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 1pjc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIGVPKEIK NQEFRVGLSP SSVRTLVEAG HTVFIETQAG IGAGFADQDY DATA SEQUENCE VQAGAQVVPS AKDAWSREMV VKVKEPLPAE YDLMQKDQLL FTYLHLAAAR DATA SEQUENCE ELTEQLMRVG LTAIAYETVE LPNRSLPLLT PMSIIAGRLS VQFGARFLER DATA SEQUENCE QQGGRGVLLG GVPGVKPGKV VILGGGVVGT EAAKMAVGLG AQVQIFDINV DATA SEQUENCE ERLSYLETLF GSRVELLYSN SAEIETAVAE ADLLIGAVLV PGRRAPILVP DATA SEQUENCE ASLVEQMRTG SVIVDVAVDQ GGCVETLHPT SHTQPTYEVF GVVHYGVPNM DATA SEQUENCE PGAVPWTATQ ALNNSTLPYV VKLANQGLKA LETDDALAKG LNVQAHRLVH DATA SEQUENCE PAVQQVFPDL A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.430 176.300 0.216 0.000 1.140 1 M CA 0.000 55.449 55.300 0.249 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 E N 1.815 122.120 120.200 0.175 0.000 2.200 2 E HA 0.579 4.927 4.350 -0.002 0.000 0.283 2 E C -1.451 175.268 176.600 0.199 0.000 1.015 2 E CA -0.348 56.209 56.400 0.263 0.000 0.819 2 E CB 1.436 31.248 29.700 0.187 0.000 1.081 2 E HN 0.426 nan 8.360 nan 0.000 0.397 3 I N 2.234 122.957 120.570 0.255 0.000 2.436 3 I HA 0.363 4.532 4.170 -0.002 0.000 0.289 3 I C 0.290 176.528 176.117 0.202 0.000 1.010 3 I CA -0.412 60.974 61.300 0.143 0.000 1.098 3 I CB 2.087 40.120 38.000 0.055 0.000 1.266 3 I HN 0.454 nan 8.210 nan 0.000 0.434 4 G N 4.936 113.787 108.800 0.086 0.000 2.416 4 G HA2 0.659 4.618 3.960 -0.002 0.000 0.329 4 G HA3 0.659 4.618 3.960 -0.002 0.000 0.329 4 G C -1.254 173.592 174.900 -0.090 0.000 1.173 4 G CA -0.431 44.691 45.100 0.037 0.000 0.929 4 G HN 0.331 nan 8.290 nan 0.000 0.475 5 V N 3.883 123.736 119.914 -0.101 0.000 2.385 5 V HA 0.309 4.427 4.120 -0.002 0.000 0.277 5 V C -2.273 173.721 176.094 -0.168 0.000 1.012 5 V CA -1.251 60.959 62.300 -0.150 0.000 0.832 5 V CB 1.870 33.623 31.823 -0.117 0.000 1.028 5 V HN 0.585 nan 8.190 nan 0.000 0.436 6 P HA 0.268 nan 4.420 nan 0.000 0.276 6 P C -0.573 176.687 177.300 -0.067 0.000 1.244 6 P CA -0.612 62.391 63.100 -0.162 0.000 0.801 6 P CB 0.848 32.371 31.700 -0.294 0.000 1.006 7 K N 1.687 122.087 120.400 0.000 0.000 2.326 7 K HA 0.068 4.387 4.320 -0.002 0.000 0.275 7 K C 0.030 176.661 176.600 0.051 0.000 1.018 7 K CA -0.230 56.075 56.287 0.029 0.000 0.962 7 K CB 0.311 32.839 32.500 0.046 0.000 0.953 7 K HN 0.349 nan 8.250 nan 0.000 0.475 8 E N 4.116 124.346 120.200 0.051 0.000 2.344 8 E HA 0.005 4.354 4.350 -0.002 0.000 0.270 8 E C 0.811 177.430 176.600 0.032 0.000 1.021 8 E CA 0.168 56.599 56.400 0.051 0.000 0.887 8 E CB 0.756 30.483 29.700 0.045 0.000 0.997 8 E HN 0.642 nan 8.360 nan 0.000 0.429 9 I N -0.549 120.047 120.570 0.044 0.000 4.035 9 I HA 0.210 4.379 4.170 -0.002 0.000 0.321 9 I C 0.985 177.095 176.117 -0.011 0.000 1.289 9 I CA -0.431 60.882 61.300 0.022 0.000 1.236 9 I CB 0.229 38.258 38.000 0.049 0.000 1.076 9 I HN 0.109 nan 8.210 nan 0.000 0.418 10 K N 3.334 123.730 120.400 -0.006 0.000 2.469 10 K HA -0.042 4.277 4.320 -0.002 0.000 0.274 10 K C 0.306 176.857 176.600 -0.081 0.000 0.983 10 K CA 0.042 56.314 56.287 -0.025 0.000 0.974 10 K CB 0.314 32.814 32.500 -0.000 0.000 0.913 10 K HN 0.303 nan 8.250 nan 0.000 0.493 11 N N 2.899 121.558 118.700 -0.069 0.000 2.440 11 N HA -0.110 4.629 4.740 -0.002 0.000 0.265 11 N C -0.587 174.838 175.510 -0.142 0.000 1.239 11 N CA 0.448 53.443 53.050 -0.092 0.000 0.909 11 N CB 0.384 38.846 38.487 -0.041 0.000 1.066 11 N HN 0.574 nan 8.380 nan 0.000 0.474 12 Q N -0.313 119.317 119.800 -0.283 0.000 2.374 12 Q HA -0.220 4.119 4.340 -0.002 0.000 0.218 12 Q C -0.869 174.806 176.000 -0.542 0.000 0.691 12 Q CA 1.035 56.604 55.803 -0.390 0.000 1.340 12 Q CB -1.323 27.358 28.738 -0.095 0.000 1.498 12 Q HN 0.770 nan 8.270 nan 0.000 0.739 13 E N -0.023 119.878 120.200 -0.498 0.000 2.044 13 E HA 0.363 4.712 4.350 -0.002 0.000 0.282 13 E C -0.047 176.302 176.600 -0.420 0.000 1.031 13 E CA -0.069 56.155 56.400 -0.292 0.000 0.824 13 E CB -0.134 29.506 29.700 -0.101 0.000 1.076 13 E HN 0.160 nan 8.360 nan 0.000 0.395 14 F N 2.552 122.552 119.950 0.083 0.000 2.678 14 F HA 0.334 4.859 4.527 -0.002 0.000 0.305 14 F C 1.122 176.984 175.800 0.104 0.000 1.090 14 F CA -0.489 57.561 58.000 0.083 0.000 1.272 14 F CB 0.397 39.438 39.000 0.068 0.000 1.060 14 F HN 0.123 nan 8.300 nan 0.000 0.576 15 R N 0.303 120.949 120.500 0.243 0.000 2.652 15 R HA 0.523 4.862 4.340 -0.002 0.000 0.271 15 R C -0.734 175.685 176.300 0.199 0.000 1.129 15 R CA -0.437 55.795 56.100 0.220 0.000 1.200 15 R CB 1.359 31.776 30.300 0.194 0.000 1.146 15 R HN -0.029 nan 8.270 nan 0.000 0.581 16 V N -0.173 119.865 119.914 0.207 0.000 2.971 16 V HA 0.374 4.493 4.120 -0.002 0.000 0.309 16 V C 0.869 177.043 176.094 0.134 0.000 1.130 16 V CA -0.127 62.280 62.300 0.177 0.000 0.964 16 V CB 1.869 33.838 31.823 0.243 0.000 1.029 16 V HN 0.872 nan 8.190 nan 0.000 0.427 17 G N 4.919 113.766 108.800 0.078 0.000 2.469 17 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.219 17 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.219 17 G C 0.381 175.308 174.900 0.044 0.000 1.150 17 G CA 1.014 46.146 45.100 0.053 0.000 0.763 17 G HN 0.627 nan 8.290 nan 0.000 0.561 18 L N 0.397 121.655 121.223 0.058 0.000 2.408 18 L HA 0.425 4.764 4.340 -0.002 0.000 0.268 18 L C 0.033 176.955 176.870 0.087 0.000 0.986 18 L CA -0.899 53.971 54.840 0.050 0.000 0.820 18 L CB 2.530 44.619 42.059 0.051 0.000 1.303 18 L HN 0.179 nan 8.230 nan 0.000 0.411 19 S N 1.284 116.931 115.700 -0.088 0.000 2.669 19 S HA 0.480 4.948 4.470 -0.002 0.000 0.270 19 S C -2.159 172.188 174.600 -0.421 0.000 1.225 19 S CA -1.200 56.738 58.200 -0.435 0.000 0.991 19 S CB 1.486 64.354 63.200 -0.553 0.000 0.987 19 S HN 0.369 nan 8.310 nan 0.000 0.552 20 P HA -0.016 nan 4.420 nan 0.000 0.217 20 P C 1.432 178.537 177.300 -0.325 0.000 1.150 20 P CA 1.261 63.976 63.100 -0.641 0.000 0.832 20 P CB -0.194 31.018 31.700 -0.814 0.000 0.787 21 S N -0.782 114.732 115.700 -0.311 0.000 2.382 21 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 21 S C 2.089 176.612 174.600 -0.129 0.000 1.027 21 S CA 1.484 59.577 58.200 -0.179 0.000 0.991 21 S CB -1.135 61.971 63.200 -0.157 0.000 0.823 21 S HN 0.147 nan 8.310 nan 0.000 0.469 22 S N 1.167 116.785 115.700 -0.135 0.000 2.355 22 S HA -0.047 4.422 4.470 -0.002 0.000 0.222 22 S C 2.079 176.654 174.600 -0.043 0.000 1.031 22 S CA 1.000 59.154 58.200 -0.077 0.000 0.993 22 S CB -0.445 62.714 63.200 -0.069 0.000 0.859 22 S HN 0.334 nan 8.310 nan 0.000 0.453 23 V N 2.224 122.116 119.914 -0.037 0.000 2.252 23 V HA -0.260 3.858 4.120 -0.002 0.000 0.249 23 V C 2.507 178.591 176.094 -0.016 0.000 1.056 23 V CA 2.302 64.601 62.300 -0.001 0.000 1.022 23 V CB -0.675 31.178 31.823 0.050 0.000 0.641 23 V HN 0.444 nan 8.190 nan 0.000 0.445 24 R N -0.110 120.365 120.500 -0.042 0.000 2.096 24 R HA -0.204 4.135 4.340 -0.002 0.000 0.240 24 R C 2.260 178.547 176.300 -0.023 0.000 1.139 24 R CA 2.438 58.515 56.100 -0.038 0.000 0.952 24 R CB -0.799 29.467 30.300 -0.056 0.000 0.854 24 R HN 0.496 nan 8.270 nan 0.000 0.436 25 T N 1.196 115.735 114.554 -0.025 0.000 2.788 25 T HA -0.087 4.262 4.350 -0.002 0.000 0.268 25 T C 1.506 176.217 174.700 0.019 0.000 1.044 25 T CA 1.062 63.155 62.100 -0.011 0.000 1.139 25 T CB -0.118 68.738 68.868 -0.020 0.000 0.867 25 T HN 0.057 nan 8.240 nan 0.000 0.454 26 L N 0.929 122.170 121.223 0.030 0.000 2.056 26 L HA 0.031 4.370 4.340 -0.002 0.000 0.207 26 L C 2.578 179.514 176.870 0.110 0.000 1.078 26 L CA 1.224 56.118 54.840 0.089 0.000 0.749 26 L CB -1.165 40.928 42.059 0.057 0.000 0.901 26 L HN 0.138 nan 8.230 nan 0.000 0.433 27 V N -0.444 119.494 119.914 0.040 0.000 2.407 27 V HA -0.263 3.855 4.120 -0.002 0.000 0.248 27 V C 2.230 178.317 176.094 -0.012 0.000 1.055 27 V CA 1.439 63.744 62.300 0.009 0.000 1.049 27 V CB -0.523 31.290 31.823 -0.018 0.000 0.662 27 V HN 0.473 nan 8.190 nan 0.000 0.455 28 E N 0.090 120.285 120.200 -0.008 0.000 2.409 28 E HA -0.047 4.302 4.350 -0.002 0.000 0.198 28 E C 1.935 178.516 176.600 -0.030 0.000 1.024 28 E CA 0.852 57.240 56.400 -0.021 0.000 0.861 28 E CB -0.155 29.536 29.700 -0.016 0.000 0.788 28 E HN 0.619 nan 8.360 nan 0.000 0.521 29 A N -0.145 122.664 122.820 -0.019 0.000 2.267 29 A HA 0.364 4.682 4.320 -0.002 0.000 0.213 29 A C 1.652 179.067 177.584 -0.281 0.000 1.192 29 A CA 0.656 52.661 52.037 -0.053 0.000 0.851 29 A CB 0.236 19.299 19.000 0.105 0.000 0.881 29 A HN 0.300 nan 8.150 nan 0.000 0.494 30 G N -1.438 107.193 108.800 -0.282 0.000 2.192 30 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.193 30 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.193 30 G C -0.029 174.641 174.900 -0.383 0.000 0.999 30 G CA 0.127 45.020 45.100 -0.346 0.000 0.659 30 G HN 0.710 nan 8.290 nan 0.000 0.503 31 H N 0.018 119.086 119.070 -0.004 0.000 2.508 31 H HA 0.749 5.304 4.556 -0.002 0.000 0.344 31 H C 0.165 175.481 175.328 -0.020 0.000 1.192 31 H CA 0.324 56.374 56.048 0.004 0.000 1.290 31 H CB 1.766 31.534 29.762 0.010 0.000 1.571 31 H HN 0.125 nan 8.280 nan 0.000 0.555 32 T N 1.187 115.814 114.554 0.122 0.000 2.863 32 T HA 0.527 4.876 4.350 -0.002 0.000 0.285 32 T C -1.243 173.362 174.700 -0.159 0.000 1.009 32 T CA -0.733 61.333 62.100 -0.058 0.000 0.989 32 T CB 0.530 69.354 68.868 -0.073 0.000 1.004 32 T HN 0.324 nan 8.240 nan 0.000 0.455 33 V N 5.189 124.859 119.914 -0.406 0.000 2.540 33 V HA 0.635 4.753 4.120 -0.002 0.000 0.302 33 V C -1.163 174.549 176.094 -0.637 0.000 1.035 33 V CA -0.871 61.231 62.300 -0.330 0.000 0.873 33 V CB 1.475 33.224 31.823 -0.123 0.000 0.992 33 V HN 0.832 nan 8.190 nan 0.000 0.428 34 F N 4.976 124.913 119.950 -0.021 0.000 2.449 34 F HA 0.709 5.235 4.527 -0.002 0.000 0.342 34 F C -0.121 175.631 175.800 -0.079 0.000 1.127 34 F CA -0.682 57.297 58.000 -0.034 0.000 0.975 34 F CB 1.694 40.682 39.000 -0.020 0.000 1.146 34 F HN 0.407 nan 8.300 nan 0.000 0.444 35 I N 2.337 122.909 120.570 0.004 0.000 2.509 35 I HA 0.412 4.581 4.170 -0.002 0.000 0.293 35 I C -0.418 175.654 176.117 -0.075 0.000 1.020 35 I CA -0.527 60.704 61.300 -0.114 0.000 1.088 35 I CB 1.659 39.437 38.000 -0.370 0.000 1.267 35 I HN 0.688 nan 8.210 nan 0.000 0.430 36 E N 5.006 125.166 120.200 -0.066 0.000 2.384 36 E HA 0.116 4.465 4.350 -0.002 0.000 0.266 36 E C -0.552 176.026 176.600 -0.037 0.000 1.012 36 E CA -0.376 56.011 56.400 -0.021 0.000 0.901 36 E CB 0.761 30.463 29.700 0.002 0.000 0.967 36 E HN 0.698 nan 8.360 nan 0.000 0.435 37 T N 4.955 119.511 114.554 0.003 0.000 2.933 37 T HA -0.080 4.269 4.350 -0.002 0.000 0.306 37 T C 0.302 175.021 174.700 0.033 0.000 1.045 37 T CA -0.026 62.087 62.100 0.021 0.000 1.143 37 T CB 0.373 69.265 68.868 0.040 0.000 1.003 37 T HN 0.625 nan 8.240 nan 0.000 0.540 38 Q N -0.840 118.993 119.800 0.056 0.000 2.324 38 Q HA -0.289 4.050 4.340 -0.002 0.000 0.200 38 Q C 1.603 177.656 176.000 0.087 0.000 0.645 38 Q CA 1.320 57.175 55.803 0.086 0.000 1.377 38 Q CB -2.224 26.561 28.738 0.078 0.000 1.486 38 Q HN 0.956 nan 8.270 nan 0.000 0.796 39 A N -0.219 122.619 122.820 0.030 0.000 1.940 39 A HA 0.063 4.382 4.320 -0.002 0.000 0.219 39 A C 2.027 179.684 177.584 0.123 0.000 1.176 39 A CA 2.081 54.134 52.037 0.027 0.000 0.631 39 A CB -0.587 18.363 19.000 -0.084 0.000 0.814 39 A HN 0.566 nan 8.150 nan 0.000 0.446 40 G N -1.369 107.559 108.800 0.212 0.000 2.939 40 G HA2 0.171 4.130 3.960 -0.002 0.000 0.210 40 G HA3 0.171 4.130 3.960 -0.002 0.000 0.210 40 G C 1.264 176.383 174.900 0.364 0.000 1.160 40 G CA 0.420 45.803 45.100 0.473 0.000 0.770 40 G HN 0.406 nan 8.290 nan 0.000 0.543 41 I N 1.383 122.104 120.570 0.251 0.000 2.454 41 I HA -0.074 4.095 4.170 -0.002 0.000 0.254 41 I C 2.747 178.935 176.117 0.118 0.000 1.156 41 I CA 1.243 62.646 61.300 0.171 0.000 1.433 41 I CB 0.186 38.269 38.000 0.139 0.000 1.082 41 I HN 0.215 nan 8.210 nan 0.000 0.432 42 G N -0.436 108.475 108.800 0.184 0.000 2.484 42 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.218 42 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.218 42 G C 1.511 176.457 174.900 0.076 0.000 1.130 42 G CA 0.591 45.803 45.100 0.187 0.000 0.784 42 G HN 0.485 nan 8.290 nan 0.000 0.543 43 A N -0.643 122.224 122.820 0.077 0.000 2.308 43 A HA 0.515 4.833 4.320 -0.002 0.000 0.217 43 A C 1.820 179.216 177.584 -0.313 0.000 1.216 43 A CA 1.137 53.144 52.037 -0.049 0.000 0.864 43 A CB -0.149 18.867 19.000 0.027 0.000 0.902 43 A HN 1.451 nan 8.150 nan 0.000 0.499 44 G N -1.446 107.215 108.800 -0.232 0.000 2.131 44 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.223 44 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.223 44 G C -0.130 174.626 174.900 -0.240 0.000 0.990 44 G CA 0.038 44.992 45.100 -0.245 0.000 0.671 44 G HN 0.439 nan 8.290 nan 0.000 0.521 45 F N 1.304 121.374 119.950 0.201 0.000 2.375 45 F HA 0.716 5.241 4.527 -0.003 0.000 0.361 45 F C 0.777 176.693 175.800 0.195 0.000 1.117 45 F CA -0.608 57.477 58.000 0.140 0.000 1.037 45 F CB 1.626 40.668 39.000 0.071 0.000 1.192 45 F HN 0.288 nan 8.300 nan 0.000 0.452 46 A N 2.119 125.116 122.820 0.294 0.000 2.332 46 A HA 0.200 4.518 4.320 -0.002 0.000 0.258 46 A C 0.954 178.733 177.584 0.326 0.000 1.087 46 A CA -0.518 51.666 52.037 0.244 0.000 0.802 46 A CB 0.352 19.441 19.000 0.149 0.000 1.042 46 A HN 0.786 nan 8.150 nan 0.000 0.489 47 D N -0.027 120.543 120.400 0.283 0.000 2.158 47 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 47 D C 1.817 178.259 176.300 0.236 0.000 0.995 47 D CA 1.863 56.036 54.000 0.289 0.000 0.846 47 D CB -0.197 40.697 40.800 0.157 0.000 0.941 47 D HN 0.762 nan 8.370 nan 0.000 0.456 48 Q N 0.421 120.313 119.800 0.153 0.000 2.077 48 Q HA -0.210 4.129 4.340 -0.002 0.000 0.206 48 Q C 1.109 177.153 176.000 0.073 0.000 0.989 48 Q CA 1.752 57.614 55.803 0.097 0.000 0.853 48 Q CB 0.074 28.857 28.738 0.074 0.000 0.907 48 Q HN 0.210 nan 8.270 nan 0.000 0.418 49 D N -0.790 119.643 120.400 0.055 0.000 2.178 49 D HA -0.153 4.486 4.640 -0.002 0.000 0.201 49 D C 1.567 177.784 176.300 -0.138 0.000 0.980 49 D CA 1.096 55.062 54.000 -0.056 0.000 0.842 49 D CB -0.333 40.410 40.800 -0.093 0.000 0.948 49 D HN 0.428 nan 8.370 nan 0.000 0.472 50 Y N 0.548 120.858 120.300 0.016 0.000 2.263 50 Y HA -0.118 4.431 4.550 -0.002 0.000 0.292 50 Y C 2.508 178.393 175.900 -0.025 0.000 1.130 50 Y CA 0.399 58.489 58.100 -0.017 0.000 1.179 50 Y CB -0.140 38.319 38.460 -0.003 0.000 0.998 50 Y HN -0.177 nan 8.280 nan 0.000 0.532 51 V N -0.021 119.977 119.914 0.139 0.000 2.358 51 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 51 V C 2.048 178.159 176.094 0.029 0.000 1.047 51 V CA 1.769 64.111 62.300 0.069 0.000 1.035 51 V CB -0.700 31.159 31.823 0.061 0.000 0.658 51 V HN 0.429 nan 8.190 nan 0.000 0.452 52 Q N -0.032 119.778 119.800 0.016 0.000 2.234 52 Q HA -0.196 4.142 4.340 -0.002 0.000 0.206 52 Q C 2.267 178.255 176.000 -0.020 0.000 0.980 52 Q CA 1.759 57.560 55.803 -0.005 0.000 0.869 52 Q CB -0.321 28.409 28.738 -0.014 0.000 0.912 52 Q HN 0.699 nan 8.270 nan 0.000 0.436 53 A N -0.448 122.356 122.820 -0.027 0.000 2.123 53 A HA 0.258 4.576 4.320 -0.002 0.000 0.214 53 A C 1.540 179.111 177.584 -0.023 0.000 1.152 53 A CA 1.091 53.104 52.037 -0.040 0.000 0.728 53 A CB 0.189 19.145 19.000 -0.074 0.000 0.814 53 A HN 0.456 nan 8.150 nan 0.000 0.464 54 G N -2.464 106.328 108.800 -0.014 0.000 2.175 54 G HA2 0.223 4.181 3.960 -0.002 0.000 0.182 54 G HA3 0.223 4.181 3.960 -0.002 0.000 0.182 54 G C 0.324 175.190 174.900 -0.056 0.000 1.003 54 G CA 0.072 45.154 45.100 -0.032 0.000 0.666 54 G HN 1.369 nan 8.290 nan 0.000 0.506 55 A N 0.318 123.124 122.820 -0.023 0.000 2.351 55 A HA 0.665 4.984 4.320 -0.002 0.000 0.257 55 A C 0.493 178.020 177.584 -0.095 0.000 1.087 55 A CA 0.024 52.023 52.037 -0.063 0.000 0.798 55 A CB 0.334 19.369 19.000 0.058 0.000 1.033 55 A HN 0.456 nan 8.150 nan 0.000 0.488 56 Q N 1.246 120.920 119.800 -0.211 0.000 2.314 56 Q HA 0.403 4.741 4.340 -0.002 0.000 0.259 56 Q C -1.131 174.849 176.000 -0.032 0.000 0.951 56 Q CA -0.605 55.122 55.803 -0.126 0.000 0.909 56 Q CB 1.717 30.330 28.738 -0.208 0.000 1.236 56 Q HN 0.383 nan 8.270 nan 0.000 0.444 57 V N 3.845 123.772 119.914 0.021 0.000 2.385 57 V HA 0.143 4.261 4.120 -0.002 0.000 0.269 57 V C 0.341 176.475 176.094 0.067 0.000 1.043 57 V CA -0.512 61.806 62.300 0.030 0.000 0.906 57 V CB 1.050 32.896 31.823 0.038 0.000 0.995 57 V HN 0.609 nan 8.190 nan 0.000 0.467 58 V N 4.989 124.951 119.914 0.081 0.000 2.617 58 V HA 0.543 4.662 4.120 -0.002 0.000 0.298 58 V C -1.406 174.724 176.094 0.060 0.000 1.048 58 V CA -1.707 60.648 62.300 0.091 0.000 0.964 58 V CB 1.421 33.316 31.823 0.120 0.000 1.004 58 V HN 0.632 nan 8.190 nan 0.000 0.466 59 P HA 0.070 nan 4.420 nan 0.000 0.231 59 P C 0.455 177.784 177.300 0.050 0.000 1.168 59 P CA 1.030 64.160 63.100 0.049 0.000 0.779 59 P CB 0.240 31.967 31.700 0.045 0.000 0.844 60 S N -2.469 113.264 115.700 0.056 0.000 2.588 60 S HA 0.686 5.155 4.470 -0.002 0.000 0.275 60 S C 1.049 175.702 174.600 0.089 0.000 1.130 60 S CA -0.174 58.065 58.200 0.065 0.000 0.855 60 S CB 1.459 64.693 63.200 0.057 0.000 1.116 60 S HN -0.027 nan 8.310 nan 0.000 0.472 61 A N 1.687 124.579 122.820 0.120 0.000 1.972 61 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 61 A C 2.034 179.786 177.584 0.280 0.000 1.169 61 A CA 1.739 53.903 52.037 0.211 0.000 0.635 61 A CB -0.861 18.299 19.000 0.268 0.000 0.810 61 A HN 0.922 nan 8.150 nan 0.000 0.446 62 K N -0.131 120.375 120.400 0.177 0.000 2.032 62 K HA -0.217 4.101 4.320 -0.002 0.000 0.209 62 K C 1.239 177.921 176.600 0.136 0.000 1.048 62 K CA 1.821 58.196 56.287 0.146 0.000 0.927 62 K CB -0.258 32.283 32.500 0.070 0.000 0.712 62 K HN 0.450 nan 8.250 nan 0.000 0.441 63 D N -0.018 120.435 120.400 0.087 0.000 2.178 63 D HA -0.141 4.497 4.640 -0.002 0.000 0.201 63 D C 1.660 177.976 176.300 0.026 0.000 0.980 63 D CA 1.272 55.293 54.000 0.035 0.000 0.842 63 D CB 0.064 40.885 40.800 0.035 0.000 0.948 63 D HN 0.390 nan 8.370 nan 0.000 0.472 64 A N -0.234 122.629 122.820 0.071 0.000 1.935 64 A HA -0.046 4.273 4.320 -0.002 0.000 0.214 64 A C 1.920 179.491 177.584 -0.020 0.000 1.178 64 A CA 0.235 52.280 52.037 0.013 0.000 0.640 64 A CB -0.885 18.094 19.000 -0.034 0.000 0.825 64 A HN 0.201 nan 8.150 nan 0.000 0.447 65 W N 1.350 122.650 121.300 0.001 0.000 2.678 65 W HA -0.045 4.614 4.660 -0.002 0.000 0.256 65 W C 1.947 178.455 176.519 -0.017 0.000 1.280 65 W CA 1.138 58.484 57.345 0.001 0.000 1.345 65 W CB 0.184 29.648 29.460 0.008 0.000 1.118 65 W HN 0.402 nan 8.180 nan 0.000 0.629 66 S N 0.214 116.029 115.700 0.192 0.000 2.660 66 S HA 0.122 4.590 4.470 -0.002 0.000 0.223 66 S C 0.639 175.243 174.600 0.007 0.000 0.963 66 S CA 0.056 58.303 58.200 0.079 0.000 0.932 66 S CB -0.371 62.837 63.200 0.012 0.000 0.775 66 S HN -0.024 nan 8.310 nan 0.000 0.531 67 R N 1.791 122.294 120.500 0.006 0.000 2.549 67 R HA 0.356 4.695 4.340 -0.002 0.000 0.267 67 R C 1.012 177.321 176.300 0.015 0.000 1.045 67 R CA -0.532 55.554 56.100 -0.024 0.000 1.115 67 R CB 0.206 30.495 30.300 -0.019 0.000 1.121 67 R HN 0.360 nan 8.270 nan 0.000 0.543 68 E N 0.399 120.606 120.200 0.013 0.000 2.268 68 E HA -0.086 4.263 4.350 -0.002 0.000 0.195 68 E C 0.467 177.075 176.600 0.013 0.000 0.995 68 E CA 0.894 57.304 56.400 0.017 0.000 0.836 68 E CB 0.195 29.905 29.700 0.018 0.000 0.763 68 E HN 0.302 nan 8.360 nan 0.000 0.491 69 M N 0.985 120.592 119.600 0.012 0.000 2.326 69 M HA 0.315 4.793 4.480 -0.002 0.000 0.292 69 M C -1.976 174.311 176.300 -0.021 0.000 1.081 69 M CA -0.630 54.670 55.300 -0.001 0.000 0.919 69 M CB 2.254 34.850 32.600 -0.008 0.000 1.634 69 M HN -0.265 nan 8.290 nan 0.000 0.451 70 V N 4.996 124.878 119.914 -0.054 0.000 2.495 70 V HA 0.644 4.763 4.120 -0.002 0.000 0.298 70 V C -0.901 175.119 176.094 -0.123 0.000 1.031 70 V CA -0.711 61.485 62.300 -0.174 0.000 0.871 70 V CB 1.943 33.523 31.823 -0.404 0.000 0.988 70 V HN 0.686 nan 8.190 nan 0.000 0.432 71 V N 5.405 125.249 119.914 -0.117 0.000 2.407 71 V HA 0.569 4.687 4.120 -0.002 0.000 0.291 71 V C -0.072 175.967 176.094 -0.092 0.000 1.018 71 V CA -0.626 61.649 62.300 -0.042 0.000 0.842 71 V CB 1.558 33.407 31.823 0.044 0.000 0.996 71 V HN 0.893 nan 8.190 nan 0.000 0.426 72 K N 2.600 122.940 120.400 -0.100 0.000 2.372 72 K HA 0.694 5.013 4.320 -0.002 0.000 0.251 72 K C 0.090 176.707 176.600 0.027 0.000 1.055 72 K CA -0.757 55.492 56.287 -0.062 0.000 0.879 72 K CB 2.486 34.929 32.500 -0.094 0.000 1.384 72 K HN 0.209 nan 8.250 nan 0.000 0.465 73 V N 0.129 120.103 119.914 0.101 0.000 2.599 73 V HA 0.094 4.212 4.120 -0.002 0.000 0.237 73 V C 0.336 176.605 176.094 0.291 0.000 1.081 73 V CA 0.881 63.325 62.300 0.239 0.000 1.107 73 V CB -0.018 31.942 31.823 0.228 0.000 0.808 73 V HN 0.476 nan 8.190 nan 0.000 0.486 74 K N 1.392 121.914 120.400 0.204 0.000 2.177 74 K HA 0.346 4.665 4.320 -0.002 0.000 0.238 74 K C 0.145 176.846 176.600 0.169 0.000 1.015 74 K CA -0.625 55.787 56.287 0.209 0.000 0.922 74 K CB 0.416 33.006 32.500 0.151 0.000 1.127 74 K HN 0.428 nan 8.250 nan 0.000 0.469 75 E N 1.315 121.627 120.200 0.186 0.000 2.390 75 E HA 0.196 4.544 4.350 -0.002 0.000 0.261 75 E C -2.298 174.427 176.600 0.207 0.000 1.076 75 E CA -1.696 54.814 56.400 0.183 0.000 0.905 75 E CB -0.402 29.412 29.700 0.191 0.000 0.984 75 E HN 0.124 nan 8.360 nan 0.000 0.427 76 P HA 0.131 nan 4.420 nan 0.000 0.268 76 P C -0.506 176.953 177.300 0.265 0.000 1.205 76 P CA 0.117 63.412 63.100 0.325 0.000 0.771 76 P CB 0.466 32.377 31.700 0.352 0.000 0.858 77 L N 5.121 126.428 121.223 0.141 0.000 2.358 77 L HA 0.360 4.699 4.340 -0.002 0.000 0.268 77 L C -1.315 175.287 176.870 -0.446 0.000 1.032 77 L CA -2.361 52.448 54.840 -0.051 0.000 0.805 77 L CB 1.245 43.271 42.059 -0.054 0.000 1.253 77 L HN 0.196 nan 8.230 nan 0.000 0.452 78 P HA -0.227 nan 4.420 nan 0.000 0.216 78 P C 1.237 178.131 177.300 -0.677 0.000 1.154 78 P CA 1.637 63.913 63.100 -1.375 0.000 0.865 78 P CB 0.156 31.448 31.700 -0.679 0.000 0.789 79 A N -0.323 122.287 122.820 -0.351 0.000 2.139 79 A HA -0.220 4.099 4.320 -0.002 0.000 0.221 79 A C 1.620 179.104 177.584 -0.166 0.000 1.159 79 A CA 1.621 53.543 52.037 -0.192 0.000 0.662 79 A CB -0.982 17.951 19.000 -0.112 0.000 0.796 79 A HN 0.359 nan 8.150 nan 0.000 0.463 80 E N -2.170 117.914 120.200 -0.194 0.000 2.526 80 E HA 0.095 4.443 4.350 -0.002 0.000 0.208 80 E C 0.708 177.161 176.600 -0.246 0.000 0.997 80 E CA -0.386 55.861 56.400 -0.255 0.000 0.961 80 E CB -0.012 29.545 29.700 -0.239 0.000 1.030 80 E HN 0.556 nan 8.360 nan 0.000 0.483 81 Y N 1.851 121.994 120.300 -0.262 0.000 2.207 81 Y HA -0.185 4.363 4.550 -0.002 0.000 0.287 81 Y C 1.461 177.210 175.900 -0.251 0.000 1.156 81 Y CA 1.010 58.968 58.100 -0.236 0.000 1.182 81 Y CB -0.524 37.854 38.460 -0.137 0.000 0.979 81 Y HN 0.097 nan 8.280 nan 0.000 0.521 82 D N -1.043 119.326 120.400 -0.052 0.000 2.312 82 D HA -0.081 4.558 4.640 -0.002 0.000 0.211 82 D C 1.726 177.928 176.300 -0.164 0.000 0.964 82 D CA 0.297 54.242 54.000 -0.091 0.000 0.877 82 D CB 0.014 40.776 40.800 -0.063 0.000 0.924 82 D HN 0.071 nan 8.370 nan 0.000 0.515 83 L N 0.159 121.190 121.223 -0.319 0.000 2.341 83 L HA 0.160 4.499 4.340 -0.002 0.000 0.214 83 L C 0.747 177.406 176.870 -0.352 0.000 1.115 83 L CA 0.738 55.340 54.840 -0.396 0.000 0.820 83 L CB -0.633 40.968 42.059 -0.763 0.000 0.944 83 L HN 0.141 nan 8.230 nan 0.000 0.452 84 M N 0.166 119.507 119.600 -0.430 0.000 2.250 84 M HA 0.096 4.574 4.480 -0.002 0.000 0.325 84 M C 0.062 176.331 176.300 -0.052 0.000 1.084 84 M CA 0.689 55.865 55.300 -0.207 0.000 1.161 84 M CB 0.269 32.737 32.600 -0.219 0.000 1.481 84 M HN 0.080 nan 8.290 nan 0.000 0.449 85 Q N 1.110 120.928 119.800 0.029 0.000 2.413 85 Q HA 0.278 4.617 4.340 -0.002 0.000 0.276 85 Q C 0.088 176.091 176.000 0.004 0.000 1.099 85 Q CA -0.621 55.194 55.803 0.021 0.000 0.814 85 Q CB 2.155 30.921 28.738 0.046 0.000 1.379 85 Q HN 0.658 nan 8.270 nan 0.000 0.436 86 K N 1.316 121.712 120.400 -0.006 0.000 2.044 86 K HA -0.185 4.133 4.320 -0.002 0.000 0.210 86 K C 0.205 176.784 176.600 -0.034 0.000 1.049 86 K CA 2.045 58.319 56.287 -0.022 0.000 0.927 86 K CB 0.236 32.738 32.500 0.003 0.000 0.713 86 K HN 0.524 nan 8.250 nan 0.000 0.443 87 D N 0.811 121.204 120.400 -0.012 0.000 2.424 87 D HA 0.027 4.666 4.640 -0.002 0.000 0.220 87 D C -0.123 176.172 176.300 -0.007 0.000 1.150 87 D CA 0.052 54.042 54.000 -0.016 0.000 0.831 87 D CB 0.430 41.224 40.800 -0.009 0.000 0.981 87 D HN 0.383 nan 8.370 nan 0.000 0.500 88 Q N 0.398 120.204 119.800 0.010 0.000 2.584 88 Q HA 0.282 4.620 4.340 -0.002 0.000 0.235 88 Q C 0.038 176.041 176.000 0.007 0.000 1.079 88 Q CA 0.249 56.069 55.803 0.028 0.000 0.977 88 Q CB 1.438 30.226 28.738 0.083 0.000 1.293 88 Q HN 0.147 nan 8.270 nan 0.000 0.553 89 L N 2.009 123.235 121.223 0.005 0.000 2.333 89 L HA 0.411 4.749 4.340 -0.002 0.000 0.280 89 L C -1.189 175.688 176.870 0.012 0.000 1.004 89 L CA -0.776 54.053 54.840 -0.019 0.000 0.820 89 L CB 1.375 43.405 42.059 -0.049 0.000 1.247 89 L HN 0.403 nan 8.230 nan 0.000 0.416 90 L N 4.425 125.662 121.223 0.024 0.000 2.325 90 L HA 0.584 4.923 4.340 -0.002 0.000 0.281 90 L C -1.565 175.356 176.870 0.086 0.000 1.004 90 L CA -0.029 54.842 54.840 0.052 0.000 0.823 90 L CB 1.415 43.529 42.059 0.093 0.000 1.236 90 L HN 0.329 nan 8.230 nan 0.000 0.415 91 F N 4.920 124.769 119.950 -0.168 0.000 2.500 91 F HA 0.773 5.299 4.527 -0.002 0.000 0.349 91 F C -0.274 175.187 175.800 -0.564 0.000 1.127 91 F CA -0.199 57.638 58.000 -0.272 0.000 0.998 91 F CB 1.306 40.239 39.000 -0.111 0.000 1.237 91 F HN 0.677 nan 8.300 nan 0.000 0.439 92 T N 3.809 117.778 114.554 -0.975 0.000 2.663 92 T HA 0.334 4.683 4.350 -0.002 0.000 0.305 92 T C -1.748 172.320 174.700 -1.053 0.000 1.660 92 T CA -0.463 60.855 62.100 -1.303 0.000 0.976 92 T CB 0.331 68.956 68.868 -0.404 0.000 1.705 92 T HN 0.230 nan 8.240 nan 0.000 0.494 93 Y N 1.869 121.897 120.300 -0.453 0.000 2.377 93 Y HA 0.380 4.928 4.550 -0.003 0.000 0.330 93 Y C 1.226 177.104 175.900 -0.037 0.000 1.108 93 Y CA -0.061 57.971 58.100 -0.113 0.000 1.308 93 Y CB 0.735 39.290 38.460 0.158 0.000 1.216 93 Y HN 0.416 nan 8.280 nan 0.000 0.518 94 L N 1.171 122.455 121.223 0.100 0.000 2.515 94 L HA 0.118 4.457 4.340 -0.002 0.000 0.202 94 L C -0.020 176.979 176.870 0.215 0.000 1.056 94 L CA -0.117 54.800 54.840 0.128 0.000 0.847 94 L CB -0.032 42.068 42.059 0.069 0.000 1.131 94 L HN 0.728 nan 8.230 nan 0.000 0.484 95 H N -0.190 118.958 119.070 0.130 0.000 2.748 95 H HA -0.149 4.405 4.556 -0.003 0.000 0.322 95 H C 1.125 176.518 175.328 0.108 0.000 1.208 95 H CA 0.154 56.262 56.048 0.101 0.000 1.151 95 H CB -1.686 28.123 29.762 0.077 0.000 1.505 95 H HN 0.191 nan 8.280 nan 0.000 0.429 96 L N -0.896 120.431 121.223 0.173 0.000 2.131 96 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 96 L C 2.585 179.601 176.870 0.245 0.000 1.092 96 L CA 1.354 56.321 54.840 0.211 0.000 0.759 96 L CB -0.434 41.743 42.059 0.196 0.000 0.903 96 L HN 0.671 nan 8.230 nan 0.000 0.435 97 A N -0.299 122.567 122.820 0.076 0.000 2.259 97 A HA 0.069 4.388 4.320 -0.002 0.000 0.212 97 A C 1.985 179.586 177.584 0.029 0.000 1.178 97 A CA 1.422 53.383 52.037 -0.126 0.000 0.734 97 A CB -0.414 18.481 19.000 -0.176 0.000 0.774 97 A HN 0.426 nan 8.150 nan 0.000 0.481 98 A N -1.887 121.035 122.820 0.171 0.000 2.469 98 A HA 0.667 4.986 4.320 -0.002 0.000 0.245 98 A C 0.858 178.568 177.584 0.209 0.000 1.221 98 A CA 0.694 52.833 52.037 0.170 0.000 0.946 98 A CB 0.190 19.259 19.000 0.116 0.000 1.049 98 A HN 1.127 nan 8.150 nan 0.000 0.529 99 A N 0.209 123.193 122.820 0.272 0.000 2.763 99 A HA 0.546 4.864 4.320 -0.002 0.000 0.325 99 A C 0.747 178.412 177.584 0.136 0.000 1.209 99 A CA -0.190 51.961 52.037 0.189 0.000 0.764 99 A CB 0.125 19.223 19.000 0.163 0.000 1.120 99 A HN 0.373 nan 8.150 nan 0.000 0.463 100 R N 1.142 121.643 120.500 0.000 0.000 2.070 100 R HA -0.122 4.217 4.340 -0.002 0.000 0.233 100 R C 1.370 177.538 176.300 -0.220 0.000 1.137 100 R CA 2.001 57.863 56.100 -0.397 0.000 0.945 100 R CB -0.046 29.960 30.300 -0.489 0.000 0.845 100 R HN 0.570 nan 8.270 nan 0.000 0.430 101 E N 0.756 120.904 120.200 -0.086 0.000 2.070 101 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 101 E C 1.931 178.519 176.600 -0.019 0.000 1.004 101 E CA 1.271 57.655 56.400 -0.027 0.000 0.805 101 E CB -0.444 29.291 29.700 0.058 0.000 0.744 101 E HN 0.296 nan 8.360 nan 0.000 0.451 102 L N 1.018 122.267 121.223 0.044 0.000 2.017 102 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 102 L C 2.197 179.035 176.870 -0.053 0.000 1.073 102 L CA 2.127 56.980 54.840 0.021 0.000 0.745 102 L CB -1.109 41.024 42.059 0.123 0.000 0.894 102 L HN 0.070 nan 8.230 nan 0.000 0.432 103 T N -0.412 114.135 114.554 -0.012 0.000 2.665 103 T HA -0.229 4.119 4.350 -0.002 0.000 0.268 103 T C 1.686 176.344 174.700 -0.071 0.000 1.035 103 T CA 1.923 64.020 62.100 -0.005 0.000 1.151 103 T CB -0.318 68.576 68.868 0.044 0.000 0.862 103 T HN 0.495 nan 8.240 nan 0.000 0.438 104 E N 0.607 120.733 120.200 -0.123 0.000 2.077 104 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 104 E C 2.400 178.929 176.600 -0.117 0.000 0.989 104 E CA 1.066 57.400 56.400 -0.110 0.000 0.800 104 E CB -0.180 29.449 29.700 -0.118 0.000 0.746 104 E HN 0.344 nan 8.360 nan 0.000 0.452 105 Q N 1.312 120.996 119.800 -0.193 0.000 2.045 105 Q HA -0.183 4.156 4.340 -0.002 0.000 0.206 105 Q C 2.030 177.889 176.000 -0.235 0.000 0.991 105 Q CA 1.649 57.264 55.803 -0.314 0.000 0.851 105 Q CB -0.368 27.936 28.738 -0.722 0.000 0.911 105 Q HN 0.314 nan 8.270 nan 0.000 0.418 106 L N -0.674 120.435 121.223 -0.190 0.000 2.083 106 L HA -0.173 4.165 4.340 -0.002 0.000 0.209 106 L C 2.621 179.432 176.870 -0.098 0.000 1.083 106 L CA 1.219 55.983 54.840 -0.126 0.000 0.752 106 L CB -0.523 41.493 42.059 -0.072 0.000 0.899 106 L HN 0.346 nan 8.230 nan 0.000 0.433 107 M N -0.510 119.053 119.600 -0.061 0.000 2.067 107 M HA -0.188 4.290 4.480 -0.002 0.000 0.260 107 M C 2.583 178.938 176.300 0.092 0.000 1.069 107 M CA 1.781 57.079 55.300 -0.003 0.000 1.117 107 M CB -0.408 32.201 32.600 0.015 0.000 1.334 107 M HN 0.203 nan 8.290 nan 0.000 0.407 108 R N -0.035 120.499 120.500 0.057 0.000 2.103 108 R HA -0.141 4.197 4.340 -0.002 0.000 0.234 108 R C 2.055 178.454 176.300 0.165 0.000 1.132 108 R CA 1.810 57.982 56.100 0.119 0.000 0.925 108 R CB -1.489 28.813 30.300 0.003 0.000 0.842 108 R HN 0.254 nan 8.270 nan 0.000 0.430 109 V N 0.362 120.274 119.914 -0.003 0.000 2.370 109 V HA -0.206 3.913 4.120 -0.002 0.000 0.252 109 V C 1.837 177.856 176.094 -0.125 0.000 1.068 109 V CA 2.164 64.437 62.300 -0.044 0.000 1.061 109 V CB -1.213 30.554 31.823 -0.094 0.000 0.656 109 V HN 0.853 nan 8.190 nan 0.000 0.455 110 G N -0.368 108.193 108.800 -0.399 0.000 2.157 110 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.248 110 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.248 110 G C -0.000 174.678 174.900 -0.369 0.000 0.979 110 G CA 0.224 44.809 45.100 -0.859 0.000 0.650 110 G HN 0.700 nan 8.290 nan 0.000 0.529 111 L N -0.693 120.409 121.223 -0.202 0.000 2.464 111 L HA 0.873 5.212 4.340 -0.002 0.000 0.224 111 L C 0.827 177.636 176.870 -0.101 0.000 1.219 111 L CA 0.004 54.780 54.840 -0.108 0.000 0.831 111 L CB -0.311 41.724 42.059 -0.041 0.000 1.284 111 L HN 0.538 nan 8.230 nan 0.000 0.522 112 T N -1.806 112.710 114.554 -0.065 0.000 2.792 112 T HA 0.826 5.175 4.350 -0.002 0.000 0.280 112 T C -0.553 174.121 174.700 -0.044 0.000 0.990 112 T CA -0.150 61.912 62.100 -0.063 0.000 0.960 112 T CB 1.001 69.828 68.868 -0.069 0.000 0.939 112 T HN 1.056 nan 8.240 nan 0.000 0.439 113 A N 5.115 127.912 122.820 -0.038 0.000 2.318 113 A HA 0.778 5.097 4.320 -0.002 0.000 0.317 113 A C -0.302 177.266 177.584 -0.026 0.000 1.159 113 A CA -0.977 51.051 52.037 -0.015 0.000 0.799 113 A CB 0.574 19.577 19.000 0.005 0.000 1.194 113 A HN 0.941 nan 8.150 nan 0.000 0.479 114 I N 2.206 122.774 120.570 -0.003 0.000 2.406 114 I HA 0.545 4.713 4.170 -0.002 0.000 0.290 114 I C 0.465 176.653 176.117 0.119 0.000 0.999 114 I CA -0.543 60.767 61.300 0.018 0.000 1.124 114 I CB 1.955 39.889 38.000 -0.109 0.000 1.289 114 I HN 0.672 nan 8.210 nan 0.000 0.441 115 A N 5.567 128.416 122.820 0.048 0.000 2.274 115 A HA 0.441 4.759 4.320 -0.002 0.000 0.309 115 A C 0.443 178.041 177.584 0.023 0.000 1.226 115 A CA -0.381 51.642 52.037 -0.023 0.000 0.853 115 A CB 0.246 19.251 19.000 0.008 0.000 1.146 115 A HN 0.818 nan 8.150 nan 0.000 0.518 116 Y N 1.024 121.207 120.300 -0.196 0.000 2.151 116 Y HA -0.252 4.297 4.550 -0.001 0.000 0.284 116 Y C 2.550 178.393 175.900 -0.096 0.000 1.166 116 Y CA 1.269 59.164 58.100 -0.341 0.000 1.163 116 Y CB 0.182 38.095 38.460 -0.911 0.000 0.974 116 Y HN 0.841 nan 8.280 nan 0.000 0.511 117 E N 0.631 120.949 120.200 0.197 0.000 2.478 117 E HA -0.117 4.231 4.350 -0.002 0.000 0.198 117 E C 1.306 177.969 176.600 0.106 0.000 1.046 117 E CA 1.526 58.033 56.400 0.178 0.000 0.870 117 E CB -0.567 29.205 29.700 0.120 0.000 0.818 117 E HN 0.538 nan 8.360 nan 0.000 0.527 118 T N -2.218 112.397 114.554 0.102 0.000 3.001 118 T HA 0.214 4.563 4.350 -0.002 0.000 0.251 118 T C 0.800 175.536 174.700 0.061 0.000 1.040 118 T CA -0.252 61.932 62.100 0.141 0.000 0.985 118 T CB -0.031 69.035 68.868 0.329 0.000 1.011 118 T HN -0.058 nan 8.240 nan 0.000 0.509 119 V N 2.809 122.734 119.914 0.017 0.000 2.458 119 V HA 0.267 4.386 4.120 -0.002 0.000 0.287 119 V C 0.182 176.266 176.094 -0.017 0.000 1.009 119 V CA 0.203 62.468 62.300 -0.058 0.000 1.091 119 V CB -0.020 31.707 31.823 -0.160 0.000 0.960 119 V HN 0.603 nan 8.190 nan 0.000 0.476 120 E N 5.419 125.617 120.200 -0.004 0.000 2.314 120 E HA 0.560 4.909 4.350 -0.002 0.000 0.272 120 E C -1.267 175.353 176.600 0.033 0.000 0.884 120 E CA -0.850 55.567 56.400 0.028 0.000 0.753 120 E CB 1.773 31.501 29.700 0.047 0.000 1.213 120 E HN 0.550 nan 8.360 nan 0.000 0.432 121 L N 4.127 125.376 121.223 0.044 0.000 2.454 121 L HA 0.357 4.695 4.340 -0.002 0.000 0.256 121 L C -1.660 175.232 176.870 0.036 0.000 1.136 121 L CA -2.052 52.817 54.840 0.048 0.000 0.804 121 L CB 0.511 42.602 42.059 0.054 0.000 1.181 121 L HN 0.546 nan 8.230 nan 0.000 0.469 122 P HA -0.128 nan 4.420 nan 0.000 0.218 122 P C 1.055 178.368 177.300 0.022 0.000 1.148 122 P CA 0.935 64.050 63.100 0.025 0.000 0.822 122 P CB 0.069 31.783 31.700 0.022 0.000 0.784 123 N N -0.262 118.452 118.700 0.022 0.000 2.322 123 N HA -0.198 4.541 4.740 -0.002 0.000 0.189 123 N C 0.749 176.270 175.510 0.018 0.000 1.012 123 N CA 1.003 54.063 53.050 0.017 0.000 0.880 123 N CB -0.289 38.211 38.487 0.020 0.000 0.967 123 N HN 0.017 nan 8.380 nan 0.000 0.439 124 R N -1.525 118.989 120.500 0.024 0.000 3.892 124 R HA -0.145 4.194 4.340 -0.002 0.000 0.441 124 R C -0.217 176.101 176.300 0.029 0.000 1.052 124 R CA 0.830 56.945 56.100 0.026 0.000 1.190 124 R CB -2.197 28.116 30.300 0.021 0.000 1.808 124 R HN 0.367 nan 8.270 nan 0.000 0.538 125 S N 0.377 116.095 115.700 0.030 0.000 2.584 125 S HA 0.503 4.972 4.470 -0.002 0.000 0.273 125 S C 0.406 175.032 174.600 0.043 0.000 1.311 125 S CA -0.740 57.480 58.200 0.034 0.000 1.034 125 S CB 1.255 64.473 63.200 0.030 0.000 0.939 125 S HN 0.264 nan 8.310 nan 0.000 0.513 126 L N 3.530 124.782 121.223 0.049 0.000 2.417 126 L HA 0.341 4.680 4.340 -0.002 0.000 0.258 126 L C -1.472 175.434 176.870 0.061 0.000 1.088 126 L CA -2.027 52.847 54.840 0.057 0.000 0.975 126 L CB 1.027 43.127 42.059 0.069 0.000 1.341 126 L HN 0.585 nan 8.230 nan 0.000 0.431 127 P HA -0.191 nan 4.420 nan 0.000 0.218 127 P C 1.091 178.425 177.300 0.055 0.000 1.146 127 P CA 1.389 64.531 63.100 0.069 0.000 0.820 127 P CB 0.269 32.037 31.700 0.114 0.000 0.778 128 L N -2.434 118.811 121.223 0.037 0.000 2.611 128 L HA 0.179 4.518 4.340 -0.002 0.000 0.229 128 L C 2.241 179.176 176.870 0.108 0.000 1.137 128 L CA 0.041 54.877 54.840 -0.007 0.000 0.901 128 L CB -0.421 41.537 42.059 -0.168 0.000 1.098 128 L HN -0.096 nan 8.230 nan 0.000 0.456 129 L N -0.809 120.496 121.223 0.138 0.000 2.500 129 L HA 0.007 4.345 4.340 -0.002 0.000 0.219 129 L C 2.751 179.685 176.870 0.107 0.000 1.057 129 L CA 0.868 55.809 54.840 0.169 0.000 0.854 129 L CB -0.282 41.862 42.059 0.141 0.000 1.078 129 L HN 0.345 nan 8.230 nan 0.000 0.480 130 T N -0.990 113.612 114.554 0.080 0.000 2.653 130 T HA -0.162 4.186 4.350 -0.002 0.000 0.268 130 T C -0.431 174.304 174.700 0.058 0.000 1.035 130 T CA 1.459 63.596 62.100 0.062 0.000 1.154 130 T CB -1.908 66.990 68.868 0.050 0.000 0.862 130 T HN 0.103 nan 8.240 nan 0.000 0.441 131 P HA -0.041 nan 4.420 nan 0.000 0.216 131 P C 1.740 179.076 177.300 0.059 0.000 1.150 131 P CA 1.197 64.324 63.100 0.045 0.000 0.843 131 P CB -0.212 31.506 31.700 0.030 0.000 0.787 132 M N -1.476 118.170 119.600 0.078 0.000 2.288 132 M HA -0.003 4.476 4.480 -0.002 0.000 0.266 132 M C 2.029 178.368 176.300 0.066 0.000 1.072 132 M CA 1.394 56.740 55.300 0.077 0.000 1.132 132 M CB -1.718 30.928 32.600 0.076 0.000 1.386 132 M HN -0.111 nan 8.290 nan 0.000 0.432 133 S N 1.080 116.818 115.700 0.064 0.000 2.368 133 S HA -0.001 4.467 4.470 -0.002 0.000 0.224 133 S C 2.007 176.642 174.600 0.058 0.000 1.029 133 S CA 0.923 59.160 58.200 0.061 0.000 0.988 133 S CB -0.236 63.000 63.200 0.060 0.000 0.838 133 S HN 0.377 nan 8.310 nan 0.000 0.462 134 I N 1.453 122.056 120.570 0.054 0.000 2.163 134 I HA -0.222 3.947 4.170 -0.002 0.000 0.243 134 I C 2.022 178.165 176.117 0.043 0.000 1.085 134 I CA 1.318 62.647 61.300 0.049 0.000 1.347 134 I CB -0.433 37.594 38.000 0.045 0.000 1.044 134 I HN 0.255 nan 8.210 nan 0.000 0.408 135 I N 0.657 121.254 120.570 0.045 0.000 2.226 135 I HA -0.292 3.876 4.170 -0.002 0.000 0.245 135 I C 2.800 178.934 176.117 0.030 0.000 1.100 135 I CA 1.342 62.665 61.300 0.038 0.000 1.374 135 I CB -0.535 37.498 38.000 0.055 0.000 1.057 135 I HN 0.201 nan 8.210 nan 0.000 0.413 136 A N 1.018 123.871 122.820 0.054 0.000 1.902 136 A HA -0.130 4.188 4.320 -0.002 0.000 0.217 136 A C 2.447 180.055 177.584 0.041 0.000 1.181 136 A CA 1.920 53.999 52.037 0.069 0.000 0.623 136 A CB -1.433 17.623 19.000 0.093 0.000 0.818 136 A HN 0.463 nan 8.150 nan 0.000 0.443 137 G N -0.519 108.305 108.800 0.039 0.000 2.446 137 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 137 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 137 G C 1.771 176.671 174.900 -0.001 0.000 1.168 137 G CA 0.928 46.048 45.100 0.033 0.000 0.771 137 G HN 0.568 nan 8.290 nan 0.000 0.551 138 R N -0.303 120.189 120.500 -0.013 0.000 2.096 138 R HA 0.103 4.441 4.340 -0.002 0.000 0.235 138 R C 2.613 178.835 176.300 -0.130 0.000 1.127 138 R CA 0.772 56.844 56.100 -0.046 0.000 0.968 138 R CB -0.389 29.895 30.300 -0.027 0.000 0.861 138 R HN 0.333 nan 8.270 nan 0.000 0.440 139 L N 0.645 121.752 121.223 -0.194 0.000 2.156 139 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 139 L C 2.593 179.134 176.870 -0.549 0.000 1.095 139 L CA 1.132 55.683 54.840 -0.483 0.000 0.770 139 L CB -0.480 41.245 42.059 -0.557 0.000 0.914 139 L HN 0.282 nan 8.230 nan 0.000 0.439 140 S N -0.524 115.059 115.700 -0.195 0.000 2.374 140 S HA -0.183 4.285 4.470 -0.002 0.000 0.227 140 S C 1.868 176.435 174.600 -0.055 0.000 1.037 140 S CA 1.501 59.682 58.200 -0.033 0.000 1.024 140 S CB -0.914 62.311 63.200 0.043 0.000 0.861 140 S HN 0.198 nan 8.310 nan 0.000 0.456 141 V N 2.056 121.917 119.914 -0.088 0.000 2.453 141 V HA -0.136 3.983 4.120 -0.002 0.000 0.247 141 V C 2.918 178.961 176.094 -0.084 0.000 1.048 141 V CA 1.947 64.209 62.300 -0.064 0.000 1.049 141 V CB -0.990 30.801 31.823 -0.054 0.000 0.672 141 V HN 0.590 nan 8.190 nan 0.000 0.457 142 Q N -0.209 119.490 119.800 -0.168 0.000 2.050 142 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 142 Q C 2.193 178.137 176.000 -0.092 0.000 0.980 142 Q CA 2.104 57.801 55.803 -0.177 0.000 0.840 142 Q CB -0.227 28.328 28.738 -0.305 0.000 0.898 142 Q HN 0.663 nan 8.270 nan 0.000 0.424 143 F N -0.566 119.317 119.950 -0.111 0.000 2.146 143 F HA -0.067 4.460 4.527 0.001 0.000 0.298 143 F C 2.299 178.052 175.800 -0.079 0.000 1.096 143 F CA 0.328 58.228 58.000 -0.167 0.000 1.275 143 F CB -0.356 38.419 39.000 -0.374 0.000 1.008 143 F HN 0.299 nan 8.300 nan 0.000 0.480 144 G N -0.017 108.857 108.800 0.124 0.000 2.422 144 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.218 144 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.218 144 G C 1.806 176.741 174.900 0.058 0.000 1.146 144 G CA 0.813 45.968 45.100 0.093 0.000 0.769 144 G HN 0.419 nan 8.290 nan 0.000 0.547 145 A N 0.697 123.520 122.820 0.004 0.000 1.898 145 A HA 0.004 4.322 4.320 -0.002 0.000 0.216 145 A C 2.310 179.857 177.584 -0.060 0.000 1.181 145 A CA 1.799 53.821 52.037 -0.025 0.000 0.620 145 A CB -0.448 18.528 19.000 -0.040 0.000 0.819 145 A HN 0.379 nan 8.150 nan 0.000 0.442 146 R N -1.497 118.928 120.500 -0.125 0.000 2.081 146 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 146 R C 1.334 177.409 176.300 -0.374 0.000 1.131 146 R CA 1.838 57.762 56.100 -0.294 0.000 0.960 146 R CB -0.366 29.650 30.300 -0.472 0.000 0.856 146 R HN 0.437 nan 8.270 nan 0.000 0.436 147 F N 0.463 120.400 119.950 -0.021 0.000 2.780 147 F HA 0.091 4.616 4.527 -0.003 0.000 0.299 147 F C 1.675 177.464 175.800 -0.019 0.000 1.146 147 F CA 0.392 58.379 58.000 -0.023 0.000 1.428 147 F CB 0.099 39.074 39.000 -0.042 0.000 1.115 147 F HN 0.002 nan 8.300 nan 0.000 0.583 148 L N -0.584 120.693 121.223 0.091 0.000 2.554 148 L HA 0.031 4.370 4.340 -0.002 0.000 0.226 148 L C 0.581 177.466 176.870 0.025 0.000 1.137 148 L CA 0.289 55.161 54.840 0.053 0.000 0.863 148 L CB -0.291 41.784 42.059 0.027 0.000 0.985 148 L HN -0.005 nan 8.230 nan 0.000 0.451 149 E N -0.188 120.012 120.200 0.000 0.000 2.373 149 E HA -0.036 4.313 4.350 -0.002 0.000 0.267 149 E C 0.676 177.284 176.600 0.013 0.000 1.032 149 E CA -0.281 56.112 56.400 -0.012 0.000 0.889 149 E CB 1.203 30.873 29.700 -0.050 0.000 0.984 149 E HN 0.000 nan 8.360 nan 0.000 0.425 150 R N 2.303 122.810 120.500 0.012 0.000 2.094 150 R HA -0.246 4.093 4.340 -0.002 0.000 0.239 150 R C 1.588 177.905 176.300 0.029 0.000 1.137 150 R CA 1.986 58.099 56.100 0.022 0.000 0.943 150 R CB -0.158 30.151 30.300 0.015 0.000 0.850 150 R HN 0.489 nan 8.270 nan 0.000 0.433 151 Q N -0.068 119.742 119.800 0.017 0.000 2.297 151 Q HA -0.094 4.244 4.340 -0.002 0.000 0.208 151 Q C 1.525 177.550 176.000 0.041 0.000 0.981 151 Q CA 1.268 57.084 55.803 0.022 0.000 0.876 151 Q CB 0.075 28.817 28.738 0.008 0.000 0.921 151 Q HN 0.380 nan 8.270 nan 0.000 0.446 152 Q N -1.585 118.242 119.800 0.045 0.000 2.360 152 Q HA 0.217 4.556 4.340 -0.002 0.000 0.202 152 Q C 0.929 177.050 176.000 0.202 0.000 0.915 152 Q CA 0.817 56.685 55.803 0.108 0.000 0.943 152 Q CB 1.085 29.823 28.738 0.001 0.000 1.064 152 Q HN 0.474 nan 8.270 nan 0.000 0.511 153 G N -0.304 108.571 108.800 0.125 0.000 2.218 153 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.216 153 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.216 153 G C 0.522 175.476 174.900 0.090 0.000 0.994 153 G CA -0.240 44.925 45.100 0.108 0.000 0.637 153 G HN 0.584 nan 8.290 nan 0.000 0.505 154 G N -0.746 108.111 108.800 0.096 0.000 2.563 154 G HA2 0.495 4.453 3.960 -0.002 0.000 0.283 154 G HA3 0.495 4.453 3.960 -0.002 0.000 0.283 154 G C 0.797 175.724 174.900 0.046 0.000 1.309 154 G CA 0.387 45.530 45.100 0.072 0.000 1.022 154 G HN 0.415 nan 8.290 nan 0.000 0.501 155 R N -0.928 119.593 120.500 0.036 0.000 2.189 155 R HA 0.098 4.437 4.340 -0.002 0.000 0.223 155 R C 1.411 177.723 176.300 0.020 0.000 1.092 155 R CA 1.198 57.313 56.100 0.026 0.000 0.989 155 R CB -0.315 29.997 30.300 0.020 0.000 0.876 155 R HN 1.185 nan 8.270 nan 0.000 0.457 156 G N 0.006 108.817 108.800 0.018 0.000 2.467 156 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.242 156 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.242 156 G C -0.713 174.190 174.900 0.005 0.000 1.127 156 G CA -0.070 45.036 45.100 0.010 0.000 0.924 156 G HN 0.160 nan 8.290 nan 0.000 0.499 157 V N 0.810 120.727 119.914 0.004 0.000 2.495 157 V HA 0.707 4.826 4.120 -0.002 0.000 0.298 157 V C 0.362 176.454 176.094 -0.005 0.000 1.031 157 V CA -1.072 61.229 62.300 0.001 0.000 0.871 157 V CB 1.811 33.636 31.823 0.003 0.000 0.988 157 V HN 0.552 nan 8.190 nan 0.000 0.432 158 L N 4.897 126.116 121.223 -0.007 0.000 2.276 158 L HA 0.412 4.750 4.340 -0.002 0.000 0.286 158 L C 0.935 177.798 176.870 -0.012 0.000 1.061 158 L CA 0.399 55.232 54.840 -0.012 0.000 0.807 158 L CB 0.868 42.920 42.059 -0.012 0.000 1.177 158 L HN 0.606 nan 8.230 nan 0.000 0.429 159 L N 4.251 125.465 121.223 -0.015 0.000 2.043 159 L HA -0.157 4.181 4.340 -0.002 0.000 0.212 159 L C 1.964 178.824 176.870 -0.016 0.000 1.075 159 L CA 1.733 56.563 54.840 -0.016 0.000 0.752 159 L CB -0.610 41.438 42.059 -0.020 0.000 0.891 159 L HN 0.953 nan 8.230 nan 0.000 0.432 160 G N -1.432 107.358 108.800 -0.016 0.000 2.650 160 G HA2 0.280 4.239 3.960 -0.002 0.000 0.214 160 G HA3 0.280 4.239 3.960 -0.002 0.000 0.214 160 G C 0.989 175.881 174.900 -0.013 0.000 1.136 160 G CA 0.508 45.599 45.100 -0.015 0.000 0.789 160 G HN 0.596 nan 8.290 nan 0.000 0.536 161 G N -0.984 107.809 108.800 -0.012 0.000 2.575 161 G HA2 0.091 4.050 3.960 -0.002 0.000 0.267 161 G HA3 0.091 4.050 3.960 -0.002 0.000 0.267 161 G C 0.004 174.898 174.900 -0.009 0.000 1.264 161 G CA 1.036 46.130 45.100 -0.009 0.000 0.935 161 G HN 1.696 nan 8.290 nan 0.000 0.568 162 V N -4.318 115.591 119.914 -0.008 0.000 3.120 162 V HA 0.770 4.889 4.120 -0.002 0.000 0.303 162 V C -2.780 173.311 176.094 -0.006 0.000 1.238 162 V CA -1.683 60.613 62.300 -0.007 0.000 1.008 162 V CB 1.849 33.668 31.823 -0.007 0.000 1.064 162 V HN 0.861 nan 8.190 nan 0.000 0.434 163 P HA 0.385 nan 4.420 nan 0.000 0.260 163 P C 0.974 178.271 177.300 -0.005 0.000 1.185 163 P CA 1.969 65.066 63.100 -0.006 0.000 0.763 163 P CB 0.541 32.237 31.700 -0.005 0.000 0.776 164 G N 1.330 110.127 108.800 -0.005 0.000 2.259 164 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.217 164 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.217 164 G C -0.141 174.757 174.900 -0.004 0.000 1.001 164 G CA -0.166 44.931 45.100 -0.004 0.000 0.627 164 G HN 0.546 nan 8.290 nan 0.000 0.501 165 V N 1.861 121.772 119.914 -0.004 0.000 2.680 165 V HA 0.503 4.621 4.120 -0.002 0.000 0.309 165 V C 0.503 176.594 176.094 -0.005 0.000 1.052 165 V CA -1.362 60.935 62.300 -0.004 0.000 0.908 165 V CB 1.909 33.730 31.823 -0.004 0.000 1.001 165 V HN 0.245 nan 8.190 nan 0.000 0.431 166 K N 4.800 125.198 120.400 -0.004 0.000 2.489 166 K HA 0.160 4.479 4.320 -0.002 0.000 0.278 166 K C -2.162 174.434 176.600 -0.006 0.000 1.000 166 K CA -0.734 55.550 56.287 -0.005 0.000 1.012 166 K CB 0.692 33.190 32.500 -0.003 0.000 0.903 166 K HN 0.460 nan 8.250 nan 0.000 0.485 167 P HA 0.077 nan 4.420 nan 0.000 0.276 167 P C -0.012 177.282 177.300 -0.010 0.000 1.261 167 P CA -0.493 62.601 63.100 -0.011 0.000 0.800 167 P CB 0.497 32.189 31.700 -0.014 0.000 1.066 168 G N 0.422 109.215 108.800 -0.011 0.000 2.569 168 G HA2 0.246 4.205 3.960 -0.002 0.000 0.249 168 G HA3 0.246 4.205 3.960 -0.002 0.000 0.249 168 G C -0.654 174.239 174.900 -0.011 0.000 1.216 168 G CA -0.358 44.736 45.100 -0.009 0.000 0.845 168 G HN 0.489 nan 8.290 nan 0.000 0.568 169 K N 0.595 120.991 120.400 -0.007 0.000 2.307 169 K HA 0.498 4.817 4.320 -0.002 0.000 0.263 169 K C -1.039 175.559 176.600 -0.003 0.000 0.973 169 K CA -0.537 55.746 56.287 -0.005 0.000 0.846 169 K CB 1.601 34.103 32.500 0.003 0.000 1.100 169 K HN 0.216 nan 8.250 nan 0.000 0.438 170 V N 4.616 124.524 119.914 -0.009 0.000 2.417 170 V HA 0.369 4.488 4.120 -0.002 0.000 0.291 170 V C -0.524 175.577 176.094 0.011 0.000 1.024 170 V CA -0.900 61.396 62.300 -0.006 0.000 0.861 170 V CB 1.712 33.522 31.823 -0.023 0.000 0.985 170 V HN 0.471 nan 8.190 nan 0.000 0.436 171 V N 6.429 126.363 119.914 0.034 0.000 2.448 171 V HA 0.531 4.649 4.120 -0.002 0.000 0.295 171 V C -0.288 175.855 176.094 0.082 0.000 1.025 171 V CA -0.399 61.955 62.300 0.090 0.000 0.859 171 V CB 1.806 33.694 31.823 0.108 0.000 0.988 171 V HN 0.684 nan 8.190 nan 0.000 0.431 172 I N 5.837 126.478 120.570 0.118 0.000 2.389 172 I HA 0.420 4.588 4.170 -0.002 0.000 0.288 172 I C -0.612 175.601 176.117 0.161 0.000 0.999 172 I CA -0.436 60.921 61.300 0.095 0.000 1.129 172 I CB 1.670 39.700 38.000 0.050 0.000 1.288 172 I HN 0.357 nan 8.210 nan 0.000 0.444 173 L N 6.725 128.008 121.223 0.100 0.000 2.264 173 L HA 0.699 5.038 4.340 -0.002 0.000 0.287 173 L C 0.377 177.293 176.870 0.077 0.000 1.039 173 L CA -0.434 54.460 54.840 0.090 0.000 0.829 173 L CB 0.839 42.894 42.059 -0.006 0.000 1.211 173 L HN 0.898 nan 8.230 nan 0.000 0.427 174 G N 1.751 110.612 108.800 0.101 0.000 3.363 174 G HA2 0.033 3.992 3.960 -0.002 0.000 0.685 174 G HA3 0.033 3.992 3.960 -0.002 0.000 0.685 174 G C -0.020 174.932 174.900 0.087 0.000 1.199 174 G CA -0.470 44.677 45.100 0.078 0.000 0.946 174 G HN 0.815 nan 8.290 nan 0.000 0.558 175 G N 0.622 109.477 108.800 0.092 0.000 3.936 175 G HA2 0.670 4.628 3.960 -0.002 0.000 0.296 175 G HA3 0.670 4.628 3.960 -0.002 0.000 0.296 175 G C 0.894 175.867 174.900 0.123 0.000 1.121 175 G CA 0.953 46.120 45.100 0.112 0.000 0.899 175 G HN 1.276 nan 8.290 nan 0.000 0.542 176 G N -0.280 108.578 108.800 0.098 0.000 2.531 176 G HA2 0.307 4.266 3.960 -0.002 0.000 0.253 176 G HA3 0.307 4.266 3.960 -0.002 0.000 0.253 176 G C 1.305 176.263 174.900 0.097 0.000 1.439 176 G CA 0.260 45.413 45.100 0.088 0.000 1.056 176 G HN 0.038 nan 8.290 nan 0.000 0.555 177 V N -0.559 119.402 119.914 0.079 0.000 2.250 177 V HA -0.209 3.910 4.120 -0.002 0.000 0.250 177 V C 3.067 179.210 176.094 0.082 0.000 1.060 177 V CA 1.953 64.300 62.300 0.079 0.000 1.030 177 V CB -0.827 31.033 31.823 0.062 0.000 0.643 177 V HN 0.364 nan 8.190 nan 0.000 0.445 178 V N 0.665 120.623 119.914 0.073 0.000 2.295 178 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 178 V C 2.620 178.758 176.094 0.074 0.000 1.049 178 V CA 2.280 64.622 62.300 0.069 0.000 1.024 178 V CB -1.385 30.477 31.823 0.064 0.000 0.648 178 V HN 0.629 nan 8.190 nan 0.000 0.447 179 G N -0.874 107.974 108.800 0.080 0.000 2.408 179 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.217 179 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.217 179 G C 1.686 176.646 174.900 0.100 0.000 1.150 179 G CA 1.429 46.577 45.100 0.079 0.000 0.776 179 G HN 0.472 nan 8.290 nan 0.000 0.542 180 T N 0.923 115.561 114.554 0.139 0.000 2.777 180 T HA -0.039 4.309 4.350 -0.002 0.000 0.266 180 T C 2.261 177.086 174.700 0.208 0.000 1.040 180 T CA 1.259 63.489 62.100 0.217 0.000 1.141 180 T CB -0.076 68.927 68.868 0.224 0.000 0.868 180 T HN 0.179 nan 8.240 nan 0.000 0.444 181 E N 1.356 121.636 120.200 0.133 0.000 2.106 181 E HA 0.009 4.357 4.350 -0.002 0.000 0.192 181 E C 2.531 179.177 176.600 0.075 0.000 0.984 181 E CA 1.026 57.487 56.400 0.102 0.000 0.806 181 E CB -0.571 29.171 29.700 0.070 0.000 0.750 181 E HN 0.501 nan 8.360 nan 0.000 0.458 182 A N 1.658 124.511 122.820 0.056 0.000 1.877 182 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 182 A C 2.456 180.041 177.584 0.003 0.000 1.186 182 A CA 2.249 54.299 52.037 0.022 0.000 0.620 182 A CB -0.701 18.311 19.000 0.021 0.000 0.822 182 A HN 0.272 nan 8.150 nan 0.000 0.443 183 A N -0.266 122.551 122.820 -0.005 0.000 1.940 183 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 183 A C 2.104 179.638 177.584 -0.084 0.000 1.176 183 A CA 1.911 53.867 52.037 -0.134 0.000 0.631 183 A CB -0.473 18.336 19.000 -0.318 0.000 0.814 183 A HN 0.566 nan 8.150 nan 0.000 0.446 184 K N -1.062 119.415 120.400 0.128 0.000 2.032 184 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 184 K C 2.075 178.721 176.600 0.076 0.000 1.048 184 K CA 1.662 58.069 56.287 0.201 0.000 0.927 184 K CB -0.283 32.334 32.500 0.195 0.000 0.712 184 K HN 0.403 nan 8.250 nan 0.000 0.441 185 M N 0.028 119.647 119.600 0.033 0.000 2.200 185 M HA -0.045 4.434 4.480 -0.002 0.000 0.265 185 M C 2.424 178.714 176.300 -0.017 0.000 1.066 185 M CA 1.242 56.543 55.300 0.002 0.000 1.127 185 M CB -0.975 31.615 32.600 -0.018 0.000 1.379 185 M HN 0.131 nan 8.290 nan 0.000 0.420 186 A N -0.052 122.749 122.820 -0.033 0.000 1.930 186 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 186 A C 2.483 180.038 177.584 -0.049 0.000 1.175 186 A CA 1.449 53.459 52.037 -0.046 0.000 0.627 186 A CB -0.906 18.057 19.000 -0.062 0.000 0.815 186 A HN 0.272 nan 8.150 nan 0.000 0.443 187 V N -0.153 119.726 119.914 -0.059 0.000 2.358 187 V HA -0.157 3.961 4.120 -0.002 0.000 0.246 187 V C 2.777 178.864 176.094 -0.011 0.000 1.047 187 V CA 1.902 64.174 62.300 -0.048 0.000 1.035 187 V CB -1.186 30.607 31.823 -0.049 0.000 0.658 187 V HN 0.615 nan 8.190 nan 0.000 0.452 188 G N -0.428 108.374 108.800 0.003 0.000 2.422 188 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 188 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 188 G C 1.459 176.355 174.900 -0.007 0.000 1.146 188 G CA 0.655 45.759 45.100 0.006 0.000 0.769 188 G HN 0.503 nan 8.290 nan 0.000 0.547 189 L N 0.143 121.357 121.223 -0.015 0.000 2.552 189 L HA 0.232 4.571 4.340 -0.002 0.000 0.227 189 L C 2.064 178.923 176.870 -0.019 0.000 1.146 189 L CA 0.535 55.364 54.840 -0.019 0.000 0.858 189 L CB 0.003 42.047 42.059 -0.025 0.000 0.969 189 L HN 0.413 nan 8.230 nan 0.000 0.451 190 G N -0.331 108.457 108.800 -0.019 0.000 2.159 190 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.227 190 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.227 190 G C 0.390 175.275 174.900 -0.024 0.000 0.986 190 G CA -0.063 45.026 45.100 -0.019 0.000 0.651 190 G HN 0.470 nan 8.290 nan 0.000 0.523 191 A N -0.209 122.592 122.820 -0.031 0.000 2.346 191 A HA 0.648 4.966 4.320 -0.002 0.000 0.252 191 A C 0.573 178.132 177.584 -0.041 0.000 1.089 191 A CA 0.143 52.160 52.037 -0.033 0.000 0.797 191 A CB 0.340 19.319 19.000 -0.035 0.000 1.047 191 A HN 0.307 nan 8.150 nan 0.000 0.494 192 Q N 0.163 119.942 119.800 -0.036 0.000 2.274 192 Q HA 0.467 4.806 4.340 -0.002 0.000 0.256 192 Q C -0.985 174.983 176.000 -0.053 0.000 0.927 192 Q CA -0.073 55.705 55.803 -0.042 0.000 0.939 192 Q CB 1.457 30.178 28.738 -0.028 0.000 1.201 192 Q HN 0.421 nan 8.270 nan 0.000 0.426 193 V N 3.087 122.952 119.914 -0.082 0.000 2.604 193 V HA 0.392 4.511 4.120 -0.002 0.000 0.305 193 V C -0.440 175.585 176.094 -0.115 0.000 1.043 193 V CA -0.812 61.425 62.300 -0.105 0.000 0.888 193 V CB 2.083 33.802 31.823 -0.173 0.000 0.995 193 V HN 0.674 nan 8.190 nan 0.000 0.429 194 Q N 3.937 123.687 119.800 -0.083 0.000 2.340 194 Q HA 0.706 5.045 4.340 -0.002 0.000 0.268 194 Q C -1.328 174.613 176.000 -0.098 0.000 1.031 194 Q CA -0.454 55.279 55.803 -0.118 0.000 0.804 194 Q CB 3.042 31.746 28.738 -0.057 0.000 1.286 194 Q HN 0.653 nan 8.270 nan 0.000 0.448 195 I N 2.201 122.657 120.570 -0.190 0.000 2.509 195 I HA 0.453 4.622 4.170 -0.002 0.000 0.293 195 I C -0.984 175.008 176.117 -0.209 0.000 1.020 195 I CA -0.741 60.507 61.300 -0.086 0.000 1.088 195 I CB 1.160 39.124 38.000 -0.060 0.000 1.267 195 I HN 0.451 nan 8.210 nan 0.000 0.430 196 F N 3.708 123.651 119.950 -0.011 0.000 2.480 196 F HA 0.523 5.050 4.527 0.001 0.000 0.329 196 F C 0.133 175.919 175.800 -0.024 0.000 1.091 196 F CA -0.285 57.703 58.000 -0.020 0.000 0.972 196 F CB 1.473 40.449 39.000 -0.040 0.000 1.150 196 F HN 0.371 nan 8.300 nan 0.000 0.467 197 D N 1.683 122.154 120.400 0.117 0.000 2.609 197 D HA 0.301 4.939 4.640 -0.002 0.000 0.239 197 D C 0.123 176.397 176.300 -0.045 0.000 1.229 197 D CA -0.374 53.660 54.000 0.057 0.000 0.808 197 D CB 2.146 42.992 40.800 0.076 0.000 1.448 197 D HN 0.468 nan 8.370 nan 0.000 0.433 198 I N -0.413 120.115 120.570 -0.070 0.000 3.860 198 I HA 0.269 4.437 4.170 -0.002 0.000 0.319 198 I C 0.691 176.865 176.117 0.096 0.000 1.279 198 I CA -0.204 61.001 61.300 -0.159 0.000 1.220 198 I CB -0.195 37.736 38.000 -0.115 0.000 1.027 198 I HN -0.010 nan 8.210 nan 0.000 0.428 199 N N 1.369 120.132 118.700 0.105 0.000 2.462 199 N HA 0.200 4.938 4.740 -0.002 0.000 0.242 199 N C 0.765 176.369 175.510 0.155 0.000 1.010 199 N CA -0.202 52.926 53.050 0.131 0.000 0.939 199 N CB 1.603 40.142 38.487 0.087 0.000 1.127 199 N HN -0.026 nan 8.380 nan 0.000 0.509 200 V N 3.298 123.319 119.914 0.179 0.000 2.490 200 V HA -0.163 3.955 4.120 -0.002 0.000 0.250 200 V C 2.183 178.342 176.094 0.108 0.000 1.061 200 V CA 1.694 64.083 62.300 0.148 0.000 1.064 200 V CB -0.521 31.364 31.823 0.102 0.000 0.670 200 V HN 0.737 nan 8.190 nan 0.000 0.461 201 E N 0.305 120.562 120.200 0.095 0.000 2.150 201 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 201 E C 2.335 179.007 176.600 0.120 0.000 0.985 201 E CA 1.051 57.504 56.400 0.088 0.000 0.814 201 E CB 0.009 29.748 29.700 0.064 0.000 0.752 201 E HN 0.387 nan 8.360 nan 0.000 0.466 202 R N 0.769 121.341 120.500 0.119 0.000 2.075 202 R HA -0.066 4.273 4.340 -0.002 0.000 0.232 202 R C 2.287 178.703 176.300 0.194 0.000 1.126 202 R CA 1.306 57.499 56.100 0.156 0.000 0.963 202 R CB -0.699 29.673 30.300 0.120 0.000 0.858 202 R HN 0.253 nan 8.270 nan 0.000 0.435 203 L N -0.245 121.065 121.223 0.144 0.000 2.042 203 L HA -0.191 4.147 4.340 -0.002 0.000 0.210 203 L C 2.366 179.298 176.870 0.102 0.000 1.076 203 L CA 1.754 56.664 54.840 0.117 0.000 0.749 203 L CB -0.579 41.541 42.059 0.101 0.000 0.893 203 L HN 0.200 nan 8.230 nan 0.000 0.432 204 S N -1.170 114.592 115.700 0.104 0.000 2.370 204 S HA -0.247 4.222 4.470 -0.002 0.000 0.226 204 S C 1.884 176.535 174.600 0.085 0.000 1.033 204 S CA 1.430 59.679 58.200 0.082 0.000 1.011 204 S CB -0.401 62.846 63.200 0.079 0.000 0.852 204 S HN 0.446 nan 8.310 nan 0.000 0.457 205 Y N 2.092 122.406 120.300 0.025 0.000 2.242 205 Y HA -0.017 4.538 4.550 0.007 0.000 0.291 205 Y C 1.780 177.682 175.900 0.003 0.000 1.137 205 Y CA 1.145 59.251 58.100 0.009 0.000 1.181 205 Y CB -0.454 38.013 38.460 0.012 0.000 0.989 205 Y HN 0.151 nan 8.280 nan 0.000 0.527 206 L N 0.515 121.683 121.223 -0.091 0.000 2.191 206 L HA -0.196 4.143 4.340 -0.002 0.000 0.212 206 L C 2.441 179.249 176.870 -0.102 0.000 1.103 206 L CA 1.798 56.571 54.840 -0.112 0.000 0.769 206 L CB -0.647 41.514 42.059 0.170 0.000 0.908 206 L HN 0.369 nan 8.230 nan 0.000 0.438 207 E N 0.260 120.426 120.200 -0.057 0.000 2.204 207 E HA -0.220 4.128 4.350 -0.002 0.000 0.194 207 E C 1.944 178.475 176.600 -0.114 0.000 0.989 207 E CA 1.740 58.122 56.400 -0.030 0.000 0.824 207 E CB -0.317 29.380 29.700 -0.006 0.000 0.756 207 E HN 0.458 nan 8.360 nan 0.000 0.477 208 T N -1.225 113.196 114.554 -0.221 0.000 2.915 208 T HA -0.033 4.316 4.350 -0.002 0.000 0.269 208 T C 1.834 176.337 174.700 -0.330 0.000 1.071 208 T CA 1.031 62.986 62.100 -0.241 0.000 1.132 208 T CB -0.267 68.464 68.868 -0.229 0.000 0.878 208 T HN 0.205 nan 8.240 nan 0.000 0.479 209 L N -1.499 119.420 121.223 -0.506 0.000 2.168 209 L HA 0.306 4.645 4.340 -0.002 0.000 0.203 209 L C 2.069 178.563 176.870 -0.627 0.000 1.078 209 L CA 1.041 55.483 54.840 -0.663 0.000 0.780 209 L CB -0.211 41.222 42.059 -1.045 0.000 0.939 209 L HN 0.235 nan 8.230 nan 0.000 0.451 210 F N -0.693 119.189 119.950 -0.114 0.000 2.731 210 F HA 0.328 4.847 4.527 -0.013 0.000 0.298 210 F C 1.718 177.481 175.800 -0.062 0.000 1.106 210 F CA 0.256 58.212 58.000 -0.074 0.000 1.329 210 F CB 0.068 39.029 39.000 -0.065 0.000 1.100 210 F HN 0.147 nan 8.300 nan 0.000 0.592 211 G N 1.276 110.115 108.800 0.066 0.000 2.566 211 G HA2 -0.371 3.587 3.960 -0.002 0.000 0.280 211 G HA3 -0.371 3.587 3.960 -0.002 0.000 0.280 211 G C 0.900 175.834 174.900 0.055 0.000 1.225 211 G CA 0.350 45.472 45.100 0.037 0.000 0.966 211 G HN 0.493 nan 8.290 nan 0.000 0.560 212 S N -0.071 115.647 115.700 0.031 0.000 2.634 212 S HA 0.258 4.726 4.470 -0.002 0.000 0.221 212 S C 1.736 176.340 174.600 0.008 0.000 0.952 212 S CA 1.112 59.321 58.200 0.014 0.000 0.930 212 S CB 0.635 63.837 63.200 0.003 0.000 0.780 212 S HN 0.899 nan 8.310 nan 0.000 0.498 213 R N 1.445 121.961 120.500 0.026 0.000 2.153 213 R HA 0.247 4.586 4.340 -0.002 0.000 0.218 213 R C 0.037 176.305 176.300 -0.054 0.000 1.072 213 R CA 0.688 56.789 56.100 0.002 0.000 0.990 213 R CB -0.433 29.890 30.300 0.039 0.000 0.889 213 R HN 0.363 nan 8.270 nan 0.000 0.452 214 V N 1.010 120.880 119.914 -0.074 0.000 2.715 214 V HA 0.316 4.435 4.120 -0.002 0.000 0.310 214 V C -0.413 175.614 176.094 -0.112 0.000 1.054 214 V CA -1.000 61.201 62.300 -0.165 0.000 0.928 214 V CB 1.916 33.526 31.823 -0.354 0.000 1.007 214 V HN 0.170 nan 8.190 nan 0.000 0.437 215 E N 3.330 123.453 120.200 -0.129 0.000 2.194 215 E HA 0.423 4.772 4.350 -0.002 0.000 0.284 215 E C -1.227 175.270 176.600 -0.172 0.000 1.035 215 E CA -0.280 56.044 56.400 -0.127 0.000 0.836 215 E CB 1.079 30.702 29.700 -0.129 0.000 1.070 215 E HN 0.440 nan 8.360 nan 0.000 0.401 216 L N 5.976 127.118 121.223 -0.136 0.000 2.276 216 L HA 0.423 4.761 4.340 -0.002 0.000 0.286 216 L C -0.639 176.132 176.870 -0.165 0.000 1.024 216 L CA -0.371 54.391 54.840 -0.130 0.000 0.826 216 L CB 0.408 42.445 42.059 -0.036 0.000 1.211 216 L HN 0.332 nan 8.230 nan 0.000 0.422 217 L N 2.888 123.922 121.223 -0.314 0.000 2.365 217 L HA 0.439 4.778 4.340 -0.002 0.000 0.273 217 L C -0.648 176.141 176.870 -0.135 0.000 1.000 217 L CA -0.840 53.792 54.840 -0.347 0.000 0.819 217 L CB 2.185 43.746 42.059 -0.830 0.000 1.284 217 L HN 0.370 nan 8.230 nan 0.000 0.418 218 Y N 1.476 121.750 120.300 -0.043 0.000 2.442 218 Y HA 0.031 4.579 4.550 -0.004 0.000 0.330 218 Y C 0.902 176.944 175.900 0.237 0.000 1.129 218 Y CA 0.330 58.478 58.100 0.079 0.000 1.365 218 Y CB 1.254 39.750 38.460 0.060 0.000 1.233 218 Y HN 0.574 nan 8.280 nan 0.000 0.529 219 S N 6.180 121.665 115.700 -0.358 0.000 2.498 219 S HA 0.138 4.606 4.470 -0.002 0.000 0.314 219 S C -0.925 173.528 174.600 -0.246 0.000 1.141 219 S CA -0.590 57.531 58.200 -0.131 0.000 1.087 219 S CB -1.364 61.741 63.200 -0.158 0.000 1.178 219 S HN 0.724 nan 8.310 nan 0.000 0.533 220 N N 1.887 120.586 118.700 -0.003 0.000 2.235 220 N HA 0.288 5.027 4.740 -0.002 0.000 0.293 220 N C 0.749 176.257 175.510 -0.003 0.000 1.083 220 N CA -0.356 52.711 53.050 0.029 0.000 0.801 220 N CB 1.083 39.672 38.487 0.170 0.000 1.559 220 N HN 0.252 nan 8.380 nan 0.000 0.472 221 S N 1.515 117.203 115.700 -0.019 0.000 2.380 221 S HA -0.273 4.195 4.470 -0.002 0.000 0.229 221 S C 1.856 176.437 174.600 -0.030 0.000 1.043 221 S CA 1.361 59.534 58.200 -0.044 0.000 1.038 221 S CB -1.038 62.146 63.200 -0.026 0.000 0.872 221 S HN 0.829 nan 8.310 nan 0.000 0.456 222 A N 1.752 124.579 122.820 0.012 0.000 1.865 222 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 222 A C 2.193 179.798 177.584 0.035 0.000 1.191 222 A CA 1.963 54.015 52.037 0.025 0.000 0.623 222 A CB -1.001 18.027 19.000 0.047 0.000 0.826 222 A HN 0.592 nan 8.150 nan 0.000 0.444 223 E N -0.305 119.945 120.200 0.083 0.000 2.107 223 E HA -0.012 4.336 4.350 -0.002 0.000 0.191 223 E C 1.860 178.490 176.600 0.050 0.000 0.982 223 E CA 0.727 57.223 56.400 0.161 0.000 0.809 223 E CB -0.227 29.681 29.700 0.346 0.000 0.756 223 E HN 0.671 nan 8.360 nan 0.000 0.459 224 I N 1.065 121.524 120.570 -0.186 0.000 2.163 224 I HA -0.315 3.853 4.170 -0.002 0.000 0.243 224 I C 2.099 178.078 176.117 -0.231 0.000 1.085 224 I CA 1.384 62.395 61.300 -0.481 0.000 1.347 224 I CB -0.412 37.302 38.000 -0.477 0.000 1.044 224 I HN 0.201 nan 8.210 nan 0.000 0.408 225 E N 0.425 120.551 120.200 -0.122 0.000 2.070 225 E HA -0.216 4.132 4.350 -0.002 0.000 0.197 225 E C 2.149 178.724 176.600 -0.041 0.000 1.004 225 E CA 2.115 58.471 56.400 -0.072 0.000 0.805 225 E CB -0.220 29.454 29.700 -0.043 0.000 0.744 225 E HN 0.519 nan 8.360 nan 0.000 0.451 226 T N 0.892 115.441 114.554 -0.009 0.000 2.777 226 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 226 T C 2.009 176.727 174.700 0.030 0.000 1.040 226 T CA 1.201 63.311 62.100 0.017 0.000 1.141 226 T CB -0.192 68.703 68.868 0.044 0.000 0.868 226 T HN 0.245 nan 8.240 nan 0.000 0.444 227 A N 1.039 123.894 122.820 0.057 0.000 1.898 227 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 227 A C 2.568 180.170 177.584 0.031 0.000 1.181 227 A CA 1.185 53.280 52.037 0.097 0.000 0.620 227 A CB -0.998 18.156 19.000 0.257 0.000 0.819 227 A HN 0.342 nan 8.150 nan 0.000 0.442 228 V N -0.071 119.823 119.914 -0.033 0.000 2.490 228 V HA -0.227 3.892 4.120 -0.002 0.000 0.250 228 V C 2.975 179.055 176.094 -0.024 0.000 1.061 228 V CA 1.736 64.009 62.300 -0.044 0.000 1.064 228 V CB -1.098 30.675 31.823 -0.084 0.000 0.670 228 V HN 0.607 nan 8.190 nan 0.000 0.461 229 A N -0.375 122.433 122.820 -0.020 0.000 2.015 229 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 229 A C 2.041 179.622 177.584 -0.005 0.000 1.163 229 A CA 1.591 53.618 52.037 -0.015 0.000 0.646 229 A CB -0.323 18.667 19.000 -0.016 0.000 0.806 229 A HN 0.633 nan 8.150 nan 0.000 0.448 230 E N -0.381 119.822 120.200 0.005 0.000 2.479 230 E HA 0.339 4.688 4.350 -0.002 0.000 0.193 230 E C 0.488 177.094 176.600 0.009 0.000 1.049 230 E CA 0.002 56.408 56.400 0.009 0.000 0.870 230 E CB 0.199 29.909 29.700 0.017 0.000 0.944 230 E HN 0.579 nan 8.360 nan 0.000 0.492 231 A N 1.047 123.871 122.820 0.007 0.000 2.340 231 A HA 0.085 4.404 4.320 -0.002 0.000 0.268 231 A C 0.436 178.020 177.584 -0.001 0.000 1.100 231 A CA -0.344 51.696 52.037 0.005 0.000 0.803 231 A CB 0.504 19.506 19.000 0.003 0.000 1.043 231 A HN 0.010 nan 8.150 nan 0.000 0.488 232 D N 0.340 120.739 120.400 -0.000 0.000 2.277 232 D HA 0.108 4.747 4.640 -0.002 0.000 0.209 232 D C -0.046 176.251 176.300 -0.005 0.000 0.970 232 D CA 0.856 54.855 54.000 -0.001 0.000 0.874 232 D CB 0.362 41.162 40.800 0.001 0.000 0.982 232 D HN 0.362 nan 8.370 nan 0.000 0.504 233 L N 1.779 122.998 121.223 -0.007 0.000 2.439 233 L HA 0.360 4.698 4.340 -0.002 0.000 0.270 233 L C -1.600 175.263 176.870 -0.012 0.000 0.972 233 L CA -0.392 54.442 54.840 -0.010 0.000 0.836 233 L CB 2.525 44.582 42.059 -0.003 0.000 1.255 233 L HN -0.137 nan 8.230 nan 0.000 0.404 234 L N 6.158 127.365 121.223 -0.028 0.000 2.313 234 L HA 0.581 4.920 4.340 -0.002 0.000 0.283 234 L C -1.020 175.839 176.870 -0.019 0.000 1.013 234 L CA -0.554 54.271 54.840 -0.026 0.000 0.816 234 L CB 1.824 43.853 42.059 -0.051 0.000 1.236 234 L HN 0.610 nan 8.230 nan 0.000 0.419 235 I N 4.105 124.676 120.570 0.002 0.000 2.389 235 I HA 0.342 4.510 4.170 -0.002 0.000 0.288 235 I C 0.571 176.701 176.117 0.021 0.000 0.999 235 I CA -0.446 60.864 61.300 0.017 0.000 1.129 235 I CB 1.926 39.941 38.000 0.026 0.000 1.288 235 I HN 0.620 nan 8.210 nan 0.000 0.444 236 G N 4.276 113.089 108.800 0.022 0.000 2.320 236 G HA2 0.566 4.525 3.960 -0.002 0.000 0.300 236 G HA3 0.566 4.525 3.960 -0.002 0.000 0.300 236 G C 0.089 175.012 174.900 0.038 0.000 1.126 236 G CA -0.228 44.885 45.100 0.022 0.000 0.896 236 G HN 0.786 nan 8.290 nan 0.000 0.436 237 A N 3.127 125.971 122.820 0.040 0.000 2.573 237 A HA 0.518 4.837 4.320 -0.002 0.000 0.269 237 A C 0.005 177.616 177.584 0.045 0.000 0.901 237 A CA -0.159 51.907 52.037 0.048 0.000 1.066 237 A CB 0.454 19.488 19.000 0.056 0.000 1.221 237 A HN 0.591 nan 8.150 nan 0.000 0.483 238 V N 0.560 120.495 119.914 0.035 0.000 2.567 238 V HA 0.593 4.711 4.120 -0.002 0.000 0.289 238 V C -0.173 175.938 176.094 0.028 0.000 1.049 238 V CA -0.234 62.083 62.300 0.029 0.000 0.969 238 V CB 1.475 33.308 31.823 0.016 0.000 0.995 238 V HN 0.547 nan 8.190 nan 0.000 0.471 239 L N 5.059 126.299 121.223 0.028 0.000 2.455 239 L HA 0.779 5.117 4.340 -0.002 0.000 0.264 239 L C -1.309 175.574 176.870 0.022 0.000 0.968 239 L CA -0.230 54.626 54.840 0.027 0.000 0.827 239 L CB 2.244 44.323 42.059 0.032 0.000 1.317 239 L HN 0.426 nan 8.230 nan 0.000 0.407 240 V N 6.328 126.253 119.914 0.018 0.000 2.623 240 V HA 0.428 4.547 4.120 -0.002 0.000 0.304 240 V C -1.685 174.417 176.094 0.014 0.000 1.054 240 V CA -0.894 61.415 62.300 0.015 0.000 0.882 240 V CB 1.781 33.611 31.823 0.011 0.000 1.002 240 V HN 0.735 nan 8.190 nan 0.000 0.424 241 P HA -0.105 nan 4.420 nan 0.000 0.212 241 P C 1.270 178.573 177.300 0.004 0.000 1.178 241 P CA 1.578 64.685 63.100 0.010 0.000 0.915 241 P CB 0.155 31.861 31.700 0.011 0.000 0.788 242 G N 0.266 109.068 108.800 0.003 0.000 3.318 242 G HA2 0.149 4.108 3.960 -0.002 0.000 0.230 242 G HA3 0.149 4.108 3.960 -0.002 0.000 0.230 242 G C 0.543 175.442 174.900 -0.003 0.000 1.317 242 G CA -0.059 45.040 45.100 -0.002 0.000 1.197 242 G HN 0.533 nan 8.290 nan 0.000 0.514 243 R N -3.255 117.244 120.500 -0.001 0.000 3.698 243 R HA 0.280 4.619 4.340 -0.002 0.000 0.262 243 R C -1.361 174.941 176.300 0.003 0.000 0.894 243 R CA -1.166 54.933 56.100 -0.001 0.000 0.755 243 R CB 0.180 30.480 30.300 0.000 0.000 1.752 243 R HN -0.039 nan 8.270 nan 0.000 0.437 244 R N 0.415 120.917 120.500 0.003 0.000 2.553 244 R HA 0.711 5.050 4.340 -0.002 0.000 0.263 244 R C -0.289 176.015 176.300 0.008 0.000 1.066 244 R CA -0.410 55.693 56.100 0.006 0.000 1.135 244 R CB 0.592 30.895 30.300 0.006 0.000 1.148 244 R HN 0.709 nan 8.270 nan 0.000 0.558 245 A N 2.645 125.471 122.820 0.010 0.000 2.371 245 A HA 0.475 4.794 4.320 -0.002 0.000 0.257 245 A C -1.941 175.647 177.584 0.006 0.000 1.089 245 A CA -1.207 50.836 52.037 0.009 0.000 0.794 245 A CB -0.413 18.594 19.000 0.012 0.000 1.029 245 A HN 0.474 nan 8.150 nan 0.000 0.488 246 P HA 0.222 nan 4.420 nan 0.000 0.275 246 P C -0.807 176.490 177.300 -0.004 0.000 1.227 246 P CA -0.233 62.865 63.100 -0.003 0.000 0.781 246 P CB 0.633 32.327 31.700 -0.010 0.000 0.906 247 I N 3.912 124.480 120.570 -0.003 0.000 2.281 247 I HA 0.113 4.281 4.170 -0.002 0.000 0.293 247 I C 1.516 177.623 176.117 -0.017 0.000 1.085 247 I CA -0.330 60.969 61.300 -0.002 0.000 1.257 247 I CB -0.165 37.840 38.000 0.009 0.000 1.430 247 I HN 0.318 nan 8.210 nan 0.000 0.489 248 L N 5.825 127.029 121.223 -0.031 0.000 2.477 248 L HA 0.165 4.503 4.340 -0.002 0.000 0.220 248 L C 0.304 177.136 176.870 -0.064 0.000 1.106 248 L CA 0.510 55.314 54.840 -0.060 0.000 0.851 248 L CB 0.121 42.129 42.059 -0.085 0.000 0.994 248 L HN 0.253 nan 8.230 nan 0.000 0.462 249 V N 1.536 121.429 119.914 -0.036 0.000 2.340 249 V HA 0.315 4.434 4.120 -0.002 0.000 0.277 249 V C -2.314 173.789 176.094 0.013 0.000 1.017 249 V CA -1.437 60.848 62.300 -0.025 0.000 0.820 249 V CB 1.166 32.972 31.823 -0.028 0.000 1.028 249 V HN -0.062 nan 8.190 nan 0.000 0.436 250 P HA 0.229 nan 4.420 nan 0.000 0.274 250 P C 0.842 178.184 177.300 0.070 0.000 1.237 250 P CA -0.186 62.936 63.100 0.036 0.000 0.793 250 P CB 1.585 33.294 31.700 0.016 0.000 0.977 251 A N 2.338 125.225 122.820 0.113 0.000 2.032 251 A HA -0.213 4.105 4.320 -0.002 0.000 0.221 251 A C 2.195 179.841 177.584 0.104 0.000 1.165 251 A CA 2.451 54.613 52.037 0.208 0.000 0.645 251 A CB -1.748 17.406 19.000 0.256 0.000 0.807 251 A HN 0.675 nan 8.150 nan 0.000 0.453 252 S N -0.475 115.237 115.700 0.020 0.000 2.402 252 S HA -0.045 4.424 4.470 -0.002 0.000 0.229 252 S C 1.889 176.437 174.600 -0.087 0.000 1.021 252 S CA 1.202 59.364 58.200 -0.063 0.000 0.974 252 S CB -0.527 62.650 63.200 -0.038 0.000 0.800 252 S HN 0.487 nan 8.310 nan 0.000 0.484 253 L N 1.150 122.350 121.223 -0.038 0.000 2.072 253 L HA 0.008 4.347 4.340 -0.002 0.000 0.205 253 L C 2.467 179.316 176.870 -0.035 0.000 1.079 253 L CA 0.958 55.772 54.840 -0.042 0.000 0.752 253 L CB -0.368 41.672 42.059 -0.032 0.000 0.906 253 L HN 0.245 nan 8.230 nan 0.000 0.436 254 V N -0.008 119.920 119.914 0.024 0.000 2.392 254 V HA -0.327 3.792 4.120 -0.002 0.000 0.249 254 V C 2.322 178.425 176.094 0.015 0.000 1.059 254 V CA 2.062 64.427 62.300 0.108 0.000 1.051 254 V CB -0.539 31.476 31.823 0.320 0.000 0.658 254 V HN 0.515 nan 8.190 nan 0.000 0.455 255 E N -0.129 119.889 120.200 -0.303 0.000 2.265 255 E HA -0.244 4.104 4.350 -0.002 0.000 0.196 255 E C 2.090 178.518 176.600 -0.287 0.000 0.996 255 E CA 1.016 56.997 56.400 -0.697 0.000 0.832 255 E CB -0.008 29.170 29.700 -0.870 0.000 0.756 255 E HN 0.716 nan 8.360 nan 0.000 0.491 256 Q N -0.497 119.206 119.800 -0.161 0.000 2.403 256 Q HA 0.119 4.458 4.340 -0.002 0.000 0.203 256 Q C 0.275 176.246 176.000 -0.049 0.000 0.932 256 Q CA -0.031 55.715 55.803 -0.094 0.000 0.945 256 Q CB 0.353 29.046 28.738 -0.075 0.000 1.045 256 Q HN 0.301 nan 8.270 nan 0.000 0.511 257 M N 0.666 120.249 119.600 -0.029 0.000 2.228 257 M HA 0.187 4.666 4.480 -0.002 0.000 0.326 257 M C 0.315 176.621 176.300 0.010 0.000 1.122 257 M CA -0.136 55.162 55.300 -0.003 0.000 1.161 257 M CB 0.730 33.337 32.600 0.011 0.000 1.437 257 M HN 0.002 nan 8.290 nan 0.000 0.465 258 R N 0.471 120.977 120.500 0.010 0.000 2.590 258 R HA 0.122 4.461 4.340 -0.002 0.000 0.274 258 R C -0.371 175.947 176.300 0.030 0.000 1.061 258 R CA 0.150 56.260 56.100 0.016 0.000 1.081 258 R CB 0.462 30.769 30.300 0.011 0.000 0.984 258 R HN 0.586 nan 8.270 nan 0.000 0.448 259 T N 1.529 116.104 114.554 0.035 0.000 2.853 259 T HA 0.195 4.544 4.350 -0.002 0.000 0.298 259 T C 1.104 175.827 174.700 0.038 0.000 0.978 259 T CA 1.122 63.251 62.100 0.047 0.000 1.152 259 T CB 0.918 69.815 68.868 0.048 0.000 0.914 259 T HN 0.853 nan 8.240 nan 0.000 0.539 260 G N 2.760 111.585 108.800 0.041 0.000 2.175 260 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.244 260 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.244 260 G C 0.378 175.295 174.900 0.027 0.000 0.982 260 G CA 0.111 45.233 45.100 0.036 0.000 0.641 260 G HN 1.125 nan 8.290 nan 0.000 0.527 261 S N -0.881 114.830 115.700 0.018 0.000 2.632 261 S HA 0.780 5.249 4.470 -0.002 0.000 0.267 261 S C 0.312 174.898 174.600 -0.024 0.000 1.276 261 S CA 0.152 58.353 58.200 0.001 0.000 0.998 261 S CB 2.307 65.505 63.200 -0.003 0.000 0.953 261 S HN 1.918 nan 8.310 nan 0.000 0.547 262 V N 1.262 121.153 119.914 -0.039 0.000 2.823 262 V HA 0.748 4.866 4.120 -0.002 0.000 0.312 262 V C -1.127 174.893 176.094 -0.124 0.000 1.072 262 V CA -1.092 61.160 62.300 -0.080 0.000 0.937 262 V CB 1.302 33.118 31.823 -0.012 0.000 1.013 262 V HN 0.971 nan 8.190 nan 0.000 0.430 263 I N 5.211 125.645 120.570 -0.226 0.000 2.436 263 I HA 0.577 4.746 4.170 -0.002 0.000 0.289 263 I C -0.924 175.109 176.117 -0.140 0.000 1.010 263 I CA -0.930 60.238 61.300 -0.219 0.000 1.098 263 I CB 2.170 39.936 38.000 -0.390 0.000 1.266 263 I HN 0.443 nan 8.210 nan 0.000 0.434 264 V N 4.628 124.519 119.914 -0.040 0.000 2.376 264 V HA 0.288 4.406 4.120 -0.002 0.000 0.287 264 V C -0.737 175.393 176.094 0.060 0.000 1.015 264 V CA -0.472 61.866 62.300 0.063 0.000 0.834 264 V CB 1.707 33.582 31.823 0.086 0.000 1.001 264 V HN 0.618 nan 8.190 nan 0.000 0.428 265 D N 3.897 124.336 120.400 0.065 0.000 2.454 265 D HA 0.303 4.941 4.640 -0.002 0.000 0.225 265 D C 0.785 177.131 176.300 0.075 0.000 1.081 265 D CA -0.211 53.818 54.000 0.049 0.000 0.864 265 D CB 2.092 42.907 40.800 0.025 0.000 1.040 265 D HN 0.243 nan 8.370 nan 0.000 0.517 266 V N 3.152 123.117 119.914 0.085 0.000 2.759 266 V HA -0.100 4.019 4.120 -0.002 0.000 0.256 266 V C 2.064 178.196 176.094 0.063 0.000 1.080 266 V CA 1.523 63.880 62.300 0.094 0.000 1.101 266 V CB -0.544 31.336 31.823 0.094 0.000 0.698 266 V HN 0.659 nan 8.190 nan 0.000 0.477 267 A N 0.420 123.269 122.820 0.048 0.000 2.281 267 A HA 0.162 4.481 4.320 -0.002 0.000 0.231 267 A C 2.006 179.607 177.584 0.028 0.000 1.317 267 A CA 0.702 52.761 52.037 0.036 0.000 0.959 267 A CB -0.771 18.247 19.000 0.031 0.000 0.900 267 A HN 0.450 nan 8.150 nan 0.000 0.497 268 V N -1.737 118.193 119.914 0.025 0.000 2.380 268 V HA -0.202 3.917 4.120 -0.002 0.000 0.251 268 V C 0.689 176.786 176.094 0.006 0.000 1.063 268 V CA 1.844 64.152 62.300 0.013 0.000 1.055 268 V CB -0.820 31.000 31.823 -0.004 0.000 0.657 268 V HN 0.535 nan 8.190 nan 0.000 0.455 269 D N 0.011 120.411 120.400 0.001 0.000 2.467 269 D HA 0.507 5.146 4.640 -0.002 0.000 0.220 269 D C 0.481 176.786 176.300 0.009 0.000 1.103 269 D CA 0.124 54.122 54.000 -0.004 0.000 0.886 269 D CB 0.713 41.497 40.800 -0.028 0.000 1.025 269 D HN 0.455 nan 8.370 nan 0.000 0.514 270 Q N 2.082 121.888 119.800 0.011 0.000 6.029 270 Q HA -0.047 4.292 4.340 -0.002 0.000 0.297 270 Q C 0.828 176.836 176.000 0.014 0.000 0.846 270 Q CA 0.690 56.501 55.803 0.013 0.000 0.944 270 Q CB -0.894 27.855 28.738 0.018 0.000 0.493 270 Q HN 0.641 nan 8.270 nan 0.000 1.010 271 G N -0.282 108.528 108.800 0.015 0.000 2.604 271 G HA2 0.141 4.099 3.960 -0.002 0.000 0.205 271 G HA3 0.141 4.099 3.960 -0.002 0.000 0.205 271 G C 0.702 175.618 174.900 0.028 0.000 1.186 271 G CA 0.437 45.549 45.100 0.020 0.000 0.753 271 G HN 1.500 nan 8.290 nan 0.000 0.526 272 G N -2.005 106.810 108.800 0.025 0.000 2.570 272 G HA2 0.316 4.275 3.960 -0.002 0.000 0.686 272 G HA3 0.316 4.275 3.960 -0.002 0.000 0.686 272 G C 0.767 175.680 174.900 0.022 0.000 1.257 272 G CA 0.688 45.804 45.100 0.027 0.000 0.846 272 G HN 2.060 nan 8.290 nan 0.000 0.627 273 C N -0.965 118.345 119.300 0.017 0.000 3.038 273 C HA 0.640 5.099 4.460 -0.002 0.000 0.279 273 C C 0.813 175.807 174.990 0.008 0.000 1.276 273 C CA -0.306 58.716 59.018 0.006 0.000 1.697 273 C CB -1.015 26.722 27.740 -0.006 0.000 2.032 273 C HN 0.855 nan 8.230 nan 0.000 0.636 274 V N 1.934 121.863 119.914 0.024 0.000 2.384 274 V HA 0.249 4.368 4.120 -0.002 0.000 0.287 274 V C 1.271 177.408 176.094 0.071 0.000 1.020 274 V CA 0.118 62.443 62.300 0.041 0.000 0.850 274 V CB 1.428 33.274 31.823 0.038 0.000 0.987 274 V HN 0.469 nan 8.190 nan 0.000 0.436 275 E N 3.528 123.773 120.200 0.076 0.000 2.058 275 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 275 E C 1.809 178.474 176.600 0.108 0.000 0.997 275 E CA 2.158 58.608 56.400 0.083 0.000 0.801 275 E CB 0.094 29.843 29.700 0.080 0.000 0.746 275 E HN 0.911 nan 8.360 nan 0.000 0.450 276 T N -1.212 113.433 114.554 0.152 0.000 3.148 276 T HA 0.078 4.426 4.350 -0.002 0.000 0.253 276 T C 0.479 175.286 174.700 0.179 0.000 1.134 276 T CA -0.272 61.914 62.100 0.144 0.000 1.051 276 T CB 0.040 69.001 68.868 0.154 0.000 0.959 276 T HN -0.001 nan 8.240 nan 0.000 0.525 277 L N 3.361 124.710 121.223 0.209 0.000 2.312 277 L HA 0.525 4.864 4.340 -0.002 0.000 0.281 277 L C -0.307 176.652 176.870 0.147 0.000 1.070 277 L CA -0.444 54.520 54.840 0.208 0.000 0.805 277 L CB 0.805 42.951 42.059 0.144 0.000 1.174 277 L HN 0.571 nan 8.230 nan 0.000 0.434 278 H N 2.181 121.359 119.070 0.181 0.000 2.985 278 H HA 0.729 5.284 4.556 -0.002 0.000 0.360 278 H C -2.820 172.527 175.328 0.032 0.000 1.221 278 H CA -2.644 53.421 56.048 0.029 0.000 1.121 278 H CB 0.448 30.155 29.762 -0.093 0.000 1.854 278 H HN 0.310 nan 8.280 nan 0.000 0.551 279 P HA 0.157 nan 4.420 nan 0.000 0.269 279 P C -0.382 176.958 177.300 0.066 0.000 1.209 279 P CA 0.032 63.153 63.100 0.035 0.000 0.776 279 P CB 0.709 32.413 31.700 0.006 0.000 0.876 280 T N -1.562 112.946 114.554 -0.077 0.000 2.926 280 T HA 0.543 4.891 4.350 -0.002 0.000 0.289 280 T C 0.260 174.873 174.700 -0.145 0.000 1.054 280 T CA -0.724 61.325 62.100 -0.085 0.000 1.015 280 T CB 1.279 70.051 68.868 -0.159 0.000 1.167 280 T HN 0.197 nan 8.240 nan 0.000 0.526 281 S N -1.450 114.190 115.700 -0.101 0.000 2.546 281 S HA 0.278 4.747 4.470 -0.002 0.000 0.265 281 S C 0.465 174.992 174.600 -0.120 0.000 1.190 281 S CA -0.312 57.846 58.200 -0.071 0.000 1.014 281 S CB 0.196 63.392 63.200 -0.007 0.000 1.087 281 S HN 0.841 nan 8.310 nan 0.000 0.525 282 H N -0.499 118.560 119.070 -0.019 0.000 2.800 282 H HA 0.223 4.777 4.556 -0.003 0.000 0.257 282 H C 1.648 176.996 175.328 0.033 0.000 0.967 282 H CA 0.769 56.821 56.048 0.007 0.000 1.192 282 H CB -0.232 29.548 29.762 0.030 0.000 1.441 282 H HN 0.557 nan 8.280 nan 0.000 0.461 283 T N 0.313 114.959 114.554 0.153 0.000 3.215 283 T HA -0.018 4.331 4.350 -0.002 0.000 0.254 283 T C 0.439 175.186 174.700 0.078 0.000 1.149 283 T CA 0.495 62.656 62.100 0.102 0.000 1.042 283 T CB -0.063 68.847 68.868 0.070 0.000 0.966 283 T HN 0.362 nan 8.240 nan 0.000 0.534 284 Q N 0.220 120.059 119.800 0.065 0.000 4.091 284 Q HA 0.179 4.517 4.340 -0.002 0.000 0.152 284 Q C -2.712 173.281 176.000 -0.012 0.000 0.856 284 Q CA -0.912 54.916 55.803 0.041 0.000 0.802 284 Q CB 1.164 29.923 28.738 0.035 0.000 1.506 284 Q HN 0.127 nan 8.270 nan 0.000 0.468 285 P HA -0.039 nan 4.420 nan 0.000 0.229 285 P C 0.295 177.439 177.300 -0.260 0.000 1.160 285 P CA 1.140 64.126 63.100 -0.190 0.000 0.777 285 P CB 0.255 31.934 31.700 -0.036 0.000 0.814 286 T N -2.974 111.482 114.554 -0.162 0.000 2.865 286 T HA 0.659 5.008 4.350 -0.002 0.000 0.294 286 T C -1.114 173.574 174.700 -0.020 0.000 1.119 286 T CA -0.827 61.138 62.100 -0.225 0.000 1.007 286 T CB 1.917 70.519 68.868 -0.443 0.000 1.225 286 T HN 0.138 nan 8.240 nan 0.000 0.515 287 Y N -1.891 118.330 120.300 -0.131 0.000 2.670 287 Y HA 0.806 5.355 4.550 -0.001 0.000 0.334 287 Y C -1.226 174.628 175.900 -0.076 0.000 1.185 287 Y CA -1.279 56.758 58.100 -0.106 0.000 1.053 287 Y CB 1.108 39.486 38.460 -0.137 0.000 1.298 287 Y HN 0.744 nan 8.280 nan 0.000 0.459 288 E N 1.181 121.411 120.200 0.050 0.000 2.212 288 E HA 0.688 5.037 4.350 -0.002 0.000 0.268 288 E C -1.580 174.989 176.600 -0.051 0.000 0.902 288 E CA -1.314 55.083 56.400 -0.005 0.000 0.779 288 E CB 3.091 32.805 29.700 0.022 0.000 1.172 288 E HN 0.487 nan 8.360 nan 0.000 0.409 289 V N 3.534 123.369 119.914 -0.132 0.000 2.567 289 V HA 0.207 4.326 4.120 -0.002 0.000 0.298 289 V C -0.403 175.550 176.094 -0.236 0.000 1.047 289 V CA -0.658 61.413 62.300 -0.382 0.000 0.880 289 V CB 0.197 31.655 31.823 -0.608 0.000 1.009 289 V HN 0.880 nan 8.190 nan 0.000 0.429 290 F N 2.908 122.890 119.950 0.053 0.000 2.988 290 F HA -0.232 4.293 4.527 -0.003 0.000 0.287 290 F C 1.655 177.482 175.800 0.046 0.000 0.781 290 F CA 0.765 58.793 58.000 0.048 0.000 1.221 290 F CB -1.528 37.503 39.000 0.052 0.000 1.392 290 F HN 1.002 nan 8.300 nan 0.000 0.425 291 G N -0.670 108.225 108.800 0.159 0.000 2.159 291 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.256 291 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.256 291 G C -0.180 174.780 174.900 0.100 0.000 0.977 291 G CA -0.046 45.120 45.100 0.110 0.000 0.652 291 G HN 0.659 nan 8.290 nan 0.000 0.531 292 V N 1.289 121.284 119.914 0.134 0.000 2.398 292 V HA 0.546 4.665 4.120 -0.002 0.000 0.286 292 V C 0.850 176.992 176.094 0.080 0.000 1.026 292 V CA -0.836 61.520 62.300 0.094 0.000 0.868 292 V CB 1.839 33.737 31.823 0.125 0.000 0.982 292 V HN 0.264 nan 8.190 nan 0.000 0.443 293 V N 5.117 125.014 119.914 -0.027 0.000 2.508 293 V HA 0.249 4.368 4.120 -0.002 0.000 0.281 293 V C -0.216 175.718 176.094 -0.267 0.000 1.041 293 V CA -0.295 61.949 62.300 -0.095 0.000 1.016 293 V CB 0.356 32.128 31.823 -0.085 0.000 0.984 293 V HN 0.845 nan 8.190 nan 0.000 0.478 294 H N 3.465 122.197 119.070 -0.563 0.000 2.466 294 H HA 0.531 5.086 4.556 -0.001 0.000 0.338 294 H C -1.068 173.884 175.328 -0.626 0.000 1.091 294 H CA -0.508 55.115 56.048 -0.707 0.000 1.207 294 H CB 1.244 30.164 29.762 -1.404 0.000 1.466 294 H HN 0.662 nan 8.280 nan 0.000 0.493 295 Y N 1.636 121.682 120.300 -0.424 0.000 2.326 295 Y HA 0.487 5.037 4.550 -0.001 0.000 0.331 295 Y C 0.270 176.045 175.900 -0.208 0.000 0.962 295 Y CA -0.559 57.321 58.100 -0.366 0.000 1.167 295 Y CB 1.323 39.558 38.460 -0.376 0.000 1.148 295 Y HN 0.807 nan 8.280 nan 0.000 0.463 296 G N 4.564 113.062 108.800 -0.503 0.000 3.979 296 G HA2 0.216 4.175 3.960 -0.002 0.000 0.287 296 G HA3 0.216 4.175 3.960 -0.002 0.000 0.287 296 G C -0.981 173.674 174.900 -0.408 0.000 1.011 296 G CA -0.173 44.742 45.100 -0.309 0.000 0.818 296 G HN 0.474 nan 8.290 nan 0.000 0.470 297 V N 2.384 121.805 119.914 -0.820 0.000 2.529 297 V HA 0.206 4.325 4.120 -0.002 0.000 0.292 297 V C -1.597 174.314 176.094 -0.305 0.000 1.028 297 V CA -0.669 61.248 62.300 -0.638 0.000 1.074 297 V CB 1.147 32.401 31.823 -0.947 0.000 0.958 297 V HN 0.161 nan 8.190 nan 0.000 0.481 298 P HA 0.378 nan 4.420 nan 0.000 0.301 298 P C -0.357 176.949 177.300 0.010 0.000 1.309 298 P CA -1.124 61.946 63.100 -0.050 0.000 0.782 298 P CB 0.230 31.893 31.700 -0.061 0.000 1.282 299 N N -1.135 117.581 118.700 0.027 0.000 2.688 299 N HA -0.205 4.533 4.740 -0.002 0.000 0.258 299 N C 0.742 176.343 175.510 0.151 0.000 1.016 299 N CA -0.023 53.065 53.050 0.062 0.000 0.747 299 N CB -1.125 37.390 38.487 0.046 0.000 0.895 299 N HN 0.401 nan 8.380 nan 0.000 0.543 300 M N -0.208 119.511 119.600 0.199 0.000 2.108 300 M HA -0.137 4.341 4.480 -0.002 0.000 0.261 300 M C -0.800 175.685 176.300 0.308 0.000 1.066 300 M CA 1.834 57.341 55.300 0.345 0.000 1.107 300 M CB -0.838 32.009 32.600 0.412 0.000 1.356 300 M HN 0.179 nan 8.290 nan 0.000 0.406 301 P HA -0.105 nan 4.420 nan 0.000 0.224 301 P C 1.157 178.578 177.300 0.202 0.000 1.142 301 P CA 1.476 64.680 63.100 0.173 0.000 0.778 301 P CB -0.445 31.331 31.700 0.127 0.000 0.764 302 G N -0.065 108.874 108.800 0.232 0.000 2.559 302 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.216 302 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.216 302 G C 1.478 176.565 174.900 0.311 0.000 1.126 302 G CA 0.609 45.865 45.100 0.262 0.000 0.778 302 G HN 0.332 nan 8.290 nan 0.000 0.543 303 A N 0.162 123.172 122.820 0.317 0.000 2.067 303 A HA 0.288 4.607 4.320 -0.002 0.000 0.217 303 A C 1.476 179.179 177.584 0.200 0.000 1.156 303 A CA 1.337 53.555 52.037 0.302 0.000 0.683 303 A CB -0.077 19.189 19.000 0.443 0.000 0.808 303 A HN 0.858 nan 8.150 nan 0.000 0.455 304 V N -3.619 116.407 119.914 0.186 0.000 2.361 304 V HA 0.317 4.435 4.120 -0.002 0.000 0.252 304 V C -1.993 174.205 176.094 0.173 0.000 0.986 304 V CA -1.288 61.104 62.300 0.155 0.000 1.033 304 V CB 0.666 32.569 31.823 0.133 0.000 1.282 304 V HN 0.137 nan 8.190 nan 0.000 0.514 305 P HA -0.159 nan 4.420 nan 0.000 0.218 305 P C 1.421 178.814 177.300 0.154 0.000 1.148 305 P CA 1.441 64.652 63.100 0.185 0.000 0.822 305 P CB 0.279 32.111 31.700 0.220 0.000 0.784 306 W N 1.294 122.574 121.300 -0.034 0.000 2.378 306 W HA -0.129 4.528 4.660 -0.005 0.000 0.313 306 W C 2.224 178.763 176.519 0.033 0.000 1.197 306 W CA 2.467 59.756 57.345 -0.093 0.000 1.304 306 W CB -1.084 28.275 29.460 -0.168 0.000 1.148 306 W HN -0.155 nan 8.180 nan 0.000 0.494 307 T N 0.670 115.345 114.554 0.202 0.000 2.708 307 T HA -0.191 4.158 4.350 -0.002 0.000 0.266 307 T C 1.927 176.602 174.700 -0.042 0.000 1.037 307 T CA 2.080 64.195 62.100 0.024 0.000 1.146 307 T CB -1.006 67.970 68.868 0.180 0.000 0.865 307 T HN 0.248 nan 8.240 nan 0.000 0.435 308 A N 1.242 124.089 122.820 0.044 0.000 1.933 308 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 308 A C 2.543 180.148 177.584 0.036 0.000 1.175 308 A CA 2.013 54.083 52.037 0.055 0.000 0.628 308 A CB -1.224 17.841 19.000 0.108 0.000 0.814 308 A HN 0.472 nan 8.150 nan 0.000 0.444 309 T N 0.126 114.703 114.554 0.039 0.000 2.708 309 T HA -0.189 4.160 4.350 -0.002 0.000 0.266 309 T C 2.073 176.758 174.700 -0.024 0.000 1.037 309 T CA 1.815 63.952 62.100 0.061 0.000 1.146 309 T CB -0.272 68.712 68.868 0.193 0.000 0.865 309 T HN 0.646 nan 8.240 nan 0.000 0.435 310 Q N 0.529 120.260 119.800 -0.116 0.000 2.079 310 Q HA 0.026 4.364 4.340 -0.002 0.000 0.200 310 Q C 2.743 178.673 176.000 -0.116 0.000 0.974 310 Q CA 1.296 57.000 55.803 -0.165 0.000 0.840 310 Q CB -0.312 28.241 28.738 -0.307 0.000 0.898 310 Q HN 0.544 nan 8.270 nan 0.000 0.430 311 A N 0.906 123.672 122.820 -0.089 0.000 1.933 311 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 311 A C 2.047 179.599 177.584 -0.053 0.000 1.175 311 A CA 1.218 53.224 52.037 -0.053 0.000 0.628 311 A CB -0.551 18.438 19.000 -0.019 0.000 0.814 311 A HN 0.353 nan 8.150 nan 0.000 0.444 312 L N 0.381 121.570 121.223 -0.057 0.000 2.027 312 L HA -0.113 4.226 4.340 -0.002 0.000 0.206 312 L C 1.953 178.729 176.870 -0.156 0.000 1.074 312 L CA 2.119 56.893 54.840 -0.109 0.000 0.745 312 L CB -0.750 41.249 42.059 -0.100 0.000 0.898 312 L HN 0.415 nan 8.230 nan 0.000 0.433 313 N N -0.083 118.545 118.700 -0.121 0.000 2.149 313 N HA -0.205 4.534 4.740 -0.002 0.000 0.188 313 N C 1.345 176.802 175.510 -0.090 0.000 1.019 313 N CA 1.388 54.372 53.050 -0.111 0.000 0.857 313 N CB -0.197 38.232 38.487 -0.096 0.000 0.997 313 N HN 0.469 nan 8.380 nan 0.000 0.426 314 N N 0.521 119.172 118.700 -0.081 0.000 2.205 314 N HA -0.063 4.676 4.740 -0.002 0.000 0.186 314 N C 1.586 177.066 175.510 -0.050 0.000 1.015 314 N CA 0.882 53.894 53.050 -0.063 0.000 0.862 314 N CB -0.241 38.213 38.487 -0.055 0.000 0.986 314 N HN 0.102 nan 8.380 nan 0.000 0.429 315 S N -0.729 114.940 115.700 -0.052 0.000 2.441 315 S HA -0.026 4.442 4.470 -0.002 0.000 0.224 315 S C 2.067 176.688 174.600 0.035 0.000 1.043 315 S CA 1.137 59.329 58.200 -0.013 0.000 0.948 315 S CB -0.120 63.069 63.200 -0.017 0.000 0.810 315 S HN 0.637 nan 8.310 nan 0.000 0.504 316 T N 1.055 115.575 114.554 -0.057 0.000 2.942 316 T HA 0.147 4.496 4.350 -0.002 0.000 0.265 316 T C 1.789 176.573 174.700 0.141 0.000 1.062 316 T CA 0.302 62.410 62.100 0.013 0.000 1.139 316 T CB -0.601 68.078 68.868 -0.315 0.000 0.883 316 T HN 0.166 nan 8.240 nan 0.000 0.468 317 L N 1.875 123.114 121.223 0.026 0.000 2.010 317 L HA -0.102 4.236 4.340 -0.002 0.000 0.219 317 L C -0.414 176.457 176.870 0.001 0.000 1.077 317 L CA 2.468 57.318 54.840 0.016 0.000 0.773 317 L CB -1.338 40.704 42.059 -0.028 0.000 0.892 317 L HN 0.274 nan 8.230 nan 0.000 0.436 318 P HA -0.188 nan 4.420 nan 0.000 0.220 318 P C 1.157 178.330 177.300 -0.212 0.000 1.148 318 P CA 1.603 64.585 63.100 -0.198 0.000 0.803 318 P CB -0.142 31.354 31.700 -0.340 0.000 0.782 319 Y N -0.707 119.636 120.300 0.072 0.000 2.286 319 Y HA -0.097 4.451 4.550 -0.003 0.000 0.293 319 Y C 2.544 178.484 175.900 0.067 0.000 1.124 319 Y CA 0.395 58.547 58.100 0.086 0.000 1.178 319 Y CB -0.974 37.624 38.460 0.230 0.000 1.010 319 Y HN -0.283 nan 8.280 nan 0.000 0.536 320 V N -1.019 119.074 119.914 0.299 0.000 2.343 320 V HA -0.265 3.853 4.120 -0.002 0.000 0.247 320 V C 2.143 178.247 176.094 0.017 0.000 1.051 320 V CA 1.536 63.948 62.300 0.187 0.000 1.036 320 V CB -0.771 31.162 31.823 0.182 0.000 0.654 320 V HN 0.221 nan 8.190 nan 0.000 0.451 321 V N -0.459 119.456 119.914 0.001 0.000 2.295 321 V HA -0.280 3.838 4.120 -0.002 0.000 0.246 321 V C 2.465 178.535 176.094 -0.039 0.000 1.049 321 V CA 2.119 64.397 62.300 -0.037 0.000 1.024 321 V CB -0.613 31.205 31.823 -0.007 0.000 0.648 321 V HN 0.502 nan 8.190 nan 0.000 0.447 322 K N -0.469 119.916 120.400 -0.026 0.000 2.063 322 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 322 K C 2.070 178.647 176.600 -0.038 0.000 1.048 322 K CA 1.487 57.762 56.287 -0.020 0.000 0.928 322 K CB -0.257 32.240 32.500 -0.005 0.000 0.713 322 K HN 0.358 nan 8.250 nan 0.000 0.442 323 L N -0.160 121.023 121.223 -0.067 0.000 2.056 323 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 323 L C 2.468 179.273 176.870 -0.108 0.000 1.078 323 L CA 1.042 55.818 54.840 -0.107 0.000 0.749 323 L CB -0.428 41.527 42.059 -0.174 0.000 0.901 323 L HN 0.212 nan 8.230 nan 0.000 0.433 324 A N 0.027 122.743 122.820 -0.174 0.000 1.969 324 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 324 A C 2.009 179.542 177.584 -0.086 0.000 1.169 324 A CA 1.729 53.579 52.037 -0.311 0.000 0.635 324 A CB -0.428 18.061 19.000 -0.852 0.000 0.810 324 A HN 0.410 nan 8.150 nan 0.000 0.445 325 N N -0.072 118.634 118.700 0.010 0.000 2.132 325 N HA -0.081 4.658 4.740 -0.002 0.000 0.187 325 N C 1.643 177.191 175.510 0.063 0.000 1.038 325 N CA 1.592 54.720 53.050 0.131 0.000 0.846 325 N CB -0.407 38.140 38.487 0.101 0.000 1.012 325 N HN 0.664 nan 8.380 nan 0.000 0.429 326 Q N 0.018 119.829 119.800 0.018 0.000 2.319 326 Q HA 0.299 4.638 4.340 -0.002 0.000 0.202 326 Q C 1.030 177.023 176.000 -0.011 0.000 0.896 326 Q CA 0.165 55.970 55.803 0.004 0.000 0.942 326 Q CB 0.697 29.433 28.738 -0.004 0.000 1.083 326 Q HN 0.302 nan 8.270 nan 0.000 0.510 327 G N 2.019 110.806 108.800 -0.022 0.000 2.634 327 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.309 327 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.309 327 G C 0.566 175.435 174.900 -0.051 0.000 1.265 327 G CA 0.437 45.515 45.100 -0.037 0.000 0.998 327 G HN 0.331 nan 8.290 nan 0.000 0.551 328 L N 0.891 122.087 121.223 -0.044 0.000 2.265 328 L HA 0.057 4.396 4.340 -0.002 0.000 0.215 328 L C 2.804 179.649 176.870 -0.043 0.000 1.117 328 L CA 2.179 56.988 54.840 -0.051 0.000 0.782 328 L CB -0.205 41.829 42.059 -0.041 0.000 0.914 328 L HN 0.653 nan 8.230 nan 0.000 0.441 329 K N -0.375 120.007 120.400 -0.030 0.000 2.365 329 K HA -0.113 4.206 4.320 -0.002 0.000 0.199 329 K C 1.931 178.517 176.600 -0.024 0.000 1.045 329 K CA 0.810 57.083 56.287 -0.023 0.000 0.962 329 K CB 0.047 32.539 32.500 -0.013 0.000 0.759 329 K HN 0.359 nan 8.250 nan 0.000 0.469 330 A N 1.173 123.974 122.820 -0.031 0.000 1.933 330 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 330 A C 1.913 179.480 177.584 -0.028 0.000 1.175 330 A CA 1.158 53.179 52.037 -0.027 0.000 0.628 330 A CB -0.476 18.502 19.000 -0.037 0.000 0.814 330 A HN 0.322 nan 8.150 nan 0.000 0.444 331 L N -0.887 120.306 121.223 -0.049 0.000 2.362 331 L HA -0.137 4.202 4.340 -0.002 0.000 0.219 331 L C 1.957 178.808 176.870 -0.032 0.000 1.134 331 L CA 1.310 56.119 54.840 -0.053 0.000 0.807 331 L CB -0.393 41.623 42.059 -0.072 0.000 0.927 331 L HN 0.372 nan 8.230 nan 0.000 0.447 332 E N -1.201 118.985 120.200 -0.024 0.000 2.474 332 E HA -0.055 4.293 4.350 -0.002 0.000 0.194 332 E C 1.922 178.518 176.600 -0.007 0.000 1.041 332 E CA 0.937 57.328 56.400 -0.015 0.000 0.874 332 E CB 0.217 29.908 29.700 -0.014 0.000 0.914 332 E HN 0.497 nan 8.360 nan 0.000 0.498 333 T N -2.659 111.892 114.554 -0.005 0.000 3.018 333 T HA 0.037 4.386 4.350 -0.002 0.000 0.246 333 T C 0.680 175.387 174.700 0.012 0.000 1.026 333 T CA -0.188 61.913 62.100 0.002 0.000 1.081 333 T CB 0.266 69.135 68.868 0.001 0.000 0.970 333 T HN -0.169 nan 8.240 nan 0.000 0.475 334 D N 1.339 121.750 120.400 0.018 0.000 2.392 334 D HA 0.308 4.947 4.640 -0.002 0.000 0.228 334 D C -0.260 176.055 176.300 0.026 0.000 1.074 334 D CA -0.264 53.762 54.000 0.043 0.000 0.838 334 D CB 1.688 42.542 40.800 0.091 0.000 1.067 334 D HN -0.016 nan 8.370 nan 0.000 0.511 335 D N 2.357 122.774 120.400 0.029 0.000 2.144 335 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 335 D C 1.835 178.140 176.300 0.008 0.000 0.978 335 D CA 0.914 54.923 54.000 0.015 0.000 0.833 335 D CB 0.218 41.030 40.800 0.020 0.000 0.961 335 D HN 0.510 nan 8.370 nan 0.000 0.470 336 A N 0.291 123.130 122.820 0.032 0.000 1.898 336 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 336 A C 2.228 179.767 177.584 -0.075 0.000 1.181 336 A CA 0.708 52.747 52.037 0.004 0.000 0.620 336 A CB -0.660 18.378 19.000 0.064 0.000 0.819 336 A HN 0.213 nan 8.150 nan 0.000 0.442 337 L N -0.800 120.384 121.223 -0.065 0.000 2.056 337 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 337 L C 3.074 179.869 176.870 -0.126 0.000 1.078 337 L CA 1.217 55.977 54.840 -0.134 0.000 0.749 337 L CB -0.556 41.462 42.059 -0.069 0.000 0.901 337 L HN 0.467 nan 8.230 nan 0.000 0.433 338 A N -0.368 122.403 122.820 -0.082 0.000 1.978 338 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 338 A C 2.193 179.706 177.584 -0.119 0.000 1.170 338 A CA 1.487 53.473 52.037 -0.085 0.000 0.636 338 A CB -0.291 18.680 19.000 -0.048 0.000 0.810 338 A HN 0.302 nan 8.150 nan 0.000 0.448 339 K N -0.893 119.442 120.400 -0.108 0.000 2.296 339 K HA -0.026 4.293 4.320 -0.002 0.000 0.200 339 K C 1.915 178.362 176.600 -0.255 0.000 1.048 339 K CA 0.867 57.074 56.287 -0.133 0.000 0.966 339 K CB -0.253 32.229 32.500 -0.029 0.000 0.754 339 K HN 0.478 nan 8.250 nan 0.000 0.466 340 G N 1.304 109.990 108.800 -0.191 0.000 2.572 340 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.216 340 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.216 340 G C 0.543 175.310 174.900 -0.220 0.000 1.133 340 G CA -0.241 44.764 45.100 -0.157 0.000 0.791 340 G HN 0.125 nan 8.290 nan 0.000 0.538 341 L N 1.464 122.535 121.223 -0.253 0.000 2.534 341 L HA 0.247 4.586 4.340 -0.002 0.000 0.271 341 L C 0.689 177.411 176.870 -0.247 0.000 1.178 341 L CA 0.156 54.872 54.840 -0.207 0.000 0.907 341 L CB 0.632 42.594 42.059 -0.160 0.000 1.164 341 L HN -0.064 nan 8.230 nan 0.000 0.482 342 N N 2.789 121.420 118.700 -0.115 0.000 2.606 342 N HA 0.241 4.980 4.740 -0.002 0.000 0.208 342 N C -0.918 174.604 175.510 0.020 0.000 1.046 342 N CA 0.291 53.331 53.050 -0.016 0.000 0.891 342 N CB 0.618 39.136 38.487 0.051 0.000 1.344 342 N HN 0.355 nan 8.380 nan 0.000 0.437 343 V N 0.685 120.595 119.914 -0.007 0.000 2.841 343 V HA 0.522 4.641 4.120 -0.002 0.000 0.310 343 V C -1.062 175.007 176.094 -0.040 0.000 1.090 343 V CA -0.727 61.567 62.300 -0.009 0.000 0.930 343 V CB 2.389 34.207 31.823 -0.008 0.000 1.014 343 V HN 0.085 nan 8.190 nan 0.000 0.425 344 Q N 2.801 122.574 119.800 -0.045 0.000 2.313 344 Q HA 0.573 4.912 4.340 -0.002 0.000 0.260 344 Q C -0.202 175.753 176.000 -0.075 0.000 0.972 344 Q CA 0.007 55.771 55.803 -0.066 0.000 0.886 344 Q CB 1.933 30.641 28.738 -0.049 0.000 1.373 344 Q HN 1.728 nan 8.270 nan 0.000 0.416 345 A N 3.731 126.463 122.820 -0.147 0.000 2.560 345 A HA -0.257 4.062 4.320 -0.002 0.000 0.299 345 A C 0.027 177.569 177.584 -0.071 0.000 1.484 345 A CA 1.954 53.892 52.037 -0.166 0.000 0.749 345 A CB -2.409 16.589 19.000 -0.003 0.000 1.072 345 A HN 1.304 nan 8.150 nan 0.000 0.426 346 H N -3.103 115.959 119.070 -0.013 0.000 3.641 346 H HA -0.191 4.364 4.556 -0.002 0.000 0.193 346 H C 0.574 175.898 175.328 -0.006 0.000 1.013 346 H CA 1.826 57.866 56.048 -0.014 0.000 1.212 346 H CB -0.993 28.760 29.762 -0.016 0.000 1.089 346 H HN 0.933 nan 8.280 nan 0.000 0.339 347 R N 0.589 121.134 120.500 0.076 0.000 2.532 347 R HA 0.483 4.821 4.340 -0.002 0.000 0.295 347 R C -0.651 175.676 176.300 0.045 0.000 0.968 347 R CA -1.223 54.913 56.100 0.060 0.000 0.916 347 R CB 1.824 32.154 30.300 0.050 0.000 1.124 347 R HN -0.038 nan 8.270 nan 0.000 0.463 348 L N 3.900 125.159 121.223 0.060 0.000 2.283 348 L HA 0.128 4.466 4.340 -0.002 0.000 0.287 348 L C 0.363 177.277 176.870 0.073 0.000 1.073 348 L CA 0.318 55.205 54.840 0.077 0.000 0.822 348 L CB 1.410 43.533 42.059 0.108 0.000 1.186 348 L HN 0.581 nan 8.230 nan 0.000 0.436 349 V N 3.233 123.188 119.914 0.068 0.000 3.125 349 V HA 0.039 4.158 4.120 -0.002 0.000 0.249 349 V C 1.008 177.171 176.094 0.115 0.000 1.113 349 V CA 0.105 62.441 62.300 0.060 0.000 1.106 349 V CB -0.879 30.953 31.823 0.014 0.000 0.768 349 V HN 0.734 nan 8.190 nan 0.000 0.468 350 H N 3.203 122.281 119.070 0.012 0.000 3.017 350 H HA 0.095 4.650 4.556 -0.003 0.000 0.276 350 H C -1.263 174.065 175.328 -0.001 0.000 1.062 350 H CA -1.891 54.159 56.048 0.004 0.000 1.486 350 H CB 1.531 31.294 29.762 0.002 0.000 1.507 350 H HN 0.111 nan 8.280 nan 0.000 0.508 351 P HA -0.258 nan 4.420 nan 0.000 0.217 351 P C 1.095 178.334 177.300 -0.103 0.000 1.151 351 P CA 1.634 64.740 63.100 0.010 0.000 0.849 351 P CB 0.189 31.906 31.700 0.028 0.000 0.787 352 A N -0.498 122.155 122.820 -0.279 0.000 1.929 352 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 352 A C 2.339 179.781 177.584 -0.238 0.000 1.176 352 A CA 1.647 53.510 52.037 -0.291 0.000 0.628 352 A CB -1.431 17.310 19.000 -0.432 0.000 0.816 352 A HN 0.101 nan 8.150 nan 0.000 0.444 353 V N -0.278 119.511 119.914 -0.208 0.000 2.719 353 V HA -0.219 3.899 4.120 -0.002 0.000 0.252 353 V C 2.437 178.447 176.094 -0.139 0.000 1.065 353 V CA 1.750 63.944 62.300 -0.176 0.000 1.086 353 V CB -0.879 30.934 31.823 -0.016 0.000 0.700 353 V HN 0.585 nan 8.190 nan 0.000 0.467 354 Q N 0.683 120.453 119.800 -0.049 0.000 2.016 354 Q HA -0.277 4.061 4.340 -0.002 0.000 0.200 354 Q C 2.366 178.344 176.000 -0.037 0.000 0.978 354 Q CA 1.971 57.776 55.803 0.003 0.000 0.833 354 Q CB -0.260 28.491 28.738 0.021 0.000 0.895 354 Q HN 0.834 nan 8.270 nan 0.000 0.427 355 Q N -0.075 119.682 119.800 -0.071 0.000 2.443 355 Q HA -0.121 4.218 4.340 -0.002 0.000 0.213 355 Q C 1.356 177.289 176.000 -0.112 0.000 0.982 355 Q CA 1.391 57.151 55.803 -0.072 0.000 0.894 355 Q CB 0.031 28.727 28.738 -0.069 0.000 0.947 355 Q HN 0.136 nan 8.270 nan 0.000 0.480 356 V N -0.732 119.050 119.914 -0.221 0.000 2.795 356 V HA 0.113 4.232 4.120 -0.002 0.000 0.243 356 V C 0.489 176.401 176.094 -0.303 0.000 1.069 356 V CA 0.724 62.803 62.300 -0.369 0.000 1.089 356 V CB -0.033 31.387 31.823 -0.672 0.000 0.756 356 V HN 0.394 nan 8.190 nan 0.000 0.471 357 F N 0.951 120.904 119.950 0.005 0.000 2.627 357 F HA 0.338 4.864 4.527 -0.002 0.000 0.329 357 F C -1.515 174.290 175.800 0.008 0.000 1.378 357 F CA -1.777 56.227 58.000 0.008 0.000 1.134 357 F CB 0.692 39.700 39.000 0.012 0.000 1.229 357 F HN 0.160 nan 8.300 nan 0.000 0.537 358 P HA -0.213 nan 4.420 nan 0.000 0.224 358 P C 0.716 178.063 177.300 0.079 0.000 1.142 358 P CA 1.509 64.656 63.100 0.078 0.000 0.778 358 P CB 0.040 31.768 31.700 0.047 0.000 0.764 359 D N -2.319 118.141 120.400 0.100 0.000 2.369 359 D HA 0.016 4.655 4.640 -0.002 0.000 0.211 359 D C 1.384 177.721 176.300 0.062 0.000 1.077 359 D CA -0.144 53.896 54.000 0.066 0.000 0.842 359 D CB -0.245 40.587 40.800 0.053 0.000 0.947 359 D HN 0.082 nan 8.370 nan 0.000 0.509 360 L N 0.796 122.079 121.223 0.100 0.000 2.556 360 L HA 0.391 4.729 4.340 -0.002 0.000 0.226 360 L C 1.092 178.009 176.870 0.078 0.000 1.089 360 L CA 0.069 54.957 54.840 0.080 0.000 0.864 360 L CB -0.306 41.827 42.059 0.123 0.000 1.067 360 L HN -0.013 nan 8.230 nan 0.000 0.477 361 A N 0.000 122.870 122.820 0.083 0.000 2.254 361 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 361 A CA 0.000 52.076 52.037 0.065 0.000 0.836 361 A CB 0.000 19.037 19.000 0.061 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486