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 1w7v_1_A 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 EALMVAARKQ 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 0.000 174.691 174.600 0.151 0.000 1.055 1 S CA 0.000 58.292 58.200 0.153 0.000 1.107 1 S CB 0.000 63.267 63.200 0.112 0.000 0.593 2 E N 0.165 120.413 120.200 0.079 0.000 2.447 2 E HA 0.639 4.990 4.350 0.002 0.000 0.279 2 E C -1.493 175.117 176.600 0.017 0.000 1.053 2 E CA -1.077 55.362 56.400 0.065 0.000 0.840 2 E CB 0.571 30.319 29.700 0.080 0.000 1.409 2 E HN 0.313 nan 8.360 nan 0.000 0.461 3 I N 2.439 123.017 120.570 0.013 0.000 2.342 3 I HA 0.209 4.381 4.170 0.002 0.000 0.291 3 I C 0.567 176.608 176.117 -0.126 0.000 1.010 3 I CA -0.458 60.741 61.300 -0.169 0.000 1.308 3 I CB 0.637 38.382 38.000 -0.425 0.000 1.400 3 I HN 0.729 nan 8.210 nan 0.000 0.488 4 S N 6.607 122.213 115.700 -0.156 0.000 2.603 4 S HA 0.322 4.794 4.470 0.002 0.000 0.268 4 S C 1.221 175.823 174.600 0.003 0.000 1.317 4 S CA -0.533 57.637 58.200 -0.051 0.000 1.012 4 S CB 1.395 64.561 63.200 -0.055 0.000 0.926 4 S HN 0.577 nan 8.310 nan 0.000 0.539 5 R N 0.810 121.368 120.500 0.097 0.000 2.103 5 R HA -0.171 4.170 4.340 0.002 0.000 0.242 5 R C 2.367 178.712 176.300 0.075 0.000 1.142 5 R CA 2.145 58.332 56.100 0.145 0.000 0.960 5 R CB -0.543 29.794 30.300 0.061 0.000 0.858 5 R HN 0.739 nan 8.270 nan 0.000 0.439 6 Q N 0.134 119.936 119.800 0.003 0.000 2.170 6 Q HA -0.178 4.163 4.340 0.002 0.000 0.203 6 Q C 1.854 177.812 176.000 -0.069 0.000 0.976 6 Q CA 1.521 57.308 55.803 -0.027 0.000 0.858 6 Q CB -0.078 28.640 28.738 -0.034 0.000 0.907 6 Q HN 0.396 nan 8.270 nan 0.000 0.433 7 E N -0.079 120.032 120.200 -0.147 0.000 2.047 7 E HA -0.160 4.191 4.350 0.002 0.000 0.191 7 E C 1.220 177.635 176.600 -0.308 0.000 0.987 7 E CA 0.919 57.161 56.400 -0.263 0.000 0.799 7 E CB -0.095 29.376 29.700 -0.382 0.000 0.752 7 E HN 0.309 nan 8.360 nan 0.000 0.449 8 F N 0.827 120.676 119.950 -0.168 0.000 2.161 8 F HA -0.168 4.360 4.527 0.002 0.000 0.300 8 F C 2.577 178.295 175.800 -0.136 0.000 1.089 8 F CA 1.408 59.285 58.000 -0.204 0.000 1.282 8 F CB -0.691 38.182 39.000 -0.211 0.000 1.010 8 F HN 0.152 nan 8.300 nan 0.000 0.485 9 Q N 0.596 120.434 119.800 0.064 0.000 2.079 9 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 9 Q C 2.254 178.250 176.000 -0.006 0.000 0.974 9 Q CA 1.565 57.378 55.803 0.016 0.000 0.840 9 Q CB -0.221 28.517 28.738 0.000 0.000 0.898 9 Q HN 0.256 nan 8.270 nan 0.000 0.430 10 R N -0.474 120.005 120.500 -0.035 0.000 2.091 10 R HA -0.097 4.244 4.340 0.002 0.000 0.238 10 R C 2.410 178.699 176.300 -0.019 0.000 1.136 10 R CA 1.661 57.738 56.100 -0.039 0.000 0.959 10 R CB -0.171 30.091 30.300 -0.064 0.000 0.856 10 R HN 0.236 nan 8.270 nan 0.000 0.437 11 R N 0.069 120.541 120.500 -0.046 0.000 2.073 11 R HA -0.090 4.251 4.340 0.002 0.000 0.234 11 R C 2.396 178.845 176.300 0.249 0.000 1.134 11 R CA 1.393 57.498 56.100 0.008 0.000 0.952 11 R CB -0.236 29.872 30.300 -0.321 0.000 0.850 11 R HN 0.194 nan 8.270 nan 0.000 0.433 12 R N 0.333 120.957 120.500 0.207 0.000 2.083 12 R HA -0.143 4.198 4.340 0.002 0.000 0.237 12 R C 2.351 178.631 176.300 -0.033 0.000 1.137 12 R CA 1.258 57.384 56.100 0.043 0.000 0.951 12 R CB -0.194 30.083 30.300 -0.040 0.000 0.851 12 R HN 0.258 nan 8.270 nan 0.000 0.434 13 Q N 0.019 119.813 119.800 -0.010 0.000 2.167 13 Q HA -0.054 4.288 4.340 0.002 0.000 0.202 13 Q C 2.106 178.099 176.000 -0.013 0.000 0.970 13 Q CA 1.536 57.325 55.803 -0.025 0.000 0.855 13 Q CB -0.237 28.490 28.738 -0.019 0.000 0.911 13 Q HN 0.347 nan 8.270 nan 0.000 0.438 14 A N 0.709 123.543 122.820 0.024 0.000 1.933 14 A HA -0.151 4.170 4.320 0.002 0.000 0.218 14 A C 2.097 179.702 177.584 0.035 0.000 1.175 14 A CA 1.186 53.246 52.037 0.038 0.000 0.628 14 A CB -0.501 18.543 19.000 0.073 0.000 0.814 14 A HN 0.325 nan 8.150 nan 0.000 0.444 15 L N -0.173 121.074 121.223 0.039 0.000 2.027 15 L HA -0.058 4.283 4.340 0.002 0.000 0.206 15 L C 2.362 179.144 176.870 -0.147 0.000 1.074 15 L CA 1.809 56.616 54.840 -0.055 0.000 0.745 15 L CB -0.597 41.344 42.059 -0.197 0.000 0.898 15 L HN 0.134 nan 8.230 nan 0.000 0.433 16 V N -0.032 119.794 119.914 -0.146 0.000 2.407 16 V HA -0.251 3.870 4.120 0.002 0.000 0.248 16 V C 2.702 178.741 176.094 -0.091 0.000 1.055 16 V CA 1.828 64.045 62.300 -0.139 0.000 1.049 16 V CB -0.774 30.982 31.823 -0.112 0.000 0.662 16 V HN 0.531 nan 8.190 nan 0.000 0.455 17 E N 0.212 120.376 120.200 -0.060 0.000 2.118 17 E HA -0.266 4.085 4.350 0.002 0.000 0.195 17 E C 2.171 178.750 176.600 -0.036 0.000 0.992 17 E CA 1.598 57.975 56.400 -0.038 0.000 0.804 17 E CB -0.062 29.624 29.700 -0.023 0.000 0.741 17 E HN 0.701 nan 8.360 nan 0.000 0.458 18 Q N -0.746 119.024 119.800 -0.050 0.000 2.424 18 Q HA 0.109 4.451 4.340 0.002 0.000 0.204 18 Q C 0.492 176.456 176.000 -0.060 0.000 0.933 18 Q CA -0.061 55.719 55.803 -0.039 0.000 0.929 18 Q CB 0.307 29.029 28.738 -0.026 0.000 1.037 18 Q HN 0.237 nan 8.270 nan 0.000 0.511 19 M N 1.047 120.573 119.600 -0.124 0.000 2.250 19 M HA 0.076 4.558 4.480 0.002 0.000 0.344 19 M C 0.013 176.350 176.300 0.062 0.000 1.150 19 M CA 0.120 55.341 55.300 -0.132 0.000 1.147 19 M CB 0.918 33.367 32.600 -0.251 0.000 1.498 19 M HN 0.018 nan 8.290 nan 0.000 0.461 20 Q N 3.432 123.364 119.800 0.219 0.000 2.392 20 Q HA 0.189 4.530 4.340 0.002 0.000 0.262 20 Q C -2.111 173.960 176.000 0.118 0.000 1.003 20 Q CA -1.516 54.382 55.803 0.158 0.000 0.888 20 Q CB 0.045 28.885 28.738 0.169 0.000 1.260 20 Q HN 0.315 nan 8.270 nan 0.000 0.435 21 P HA -0.021 nan 4.420 nan 0.000 0.272 21 P C -0.003 177.335 177.300 0.064 0.000 1.223 21 P CA 0.333 63.465 63.100 0.054 0.000 0.784 21 P CB 0.466 32.185 31.700 0.031 0.000 0.923 22 G N 0.655 109.492 108.800 0.062 0.000 2.298 22 G HA2 -0.081 3.881 3.960 0.002 0.000 0.287 22 G HA3 -0.081 3.881 3.960 0.002 0.000 0.287 22 G C 0.000 174.945 174.900 0.075 0.000 1.075 22 G CA 0.286 45.423 45.100 0.061 0.000 0.960 22 G HN 0.927 nan 8.290 nan 0.000 0.502 23 S N -1.555 114.203 115.700 0.098 0.000 2.651 23 S HA 0.993 5.464 4.470 0.002 0.000 0.279 23 S C -0.342 174.337 174.600 0.131 0.000 1.148 23 S CA 0.093 58.382 58.200 0.148 0.000 0.837 23 S CB 2.522 65.903 63.200 0.303 0.000 1.138 23 S HN 2.048 nan 8.310 nan 0.000 0.478 24 A N 0.348 123.274 122.820 0.176 0.000 2.422 24 A HA 0.916 5.237 4.320 0.002 0.000 0.302 24 A C -0.385 177.338 177.584 0.232 0.000 1.041 24 A CA -0.522 51.590 52.037 0.124 0.000 0.708 24 A CB 1.321 20.366 19.000 0.075 0.000 1.257 24 A HN 1.806 nan 8.150 nan 0.000 0.414 25 A N 2.152 125.038 122.820 0.111 0.000 2.304 25 A HA 0.735 5.056 4.320 0.002 0.000 0.323 25 A C -0.749 176.873 177.584 0.063 0.000 1.195 25 A CA -0.388 51.721 52.037 0.119 0.000 0.826 25 A CB 0.361 19.264 19.000 -0.162 0.000 1.184 25 A HN 0.841 nan 8.150 nan 0.000 0.496 26 L N 3.322 124.694 121.223 0.249 0.000 2.305 26 L HA 0.556 4.897 4.340 0.002 0.000 0.284 26 L C -0.982 176.120 176.870 0.386 0.000 1.013 26 L CA -0.186 54.793 54.840 0.232 0.000 0.819 26 L CB 1.288 43.557 42.059 0.350 0.000 1.227 26 L HN 0.576 nan 8.230 nan 0.000 0.417 27 I N 3.047 123.708 120.570 0.152 0.000 2.439 27 I HA 0.387 4.558 4.170 0.002 0.000 0.285 27 I C -0.764 175.654 176.117 0.501 0.000 1.021 27 I CA -0.209 61.310 61.300 0.365 0.000 1.091 27 I CB 1.521 39.543 38.000 0.037 0.000 1.242 27 I HN 0.307 nan 8.210 nan 0.000 0.439 28 F N 4.100 124.429 119.950 0.631 0.000 2.422 28 F HA 0.689 5.224 4.527 0.014 0.000 0.333 28 F C 0.870 176.853 175.800 0.306 0.000 1.095 28 F CA -0.494 57.788 58.000 0.471 0.000 1.038 28 F CB 1.526 40.755 39.000 0.381 0.000 1.156 28 F HN 0.444 nan 8.300 nan 0.000 0.483 29 A N 1.849 124.650 122.820 -0.032 0.000 2.366 29 A HA 0.635 4.957 4.320 0.002 0.000 0.249 29 A C 0.016 177.577 177.584 -0.038 0.000 1.084 29 A CA -0.220 51.589 52.037 -0.381 0.000 0.794 29 A CB -0.106 18.488 19.000 -0.676 0.000 1.034 29 A HN 0.949 nan 8.150 nan 0.000 0.491 30 A N 2.309 125.092 122.820 -0.061 0.000 2.462 30 A HA 0.554 4.875 4.320 0.002 0.000 0.243 30 A C -2.043 175.406 177.584 -0.226 0.000 1.076 30 A CA -1.060 50.818 52.037 -0.266 0.000 0.773 30 A CB -0.502 18.413 19.000 -0.142 0.000 1.010 30 A HN 0.672 nan 8.150 nan 0.000 0.493 31 P HA 0.178 nan 4.420 nan 0.000 0.274 31 P C -0.421 176.845 177.300 -0.057 0.000 1.237 31 P CA -0.285 62.627 63.100 -0.313 0.000 0.793 31 P CB 0.523 32.017 31.700 -0.344 0.000 0.977 32 E N -0.216 119.945 120.200 -0.065 0.000 2.404 32 E HA 0.266 4.618 4.350 0.002 0.000 0.261 32 E C -0.545 176.049 176.600 -0.010 0.000 1.074 32 E CA -0.380 56.032 56.400 0.019 0.000 0.917 32 E CB 0.509 30.155 29.700 -0.090 0.000 0.965 32 E HN 0.159 nan 8.360 nan 0.000 0.433 33 V N 2.507 122.446 119.914 0.042 0.000 2.483 33 V HA 0.122 4.243 4.120 0.002 0.000 0.297 33 V C -0.108 176.055 176.094 0.116 0.000 1.027 33 V CA -0.759 61.584 62.300 0.072 0.000 0.855 33 V CB 2.001 33.873 31.823 0.081 0.000 0.995 33 V HN 0.687 nan 8.190 nan 0.000 0.424 34 T N 4.943 119.535 114.554 0.064 0.000 2.916 34 T HA 0.147 4.498 4.350 0.002 0.000 0.303 34 T C 1.013 175.713 174.700 0.001 0.000 1.025 34 T CA 0.188 62.290 62.100 0.004 0.000 1.142 34 T CB 1.086 69.943 68.868 -0.018 0.000 0.947 34 T HN 0.745 nan 8.240 nan 0.000 0.544 35 R N 1.897 122.243 120.500 -0.257 0.000 2.087 35 R HA 0.233 4.574 4.340 0.002 0.000 0.213 35 R C 0.454 176.605 176.300 -0.248 0.000 1.137 35 R CA 0.321 56.080 56.100 -0.568 0.000 1.022 35 R CB 0.340 30.021 30.300 -1.031 0.000 0.920 35 R HN 0.545 nan 8.270 nan 0.000 0.451 36 S N -1.142 114.445 115.700 -0.188 0.000 2.592 36 S HA 0.544 5.015 4.470 0.002 0.000 0.275 36 S C -0.517 174.031 174.600 -0.086 0.000 1.169 36 S CA -0.192 57.943 58.200 -0.109 0.000 0.958 36 S CB 1.364 64.504 63.200 -0.101 0.000 1.095 36 S HN 0.698 nan 8.310 nan 0.000 0.471 37 A N 3.844 126.627 122.820 -0.061 0.000 5.308 37 A HA -0.268 4.053 4.320 0.002 0.000 0.321 37 A C 1.101 178.648 177.584 -0.062 0.000 1.849 37 A CA 1.984 53.990 52.037 -0.052 0.000 0.713 37 A CB -2.089 16.885 19.000 -0.043 0.000 1.360 37 A HN 1.282 nan 8.150 nan 0.000 0.384 38 D N 0.646 121.010 120.400 -0.060 0.000 2.340 38 D HA 0.178 4.819 4.640 0.002 0.000 0.220 38 D C 0.871 177.121 176.300 -0.083 0.000 1.039 38 D CA 1.087 55.046 54.000 -0.070 0.000 0.866 38 D CB -0.729 40.039 40.800 -0.052 0.000 0.913 38 D HN 1.157 nan 8.370 nan 0.000 0.523 39 S N -0.369 115.278 115.700 -0.088 0.000 2.554 39 S HA 0.437 4.909 4.470 0.002 0.000 0.278 39 S C -0.189 174.324 174.600 -0.146 0.000 1.242 39 S CA -0.779 57.359 58.200 -0.104 0.000 1.051 39 S CB 2.040 65.178 63.200 -0.103 0.000 0.986 39 S HN 0.089 nan 8.310 nan 0.000 0.502 40 E N 0.927 121.047 120.200 -0.133 0.000 2.244 40 E HA 0.365 4.716 4.350 0.002 0.000 0.266 40 E C -1.141 175.383 176.600 -0.127 0.000 0.914 40 E CA -0.811 55.519 56.400 -0.117 0.000 0.794 40 E CB 1.033 30.694 29.700 -0.065 0.000 1.210 40 E HN 0.673 nan 8.360 nan 0.000 0.414 41 Y N 1.240 121.507 120.300 -0.055 0.000 2.426 41 Y HA 0.083 4.633 4.550 -0.000 0.000 0.344 41 Y C -1.687 174.162 175.900 -0.085 0.000 1.256 41 Y CA -1.407 56.648 58.100 -0.075 0.000 1.451 41 Y CB -0.212 38.189 38.460 -0.098 0.000 1.342 41 Y HN 0.322 nan 8.280 nan 0.000 0.600 42 P HA -0.095 nan 4.420 nan 0.000 0.264 42 P C -1.017 176.214 177.300 -0.115 0.000 1.193 42 P CA 0.078 63.126 63.100 -0.086 0.000 0.763 42 P CB 0.031 31.506 31.700 -0.375 0.000 0.810 43 Y N 3.753 123.961 120.300 -0.153 0.000 2.526 43 Y HA 0.185 4.735 4.550 -0.000 0.000 0.330 43 Y C 0.692 176.480 175.900 -0.186 0.000 1.156 43 Y CA 0.046 58.059 58.100 -0.145 0.000 1.419 43 Y CB 0.421 38.812 38.460 -0.116 0.000 1.250 43 Y HN 0.209 nan 8.280 nan 0.000 0.540 44 R N 4.965 124.950 120.500 -0.858 0.000 2.388 44 R HA 0.284 4.625 4.340 0.002 0.000 0.314 44 R C -1.354 174.415 176.300 -0.885 0.000 0.959 44 R CA -0.889 54.795 56.100 -0.693 0.000 0.851 44 R CB 0.691 30.725 30.300 -0.443 0.000 1.168 44 R HN 0.708 nan 8.270 nan 0.000 0.472 45 Q N 2.650 122.090 119.800 -0.602 0.000 2.395 45 Q HA 0.078 4.420 4.340 0.002 0.000 0.271 45 Q C -0.329 175.655 176.000 -0.025 0.000 1.026 45 Q CA 0.430 56.106 55.803 -0.212 0.000 0.900 45 Q CB 0.593 29.487 28.738 0.259 0.000 1.266 45 Q HN 0.667 nan 8.270 nan 0.000 0.430 46 N N 2.090 120.883 118.700 0.156 0.000 2.412 46 N HA -0.083 4.659 4.740 0.002 0.000 0.258 46 N C -0.095 175.640 175.510 0.375 0.000 1.236 46 N CA 0.512 53.751 53.050 0.315 0.000 0.882 46 N CB 0.663 39.460 38.487 0.516 0.000 1.066 46 N HN 0.638 nan 8.380 nan 0.000 0.465 47 S N 2.906 118.766 115.700 0.266 0.000 2.368 47 S HA -0.123 4.349 4.470 0.002 0.000 0.225 47 S C 0.980 175.797 174.600 0.360 0.000 1.030 47 S CA 0.902 59.246 58.200 0.240 0.000 0.999 47 S CB -0.004 63.250 63.200 0.089 0.000 0.844 47 S HN 0.654 nan 8.310 nan 0.000 0.459 48 D N 0.451 121.099 120.400 0.414 0.000 2.117 48 D HA -0.039 4.603 4.640 0.002 0.000 0.198 48 D C 1.614 178.232 176.300 0.529 0.000 0.982 48 D CA 0.728 55.003 54.000 0.458 0.000 0.828 48 D CB -0.308 40.882 40.800 0.650 0.000 0.967 48 D HN 0.375 nan 8.370 nan 0.000 0.464 49 F N 0.882 121.103 119.950 0.452 0.000 2.134 49 F HA -0.162 4.368 4.527 0.004 0.000 0.299 49 F C 2.327 178.360 175.800 0.389 0.000 1.097 49 F CA 1.274 59.526 58.000 0.420 0.000 1.264 49 F CB -0.106 39.144 39.000 0.417 0.000 1.001 49 F HN 0.037 nan 8.300 nan 0.000 0.479 50 W N 0.033 121.580 121.300 0.412 0.000 2.335 50 W HA -0.337 4.323 4.660 0.001 0.000 0.311 50 W C 2.252 178.906 176.519 0.225 0.000 1.213 50 W CA 2.076 59.580 57.345 0.265 0.000 1.274 50 W CB -1.246 28.341 29.460 0.213 0.000 1.148 50 W HN 0.256 nan 8.180 nan 0.000 0.498 51 Y N 0.306 120.708 120.300 0.170 0.000 2.139 51 Y HA -0.297 4.254 4.550 0.002 0.000 0.282 51 Y C 2.029 177.822 175.900 -0.178 0.000 1.179 51 Y CA 2.569 60.628 58.100 -0.068 0.000 1.161 51 Y CB -1.139 37.150 38.460 -0.285 0.000 0.970 51 Y HN -0.140 nan 8.280 nan 0.000 0.511 52 F N -1.277 118.685 119.950 0.021 0.000 2.776 52 F HA 0.081 4.609 4.527 0.001 0.000 0.300 52 F C 2.062 177.683 175.800 -0.298 0.000 1.116 52 F CA 1.074 58.991 58.000 -0.138 0.000 1.375 52 F CB -0.146 38.740 39.000 -0.190 0.000 1.109 52 F HN 0.165 nan 8.300 nan 0.000 0.585 53 T N -5.863 108.432 114.554 -0.433 0.000 3.168 53 T HA 0.323 4.675 4.350 0.002 0.000 0.261 53 T C 1.727 175.605 174.700 -1.369 0.000 0.931 53 T CA 0.540 62.178 62.100 -0.770 0.000 0.949 53 T CB 0.018 68.515 68.868 -0.618 0.000 1.229 53 T HN 0.179 nan 8.240 nan 0.000 0.504 54 G N 1.879 109.755 108.800 -1.540 0.000 2.225 54 G HA2 -0.230 3.731 3.960 0.002 0.000 0.267 54 G HA3 -0.230 3.731 3.960 0.002 0.000 0.267 54 G C -0.232 174.110 174.900 -0.931 0.000 1.024 54 G CA 0.347 44.303 45.100 -1.907 0.000 0.784 54 G HN 0.727 nan 8.290 nan 0.000 0.507 55 F N 0.822 120.494 119.950 -0.463 0.000 2.411 55 F HA 0.666 5.194 4.527 0.002 0.000 0.352 55 F C 0.306 176.369 175.800 0.439 0.000 1.123 55 F CA -2.575 55.448 58.000 0.040 0.000 1.044 55 F CB 1.513 40.561 39.000 0.080 0.000 1.135 55 F HN -0.059 nan 8.300 nan 0.000 0.461 56 N N 4.179 122.931 118.700 0.086 0.000 2.558 56 N HA 0.122 4.863 4.740 0.002 0.000 0.281 56 N C -1.003 174.400 175.510 -0.178 0.000 1.219 56 N CA 0.035 53.204 53.050 0.199 0.000 0.942 56 N CB -0.001 38.698 38.487 0.353 0.000 1.241 56 N HN 0.648 nan 8.380 nan 0.000 0.511 57 E N 0.355 120.141 120.200 -0.690 0.000 2.227 57 E HA 0.390 4.741 4.350 0.002 0.000 0.268 57 E C -2.417 173.785 176.600 -0.663 0.000 0.907 57 E CA -2.082 53.861 56.400 -0.762 0.000 0.786 57 E CB 1.949 31.145 29.700 -0.839 0.000 1.191 57 E HN 0.236 nan 8.360 nan 0.000 0.411 58 P HA 0.062 nan 4.420 nan 0.000 0.282 58 P C -0.842 176.150 177.300 -0.513 0.000 1.287 58 P CA -0.187 62.559 63.100 -0.591 0.000 0.792 58 P CB 0.439 31.739 31.700 -0.667 0.000 1.163 59 E N -2.496 117.336 120.200 -0.614 0.000 2.230 59 E HA -0.094 4.257 4.350 0.002 0.000 0.206 59 E C -0.452 175.720 176.600 -0.713 0.000 1.309 59 E CA 0.410 56.166 56.400 -1.073 0.000 0.697 59 E CB -1.915 27.142 29.700 -1.072 0.000 1.146 59 E HN 0.650 nan 8.360 nan 0.000 0.363 60 A N 0.096 122.755 122.820 -0.268 0.000 2.515 60 A HA 0.752 5.074 4.320 0.002 0.000 0.298 60 A C -0.689 177.047 177.584 0.252 0.000 1.059 60 A CA -0.500 51.632 52.037 0.158 0.000 0.698 60 A CB 2.130 21.324 19.000 0.324 0.000 1.289 60 A HN 0.117 nan 8.150 nan 0.000 0.404 61 V N 1.945 122.126 119.914 0.445 0.000 2.668 61 V HA 0.454 4.575 4.120 0.002 0.000 0.304 61 V C -1.048 175.263 176.094 0.363 0.000 1.071 61 V CA -0.420 62.047 62.300 0.277 0.000 0.894 61 V CB 1.534 33.316 31.823 -0.068 0.000 1.008 61 V HN 0.906 nan 8.190 nan 0.000 0.425 62 L N 6.258 127.671 121.223 0.317 0.000 2.275 62 L HA 0.729 5.070 4.340 0.002 0.000 0.288 62 L C -0.504 176.362 176.870 -0.007 0.000 1.046 62 L CA 0.194 55.086 54.840 0.086 0.000 0.805 62 L CB 1.513 43.512 42.059 -0.101 0.000 1.193 62 L HN 0.482 nan 8.230 nan 0.000 0.426 63 V N 6.894 126.800 119.914 -0.013 0.000 2.407 63 V HA 0.410 4.531 4.120 0.002 0.000 0.291 63 V C -0.177 175.841 176.094 -0.126 0.000 1.018 63 V CA -0.544 61.737 62.300 -0.032 0.000 0.842 63 V CB 1.386 33.250 31.823 0.069 0.000 0.996 63 V HN 0.581 nan 8.190 nan 0.000 0.426 64 L N 6.357 127.478 121.223 -0.169 0.000 2.287 64 L HA 0.622 4.963 4.340 0.002 0.000 0.287 64 L C -0.570 176.181 176.870 -0.198 0.000 1.022 64 L CA -0.294 54.414 54.840 -0.220 0.000 0.814 64 L CB 1.472 43.368 42.059 -0.270 0.000 1.217 64 L HN 0.474 nan 8.230 nan 0.000 0.420 65 I N 3.825 124.217 120.570 -0.297 0.000 2.378 65 I HA 0.315 4.486 4.170 0.002 0.000 0.291 65 I C -0.072 175.941 176.117 -0.175 0.000 0.992 65 I CA -0.444 60.699 61.300 -0.263 0.000 1.154 65 I CB 1.800 39.529 38.000 -0.451 0.000 1.315 65 I HN 0.523 nan 8.210 nan 0.000 0.448 66 K N 4.532 124.899 120.400 -0.056 0.000 2.389 66 K HA 0.382 4.704 4.320 0.002 0.000 0.261 66 K C 0.216 176.842 176.600 0.043 0.000 1.014 66 K CA -0.249 56.036 56.287 -0.002 0.000 0.920 66 K CB 1.245 33.743 32.500 -0.003 0.000 1.149 66 K HN 0.630 nan 8.250 nan 0.000 0.444 67 S N 3.027 118.776 115.700 0.083 0.000 2.362 67 S HA -0.082 4.389 4.470 0.002 0.000 0.221 67 S C 0.123 174.767 174.600 0.073 0.000 1.032 67 S CA 1.225 59.486 58.200 0.101 0.000 0.973 67 S CB -0.143 63.152 63.200 0.158 0.000 0.849 67 S HN 0.928 nan 8.310 nan 0.000 0.465 68 D N -1.325 119.107 120.400 0.053 0.000 2.838 68 D HA 0.255 4.896 4.640 0.002 0.000 0.334 68 D C -0.218 176.056 176.300 -0.043 0.000 1.315 68 D CA -0.602 53.395 54.000 -0.005 0.000 0.917 68 D CB -0.200 40.579 40.800 -0.036 0.000 1.435 68 D HN -0.212 nan 8.370 nan 0.000 0.517 69 D N -1.816 118.542 120.400 -0.071 0.000 2.263 69 D HA -0.054 4.588 4.640 0.002 0.000 0.208 69 D C 1.499 177.741 176.300 -0.096 0.000 0.971 69 D CA 2.194 56.153 54.000 -0.067 0.000 0.867 69 D CB 0.147 40.913 40.800 -0.058 0.000 0.929 69 D HN 0.482 nan 8.370 nan 0.000 0.492 70 T N -3.834 110.604 114.554 -0.193 0.000 2.978 70 T HA 0.078 4.429 4.350 0.002 0.000 0.248 70 T C 0.486 175.131 174.700 -0.091 0.000 1.018 70 T CA -0.186 61.789 62.100 -0.209 0.000 1.026 70 T CB 0.079 68.739 68.868 -0.348 0.000 1.032 70 T HN -0.012 nan 8.240 nan 0.000 0.485 71 H N 3.023 122.101 119.070 0.013 0.000 2.504 71 H HA 0.721 5.279 4.556 0.002 0.000 0.322 71 H C -0.430 174.922 175.328 0.040 0.000 1.055 71 H CA -1.148 54.916 56.048 0.026 0.000 1.231 71 H CB 1.006 30.787 29.762 0.030 0.000 1.417 71 H HN 0.648 nan 8.280 nan 0.000 0.472 72 N N 1.094 119.899 118.700 0.176 0.000 2.591 72 N HA 0.357 5.098 4.740 0.002 0.000 0.263 72 N C -1.198 174.401 175.510 0.148 0.000 1.308 72 N CA -0.849 52.266 53.050 0.108 0.000 0.837 72 N CB 2.538 41.034 38.487 0.016 0.000 1.548 72 N HN 0.672 nan 8.380 nan 0.000 0.493 73 H N -1.861 117.195 119.070 -0.025 0.000 2.990 73 H HA 0.702 5.259 4.556 0.002 0.000 0.336 73 H C -1.746 173.544 175.328 -0.063 0.000 1.306 73 H CA -0.876 55.144 56.048 -0.047 0.000 1.118 73 H CB 1.152 30.884 29.762 -0.049 0.000 1.856 73 H HN 0.830 nan 8.280 nan 0.000 0.538 74 S N 0.618 116.298 115.700 -0.034 0.000 2.513 74 S HA 0.680 5.151 4.470 0.002 0.000 0.299 74 S C -0.871 173.695 174.600 -0.057 0.000 1.087 74 S CA -0.706 57.425 58.200 -0.114 0.000 1.012 74 S CB 1.934 65.068 63.200 -0.111 0.000 1.044 74 S HN 0.508 nan 8.310 nan 0.000 0.485 75 V N 2.768 122.622 119.914 -0.100 0.000 2.588 75 V HA 0.575 4.696 4.120 0.002 0.000 0.304 75 V C -0.933 175.076 176.094 -0.141 0.000 1.042 75 V CA -0.707 61.514 62.300 -0.132 0.000 0.877 75 V CB 1.519 33.251 31.823 -0.152 0.000 0.996 75 V HN 0.922 nan 8.190 nan 0.000 0.425 76 L N 4.919 126.032 121.223 -0.184 0.000 2.296 76 L HA 0.696 5.038 4.340 0.002 0.000 0.286 76 L C -1.067 175.707 176.870 -0.160 0.000 1.023 76 L CA 0.145 54.933 54.840 -0.086 0.000 0.812 76 L CB 1.115 43.116 42.059 -0.098 0.000 1.223 76 L HN 0.470 nan 8.230 nan 0.000 0.421 77 F N 5.431 125.454 119.950 0.121 0.000 2.408 77 F HA 0.543 5.075 4.527 0.008 0.000 0.344 77 F C 0.396 176.367 175.800 0.285 0.000 1.112 77 F CA -0.277 57.839 58.000 0.194 0.000 1.096 77 F CB 1.141 40.276 39.000 0.226 0.000 1.129 77 F HN 0.689 nan 8.300 nan 0.000 0.486 78 N N 1.658 120.604 118.700 0.410 0.000 2.825 78 N HA 0.365 5.106 4.740 0.002 0.000 0.253 78 N C -1.305 174.380 175.510 0.292 0.000 1.426 78 N CA -1.205 52.055 53.050 0.351 0.000 0.851 78 N CB 1.131 39.807 38.487 0.316 0.000 1.470 78 N HN 0.449 nan 8.380 nan 0.000 0.517 79 R N 0.114 120.738 120.500 0.207 0.000 2.537 79 R HA 0.250 4.591 4.340 0.002 0.000 0.280 79 R C 0.283 176.671 176.300 0.146 0.000 1.058 79 R CA -0.472 55.722 56.100 0.157 0.000 1.057 79 R CB 0.665 31.005 30.300 0.067 0.000 0.973 79 R HN 0.432 nan 8.270 nan 0.000 0.438 80 V N 3.718 123.713 119.914 0.135 0.000 2.963 80 V HA 0.039 4.160 4.120 0.002 0.000 0.306 80 V C 0.468 176.614 176.094 0.087 0.000 1.077 80 V CA -0.099 62.263 62.300 0.104 0.000 1.124 80 V CB 0.672 32.552 31.823 0.096 0.000 0.987 80 V HN 0.681 nan 8.190 nan 0.000 0.487 81 R N 3.633 124.176 120.500 0.071 0.000 2.421 81 R HA 0.227 4.569 4.340 0.002 0.000 0.305 81 R C -0.929 175.407 176.300 0.060 0.000 1.039 81 R CA -0.079 56.059 56.100 0.063 0.000 1.003 81 R CB 0.226 30.556 30.300 0.050 0.000 0.959 81 R HN 0.705 nan 8.270 nan 0.000 0.427 82 D N 3.294 123.733 120.400 0.064 0.000 2.620 82 D HA 0.046 4.687 4.640 0.002 0.000 0.252 82 D C 0.527 176.863 176.300 0.059 0.000 1.207 82 D CA -0.647 53.390 54.000 0.062 0.000 0.884 82 D CB 1.329 42.172 40.800 0.072 0.000 1.262 82 D HN 0.204 nan 8.370 nan 0.000 0.552 83 L N 3.511 124.764 121.223 0.049 0.000 1.990 83 L HA -0.125 4.217 4.340 0.002 0.000 0.213 83 L C 1.776 178.679 176.870 0.055 0.000 1.072 83 L CA 2.227 57.092 54.840 0.042 0.000 0.755 83 L CB -0.953 41.125 42.059 0.033 0.000 0.889 83 L HN 0.555 nan 8.230 nan 0.000 0.432 84 T N -0.075 114.521 114.554 0.070 0.000 2.674 84 T HA -0.158 4.193 4.350 0.002 0.000 0.265 84 T C 1.890 176.674 174.700 0.140 0.000 1.039 84 T CA 1.528 63.698 62.100 0.117 0.000 1.150 84 T CB -0.694 68.229 68.868 0.092 0.000 0.864 84 T HN 0.531 nan 8.240 nan 0.000 0.427 85 A N 1.398 124.271 122.820 0.089 0.000 1.978 85 A HA -0.181 4.141 4.320 0.002 0.000 0.220 85 A C 2.188 179.832 177.584 0.100 0.000 1.170 85 A CA 1.765 53.862 52.037 0.100 0.000 0.636 85 A CB -0.505 18.590 19.000 0.157 0.000 0.810 85 A HN 0.604 nan 8.150 nan 0.000 0.448 86 E N -0.687 119.565 120.200 0.086 0.000 2.086 86 E HA -0.010 4.341 4.350 0.002 0.000 0.190 86 E C 1.849 178.461 176.600 0.020 0.000 0.975 86 E CA 0.650 57.092 56.400 0.070 0.000 0.813 86 E CB -0.204 29.531 29.700 0.059 0.000 0.768 86 E HN 0.670 nan 8.360 nan 0.000 0.457 87 I N 0.132 120.697 120.570 -0.008 0.000 2.194 87 I HA -0.293 3.878 4.170 0.002 0.000 0.246 87 I C 1.867 177.847 176.117 -0.228 0.000 1.093 87 I CA 1.486 62.721 61.300 -0.109 0.000 1.355 87 I CB -0.201 37.722 38.000 -0.128 0.000 1.046 87 I HN 0.216 nan 8.210 nan 0.000 0.413 88 W N 0.030 121.136 121.300 -0.323 0.000 2.474 88 W HA -0.038 4.624 4.660 0.004 0.000 0.319 88 W C 1.439 177.712 176.519 -0.410 0.000 1.165 88 W CA 0.578 57.580 57.345 -0.571 0.000 1.356 88 W CB -0.572 28.145 29.460 -1.237 0.000 1.172 88 W HN -0.132 nan 8.180 nan 0.000 0.478 89 F N 1.137 121.233 119.950 0.245 0.000 2.916 89 F HA 0.564 5.094 4.527 0.005 0.000 0.294 89 F C 0.934 176.770 175.800 0.060 0.000 1.189 89 F CA -0.408 57.666 58.000 0.123 0.000 1.369 89 F CB -0.599 38.450 39.000 0.080 0.000 0.961 89 F HN 0.054 nan 8.300 nan 0.000 0.508 90 G N 0.941 109.833 108.800 0.153 0.000 2.787 90 G HA2 -0.227 3.734 3.960 0.002 0.000 0.685 90 G HA3 -0.227 3.734 3.960 0.002 0.000 0.685 90 G C -0.262 174.688 174.900 0.083 0.000 1.437 90 G CA -1.242 43.916 45.100 0.097 0.000 0.872 90 G HN 0.374 nan 8.290 nan 0.000 0.566 91 R N 0.264 120.802 120.500 0.063 0.000 2.643 91 R HA 0.473 4.814 4.340 0.002 0.000 0.270 91 R C 0.735 177.077 176.300 0.071 0.000 1.061 91 R CA 0.119 56.256 56.100 0.062 0.000 1.107 91 R CB 0.553 30.887 30.300 0.055 0.000 0.999 91 R HN 0.589 nan 8.270 nan 0.000 0.460 92 R N 1.353 121.900 120.500 0.079 0.000 2.740 92 R HA 0.144 4.486 4.340 0.002 0.000 0.282 92 R C 0.646 177.016 176.300 0.118 0.000 0.969 92 R CA -0.799 55.361 56.100 0.100 0.000 0.918 92 R CB 1.362 31.719 30.300 0.094 0.000 1.175 92 R HN 0.379 nan 8.270 nan 0.000 0.464 93 L N 1.774 123.104 121.223 0.178 0.000 2.017 93 L HA 0.049 4.390 4.340 0.002 0.000 0.208 93 L C 0.811 177.728 176.870 0.078 0.000 1.073 93 L CA 2.667 57.590 54.840 0.139 0.000 0.745 93 L CB -0.534 41.633 42.059 0.179 0.000 0.894 93 L HN 0.979 nan 8.230 nan 0.000 0.432 94 G N -1.846 107.011 108.800 0.094 0.000 2.782 94 G HA2 -0.314 3.647 3.960 0.002 0.000 0.228 94 G HA3 -0.314 3.647 3.960 0.002 0.000 0.228 94 G C 0.102 175.014 174.900 0.020 0.000 1.372 94 G CA 0.241 45.378 45.100 0.062 0.000 0.862 94 G HN 0.342 nan 8.290 nan 0.000 0.547 95 Q N -0.568 119.240 119.800 0.013 0.000 2.163 95 Q HA 0.130 4.471 4.340 0.002 0.000 0.198 95 Q C 2.287 178.266 176.000 -0.035 0.000 0.954 95 Q CA 1.849 57.641 55.803 -0.019 0.000 0.851 95 Q CB -0.021 28.710 28.738 -0.012 0.000 0.928 95 Q HN 0.617 nan 8.270 nan 0.000 0.459 96 D N 0.095 120.483 120.400 -0.021 0.000 2.117 96 D HA -0.098 4.543 4.640 0.002 0.000 0.197 96 D C 1.387 177.667 176.300 -0.035 0.000 0.987 96 D CA 1.517 55.502 54.000 -0.026 0.000 0.829 96 D CB -0.057 40.736 40.800 -0.013 0.000 0.961 96 D HN 0.279 nan 8.370 nan 0.000 0.460 97 A N 0.572 123.373 122.820 -0.032 0.000 2.123 97 A HA 0.285 4.606 4.320 0.002 0.000 0.214 97 A C 2.183 179.723 177.584 -0.073 0.000 1.152 97 A CA 1.121 53.134 52.037 -0.039 0.000 0.728 97 A CB -0.150 18.838 19.000 -0.020 0.000 0.814 97 A HN 0.185 nan 8.150 nan 0.000 0.464 98 A N 1.061 123.822 122.820 -0.099 0.000 1.877 98 A HA 0.006 4.327 4.320 0.002 0.000 0.216 98 A C 0.174 177.661 177.584 -0.162 0.000 1.186 98 A CA 1.706 53.642 52.037 -0.169 0.000 0.620 98 A CB -1.540 17.340 19.000 -0.199 0.000 0.822 98 A HN 0.421 nan 8.150 nan 0.000 0.443 99 P HA -0.194 nan 4.420 nan 0.000 0.215 99 P C 1.571 178.813 177.300 -0.097 0.000 1.157 99 P CA 1.480 64.515 63.100 -0.108 0.000 0.874 99 P CB -0.005 31.644 31.700 -0.085 0.000 0.790 100 E N -0.187 119.964 120.200 -0.081 0.000 2.046 100 E HA -0.193 4.159 4.350 0.002 0.000 0.190 100 E C 1.969 178.525 176.600 -0.074 0.000 0.982 100 E CA 1.194 57.555 56.400 -0.065 0.000 0.800 100 E CB -0.167 29.504 29.700 -0.048 0.000 0.756 100 E HN -0.053 nan 8.360 nan 0.000 0.449 101 K N 0.701 121.048 120.400 -0.089 0.000 2.002 101 K HA -0.061 4.260 4.320 0.002 0.000 0.209 101 K C 2.057 178.575 176.600 -0.138 0.000 1.048 101 K CA 1.305 57.534 56.287 -0.095 0.000 0.930 101 K CB -0.276 32.166 32.500 -0.097 0.000 0.714 101 K HN 0.140 nan 8.250 nan 0.000 0.438 102 L N -0.986 120.121 121.223 -0.195 0.000 2.640 102 L HA 0.288 4.629 4.340 0.002 0.000 0.230 102 L C 0.737 177.493 176.870 -0.190 0.000 1.123 102 L CA 0.191 54.880 54.840 -0.252 0.000 0.900 102 L CB 0.098 41.935 42.059 -0.369 0.000 1.146 102 L HN 0.543 nan 8.230 nan 0.000 0.484 103 G N 1.772 110.491 108.800 -0.136 0.000 2.246 103 G HA2 -0.230 3.731 3.960 0.002 0.000 0.273 103 G HA3 -0.230 3.731 3.960 0.002 0.000 0.273 103 G C 0.103 174.941 174.900 -0.103 0.000 1.055 103 G CA 0.355 45.396 45.100 -0.098 0.000 0.851 103 G HN 0.255 nan 8.290 nan 0.000 0.500 104 V N -3.633 116.208 119.914 -0.121 0.000 2.732 104 V HA 0.705 4.826 4.120 0.002 0.000 0.310 104 V C 1.016 177.059 176.094 -0.085 0.000 1.053 104 V CA -0.194 62.039 62.300 -0.111 0.000 0.957 104 V CB 1.870 33.607 31.823 -0.142 0.000 1.018 104 V HN 0.037 nan 8.190 nan 0.000 0.452 105 D N 1.174 121.540 120.400 -0.057 0.000 2.183 105 D HA 0.044 4.685 4.640 0.002 0.000 0.203 105 D C 0.780 177.042 176.300 -0.062 0.000 0.969 105 D CA 1.320 55.294 54.000 -0.042 0.000 0.842 105 D CB 0.499 41.303 40.800 0.007 0.000 0.957 105 D HN 0.604 nan 8.370 nan 0.000 0.484 106 R N -0.517 119.938 120.500 -0.075 0.000 2.626 106 R HA 0.560 4.901 4.340 0.002 0.000 0.274 106 R C -1.914 174.296 176.300 -0.149 0.000 1.031 106 R CA -0.466 55.572 56.100 -0.103 0.000 0.898 106 R CB 2.163 32.408 30.300 -0.092 0.000 1.222 106 R HN -0.061 nan 8.270 nan 0.000 0.455 107 A N 4.775 127.503 122.820 -0.155 0.000 2.356 107 A HA 0.727 5.048 4.320 0.002 0.000 0.310 107 A C -1.392 176.082 177.584 -0.184 0.000 1.075 107 A CA -0.638 51.293 52.037 -0.177 0.000 0.746 107 A CB 1.103 20.026 19.000 -0.129 0.000 1.221 107 A HN 0.555 nan 8.150 nan 0.000 0.443 108 L N 1.201 122.266 121.223 -0.263 0.000 2.309 108 L HA 0.778 5.119 4.340 0.002 0.000 0.261 108 L C 0.586 177.463 176.870 0.012 0.000 1.021 108 L CA -1.080 53.642 54.840 -0.197 0.000 0.823 108 L CB 2.101 43.904 42.059 -0.427 0.000 1.366 108 L HN 0.812 nan 8.230 nan 0.000 0.423 109 A N 0.307 123.196 122.820 0.115 0.000 2.450 109 A HA 0.147 4.469 4.320 0.002 0.000 0.255 109 A C 0.493 178.299 177.584 0.369 0.000 1.096 109 A CA -0.062 52.103 52.037 0.214 0.000 0.778 109 A CB -0.138 18.955 19.000 0.154 0.000 1.031 109 A HN 0.723 nan 8.150 nan 0.000 0.494 110 F N 3.128 123.230 119.950 0.254 0.000 2.202 110 F HA -0.216 4.309 4.527 -0.002 0.000 0.301 110 F C 2.519 178.417 175.800 0.162 0.000 1.082 110 F CA 2.426 60.576 58.000 0.251 0.000 1.313 110 F CB -0.041 39.070 39.000 0.184 0.000 1.024 110 F HN 0.609 nan 8.300 nan 0.000 0.495 111 S N -0.782 115.039 115.700 0.203 0.000 2.469 111 S HA -0.155 4.316 4.470 0.002 0.000 0.238 111 S C 1.419 176.024 174.600 0.009 0.000 0.998 111 S CA 1.229 59.477 58.200 0.081 0.000 0.957 111 S CB -0.450 62.823 63.200 0.122 0.000 0.764 111 S HN 0.463 nan 8.310 nan 0.000 0.514 112 E N 0.546 120.780 120.200 0.056 0.000 2.463 112 E HA 0.318 4.669 4.350 0.002 0.000 0.193 112 E C 1.407 178.027 176.600 0.033 0.000 1.041 112 E CA -0.166 56.276 56.400 0.071 0.000 0.879 112 E CB -0.245 29.535 29.700 0.133 0.000 0.997 112 E HN 0.632 nan 8.360 nan 0.000 0.478 113 I N 1.346 121.806 120.570 -0.184 0.000 2.264 113 I HA -0.295 3.876 4.170 0.002 0.000 0.248 113 I C 1.447 177.393 176.117 -0.286 0.000 1.111 113 I CA 1.133 62.122 61.300 -0.518 0.000 1.382 113 I CB 0.191 37.621 38.000 -0.950 0.000 1.060 113 I HN -0.007 nan 8.210 nan 0.000 0.418 114 N N 0.424 119.026 118.700 -0.164 0.000 2.396 114 N HA -0.169 4.573 4.740 0.002 0.000 0.180 114 N C 1.659 177.232 175.510 0.105 0.000 1.028 114 N CA 0.973 54.000 53.050 -0.039 0.000 0.893 114 N CB -0.107 38.353 38.487 -0.045 0.000 0.967 114 N HN 0.474 nan 8.380 nan 0.000 0.440 115 Q N 0.035 119.896 119.800 0.102 0.000 2.398 115 Q HA 0.144 4.486 4.340 0.002 0.000 0.204 115 Q C 1.467 177.547 176.000 0.133 0.000 0.932 115 Q CA 0.708 56.626 55.803 0.192 0.000 0.916 115 Q CB 0.329 29.137 28.738 0.117 0.000 1.024 115 Q HN 0.276 nan 8.270 nan 0.000 0.504 116 Q N -1.233 118.614 119.800 0.079 0.000 2.422 116 Q HA 0.144 4.485 4.340 0.002 0.000 0.255 116 Q C 1.713 177.727 176.000 0.024 0.000 0.864 116 Q CA 0.070 55.901 55.803 0.047 0.000 0.968 116 Q CB -0.038 28.865 28.738 0.275 0.000 1.130 116 Q HN 0.278 nan 8.270 nan 0.000 0.556 117 L N 1.582 122.821 121.223 0.026 0.000 2.046 117 L HA -0.193 4.149 4.340 0.002 0.000 0.208 117 L C 2.408 179.305 176.870 0.046 0.000 1.077 117 L CA 1.938 56.790 54.840 0.019 0.000 0.747 117 L CB -0.916 41.080 42.059 -0.105 0.000 0.896 117 L HN 0.306 nan 8.230 nan 0.000 0.432 118 Y N -1.064 119.242 120.300 0.011 0.000 2.274 118 Y HA -0.179 4.373 4.550 0.003 0.000 0.290 118 Y C 2.173 178.093 175.900 0.033 0.000 1.145 118 Y CA 1.386 59.495 58.100 0.015 0.000 1.203 118 Y CB -1.167 37.294 38.460 0.002 0.000 0.984 118 Y HN 0.342 nan 8.280 nan 0.000 0.533 119 Q N 0.655 120.073 119.800 -0.636 0.000 2.167 119 Q HA -0.050 4.291 4.340 0.002 0.000 0.202 119 Q C 2.220 178.143 176.000 -0.129 0.000 0.970 119 Q CA 1.604 57.146 55.803 -0.435 0.000 0.855 119 Q CB -0.137 28.316 28.738 -0.475 0.000 0.911 119 Q HN 0.583 nan 8.270 nan 0.000 0.438 120 L N 0.077 121.270 121.223 -0.051 0.000 2.156 120 L HA -0.106 4.236 4.340 0.002 0.000 0.208 120 L C 2.047 178.940 176.870 0.038 0.000 1.095 120 L CA 0.721 55.577 54.840 0.026 0.000 0.770 120 L CB -0.195 41.913 42.059 0.081 0.000 0.914 120 L HN 0.223 nan 8.230 nan 0.000 0.439 121 L N -0.662 120.588 121.223 0.045 0.000 2.418 121 L HA -0.004 4.337 4.340 0.002 0.000 0.218 121 L C 0.802 177.707 176.870 0.059 0.000 1.125 121 L CA -0.231 54.645 54.840 0.059 0.000 0.835 121 L CB -0.502 41.600 42.059 0.072 0.000 0.953 121 L HN 0.247 nan 8.230 nan 0.000 0.454 122 N N 1.236 119.970 118.700 0.057 0.000 2.411 122 N HA 0.073 4.814 4.740 0.002 0.000 0.265 122 N C 1.093 176.632 175.510 0.048 0.000 1.266 122 N CA 1.302 54.390 53.050 0.064 0.000 0.889 122 N CB 0.630 39.153 38.487 0.061 0.000 1.069 122 N HN 0.320 nan 8.380 nan 0.000 0.476 123 G N 2.387 111.215 108.800 0.047 0.000 2.179 123 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 123 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 123 G C 0.159 175.081 174.900 0.037 0.000 0.977 123 G CA 0.376 45.499 45.100 0.038 0.000 0.641 123 G HN 0.541 nan 8.290 nan 0.000 0.533 124 L N 0.393 121.640 121.223 0.040 0.000 2.453 124 L HA 0.363 4.704 4.340 0.002 0.000 0.261 124 L C 1.202 178.090 176.870 0.029 0.000 1.179 124 L CA -0.508 54.356 54.840 0.040 0.000 0.813 124 L CB 0.415 42.502 42.059 0.047 0.000 1.110 124 L HN -0.050 nan 8.230 nan 0.000 0.466 125 D N 0.195 120.611 120.400 0.027 0.000 2.216 125 D HA 0.077 4.719 4.640 0.002 0.000 0.208 125 D C 0.040 176.333 176.300 -0.011 0.000 0.960 125 D CA 1.008 55.015 54.000 0.012 0.000 0.861 125 D CB 0.646 41.455 40.800 0.016 0.000 0.985 125 D HN 0.124 nan 8.370 nan 0.000 0.493 126 V N 0.919 120.823 119.914 -0.015 0.000 2.709 126 V HA 0.377 4.498 4.120 0.002 0.000 0.308 126 V C -0.554 175.498 176.094 -0.069 0.000 1.062 126 V CA -0.974 61.267 62.300 -0.097 0.000 0.901 126 V CB 2.990 34.701 31.823 -0.187 0.000 1.003 126 V HN -0.193 nan 8.190 nan 0.000 0.425 127 V N 5.384 125.237 119.914 -0.102 0.000 2.448 127 V HA 0.611 4.732 4.120 0.002 0.000 0.295 127 V C -1.466 174.607 176.094 -0.035 0.000 1.025 127 V CA -0.352 61.956 62.300 0.012 0.000 0.859 127 V CB 1.581 33.443 31.823 0.064 0.000 0.988 127 V HN 0.748 nan 8.190 nan 0.000 0.431 128 Y N 6.628 127.052 120.300 0.207 0.000 2.367 128 Y HA 0.669 5.220 4.550 0.002 0.000 0.342 128 Y C 0.089 176.304 175.900 0.526 0.000 0.979 128 Y CA -0.093 58.201 58.100 0.324 0.000 1.161 128 Y CB 0.991 39.659 38.460 0.346 0.000 1.155 128 Y HN 0.863 nan 8.280 nan 0.000 0.503 129 H N 1.445 120.720 119.070 0.342 0.000 3.029 129 H HA 0.648 5.202 4.556 -0.003 0.000 0.358 129 H C -1.341 173.886 175.328 -0.169 0.000 1.129 129 H CA -1.024 55.165 56.048 0.235 0.000 1.230 129 H CB 1.414 31.288 29.762 0.187 0.000 1.827 129 H HN 0.666 nan 8.280 nan 0.000 0.530 130 A N 4.930 127.236 122.820 -0.857 0.000 2.990 130 A HA 0.192 4.513 4.320 0.002 0.000 0.282 130 A C 0.367 177.394 177.584 -0.928 0.000 1.688 130 A CA -0.395 51.044 52.037 -0.997 0.000 1.391 130 A CB -0.759 17.582 19.000 -1.098 0.000 1.112 130 A HN 0.771 nan 8.150 nan 0.000 0.588 131 Q N 1.037 120.384 119.800 -0.756 0.000 2.300 131 Q HA 0.375 4.716 4.340 0.002 0.000 0.280 131 Q C 1.248 177.062 176.000 -0.310 0.000 1.033 131 Q CA 1.378 56.901 55.803 -0.467 0.000 0.903 131 Q CB 0.230 28.862 28.738 -0.177 0.000 1.195 131 Q HN 1.381 nan 8.270 nan 0.000 0.386 132 G N 3.080 111.748 108.800 -0.219 0.000 2.176 132 G HA2 -0.330 3.631 3.960 0.002 0.000 0.253 132 G HA3 -0.330 3.631 3.960 0.002 0.000 0.253 132 G C 0.648 175.422 174.900 -0.210 0.000 0.979 132 G CA 0.522 45.521 45.100 -0.167 0.000 0.641 132 G HN 0.709 nan 8.290 nan 0.000 0.530 133 E N -0.310 119.700 120.200 -0.317 0.000 2.015 133 E HA 0.126 4.477 4.350 0.002 0.000 0.191 133 E C 0.293 176.571 176.600 -0.535 0.000 0.991 133 E CA 1.225 57.344 56.400 -0.468 0.000 0.802 133 E CB -0.051 29.320 29.700 -0.548 0.000 0.759 133 E HN 0.583 nan 8.360 nan 0.000 0.447 134 Y N -1.599 118.647 120.300 -0.090 0.000 2.442 134 Y HA 0.577 5.124 4.550 -0.005 0.000 0.344 134 Y C 0.704 176.538 175.900 -0.110 0.000 0.976 134 Y CA -0.614 57.456 58.100 -0.049 0.000 1.040 134 Y CB 1.738 40.188 38.460 -0.017 0.000 1.228 134 Y HN 0.027 nan 8.280 nan 0.000 0.451 135 A N 2.603 125.519 122.820 0.159 0.000 1.902 135 A HA -0.236 4.085 4.320 0.002 0.000 0.217 135 A C 1.855 179.472 177.584 0.055 0.000 1.181 135 A CA 2.142 54.226 52.037 0.077 0.000 0.623 135 A CB -1.157 17.899 19.000 0.095 0.000 0.818 135 A HN 0.953 nan 8.150 nan 0.000 0.443 136 Y N -0.718 119.599 120.300 0.029 0.000 2.224 136 Y HA 0.069 4.616 4.550 -0.006 0.000 0.289 136 Y C 2.318 178.178 175.900 -0.066 0.000 1.146 136 Y CA 0.830 58.934 58.100 0.008 0.000 1.182 136 Y CB -0.821 37.659 38.460 0.034 0.000 0.983 136 Y HN 0.216 nan 8.280 nan 0.000 0.524 137 A N 0.857 123.044 122.820 -1.055 0.000 1.897 137 A HA -0.136 4.186 4.320 0.002 0.000 0.215 137 A C 1.835 179.031 177.584 -0.647 0.000 1.181 137 A CA 1.676 52.891 52.037 -1.370 0.000 0.620 137 A CB -0.825 17.099 19.000 -1.792 0.000 0.821 137 A HN 0.518 nan 8.150 nan 0.000 0.443 138 D N -0.123 120.098 120.400 -0.298 0.000 2.117 138 D HA -0.112 4.529 4.640 0.002 0.000 0.197 138 D C 2.062 178.294 176.300 -0.113 0.000 0.987 138 D CA 1.390 55.330 54.000 -0.100 0.000 0.829 138 D CB -0.441 40.345 40.800 -0.024 0.000 0.961 138 D HN 0.202 nan 8.370 nan 0.000 0.460 139 V N 1.087 120.943 119.914 -0.096 0.000 2.295 139 V HA -0.227 3.895 4.120 0.002 0.000 0.246 139 V C 2.526 178.584 176.094 -0.059 0.000 1.049 139 V CA 1.167 63.437 62.300 -0.049 0.000 1.024 139 V CB -0.354 31.469 31.823 -0.001 0.000 0.648 139 V HN 0.181 nan 8.190 nan 0.000 0.447 140 I N -0.494 120.029 120.570 -0.079 0.000 2.179 140 I HA -0.218 3.953 4.170 0.002 0.000 0.242 140 I C 2.351 178.437 176.117 -0.053 0.000 1.088 140 I CA 1.350 62.624 61.300 -0.042 0.000 1.357 140 I CB -0.381 37.640 38.000 0.035 0.000 1.051 140 I HN 0.138 nan 8.210 nan 0.000 0.409 141 V N 1.012 120.853 119.914 -0.121 0.000 2.307 141 V HA -0.242 3.879 4.120 0.002 0.000 0.245 141 V C 2.120 178.153 176.094 -0.101 0.000 1.045 141 V CA 1.847 64.056 62.300 -0.151 0.000 1.024 141 V CB -0.814 30.738 31.823 -0.452 0.000 0.651 141 V HN 0.435 nan 8.190 nan 0.000 0.449 142 N N 0.323 118.969 118.700 -0.091 0.000 2.166 142 N HA -0.115 4.626 4.740 0.002 0.000 0.186 142 N C 2.088 177.572 175.510 -0.042 0.000 1.019 142 N CA 1.682 54.700 53.050 -0.053 0.000 0.856 142 N CB -0.415 38.047 38.487 -0.040 0.000 0.993 142 N HN 0.402 nan 8.380 nan 0.000 0.426 143 S N 0.881 116.555 115.700 -0.044 0.000 2.368 143 S HA -0.065 4.406 4.470 0.002 0.000 0.225 143 S C 2.112 176.686 174.600 -0.043 0.000 1.030 143 S CA 1.107 59.281 58.200 -0.044 0.000 0.999 143 S CB -0.340 62.835 63.200 -0.041 0.000 0.844 143 S HN 0.503 nan 8.310 nan 0.000 0.459 144 A N 1.664 124.474 122.820 -0.017 0.000 1.877 144 A HA -0.027 4.294 4.320 0.002 0.000 0.216 144 A C 2.144 179.742 177.584 0.022 0.000 1.186 144 A CA 1.251 53.308 52.037 0.032 0.000 0.620 144 A CB -0.821 18.219 19.000 0.066 0.000 0.822 144 A HN 0.446 nan 8.150 nan 0.000 0.443 145 L N -0.935 120.289 121.223 0.002 0.000 2.083 145 L HA -0.192 4.149 4.340 0.002 0.000 0.209 145 L C 2.679 179.540 176.870 -0.014 0.000 1.083 145 L CA 1.766 56.607 54.840 0.001 0.000 0.752 145 L CB -0.501 41.554 42.059 -0.008 0.000 0.899 145 L HN 0.575 nan 8.230 nan 0.000 0.433 146 E N 0.558 120.739 120.200 -0.031 0.000 2.106 146 E HA -0.221 4.130 4.350 0.002 0.000 0.192 146 E C 2.119 178.680 176.600 -0.065 0.000 0.984 146 E CA 0.993 57.368 56.400 -0.042 0.000 0.806 146 E CB 0.191 29.864 29.700 -0.044 0.000 0.750 146 E HN 0.405 nan 8.360 nan 0.000 0.458 147 K N 0.203 120.541 120.400 -0.103 0.000 2.057 147 K HA -0.142 4.179 4.320 0.002 0.000 0.207 147 K C 2.270 178.797 176.600 -0.121 0.000 1.049 147 K CA 1.198 57.375 56.287 -0.184 0.000 0.931 147 K CB -0.093 32.172 32.500 -0.393 0.000 0.714 147 K HN 0.184 nan 8.250 nan 0.000 0.440 148 L N 0.391 121.590 121.223 -0.041 0.000 2.027 148 L HA -0.163 4.178 4.340 0.002 0.000 0.206 148 L C 2.558 179.431 176.870 0.005 0.000 1.074 148 L CA 1.245 56.099 54.840 0.023 0.000 0.745 148 L CB -0.395 41.704 42.059 0.066 0.000 0.898 148 L HN 0.137 nan 8.230 nan 0.000 0.433 149 R N 0.417 120.914 120.500 -0.006 0.000 2.091 149 R HA -0.173 4.169 4.340 0.002 0.000 0.238 149 R C 2.025 178.317 176.300 -0.013 0.000 1.136 149 R CA 1.429 57.525 56.100 -0.007 0.000 0.959 149 R CB -0.185 30.108 30.300 -0.012 0.000 0.856 149 R HN 0.322 nan 8.270 nan 0.000 0.437 150 K N -0.523 119.861 120.400 -0.027 0.000 2.487 150 K HA 0.041 4.363 4.320 0.002 0.000 0.192 150 K C 1.182 177.765 176.600 -0.029 0.000 1.027 150 K CA 0.522 56.791 56.287 -0.030 0.000 1.054 150 K CB 0.676 33.151 32.500 -0.042 0.000 0.824 150 K HN 0.195 nan 8.250 nan 0.000 0.510 151 G N 0.901 109.687 108.800 -0.024 0.000 3.609 151 G HA2 -0.062 3.899 3.960 0.002 0.000 0.280 151 G HA3 -0.062 3.899 3.960 0.002 0.000 0.280 151 G C 1.045 175.949 174.900 0.006 0.000 1.155 151 G CA -0.199 44.892 45.100 -0.015 0.000 0.876 151 G HN 0.230 nan 8.290 nan 0.000 0.535 152 S N 0.600 116.303 115.700 0.004 0.000 2.399 152 S HA -0.139 4.332 4.470 0.002 0.000 0.231 152 S C 2.115 176.722 174.600 0.011 0.000 1.022 152 S CA 0.567 58.773 58.200 0.010 0.000 0.983 152 S CB -0.206 62.998 63.200 0.006 0.000 0.803 152 S HN 0.423 nan 8.310 nan 0.000 0.480 153 R N 0.676 121.180 120.500 0.007 0.000 2.189 153 R HA 0.086 4.428 4.340 0.002 0.000 0.223 153 R C 1.283 177.591 176.300 0.013 0.000 1.092 153 R CA 1.142 57.247 56.100 0.008 0.000 0.989 153 R CB -0.186 30.116 30.300 0.003 0.000 0.876 153 R HN 0.436 nan 8.270 nan 0.000 0.457 154 Q N 0.135 119.946 119.800 0.019 0.000 2.204 154 Q HA 0.140 4.481 4.340 0.002 0.000 0.209 154 Q C -0.578 175.447 176.000 0.040 0.000 0.861 154 Q CA -0.070 55.752 55.803 0.031 0.000 0.971 154 Q CB 0.335 29.096 28.738 0.039 0.000 1.095 154 Q HN 0.155 nan 8.270 nan 0.000 0.486 155 N N 0.111 118.830 118.700 0.032 0.000 2.735 155 N HA -0.194 4.547 4.740 0.002 0.000 0.248 155 N C -1.089 174.447 175.510 0.045 0.000 1.083 155 N CA 0.702 53.772 53.050 0.033 0.000 0.703 155 N CB -1.600 36.905 38.487 0.029 0.000 1.005 155 N HN 0.333 nan 8.380 nan 0.000 0.550 156 L N 0.246 121.500 121.223 0.052 0.000 2.322 156 L HA 0.606 4.947 4.340 0.002 0.000 0.279 156 L C 0.919 177.818 176.870 0.049 0.000 1.036 156 L CA -0.480 54.402 54.840 0.069 0.000 0.807 156 L CB 1.889 44.007 42.059 0.097 0.000 1.226 156 L HN 0.177 nan 8.230 nan 0.000 0.433 157 T N -0.747 113.838 114.554 0.052 0.000 2.933 157 T HA 0.765 5.116 4.350 0.002 0.000 0.305 157 T C -0.591 174.135 174.700 0.043 0.000 1.092 157 T CA -0.805 61.317 62.100 0.038 0.000 1.008 157 T CB 1.940 70.825 68.868 0.029 0.000 1.102 157 T HN 0.668 nan 8.240 nan 0.000 0.469 158 A N 3.533 126.372 122.820 0.032 0.000 2.304 158 A HA 0.800 5.121 4.320 0.002 0.000 0.301 158 A C -2.351 175.246 177.584 0.021 0.000 1.132 158 A CA -1.878 50.177 52.037 0.030 0.000 0.819 158 A CB -0.156 18.856 19.000 0.019 0.000 1.094 158 A HN 0.761 nan 8.150 nan 0.000 0.492 159 P HA 0.188 nan 4.420 nan 0.000 0.267 159 P C 0.410 177.709 177.300 -0.002 0.000 1.209 159 P CA 0.337 63.442 63.100 0.008 0.000 0.763 159 P CB 1.228 32.932 31.700 0.008 0.000 0.816 160 A N 3.342 126.158 122.820 -0.007 0.000 2.123 160 A HA 0.073 4.394 4.320 0.002 0.000 0.214 160 A C 0.885 178.456 177.584 -0.022 0.000 1.152 160 A CA 0.967 52.998 52.037 -0.011 0.000 0.728 160 A CB -0.371 18.624 19.000 -0.007 0.000 0.814 160 A HN 0.527 nan 8.150 nan 0.000 0.464 161 T N 0.581 115.113 114.554 -0.037 0.000 2.771 161 T HA 0.550 4.901 4.350 0.002 0.000 0.281 161 T C -0.564 174.083 174.700 -0.089 0.000 0.982 161 T CA -0.094 61.969 62.100 -0.061 0.000 0.978 161 T CB 1.194 70.018 68.868 -0.074 0.000 0.930 161 T HN 0.344 nan 8.240 nan 0.000 0.447 162 M N 4.776 124.328 119.600 -0.079 0.000 2.253 162 M HA 0.613 5.094 4.480 0.002 0.000 0.314 162 M C -1.788 174.448 176.300 -0.106 0.000 1.019 162 M CA -0.755 54.499 55.300 -0.077 0.000 0.932 162 M CB 0.825 33.421 32.600 -0.006 0.000 1.606 162 M HN 0.557 nan 8.290 nan 0.000 0.430 163 I N 3.149 123.619 120.570 -0.167 0.000 2.465 163 I HA 0.284 4.455 4.170 0.002 0.000 0.291 163 I C -0.744 175.385 176.117 0.021 0.000 1.014 163 I CA -0.898 60.335 61.300 -0.111 0.000 1.093 163 I CB 1.952 39.816 38.000 -0.227 0.000 1.267 163 I HN 0.576 nan 8.210 nan 0.000 0.431 164 D N 6.625 127.010 120.400 -0.023 0.000 2.358 164 D HA 0.015 4.656 4.640 0.002 0.000 0.258 164 D C 0.873 177.169 176.300 -0.006 0.000 1.223 164 D CA -0.253 53.659 54.000 -0.147 0.000 0.886 164 D CB 0.682 41.365 40.800 -0.195 0.000 1.120 164 D HN 0.529 nan 8.370 nan 0.000 0.482 165 W N 4.031 125.402 121.300 0.119 0.000 2.937 165 W HA 0.060 4.722 4.660 0.004 0.000 0.245 165 W C 1.112 177.611 176.519 -0.033 0.000 1.306 165 W CA -0.562 56.839 57.345 0.094 0.000 1.470 165 W CB -0.372 29.144 29.460 0.094 0.000 1.132 165 W HN 0.326 nan 8.180 nan 0.000 0.675 166 R N 1.298 121.652 120.500 -0.244 0.000 2.083 166 R HA -0.121 4.220 4.340 0.002 0.000 0.237 166 R C -0.258 175.810 176.300 -0.386 0.000 1.137 166 R CA 2.081 57.897 56.100 -0.473 0.000 0.951 166 R CB -1.740 28.124 30.300 -0.727 0.000 0.851 166 R HN 0.090 nan 8.270 nan 0.000 0.434 167 P HA -0.160 nan 4.420 nan 0.000 0.216 167 P C 1.372 178.710 177.300 0.064 0.000 1.153 167 P CA 1.164 64.256 63.100 -0.013 0.000 0.858 167 P CB 0.041 31.754 31.700 0.021 0.000 0.789 168 V N -0.621 119.356 119.914 0.106 0.000 2.307 168 V HA -0.182 3.939 4.120 0.002 0.000 0.245 168 V C 2.449 178.647 176.094 0.173 0.000 1.045 168 V CA 1.727 64.110 62.300 0.137 0.000 1.024 168 V CB -1.094 30.814 31.823 0.141 0.000 0.651 168 V HN -0.046 nan 8.190 nan 0.000 0.449 169 V N -0.403 119.654 119.914 0.238 0.000 2.427 169 V HA -0.261 3.860 4.120 0.002 0.000 0.248 169 V C 2.181 178.409 176.094 0.223 0.000 1.051 169 V CA 2.077 64.552 62.300 0.290 0.000 1.048 169 V CB -0.936 31.177 31.823 0.483 0.000 0.666 169 V HN 0.682 nan 8.190 nan 0.000 0.456 170 H N -0.647 118.482 119.070 0.099 0.000 2.423 170 H HA -0.148 4.409 4.556 0.001 0.000 0.297 170 H C 2.381 177.680 175.328 -0.048 0.000 1.075 170 H CA 1.159 57.206 56.048 -0.002 0.000 1.342 170 H CB 0.337 30.114 29.762 0.026 0.000 1.395 170 H HN 0.388 nan 8.280 nan 0.000 0.530 171 E N 1.212 121.494 120.200 0.137 0.000 2.106 171 E HA -0.135 4.216 4.350 0.002 0.000 0.192 171 E C 2.104 178.789 176.600 0.141 0.000 0.984 171 E CA 0.927 57.390 56.400 0.106 0.000 0.806 171 E CB -0.039 29.734 29.700 0.122 0.000 0.750 171 E HN 0.398 nan 8.360 nan 0.000 0.458 172 M N -0.343 119.330 119.600 0.122 0.000 2.086 172 M HA -0.117 4.364 4.480 0.002 0.000 0.261 172 M C 2.369 178.704 176.300 0.059 0.000 1.067 172 M CA 1.680 57.060 55.300 0.134 0.000 1.116 172 M CB -0.202 32.509 32.600 0.184 0.000 1.348 172 M HN -0.005 nan 8.290 nan 0.000 0.407 173 R N 0.068 120.480 120.500 -0.146 0.000 2.152 173 R HA -0.122 4.220 4.340 0.002 0.000 0.232 173 R C 2.074 178.266 176.300 -0.181 0.000 1.117 173 R CA 0.872 56.809 56.100 -0.270 0.000 0.981 173 R CB -0.488 29.562 30.300 -0.417 0.000 0.870 173 R HN 0.243 nan 8.270 nan 0.000 0.451 174 L N 0.030 121.109 121.223 -0.241 0.000 2.131 174 L HA -0.035 4.306 4.340 0.002 0.000 0.210 174 L C -0.033 176.456 176.870 -0.636 0.000 1.092 174 L CA 1.580 56.087 54.840 -0.554 0.000 0.759 174 L CB 0.028 41.655 42.059 -0.720 0.000 0.903 174 L HN -0.110 nan 8.230 nan 0.000 0.435 175 F N 0.601 120.449 119.950 -0.170 0.000 2.361 175 F HA 0.393 4.921 4.527 0.002 0.000 0.364 175 F C 0.477 176.251 175.800 -0.043 0.000 1.117 175 F CA -0.929 57.006 58.000 -0.108 0.000 1.071 175 F CB 0.660 39.611 39.000 -0.082 0.000 1.188 175 F HN -0.311 nan 8.300 nan 0.000 0.464 176 K N 1.980 122.427 120.400 0.078 0.000 2.249 176 K HA 0.329 4.651 4.320 0.002 0.000 0.280 176 K C 0.159 176.795 176.600 0.061 0.000 1.033 176 K CA -0.364 55.962 56.287 0.066 0.000 0.946 176 K CB 0.906 33.413 32.500 0.012 0.000 1.005 176 K HN 0.600 nan 8.250 nan 0.000 0.469 177 S N 2.426 118.149 115.700 0.039 0.000 2.624 177 S HA 0.255 4.726 4.470 0.002 0.000 0.263 177 S C -1.667 172.917 174.600 -0.026 0.000 1.287 177 S CA -1.037 57.164 58.200 0.003 0.000 0.990 177 S CB 0.816 64.001 63.200 -0.025 0.000 0.950 177 S HN 0.347 nan 8.310 nan 0.000 0.561 178 P HA -0.109 nan 4.420 nan 0.000 0.216 178 P C 1.245 178.511 177.300 -0.057 0.000 1.150 178 P CA 1.341 64.420 63.100 -0.036 0.000 0.843 178 P CB -0.004 31.679 31.700 -0.028 0.000 0.787 179 E N -0.276 119.880 120.200 -0.073 0.000 2.077 179 E HA -0.209 4.142 4.350 0.002 0.000 0.193 179 E C 1.974 178.492 176.600 -0.137 0.000 0.989 179 E CA 1.078 57.422 56.400 -0.093 0.000 0.800 179 E CB -0.304 29.327 29.700 -0.115 0.000 0.746 179 E HN 0.450 nan 8.360 nan 0.000 0.452 180 E N 0.441 120.541 120.200 -0.165 0.000 2.072 180 E HA -0.148 4.203 4.350 0.002 0.000 0.191 180 E C 2.159 178.580 176.600 -0.299 0.000 0.985 180 E CA 0.669 56.877 56.400 -0.320 0.000 0.801 180 E CB -0.044 29.537 29.700 -0.198 0.000 0.750 180 E HN 0.262 nan 8.360 nan 0.000 0.452 181 I N 1.187 121.668 120.570 -0.149 0.000 2.286 181 I HA -0.265 3.906 4.170 0.002 0.000 0.248 181 I C 2.529 178.595 176.117 -0.085 0.000 1.115 181 I CA 0.884 62.125 61.300 -0.098 0.000 1.392 181 I CB -0.263 37.708 38.000 -0.050 0.000 1.065 181 I HN 0.078 nan 8.210 nan 0.000 0.418 182 A N 0.347 123.121 122.820 -0.076 0.000 1.933 182 A HA -0.148 4.173 4.320 0.002 0.000 0.218 182 A C 2.421 179.991 177.584 -0.024 0.000 1.175 182 A CA 1.745 53.757 52.037 -0.042 0.000 0.628 182 A CB -0.884 18.100 19.000 -0.027 0.000 0.814 182 A HN 0.247 nan 8.150 nan 0.000 0.444 183 V N -0.155 119.720 119.914 -0.064 0.000 2.307 183 V HA -0.227 3.895 4.120 0.002 0.000 0.245 183 V C 2.523 178.637 176.094 0.033 0.000 1.045 183 V CA 1.857 64.171 62.300 0.024 0.000 1.024 183 V CB -0.742 31.009 31.823 -0.120 0.000 0.651 183 V HN 0.559 nan 8.190 nan 0.000 0.449 184 L N -0.462 120.699 121.223 -0.103 0.000 2.131 184 L HA -0.169 4.172 4.340 0.002 0.000 0.210 184 L C 2.716 179.583 176.870 -0.004 0.000 1.092 184 L CA 1.538 56.366 54.840 -0.020 0.000 0.759 184 L CB -0.491 41.542 42.059 -0.043 0.000 0.903 184 L HN 0.242 nan 8.230 nan 0.000 0.435 185 R N -0.115 120.369 120.500 -0.026 0.000 2.081 185 R HA -0.206 4.135 4.340 0.002 0.000 0.235 185 R C 2.446 178.710 176.300 -0.059 0.000 1.131 185 R CA 1.333 57.415 56.100 -0.031 0.000 0.960 185 R CB -0.029 30.254 30.300 -0.029 0.000 0.856 185 R HN 0.079 nan 8.270 nan 0.000 0.436 186 R N 0.446 120.898 120.500 -0.079 0.000 2.075 186 R HA 0.028 4.369 4.340 0.002 0.000 0.232 186 R C 1.900 178.026 176.300 -0.289 0.000 1.126 186 R CA 1.761 57.731 56.100 -0.215 0.000 0.963 186 R CB -0.658 29.471 30.300 -0.286 0.000 0.858 186 R HN 0.286 nan 8.270 nan 0.000 0.435 187 A N -0.377 122.357 122.820 -0.144 0.000 1.908 187 A HA -0.050 4.271 4.320 0.002 0.000 0.218 187 A C 2.362 179.911 177.584 -0.059 0.000 1.181 187 A CA 1.758 53.752 52.037 -0.072 0.000 0.627 187 A CB -1.400 17.665 19.000 0.107 0.000 0.818 187 A HN 0.517 nan 8.150 nan 0.000 0.445 188 G N -0.763 108.022 108.800 -0.026 0.000 2.422 188 G HA2 -0.240 3.722 3.960 0.002 0.000 0.218 188 G HA3 -0.240 3.722 3.960 0.002 0.000 0.218 188 G C 1.492 176.381 174.900 -0.017 0.000 1.146 188 G CA 1.085 46.184 45.100 -0.001 0.000 0.769 188 G HN 0.668 nan 8.290 nan 0.000 0.547 189 E N -0.025 120.133 120.200 -0.069 0.000 2.072 189 E HA -0.061 4.291 4.350 0.002 0.000 0.191 189 E C 2.502 179.030 176.600 -0.119 0.000 0.985 189 E CA 0.560 56.906 56.400 -0.090 0.000 0.801 189 E CB -0.155 29.468 29.700 -0.128 0.000 0.750 189 E HN 0.504 nan 8.360 nan 0.000 0.452 190 I N 0.639 121.097 120.570 -0.185 0.000 2.226 190 I HA -0.252 3.920 4.170 0.002 0.000 0.245 190 I C 2.413 178.582 176.117 0.088 0.000 1.100 190 I CA 1.338 62.532 61.300 -0.176 0.000 1.374 190 I CB -0.317 37.562 38.000 -0.202 0.000 1.057 190 I HN 0.154 nan 8.210 nan 0.000 0.413 191 T N 0.702 115.317 114.554 0.103 0.000 2.777 191 T HA -0.124 4.227 4.350 0.002 0.000 0.266 191 T C 2.065 176.991 174.700 0.377 0.000 1.040 191 T CA 1.367 63.659 62.100 0.319 0.000 1.141 191 T CB -0.291 68.701 68.868 0.208 0.000 0.868 191 T HN 0.468 nan 8.240 nan 0.000 0.444 192 A N 1.476 124.411 122.820 0.192 0.000 1.902 192 A HA -0.067 4.254 4.320 0.002 0.000 0.217 192 A C 2.342 180.030 177.584 0.174 0.000 1.181 192 A CA 1.548 53.680 52.037 0.159 0.000 0.623 192 A CB -0.714 18.326 19.000 0.068 0.000 0.818 192 A HN 0.448 nan 8.150 nan 0.000 0.443 193 M N -0.588 119.086 119.600 0.124 0.000 2.149 193 M HA -0.187 4.294 4.480 0.002 0.000 0.261 193 M C 2.510 178.907 176.300 0.161 0.000 1.064 193 M CA 1.444 56.815 55.300 0.118 0.000 1.102 193 M CB -0.418 32.226 32.600 0.074 0.000 1.369 193 M HN 0.511 nan 8.290 nan 0.000 0.408 194 A N -0.509 122.444 122.820 0.222 0.000 1.902 194 A HA -0.189 4.133 4.320 0.002 0.000 0.217 194 A C 1.869 179.481 177.584 0.046 0.000 1.181 194 A CA 1.453 53.567 52.037 0.127 0.000 0.623 194 A CB -1.091 17.987 19.000 0.130 0.000 0.818 194 A HN 0.496 nan 8.150 nan 0.000 0.443 195 H N -0.630 118.510 119.070 0.118 0.000 2.357 195 H HA -0.084 4.473 4.556 0.002 0.000 0.301 195 H C 2.312 177.649 175.328 0.015 0.000 1.082 195 H CA 1.850 57.958 56.048 0.098 0.000 1.342 195 H CB -0.307 29.541 29.762 0.142 0.000 1.389 195 H HN 0.469 nan 8.280 nan 0.000 0.511 196 T N 0.739 115.369 114.554 0.127 0.000 2.684 196 T HA -0.177 4.174 4.350 0.002 0.000 0.267 196 T C 2.092 176.780 174.700 -0.020 0.000 1.036 196 T CA 1.414 63.530 62.100 0.027 0.000 1.148 196 T CB -0.092 68.801 68.868 0.042 0.000 0.863 196 T HN 0.362 nan 8.240 nan 0.000 0.436 197 R N 0.939 121.445 120.500 0.010 0.000 2.081 197 R HA -0.055 4.286 4.340 0.002 0.000 0.235 197 R C 2.599 178.876 176.300 -0.038 0.000 1.131 197 R CA 1.471 57.567 56.100 -0.007 0.000 0.960 197 R CB -0.488 29.825 30.300 0.021 0.000 0.856 197 R HN 0.368 nan 8.270 nan 0.000 0.436 198 A N 0.939 123.733 122.820 -0.043 0.000 1.908 198 A HA -0.196 4.125 4.320 0.002 0.000 0.218 198 A C 2.257 179.802 177.584 -0.065 0.000 1.181 198 A CA 1.712 53.739 52.037 -0.017 0.000 0.627 198 A CB -0.504 18.507 19.000 0.018 0.000 0.818 198 A HN 0.399 nan 8.150 nan 0.000 0.445 199 M N -0.949 118.473 119.600 -0.296 0.000 2.108 199 M HA -0.200 4.281 4.480 0.002 0.000 0.261 199 M C 2.055 178.182 176.300 -0.288 0.000 1.066 199 M CA 1.861 56.771 55.300 -0.650 0.000 1.107 199 M CB -0.404 31.771 32.600 -0.708 0.000 1.356 199 M HN 0.512 nan 8.290 nan 0.000 0.406 200 E N -0.354 119.749 120.200 -0.161 0.000 2.152 200 E HA -0.139 4.212 4.350 0.002 0.000 0.192 200 E C 1.888 178.453 176.600 -0.058 0.000 0.983 200 E CA 0.696 57.041 56.400 -0.091 0.000 0.818 200 E CB 0.149 29.814 29.700 -0.060 0.000 0.758 200 E HN 0.300 nan 8.360 nan 0.000 0.467 201 K N 0.296 120.669 120.400 -0.045 0.000 2.314 201 K HA 0.041 4.363 4.320 0.002 0.000 0.198 201 K C 0.847 177.444 176.600 -0.006 0.000 1.045 201 K CA 0.009 56.280 56.287 -0.027 0.000 0.988 201 K CB -0.409 32.076 32.500 -0.025 0.000 0.783 201 K HN 0.110 nan 8.250 nan 0.000 0.484 202 C N 3.498 122.817 119.300 0.032 0.000 2.596 202 C HA 0.080 4.542 4.460 0.002 0.000 0.414 202 C C 0.110 175.123 174.990 0.038 0.000 1.396 202 C CA -0.055 59.015 59.018 0.087 0.000 1.698 202 C CB -0.794 27.104 27.740 0.264 0.000 2.572 202 C HN 0.243 nan 8.230 nan 0.000 0.604 203 R N 5.208 125.716 120.500 0.012 0.000 2.725 203 R HA 0.460 4.801 4.340 0.002 0.000 0.277 203 R C -2.850 173.431 176.300 -0.031 0.000 0.987 203 R CA -2.060 54.032 56.100 -0.014 0.000 0.901 203 R CB 1.165 31.447 30.300 -0.030 0.000 1.207 203 R HN 0.432 nan 8.270 nan 0.000 0.463 204 P HA 0.071 nan 4.420 nan 0.000 0.265 204 P C 0.786 178.040 177.300 -0.077 0.000 1.193 204 P CA 0.976 64.037 63.100 -0.066 0.000 0.765 204 P CB 0.497 32.161 31.700 -0.060 0.000 0.823 205 G N 1.471 110.201 108.800 -0.118 0.000 2.254 205 G HA2 -0.249 3.712 3.960 0.002 0.000 0.225 205 G HA3 -0.249 3.712 3.960 0.002 0.000 0.225 205 G C 0.279 175.096 174.900 -0.139 0.000 1.003 205 G CA -0.240 44.779 45.100 -0.135 0.000 0.622 205 G HN 0.458 nan 8.290 nan 0.000 0.507 206 M N 0.542 120.095 119.600 -0.078 0.000 2.232 206 M HA 0.515 4.996 4.480 0.002 0.000 0.321 206 M C 0.307 176.558 176.300 -0.081 0.000 1.101 206 M CA 0.084 55.416 55.300 0.053 0.000 1.181 206 M CB 0.268 32.902 32.600 0.057 0.000 1.432 206 M HN 0.091 nan 8.290 nan 0.000 0.457 207 F N 0.593 120.522 119.950 -0.035 0.000 2.371 207 F HA 0.142 4.670 4.527 0.002 0.000 0.329 207 F C 1.481 177.057 175.800 -0.374 0.000 1.107 207 F CA -0.212 57.539 58.000 -0.415 0.000 1.137 207 F CB 0.540 38.880 39.000 -1.100 0.000 1.214 207 F HN 0.647 nan 8.300 nan 0.000 0.536 208 E N 0.651 120.817 120.200 -0.057 0.000 2.097 208 E HA -0.302 4.049 4.350 0.002 0.000 0.196 208 E C 1.764 178.367 176.600 0.005 0.000 1.000 208 E CA 2.224 58.637 56.400 0.020 0.000 0.804 208 E CB -0.379 29.411 29.700 0.151 0.000 0.740 208 E HN 0.782 nan 8.360 nan 0.000 0.454 209 Y N -0.937 119.379 120.300 0.027 0.000 2.403 209 Y HA -0.132 4.420 4.550 0.002 0.000 0.291 209 Y C 1.630 177.485 175.900 -0.075 0.000 1.143 209 Y CA 1.378 59.436 58.100 -0.070 0.000 1.257 209 Y CB -1.021 37.362 38.460 -0.128 0.000 0.984 209 Y HN 0.134 nan 8.280 nan 0.000 0.550 210 H N 0.317 119.324 119.070 -0.106 0.000 2.387 210 H HA -0.064 4.493 4.556 0.002 0.000 0.299 210 H C 1.976 177.290 175.328 -0.024 0.000 1.090 210 H CA 1.663 57.695 56.048 -0.026 0.000 1.332 210 H CB -0.053 29.661 29.762 -0.080 0.000 1.386 210 H HN 0.340 nan 8.280 nan 0.000 0.516 211 L N 0.292 121.566 121.223 0.084 0.000 2.109 211 L HA -0.135 4.206 4.340 0.002 0.000 0.207 211 L C 2.542 179.371 176.870 -0.068 0.000 1.086 211 L CA 1.135 55.992 54.840 0.028 0.000 0.760 211 L CB -0.344 41.752 42.059 0.061 0.000 0.910 211 L HN 0.416 nan 8.230 nan 0.000 0.437 212 E N 0.733 120.876 120.200 -0.096 0.000 2.085 212 E HA -0.208 4.143 4.350 0.002 0.000 0.194 212 E C 2.154 178.495 176.600 -0.431 0.000 0.994 212 E CA 1.361 57.579 56.400 -0.303 0.000 0.801 212 E CB -0.140 29.429 29.700 -0.219 0.000 0.743 212 E HN 0.446 nan 8.360 nan 0.000 0.453 213 G N 1.003 109.712 108.800 -0.151 0.000 2.418 213 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 213 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 213 G C 1.444 176.321 174.900 -0.038 0.000 1.158 213 G CA 0.752 45.822 45.100 -0.050 0.000 0.771 213 G HN 0.222 nan 8.290 nan 0.000 0.545 214 E N 0.501 120.671 120.200 -0.050 0.000 2.077 214 E HA -0.073 4.279 4.350 0.002 0.000 0.193 214 E C 2.606 179.154 176.600 -0.085 0.000 0.989 214 E CA 0.530 56.905 56.400 -0.042 0.000 0.800 214 E CB -0.253 29.422 29.700 -0.041 0.000 0.746 214 E HN 0.521 nan 8.360 nan 0.000 0.452 215 I N 0.614 121.050 120.570 -0.223 0.000 2.142 215 I HA -0.292 3.879 4.170 0.002 0.000 0.240 215 I C 2.374 178.148 176.117 -0.572 0.000 1.078 215 I CA 1.380 62.418 61.300 -0.437 0.000 1.343 215 I CB -0.396 37.294 38.000 -0.518 0.000 1.046 215 I HN 0.195 nan 8.210 nan 0.000 0.405 216 H N -1.391 117.421 119.070 -0.430 0.000 2.387 216 H HA -0.204 4.353 4.556 0.002 0.000 0.299 216 H C 2.234 177.514 175.328 -0.079 0.000 1.090 216 H CA 1.117 57.001 56.048 -0.273 0.000 1.332 216 H CB -0.071 29.652 29.762 -0.065 0.000 1.386 216 H HN 0.400 nan 8.280 nan 0.000 0.516 217 H N 1.038 120.117 119.070 0.015 0.000 2.357 217 H HA -0.129 4.429 4.556 0.002 0.000 0.301 217 H C 2.120 177.460 175.328 0.020 0.000 1.082 217 H CA 1.646 57.706 56.048 0.020 0.000 1.342 217 H CB 0.353 30.116 29.762 0.002 0.000 1.389 217 H HN 0.337 nan 8.280 nan 0.000 0.511 218 E N 0.221 120.475 120.200 0.090 0.000 2.072 218 E HA -0.128 4.223 4.350 0.002 0.000 0.191 218 E C 2.166 178.928 176.600 0.270 0.000 0.985 218 E CA 0.999 57.477 56.400 0.129 0.000 0.801 218 E CB -0.415 29.370 29.700 0.143 0.000 0.750 218 E HN 0.264 nan 8.360 nan 0.000 0.452 219 F N 1.544 121.568 119.950 0.125 0.000 2.065 219 F HA -0.226 4.302 4.527 0.002 0.000 0.298 219 F C 2.373 178.197 175.800 0.040 0.000 1.112 219 F CA 1.545 59.609 58.000 0.105 0.000 1.212 219 F CB -1.556 37.484 39.000 0.067 0.000 0.975 219 F HN 0.279 nan 8.300 nan 0.000 0.476 220 N N 1.342 120.135 118.700 0.156 0.000 2.120 220 N HA -0.226 4.515 4.740 0.002 0.000 0.188 220 N C 2.028 177.484 175.510 -0.089 0.000 1.024 220 N CA 1.528 54.569 53.050 -0.017 0.000 0.852 220 N CB -0.148 38.277 38.487 -0.104 0.000 1.003 220 N HN 0.449 nan 8.380 nan 0.000 0.424 221 R N -0.694 119.690 120.500 -0.194 0.000 2.189 221 R HA -0.039 4.303 4.340 0.002 0.000 0.223 221 R C 0.861 176.988 176.300 -0.289 0.000 1.092 221 R CA 1.160 57.089 56.100 -0.286 0.000 0.989 221 R CB -0.545 29.531 30.300 -0.373 0.000 0.876 221 R HN 0.359 nan 8.270 nan 0.000 0.457 222 H N -0.221 118.863 119.070 0.023 0.000 2.526 222 H HA 0.209 4.766 4.556 0.002 0.000 0.274 222 H C 0.872 176.247 175.328 0.079 0.000 0.999 222 H CA 0.662 56.730 56.048 0.034 0.000 1.157 222 H CB 1.084 30.852 29.762 0.009 0.000 1.407 222 H HN 0.610 nan 8.280 nan 0.000 0.568 223 G N 0.784 109.670 108.800 0.144 0.000 2.157 223 G HA2 -0.244 3.718 3.960 0.002 0.000 0.248 223 G HA3 -0.244 3.718 3.960 0.002 0.000 0.248 223 G C 0.452 175.455 174.900 0.172 0.000 0.979 223 G CA 0.110 45.298 45.100 0.147 0.000 0.650 223 G HN 0.612 nan 8.290 nan 0.000 0.529 224 A N 0.293 123.218 122.820 0.176 0.000 2.621 224 A HA 0.726 5.047 4.320 0.002 0.000 0.329 224 A C 1.279 178.852 177.584 -0.018 0.000 1.458 224 A CA 0.205 52.311 52.037 0.115 0.000 1.052 224 A CB 0.072 19.130 19.000 0.097 0.000 1.142 224 A HN 0.410 nan 8.150 nan 0.000 0.523 225 R N 0.613 120.995 120.500 -0.198 0.000 2.148 225 R HA -0.018 4.324 4.340 0.002 0.000 0.223 225 R C -0.617 175.340 176.300 -0.570 0.000 1.088 225 R CA 1.192 57.005 56.100 -0.478 0.000 0.985 225 R CB -0.018 29.776 30.300 -0.843 0.000 0.880 225 R HN 0.723 nan 8.270 nan 0.000 0.451 226 Y N -0.265 120.026 120.300 -0.015 0.000 2.446 226 Y HA 0.377 4.930 4.550 0.004 0.000 0.345 226 Y C -2.234 173.610 175.900 -0.093 0.000 0.984 226 Y CA -4.037 54.025 58.100 -0.065 0.000 1.058 226 Y CB 0.930 39.340 38.460 -0.083 0.000 1.220 226 Y HN -0.164 nan 8.280 nan 0.000 0.455 227 P HA 0.081 nan 4.420 nan 0.000 0.272 227 P C 0.443 177.691 177.300 -0.087 0.000 1.230 227 P CA -0.147 62.928 63.100 -0.042 0.000 0.788 227 P CB 0.873 32.554 31.700 -0.032 0.000 0.949 228 S N 0.249 115.861 115.700 -0.147 0.000 2.527 228 S HA 0.065 4.536 4.470 0.002 0.000 0.222 228 S C 0.233 174.896 174.600 0.105 0.000 0.985 228 S CA 0.409 58.600 58.200 -0.015 0.000 0.921 228 S CB -0.976 62.272 63.200 0.080 0.000 0.772 228 S HN 0.594 nan 8.310 nan 0.000 0.529 229 Y N -1.558 118.749 120.300 0.012 0.000 2.713 229 Y HA 0.578 5.129 4.550 0.001 0.000 0.335 229 Y C -1.312 174.627 175.900 0.066 0.000 1.222 229 Y CA -1.875 56.222 58.100 -0.005 0.000 1.061 229 Y CB -0.166 38.275 38.460 -0.033 0.000 1.314 229 Y HN -0.247 nan 8.280 nan 0.000 0.453 230 N N 1.510 120.326 118.700 0.194 0.000 2.452 230 N HA 0.116 4.857 4.740 0.002 0.000 0.266 230 N C -0.584 175.059 175.510 0.221 0.000 1.209 230 N CA 0.203 53.341 53.050 0.147 0.000 0.929 230 N CB 0.957 39.508 38.487 0.107 0.000 1.063 230 N HN 0.690 nan 8.380 nan 0.000 0.472 231 T N 2.900 117.558 114.554 0.174 0.000 2.902 231 T HA 0.176 4.527 4.350 0.002 0.000 0.301 231 T C 0.935 175.746 174.700 0.185 0.000 1.012 231 T CA 0.132 62.345 62.100 0.188 0.000 1.151 231 T CB 0.230 69.207 68.868 0.182 0.000 0.946 231 T HN 0.246 nan 8.240 nan 0.000 0.542 232 I N 3.380 124.097 120.570 0.244 0.000 2.339 232 I HA 0.355 4.526 4.170 0.002 0.000 0.290 232 I C -0.418 175.832 176.117 0.222 0.000 0.994 232 I CA -0.683 60.757 61.300 0.233 0.000 1.191 232 I CB 1.573 39.739 38.000 0.277 0.000 1.343 232 I HN 0.285 nan 8.210 nan 0.000 0.458 233 V N 5.824 125.878 119.914 0.233 0.000 2.380 233 V HA 0.436 4.558 4.120 0.002 0.000 0.268 233 V C 0.381 176.661 176.094 0.310 0.000 1.008 233 V CA -0.525 61.898 62.300 0.205 0.000 0.823 233 V CB 1.225 33.127 31.823 0.130 0.000 1.053 233 V HN 0.878 nan 8.190 nan 0.000 0.446 234 G N 2.486 111.417 108.800 0.218 0.000 2.547 234 G HA2 0.539 4.501 3.960 0.002 0.000 0.327 234 G HA3 0.539 4.501 3.960 0.002 0.000 0.327 234 G C 0.069 174.926 174.900 -0.072 0.000 1.118 234 G CA -0.212 44.911 45.100 0.038 0.000 1.022 234 G HN 0.696 nan 8.290 nan 0.000 0.464 235 S N 2.127 117.760 115.700 -0.112 0.000 2.578 235 S HA 0.821 5.292 4.470 0.002 0.000 0.283 235 S C 1.168 175.690 174.600 -0.131 0.000 1.195 235 S CA 0.303 58.430 58.200 -0.122 0.000 1.050 235 S CB 1.635 64.766 63.200 -0.114 0.000 1.012 235 S HN 2.126 nan 8.310 nan 0.000 0.511 236 G N 2.585 111.325 108.800 -0.100 0.000 2.622 236 G HA2 -0.345 3.616 3.960 0.002 0.000 0.307 236 G HA3 -0.345 3.616 3.960 0.002 0.000 0.307 236 G C 0.552 175.412 174.900 -0.066 0.000 1.226 236 G CA 0.578 45.634 45.100 -0.074 0.000 0.997 236 G HN 0.840 nan 8.290 nan 0.000 0.551 237 E N 1.290 121.447 120.200 -0.070 0.000 2.338 237 E HA -0.064 4.288 4.350 0.002 0.000 0.197 237 E C 2.225 178.754 176.600 -0.119 0.000 1.007 237 E CA 0.695 57.060 56.400 -0.057 0.000 0.849 237 E CB -0.142 29.534 29.700 -0.040 0.000 0.774 237 E HN 0.422 nan 8.360 nan 0.000 0.506 238 N N 0.648 119.199 118.700 -0.247 0.000 2.381 238 N HA -0.097 4.644 4.740 0.002 0.000 0.182 238 N C 1.822 177.151 175.510 -0.301 0.000 1.025 238 N CA 1.042 53.788 53.050 -0.506 0.000 0.888 238 N CB -0.403 37.430 38.487 -1.091 0.000 0.965 238 N HN 0.225 nan 8.380 nan 0.000 0.438 239 G N 0.000 108.727 108.800 -0.122 0.000 2.470 239 G HA2 -0.196 3.766 3.960 0.002 0.000 0.220 239 G HA3 -0.196 3.766 3.960 0.002 0.000 0.220 239 G C 1.484 176.462 174.900 0.130 0.000 1.121 239 G CA 0.513 45.632 45.100 0.031 0.000 0.766 239 G HN 0.363 nan 8.290 nan 0.000 0.553 240 C N 0.355 119.705 119.300 0.083 0.000 2.562 240 C HA 0.375 4.836 4.460 0.002 0.000 0.266 240 C C 1.057 176.023 174.990 -0.042 0.000 1.382 240 C CA -0.831 58.252 59.018 0.108 0.000 1.742 240 C CB -1.041 26.767 27.740 0.114 0.000 1.812 240 C HN 0.281 nan 8.230 nan 0.000 0.559 241 I N 1.318 121.860 120.570 -0.047 0.000 2.297 241 I HA 0.112 4.283 4.170 0.002 0.000 0.291 241 I C 1.052 177.133 176.117 -0.059 0.000 1.033 241 I CA -0.165 61.117 61.300 -0.030 0.000 1.253 241 I CB 0.966 39.004 38.000 0.064 0.000 1.396 241 I HN 0.209 nan 8.210 nan 0.000 0.476 242 L N 5.029 126.142 121.223 -0.184 0.000 2.017 242 L HA -0.172 4.169 4.340 0.002 0.000 0.208 242 L C 0.714 177.361 176.870 -0.372 0.000 1.073 242 L CA 1.543 56.168 54.840 -0.357 0.000 0.745 242 L CB -0.454 41.324 42.059 -0.468 0.000 0.894 242 L HN 0.680 nan 8.230 nan 0.000 0.432 243 H N -2.269 116.818 119.070 0.028 0.000 2.421 243 H HA 0.148 4.706 4.556 0.003 0.000 0.241 243 H C -0.874 174.521 175.328 0.113 0.000 1.428 243 H CA -0.584 55.502 56.048 0.063 0.000 1.136 243 H CB -0.083 29.693 29.762 0.023 0.000 1.612 243 H HN 0.061 nan 8.280 nan 0.000 0.537 244 Y N 2.154 122.506 120.300 0.086 0.000 2.587 244 Y HA 0.080 4.632 4.550 0.003 0.000 0.344 244 Y C 0.965 176.929 175.900 0.108 0.000 1.061 244 Y CA -0.018 58.132 58.100 0.083 0.000 1.370 244 Y CB 0.610 39.105 38.460 0.059 0.000 1.163 244 Y HN 0.415 nan 8.280 nan 0.000 0.527 245 T N -0.148 114.202 114.554 -0.340 0.000 3.058 245 T HA 0.173 4.524 4.350 0.002 0.000 0.278 245 T C 0.942 175.399 174.700 -0.405 0.000 0.974 245 T CA 0.038 61.973 62.100 -0.276 0.000 0.893 245 T CB 0.079 68.915 68.868 -0.054 0.000 1.138 245 T HN 0.519 nan 8.240 nan 0.000 0.529 246 E N 2.436 122.211 120.200 -0.709 0.000 2.110 246 E HA 0.002 4.353 4.350 0.002 0.000 0.193 246 E C 0.523 176.967 176.600 -0.261 0.000 0.988 246 E CA 0.662 56.820 56.400 -0.403 0.000 0.804 246 E CB -0.313 29.231 29.700 -0.260 0.000 0.745 246 E HN 0.437 nan 8.360 nan 0.000 0.458 247 N N 1.476 119.931 118.700 -0.408 0.000 2.716 247 N HA -0.210 4.531 4.740 0.002 0.000 0.250 247 N C -0.636 175.036 175.510 0.269 0.000 1.033 247 N CA 1.454 54.556 53.050 0.088 0.000 0.727 247 N CB -1.596 36.934 38.487 0.072 0.000 0.950 247 N HN 0.624 nan 8.380 nan 0.000 0.541 251 M N 3.915 123.335 119.600 -0.299 0.000 2.162 251 M HA 0.395 4.876 4.480 0.002 0.000 0.356 251 M C 0.053 176.259 176.300 -0.157 0.000 1.303 251 M CA -0.282 54.913 55.300 -0.176 0.000 1.116 251 M CB 0.724 33.245 32.600 -0.131 0.000 1.632 251 M HN 0.174 nan 8.290 nan 0.000 0.469 252 R N 1.598 122.022 120.500 -0.127 0.000 2.474 252 R HA 0.247 4.589 4.340 0.002 0.000 0.295 252 R C -0.569 175.679 176.300 -0.086 0.000 0.980 252 R CA -0.698 55.340 56.100 -0.104 0.000 0.934 252 R CB 0.977 31.224 30.300 -0.089 0.000 1.101 252 R HN 0.635 nan 8.270 nan 0.000 0.469 253 D N 0.612 120.968 120.400 -0.073 0.000 2.450 253 D HA 0.061 4.702 4.640 0.002 0.000 0.247 253 D C 0.936 177.201 176.300 -0.058 0.000 1.162 253 D CA 1.634 55.597 54.000 -0.062 0.000 0.879 253 D CB 0.665 41.434 40.800 -0.051 0.000 1.163 253 D HN 0.762 nan 8.370 nan 0.000 0.472 254 G N 3.709 112.472 108.800 -0.062 0.000 2.213 254 G HA2 -0.198 3.763 3.960 0.002 0.000 0.226 254 G HA3 -0.198 3.763 3.960 0.002 0.000 0.226 254 G C 0.094 174.957 174.900 -0.061 0.000 0.992 254 G CA -0.057 45.009 45.100 -0.055 0.000 0.632 254 G HN 0.570 nan 8.290 nan 0.000 0.511 255 D N 0.427 120.781 120.400 -0.077 0.000 2.294 255 D HA 0.652 5.294 4.640 0.002 0.000 0.250 255 D C 0.973 177.201 176.300 -0.120 0.000 1.058 255 D CA -0.332 53.618 54.000 -0.084 0.000 0.950 255 D CB 1.235 41.981 40.800 -0.089 0.000 1.158 255 D HN 0.267 nan 8.370 nan 0.000 0.453 256 L N 0.517 121.673 121.223 -0.111 0.000 2.421 256 L HA 0.492 4.833 4.340 0.002 0.000 0.263 256 L C 0.048 176.790 176.870 -0.213 0.000 1.122 256 L CA -0.856 53.885 54.840 -0.163 0.000 0.804 256 L CB 1.308 43.330 42.059 -0.062 0.000 1.150 256 L HN 0.005 nan 8.230 nan 0.000 0.457 257 V N 3.657 123.341 119.914 -0.384 0.000 2.588 257 V HA 0.456 4.577 4.120 0.002 0.000 0.304 257 V C -0.849 175.026 176.094 -0.366 0.000 1.042 257 V CA -0.568 61.498 62.300 -0.391 0.000 0.877 257 V CB 1.972 33.509 31.823 -0.477 0.000 0.996 257 V HN 0.568 nan 8.190 nan 0.000 0.425 258 L N 7.692 128.849 121.223 -0.111 0.000 2.272 258 L HA 0.666 5.008 4.340 0.002 0.000 0.289 258 L C -0.933 176.004 176.870 0.111 0.000 1.032 258 L CA -0.339 54.527 54.840 0.044 0.000 0.810 258 L CB 1.097 43.231 42.059 0.125 0.000 1.205 258 L HN 0.644 nan 8.230 nan 0.000 0.422 259 I N 4.673 125.369 120.570 0.210 0.000 2.410 259 I HA 0.307 4.478 4.170 0.002 0.000 0.286 259 I C -1.090 175.283 176.117 0.426 0.000 1.009 259 I CA -0.497 60.974 61.300 0.285 0.000 1.111 259 I CB 1.697 39.871 38.000 0.291 0.000 1.262 259 I HN 0.506 nan 8.210 nan 0.000 0.443 260 D N 6.449 127.084 120.400 0.391 0.000 2.440 260 D HA 0.716 5.357 4.640 0.002 0.000 0.239 260 D C -1.040 175.602 176.300 0.570 0.000 1.084 260 D CA -0.081 54.208 54.000 0.481 0.000 0.843 260 D CB 1.779 42.803 40.800 0.372 0.000 1.097 260 D HN 0.676 nan 8.370 nan 0.000 0.531 261 A N 2.154 125.366 122.820 0.654 0.000 2.574 261 A HA 0.842 5.164 4.320 0.002 0.000 0.297 261 A C -0.544 177.369 177.584 0.547 0.000 1.062 261 A CA -0.422 51.877 52.037 0.438 0.000 0.686 261 A CB 1.916 21.072 19.000 0.260 0.000 1.285 261 A HN 0.521 nan 8.150 nan 0.000 0.403 262 G N -0.401 108.484 108.800 0.141 0.000 2.746 262 G HA2 0.617 4.578 3.960 0.002 0.000 0.297 262 G HA3 0.617 4.578 3.960 0.002 0.000 0.297 262 G C -0.265 174.392 174.900 -0.406 0.000 1.426 262 G CA 0.139 45.284 45.100 0.075 0.000 0.989 262 G HN 1.967 nan 8.290 nan 0.000 0.520 263 C N 0.226 119.035 119.300 -0.819 0.000 2.422 263 C HA 0.856 5.317 4.460 0.002 0.000 0.364 263 C C 0.211 175.005 174.990 -0.326 0.000 1.251 263 C CA -0.866 57.535 59.018 -1.028 0.000 2.441 263 C CB 1.222 28.253 27.740 -1.182 0.000 2.393 263 C HN 0.819 nan 8.230 nan 0.000 0.606 264 E N 0.587 120.671 120.200 -0.194 0.000 2.129 264 E HA 0.402 4.754 4.350 0.002 0.000 0.268 264 E C -1.954 174.673 176.600 0.045 0.000 0.900 264 E CA -0.366 56.010 56.400 -0.040 0.000 0.755 264 E CB 0.909 30.583 29.700 -0.044 0.000 1.117 264 E HN 0.753 nan 8.360 nan 0.000 0.410 265 Y N 5.339 125.631 120.300 -0.015 0.000 2.338 265 Y HA 0.227 4.778 4.550 0.002 0.000 0.328 265 Y C -0.526 175.459 175.900 0.142 0.000 0.965 265 Y CA -1.008 57.115 58.100 0.038 0.000 1.208 265 Y CB 0.785 39.262 38.460 0.028 0.000 1.132 265 Y HN 0.508 nan 8.280 nan 0.000 0.469 266 K N 4.492 124.682 120.400 -0.349 0.000 3.035 266 K HA -0.239 4.082 4.320 0.002 0.000 0.262 266 K C 0.956 177.599 176.600 0.073 0.000 1.024 266 K CA 1.136 57.367 56.287 -0.093 0.000 0.748 266 K CB -1.893 30.553 32.500 -0.090 0.000 1.247 266 K HN 1.452 nan 8.250 nan 0.000 0.482 267 G N -1.509 107.168 108.800 -0.205 0.000 2.241 267 G HA2 -0.362 3.599 3.960 0.002 0.000 0.244 267 G HA3 -0.362 3.599 3.960 0.002 0.000 0.244 267 G C -0.023 174.667 174.900 -0.349 0.000 0.998 267 G CA 0.408 45.225 45.100 -0.471 0.000 0.621 267 G HN 0.301 nan 8.290 nan 0.000 0.519 268 Y N 1.459 121.763 120.300 0.007 0.000 2.310 268 Y HA 0.644 5.196 4.550 0.004 0.000 0.326 268 Y C 0.771 176.707 175.900 0.060 0.000 1.151 268 Y CA -0.108 58.030 58.100 0.064 0.000 1.195 268 Y CB 1.626 40.154 38.460 0.114 0.000 1.210 268 Y HN 0.446 nan 8.280 nan 0.000 0.483 269 A N 2.120 125.059 122.820 0.200 0.000 2.301 269 A HA 0.652 4.973 4.320 0.002 0.000 0.298 269 A C 0.447 178.135 177.584 0.173 0.000 1.185 269 A CA -0.075 52.056 52.037 0.156 0.000 0.830 269 A CB -0.037 19.060 19.000 0.162 0.000 1.112 269 A HN 0.885 nan 8.150 nan 0.000 0.508 270 G N 0.251 109.124 108.800 0.123 0.000 2.476 270 G HA2 0.505 4.466 3.960 0.002 0.000 0.286 270 G HA3 0.505 4.466 3.960 0.002 0.000 0.286 270 G C -1.011 174.045 174.900 0.260 0.000 1.177 270 G CA -0.102 45.080 45.100 0.136 0.000 0.870 270 G HN 0.682 nan 8.290 nan 0.000 0.528 271 D N 0.136 120.697 120.400 0.268 0.000 2.351 271 D HA 0.237 4.878 4.640 0.002 0.000 0.235 271 D C -0.773 175.675 176.300 0.247 0.000 1.331 271 D CA -0.344 53.878 54.000 0.370 0.000 0.959 271 D CB 0.174 41.158 40.800 0.307 0.000 1.432 271 D HN 0.259 nan 8.370 nan 0.000 0.544 272 I N 1.649 122.376 120.570 0.261 0.000 2.569 272 I HA 0.455 4.626 4.170 0.002 0.000 0.296 272 I C -0.130 176.031 176.117 0.072 0.000 1.028 272 I CA -0.606 60.714 61.300 0.032 0.000 1.082 272 I CB 2.474 40.309 38.000 -0.274 0.000 1.264 272 I HN 0.105 nan 8.210 nan 0.000 0.429 273 T N 5.262 119.854 114.554 0.063 0.000 2.824 273 T HA 0.562 4.914 4.350 0.002 0.000 0.282 273 T C -0.462 174.329 174.700 0.152 0.000 0.993 273 T CA -0.838 61.372 62.100 0.184 0.000 0.967 273 T CB 1.477 70.473 68.868 0.214 0.000 0.960 273 T HN 0.328 nan 8.240 nan 0.000 0.441 274 R N 1.610 122.288 120.500 0.296 0.000 2.686 274 R HA 0.705 5.046 4.340 0.002 0.000 0.286 274 R C -0.862 175.701 176.300 0.439 0.000 0.969 274 R CA -0.717 55.609 56.100 0.376 0.000 0.898 274 R CB 2.122 32.684 30.300 0.436 0.000 1.183 274 R HN 0.608 nan 8.270 nan 0.000 0.456 275 T N 3.404 118.234 114.554 0.460 0.000 2.841 275 T HA 0.734 5.085 4.350 0.002 0.000 0.283 275 T C -0.762 174.208 174.700 0.450 0.000 1.000 275 T CA -0.544 61.764 62.100 0.347 0.000 0.977 275 T CB 0.745 69.809 68.868 0.328 0.000 0.979 275 T HN 0.463 nan 8.240 nan 0.000 0.446 276 F N 0.779 120.780 119.950 0.085 0.000 2.693 276 F HA 0.732 5.260 4.527 0.002 0.000 0.309 276 F C -3.173 172.447 175.800 -0.300 0.000 1.129 276 F CA -2.895 55.014 58.000 -0.152 0.000 0.948 276 F CB 0.725 39.677 39.000 -0.080 0.000 1.315 276 F HN 0.199 nan 8.300 nan 0.000 0.447 277 P HA 0.116 nan 4.420 nan 0.000 0.276 277 P C 0.712 177.949 177.300 -0.105 0.000 1.235 277 P CA -0.153 62.734 63.100 -0.354 0.000 0.772 277 P CB 1.980 33.358 31.700 -0.538 0.000 0.871 278 V N 2.916 122.751 119.914 -0.133 0.000 2.380 278 V HA -0.263 3.858 4.120 0.002 0.000 0.251 278 V C 2.013 178.094 176.094 -0.021 0.000 1.063 278 V CA 2.567 64.833 62.300 -0.057 0.000 1.055 278 V CB -1.361 30.405 31.823 -0.096 0.000 0.657 278 V HN 0.670 nan 8.190 nan 0.000 0.455 279 N N 0.171 118.836 118.700 -0.057 0.000 2.322 279 N HA 0.190 4.932 4.740 0.002 0.000 0.194 279 N C 1.267 176.748 175.510 -0.048 0.000 1.126 279 N CA 0.828 53.849 53.050 -0.047 0.000 0.845 279 N CB 0.456 38.912 38.487 -0.052 0.000 0.976 279 N HN 0.454 nan 8.380 nan 0.000 0.475 280 G N -0.384 108.382 108.800 -0.058 0.000 2.179 280 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 280 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 280 G C -0.265 174.586 174.900 -0.082 0.000 0.977 280 G CA 0.411 45.474 45.100 -0.062 0.000 0.641 280 G HN 0.504 nan 8.290 nan 0.000 0.533 281 K N -0.181 120.155 120.400 -0.107 0.000 2.613 281 K HA 0.532 4.853 4.320 0.002 0.000 0.248 281 K C -0.534 176.023 176.600 -0.073 0.000 0.959 281 K CA -0.833 55.424 56.287 -0.050 0.000 0.855 281 K CB 1.056 33.550 32.500 -0.010 0.000 1.143 281 K HN 0.045 nan 8.250 nan 0.000 0.437 282 F N 1.986 121.916 119.950 -0.033 0.000 2.538 282 F HA -0.005 4.523 4.527 0.002 0.000 0.371 282 F C 1.679 177.465 175.800 -0.023 0.000 1.087 282 F CA 0.296 58.272 58.000 -0.039 0.000 1.250 282 F CB 0.574 39.530 39.000 -0.072 0.000 1.110 282 F HN 0.449 nan 8.300 nan 0.000 0.570 283 T N -0.039 114.614 114.554 0.166 0.000 2.828 283 T HA 0.090 4.441 4.350 0.002 0.000 0.290 283 T C 1.048 175.814 174.700 0.110 0.000 1.019 283 T CA -0.634 61.525 62.100 0.098 0.000 1.031 283 T CB 1.177 70.073 68.868 0.047 0.000 1.001 283 T HN 0.775 nan 8.240 nan 0.000 0.531 284 Q N 0.707 120.543 119.800 0.060 0.000 2.077 284 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 284 Q C 2.388 178.432 176.000 0.074 0.000 0.989 284 Q CA 1.943 57.775 55.803 0.050 0.000 0.853 284 Q CB -0.818 27.933 28.738 0.022 0.000 0.907 284 Q HN 0.922 nan 8.270 nan 0.000 0.418 285 A N 0.478 123.331 122.820 0.056 0.000 1.902 285 A HA -0.250 4.071 4.320 0.002 0.000 0.217 285 A C 1.950 179.651 177.584 0.195 0.000 1.181 285 A CA 1.725 53.819 52.037 0.097 0.000 0.623 285 A CB -0.593 18.361 19.000 -0.077 0.000 0.818 285 A HN 0.568 nan 8.150 nan 0.000 0.443 286 Q N -1.284 118.621 119.800 0.174 0.000 2.084 286 Q HA -0.194 4.148 4.340 0.002 0.000 0.202 286 Q C 2.355 178.498 176.000 0.238 0.000 0.978 286 Q CA 1.636 57.588 55.803 0.247 0.000 0.844 286 Q CB -0.175 28.744 28.738 0.302 0.000 0.898 286 Q HN 0.546 nan 8.270 nan 0.000 0.426 287 R N 1.387 121.975 120.500 0.147 0.000 2.081 287 R HA -0.150 4.192 4.340 0.002 0.000 0.235 287 R C 1.614 177.923 176.300 0.015 0.000 1.131 287 R CA 1.756 57.832 56.100 -0.041 0.000 0.960 287 R CB -0.169 30.095 30.300 -0.061 0.000 0.856 287 R HN 0.296 nan 8.270 nan 0.000 0.436 288 E N -0.332 119.908 120.200 0.068 0.000 2.085 288 E HA -0.166 4.185 4.350 0.002 0.000 0.194 288 E C 1.791 178.388 176.600 -0.005 0.000 0.994 288 E CA 1.359 57.788 56.400 0.048 0.000 0.801 288 E CB -0.086 29.693 29.700 0.132 0.000 0.743 288 E HN 0.275 nan 8.360 nan 0.000 0.453 289 I N 0.073 120.660 120.570 0.028 0.000 2.286 289 I HA -0.221 3.950 4.170 0.002 0.000 0.245 289 I C 2.257 178.351 176.117 -0.038 0.000 1.104 289 I CA 1.160 62.432 61.300 -0.046 0.000 1.397 289 I CB -1.103 36.889 38.000 -0.012 0.000 1.072 289 I HN 0.166 nan 8.210 nan 0.000 0.417 290 Y N 2.492 122.747 120.300 -0.075 0.000 2.151 290 Y HA -0.308 4.243 4.550 0.002 0.000 0.284 290 Y C 2.304 178.121 175.900 -0.138 0.000 1.166 290 Y CA 1.986 60.025 58.100 -0.102 0.000 1.163 290 Y CB -0.167 38.183 38.460 -0.184 0.000 0.974 290 Y HN 0.210 nan 8.280 nan 0.000 0.511 291 D N 0.075 120.472 120.400 -0.004 0.000 2.182 291 D HA -0.198 4.443 4.640 0.002 0.000 0.201 291 D C 2.206 178.424 176.300 -0.136 0.000 0.986 291 D CA 1.716 55.681 54.000 -0.059 0.000 0.847 291 D CB -0.300 40.473 40.800 -0.045 0.000 0.942 291 D HN 0.467 nan 8.370 nan 0.000 0.467 292 I N 0.117 120.592 120.570 -0.159 0.000 2.252 292 I HA -0.202 3.970 4.170 0.002 0.000 0.245 292 I C 2.344 178.318 176.117 -0.239 0.000 1.102 292 I CA 0.521 61.708 61.300 -0.188 0.000 1.385 292 I CB -0.090 37.792 38.000 -0.198 0.000 1.064 292 I HN -0.115 nan 8.210 nan 0.000 0.414 293 V N 0.686 120.422 119.914 -0.296 0.000 2.358 293 V HA -0.254 3.867 4.120 0.002 0.000 0.246 293 V C 2.366 178.262 176.094 -0.330 0.000 1.047 293 V CA 1.536 63.628 62.300 -0.346 0.000 1.035 293 V CB -0.540 31.045 31.823 -0.396 0.000 0.658 293 V HN 0.356 nan 8.190 nan 0.000 0.452 294 L N 0.424 121.423 121.223 -0.374 0.000 2.056 294 L HA -0.141 4.200 4.340 0.002 0.000 0.207 294 L C 2.440 179.213 176.870 -0.161 0.000 1.078 294 L CA 2.235 56.913 54.840 -0.270 0.000 0.749 294 L CB -0.706 41.221 42.059 -0.219 0.000 0.901 294 L HN 0.446 nan 8.230 nan 0.000 0.433 295 E N -1.026 119.084 120.200 -0.151 0.000 2.085 295 E HA -0.211 4.140 4.350 0.002 0.000 0.194 295 E C 2.034 178.556 176.600 -0.130 0.000 0.994 295 E CA 1.402 57.730 56.400 -0.119 0.000 0.801 295 E CB -0.023 29.609 29.700 -0.113 0.000 0.743 295 E HN 0.595 nan 8.360 nan 0.000 0.453 296 S N 0.688 116.287 115.700 -0.168 0.000 2.368 296 S HA -0.171 4.300 4.470 0.002 0.000 0.225 296 S C 1.810 176.326 174.600 -0.140 0.000 1.030 296 S CA 1.080 59.173 58.200 -0.178 0.000 0.999 296 S CB -0.314 62.736 63.200 -0.249 0.000 0.844 296 S HN 0.279 nan 8.310 nan 0.000 0.459 297 L N 2.003 123.150 121.223 -0.128 0.000 2.027 297 L HA -0.023 4.318 4.340 0.002 0.000 0.206 297 L C 2.054 178.896 176.870 -0.047 0.000 1.074 297 L CA 1.814 56.610 54.840 -0.073 0.000 0.745 297 L CB -0.857 41.159 42.059 -0.071 0.000 0.898 297 L HN 0.228 nan 8.230 nan 0.000 0.433 298 E N -1.080 119.086 120.200 -0.056 0.000 2.077 298 E HA -0.197 4.154 4.350 0.002 0.000 0.193 298 E C 1.910 178.485 176.600 -0.043 0.000 0.989 298 E CA 1.796 58.174 56.400 -0.037 0.000 0.800 298 E CB -0.210 29.468 29.700 -0.037 0.000 0.746 298 E HN 0.554 nan 8.360 nan 0.000 0.452 299 T N 0.430 114.943 114.554 -0.068 0.000 2.708 299 T HA -0.121 4.230 4.350 0.002 0.000 0.266 299 T C 2.139 176.779 174.700 -0.100 0.000 1.037 299 T CA 1.267 63.319 62.100 -0.080 0.000 1.146 299 T CB -0.199 68.611 68.868 -0.098 0.000 0.865 299 T HN 0.040 nan 8.240 nan 0.000 0.435 300 S N 1.454 117.085 115.700 -0.115 0.000 2.370 300 S HA -0.014 4.457 4.470 0.002 0.000 0.226 300 S C 2.027 176.589 174.600 -0.063 0.000 1.033 300 S CA 0.966 59.061 58.200 -0.174 0.000 1.011 300 S CB -0.514 62.625 63.200 -0.101 0.000 0.852 300 S HN 0.357 nan 8.310 nan 0.000 0.457 301 L N 0.779 122.019 121.223 0.028 0.000 2.141 301 L HA -0.073 4.268 4.340 0.002 0.000 0.209 301 L C 2.695 179.598 176.870 0.055 0.000 1.094 301 L CA 1.097 55.988 54.840 0.084 0.000 0.763 301 L CB -0.392 41.702 42.059 0.057 0.000 0.908 301 L HN 0.223 nan 8.230 nan 0.000 0.437 302 R N -0.158 120.346 120.500 0.007 0.000 2.092 302 R HA -0.088 4.253 4.340 0.002 0.000 0.231 302 R C 2.226 178.523 176.300 -0.004 0.000 1.119 302 R CA 1.100 57.201 56.100 0.001 0.000 0.970 302 R CB -0.228 30.061 30.300 -0.018 0.000 0.864 302 R HN 0.351 nan 8.270 nan 0.000 0.440 303 L N -0.679 120.513 121.223 -0.051 0.000 2.162 303 L HA -0.017 4.324 4.340 0.002 0.000 0.205 303 L C 0.378 177.231 176.870 -0.027 0.000 1.086 303 L CA 0.199 54.989 54.840 -0.083 0.000 0.778 303 L CB -0.202 41.745 42.059 -0.186 0.000 0.928 303 L HN 0.052 nan 8.230 nan 0.000 0.446 304 Y N 2.304 122.614 120.300 0.015 0.000 2.632 304 Y HA 0.144 4.695 4.550 0.002 0.000 0.329 304 Y C 0.686 176.606 175.900 0.033 0.000 1.174 304 Y CA -0.067 58.050 58.100 0.028 0.000 1.469 304 Y CB 0.021 38.500 38.460 0.031 0.000 1.242 304 Y HN 0.208 nan 8.280 nan 0.000 0.540 305 R N 2.641 123.290 120.500 0.249 0.000 2.829 305 R HA 0.425 4.766 4.340 0.002 0.000 0.283 305 R C -3.619 172.764 176.300 0.138 0.000 1.013 305 R CA -2.127 54.061 56.100 0.146 0.000 0.848 305 R CB 0.699 31.059 30.300 0.099 0.000 1.291 305 R HN 0.188 nan 8.270 nan 0.000 0.496 306 P HA 0.103 nan 4.420 nan 0.000 0.266 306 P C 0.596 177.953 177.300 0.096 0.000 1.195 306 P CA 1.770 64.931 63.100 0.102 0.000 0.768 306 P CB 0.665 32.415 31.700 0.083 0.000 0.838 307 G N 0.632 109.493 108.800 0.102 0.000 2.234 307 G HA2 -0.215 3.746 3.960 0.002 0.000 0.235 307 G HA3 -0.215 3.746 3.960 0.002 0.000 0.235 307 G C 0.536 175.490 174.900 0.090 0.000 0.997 307 G CA 0.375 45.526 45.100 0.086 0.000 0.623 307 G HN 0.790 nan 8.290 nan 0.000 0.514 308 T N 0.012 114.632 114.554 0.111 0.000 2.888 308 T HA 0.750 5.102 4.350 0.002 0.000 0.283 308 T C 0.522 175.316 174.700 0.156 0.000 1.013 308 T CA 1.023 63.189 62.100 0.111 0.000 0.938 308 T CB 1.261 70.181 68.868 0.087 0.000 1.298 308 T HN 1.511 nan 8.240 nan 0.000 0.580 309 S N -0.602 115.193 115.700 0.158 0.000 2.618 309 S HA 0.475 4.946 4.470 0.002 0.000 0.277 309 S C 1.131 175.870 174.600 0.232 0.000 1.138 309 S CA -0.861 57.454 58.200 0.193 0.000 0.844 309 S CB 0.644 63.927 63.200 0.138 0.000 1.127 309 S HN 0.603 nan 8.310 nan 0.000 0.474 310 I N 0.642 121.359 120.570 0.245 0.000 2.208 310 I HA -0.146 4.025 4.170 0.002 0.000 0.245 310 I C 2.386 178.572 176.117 0.115 0.000 1.097 310 I CA 1.160 62.602 61.300 0.236 0.000 1.363 310 I CB -0.370 37.696 38.000 0.110 0.000 1.051 310 I HN 0.637 nan 8.210 nan 0.000 0.413 311 L N 1.068 122.339 121.223 0.079 0.000 2.012 311 L HA -0.255 4.087 4.340 0.002 0.000 0.210 311 L C 2.453 179.338 176.870 0.025 0.000 1.073 311 L CA 2.059 56.925 54.840 0.044 0.000 0.748 311 L CB -0.736 41.349 42.059 0.042 0.000 0.891 311 L HN 0.273 nan 8.230 nan 0.000 0.431 312 E N -1.095 119.121 120.200 0.027 0.000 2.051 312 E HA -0.189 4.162 4.350 0.002 0.000 0.192 312 E C 2.029 178.598 176.600 -0.052 0.000 0.991 312 E CA 1.764 58.162 56.400 -0.004 0.000 0.799 312 E CB -0.066 29.640 29.700 0.008 0.000 0.748 312 E HN 0.390 nan 8.360 nan 0.000 0.449 313 V N 0.706 120.564 119.914 -0.094 0.000 2.427 313 V HA -0.229 3.893 4.120 0.002 0.000 0.248 313 V C 2.344 178.358 176.094 -0.134 0.000 1.051 313 V CA 2.061 64.231 62.300 -0.216 0.000 1.048 313 V CB -0.714 30.767 31.823 -0.570 0.000 0.666 313 V HN 0.383 nan 8.190 nan 0.000 0.456 314 T N 0.561 115.086 114.554 -0.047 0.000 2.720 314 T HA -0.161 4.190 4.350 0.002 0.000 0.268 314 T C 1.952 176.632 174.700 -0.032 0.000 1.037 314 T CA 1.643 63.745 62.100 0.004 0.000 1.144 314 T CB -0.680 68.221 68.868 0.056 0.000 0.864 314 T HN 0.632 nan 8.240 nan 0.000 0.444 315 G N 1.577 110.352 108.800 -0.042 0.000 2.440 315 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 315 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 315 G C 1.554 176.403 174.900 -0.086 0.000 1.154 315 G CA 0.657 45.722 45.100 -0.059 0.000 0.767 315 G HN 0.416 nan 8.290 nan 0.000 0.552 316 E N 0.286 120.431 120.200 -0.092 0.000 2.106 316 E HA -0.069 4.282 4.350 0.002 0.000 0.192 316 E C 2.859 179.383 176.600 -0.126 0.000 0.984 316 E CA 0.761 57.098 56.400 -0.105 0.000 0.806 316 E CB -0.433 29.199 29.700 -0.114 0.000 0.750 316 E HN 0.343 nan 8.360 nan 0.000 0.458 317 V N 1.211 121.044 119.914 -0.135 0.000 2.358 317 V HA -0.198 3.923 4.120 0.002 0.000 0.246 317 V C 2.582 178.559 176.094 -0.194 0.000 1.047 317 V CA 1.136 63.336 62.300 -0.167 0.000 1.035 317 V CB -0.455 31.270 31.823 -0.164 0.000 0.658 317 V HN 0.054 nan 8.190 nan 0.000 0.452 318 V N 0.136 119.935 119.914 -0.191 0.000 2.332 318 V HA -0.320 3.802 4.120 0.002 0.000 0.248 318 V C 2.593 178.548 176.094 -0.231 0.000 1.055 318 V CA 2.584 64.699 62.300 -0.308 0.000 1.038 318 V CB -0.768 30.813 31.823 -0.403 0.000 0.651 318 V HN 0.536 nan 8.190 nan 0.000 0.450 319 R N -0.087 120.316 120.500 -0.162 0.000 2.083 319 R HA -0.161 4.180 4.340 0.002 0.000 0.237 319 R C 2.250 178.480 176.300 -0.117 0.000 1.137 319 R CA 1.980 58.009 56.100 -0.118 0.000 0.951 319 R CB -0.375 29.869 30.300 -0.093 0.000 0.851 319 R HN 0.479 nan 8.270 nan 0.000 0.434 320 I N 0.429 120.920 120.570 -0.132 0.000 2.163 320 I HA -0.342 3.830 4.170 0.002 0.000 0.243 320 I C 2.492 178.521 176.117 -0.146 0.000 1.085 320 I CA 1.563 62.782 61.300 -0.134 0.000 1.347 320 I CB -0.169 37.742 38.000 -0.148 0.000 1.044 320 I HN 0.310 nan 8.210 nan 0.000 0.408 321 M N -0.358 119.140 119.600 -0.170 0.000 2.077 321 M HA -0.183 4.299 4.480 0.002 0.000 0.261 321 M C 2.430 178.663 176.300 -0.112 0.000 1.070 321 M CA 1.604 56.807 55.300 -0.161 0.000 1.125 321 M CB -0.400 32.102 32.600 -0.162 0.000 1.339 321 M HN 0.069 nan 8.290 nan 0.000 0.409 322 V N -0.136 119.727 119.914 -0.084 0.000 2.287 322 V HA -0.269 3.852 4.120 0.002 0.000 0.248 322 V C 2.373 178.429 176.094 -0.064 0.000 1.053 322 V CA 2.150 64.425 62.300 -0.042 0.000 1.027 322 V CB -0.788 31.020 31.823 -0.025 0.000 0.646 322 V HN 0.443 nan 8.190 nan 0.000 0.447 323 S N 0.545 116.199 115.700 -0.076 0.000 2.359 323 S HA -0.167 4.304 4.470 0.002 0.000 0.224 323 S C 2.085 176.632 174.600 -0.089 0.000 1.035 323 S CA 1.500 59.656 58.200 -0.074 0.000 1.018 323 S CB -0.853 62.303 63.200 -0.073 0.000 0.876 323 S HN 0.702 nan 8.310 nan 0.000 0.448 324 G N 1.586 110.318 108.800 -0.112 0.000 2.421 324 G HA2 -0.133 3.828 3.960 0.002 0.000 0.216 324 G HA3 -0.133 3.828 3.960 0.002 0.000 0.216 324 G C 1.333 176.135 174.900 -0.164 0.000 1.171 324 G CA 0.648 45.667 45.100 -0.133 0.000 0.775 324 G HN 0.441 nan 8.290 nan 0.000 0.543 325 L N 0.249 121.364 121.223 -0.180 0.000 2.141 325 L HA -0.037 4.304 4.340 0.002 0.000 0.209 325 L C 2.951 179.715 176.870 -0.176 0.000 1.094 325 L CA 0.172 54.869 54.840 -0.239 0.000 0.763 325 L CB -0.364 41.540 42.059 -0.259 0.000 0.908 325 L HN 0.080 nan 8.230 nan 0.000 0.437 326 V N 0.138 119.986 119.914 -0.109 0.000 2.343 326 V HA -0.271 3.850 4.120 0.002 0.000 0.247 326 V C 2.441 178.494 176.094 -0.069 0.000 1.051 326 V CA 1.685 63.943 62.300 -0.071 0.000 1.036 326 V CB -0.542 31.254 31.823 -0.045 0.000 0.654 326 V HN 0.453 nan 8.190 nan 0.000 0.451 327 K N 0.018 120.372 120.400 -0.077 0.000 2.211 327 K HA -0.042 4.280 4.320 0.002 0.000 0.203 327 K C 1.905 178.470 176.600 -0.060 0.000 1.050 327 K CA 1.116 57.367 56.287 -0.060 0.000 0.945 327 K CB -0.223 32.241 32.500 -0.059 0.000 0.732 327 K HN 0.404 nan 8.250 nan 0.000 0.451 328 L N -0.087 121.069 121.223 -0.111 0.000 2.492 328 L HA 0.072 4.413 4.340 0.002 0.000 0.223 328 L C 1.173 178.009 176.870 -0.056 0.000 1.132 328 L CA 0.483 55.252 54.840 -0.117 0.000 0.850 328 L CB -0.301 41.539 42.059 -0.364 0.000 0.966 328 L HN 0.429 nan 8.230 nan 0.000 0.454 329 G N 0.350 109.112 108.800 -0.064 0.000 2.136 329 G HA2 -0.294 3.667 3.960 0.002 0.000 0.242 329 G HA3 -0.294 3.667 3.960 0.002 0.000 0.242 329 G C 0.766 175.641 174.900 -0.041 0.000 0.989 329 G CA 0.460 45.547 45.100 -0.021 0.000 0.682 329 G HN 0.368 nan 8.290 nan 0.000 0.522 330 I N -0.514 119.965 120.570 -0.151 0.000 2.406 330 I HA 0.206 4.377 4.170 0.002 0.000 0.249 330 I C 1.485 177.539 176.117 -0.106 0.000 1.122 330 I CA 0.869 62.045 61.300 -0.205 0.000 1.431 330 I CB -0.042 37.664 38.000 -0.490 0.000 1.087 330 I HN 0.139 nan 8.210 nan 0.000 0.424 331 L N 0.581 121.752 121.223 -0.086 0.000 2.330 331 L HA 0.460 4.801 4.340 0.002 0.000 0.271 331 L C -0.520 176.352 176.870 0.003 0.000 1.013 331 L CA -0.683 54.162 54.840 0.009 0.000 0.816 331 L CB 1.703 43.779 42.059 0.029 0.000 1.287 331 L HN -0.053 nan 8.230 nan 0.000 0.435 332 K N 1.222 121.637 120.400 0.026 0.000 2.443 332 K HA 0.783 5.105 4.320 0.002 0.000 0.252 332 K C -0.394 176.217 176.600 0.019 0.000 0.933 332 K CA -0.586 55.712 56.287 0.017 0.000 0.792 332 K CB 2.461 34.973 32.500 0.021 0.000 1.185 332 K HN 0.833 nan 8.250 nan 0.000 0.425 333 G N 1.622 110.429 108.800 0.010 0.000 2.315 333 G HA2 -0.148 3.813 3.960 0.002 0.000 0.296 333 G HA3 -0.148 3.813 3.960 0.002 0.000 0.296 333 G C -1.772 173.131 174.900 0.005 0.000 1.289 333 G CA -0.914 44.192 45.100 0.010 0.000 0.996 333 G HN 0.626 nan 8.290 nan 0.000 0.487 334 D N -0.117 120.286 120.400 0.005 0.000 2.308 334 D HA 0.339 4.981 4.640 0.002 0.000 0.251 334 D C 1.875 178.176 176.300 0.002 0.000 1.127 334 D CA 0.030 54.031 54.000 0.001 0.000 0.876 334 D CB 1.725 42.526 40.800 0.001 0.000 1.176 334 D HN 0.158 nan 8.370 nan 0.000 0.446 335 V N 4.303 124.213 119.914 -0.006 0.000 2.287 335 V HA -0.258 3.863 4.120 0.002 0.000 0.248 335 V C 1.883 177.974 176.094 -0.005 0.000 1.053 335 V CA 1.728 64.022 62.300 -0.009 0.000 1.027 335 V CB -0.340 31.471 31.823 -0.021 0.000 0.646 335 V HN 0.642 nan 8.190 nan 0.000 0.447 336 D N -0.451 119.945 120.400 -0.006 0.000 2.144 336 D HA -0.158 4.483 4.640 0.002 0.000 0.199 336 D C 2.200 178.503 176.300 0.004 0.000 0.984 336 D CA 1.278 55.276 54.000 -0.005 0.000 0.834 336 D CB -0.120 40.676 40.800 -0.006 0.000 0.955 336 D HN 0.592 nan 8.370 nan 0.000 0.465 337 E N 0.341 120.545 120.200 0.007 0.000 2.072 337 E HA -0.080 4.271 4.350 0.002 0.000 0.191 337 E C 2.431 179.045 176.600 0.024 0.000 0.985 337 E CA 0.340 56.748 56.400 0.013 0.000 0.801 337 E CB -0.045 29.662 29.700 0.011 0.000 0.750 337 E HN 0.232 nan 8.360 nan 0.000 0.452 338 L N 0.737 121.977 121.223 0.028 0.000 2.046 338 L HA -0.208 4.133 4.340 0.002 0.000 0.208 338 L C 2.454 179.365 176.870 0.068 0.000 1.077 338 L CA 1.015 55.884 54.840 0.048 0.000 0.747 338 L CB -0.358 41.730 42.059 0.048 0.000 0.896 338 L HN 0.154 nan 8.230 nan 0.000 0.432 339 I N -0.168 120.429 120.570 0.044 0.000 2.179 339 I HA -0.312 3.859 4.170 0.002 0.000 0.242 339 I C 2.776 178.925 176.117 0.053 0.000 1.088 339 I CA 1.258 62.581 61.300 0.039 0.000 1.357 339 I CB -0.439 37.556 38.000 -0.008 0.000 1.051 339 I HN 0.217 nan 8.210 nan 0.000 0.409 340 A N 0.574 123.415 122.820 0.034 0.000 1.978 340 A HA -0.242 4.080 4.320 0.002 0.000 0.220 340 A C 2.116 179.722 177.584 0.036 0.000 1.170 340 A CA 1.806 53.860 52.037 0.029 0.000 0.636 340 A CB -0.642 18.369 19.000 0.018 0.000 0.810 340 A HN 0.692 nan 8.150 nan 0.000 0.448 341 Q N -0.984 118.842 119.800 0.043 0.000 2.222 341 Q HA 0.109 4.451 4.340 0.002 0.000 0.206 341 Q C -0.532 175.496 176.000 0.047 0.000 0.877 341 Q CA -0.051 55.773 55.803 0.035 0.000 0.958 341 Q CB -0.264 28.489 28.738 0.025 0.000 1.075 341 Q HN 0.499 nan 8.270 nan 0.000 0.483 342 N N 0.623 119.384 118.700 0.102 0.000 2.705 342 N HA -0.230 4.512 4.740 0.002 0.000 0.255 342 N C 0.380 175.932 175.510 0.070 0.000 1.008 342 N CA 0.823 53.969 53.050 0.160 0.000 0.742 342 N CB -0.795 37.720 38.487 0.048 0.000 0.906 342 N HN 0.605 nan 8.380 nan 0.000 0.541 343 A N 0.329 123.247 122.820 0.164 0.000 2.168 343 A HA -0.148 4.173 4.320 0.002 0.000 0.215 343 A C 1.831 179.520 177.584 0.175 0.000 1.152 343 A CA 1.295 53.401 52.037 0.115 0.000 0.716 343 A CB -0.441 18.633 19.000 0.124 0.000 0.794 343 A HN 0.706 nan 8.150 nan 0.000 0.465 344 H N -1.055 118.092 119.070 0.129 0.000 2.524 344 H HA 0.081 4.638 4.556 0.002 0.000 0.282 344 H C 1.616 177.046 175.328 0.171 0.000 1.016 344 H CA 0.837 57.017 56.048 0.221 0.000 1.270 344 H CB -0.324 29.546 29.762 0.180 0.000 1.394 344 H HN 0.308 nan 8.280 nan 0.000 0.568 345 R N 0.916 121.073 120.500 -0.571 0.000 2.103 345 R HA -0.076 4.266 4.340 0.002 0.000 0.242 345 R C -0.542 175.576 176.300 -0.304 0.000 1.142 345 R CA 1.319 57.122 56.100 -0.496 0.000 0.960 345 R CB -1.497 28.553 30.300 -0.416 0.000 0.858 345 R HN 0.455 nan 8.270 nan 0.000 0.439 346 P HA -0.097 nan 4.420 nan 0.000 0.221 346 P C 0.704 177.684 177.300 -0.533 0.000 1.145 346 P CA 1.252 64.016 63.100 -0.559 0.000 0.795 346 P CB -0.068 31.102 31.700 -0.884 0.000 0.775 347 F N -3.533 116.458 119.950 0.069 0.000 2.717 347 F HA 0.319 4.848 4.527 0.002 0.000 0.297 347 F C 0.751 176.718 175.800 0.279 0.000 1.113 347 F CA -0.069 58.017 58.000 0.144 0.000 1.319 347 F CB 0.087 39.133 39.000 0.078 0.000 1.097 347 F HN -0.245 nan 8.300 nan 0.000 0.595 348 F N 2.627 122.671 119.950 0.157 0.000 2.949 348 F HA 0.339 4.868 4.527 0.003 0.000 0.376 348 F C 0.327 176.095 175.800 -0.053 0.000 1.205 348 F CA -1.559 56.486 58.000 0.075 0.000 1.155 348 F CB 0.963 40.011 39.000 0.080 0.000 1.495 348 F HN -0.054 nan 8.300 nan 0.000 0.551 349 M N 2.762 122.179 119.600 -0.305 0.000 2.333 349 M HA 0.298 4.779 4.480 0.002 0.000 0.257 349 M C -0.825 175.255 176.300 -0.367 0.000 1.078 349 M CA 0.457 55.565 55.300 -0.319 0.000 1.005 349 M CB -1.414 31.095 32.600 -0.151 0.000 1.444 349 M HN 0.567 nan 8.290 nan 0.000 0.496 350 H N -0.838 117.931 119.070 -0.502 0.000 2.754 350 H HA 0.843 5.400 4.556 0.002 0.000 0.352 350 H C 0.203 175.221 175.328 -0.516 0.000 1.213 350 H CA -0.677 55.142 56.048 -0.382 0.000 1.244 350 H CB 0.076 29.730 29.762 -0.181 0.000 1.843 350 H HN 0.075 nan 8.280 nan 0.000 0.587 351 G N -0.300 108.469 108.800 -0.051 0.000 2.569 351 G HA2 0.205 4.166 3.960 0.002 0.000 0.249 351 G HA3 0.205 4.166 3.960 0.002 0.000 0.249 351 G C 0.337 175.373 174.900 0.227 0.000 1.216 351 G CA -0.376 44.704 45.100 -0.033 0.000 0.845 351 G HN 0.675 nan 8.290 nan 0.000 0.568 352 L N 0.207 121.576 121.223 0.244 0.000 2.156 352 L HA 0.253 4.594 4.340 0.002 0.000 0.208 352 L C 0.959 177.957 176.870 0.214 0.000 1.095 352 L CA 1.242 56.289 54.840 0.344 0.000 0.770 352 L CB -0.028 42.198 42.059 0.278 0.000 0.914 352 L HN 0.388 nan 8.230 nan 0.000 0.439 353 S N -1.933 113.826 115.700 0.098 0.000 2.533 353 S HA 0.562 5.033 4.470 0.002 0.000 0.271 353 S C -1.457 173.087 174.600 -0.094 0.000 1.143 353 S CA -0.609 57.572 58.200 -0.031 0.000 0.891 353 S CB 1.357 64.540 63.200 -0.029 0.000 1.105 353 S HN 0.534 nan 8.310 nan 0.000 0.468 354 H N -1.494 117.538 119.070 -0.062 0.000 2.865 354 H HA 0.700 5.258 4.556 0.003 0.000 0.372 354 H C -1.296 174.056 175.328 0.040 0.000 1.173 354 H CA -1.184 54.831 56.048 -0.055 0.000 1.147 354 H CB 0.327 30.065 29.762 -0.039 0.000 1.805 354 H HN 0.650 nan 8.280 nan 0.000 0.553 355 W N 1.202 122.687 121.300 0.308 0.000 2.148 355 W HA 0.317 4.978 4.660 0.001 0.000 0.347 355 W C -0.544 176.102 176.519 0.212 0.000 1.288 355 W CA -0.631 56.762 57.345 0.080 0.000 1.252 355 W CB 0.449 29.853 29.460 -0.094 0.000 1.156 355 W HN 0.457 nan 8.180 nan 0.000 0.580 356 L N 2.226 123.666 121.223 0.361 0.000 2.431 356 L HA 0.879 5.221 4.340 0.002 0.000 0.266 356 L C -0.002 176.990 176.870 0.203 0.000 0.978 356 L CA -0.038 54.968 54.840 0.277 0.000 0.822 356 L CB 1.789 43.967 42.059 0.198 0.000 1.310 356 L HN 0.621 nan 8.230 nan 0.000 0.409 357 G N 2.812 111.731 108.800 0.199 0.000 2.725 357 G HA2 0.093 4.054 3.960 0.002 0.000 0.098 357 G HA3 0.093 4.054 3.960 0.002 0.000 0.098 357 G C 0.122 175.095 174.900 0.122 0.000 1.188 357 G CA -0.092 45.145 45.100 0.229 0.000 1.237 357 G HN 0.547 nan 8.290 nan 0.000 0.596 358 L N 1.086 122.263 121.223 -0.078 0.000 2.275 358 L HA 0.191 4.532 4.340 0.002 0.000 0.215 358 L C 0.113 176.907 176.870 -0.127 0.000 1.119 358 L CA 0.971 55.650 54.840 -0.267 0.000 0.790 358 L CB -0.168 41.738 42.059 -0.254 0.000 0.919 358 L HN 0.228 nan 8.230 nan 0.000 0.443 359 D N -1.624 118.748 120.400 -0.046 0.000 2.342 359 D HA 0.093 4.734 4.640 0.002 0.000 0.243 359 D C 0.623 176.945 176.300 0.037 0.000 1.019 359 D CA -0.200 53.786 54.000 -0.023 0.000 0.864 359 D CB 3.167 43.949 40.800 -0.030 0.000 1.315 359 D HN -0.298 nan 8.370 nan 0.000 0.468 360 V N 2.062 121.977 119.914 0.001 0.000 2.343 360 V HA -0.178 3.943 4.120 0.002 0.000 0.247 360 V C 0.397 176.513 176.094 0.036 0.000 1.051 360 V CA 1.643 63.955 62.300 0.019 0.000 1.036 360 V CB -0.350 31.422 31.823 -0.085 0.000 0.654 360 V HN 0.483 nan 8.190 nan 0.000 0.451 361 H N 0.661 119.673 119.070 -0.096 0.000 2.818 361 H HA 0.308 4.865 4.556 0.001 0.000 0.269 361 H C -0.631 174.730 175.328 0.055 0.000 1.277 361 H CA -0.689 55.287 56.048 -0.120 0.000 1.290 361 H CB 0.422 30.050 29.762 -0.223 0.000 1.479 361 H HN 0.389 nan 8.280 nan 0.000 0.507 362 D N 1.913 122.492 120.400 0.299 0.000 2.358 362 D HA 0.061 4.703 4.640 0.002 0.000 0.244 362 D C 0.223 176.622 176.300 0.166 0.000 1.163 362 D CA -0.563 53.546 54.000 0.182 0.000 0.945 362 D CB 1.173 42.080 40.800 0.178 0.000 1.152 362 D HN 0.270 nan 8.370 nan 0.000 0.451 363 V N -0.846 119.038 119.914 -0.050 0.000 3.237 363 V HA 0.772 4.893 4.120 0.002 0.000 0.305 363 V C 0.579 176.587 176.094 -0.143 0.000 1.096 363 V CA 0.086 62.283 62.300 -0.173 0.000 1.130 363 V CB 0.321 31.754 31.823 -0.649 0.000 1.048 363 V HN 0.850 nan 8.190 nan 0.000 0.484 364 G N 0.976 109.731 108.800 -0.075 0.000 2.627 364 G HA2 0.171 4.132 3.960 0.002 0.000 0.680 364 G HA3 0.171 4.132 3.960 0.002 0.000 0.680 364 G C -1.095 173.830 174.900 0.041 0.000 1.341 364 G CA -0.479 44.516 45.100 -0.176 0.000 0.835 364 G HN 1.402 nan 8.290 nan 0.000 0.643 365 V N 2.629 122.583 119.914 0.066 0.000 2.521 365 V HA 0.218 4.339 4.120 0.002 0.000 0.286 365 V C 1.134 177.396 176.094 0.280 0.000 1.034 365 V CA 0.457 62.864 62.300 0.180 0.000 1.045 365 V CB 0.784 32.693 31.823 0.142 0.000 0.974 365 V HN 0.696 nan 8.190 nan 0.000 0.480 366 Y N 3.014 123.509 120.300 0.325 0.000 2.490 366 Y HA 0.375 4.926 4.550 0.001 0.000 0.285 366 Y C 1.587 177.585 175.900 0.165 0.000 1.117 366 Y CA 0.907 59.157 58.100 0.251 0.000 1.262 366 Y CB -0.138 38.332 38.460 0.018 0.000 1.043 366 Y HN 0.911 nan 8.280 nan 0.000 0.553 367 G N 0.931 109.898 108.800 0.278 0.000 2.787 367 G HA2 -0.294 3.667 3.960 0.002 0.000 0.685 367 G HA3 -0.294 3.667 3.960 0.002 0.000 0.685 367 G C -0.559 174.424 174.900 0.138 0.000 1.437 367 G CA -0.507 44.701 45.100 0.180 0.000 0.872 367 G HN 0.264 nan 8.290 nan 0.000 0.566 368 Q N 0.557 120.412 119.800 0.092 0.000 2.263 368 Q HA 0.306 4.648 4.340 0.002 0.000 0.289 368 Q C 0.546 176.572 176.000 0.042 0.000 1.061 368 Q CA 0.945 56.782 55.803 0.057 0.000 0.927 368 Q CB 0.045 28.810 28.738 0.045 0.000 1.154 368 Q HN 0.649 nan 8.270 nan 0.000 0.378 369 D N 3.756 124.163 120.400 0.011 0.000 2.911 369 D HA -0.241 4.401 4.640 0.002 0.000 0.227 369 D C -0.616 175.679 176.300 -0.008 0.000 1.164 369 D CA 1.296 55.289 54.000 -0.012 0.000 0.782 369 D CB -0.710 40.090 40.800 0.000 0.000 1.094 369 D HN 0.919 nan 8.370 nan 0.000 0.425 370 R N -1.964 118.544 120.500 0.013 0.000 3.422 370 R HA -0.217 4.124 4.340 0.002 0.000 0.267 370 R C 1.013 177.371 176.300 0.097 0.000 1.074 370 R CA 1.034 57.169 56.100 0.057 0.000 0.718 370 R CB -2.900 27.361 30.300 -0.065 0.000 1.157 370 R HN 0.477 nan 8.270 nan 0.000 0.440 371 S N -0.633 115.131 115.700 0.106 0.000 2.593 371 S HA -0.024 4.447 4.470 0.002 0.000 0.217 371 S C 0.927 175.608 174.600 0.135 0.000 0.966 371 S CA -0.249 58.013 58.200 0.103 0.000 0.914 371 S CB 0.270 63.517 63.200 0.079 0.000 0.776 371 S HN 0.477 nan 8.310 nan 0.000 0.523 372 R N 1.674 122.282 120.500 0.181 0.000 2.585 372 R HA 0.088 4.429 4.340 0.002 0.000 0.275 372 R C -0.244 176.175 176.300 0.198 0.000 1.018 372 R CA -0.236 55.984 56.100 0.201 0.000 1.072 372 R CB 0.114 30.578 30.300 0.273 0.000 0.953 372 R HN 0.201 nan 8.270 nan 0.000 0.419 373 I N 6.326 126.994 120.570 0.163 0.000 2.533 373 I HA -0.011 4.160 4.170 0.002 0.000 0.284 373 I C 0.635 176.855 176.117 0.173 0.000 1.109 373 I CA 0.111 61.502 61.300 0.152 0.000 1.412 373 I CB 0.178 38.250 38.000 0.119 0.000 1.396 373 I HN 0.615 nan 8.210 nan 0.000 0.543 374 L N 7.185 128.515 121.223 0.179 0.000 2.439 374 L HA 0.242 4.584 4.340 0.002 0.000 0.269 374 L C 0.508 177.465 176.870 0.145 0.000 1.179 374 L CA -0.025 54.917 54.840 0.170 0.000 0.828 374 L CB 0.410 42.578 42.059 0.181 0.000 1.106 374 L HN 0.591 nan 8.230 nan 0.000 0.467 375 E N 2.389 122.673 120.200 0.141 0.000 2.393 375 E HA 0.398 4.749 4.350 0.002 0.000 0.273 375 E C -2.549 174.154 176.600 0.172 0.000 0.918 375 E CA -2.149 54.364 56.400 0.189 0.000 0.773 375 E CB 1.935 31.833 29.700 0.331 0.000 1.275 375 E HN 0.299 nan 8.360 nan 0.000 0.451 376 P HA 0.020 nan 4.420 nan 0.000 0.265 376 P C 0.546 177.957 177.300 0.185 0.000 1.193 376 P CA 0.999 64.173 63.100 0.124 0.000 0.765 376 P CB 0.445 32.199 31.700 0.089 0.000 0.823 377 G N 1.613 110.472 108.800 0.100 0.000 2.232 377 G HA2 -0.238 3.723 3.960 0.002 0.000 0.226 377 G HA3 -0.238 3.723 3.960 0.002 0.000 0.226 377 G C 0.174 175.031 174.900 -0.071 0.000 0.996 377 G CA -0.335 44.820 45.100 0.091 0.000 0.626 377 G HN 0.455 nan 8.290 nan 0.000 0.509 378 M N 1.287 120.770 119.600 -0.195 0.000 2.228 378 M HA 0.488 4.969 4.480 0.002 0.000 0.351 378 M C 0.075 176.299 176.300 -0.127 0.000 1.233 378 M CA 0.226 55.321 55.300 -0.340 0.000 1.129 378 M CB 1.457 33.823 32.600 -0.389 0.000 1.604 378 M HN -0.024 nan 8.290 nan 0.000 0.457 379 V N 5.514 125.376 119.914 -0.087 0.000 2.540 379 V HA 0.708 4.829 4.120 0.002 0.000 0.302 379 V C -0.364 175.796 176.094 0.109 0.000 1.035 379 V CA -0.754 61.550 62.300 0.008 0.000 0.873 379 V CB 1.604 33.438 31.823 0.020 0.000 0.992 379 V HN 0.841 nan 8.190 nan 0.000 0.428 380 L N 1.978 123.226 121.223 0.043 0.000 2.600 380 L HA 0.956 5.297 4.340 0.002 0.000 0.257 380 L C -0.151 176.647 176.870 -0.120 0.000 1.048 380 L CA -0.726 54.114 54.840 0.000 0.000 0.869 380 L CB 2.339 44.374 42.059 -0.039 0.000 1.482 380 L HN 0.614 nan 8.230 nan 0.000 0.408 381 T N -1.137 113.267 114.554 -0.249 0.000 2.927 381 T HA 0.766 5.117 4.350 0.002 0.000 0.281 381 T C -0.354 174.271 174.700 -0.126 0.000 0.998 381 T CA -0.711 61.255 62.100 -0.223 0.000 1.019 381 T CB 1.763 70.386 68.868 -0.407 0.000 1.061 381 T HN 0.541 nan 8.240 nan 0.000 0.518 382 V N 2.622 122.527 119.914 -0.014 0.000 2.447 382 V HA 0.473 4.594 4.120 0.002 0.000 0.292 382 V C -0.333 175.815 176.094 0.091 0.000 1.021 382 V CA -0.764 61.591 62.300 0.092 0.000 0.850 382 V CB 1.058 32.974 31.823 0.155 0.000 1.005 382 V HN 1.113 nan 8.190 nan 0.000 0.426 383 E N 4.591 124.876 120.200 0.143 0.000 3.626 383 E HA 0.345 4.696 4.350 0.002 0.000 0.245 383 E C -3.048 173.717 176.600 0.276 0.000 1.236 383 E CA -1.596 54.917 56.400 0.187 0.000 1.072 383 E CB 1.746 31.570 29.700 0.207 0.000 1.309 383 E HN 0.468 nan 8.360 nan 0.000 0.400 384 P HA 0.291 nan 4.420 nan 0.000 0.272 384 P C 0.165 177.410 177.300 -0.091 0.000 1.223 384 P CA 0.291 63.295 63.100 -0.160 0.000 0.784 384 P CB 1.518 33.035 31.700 -0.305 0.000 0.923 385 G N 0.758 109.403 108.800 -0.259 0.000 2.698 385 G HA2 0.602 4.563 3.960 0.002 0.000 0.293 385 G HA3 0.602 4.563 3.960 0.002 0.000 0.293 385 G C -2.073 172.529 174.900 -0.497 0.000 1.437 385 G CA -0.671 44.268 45.100 -0.268 0.000 0.852 385 G HN 0.415 nan 8.290 nan 0.000 0.499 386 L N 0.362 121.153 121.223 -0.720 0.000 2.410 386 L HA 0.539 4.880 4.340 0.002 0.000 0.270 386 L C -1.508 174.975 176.870 -0.645 0.000 0.983 386 L CA -0.865 53.681 54.840 -0.489 0.000 0.822 386 L CB 2.326 44.225 42.059 -0.268 0.000 1.285 386 L HN 0.593 nan 8.230 nan 0.000 0.409 387 Y N 3.858 124.281 120.300 0.205 0.000 2.327 387 Y HA 0.497 5.049 4.550 0.003 0.000 0.325 387 Y C -0.301 175.754 175.900 0.259 0.000 0.999 387 Y CA -0.967 57.244 58.100 0.185 0.000 1.195 387 Y CB 1.583 40.139 38.460 0.159 0.000 1.132 387 Y HN 0.227 nan 8.280 nan 0.000 0.455 388 I N 3.278 124.036 120.570 0.313 0.000 2.328 388 I HA 0.460 4.632 4.170 0.002 0.000 0.287 388 I C 0.604 176.863 176.117 0.237 0.000 1.012 388 I CA -1.066 60.427 61.300 0.323 0.000 1.195 388 I CB 0.673 38.789 38.000 0.192 0.000 1.350 388 I HN 0.732 nan 8.210 nan 0.000 0.464 389 A N 8.831 131.781 122.820 0.217 0.000 2.483 389 A HA 0.349 4.671 4.320 0.002 0.000 0.238 389 A C -1.325 176.325 177.584 0.111 0.000 1.070 389 A CA -0.678 51.438 52.037 0.132 0.000 0.770 389 A CB -0.253 18.800 19.000 0.088 0.000 1.008 389 A HN 0.559 nan 8.150 nan 0.000 0.497 390 P HA -0.144 nan 4.420 nan 0.000 0.219 390 P C 0.519 177.853 177.300 0.056 0.000 1.146 390 P CA 1.717 64.852 63.100 0.058 0.000 0.808 390 P CB 0.108 31.829 31.700 0.036 0.000 0.779 391 D N -1.858 118.576 120.400 0.056 0.000 2.402 391 D HA 0.133 4.774 4.640 0.002 0.000 0.216 391 D C 0.372 176.710 176.300 0.064 0.000 1.128 391 D CA -0.334 53.696 54.000 0.049 0.000 0.833 391 D CB -0.340 40.480 40.800 0.034 0.000 0.971 391 D HN -0.042 nan 8.370 nan 0.000 0.503 392 A N 0.889 123.766 122.820 0.095 0.000 2.498 392 A HA 0.093 4.415 4.320 0.002 0.000 0.239 392 A C 0.589 178.247 177.584 0.122 0.000 1.068 392 A CA -0.059 52.056 52.037 0.130 0.000 0.766 392 A CB 0.305 19.442 19.000 0.228 0.000 1.003 392 A HN 0.047 nan 8.150 nan 0.000 0.497 393 E N 1.395 121.666 120.200 0.118 0.000 1.892 393 E HA 0.316 4.667 4.350 0.002 0.000 0.271 393 E C -0.164 176.509 176.600 0.122 0.000 1.146 393 E CA 0.120 56.579 56.400 0.099 0.000 1.096 393 E CB -0.156 29.588 29.700 0.072 0.000 1.155 393 E HN 0.608 nan 8.360 nan 0.000 0.458 394 V N -0.922 119.068 119.914 0.127 0.000 3.182 394 V HA 0.653 4.774 4.120 0.002 0.000 0.308 394 V C -2.751 173.423 176.094 0.133 0.000 1.240 394 V CA -2.927 59.451 62.300 0.131 0.000 1.063 394 V CB 1.618 33.522 31.823 0.136 0.000 1.076 394 V HN 0.039 nan 8.190 nan 0.000 0.446 395 P HA 0.101 nan 4.420 nan 0.000 0.264 395 P C 0.728 178.066 177.300 0.064 0.000 1.183 395 P CA 0.349 63.525 63.100 0.127 0.000 0.763 395 P CB 0.459 32.275 31.700 0.194 0.000 0.807 396 E N 3.564 123.759 120.200 -0.009 0.000 2.160 396 E HA -0.265 4.087 4.350 0.002 0.000 0.195 396 E C 1.442 177.995 176.600 -0.079 0.000 0.991 396 E CA 1.247 57.634 56.400 -0.022 0.000 0.810 396 E CB 0.109 29.794 29.700 -0.026 0.000 0.742 396 E HN 0.519 nan 8.360 nan 0.000 0.466 397 Q N -0.451 119.218 119.800 -0.219 0.000 2.364 397 Q HA -0.171 4.170 4.340 0.002 0.000 0.207 397 Q C 1.087 176.897 176.000 -0.318 0.000 0.970 397 Q CA 1.071 56.689 55.803 -0.308 0.000 0.888 397 Q CB -0.574 27.901 28.738 -0.439 0.000 0.951 397 Q HN 0.418 nan 8.270 nan 0.000 0.469 398 Y N 1.185 121.485 120.300 -0.001 0.000 2.523 398 Y HA 0.256 4.807 4.550 0.002 0.000 0.279 398 Y C 0.815 176.724 175.900 0.016 0.000 1.139 398 Y CA -0.371 57.726 58.100 -0.004 0.000 1.296 398 Y CB 0.192 38.630 38.460 -0.036 0.000 1.045 398 Y HN -0.026 nan 8.280 nan 0.000 0.538 399 R N 0.434 121.013 120.500 0.130 0.000 2.537 399 R HA 0.277 4.618 4.340 0.002 0.000 0.280 399 R C 1.153 177.505 176.300 0.088 0.000 1.058 399 R CA 0.829 56.996 56.100 0.112 0.000 1.057 399 R CB -0.035 30.312 30.300 0.078 0.000 0.973 399 R HN 0.476 nan 8.270 nan 0.000 0.438 400 G N 2.611 111.470 108.800 0.097 0.000 2.147 400 G HA2 -0.266 3.695 3.960 0.002 0.000 0.244 400 G HA3 -0.266 3.695 3.960 0.002 0.000 0.244 400 G C 0.056 175.003 174.900 0.078 0.000 1.005 400 G CA -0.334 44.810 45.100 0.074 0.000 0.713 400 G HN 0.536 nan 8.290 nan 0.000 0.515 401 I N 0.955 121.591 120.570 0.110 0.000 2.354 401 I HA 0.583 4.754 4.170 0.002 0.000 0.292 401 I C 0.787 176.981 176.117 0.129 0.000 0.989 401 I CA -0.381 60.983 61.300 0.108 0.000 1.188 401 I CB 1.851 39.923 38.000 0.121 0.000 1.342 401 I HN 0.148 nan 8.210 nan 0.000 0.457 402 G N 7.591 116.473 108.800 0.136 0.000 2.644 402 G HA2 0.751 4.712 3.960 0.002 0.000 0.300 402 G HA3 0.751 4.712 3.960 0.002 0.000 0.300 402 G C -0.936 174.039 174.900 0.125 0.000 1.395 402 G CA -0.299 44.924 45.100 0.206 0.000 0.964 402 G HN 0.473 nan 8.290 nan 0.000 0.511 403 I N 1.626 122.172 120.570 -0.040 0.000 2.499 403 I HA 0.561 4.732 4.170 0.002 0.000 0.288 403 I C -0.166 175.887 176.117 -0.107 0.000 1.048 403 I CA -0.855 60.442 61.300 -0.004 0.000 1.062 403 I CB 2.610 40.614 38.000 0.008 0.000 1.238 403 I HN 0.427 nan 8.210 nan 0.000 0.426 404 R N 6.791 127.334 120.500 0.072 0.000 2.673 404 R HA 0.780 5.122 4.340 0.002 0.000 0.281 404 R C -1.948 174.411 176.300 0.099 0.000 0.991 404 R CA -0.547 55.615 56.100 0.102 0.000 0.896 404 R CB 2.058 32.535 30.300 0.295 0.000 1.201 404 R HN 0.627 nan 8.270 nan 0.000 0.457 405 I N 2.597 123.191 120.570 0.039 0.000 2.478 405 I HA 0.352 4.524 4.170 0.002 0.000 0.287 405 I C -0.926 175.224 176.117 0.055 0.000 1.042 405 I CA -0.610 60.715 61.300 0.043 0.000 1.067 405 I CB 2.103 40.069 38.000 -0.055 0.000 1.233 405 I HN 0.628 nan 8.210 nan 0.000 0.431 406 E N 5.488 125.732 120.200 0.075 0.000 2.246 406 E HA 0.425 4.776 4.350 0.002 0.000 0.266 406 E C -1.724 174.902 176.600 0.045 0.000 0.880 406 E CA -0.567 55.877 56.400 0.073 0.000 0.762 406 E CB 1.912 31.677 29.700 0.107 0.000 1.180 406 E HN 0.460 nan 8.360 nan 0.000 0.416 407 D N 2.492 122.915 120.400 0.038 0.000 2.374 407 D HA 0.374 5.015 4.640 0.002 0.000 0.239 407 D C -1.230 175.082 176.300 0.020 0.000 0.991 407 D CA -0.397 53.620 54.000 0.028 0.000 0.960 407 D CB 1.662 42.481 40.800 0.031 0.000 1.284 407 D HN 0.365 nan 8.370 nan 0.000 0.512 408 D N 0.849 121.262 120.400 0.021 0.000 2.278 408 D HA 0.446 5.087 4.640 0.002 0.000 0.245 408 D C 0.054 176.359 176.300 0.007 0.000 1.052 408 D CA -0.339 53.668 54.000 0.012 0.000 0.834 408 D CB 1.731 42.554 40.800 0.038 0.000 1.194 408 D HN 0.329 nan 8.370 nan 0.000 0.481 409 I N -1.671 118.892 120.570 -0.013 0.000 2.892 409 I HA 0.699 4.870 4.170 0.002 0.000 0.306 409 I C -1.056 175.049 176.117 -0.019 0.000 1.078 409 I CA -1.197 60.096 61.300 -0.012 0.000 1.032 409 I CB 2.377 40.369 38.000 -0.013 0.000 1.229 409 I HN 0.089 nan 8.210 nan 0.000 0.435 410 V N 5.645 125.554 119.914 -0.008 0.000 2.495 410 V HA 0.490 4.611 4.120 0.002 0.000 0.298 410 V C -0.204 175.890 176.094 -0.001 0.000 1.031 410 V CA -0.703 61.592 62.300 -0.009 0.000 0.871 410 V CB 1.744 33.564 31.823 -0.005 0.000 0.988 410 V HN 0.562 nan 8.190 nan 0.000 0.432 411 I N 6.466 127.034 120.570 -0.003 0.000 2.496 411 I HA 0.293 4.465 4.170 0.002 0.000 0.285 411 I C 0.892 177.030 176.117 0.035 0.000 1.080 411 I CA 0.560 61.873 61.300 0.023 0.000 1.404 411 I CB 0.849 38.867 38.000 0.029 0.000 1.403 411 I HN 0.893 nan 8.210 nan 0.000 0.539 412 T N 2.431 117.010 114.554 0.043 0.000 2.841 412 T HA 0.382 4.733 4.350 0.002 0.000 0.276 412 T C 0.997 175.724 174.700 0.046 0.000 1.003 412 T CA -0.655 61.468 62.100 0.040 0.000 0.995 412 T CB 1.811 70.698 68.868 0.031 0.000 1.260 412 T HN 0.453 nan 8.240 nan 0.000 0.581 413 E N 0.719 120.941 120.200 0.038 0.000 2.085 413 E HA -0.105 4.246 4.350 0.002 0.000 0.194 413 E C 2.170 178.792 176.600 0.038 0.000 0.994 413 E CA 2.229 58.651 56.400 0.036 0.000 0.801 413 E CB -0.598 29.117 29.700 0.026 0.000 0.743 413 E HN 0.917 nan 8.360 nan 0.000 0.453 414 T N -3.891 110.684 114.554 0.036 0.000 2.990 414 T HA 0.400 4.751 4.350 0.002 0.000 0.250 414 T C 1.044 175.769 174.700 0.043 0.000 1.041 414 T CA 0.509 62.630 62.100 0.035 0.000 1.010 414 T CB 0.968 69.852 68.868 0.027 0.000 1.003 414 T HN 0.195 nan 8.240 nan 0.000 0.499 415 G N 1.768 110.597 108.800 0.049 0.000 3.218 415 G HA2 0.471 4.433 3.960 0.002 0.000 0.143 415 G HA3 0.471 4.433 3.960 0.002 0.000 0.143 415 G C -1.623 173.319 174.900 0.069 0.000 1.220 415 G CA -0.191 44.945 45.100 0.061 0.000 1.382 415 G HN 0.741 nan 8.290 nan 0.000 0.682 416 N N -0.580 118.158 118.700 0.063 0.000 2.610 416 N HA 0.525 5.266 4.740 0.002 0.000 0.264 416 N C -1.526 174.008 175.510 0.040 0.000 1.348 416 N CA -0.771 52.312 53.050 0.055 0.000 0.819 416 N CB 2.605 41.137 38.487 0.074 0.000 1.521 416 N HN 0.524 nan 8.380 nan 0.000 0.497 417 E N 0.523 120.740 120.200 0.028 0.000 2.176 417 E HA 0.240 4.592 4.350 0.002 0.000 0.267 417 E C -1.233 175.379 176.600 0.020 0.000 0.893 417 E CA -0.738 55.675 56.400 0.022 0.000 0.761 417 E CB 0.857 30.566 29.700 0.014 0.000 1.133 417 E HN 0.558 nan 8.360 nan 0.000 0.409 418 N N 5.117 123.830 118.700 0.022 0.000 2.406 418 N HA 0.106 4.848 4.740 0.002 0.000 0.251 418 N C 0.539 176.058 175.510 0.015 0.000 1.069 418 N CA -0.011 53.052 53.050 0.022 0.000 0.947 418 N CB 0.763 39.267 38.487 0.027 0.000 1.111 418 N HN 0.635 nan 8.380 nan 0.000 0.497 419 L N 2.006 123.237 121.223 0.013 0.000 2.554 419 L HA 0.049 4.390 4.340 0.002 0.000 0.226 419 L C 1.242 178.118 176.870 0.010 0.000 1.137 419 L CA 0.715 55.559 54.840 0.008 0.000 0.863 419 L CB -0.118 41.946 42.059 0.010 0.000 0.985 419 L HN 0.608 nan 8.230 nan 0.000 0.451 420 T N -5.231 109.332 114.554 0.015 0.000 3.288 420 T HA 0.339 4.690 4.350 0.002 0.000 0.293 420 T C 1.255 175.966 174.700 0.018 0.000 1.008 420 T CA 0.299 62.409 62.100 0.017 0.000 0.929 420 T CB 0.697 69.576 68.868 0.018 0.000 1.152 420 T HN 0.096 nan 8.240 nan 0.000 0.517 421 A N 1.896 124.727 122.820 0.018 0.000 2.209 421 A HA 0.136 4.457 4.320 0.002 0.000 0.212 421 A C 2.363 179.961 177.584 0.023 0.000 1.158 421 A CA 1.072 53.122 52.037 0.022 0.000 0.742 421 A CB -0.746 18.267 19.000 0.020 0.000 0.790 421 A HN 0.735 nan 8.150 nan 0.000 0.472 422 S N -1.037 114.674 115.700 0.019 0.000 2.561 422 S HA 0.154 4.625 4.470 0.002 0.000 0.225 422 S C 0.521 175.139 174.600 0.030 0.000 0.977 422 S CA 0.468 58.680 58.200 0.020 0.000 0.926 422 S CB -0.577 62.630 63.200 0.011 0.000 0.769 422 S HN 0.509 nan 8.310 nan 0.000 0.533 423 V N 3.279 123.216 119.914 0.039 0.000 2.427 423 V HA 0.602 4.724 4.120 0.002 0.000 0.286 423 V C 0.152 176.277 176.094 0.052 0.000 1.034 423 V CA -0.936 61.394 62.300 0.051 0.000 0.893 423 V CB 1.468 33.337 31.823 0.077 0.000 0.982 423 V HN 0.420 nan 8.190 nan 0.000 0.452 424 V N 4.836 124.780 119.914 0.050 0.000 2.963 424 V HA 0.441 4.562 4.120 0.002 0.000 0.306 424 V C 0.702 176.856 176.094 0.099 0.000 1.077 424 V CA 0.750 63.086 62.300 0.059 0.000 1.124 424 V CB 0.673 32.522 31.823 0.044 0.000 0.987 424 V HN 1.089 nan 8.190 nan 0.000 0.487 425 K N 0.814 121.285 120.400 0.118 0.000 2.567 425 K HA 0.344 4.665 4.320 0.002 0.000 0.218 425 K C 0.364 177.108 176.600 0.240 0.000 1.440 425 K CA -0.585 55.822 56.287 0.200 0.000 0.995 425 K CB 0.345 32.942 32.500 0.162 0.000 1.186 425 K HN 0.570 nan 8.250 nan 0.000 0.593 426 K N 2.452 122.935 120.400 0.139 0.000 2.401 426 K HA 0.092 4.413 4.320 0.002 0.000 0.278 426 K C -2.060 174.570 176.600 0.050 0.000 1.018 426 K CA -1.721 54.629 56.287 0.104 0.000 0.981 426 K CB 0.842 33.374 32.500 0.052 0.000 0.933 426 K HN -0.171 nan 8.250 nan 0.000 0.477 427 P HA -0.264 nan 4.420 nan 0.000 0.215 427 P C 1.065 178.366 177.300 0.003 0.000 1.153 427 P CA 1.315 64.282 63.100 -0.221 0.000 0.853 427 P CB 0.136 31.468 31.700 -0.614 0.000 0.788 428 E N 0.863 121.056 120.200 -0.012 0.000 2.153 428 E HA -0.223 4.128 4.350 0.002 0.000 0.194 428 E C 1.588 178.207 176.600 0.032 0.000 0.988 428 E CA 1.430 57.842 56.400 0.020 0.000 0.811 428 E CB -0.970 28.733 29.700 0.005 0.000 0.746 428 E HN 0.369 nan 8.360 nan 0.000 0.466 429 E N 0.626 120.846 120.200 0.032 0.000 2.112 429 E HA -0.001 4.350 4.350 0.002 0.000 0.190 429 E C 2.380 178.999 176.600 0.031 0.000 0.979 429 E CA 0.683 57.101 56.400 0.030 0.000 0.814 429 E CB -0.091 29.629 29.700 0.033 0.000 0.762 429 E HN 0.288 nan 8.360 nan 0.000 0.460 430 I N 1.522 122.126 120.570 0.057 0.000 2.179 430 I HA -0.282 3.889 4.170 0.002 0.000 0.242 430 I C 2.296 178.427 176.117 0.024 0.000 1.088 430 I CA 1.343 62.671 61.300 0.047 0.000 1.357 430 I CB -0.230 37.851 38.000 0.134 0.000 1.051 430 I HN 0.097 nan 8.210 nan 0.000 0.409 431 E N 0.834 121.075 120.200 0.068 0.000 2.077 431 E HA -0.228 4.123 4.350 0.002 0.000 0.193 431 E C 2.338 178.944 176.600 0.011 0.000 0.989 431 E CA 1.330 57.755 56.400 0.041 0.000 0.800 431 E CB -0.205 29.542 29.700 0.078 0.000 0.746 431 E HN 0.526 nan 8.360 nan 0.000 0.452 432 A N 1.274 124.102 122.820 0.013 0.000 1.902 432 A HA -0.173 4.149 4.320 0.002 0.000 0.217 432 A C 2.184 179.762 177.584 -0.010 0.000 1.181 432 A CA 1.026 53.065 52.037 0.003 0.000 0.623 432 A CB -0.556 18.448 19.000 0.007 0.000 0.818 432 A HN 0.217 nan 8.150 nan 0.000 0.443 433 L N -0.625 120.588 121.223 -0.017 0.000 2.012 433 L HA -0.167 4.174 4.340 0.002 0.000 0.210 433 L C 2.579 179.421 176.870 -0.048 0.000 1.073 433 L CA 2.201 57.021 54.840 -0.033 0.000 0.748 433 L CB -0.340 41.690 42.059 -0.049 0.000 0.891 433 L HN 0.448 nan 8.230 nan 0.000 0.431 434 M N -2.250 117.316 119.600 -0.058 0.000 2.132 434 M HA -0.175 4.306 4.480 0.002 0.000 0.263 434 M C 2.132 178.409 176.300 -0.037 0.000 1.065 434 M CA 1.343 56.605 55.300 -0.062 0.000 1.122 434 M CB -0.394 32.165 32.600 -0.069 0.000 1.365 434 M HN 0.125 nan 8.290 nan 0.000 0.411 435 V N 0.744 120.643 119.914 -0.025 0.000 2.287 435 V HA -0.303 3.818 4.120 0.002 0.000 0.248 435 V C 2.668 178.752 176.094 -0.017 0.000 1.053 435 V CA 2.207 64.496 62.300 -0.017 0.000 1.027 435 V CB -1.181 30.636 31.823 -0.009 0.000 0.646 435 V HN 0.540 nan 8.190 nan 0.000 0.447 436 A N -0.282 122.528 122.820 -0.017 0.000 1.933 436 A HA -0.105 4.216 4.320 0.002 0.000 0.218 436 A C 2.385 179.959 177.584 -0.017 0.000 1.175 436 A CA 2.069 54.097 52.037 -0.014 0.000 0.628 436 A CB -0.725 18.268 19.000 -0.012 0.000 0.814 436 A HN 0.597 nan 8.150 nan 0.000 0.444 437 A N -0.409 122.396 122.820 -0.024 0.000 1.969 437 A HA -0.092 4.229 4.320 0.002 0.000 0.218 437 A C 2.163 179.732 177.584 -0.024 0.000 1.169 437 A CA 1.406 53.428 52.037 -0.026 0.000 0.635 437 A CB -0.342 18.636 19.000 -0.037 0.000 0.810 437 A HN 0.519 nan 8.150 nan 0.000 0.445 438 R N -0.465 120.021 120.500 -0.024 0.000 2.276 438 R HA 0.065 4.406 4.340 0.002 0.000 0.203 438 R C 1.832 178.122 176.300 -0.017 0.000 1.017 438 R CA 0.790 56.877 56.100 -0.021 0.000 1.010 438 R CB -0.013 30.274 30.300 -0.021 0.000 0.900 438 R HN 0.485 nan 8.270 nan 0.000 0.469 439 K N 0.108 120.499 120.400 -0.015 0.000 2.044 439 K HA 0.005 4.326 4.320 0.002 0.000 0.204 439 K C 1.131 177.724 176.600 -0.012 0.000 1.049 439 K CA 1.517 57.797 56.287 -0.012 0.000 0.945 439 K CB 0.272 32.766 32.500 -0.010 0.000 0.724 439 K HN 0.143 nan 8.250 nan 0.000 0.440 440 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 440 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 440 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 440 Q CB 0.000 nan 28.738 nan 0.000 1.108 440 Q HN 0.000 nan 8.270 nan 0.000 0.481