290 nan 0.000 0.617 416 N N -0.679 118.059 118.700 0.062 0.000 2.494 416 N HA 0.513 5.254 4.740 0.002 0.000 0.270 416 N C -1.510 174.022 175.510 0.037 0.000 1.285 416 N CA -0.777 52.303 53.050 0.051 0.000 0.812 416 N CB 2.736 41.262 38.487 0.065 0.000 1.557 416 N HN 0.517 nan 8.380 nan 0.000 0.487 417 E N 0.677 120.892 120.200 0.024 0.000 2.158 417 E HA 0.219 4.570 4.350 0.002 0.000 0.271 417 E C -1.168 175.441 176.600 0.015 0.000 0.911 417 E CA -0.740 55.671 56.400 0.018 0.000 0.767 417 E CB 0.835 30.542 29.700 0.011 0.000 1.120 417 E HN 0.553 nan 8.360 nan 0.000 0.405 418 N N 5.031 123.742 118.700 0.018 0.000 2.408 418 N HA 0.098 4.839 4.740 0.002 0.000 0.257 418 N C 0.540 176.057 175.510 0.011 0.000 1.064 418 N CA 0.011 53.072 53.050 0.017 0.000 0.952 418 N CB 0.762 39.263 38.487 0.023 0.000 1.093 418 N HN 0.619 nan 8.380 nan 0.000 0.490 419 L N 2.036 123.264 121.223 0.008 0.000 2.558 419 L HA 0.065 4.407 4.340 0.002 0.000 0.225 419 L C 1.188 178.062 176.870 0.005 0.000 1.128 419 L CA 0.648 55.491 54.840 0.005 0.000 0.868 419 L CB -0.089 41.973 42.059 0.006 0.000 1.006 419 L HN 0.609 nan 8.230 nan 0.000 0.454 420 T N -5.367 109.193 114.554 0.010 0.000 3.275 420 T HA 0.329 4.680 4.350 0.002 0.000 0.298 420 T C 1.236 175.944 174.700 0.012 0.000 0.988 420 T CA 0.319 62.425 62.100 0.009 0.000 0.936 420 T CB 0.697 69.570 68.868 0.008 0.000 1.159 420 T HN 0.089 nan 8.240 nan 0.000 0.519 421 A N 1.915 124.744 122.820 0.015 0.000 2.209 421 A HA 0.160 4.482 4.320 0.002 0.000 0.212 421 A C 2.354 179.950 177.584 0.020 0.000 1.158 421 A CA 1.021 53.070 52.037 0.020 0.000 0.742 421 A CB -0.749 18.263 19.000 0.020 0.000 0.790 421 A HN 0.723 nan 8.150 nan 0.000 0.472 422 S N -0.970 114.740 115.700 0.016 0.000 2.555 422 S HA 0.118 4.589 4.470 0.002 0.000 0.230 422 S C 0.543 175.158 174.600 0.026 0.000 0.978 422 S CA 0.538 58.748 58.200 0.016 0.000 0.934 422 S CB -0.625 62.580 63.200 0.007 0.000 0.766 422 S HN 0.484 nan 8.310 nan 0.000 0.533 423 V N 3.313 123.246 119.914 0.033 0.000 2.435 423 V HA 0.586 4.707 4.120 0.002 0.000 0.290 423 V C 0.137 176.260 176.094 0.049 0.000 1.030 423 V CA -0.953 61.374 62.300 0.045 0.000 0.881 423 V CB 1.464 33.327 31.823 0.066 0.000 0.983 423 V HN 0.417 nan 8.190 nan 0.000 0.445 424 V N 4.881 124.824 119.914 0.047 0.000 2.963 424 V HA 0.462 4.584 4.120 0.002 0.000 0.306 424 V C 0.664 176.819 176.094 0.101 0.000 1.077 424 V CA 0.743 63.078 62.300 0.059 0.000 1.124 424 V CB 0.707 32.556 31.823 0.044 0.000 0.987 424 V HN 1.079 nan 8.190 nan 0.000 0.487 425 K N 0.825 121.299 120.400 0.123 0.000 2.567 425 K HA 0.341 4.662 4.320 0.002 0.000 0.218 425 K C 0.349 177.094 176.600 0.242 0.000 1.440 425 K CA -0.595 55.818 56.287 0.210 0.000 0.995 425 K CB 0.318 32.922 32.500 0.175 0.000 1.186 425 K HN 0.555 nan 8.250 nan 0.000 0.593 426 K N 3.075 123.558 120.400 0.139 0.000 2.412 426 K HA 0.080 4.401 4.320 0.002 0.000 0.281 426 K C -1.869 174.758 176.600 0.045 0.000 1.027 426 K CA -1.536 54.812 56.287 0.101 0.000 0.989 426 K CB 0.828 33.358 32.500 0.051 0.000 0.935 426 K HN -0.088 nan 8.250 nan 0.000 0.475 427 P HA -0.206 nan 4.420 nan 0.000 0.215 427 P C 0.301 177.600 177.300 -0.003 0.000 1.153 427 P CA 1.532 64.481 63.100 -0.250 0.000 0.853 427 P CB 0.261 31.509 31.700 -0.754 0.000 0.788 428 E N 0.663 120.852 120.200 -0.018 0.000 2.110 428 E HA -0.178 4.173 4.350 0.002 0.000 0.193 428 E C 2.012 178.633 176.600 0.035 0.000 0.988 428 E CA 1.195 57.606 56.400 0.019 0.000 0.804 428 E CB -0.998 28.704 29.700 0.004 0.000 0.745 428 E HN 0.450 nan 8.360 nan 0.000 0.458 429 E N 0.325 120.546 120.200 0.034 0.000 2.107 429 E HA -0.064 4.287 4.350 0.002 0.000 0.191 429 E C 2.074 178.695 176.600 0.035 0.000 0.982 429 E CA 0.595 57.014 56.400 0.032 0.000 0.809 429 E CB -0.116 29.604 29.700 0.033 0.000 0.756 429 E HN 0.264 nan 8.360 nan 0.000 0.459 430 I N 1.454 122.063 120.570 0.064 0.000 2.179 430 I HA -0.285 3.886 4.170 0.002 0.000 0.242 430 I C 2.273 178.408 176.117 0.030 0.000 1.088 430 I CA 1.330 62.662 61.300 0.054 0.000 1.357 430 I CB -0.199 37.888 38.000 0.145 0.000 1.051 430 I HN 0.097 nan 8.210 nan 0.000 0.409 431 E N 0.807 121.053 120.200 0.077 0.000 2.058 431 E HA -0.244 4.107 4.350 0.002 0.000 0.194 431 E C 2.335 178.943 176.600 0.014 0.000 0.997 431 E CA 1.391 57.819 56.400 0.046 0.000 0.801 431 E CB -0.237 29.515 29.700 0.086 0.000 0.746 431 E HN 0.532 nan 8.360 nan 0.000 0.450 432 A N 1.197 124.027 122.820 0.017 0.000 1.933 432 A HA -0.166 4.155 4.320 0.002 0.000 0.218 432 A C 2.177 179.757 177.584 -0.008 0.000 1.175 432 A CA 1.008 53.047 52.037 0.005 0.000 0.628 432 A CB -0.528 18.477 19.000 0.008 0.000 0.814 432 A HN 0.219 nan 8.150 nan 0.000 0.444 433 L N -0.630 120.584 121.223 -0.015 0.000 2.017 433 L HA -0.159 4.183 4.340 0.002 0.000 0.208 433 L C 2.563 179.406 176.870 -0.045 0.000 1.073 433 L CA 2.197 57.018 54.840 -0.031 0.000 0.745 433 L CB -0.352 41.680 42.059 -0.045 0.000 0.894 433 L HN 0.445 nan 8.230 nan 0.000 0.432 434 M N -2.143 117.425 119.600 -0.055 0.000 2.132 434 M HA -0.179 4.302 4.480 0.002 0.000 0.263 434 M C 2.138 178.417 176.300 -0.035 0.000 1.065 434 M CA 1.437 56.702 55.300 -0.058 0.000 1.122 434 M CB -0.424 32.137 32.600 -0.064 0.000 1.365 434 M HN 0.129 nan 8.290 nan 0.000 0.411 435 V N 0.770 120.669 119.914 -0.024 0.000 2.282 435 V HA -0.310 3.811 4.120 0.002 0.000 0.249 435 V C 2.673 178.757 176.094 -0.017 0.000 1.057 435 V CA 2.196 64.486 62.300 -0.017 0.000 1.032 435 V CB -1.225 30.593 31.823 -0.009 0.000 0.645 435 V HN 0.544 nan 8.190 nan 0.000 0.447 436 A N -0.232 122.578 122.820 -0.016 0.000 1.902 436 A HA -0.119 4.202 4.320 0.002 0.000 0.217 436 A C 2.398 179.971 177.584 -0.017 0.000 1.181 436 A CA 2.130 54.159 52.037 -0.014 0.000 0.623 436 A CB -0.764 18.229 19.000 -0.012 0.000 0.818 436 A HN 0.600 nan 8.150 nan 0.000 0.443 437 A N -0.421 122.385 122.820 -0.024 0.000 1.969 437 A HA -0.100 4.221 4.320 0.002 0.000 0.218 437 A C 2.167 179.736 177.584 -0.025 0.000 1.169 437 A CA 1.457 53.478 52.037 -0.026 0.000 0.635 437 A CB -0.351 18.628 19.000 -0.036 0.000 0.810 437 A HN 0.522 nan 8.150 nan 0.000 0.445 438 R N -0.209 120.277 120.500 -0.024 0.000 2.276 438 R HA 0.092 4.433 4.340 0.002 0.000 0.203 438 R C 0.699 176.988 176.300 -0.018 0.000 1.017 438 R CA 0.369 56.456 56.100 -0.022 0.000 1.010 438 R CB 0.025 30.311 30.300 -0.022 0.000 0.900 438 R HN 0.406 nan 8.270 nan 0.000 0.469 439 K N 0.000 120.390 120.400 -0.016 0.000 2.780 439 K HA 0.000 4.321 4.320 0.002 0.000 0.191 439 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 439 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 439 K HN 0.000 nan 8.250 nan 0.000 0.543