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 1vyw_1_C DATA FIRST_RESID 0 DATA SEQUENCE DMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY THEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLRL 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.311 176.300 0.019 0.000 2.045 0 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 0 D CB 0.000 40.822 40.800 0.037 0.000 0.688 1 M N 1.196 120.807 119.600 0.018 0.000 2.446 1 M HA -0.007 4.473 4.480 0.000 0.000 0.263 1 M C 1.743 178.053 176.300 0.018 0.000 1.066 1 M CA 1.329 56.630 55.300 0.002 0.000 1.087 1 M CB -0.683 31.791 32.600 -0.210 0.000 1.406 1 M HN 0.242 nan 8.290 nan 0.000 0.459 2 E N 0.424 120.611 120.200 -0.021 0.000 2.274 2 E HA -0.135 4.215 4.350 0.000 0.000 0.194 2 E C 0.978 177.536 176.600 -0.070 0.000 0.996 2 E CA 0.636 57.014 56.400 -0.036 0.000 0.840 2 E CB 0.191 29.868 29.700 -0.038 0.000 0.772 2 E HN 0.425 nan 8.360 nan 0.000 0.491 3 N N 0.036 118.647 118.700 -0.147 0.000 2.449 3 N HA 0.017 4.757 4.740 0.000 0.000 0.191 3 N C -0.997 174.256 175.510 -0.428 0.000 1.161 3 N CA 0.438 53.315 53.050 -0.288 0.000 0.863 3 N CB 0.156 38.410 38.487 -0.388 0.000 0.980 3 N HN 0.044 nan 8.380 nan 0.000 0.458 4 F N 0.391 120.287 119.950 -0.090 0.000 2.480 4 F HA 0.345 4.872 4.527 0.000 0.000 0.329 4 F C 0.427 176.175 175.800 -0.086 0.000 1.091 4 F CA -1.053 56.893 58.000 -0.089 0.000 0.972 4 F CB 1.691 40.621 39.000 -0.117 0.000 1.150 4 F HN -0.249 nan 8.300 nan 0.000 0.467 5 Q N 3.496 123.384 119.800 0.147 0.000 2.341 5 Q HA 0.329 4.669 4.340 0.000 0.000 0.268 5 Q C -1.115 174.914 176.000 0.049 0.000 1.013 5 Q CA -0.636 55.201 55.803 0.056 0.000 0.798 5 Q CB 1.126 29.877 28.738 0.022 0.000 1.253 5 Q HN 0.472 nan 8.270 nan 0.000 0.457 6 K N 2.707 123.109 120.400 0.004 0.000 2.412 6 K HA 0.124 4.444 4.320 0.000 0.000 0.281 6 K C 0.099 176.719 176.600 0.032 0.000 1.027 6 K CA -0.119 56.166 56.287 -0.004 0.000 0.989 6 K CB 1.070 33.515 32.500 -0.092 0.000 0.935 6 K HN 0.485 nan 8.250 nan 0.000 0.475 7 V N 2.088 122.035 119.914 0.055 0.000 2.788 7 V HA -0.031 4.089 4.120 0.000 0.000 0.241 7 V C 0.069 176.206 176.094 0.072 0.000 1.083 7 V CA 0.812 63.134 62.300 0.037 0.000 1.103 7 V CB -0.224 31.591 31.823 -0.014 0.000 0.800 7 V HN 1.005 nan 8.190 nan 0.000 0.476 8 E N -0.924 119.351 120.200 0.125 0.000 2.405 8 E HA 0.263 4.614 4.350 0.000 0.000 0.283 8 E C -1.029 175.668 176.600 0.163 0.000 1.140 8 E CA -0.872 55.613 56.400 0.140 0.000 0.904 8 E CB 1.001 30.753 29.700 0.087 0.000 1.209 8 E HN 0.056 nan 8.360 nan 0.000 0.428 9 K N 1.886 122.347 120.400 0.101 0.000 2.412 9 K HA 0.206 4.526 4.320 0.000 0.000 0.281 9 K C 0.185 176.766 176.600 -0.032 0.000 1.027 9 K CA 0.084 56.326 56.287 -0.075 0.000 0.989 9 K CB 0.442 32.861 32.500 -0.135 0.000 0.935 9 K HN 0.594 nan 8.250 nan 0.000 0.475 10 I N 2.306 122.846 120.570 -0.051 0.000 3.462 10 I HA 0.187 4.357 4.170 0.000 0.000 0.290 10 I C 0.974 177.075 176.117 -0.025 0.000 1.236 10 I CA 0.281 61.589 61.300 0.013 0.000 1.418 10 I CB 0.545 38.582 38.000 0.062 0.000 1.102 10 I HN 0.866 nan 8.210 nan 0.000 0.441 11 G N 0.253 109.004 108.800 -0.081 0.000 2.320 11 G HA2 0.291 4.251 3.960 0.000 0.000 0.297 11 G HA3 0.291 4.251 3.960 0.000 0.000 0.297 11 G C -1.215 173.616 174.900 -0.115 0.000 1.344 11 G CA -0.603 44.458 45.100 -0.065 0.000 0.851 11 G HN 0.043 nan 8.290 nan 0.000 0.567 12 E N -1.760 118.364 120.200 -0.127 0.000 2.378 12 E HA 0.727 5.077 4.350 0.000 0.000 0.173 12 E C 0.137 176.461 176.600 -0.461 0.000 0.853 12 E CA -0.300 55.938 56.400 -0.270 0.000 0.866 12 E CB 2.221 31.786 29.700 -0.224 0.000 2.077 12 E HN 1.918 nan 8.360 nan 0.000 0.408 13 G N -0.441 108.060 108.800 -0.498 0.000 2.347 13 G HA2 -0.101 3.859 3.960 0.000 0.000 0.341 13 G HA3 -0.101 3.859 3.960 0.000 0.000 0.341 13 G C 0.463 175.062 174.900 -0.501 0.000 1.287 13 G CA 0.044 44.847 45.100 -0.494 0.000 0.984 13 G HN 0.487 nan 8.290 nan 0.000 0.526 14 T N -1.769 112.609 114.554 -0.294 0.000 2.746 14 T HA -0.176 4.174 4.350 0.000 0.000 0.267 14 T C 2.217 176.824 174.700 -0.155 0.000 1.039 14 T CA 2.888 64.890 62.100 -0.163 0.000 1.142 14 T CB -0.623 68.216 68.868 -0.048 0.000 0.866 14 T HN 1.509 nan 8.240 nan 0.000 0.444 15 Y N 2.671 122.959 120.300 -0.019 0.000 2.193 15 Y HA 0.328 4.878 4.550 0.000 0.000 0.285 15 Y C 1.391 177.281 175.900 -0.016 0.000 1.166 15 Y CA 0.049 58.139 58.100 -0.016 0.000 1.181 15 Y CB -1.089 37.362 38.460 -0.014 0.000 0.976 15 Y HN 0.600 nan 8.280 nan 0.000 0.520 16 G N -0.791 107.772 108.800 -0.395 0.000 2.553 16 G HA2 0.344 4.304 3.960 0.000 0.000 0.106 16 G HA3 0.344 4.304 3.960 0.000 0.000 0.106 16 G C -1.744 173.005 174.900 -0.251 0.000 1.126 16 G CA -0.303 44.708 45.100 -0.149 0.000 1.075 16 G HN 0.350 nan 8.290 nan 0.000 0.472 17 V N 0.112 120.018 119.914 -0.012 0.000 2.851 17 V HA 0.668 4.788 4.120 0.000 0.000 0.307 17 V C -0.529 175.577 176.094 0.021 0.000 1.129 17 V CA -0.703 61.549 62.300 -0.080 0.000 0.932 17 V CB 1.671 33.429 31.823 -0.107 0.000 1.024 17 V HN 0.854 nan 8.190 nan 0.000 0.426 18 V N 4.482 124.343 119.914 -0.087 0.000 2.417 18 V HA 0.595 4.715 4.120 0.000 0.000 0.291 18 V C -1.115 174.886 176.094 -0.155 0.000 1.024 18 V CA -0.615 61.695 62.300 0.017 0.000 0.861 18 V CB 1.500 33.367 31.823 0.073 0.000 0.985 18 V HN 0.771 nan 8.190 nan 0.000 0.436 19 Y N 2.225 122.589 120.300 0.106 0.000 2.509 19 Y HA 0.536 5.086 4.550 0.000 0.000 0.341 19 Y C 0.214 176.167 175.900 0.090 0.000 1.038 19 Y CA -1.107 57.044 58.100 0.085 0.000 1.089 19 Y CB 1.682 40.180 38.460 0.063 0.000 1.241 19 Y HN 0.492 nan 8.280 nan 0.000 0.468 20 K N 1.823 122.365 120.400 0.237 0.000 2.227 20 K HA 0.809 5.129 4.320 0.000 0.000 0.280 20 K C -1.079 175.559 176.600 0.062 0.000 1.041 20 K CA -0.203 56.154 56.287 0.117 0.000 0.905 20 K CB 0.486 32.995 32.500 0.014 0.000 1.068 20 K HN 0.836 nan 8.250 nan 0.000 0.470 21 A N 4.042 126.876 122.820 0.023 0.000 2.530 21 A HA 0.638 4.958 4.320 0.000 0.000 0.288 21 A C -1.400 176.226 177.584 0.069 0.000 1.172 21 A CA -0.958 51.107 52.037 0.047 0.000 0.733 21 A CB 1.501 20.525 19.000 0.041 0.000 1.320 21 A HN 0.822 nan 8.150 nan 0.000 0.419 22 R N 1.135 121.713 120.500 0.130 0.000 2.561 22 R HA 0.295 4.635 4.340 0.000 0.000 0.297 22 R C -1.235 175.144 176.300 0.132 0.000 0.969 22 R CA -0.643 55.518 56.100 0.102 0.000 0.879 22 R CB 1.145 31.456 30.300 0.018 0.000 1.178 22 R HN 0.803 nan 8.270 nan 0.000 0.445 23 N N 3.651 122.381 118.700 0.050 0.000 2.405 23 N HA 0.002 4.742 4.740 0.000 0.000 0.260 23 N C 0.091 175.503 175.510 -0.163 0.000 1.152 23 N CA 0.338 53.257 53.050 -0.219 0.000 0.948 23 N CB 1.083 39.446 38.487 -0.208 0.000 1.111 23 N HN 0.642 nan 8.380 nan 0.000 0.485 24 K N 3.032 123.317 120.400 -0.192 0.000 2.211 24 K HA -0.078 4.242 4.320 0.000 0.000 0.204 24 K C 1.347 177.880 176.600 -0.111 0.000 1.047 24 K CA 1.086 57.301 56.287 -0.121 0.000 0.935 24 K CB 0.287 32.718 32.500 -0.114 0.000 0.728 24 K HN 0.544 nan 8.250 nan 0.000 0.452 25 L N -0.257 120.880 121.223 -0.143 0.000 2.357 25 L HA -0.019 4.321 4.340 0.000 0.000 0.211 25 L C 2.274 179.093 176.870 -0.085 0.000 1.075 25 L CA 0.984 55.759 54.840 -0.108 0.000 0.830 25 L CB -0.067 41.919 42.059 -0.121 0.000 0.996 25 L HN 0.245 nan 8.230 nan 0.000 0.467 26 T N -5.001 109.498 114.554 -0.092 0.000 2.990 26 T HA 0.272 4.622 4.350 0.000 0.000 0.250 26 T C 1.507 176.183 174.700 -0.040 0.000 1.041 26 T CA 0.545 62.609 62.100 -0.059 0.000 1.010 26 T CB 0.916 69.750 68.868 -0.055 0.000 1.003 26 T HN 0.344 nan 8.240 nan 0.000 0.499 27 G N 1.648 110.421 108.800 -0.046 0.000 2.179 27 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 27 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 27 G C -0.101 174.794 174.900 -0.009 0.000 0.977 27 G CA 0.330 45.414 45.100 -0.026 0.000 0.641 27 G HN 0.894 nan 8.290 nan 0.000 0.533 28 E N 0.529 120.730 120.200 0.001 0.000 2.414 28 E HA 0.349 4.699 4.350 0.000 0.000 0.263 28 E C 0.315 176.946 176.600 0.053 0.000 1.000 28 E CA -0.273 56.147 56.400 0.032 0.000 0.914 28 E CB 0.566 30.295 29.700 0.048 0.000 0.948 28 E HN 0.175 nan 8.360 nan 0.000 0.444 29 V N 5.788 125.721 119.914 0.031 0.000 2.465 29 V HA 0.338 4.458 4.120 0.000 0.000 0.279 29 V C 0.283 176.413 176.094 0.061 0.000 1.045 29 V CA -0.286 62.002 62.300 -0.021 0.000 0.938 29 V CB 0.972 32.701 31.823 -0.157 0.000 0.986 29 V HN 0.586 nan 8.190 nan 0.000 0.467 30 V N 1.787 121.746 119.914 0.076 0.000 3.182 30 V HA 1.020 5.140 4.120 0.000 0.000 0.308 30 V C -0.356 175.859 176.094 0.202 0.000 1.240 30 V CA -1.013 61.388 62.300 0.167 0.000 1.063 30 V CB 2.096 34.004 31.823 0.142 0.000 1.076 30 V HN 1.057 nan 8.190 nan 0.000 0.446 31 A N 2.100 125.082 122.820 0.269 0.000 2.267 31 A HA 0.795 5.115 4.320 0.000 0.000 0.315 31 A C -0.720 177.012 177.584 0.246 0.000 1.297 31 A CA -0.457 51.748 52.037 0.281 0.000 0.865 31 A CB 0.402 19.550 19.000 0.247 0.000 1.165 31 A HN 0.980 nan 8.150 nan 0.000 0.513 32 L N 2.594 123.927 121.223 0.183 0.000 2.257 32 L HA 0.366 4.706 4.340 0.000 0.000 0.290 32 L C 0.246 177.298 176.870 0.302 0.000 1.044 32 L CA -0.485 54.450 54.840 0.158 0.000 0.810 32 L CB 1.257 43.317 42.059 0.002 0.000 1.193 32 L HN 0.736 nan 8.230 nan 0.000 0.425 33 K N 5.038 125.634 120.400 0.327 0.000 2.262 33 K HA 0.213 4.533 4.320 0.000 0.000 0.282 33 K C -0.513 176.245 176.600 0.264 0.000 1.066 33 K CA -0.466 56.008 56.287 0.312 0.000 0.901 33 K CB 0.738 33.444 32.500 0.343 0.000 1.089 33 K HN 0.309 nan 8.250 nan 0.000 0.476 34 K N 6.459 127.011 120.400 0.254 0.000 2.316 34 K HA 0.277 4.597 4.320 0.000 0.000 0.267 34 K C -1.044 175.549 176.600 -0.012 0.000 1.025 34 K CA -0.491 55.832 56.287 0.060 0.000 0.896 34 K CB 0.560 33.200 32.500 0.233 0.000 1.124 34 K HN 0.600 nan 8.250 nan 0.000 0.451 35 I N 4.903 125.393 120.570 -0.134 0.000 2.339 35 I HA 0.317 4.487 4.170 0.000 0.000 0.290 35 I C 0.208 176.251 176.117 -0.124 0.000 0.994 35 I CA -0.879 60.378 61.300 -0.073 0.000 1.191 35 I CB 1.501 39.474 38.000 -0.045 0.000 1.343 35 I HN 0.439 nan 8.210 nan 0.000 0.458 36 R N 6.368 126.829 120.500 -0.066 0.000 2.340 36 R HA 0.557 4.897 4.340 0.000 0.000 0.300 36 R C -0.877 175.403 176.300 -0.034 0.000 1.069 36 R CA -0.508 55.560 56.100 -0.053 0.000 0.984 36 R CB 0.925 31.210 30.300 -0.025 0.000 1.003 36 R HN 0.507 nan 8.270 nan 0.000 0.459 37 L N 1.575 122.784 121.223 -0.023 0.000 2.334 37 L HA 0.277 4.617 4.340 0.000 0.000 0.275 37 L C 0.140 177.017 176.870 0.011 0.000 1.036 37 L CA -0.705 54.135 54.840 -0.001 0.000 0.807 37 L CB 1.378 43.450 42.059 0.021 0.000 1.231 37 L HN 0.478 nan 8.230 nan 0.000 0.438 38 D N 0.958 121.367 120.400 0.014 0.000 2.456 38 D HA 0.114 4.754 4.640 0.000 0.000 0.219 38 D C 0.433 176.747 176.300 0.023 0.000 1.126 38 D CA -0.241 53.769 54.000 0.015 0.000 0.890 38 D CB 1.263 42.070 40.800 0.012 0.000 1.025 38 D HN 0.496 nan 8.370 nan 0.000 0.511 39 T N 2.525 117.095 114.554 0.025 0.000 3.194 39 T HA -0.042 4.308 4.350 0.000 0.000 0.251 39 T C 1.286 175.999 174.700 0.022 0.000 1.132 39 T CA 0.405 62.523 62.100 0.029 0.000 1.028 39 T CB 0.135 69.020 68.868 0.028 0.000 0.976 39 T HN 0.633 nan 8.240 nan 0.000 0.535 40 E N 0.402 120.613 120.200 0.018 0.000 2.500 40 E HA 0.033 4.383 4.350 0.000 0.000 0.217 40 E C 1.564 178.172 176.600 0.013 0.000 0.848 40 E CA 0.336 56.744 56.400 0.014 0.000 1.217 40 E CB 0.185 29.891 29.700 0.011 0.000 1.217 40 E HN 0.425 nan 8.360 nan 0.000 0.573 41 T N -2.823 111.739 114.554 0.013 0.000 3.041 41 T HA 0.247 4.597 4.350 0.000 0.000 0.276 41 T C 1.179 175.887 174.700 0.013 0.000 0.948 41 T CA 0.113 62.220 62.100 0.012 0.000 0.885 41 T CB 0.640 69.513 68.868 0.009 0.000 1.175 41 T HN 0.149 nan 8.240 nan 0.000 0.529 42 E N 0.718 120.928 120.200 0.017 0.000 2.940 42 E HA 0.470 4.820 4.350 0.000 0.000 0.203 42 E C 1.195 177.810 176.600 0.024 0.000 0.995 42 E CA 0.700 57.110 56.400 0.018 0.000 1.396 42 E CB 0.670 30.379 29.700 0.015 0.000 1.310 42 E HN 0.516 nan 8.360 nan 0.000 0.613 43 G N 0.963 109.781 108.800 0.030 0.000 2.542 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 43 G C -0.458 174.461 174.900 0.031 0.000 1.286 43 G CA -0.235 44.891 45.100 0.044 0.000 0.904 43 G HN 0.309 nan 8.290 nan 0.000 0.577 44 V N 3.211 123.142 119.914 0.029 0.000 2.470 44 V HA 0.386 4.506 4.120 0.000 0.000 0.276 44 V C -1.305 174.787 176.094 -0.004 0.000 1.040 44 V CA -0.368 61.921 62.300 -0.018 0.000 1.008 44 V CB 0.904 32.699 31.823 -0.046 0.000 0.990 44 V HN 0.620 nan 8.190 nan 0.000 0.477 45 P HA 0.114 nan 4.420 nan 0.000 0.266 45 P C 0.880 178.191 177.300 0.017 0.000 1.195 45 P CA 0.168 63.276 63.100 0.012 0.000 0.768 45 P CB 0.583 32.294 31.700 0.019 0.000 0.838 46 S N 1.194 116.911 115.700 0.030 0.000 2.383 46 S HA -0.177 4.293 4.470 0.000 0.000 0.229 46 S C 1.835 176.458 174.600 0.039 0.000 1.030 46 S CA 2.009 60.231 58.200 0.037 0.000 1.002 46 S CB -1.041 62.189 63.200 0.051 0.000 0.829 46 S HN 0.751 nan 8.310 nan 0.000 0.467 47 T N 0.879 115.456 114.554 0.039 0.000 2.821 47 T HA 0.063 4.413 4.350 0.000 0.000 0.267 47 T C 1.927 176.642 174.700 0.026 0.000 1.046 47 T CA 1.044 63.163 62.100 0.031 0.000 1.139 47 T CB -0.522 68.363 68.868 0.029 0.000 0.871 47 T HN 0.363 nan 8.240 nan 0.000 0.454 48 A N 1.831 124.663 122.820 0.020 0.000 1.898 48 A HA 0.124 4.444 4.320 0.000 0.000 0.216 48 A C 2.399 179.985 177.584 0.004 0.000 1.181 48 A CA 1.056 53.098 52.037 0.009 0.000 0.620 48 A CB -0.683 18.307 19.000 -0.016 0.000 0.819 48 A HN 0.441 nan 8.150 nan 0.000 0.442 49 I N -0.004 120.569 120.570 0.005 0.000 2.118 49 I HA -0.253 3.917 4.170 0.000 0.000 0.241 49 I C 2.603 178.731 176.117 0.019 0.000 1.070 49 I CA 1.720 63.025 61.300 0.009 0.000 1.327 49 I CB -1.239 36.772 38.000 0.018 0.000 1.034 49 I HN 0.369 nan 8.210 nan 0.000 0.405 50 R N 0.100 120.619 120.500 0.031 0.000 2.073 50 R HA -0.175 4.165 4.340 0.000 0.000 0.229 50 R C 2.207 178.537 176.300 0.050 0.000 1.120 50 R CA 1.301 57.427 56.100 0.043 0.000 0.967 50 R CB -0.231 30.100 30.300 0.052 0.000 0.862 50 R HN 0.448 nan 8.270 nan 0.000 0.436 51 E N 1.079 121.312 120.200 0.055 0.000 2.031 51 E HA -0.182 4.168 4.350 0.000 0.000 0.193 51 E C 1.893 178.509 176.600 0.027 0.000 0.994 51 E CA 1.211 57.660 56.400 0.081 0.000 0.800 51 E CB -0.028 29.738 29.700 0.109 0.000 0.752 51 E HN 0.235 nan 8.360 nan 0.000 0.447 52 I N 1.129 121.702 120.570 0.004 0.000 2.142 52 I HA -0.297 3.873 4.170 0.000 0.000 0.240 52 I C 2.769 178.864 176.117 -0.036 0.000 1.078 52 I CA 1.485 62.762 61.300 -0.037 0.000 1.343 52 I CB -0.532 37.442 38.000 -0.043 0.000 1.046 52 I HN 0.242 nan 8.210 nan 0.000 0.405 53 S N 1.325 117.016 115.700 -0.014 0.000 2.382 53 S HA -0.128 4.342 4.470 0.000 0.000 0.228 53 S C 1.977 176.569 174.600 -0.012 0.000 1.027 53 S CA 1.048 59.242 58.200 -0.009 0.000 0.991 53 S CB -0.845 62.357 63.200 0.004 0.000 0.823 53 S HN 0.404 nan 8.310 nan 0.000 0.469 54 L N -0.196 121.022 121.223 -0.008 0.000 2.095 54 L HA 0.095 4.435 4.340 0.000 0.000 0.204 54 L C 2.595 179.410 176.870 -0.091 0.000 1.080 54 L CA 0.465 55.297 54.840 -0.013 0.000 0.759 54 L CB -0.547 41.540 42.059 0.046 0.000 0.914 54 L HN 0.269 nan 8.230 nan 0.000 0.439 55 L N 0.974 122.105 121.223 -0.153 0.000 2.046 55 L HA -0.207 4.133 4.340 0.000 0.000 0.208 55 L C 2.525 179.316 176.870 -0.133 0.000 1.077 55 L CA 1.790 56.484 54.840 -0.244 0.000 0.747 55 L CB -0.669 41.266 42.059 -0.207 0.000 0.896 55 L HN 0.316 nan 8.230 nan 0.000 0.432 56 K N -0.977 119.373 120.400 -0.083 0.000 2.555 56 K HA -0.131 4.189 4.320 0.000 0.000 0.193 56 K C 1.288 177.881 176.600 -0.011 0.000 1.032 56 K CA 1.077 57.334 56.287 -0.050 0.000 1.004 56 K CB -0.161 32.311 32.500 -0.046 0.000 0.804 56 K HN 0.399 nan 8.250 nan 0.000 0.496 57 E N 0.771 120.969 120.200 -0.004 0.000 2.498 57 E HA 0.185 4.535 4.350 0.000 0.000 0.203 57 E C -0.549 176.114 176.600 0.106 0.000 1.013 57 E CA -0.158 56.273 56.400 0.051 0.000 0.927 57 E CB 0.467 30.192 29.700 0.040 0.000 1.012 57 E HN 0.250 nan 8.360 nan 0.000 0.482 58 L N 1.776 123.034 121.223 0.058 0.000 2.408 58 L HA 0.363 4.703 4.340 0.000 0.000 0.257 58 L C -0.557 176.380 176.870 0.111 0.000 1.053 58 L CA -0.313 54.616 54.840 0.148 0.000 0.922 58 L CB 1.043 43.101 42.059 -0.001 0.000 1.261 58 L HN -0.027 nan 8.230 nan 0.000 0.458 59 N N 2.441 121.235 118.700 0.155 0.000 2.457 59 N HA 0.290 5.030 4.740 0.000 0.000 0.250 59 N C -1.238 174.139 175.510 -0.221 0.000 0.982 59 N CA -0.350 52.692 53.050 -0.014 0.000 0.941 59 N CB 0.722 39.212 38.487 0.004 0.000 1.120 59 N HN 0.477 nan 8.380 nan 0.000 0.505 60 H N 3.918 122.763 119.070 -0.375 0.000 3.085 60 H HA 0.188 4.744 4.556 0.000 0.000 0.356 60 H C -2.258 172.892 175.328 -0.297 0.000 1.178 60 H CA -1.221 54.496 56.048 -0.552 0.000 1.214 60 H CB 2.454 31.679 29.762 -0.895 0.000 1.881 60 H HN 0.396 nan 8.280 nan 0.000 0.538 61 P HA -0.093 nan 4.420 nan 0.000 0.219 61 P C -0.037 177.268 177.300 0.009 0.000 1.146 61 P CA 1.168 64.172 63.100 -0.161 0.000 0.808 61 P CB 0.385 31.938 31.700 -0.245 0.000 0.779 62 N N -0.467 118.374 118.700 0.234 0.000 2.320 62 N HA 0.274 5.014 4.740 0.000 0.000 0.237 62 N C -0.133 175.392 175.510 0.026 0.000 1.129 62 N CA -0.153 52.950 53.050 0.089 0.000 0.854 62 N CB 0.118 38.628 38.487 0.039 0.000 1.083 62 N HN 0.180 nan 8.380 nan 0.000 0.504 63 I N 0.587 121.182 120.570 0.041 0.000 2.512 63 I HA 0.146 4.316 4.170 0.000 0.000 0.287 63 I C -0.106 176.030 176.117 0.031 0.000 1.069 63 I CA -1.028 60.301 61.300 0.049 0.000 1.056 63 I CB 2.171 40.177 38.000 0.009 0.000 1.229 63 I HN -0.178 nan 8.210 nan 0.000 0.429 64 V N 6.695 126.648 119.914 0.065 0.000 2.872 64 V HA -0.104 4.016 4.120 0.000 0.000 0.302 64 V C 0.345 176.493 176.094 0.090 0.000 1.166 64 V CA 0.779 63.119 62.300 0.068 0.000 1.298 64 V CB 0.763 32.626 31.823 0.066 0.000 0.894 64 V HN 0.775 nan 8.190 nan 0.000 0.509 65 K N 5.579 126.044 120.400 0.109 0.000 2.213 65 K HA 0.427 4.747 4.320 0.000 0.000 0.270 65 K C -0.848 175.806 176.600 0.090 0.000 1.002 65 K CA -0.880 55.450 56.287 0.070 0.000 0.868 65 K CB 1.240 33.757 32.500 0.029 0.000 1.093 65 K HN 0.635 nan 8.250 nan 0.000 0.454 66 L N 6.817 128.017 121.223 -0.038 0.000 2.283 66 L HA 0.179 4.519 4.340 0.000 0.000 0.287 66 L C 0.220 176.985 176.870 -0.175 0.000 1.073 66 L CA 0.318 54.994 54.840 -0.274 0.000 0.822 66 L CB 0.501 42.365 42.059 -0.325 0.000 1.186 66 L HN 0.833 nan 8.230 nan 0.000 0.436 67 L N 3.069 124.200 121.223 -0.154 0.000 2.341 67 L HA 0.291 4.631 4.340 0.000 0.000 0.214 67 L C 0.139 176.972 176.870 -0.062 0.000 1.115 67 L CA 0.334 55.136 54.840 -0.064 0.000 0.820 67 L CB -0.136 41.925 42.059 0.002 0.000 0.944 67 L HN 0.663 nan 8.230 nan 0.000 0.452 68 D N -2.188 118.143 120.400 -0.116 0.000 2.755 68 D HA 0.346 4.986 4.640 0.000 0.000 0.277 68 D C -1.630 174.612 176.300 -0.098 0.000 1.261 68 D CA -0.224 53.737 54.000 -0.066 0.000 0.759 68 D CB 2.106 42.914 40.800 0.014 0.000 1.279 68 D HN -0.341 nan 8.370 nan 0.000 0.420 69 V N 1.786 121.678 119.914 -0.036 0.000 2.569 69 V HA 0.551 4.671 4.120 0.000 0.000 0.301 69 V C -0.675 175.456 176.094 0.062 0.000 1.044 69 V CA -0.578 61.714 62.300 -0.014 0.000 0.874 69 V CB 1.544 33.349 31.823 -0.030 0.000 1.002 69 V HN 0.416 nan 8.190 nan 0.000 0.424 70 I N 4.450 125.095 120.570 0.124 0.000 2.382 70 I HA 0.452 4.622 4.170 0.000 0.000 0.286 70 I C -0.400 175.874 176.117 0.262 0.000 1.002 70 I CA -0.377 61.036 61.300 0.187 0.000 1.135 70 I CB 1.280 39.394 38.000 0.190 0.000 1.288 70 I HN 0.553 nan 8.210 nan 0.000 0.448 71 H N 5.557 124.687 119.070 0.100 0.000 2.661 71 H HA 0.494 5.050 4.556 0.000 0.000 0.290 71 H C 0.022 175.395 175.328 0.076 0.000 1.082 71 H CA -0.499 55.593 56.048 0.073 0.000 1.234 71 H CB 0.620 30.406 29.762 0.039 0.000 1.387 71 H HN 0.763 nan 8.280 nan 0.000 0.476 72 T N 0.897 115.638 114.554 0.312 0.000 2.924 72 T HA 0.181 4.531 4.350 0.000 0.000 0.301 72 T C 1.339 176.091 174.700 0.087 0.000 1.120 72 T CA -0.619 61.575 62.100 0.157 0.000 0.940 72 T CB 0.956 69.933 68.868 0.183 0.000 1.591 72 T HN 0.360 nan 8.240 nan 0.000 0.578 73 E N 1.842 122.073 120.200 0.052 0.000 2.023 73 E HA -0.122 4.228 4.350 0.000 0.000 0.196 73 E C 1.525 178.160 176.600 0.058 0.000 1.003 73 E CA 1.666 58.081 56.400 0.025 0.000 0.809 73 E CB -0.284 29.430 29.700 0.024 0.000 0.755 73 E HN 0.821 nan 8.360 nan 0.000 0.449 74 N N -0.103 118.639 118.700 0.069 0.000 2.238 74 N HA 0.096 4.836 4.740 0.000 0.000 0.235 74 N C -0.282 175.247 175.510 0.032 0.000 1.209 74 N CA -0.006 53.078 53.050 0.057 0.000 0.879 74 N CB 1.168 39.676 38.487 0.036 0.000 1.136 74 N HN -0.063 nan 8.380 nan 0.000 0.517 75 K N 0.634 121.058 120.400 0.039 0.000 2.469 75 K HA 0.458 4.778 4.320 0.000 0.000 0.254 75 K C -1.779 174.747 176.600 -0.123 0.000 0.939 75 K CA -0.827 55.395 56.287 -0.108 0.000 0.812 75 K CB 2.727 35.113 32.500 -0.190 0.000 1.301 75 K HN -0.059 nan 8.250 nan 0.000 0.433 76 L N 2.680 123.720 121.223 -0.305 0.000 2.372 76 L HA 0.453 4.793 4.340 0.000 0.000 0.274 76 L C -1.899 174.784 176.870 -0.312 0.000 0.988 76 L CA -0.360 54.333 54.840 -0.245 0.000 0.833 76 L CB 0.823 42.721 42.059 -0.269 0.000 1.236 76 L HN 0.494 nan 8.230 nan 0.000 0.410 77 Y N 5.283 125.579 120.300 -0.007 0.000 2.341 77 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 77 Y C -0.389 175.479 175.900 -0.055 0.000 1.014 77 Y CA -0.716 57.376 58.100 -0.013 0.000 1.111 77 Y CB 1.720 40.162 38.460 -0.030 0.000 1.194 77 Y HN 0.363 nan 8.280 nan 0.000 0.462 78 L N 4.740 126.024 121.223 0.101 0.000 2.316 78 L HA 0.486 4.826 4.340 0.000 0.000 0.280 78 L C -0.971 175.811 176.870 -0.146 0.000 1.006 78 L CA -0.990 53.790 54.840 -0.100 0.000 0.836 78 L CB 1.214 43.223 42.059 -0.083 0.000 1.221 78 L HN 0.352 nan 8.230 nan 0.000 0.418 79 V N 3.931 123.697 119.914 -0.246 0.000 2.385 79 V HA 0.359 4.479 4.120 0.000 0.000 0.269 79 V C -0.083 175.860 176.094 -0.251 0.000 1.043 79 V CA -0.019 62.179 62.300 -0.171 0.000 0.906 79 V CB 0.661 32.410 31.823 -0.124 0.000 0.995 79 V HN 0.380 nan 8.190 nan 0.000 0.467 80 F N 2.178 122.131 119.950 0.005 0.000 2.594 80 F HA 0.524 5.051 4.527 0.000 0.000 0.335 80 F C 0.760 176.585 175.800 0.041 0.000 1.058 80 F CA -1.110 56.898 58.000 0.014 0.000 0.981 80 F CB 1.188 40.191 39.000 0.004 0.000 1.289 80 F HN 0.575 nan 8.300 nan 0.000 0.490 81 E N 0.415 120.767 120.200 0.254 0.000 2.373 81 E HA 0.251 4.601 4.350 0.000 0.000 0.263 81 E C -1.384 175.325 176.600 0.182 0.000 1.073 81 E CA -0.480 56.024 56.400 0.172 0.000 0.894 81 E CB 1.011 30.775 29.700 0.106 0.000 1.008 81 E HN 0.457 nan 8.360 nan 0.000 0.420 82 F N 2.270 122.221 119.950 0.003 0.000 2.420 82 F HA 0.424 4.951 4.527 0.000 0.000 0.342 82 F C -1.487 174.223 175.800 -0.150 0.000 1.113 82 F CA -0.964 57.000 58.000 -0.061 0.000 1.059 82 F CB 0.747 39.707 39.000 -0.068 0.000 1.128 82 F HN 0.349 nan 8.300 nan 0.000 0.475 83 L N 6.295 126.956 121.223 -0.937 0.000 2.346 83 L HA 0.349 4.689 4.340 0.000 0.000 0.276 83 L C 0.605 176.787 176.870 -1.146 0.000 1.006 83 L CA -0.386 53.999 54.840 -0.759 0.000 0.817 83 L CB 1.716 43.552 42.059 -0.371 0.000 1.272 83 L HN 0.684 nan 8.230 nan 0.000 0.421 84 H N -0.182 118.603 119.070 -0.476 0.000 2.352 84 H HA -0.059 4.497 4.556 0.000 0.000 0.299 84 H C 0.345 175.560 175.328 -0.188 0.000 1.097 84 H CA 1.181 57.096 56.048 -0.222 0.000 1.311 84 H CB 0.079 29.852 29.762 0.018 0.000 1.377 84 H HN 0.463 nan 8.280 nan 0.000 0.504 85 Q N 0.368 120.122 119.800 -0.077 0.000 2.501 85 Q HA 0.259 4.599 4.340 0.000 0.000 0.288 85 Q C -1.808 174.122 176.000 -0.117 0.000 1.051 85 Q CA -0.979 54.785 55.803 -0.065 0.000 0.788 85 Q CB 1.990 30.722 28.738 -0.010 0.000 1.469 85 Q HN 0.320 nan 8.270 nan 0.000 0.416 86 D N 0.738 121.096 120.400 -0.070 0.000 2.248 86 D HA 0.216 4.856 4.640 0.000 0.000 0.246 86 D C 0.422 176.715 176.300 -0.013 0.000 1.027 86 D CA -0.708 53.245 54.000 -0.080 0.000 0.853 86 D CB 1.017 41.772 40.800 -0.075 0.000 1.243 86 D HN 0.479 nan 8.370 nan 0.000 0.462 87 L N 2.125 123.326 121.223 -0.037 0.000 2.089 87 L HA -0.187 4.153 4.340 0.000 0.000 0.213 87 L C 2.061 179.009 176.870 0.130 0.000 1.079 87 L CA 1.966 56.843 54.840 0.062 0.000 0.758 87 L CB -0.705 41.347 42.059 -0.012 0.000 0.891 87 L HN 0.734 nan 8.230 nan 0.000 0.433 88 K N -0.543 119.894 120.400 0.062 0.000 2.009 88 K HA -0.237 4.083 4.320 0.000 0.000 0.210 88 K C 2.224 178.877 176.600 0.088 0.000 1.049 88 K CA 1.790 58.120 56.287 0.071 0.000 0.929 88 K CB -0.150 32.374 32.500 0.041 0.000 0.714 88 K HN 0.285 nan 8.250 nan 0.000 0.440 89 K N -0.405 120.047 120.400 0.086 0.000 2.152 89 K HA -0.172 4.148 4.320 0.000 0.000 0.206 89 K C 2.013 178.699 176.600 0.144 0.000 1.048 89 K CA 1.426 57.768 56.287 0.091 0.000 0.933 89 K CB -0.206 32.342 32.500 0.080 0.000 0.721 89 K HN 0.161 nan 8.250 nan 0.000 0.447 90 F N 1.190 121.150 119.950 0.017 0.000 2.259 90 F HA -0.056 4.471 4.527 0.000 0.000 0.298 90 F C 1.927 177.749 175.800 0.037 0.000 1.088 90 F CA 1.191 59.210 58.000 0.032 0.000 1.358 90 F CB -0.014 39.027 39.000 0.068 0.000 1.040 90 F HN -0.074 nan 8.300 nan 0.000 0.505 91 M N -0.624 119.001 119.600 0.042 0.000 2.156 91 M HA -0.169 4.311 4.480 0.000 0.000 0.264 91 M C 2.050 178.303 176.300 -0.078 0.000 1.067 91 M CA 1.593 56.862 55.300 -0.051 0.000 1.131 91 M CB -0.641 31.989 32.600 0.049 0.000 1.368 91 M HN 0.041 nan 8.290 nan 0.000 0.416 92 D N 0.644 121.030 120.400 -0.024 0.000 2.117 92 D HA -0.108 4.532 4.640 0.000 0.000 0.197 92 D C 1.826 178.090 176.300 -0.061 0.000 0.987 92 D CA 1.577 55.564 54.000 -0.022 0.000 0.829 92 D CB 0.235 41.042 40.800 0.011 0.000 0.961 92 D HN 0.312 nan 8.370 nan 0.000 0.460 93 A N -0.269 122.499 122.820 -0.085 0.000 2.066 93 A HA -0.011 4.309 4.320 0.000 0.000 0.218 93 A C 2.105 179.572 177.584 -0.194 0.000 1.157 93 A CA 0.918 52.886 52.037 -0.115 0.000 0.670 93 A CB 0.043 18.992 19.000 -0.086 0.000 0.804 93 A HN 0.145 nan 8.150 nan 0.000 0.453 94 S N -0.554 114.981 115.700 -0.274 0.000 2.572 94 S HA 0.416 4.886 4.470 0.000 0.000 0.228 94 S C 1.769 176.266 174.600 -0.172 0.000 0.963 94 S CA 0.294 58.320 58.200 -0.290 0.000 0.939 94 S CB 0.211 63.119 63.200 -0.488 0.000 0.804 94 S HN 0.705 nan 8.310 nan 0.000 0.480 95 A N 2.068 124.814 122.820 -0.123 0.000 1.884 95 A HA -0.161 4.159 4.320 0.000 0.000 0.219 95 A C 1.990 179.530 177.584 -0.073 0.000 1.197 95 A CA 1.729 53.717 52.037 -0.083 0.000 0.637 95 A CB -0.809 18.155 19.000 -0.059 0.000 0.827 95 A HN 0.485 nan 8.150 nan 0.000 0.450 96 L N -0.528 120.654 121.223 -0.068 0.000 1.910 96 L HA -0.132 4.208 4.340 0.000 0.000 0.221 96 L C 2.496 179.333 176.870 -0.055 0.000 1.084 96 L CA 3.091 57.899 54.840 -0.053 0.000 0.779 96 L CB -1.404 40.628 42.059 -0.044 0.000 0.888 96 L HN 0.414 nan 8.230 nan 0.000 0.432 97 T N -0.019 114.502 114.554 -0.056 0.000 2.580 97 T HA 0.205 4.555 4.350 0.000 0.000 0.265 97 T C 0.871 175.537 174.700 -0.057 0.000 1.063 97 T CA 1.477 63.549 62.100 -0.047 0.000 1.170 97 T CB -1.085 67.760 68.868 -0.038 0.000 0.863 97 T HN 0.966 nan 8.240 nan 0.000 0.418 98 G N 0.144 108.892 108.800 -0.086 0.000 2.576 98 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 98 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 98 G C -0.792 174.053 174.900 -0.091 0.000 1.242 98 G CA -0.976 44.072 45.100 -0.087 0.000 0.819 98 G HN 0.484 nan 8.290 nan 0.000 0.655 99 I N 2.238 122.755 120.570 -0.087 0.000 2.533 99 I HA 0.189 4.359 4.170 0.000 0.000 0.284 99 I C -1.549 174.573 176.117 0.010 0.000 1.109 99 I CA -1.455 59.818 61.300 -0.045 0.000 1.412 99 I CB 0.941 38.960 38.000 0.032 0.000 1.396 99 I HN 0.214 nan 8.210 nan 0.000 0.543 100 P HA 0.004 nan 4.420 nan 0.000 0.262 100 P C 0.852 178.171 177.300 0.031 0.000 1.182 100 P CA 0.041 63.153 63.100 0.020 0.000 0.761 100 P CB 0.549 32.261 31.700 0.019 0.000 0.795 101 L N 5.198 126.446 121.223 0.041 0.000 2.043 101 L HA -0.182 4.158 4.340 0.000 0.000 0.212 101 L C -0.581 176.325 176.870 0.059 0.000 1.075 101 L CA 2.152 57.039 54.840 0.078 0.000 0.752 101 L CB -1.821 40.285 42.059 0.078 0.000 0.891 101 L HN 0.442 nan 8.230 nan 0.000 0.432 102 P HA -0.210 nan 4.420 nan 0.000 0.216 102 P C 1.725 178.998 177.300 -0.044 0.000 1.150 102 P CA 1.211 64.293 63.100 -0.029 0.000 0.843 102 P CB 0.076 31.755 31.700 -0.036 0.000 0.787 103 L N -1.139 120.043 121.223 -0.068 0.000 2.109 103 L HA -0.052 4.288 4.340 0.000 0.000 0.207 103 L C 2.143 178.887 176.870 -0.210 0.000 1.086 103 L CA 1.504 56.217 54.840 -0.211 0.000 0.760 103 L CB -0.972 40.947 42.059 -0.233 0.000 0.910 103 L HN -0.115 nan 8.230 nan 0.000 0.437 104 I N -0.553 120.023 120.570 0.010 0.000 2.226 104 I HA -0.329 3.841 4.170 0.000 0.000 0.245 104 I C 2.509 178.789 176.117 0.272 0.000 1.100 104 I CA 1.476 62.892 61.300 0.193 0.000 1.374 104 I CB -0.348 37.825 38.000 0.289 0.000 1.057 104 I HN 0.291 nan 8.210 nan 0.000 0.413 105 K N 0.523 121.061 120.400 0.230 0.000 2.097 105 K HA -0.213 4.107 4.320 0.000 0.000 0.206 105 K C 2.346 179.117 176.600 0.285 0.000 1.049 105 K CA 1.767 58.201 56.287 0.245 0.000 0.933 105 K CB -0.083 32.361 32.500 -0.093 0.000 0.717 105 K HN 0.146 nan 8.250 nan 0.000 0.442 106 S N -0.429 115.360 115.700 0.149 0.000 2.348 106 S HA -0.166 4.304 4.470 0.000 0.000 0.221 106 S C 1.922 176.727 174.600 0.340 0.000 1.033 106 S CA 1.043 59.349 58.200 0.177 0.000 1.010 106 S CB -0.437 62.783 63.200 0.034 0.000 0.891 106 S HN 0.396 nan 8.310 nan 0.000 0.442 107 Y N 1.267 121.660 120.300 0.154 0.000 2.128 107 Y HA -0.044 4.506 4.550 0.000 0.000 0.284 107 Y C 2.384 178.348 175.900 0.107 0.000 1.154 107 Y CA 0.797 58.964 58.100 0.112 0.000 1.149 107 Y CB -1.349 37.178 38.460 0.111 0.000 0.976 107 Y HN 0.328 nan 8.280 nan 0.000 0.505 108 L N -0.866 120.557 121.223 0.333 0.000 2.191 108 L HA -0.186 4.154 4.340 0.000 0.000 0.212 108 L C 2.141 179.114 176.870 0.171 0.000 1.103 108 L CA 1.347 56.313 54.840 0.209 0.000 0.769 108 L CB -1.028 41.097 42.059 0.110 0.000 0.908 108 L HN 0.110 nan 8.230 nan 0.000 0.438 109 F N 0.106 120.064 119.950 0.013 0.000 2.113 109 F HA -0.176 4.351 4.527 0.000 0.000 0.297 109 F C 2.421 178.083 175.800 -0.231 0.000 1.103 109 F CA 1.818 59.578 58.000 -0.400 0.000 1.248 109 F CB -0.326 38.502 39.000 -0.287 0.000 0.999 109 F HN 0.208 nan 8.300 nan 0.000 0.475 110 Q N 0.067 119.830 119.800 -0.062 0.000 2.079 110 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 110 Q C 2.364 178.264 176.000 -0.166 0.000 0.974 110 Q CA 1.715 57.437 55.803 -0.135 0.000 0.840 110 Q CB -0.312 28.439 28.738 0.022 0.000 0.898 110 Q HN 0.445 nan 8.270 nan 0.000 0.430 111 L N 0.378 121.534 121.223 -0.112 0.000 2.046 111 L HA -0.205 4.135 4.340 0.000 0.000 0.208 111 L C 2.240 179.002 176.870 -0.181 0.000 1.077 111 L CA 0.959 55.718 54.840 -0.135 0.000 0.747 111 L CB -0.340 41.663 42.059 -0.093 0.000 0.896 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 L N -0.925 120.177 121.223 -0.203 0.000 2.201 112 L HA -0.200 4.140 4.340 0.000 0.000 0.212 112 L C 2.610 179.318 176.870 -0.270 0.000 1.105 112 L CA 0.991 55.700 54.840 -0.218 0.000 0.775 112 L CB -0.324 41.605 42.059 -0.217 0.000 0.913 112 L HN 0.370 nan 8.230 nan 0.000 0.440 113 Q N -0.603 118.994 119.800 -0.339 0.000 2.096 113 Q HA -0.086 4.254 4.340 0.000 0.000 0.197 113 Q C 2.328 178.097 176.000 -0.384 0.000 0.964 113 Q CA 1.291 56.910 55.803 -0.308 0.000 0.838 113 Q CB -0.277 28.284 28.738 -0.295 0.000 0.906 113 Q HN 0.568 nan 8.270 nan 0.000 0.444 114 G N 0.968 109.530 108.800 -0.398 0.000 2.408 114 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 114 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 114 G C 1.365 176.108 174.900 -0.261 0.000 1.150 114 G CA 0.425 45.241 45.100 -0.473 0.000 0.776 114 G HN 0.189 nan 8.290 nan 0.000 0.542 115 L N 1.127 122.206 121.223 -0.240 0.000 2.109 115 L HA 0.262 4.602 4.340 0.000 0.000 0.207 115 L C 3.040 179.685 176.870 -0.374 0.000 1.086 115 L CA 1.820 56.478 54.840 -0.302 0.000 0.760 115 L CB -0.486 41.374 42.059 -0.333 0.000 0.910 115 L HN 0.219 nan 8.230 nan 0.000 0.437 116 A N -1.390 121.290 122.820 -0.233 0.000 1.969 116 A HA -0.227 4.093 4.320 0.000 0.000 0.218 116 A C 2.193 179.782 177.584 0.008 0.000 1.169 116 A CA 1.570 53.547 52.037 -0.100 0.000 0.635 116 A CB -0.957 18.013 19.000 -0.050 0.000 0.810 116 A HN 0.480 nan 8.150 nan 0.000 0.445 117 F N 0.144 119.964 119.950 -0.217 0.000 2.113 117 F HA -0.175 4.352 4.527 0.000 0.000 0.297 117 F C 2.525 178.248 175.800 -0.129 0.000 1.103 117 F CA 1.372 59.246 58.000 -0.211 0.000 1.248 117 F CB -0.639 38.098 39.000 -0.438 0.000 0.999 117 F HN 0.302 nan 8.300 nan 0.000 0.475 118 C N 0.020 119.341 119.300 0.036 0.000 2.393 118 C HA -0.253 4.207 4.460 0.000 0.000 0.276 118 C C 2.739 177.894 174.990 0.274 0.000 1.215 118 C CA 1.733 60.837 59.018 0.144 0.000 1.743 118 C CB -1.734 26.160 27.740 0.257 0.000 2.044 118 C HN 0.531 nan 8.230 nan 0.000 0.464 119 H N 0.486 119.654 119.070 0.162 0.000 2.423 119 H HA -0.114 4.442 4.556 0.000 0.000 0.297 119 H C 2.420 177.852 175.328 0.173 0.000 1.075 119 H CA 1.416 57.620 56.048 0.260 0.000 1.342 119 H CB -0.084 29.808 29.762 0.217 0.000 1.395 119 H HN 0.612 nan 8.280 nan 0.000 0.530 120 S N 0.328 116.156 115.700 0.212 0.000 2.481 120 S HA -0.119 4.351 4.470 0.000 0.000 0.231 120 S C 0.909 175.531 174.600 0.037 0.000 0.996 120 S CA 0.775 59.044 58.200 0.114 0.000 0.942 120 S CB -0.134 63.127 63.200 0.100 0.000 0.768 120 S HN 0.448 nan 8.310 nan 0.000 0.520 121 H N 1.987 120.928 119.070 -0.214 0.000 2.503 121 H HA 0.398 4.954 4.556 0.000 0.000 0.296 121 H C 0.430 175.613 175.328 -0.240 0.000 1.097 121 H CA -0.129 55.764 56.048 -0.259 0.000 1.055 121 H CB -0.164 29.395 29.762 -0.340 0.000 1.580 121 H HN 0.513 nan 8.280 nan 0.000 0.546 122 R N -1.666 118.664 120.500 -0.284 0.000 3.387 122 R HA -0.152 4.188 4.340 0.000 0.000 0.254 122 R C -1.486 174.518 176.300 -0.494 0.000 1.006 122 R CA 0.558 56.102 56.100 -0.927 0.000 0.677 122 R CB -3.213 26.556 30.300 -0.884 0.000 1.063 122 R HN 0.102 nan 8.270 nan 0.000 0.453 123 V N 1.127 121.151 119.914 0.184 0.000 2.448 123 V HA 0.459 4.579 4.120 0.000 0.000 0.295 123 V C 0.473 176.924 176.094 0.594 0.000 1.025 123 V CA -0.867 61.667 62.300 0.390 0.000 0.859 123 V CB 1.860 33.860 31.823 0.295 0.000 0.988 123 V HN 0.310 nan 8.190 nan 0.000 0.431 124 L N 4.260 125.745 121.223 0.436 0.000 2.282 124 L HA 0.454 4.794 4.340 0.000 0.000 0.288 124 L C 1.350 178.296 176.870 0.127 0.000 1.033 124 L CA -0.594 54.361 54.840 0.191 0.000 0.807 124 L CB 1.204 43.237 42.059 -0.043 0.000 1.209 124 L HN 0.769 nan 8.230 nan 0.000 0.423 125 H N 4.944 124.033 119.070 0.030 0.000 2.307 125 H HA -0.010 4.546 4.556 0.000 0.000 0.303 125 H C 0.881 176.083 175.328 -0.209 0.000 1.073 125 H CA 1.626 57.562 56.048 -0.187 0.000 1.338 125 H CB 0.542 30.124 29.762 -0.300 0.000 1.389 125 H HN 0.622 nan 8.280 nan 0.000 0.503 126 R N -0.553 119.978 120.500 0.051 0.000 3.922 126 R HA -0.198 4.142 4.340 0.000 0.000 0.447 126 R C -0.446 175.859 176.300 0.009 0.000 1.035 126 R CA 1.270 57.334 56.100 -0.060 0.000 1.289 126 R CB -1.652 28.472 30.300 -0.294 0.000 1.906 126 R HN 0.364 nan 8.270 nan 0.000 0.540 127 D N 0.333 120.855 120.400 0.203 0.000 2.992 127 D HA 0.240 4.880 4.640 0.000 0.000 0.372 127 D C -0.643 175.656 176.300 -0.002 0.000 1.374 127 D CA -0.204 53.849 54.000 0.088 0.000 0.769 127 D CB 0.357 41.158 40.800 0.003 0.000 1.215 127 D HN 0.098 nan 8.370 nan 0.000 0.473 128 L N 2.137 123.260 121.223 -0.166 0.000 2.369 128 L HA 0.310 4.650 4.340 0.000 0.000 0.279 128 L C 0.407 177.033 176.870 -0.407 0.000 1.108 128 L CA 0.301 54.901 54.840 -0.400 0.000 0.852 128 L CB 0.230 42.067 42.059 -0.370 0.000 1.169 128 L HN 0.115 nan 8.230 nan 0.000 0.452 129 K N 2.388 122.521 120.400 -0.444 0.000 2.551 129 K HA 0.463 4.783 4.320 0.000 0.000 0.269 129 K C -2.758 173.626 176.600 -0.361 0.000 0.949 129 K CA -1.730 54.177 56.287 -0.633 0.000 0.849 129 K CB 1.605 33.813 32.500 -0.486 0.000 1.411 129 K HN -0.122 nan 8.250 nan 0.000 0.432 130 P HA -0.288 nan 4.420 nan 0.000 0.217 130 P C 1.223 178.468 177.300 -0.092 0.000 1.151 130 P CA 1.478 64.509 63.100 -0.115 0.000 0.849 130 P CB 0.193 31.892 31.700 -0.002 0.000 0.787 131 Q N -1.008 118.742 119.800 -0.082 0.000 2.291 131 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 131 Q C 0.753 176.695 176.000 -0.096 0.000 0.970 131 Q CA 1.016 56.781 55.803 -0.064 0.000 0.876 131 Q CB -0.273 28.441 28.738 -0.041 0.000 0.935 131 Q HN 0.195 nan 8.270 nan 0.000 0.455 132 N N -0.164 118.457 118.700 -0.132 0.000 2.235 132 N HA 0.179 4.919 4.740 0.000 0.000 0.209 132 N C -0.929 174.485 175.510 -0.161 0.000 1.122 132 N CA 0.231 53.197 53.050 -0.140 0.000 0.845 132 N CB 0.588 38.997 38.487 -0.130 0.000 1.004 132 N HN 0.177 nan 8.380 nan 0.000 0.499 133 L N 1.039 122.163 121.223 -0.165 0.000 2.322 133 L HA 0.513 4.853 4.340 0.000 0.000 0.281 133 L C -0.296 176.464 176.870 -0.183 0.000 1.014 133 L CA -0.621 54.110 54.840 -0.182 0.000 0.815 133 L CB 1.917 43.856 42.059 -0.201 0.000 1.247 133 L HN -0.240 nan 8.230 nan 0.000 0.421 134 L N 4.728 125.835 121.223 -0.193 0.000 2.331 134 L HA 0.685 5.025 4.340 0.000 0.000 0.275 134 L C -0.352 176.374 176.870 -0.240 0.000 1.022 134 L CA -0.772 53.944 54.840 -0.206 0.000 0.812 134 L CB 2.039 43.978 42.059 -0.199 0.000 1.257 134 L HN 0.549 nan 8.230 nan 0.000 0.435 135 I N -0.702 119.731 120.570 -0.228 0.000 2.769 135 I HA 0.594 4.764 4.170 0.000 0.000 0.298 135 I C -1.202 174.859 176.117 -0.093 0.000 1.128 135 I CA -0.773 60.395 61.300 -0.220 0.000 1.031 135 I CB 2.234 40.038 38.000 -0.327 0.000 1.235 135 I HN 0.602 nan 8.210 nan 0.000 0.423 136 N N 0.828 119.524 118.700 -0.008 0.000 2.592 136 N HA 0.428 5.168 4.740 0.000 0.000 0.292 136 N C 0.646 176.176 175.510 0.035 0.000 1.260 136 N CA -0.165 52.990 53.050 0.177 0.000 0.910 136 N CB 0.638 39.242 38.487 0.196 0.000 1.257 136 N HN 0.723 nan 8.380 nan 0.000 0.569 137 T N -4.092 110.413 114.554 -0.082 0.000 3.085 137 T HA 0.047 4.397 4.350 0.000 0.000 0.263 137 T C 0.549 175.221 174.700 -0.046 0.000 1.127 137 T CA 0.821 62.827 62.100 -0.157 0.000 1.103 137 T CB -0.298 68.378 68.868 -0.320 0.000 0.921 137 T HN 0.437 nan 8.240 nan 0.000 0.510 138 E N 1.131 121.336 120.200 0.007 0.000 2.502 138 E HA 0.351 4.701 4.350 0.000 0.000 0.194 138 E C 1.563 178.185 176.600 0.037 0.000 1.062 138 E CA 0.547 56.962 56.400 0.024 0.000 0.867 138 E CB -0.370 29.355 29.700 0.040 0.000 0.888 138 E HN 0.664 nan 8.360 nan 0.000 0.510 139 G N -0.528 108.303 108.800 0.052 0.000 2.131 139 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 139 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 139 G C 0.275 175.286 174.900 0.184 0.000 0.990 139 G CA -0.011 45.152 45.100 0.105 0.000 0.671 139 G HN 0.494 nan 8.290 nan 0.000 0.521 140 A N -0.365 122.521 122.820 0.109 0.000 2.312 140 A HA 0.897 5.217 4.320 0.000 0.000 0.328 140 A C -0.146 177.412 177.584 -0.042 0.000 1.158 140 A CA -0.350 51.727 52.037 0.066 0.000 0.821 140 A CB 1.356 20.372 19.000 0.026 0.000 1.170 140 A HN 1.351 nan 8.150 nan 0.000 0.490 141 I N 0.612 121.112 120.570 -0.117 0.000 2.582 141 I HA 0.570 4.740 4.170 0.000 0.000 0.292 141 I C -1.064 174.953 176.117 -0.167 0.000 1.066 141 I CA -0.632 60.496 61.300 -0.287 0.000 1.053 141 I CB 1.848 39.476 38.000 -0.619 0.000 1.241 141 I HN 0.730 nan 8.210 nan 0.000 0.421 142 K N 7.104 127.410 120.400 -0.157 0.000 2.469 142 K HA 0.546 4.866 4.320 0.000 0.000 0.254 142 K C -1.362 175.193 176.600 -0.076 0.000 0.939 142 K CA -0.799 55.435 56.287 -0.087 0.000 0.812 142 K CB 2.550 35.021 32.500 -0.048 0.000 1.301 142 K HN 0.488 nan 8.250 nan 0.000 0.433 143 L N 1.834 123.050 121.223 -0.012 0.000 2.439 143 L HA 0.486 4.826 4.340 0.000 0.000 0.269 143 L C 0.242 177.230 176.870 0.196 0.000 1.179 143 L CA -0.052 54.804 54.840 0.027 0.000 0.828 143 L CB 0.696 42.817 42.059 0.104 0.000 1.106 143 L HN 0.814 nan 8.230 nan 0.000 0.467 144 A N 1.240 124.144 122.820 0.139 0.000 2.567 144 A HA 0.501 4.821 4.320 0.000 0.000 0.289 144 A C -0.842 176.827 177.584 0.142 0.000 1.177 144 A CA -0.434 51.709 52.037 0.177 0.000 0.694 144 A CB 1.276 20.240 19.000 -0.059 0.000 1.292 144 A HN 0.753 nan 8.150 nan 0.000 0.425 145 D N -1.306 119.127 120.400 0.055 0.000 3.620 145 D HA -0.140 4.500 4.640 0.000 0.000 0.237 145 D C -0.960 175.257 176.300 -0.138 0.000 1.111 145 D CA 0.683 54.646 54.000 -0.062 0.000 1.070 145 D CB -0.748 39.974 40.800 -0.130 0.000 0.891 145 D HN 0.439 nan 8.370 nan 0.000 0.412 146 F N 0.380 120.221 119.950 -0.183 0.000 2.750 146 F HA 0.320 4.847 4.527 0.000 0.000 0.297 146 F C 2.144 177.826 175.800 -0.196 0.000 1.138 146 F CA 0.183 58.022 58.000 -0.269 0.000 1.346 146 F CB 0.675 39.594 39.000 -0.136 0.000 0.965 146 F HN 0.333 nan 8.300 nan 0.000 0.514 147 G N 0.031 108.791 108.800 -0.067 0.000 2.448 147 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 147 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 147 G C 1.441 176.296 174.900 -0.074 0.000 1.127 147 G CA 0.593 45.661 45.100 -0.053 0.000 0.766 147 G HN 0.394 nan 8.290 nan 0.000 0.552 148 L N 0.421 121.547 121.223 -0.162 0.000 2.640 148 L HA 0.393 4.733 4.340 0.000 0.000 0.230 148 L C 1.539 178.289 176.870 -0.200 0.000 1.123 148 L CA -0.445 54.285 54.840 -0.183 0.000 0.900 148 L CB 0.043 41.964 42.059 -0.230 0.000 1.146 148 L HN 0.179 nan 8.230 nan 0.000 0.484 149 A N 1.143 123.847 122.820 -0.194 0.000 2.386 149 A HA 0.531 4.851 4.320 0.000 0.000 0.248 149 A C 0.124 177.714 177.584 0.009 0.000 1.082 149 A CA 0.158 52.124 52.037 -0.118 0.000 0.789 149 A CB 0.348 19.339 19.000 -0.016 0.000 1.025 149 A HN 0.343 nan 8.150 nan 0.000 0.490 150 R N -0.036 120.499 120.500 0.058 0.000 2.698 150 R HA 0.563 4.903 4.340 0.000 0.000 0.275 150 R C -0.634 175.782 176.300 0.193 0.000 1.001 150 R CA -0.520 55.646 56.100 0.111 0.000 0.896 150 R CB 2.293 32.653 30.300 0.100 0.000 1.218 150 R HN 0.912 nan 8.270 nan 0.000 0.462 151 A N 2.446 125.356 122.820 0.150 0.000 2.401 151 A HA 0.334 4.654 4.320 0.000 0.000 0.259 151 A C -0.065 177.627 177.584 0.180 0.000 1.103 151 A CA -0.190 51.914 52.037 0.112 0.000 0.789 151 A CB -0.250 18.768 19.000 0.029 0.000 1.035 151 A HN 0.706 nan 8.150 nan 0.000 0.491 152 F N 1.249 121.212 119.950 0.022 0.000 2.908 152 F HA 0.472 4.999 4.527 0.000 0.000 0.328 152 F C 1.138 176.934 175.800 -0.008 0.000 1.211 152 F CA -0.622 57.385 58.000 0.012 0.000 1.291 152 F CB -0.336 38.670 39.000 0.010 0.000 0.962 152 F HN 0.466 nan 8.300 nan 0.000 0.505 153 G N 0.523 109.253 108.800 -0.116 0.000 2.470 153 G HA2 0.035 3.995 3.960 0.000 0.000 0.220 153 G HA3 0.035 3.995 3.960 0.000 0.000 0.220 153 G C 0.330 175.219 174.900 -0.020 0.000 1.121 153 G CA 0.849 45.879 45.100 -0.116 0.000 0.766 153 G HN 0.293 nan 8.290 nan 0.000 0.553 154 V N 0.675 120.607 119.914 0.031 0.000 2.680 154 V HA 0.363 4.483 4.120 0.000 0.000 0.309 154 V C -2.210 173.922 176.094 0.063 0.000 1.052 154 V CA -1.768 60.549 62.300 0.029 0.000 0.908 154 V CB 2.484 34.323 31.823 0.027 0.000 1.001 154 V HN -0.074 nan 8.190 nan 0.000 0.431 155 P HA 0.047 nan 4.420 nan 0.000 0.264 155 P C -0.763 176.586 177.300 0.082 0.000 1.183 155 P CA 0.150 63.189 63.100 -0.102 0.000 0.763 155 P CB 0.310 31.658 31.700 -0.587 0.000 0.807 156 V N 5.554 125.596 119.914 0.213 0.000 2.385 156 V HA 0.205 4.325 4.120 0.000 0.000 0.269 156 V C 0.990 177.399 176.094 0.524 0.000 1.043 156 V CA -0.334 62.169 62.300 0.337 0.000 0.906 156 V CB 0.317 32.325 31.823 0.309 0.000 0.995 156 V HN 0.461 nan 8.190 nan 0.000 0.467 157 R N 2.663 123.435 120.500 0.453 0.000 2.543 157 R HA 0.295 4.635 4.340 0.000 0.000 0.277 157 R C 0.505 177.005 176.300 0.333 0.000 1.074 157 R CA -0.275 56.028 56.100 0.340 0.000 1.076 157 R CB 0.729 31.139 30.300 0.184 0.000 0.993 157 R HN 0.835 nan 8.270 nan 0.000 0.459 158 T N 0.463 115.062 114.554 0.075 0.000 2.853 158 T HA 0.041 4.391 4.350 0.000 0.000 0.298 158 T C 0.025 174.866 174.700 0.234 0.000 0.978 158 T CA -0.434 61.674 62.100 0.013 0.000 1.152 158 T CB 0.146 68.825 68.868 -0.315 0.000 0.914 158 T HN 0.237 nan 8.240 nan 0.000 0.539 159 Y N 3.051 123.482 120.300 0.219 0.000 2.729 159 Y HA 0.061 4.611 4.550 0.000 0.000 0.331 159 Y C 2.241 178.208 175.900 0.111 0.000 1.208 159 Y CA 0.011 58.212 58.100 0.168 0.000 1.521 159 Y CB -0.427 38.151 38.460 0.196 0.000 1.233 159 Y HN 0.851 nan 8.280 nan 0.000 0.539 160 T N 1.932 116.592 114.554 0.177 0.000 2.680 160 T HA -0.260 4.090 4.350 0.000 0.000 0.268 160 T C 0.325 175.141 174.700 0.193 0.000 1.033 160 T CA 1.772 63.964 62.100 0.154 0.000 1.152 160 T CB -0.405 68.566 68.868 0.172 0.000 0.859 160 T HN 0.505 nan 8.240 nan 0.000 0.452 161 H N 0.485 119.631 119.070 0.127 0.000 2.525 161 H HA 0.417 4.973 4.556 0.000 0.000 0.340 161 H C 0.220 175.636 175.328 0.146 0.000 1.168 161 H CA -0.981 55.135 56.048 0.113 0.000 1.247 161 H CB 0.623 30.442 29.762 0.096 0.000 1.568 161 H HN 0.243 nan 8.280 nan 0.000 0.536 162 E N 0.168 120.454 120.200 0.144 0.000 2.636 162 E HA -0.016 4.334 4.350 0.000 0.000 0.278 162 E C 0.266 176.926 176.600 0.100 0.000 1.064 162 E CA 1.121 57.581 56.400 0.100 0.000 1.011 162 E CB 0.548 30.282 29.700 0.057 0.000 1.029 162 E HN 0.445 nan 8.360 nan 0.000 0.463 163 V N -2.150 117.794 119.914 0.051 0.000 5.291 163 V HA 0.079 4.199 4.120 0.000 0.000 0.121 163 V C 0.439 176.519 176.094 -0.023 0.000 1.045 163 V CA -0.627 61.642 62.300 -0.052 0.000 1.244 163 V CB -0.216 31.546 31.823 -0.103 0.000 1.865 163 V HN 0.404 nan 8.190 nan 0.000 0.566 164 V N 3.398 123.328 119.914 0.027 0.000 2.644 164 V HA 0.146 4.266 4.120 0.000 0.000 0.305 164 V C 0.875 177.025 176.094 0.093 0.000 1.053 164 V CA 0.844 63.186 62.300 0.069 0.000 1.186 164 V CB -0.099 31.806 31.823 0.137 0.000 0.895 164 V HN 0.719 nan 8.190 nan 0.000 0.490 165 T N 6.472 121.090 114.554 0.107 0.000 2.891 165 T HA -0.037 4.313 4.350 0.000 0.000 0.296 165 T C 1.131 175.907 174.700 0.127 0.000 1.025 165 T CA -0.106 62.050 62.100 0.094 0.000 1.149 165 T CB 0.279 69.236 68.868 0.149 0.000 1.007 165 T HN 0.616 nan 8.240 nan 0.000 0.528 166 L N 3.537 124.780 121.223 0.032 0.000 2.010 166 L HA -0.152 4.188 4.340 0.000 0.000 0.219 166 L C 1.923 178.914 176.870 0.201 0.000 1.077 166 L CA 2.062 56.950 54.840 0.079 0.000 0.773 166 L CB -0.761 41.321 42.059 0.039 0.000 0.892 166 L HN 0.777 nan 8.230 nan 0.000 0.436 167 W N -1.066 120.178 121.300 -0.094 0.000 2.364 167 W HA -0.189 4.471 4.660 -0.000 0.000 0.281 167 W C 1.992 178.327 176.519 -0.308 0.000 1.219 167 W CA 0.907 58.088 57.345 -0.274 0.000 1.220 167 W CB -1.168 27.968 29.460 -0.540 0.000 1.127 167 W HN 0.308 nan 8.180 nan 0.000 0.556 168 Y N -0.890 119.642 120.300 0.386 0.000 2.555 168 Y HA 0.268 4.818 4.550 0.000 0.000 0.259 168 Y C 1.202 177.332 175.900 0.383 0.000 1.179 168 Y CA -0.725 57.600 58.100 0.375 0.000 1.230 168 Y CB -0.512 38.096 38.460 0.247 0.000 1.146 168 Y HN -0.318 nan 8.280 nan 0.000 0.526 169 R N 1.693 122.399 120.500 0.343 0.000 2.438 169 R HA 0.560 4.900 4.340 0.000 0.000 0.287 169 R C 0.127 176.371 176.300 -0.095 0.000 1.077 169 R CA -0.182 56.014 56.100 0.161 0.000 1.034 169 R CB 0.482 30.832 30.300 0.083 0.000 0.993 169 R HN 0.237 nan 8.270 nan 0.000 0.459 170 A N 6.015 128.651 122.820 -0.307 0.000 2.351 170 A HA 0.275 4.595 4.320 0.000 0.000 0.257 170 A C -1.602 175.604 177.584 -0.630 0.000 1.087 170 A CA -1.414 50.048 52.037 -0.958 0.000 0.798 170 A CB 0.261 18.946 19.000 -0.526 0.000 1.033 170 A HN 0.745 nan 8.150 nan 0.000 0.488 171 P HA -0.186 nan 4.420 nan 0.000 0.216 171 P C 0.563 177.934 177.300 0.118 0.000 1.150 171 P CA 1.575 64.555 63.100 -0.199 0.000 0.837 171 P CB 0.134 31.848 31.700 0.022 0.000 0.786 172 E N 0.217 120.495 120.200 0.131 0.000 2.110 172 E HA -0.130 4.220 4.350 0.000 0.000 0.193 172 E C 2.262 178.909 176.600 0.079 0.000 0.988 172 E CA 1.006 57.570 56.400 0.273 0.000 0.804 172 E CB -1.042 28.767 29.700 0.181 0.000 0.745 172 E HN 0.317 nan 8.360 nan 0.000 0.458 173 I N 0.508 121.062 120.570 -0.027 0.000 2.202 173 I HA -0.240 3.930 4.170 0.000 0.000 0.242 173 I C 2.191 178.282 176.117 -0.043 0.000 1.091 173 I CA 1.013 62.272 61.300 -0.069 0.000 1.368 173 I CB -0.335 37.633 38.000 -0.055 0.000 1.058 173 I HN 0.084 nan 8.210 nan 0.000 0.410 174 L N 0.368 121.565 121.223 -0.044 0.000 2.083 174 L HA -0.193 4.147 4.340 0.000 0.000 0.209 174 L C 2.203 179.081 176.870 0.012 0.000 1.083 174 L CA 1.231 56.046 54.840 -0.041 0.000 0.752 174 L CB -0.437 41.566 42.059 -0.093 0.000 0.899 174 L HN 0.295 nan 8.230 nan 0.000 0.433 175 L N -0.183 121.081 121.223 0.070 0.000 2.627 175 L HA 0.139 4.479 4.340 0.000 0.000 0.233 175 L C 1.222 178.121 176.870 0.047 0.000 1.144 175 L CA 0.381 55.287 54.840 0.110 0.000 0.892 175 L CB -0.447 41.704 42.059 0.153 0.000 1.039 175 L HN 0.476 nan 8.230 nan 0.000 0.442 176 G N 0.461 109.264 108.800 0.005 0.000 2.171 176 G HA2 -0.293 3.667 3.960 0.000 0.000 0.238 176 G HA3 -0.293 3.667 3.960 0.000 0.000 0.238 176 G C 0.438 175.302 174.900 -0.059 0.000 1.039 176 G CA -0.021 45.058 45.100 -0.035 0.000 0.759 176 G HN 0.484 nan 8.290 nan 0.000 0.501 177 C N -1.022 118.249 119.300 -0.047 0.000 2.702 177 C HA 0.561 5.021 4.460 0.000 0.000 0.411 177 C C 2.040 176.936 174.990 -0.157 0.000 1.286 177 C CA 0.395 59.379 59.018 -0.056 0.000 1.979 177 C CB 0.951 28.695 27.740 0.007 0.000 2.728 177 C HN 0.607 nan 8.230 nan 0.000 0.652 178 K N 0.720 120.997 120.400 -0.205 0.000 2.062 178 K HA 0.004 4.324 4.320 0.000 0.000 0.205 178 K C -0.174 176.077 176.600 -0.582 0.000 1.051 178 K CA 1.236 57.260 56.287 -0.439 0.000 0.941 178 K CB -0.005 32.143 32.500 -0.587 0.000 0.719 178 K HN 0.813 nan 8.250 nan 0.000 0.440 179 Y N -1.503 118.757 120.300 -0.067 0.000 2.570 179 Y HA 0.303 4.853 4.550 0.000 0.000 0.345 179 Y C -0.572 175.262 175.900 -0.109 0.000 1.014 179 Y CA -1.304 56.766 58.100 -0.051 0.000 1.063 179 Y CB 0.840 39.315 38.460 0.025 0.000 1.272 179 Y HN -0.155 nan 8.280 nan 0.000 0.477 180 Y N 0.592 121.004 120.300 0.186 0.000 2.316 180 Y HA 0.507 5.057 4.550 0.000 0.000 0.324 180 Y C 0.625 176.503 175.900 -0.036 0.000 1.267 180 Y CA -0.067 58.067 58.100 0.055 0.000 1.311 180 Y CB 1.554 40.028 38.460 0.024 0.000 1.267 180 Y HN 0.599 nan 8.280 nan 0.000 0.516 181 S N -1.771 113.969 115.700 0.066 0.000 2.685 181 S HA 0.264 4.734 4.470 0.000 0.000 0.282 181 S C 0.594 175.056 174.600 -0.230 0.000 1.159 181 S CA -0.182 57.937 58.200 -0.135 0.000 0.833 181 S CB 0.974 64.140 63.200 -0.056 0.000 1.151 181 S HN 0.693 nan 8.310 nan 0.000 0.485 182 T N -1.214 113.106 114.554 -0.390 0.000 2.929 182 T HA 0.025 4.375 4.350 0.000 0.000 0.271 182 T C 1.995 176.651 174.700 -0.073 0.000 1.085 182 T CA 1.164 62.980 62.100 -0.473 0.000 1.125 182 T CB -0.985 67.504 68.868 -0.632 0.000 0.874 182 T HN 1.047 nan 8.240 nan 0.000 0.494 183 A N 2.003 124.814 122.820 -0.014 0.000 1.978 183 A HA -0.002 4.318 4.320 0.000 0.000 0.220 183 A C 2.696 180.375 177.584 0.158 0.000 1.170 183 A CA 1.849 53.935 52.037 0.083 0.000 0.636 183 A CB -1.176 17.854 19.000 0.050 0.000 0.810 183 A HN 0.829 nan 8.150 nan 0.000 0.448 184 V N -2.113 117.882 119.914 0.135 0.000 2.626 184 V HA -0.180 3.940 4.120 0.000 0.000 0.252 184 V C 1.657 177.894 176.094 0.239 0.000 1.067 184 V CA 2.477 64.895 62.300 0.197 0.000 1.081 184 V CB -0.685 31.262 31.823 0.208 0.000 0.686 184 V HN 0.406 nan 8.190 nan 0.000 0.468 185 D N 0.497 121.018 120.400 0.201 0.000 2.149 185 D HA -0.021 4.619 4.640 0.000 0.000 0.201 185 D C 2.231 178.643 176.300 0.187 0.000 0.972 185 D CA 1.372 55.490 54.000 0.197 0.000 0.835 185 D CB -0.023 40.950 40.800 0.289 0.000 0.966 185 D HN 0.419 nan 8.370 nan 0.000 0.476 186 I N 0.644 121.345 120.570 0.218 0.000 2.226 186 I HA -0.226 3.944 4.170 0.000 0.000 0.245 186 I C 2.391 178.620 176.117 0.187 0.000 1.100 186 I CA 0.748 62.150 61.300 0.171 0.000 1.374 186 I CB -1.045 37.057 38.000 0.170 0.000 1.057 186 I HN 0.280 nan 8.210 nan 0.000 0.413 187 W N 2.265 123.623 121.300 0.097 0.000 2.333 187 W HA -0.265 4.395 4.660 -0.000 0.000 0.316 187 W C 2.618 179.231 176.519 0.155 0.000 1.215 187 W CA 2.153 59.568 57.345 0.116 0.000 1.278 187 W CB -0.467 29.056 29.460 0.106 0.000 1.154 187 W HN 0.116 nan 8.180 nan 0.000 0.486 188 S N 1.330 117.264 115.700 0.390 0.000 2.374 188 S HA -0.252 4.218 4.470 0.000 0.000 0.227 188 S C 1.717 176.393 174.600 0.126 0.000 1.037 188 S CA 1.664 60.049 58.200 0.308 0.000 1.024 188 S CB -0.929 62.395 63.200 0.207 0.000 0.861 188 S HN 0.193 nan 8.310 nan 0.000 0.456 189 L N 1.884 123.145 121.223 0.064 0.000 2.046 189 L HA 0.014 4.354 4.340 0.000 0.000 0.208 189 L C 2.424 179.329 176.870 0.058 0.000 1.077 189 L CA 1.797 56.653 54.840 0.026 0.000 0.747 189 L CB -1.445 40.618 42.059 0.007 0.000 0.896 189 L HN 0.352 nan 8.230 nan 0.000 0.432 190 G N -1.552 107.252 108.800 0.006 0.000 2.446 190 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 190 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 190 G C 1.682 176.551 174.900 -0.051 0.000 1.168 190 G CA 1.049 46.138 45.100 -0.018 0.000 0.771 190 G HN 0.507 nan 8.290 nan 0.000 0.551 191 C N 0.438 119.675 119.300 -0.105 0.000 2.413 191 C HA -0.009 4.451 4.460 0.000 0.000 0.276 191 C C 2.841 177.888 174.990 0.094 0.000 1.248 191 C CA 0.588 59.587 59.018 -0.031 0.000 1.742 191 C CB -0.994 26.866 27.740 0.201 0.000 2.017 191 C HN 0.476 nan 8.230 nan 0.000 0.481 192 I N -0.206 120.461 120.570 0.161 0.000 2.439 192 I HA -0.148 4.022 4.170 0.000 0.000 0.251 192 I C 2.399 178.622 176.117 0.177 0.000 1.139 192 I CA 1.204 62.595 61.300 0.152 0.000 1.438 192 I CB -0.522 37.508 38.000 0.050 0.000 1.085 192 I HN 0.255 nan 8.210 nan 0.000 0.427 193 F N 2.346 122.286 119.950 -0.016 0.000 2.113 193 F HA -0.156 4.371 4.527 0.000 0.000 0.297 193 F C 2.464 178.227 175.800 -0.060 0.000 1.103 193 F CA 1.290 59.279 58.000 -0.019 0.000 1.248 193 F CB -0.784 38.185 39.000 -0.052 0.000 0.999 193 F HN 0.002 nan 8.300 nan 0.000 0.475 194 A N 0.022 122.676 122.820 -0.276 0.000 1.902 194 A HA -0.238 4.082 4.320 0.000 0.000 0.217 194 A C 2.287 179.707 177.584 -0.273 0.000 1.181 194 A CA 1.726 53.500 52.037 -0.439 0.000 0.623 194 A CB -1.121 17.611 19.000 -0.447 0.000 0.818 194 A HN 0.559 nan 8.150 nan 0.000 0.443 195 E N -0.688 119.427 120.200 -0.142 0.000 2.118 195 E HA -0.204 4.146 4.350 0.000 0.000 0.195 195 E C 2.034 178.613 176.600 -0.036 0.000 0.992 195 E CA 1.432 57.786 56.400 -0.077 0.000 0.804 195 E CB -0.185 29.540 29.700 0.040 0.000 0.741 195 E HN 0.679 nan 8.360 nan 0.000 0.458 196 M N -0.264 119.348 119.600 0.021 0.000 2.175 196 M HA -0.139 4.341 4.480 0.000 0.000 0.264 196 M C 2.276 178.577 176.300 0.001 0.000 1.063 196 M CA 0.883 56.221 55.300 0.065 0.000 1.119 196 M CB 0.083 32.796 32.600 0.187 0.000 1.377 196 M HN 0.076 nan 8.290 nan 0.000 0.415 197 V N 0.079 119.949 119.914 -0.073 0.000 2.358 197 V HA -0.192 3.928 4.120 0.000 0.000 0.246 197 V C 2.390 178.406 176.094 -0.130 0.000 1.047 197 V CA 2.244 64.472 62.300 -0.120 0.000 1.035 197 V CB -0.985 30.677 31.823 -0.268 0.000 0.658 197 V HN 0.624 nan 8.190 nan 0.000 0.452 198 T N -3.298 111.159 114.554 -0.161 0.000 3.086 198 T HA 0.143 4.493 4.350 0.000 0.000 0.250 198 T C 1.085 175.710 174.700 -0.124 0.000 1.074 198 T CA 0.126 62.132 62.100 -0.156 0.000 0.988 198 T CB 0.015 68.758 68.868 -0.208 0.000 0.988 198 T HN 0.405 nan 8.240 nan 0.000 0.530 199 R N 0.199 120.640 120.500 -0.098 0.000 4.016 199 R HA -0.179 4.161 4.340 0.000 0.000 0.385 199 R C -0.052 176.199 176.300 -0.082 0.000 1.158 199 R CA 1.622 57.675 56.100 -0.077 0.000 1.117 199 R CB -2.132 28.122 30.300 -0.076 0.000 1.635 199 R HN 0.804 nan 8.270 nan 0.000 0.560 200 R N -0.975 119.456 120.500 -0.115 0.000 2.673 200 R HA 0.808 5.148 4.340 0.000 0.000 0.281 200 R C -0.553 175.634 176.300 -0.187 0.000 0.991 200 R CA -0.550 55.465 56.100 -0.142 0.000 0.896 200 R CB 1.644 31.840 30.300 -0.173 0.000 1.201 200 R HN 0.057 nan 8.270 nan 0.000 0.457 201 A N 2.817 125.512 122.820 -0.209 0.000 2.555 201 A HA 0.053 4.373 4.320 0.000 0.000 0.233 201 A C 0.815 178.146 177.584 -0.422 0.000 1.060 201 A CA -0.406 51.461 52.037 -0.283 0.000 0.759 201 A CB 0.142 18.857 19.000 -0.475 0.000 0.995 201 A HN 0.915 nan 8.150 nan 0.000 0.506 202 L N 0.528 121.463 121.223 -0.480 0.000 2.049 202 L HA 0.109 4.449 4.340 0.000 0.000 0.203 202 L C 0.007 176.342 176.870 -0.892 0.000 1.074 202 L CA 1.174 55.555 54.840 -0.764 0.000 0.749 202 L CB -0.054 41.420 42.059 -0.976 0.000 0.907 202 L HN 0.733 nan 8.230 nan 0.000 0.439 203 F N 0.712 120.454 119.950 -0.347 0.000 2.531 203 F HA 0.315 4.842 4.527 0.000 0.000 0.333 203 F C -2.065 173.379 175.800 -0.593 0.000 1.292 203 F CA -2.862 54.933 58.000 -0.342 0.000 1.184 203 F CB 0.188 39.103 39.000 -0.141 0.000 1.426 203 F HN -0.042 nan 8.300 nan 0.000 0.559 204 P HA 0.117 nan 4.420 nan 0.000 0.237 204 P C 0.630 177.552 177.300 -0.631 0.000 1.788 204 P CA 0.330 62.422 63.100 -1.679 0.000 1.061 204 P CB 0.330 31.094 31.700 -1.560 0.000 1.967 205 G N 1.952 110.646 108.800 -0.178 0.000 2.594 205 G HA2 0.039 3.999 3.960 0.000 0.000 0.243 205 G HA3 0.039 3.999 3.960 0.000 0.000 0.243 205 G C 0.487 175.544 174.900 0.262 0.000 1.229 205 G CA -0.340 44.807 45.100 0.079 0.000 0.843 205 G HN 0.241 nan 8.290 nan 0.000 0.578 206 D N -1.053 119.418 120.400 0.117 0.000 2.380 206 D HA 0.087 4.727 4.640 0.000 0.000 0.212 206 D C 1.321 177.654 176.300 0.055 0.000 1.021 206 D CA 1.078 55.144 54.000 0.109 0.000 0.884 206 D CB 0.581 41.415 40.800 0.056 0.000 1.001 206 D HN 0.469 nan 8.370 nan 0.000 0.506 207 S N -0.895 114.812 115.700 0.011 0.000 2.688 207 S HA 0.295 4.765 4.470 0.000 0.000 0.275 207 S C 0.649 175.208 174.600 -0.067 0.000 1.175 207 S CA -0.769 57.414 58.200 -0.029 0.000 0.818 207 S CB 2.324 65.492 63.200 -0.053 0.000 1.157 207 S HN -0.183 nan 8.310 nan 0.000 0.482 208 E N -0.242 119.906 120.200 -0.086 0.000 2.085 208 E HA -0.130 4.220 4.350 0.000 0.000 0.194 208 E C 1.619 178.093 176.600 -0.210 0.000 0.994 208 E CA 1.390 57.720 56.400 -0.117 0.000 0.801 208 E CB -0.275 29.365 29.700 -0.100 0.000 0.743 208 E HN 0.550 nan 8.360 nan 0.000 0.453 209 I N 1.509 121.925 120.570 -0.257 0.000 2.353 209 I HA -0.201 3.969 4.170 0.000 0.000 0.248 209 I C 1.870 177.629 176.117 -0.597 0.000 1.119 209 I CA 1.489 62.503 61.300 -0.477 0.000 1.417 209 I CB -0.101 37.636 38.000 -0.438 0.000 1.078 209 I HN -0.045 nan 8.210 nan 0.000 0.421 210 D N -0.510 119.692 120.400 -0.331 0.000 2.117 210 D HA -0.269 4.371 4.640 0.000 0.000 0.198 210 D C 2.137 178.315 176.300 -0.205 0.000 0.982 210 D CA 1.284 55.151 54.000 -0.222 0.000 0.828 210 D CB -0.118 40.624 40.800 -0.097 0.000 0.967 210 D HN 0.356 nan 8.370 nan 0.000 0.464 211 Q N -0.127 119.564 119.800 -0.182 0.000 2.030 211 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 211 Q C 2.102 177.920 176.000 -0.302 0.000 0.986 211 Q CA 1.343 57.053 55.803 -0.155 0.000 0.843 211 Q CB -0.834 27.855 28.738 -0.083 0.000 0.904 211 Q HN 0.398 nan 8.270 nan 0.000 0.420 212 L N -0.461 120.516 121.223 -0.410 0.000 2.012 212 L HA -0.145 4.195 4.340 0.000 0.000 0.210 212 L C 2.004 178.395 176.870 -0.800 0.000 1.073 212 L CA 1.788 56.239 54.840 -0.649 0.000 0.748 212 L CB -0.731 40.929 42.059 -0.666 0.000 0.891 212 L HN 0.273 nan 8.230 nan 0.000 0.431 213 F N 0.019 119.546 119.950 -0.705 0.000 2.234 213 F HA -0.068 4.459 4.527 0.000 0.000 0.299 213 F C 2.602 178.048 175.800 -0.589 0.000 1.087 213 F CA 0.875 58.497 58.000 -0.629 0.000 1.340 213 F CB -0.972 37.801 39.000 -0.377 0.000 1.031 213 F HN 0.144 nan 8.300 nan 0.000 0.500 214 R N 0.221 120.578 120.500 -0.238 0.000 2.096 214 R HA -0.143 4.197 4.340 0.000 0.000 0.235 214 R C 2.225 178.407 176.300 -0.197 0.000 1.127 214 R CA 1.344 57.338 56.100 -0.177 0.000 0.968 214 R CB -0.720 29.548 30.300 -0.053 0.000 0.861 214 R HN 0.317 nan 8.270 nan 0.000 0.440 215 I N 0.089 120.379 120.570 -0.467 0.000 2.202 215 I HA -0.239 3.931 4.170 0.000 0.000 0.242 215 I C 1.971 178.081 176.117 -0.011 0.000 1.091 215 I CA 1.129 62.058 61.300 -0.619 0.000 1.368 215 I CB -0.342 37.273 38.000 -0.641 0.000 1.058 215 I HN -0.031 nan 8.210 nan 0.000 0.410 216 F N 1.082 120.985 119.950 -0.078 0.000 2.171 216 F HA -0.142 4.385 4.527 0.000 0.000 0.300 216 F C 2.591 178.301 175.800 -0.151 0.000 1.090 216 F CA 1.149 59.155 58.000 0.011 0.000 1.293 216 F CB -1.146 37.852 39.000 -0.003 0.000 1.013 216 F HN -0.009 nan 8.300 nan 0.000 0.486 217 R N -0.643 119.653 120.500 -0.340 0.000 2.285 217 R HA -0.069 4.271 4.340 0.000 0.000 0.213 217 R C 1.422 177.635 176.300 -0.145 0.000 1.068 217 R CA 1.422 57.175 56.100 -0.578 0.000 1.004 217 R CB -0.088 29.730 30.300 -0.803 0.000 0.873 217 R HN 0.210 nan 8.270 nan 0.000 0.467 218 T N -0.807 113.764 114.554 0.028 0.000 3.026 218 T HA 0.165 4.515 4.350 0.000 0.000 0.245 218 T C 1.240 176.037 174.700 0.161 0.000 1.004 218 T CA 0.163 62.323 62.100 0.099 0.000 1.069 218 T CB 0.418 69.428 68.868 0.236 0.000 1.005 218 T HN 0.084 nan 8.240 nan 0.000 0.472 219 L N 0.759 122.132 121.223 0.251 0.000 2.640 219 L HA 0.451 4.791 4.340 0.000 0.000 0.230 219 L C 1.029 178.139 176.870 0.400 0.000 1.123 219 L CA -0.240 54.787 54.840 0.311 0.000 0.900 219 L CB 0.005 42.196 42.059 0.219 0.000 1.146 219 L HN 0.404 nan 8.230 nan 0.000 0.484 220 G N 0.349 109.365 108.800 0.359 0.000 2.719 220 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 220 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 220 G C -0.284 174.773 174.900 0.262 0.000 1.201 220 G CA -0.855 44.429 45.100 0.307 0.000 0.768 220 G HN -0.073 nan 8.290 nan 0.000 0.629 221 T N 4.998 119.606 114.554 0.090 0.000 2.799 221 T HA 0.474 4.824 4.350 0.000 0.000 0.296 221 T C -1.181 173.334 174.700 -0.307 0.000 0.947 221 T CA 0.176 62.088 62.100 -0.313 0.000 1.141 221 T CB 1.082 69.802 68.868 -0.247 0.000 0.891 221 T HN 0.652 nan 8.240 nan 0.000 0.533 222 P HA 0.286 nan 4.420 nan 0.000 0.271 222 P C -1.010 176.172 177.300 -0.196 0.000 1.218 222 P CA -0.438 62.427 63.100 -0.392 0.000 0.780 222 P CB 0.800 32.116 31.700 -0.640 0.000 0.901 223 D N -0.475 119.864 120.400 -0.101 0.000 2.531 223 D HA 0.172 4.812 4.640 0.000 0.000 0.244 223 D C 0.832 177.091 176.300 -0.068 0.000 1.090 223 D CA -0.745 53.203 54.000 -0.087 0.000 0.989 223 D CB 0.419 41.192 40.800 -0.045 0.000 1.433 223 D HN 0.079 nan 8.370 nan 0.000 0.492 224 E N -0.181 119.960 120.200 -0.100 0.000 2.284 224 E HA -0.118 4.232 4.350 0.000 0.000 0.200 224 E C 1.819 178.425 176.600 0.011 0.000 1.008 224 E CA 0.722 57.079 56.400 -0.072 0.000 0.829 224 E CB -0.139 29.511 29.700 -0.083 0.000 0.744 224 E HN 0.418 nan 8.360 nan 0.000 0.491 225 V N 0.011 119.941 119.914 0.026 0.000 2.446 225 V HA -0.127 3.993 4.120 0.000 0.000 0.244 225 V C 2.366 178.524 176.094 0.107 0.000 1.039 225 V CA 0.923 63.257 62.300 0.057 0.000 1.045 225 V CB -0.150 31.697 31.823 0.041 0.000 0.681 225 V HN 0.053 nan 8.190 nan 0.000 0.459 226 V N -1.794 118.194 119.914 0.122 0.000 2.788 226 V HA -0.015 4.105 4.120 0.000 0.000 0.251 226 V C 0.641 176.925 176.094 0.317 0.000 1.068 226 V CA 0.898 63.309 62.300 0.184 0.000 1.090 226 V CB -0.004 31.912 31.823 0.155 0.000 0.710 226 V HN 0.727 nan 8.190 nan 0.000 0.467 227 W N 1.858 123.178 121.300 0.034 0.000 2.362 227 W HA 0.448 5.108 4.660 0.000 0.000 0.286 227 W C -3.298 173.217 176.519 -0.007 0.000 1.036 227 W CA -3.421 53.953 57.345 0.049 0.000 1.236 227 W CB 0.627 30.102 29.460 0.026 0.000 1.142 227 W HN 0.047 nan 8.180 nan 0.000 0.317 228 P HA 0.181 nan 4.420 nan 0.000 0.260 228 P C 0.932 178.256 177.300 0.038 0.000 1.172 228 P CA 2.855 66.031 63.100 0.126 0.000 0.760 228 P CB 0.611 32.392 31.700 0.136 0.000 0.773 229 G N 2.025 110.757 108.800 -0.114 0.000 2.179 229 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 229 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 229 G C 1.063 175.703 174.900 -0.432 0.000 0.977 229 G CA 0.199 45.181 45.100 -0.197 0.000 0.641 229 G HN 0.518 nan 8.290 nan 0.000 0.533 230 V N 1.722 121.206 119.914 -0.717 0.000 2.392 230 V HA -0.113 4.007 4.120 0.000 0.000 0.249 230 V C 2.905 178.386 176.094 -1.022 0.000 1.059 230 V CA 3.765 65.385 62.300 -1.132 0.000 1.051 230 V CB -0.451 30.558 31.823 -1.356 0.000 0.658 230 V HN 1.156 nan 8.190 nan 0.000 0.455 231 T N -3.585 110.357 114.554 -1.020 0.000 3.215 231 T HA 0.051 4.401 4.350 0.000 0.000 0.254 231 T C 1.357 175.682 174.700 -0.626 0.000 1.149 231 T CA 1.018 62.299 62.100 -1.365 0.000 1.042 231 T CB 0.031 68.386 68.868 -0.854 0.000 0.966 231 T HN 0.443 nan 8.240 nan 0.000 0.534 232 S N 0.403 115.843 115.700 -0.433 0.000 2.559 232 S HA 0.416 4.886 4.470 0.000 0.000 0.226 232 S C 0.569 175.071 174.600 -0.164 0.000 1.000 232 S CA -0.478 57.588 58.200 -0.224 0.000 0.948 232 S CB -0.074 63.023 63.200 -0.172 0.000 0.870 232 S HN 0.506 nan 8.310 nan 0.000 0.497 233 M N 2.074 121.552 119.600 -0.204 0.000 2.243 233 M HA 0.170 4.650 4.480 0.000 0.000 0.341 233 M C -1.657 174.626 176.300 -0.028 0.000 1.130 233 M CA -1.801 53.432 55.300 -0.111 0.000 1.162 233 M CB -0.064 32.449 32.600 -0.145 0.000 1.497 233 M HN -0.127 nan 8.290 nan 0.000 0.456 234 P HA -0.228 nan 4.420 nan 0.000 0.214 234 P C 0.197 177.498 177.300 0.000 0.000 1.164 234 P CA 1.525 64.613 63.100 -0.020 0.000 0.942 234 P CB 0.058 31.738 31.700 -0.033 0.000 0.791 235 D N -2.725 117.688 120.400 0.023 0.000 2.325 235 D HA -0.009 4.631 4.640 0.000 0.000 0.234 235 D C 0.150 176.493 176.300 0.072 0.000 1.122 235 D CA 0.066 54.089 54.000 0.037 0.000 0.850 235 D CB -0.701 40.126 40.800 0.045 0.000 0.921 235 D HN 0.280 nan 8.370 nan 0.000 0.513 236 Y N 1.778 122.029 120.300 -0.081 0.000 2.316 236 Y HA 0.229 4.779 4.550 0.000 0.000 0.331 236 Y C -0.114 175.520 175.900 -0.443 0.000 1.083 236 Y CA -0.455 57.538 58.100 -0.179 0.000 1.206 236 Y CB 0.619 38.984 38.460 -0.159 0.000 1.195 236 Y HN -0.356 nan 8.280 nan 0.000 0.497 237 K N 8.406 127.774 120.400 -1.721 0.000 2.323 237 K HA 0.264 4.584 4.320 0.000 0.000 0.259 237 K C -2.096 173.641 176.600 -1.439 0.000 0.947 237 K CA -1.963 53.559 56.287 -1.276 0.000 0.819 237 K CB 1.848 33.731 32.500 -1.027 0.000 1.109 237 K HN 0.444 nan 8.250 nan 0.000 0.429 238 P HA -0.137 nan 4.420 nan 0.000 0.230 238 P C 0.642 177.804 177.300 -0.231 0.000 1.158 238 P CA 0.930 63.875 63.100 -0.258 0.000 0.769 238 P CB 0.244 31.922 31.700 -0.037 0.000 0.807 239 S N -1.826 113.712 115.700 -0.271 0.000 2.650 239 S HA 0.039 4.509 4.470 0.000 0.000 0.219 239 S C 0.585 175.196 174.600 0.018 0.000 0.960 239 S CA -0.530 57.604 58.200 -0.110 0.000 0.925 239 S CB -1.091 62.064 63.200 -0.075 0.000 0.775 239 S HN -0.192 nan 8.310 nan 0.000 0.525 240 F N 3.540 123.405 119.950 -0.142 0.000 2.572 240 F HA 0.397 4.924 4.527 0.000 0.000 0.370 240 F C -1.922 173.745 175.800 -0.221 0.000 1.103 240 F CA -2.786 55.155 58.000 -0.097 0.000 1.286 240 F CB -0.639 38.297 39.000 -0.107 0.000 1.105 240 F HN 0.078 nan 8.300 nan 0.000 0.583 241 P HA 0.066 nan 4.420 nan 0.000 0.269 241 P C -0.760 176.190 177.300 -0.582 0.000 1.209 241 P CA -0.368 62.359 63.100 -0.621 0.000 0.776 241 P CB 0.489 31.412 31.700 -1.295 0.000 0.876 242 K N 3.512 123.609 120.400 -0.505 0.000 2.268 242 K HA 0.174 4.494 4.320 0.000 0.000 0.276 242 K C -0.871 175.548 176.600 -0.303 0.000 1.080 242 K CA -0.454 55.659 56.287 -0.290 0.000 0.910 242 K CB 0.330 32.723 32.500 -0.179 0.000 1.163 242 K HN 0.433 nan 8.250 nan 0.000 0.465 243 W N 2.039 123.288 121.300 -0.086 0.000 2.509 243 W HA 0.511 5.171 4.660 -0.000 0.000 0.351 243 W C 0.065 176.582 176.519 -0.004 0.000 1.107 243 W CA -0.956 56.367 57.345 -0.035 0.000 1.264 243 W CB 1.673 31.128 29.460 -0.009 0.000 1.312 243 W HN 0.555 nan 8.180 nan 0.000 0.608 244 A N 1.935 124.918 122.820 0.271 0.000 2.282 244 A HA 0.549 4.869 4.320 0.000 0.000 0.319 244 A C -0.131 177.565 177.584 0.188 0.000 1.121 244 A CA -0.807 51.334 52.037 0.174 0.000 0.836 244 A CB 0.781 19.854 19.000 0.122 0.000 1.146 244 A HN 0.638 nan 8.150 nan 0.000 0.494 245 R N 1.453 122.052 120.500 0.164 0.000 2.296 245 R HA 0.118 4.458 4.340 0.000 0.000 0.323 245 R C -0.296 176.094 176.300 0.150 0.000 1.067 245 R CA -0.360 55.848 56.100 0.180 0.000 0.946 245 R CB 0.238 30.647 30.300 0.182 0.000 0.991 245 R HN 0.767 nan 8.270 nan 0.000 0.448 246 Q N 2.017 121.896 119.800 0.131 0.000 2.584 246 Q HA -0.058 4.282 4.340 0.000 0.000 0.235 246 Q C -0.576 175.495 176.000 0.119 0.000 1.079 246 Q CA 0.460 56.313 55.803 0.083 0.000 0.977 246 Q CB 0.439 29.187 28.738 0.015 0.000 1.293 246 Q HN 0.591 nan 8.270 nan 0.000 0.553 247 D N -0.787 119.663 120.400 0.082 0.000 2.256 247 D HA 0.110 4.750 4.640 0.000 0.000 0.250 247 D C 0.167 176.541 176.300 0.124 0.000 1.093 247 D CA -0.182 53.890 54.000 0.121 0.000 0.882 247 D CB 0.396 41.238 40.800 0.069 0.000 1.185 247 D HN 0.269 nan 8.370 nan 0.000 0.437 248 F N 1.307 121.234 119.950 -0.037 0.000 2.293 248 F HA -0.107 4.420 4.527 0.000 0.000 0.300 248 F C 2.628 178.382 175.800 -0.076 0.000 1.086 248 F CA 0.983 58.942 58.000 -0.067 0.000 1.375 248 F CB -0.378 38.579 39.000 -0.071 0.000 1.045 248 F HN 0.450 nan 8.300 nan 0.000 0.516 249 S N -0.599 115.162 115.700 0.102 0.000 2.442 249 S HA -0.172 4.298 4.470 0.000 0.000 0.236 249 S C 1.718 176.301 174.600 -0.029 0.000 1.007 249 S CA 1.010 59.227 58.200 0.029 0.000 0.965 249 S CB -0.403 62.816 63.200 0.030 0.000 0.773 249 S HN 0.435 nan 8.310 nan 0.000 0.504 250 K N 0.219 120.590 120.400 -0.049 0.000 2.348 250 K HA 0.272 4.592 4.320 0.000 0.000 0.194 250 K C 1.733 178.239 176.600 -0.157 0.000 1.052 250 K CA 0.501 56.737 56.287 -0.084 0.000 1.004 250 K CB 0.134 32.598 32.500 -0.059 0.000 0.873 250 K HN 0.230 nan 8.250 nan 0.000 0.523 251 V N 1.373 121.142 119.914 -0.241 0.000 2.407 251 V HA -0.086 4.034 4.120 0.000 0.000 0.245 251 V C 1.120 176.996 176.094 -0.362 0.000 1.041 251 V CA 1.029 63.103 62.300 -0.377 0.000 1.040 251 V CB 0.240 31.658 31.823 -0.675 0.000 0.671 251 V HN 0.125 nan 8.190 nan 0.000 0.455 252 V N -3.273 116.452 119.914 -0.316 0.000 2.384 252 V HA 0.420 4.540 4.120 0.000 0.000 0.257 252 V C -2.001 173.994 176.094 -0.164 0.000 0.969 252 V CA -1.524 60.613 62.300 -0.271 0.000 0.910 252 V CB 0.531 32.150 31.823 -0.341 0.000 1.150 252 V HN 0.173 nan 8.190 nan 0.000 0.481 253 P HA -0.095 nan 4.420 nan 0.000 0.215 253 P C -0.939 176.325 177.300 -0.060 0.000 1.163 253 P CA 2.157 65.208 63.100 -0.082 0.000 0.894 253 P CB -0.889 30.763 31.700 -0.080 0.000 0.791 254 P HA -0.007 nan 4.420 nan 0.000 0.244 254 P C -0.045 177.245 177.300 -0.017 0.000 1.211 254 P CA 0.606 63.683 63.100 -0.038 0.000 0.760 254 P CB -0.081 31.593 31.700 -0.043 0.000 0.961 255 L N 2.021 123.224 121.223 -0.034 0.000 2.325 255 L HA 0.235 4.575 4.340 0.000 0.000 0.279 255 L C 0.894 177.786 176.870 0.036 0.000 1.054 255 L CA -0.435 54.406 54.840 0.001 0.000 0.804 255 L CB 0.825 42.839 42.059 -0.075 0.000 1.200 255 L HN -0.053 nan 8.230 nan 0.000 0.436 256 D N 1.934 122.386 120.400 0.087 0.000 2.447 256 D HA -0.007 4.633 4.640 0.000 0.000 0.265 256 D C 0.647 176.995 176.300 0.081 0.000 1.250 256 D CA -0.407 53.643 54.000 0.082 0.000 1.046 256 D CB 0.503 41.365 40.800 0.103 0.000 1.095 256 D HN 0.656 nan 8.370 nan 0.000 0.555 257 E N -0.390 119.854 120.200 0.074 0.000 2.097 257 E HA -0.238 4.112 4.350 0.000 0.000 0.196 257 E C 1.148 177.806 176.600 0.096 0.000 1.000 257 E CA 1.551 57.991 56.400 0.067 0.000 0.804 257 E CB 0.082 29.815 29.700 0.055 0.000 0.740 257 E HN 0.345 nan 8.360 nan 0.000 0.454 258 D N -0.509 119.986 120.400 0.159 0.000 2.097 258 D HA -0.112 4.528 4.640 0.000 0.000 0.197 258 D C 1.889 178.266 176.300 0.128 0.000 0.984 258 D CA 1.335 55.495 54.000 0.268 0.000 0.826 258 D CB -0.747 40.272 40.800 0.364 0.000 0.973 258 D HN 0.368 nan 8.370 nan 0.000 0.460 259 G N 1.080 109.934 108.800 0.090 0.000 2.476 259 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 259 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 259 G C 1.712 176.505 174.900 -0.178 0.000 1.164 259 G CA 0.571 45.495 45.100 -0.294 0.000 0.768 259 G HN 0.231 nan 8.290 nan 0.000 0.560 260 R N 0.147 120.621 120.500 -0.043 0.000 2.096 260 R HA -0.030 4.310 4.340 0.000 0.000 0.235 260 R C 2.910 179.148 176.300 -0.103 0.000 1.127 260 R CA 1.265 57.375 56.100 0.016 0.000 0.968 260 R CB -0.530 29.807 30.300 0.062 0.000 0.861 260 R HN 0.418 nan 8.270 nan 0.000 0.440 261 S N 1.106 116.755 115.700 -0.085 0.000 2.353 261 S HA -0.149 4.321 4.470 0.000 0.000 0.222 261 S C 1.923 176.407 174.600 -0.194 0.000 1.035 261 S CA 1.136 59.291 58.200 -0.074 0.000 1.025 261 S CB -0.198 63.096 63.200 0.156 0.000 0.902 261 S HN 0.205 nan 8.310 nan 0.000 0.440 262 L N 1.476 122.436 121.223 -0.438 0.000 1.970 262 L HA -0.004 4.336 4.340 0.000 0.000 0.212 262 L C 2.300 179.055 176.870 -0.192 0.000 1.071 262 L CA 2.034 56.541 54.840 -0.553 0.000 0.751 262 L CB -1.061 40.526 42.059 -0.785 0.000 0.889 262 L HN 0.475 nan 8.230 nan 0.000 0.432 263 L N -0.518 120.676 121.223 -0.048 0.000 2.043 263 L HA -0.245 4.095 4.340 0.000 0.000 0.212 263 L C 2.731 179.641 176.870 0.067 0.000 1.075 263 L CA 2.341 57.240 54.840 0.097 0.000 0.752 263 L CB -0.970 41.155 42.059 0.110 0.000 0.891 263 L HN 0.633 nan 8.230 nan 0.000 0.432 264 S N -1.675 113.972 115.700 -0.088 0.000 2.399 264 S HA -0.239 4.231 4.470 0.000 0.000 0.231 264 S C 1.858 176.403 174.600 -0.092 0.000 1.022 264 S CA 1.216 59.244 58.200 -0.288 0.000 0.983 264 S CB -0.657 62.086 63.200 -0.762 0.000 0.803 264 S HN 0.696 nan 8.310 nan 0.000 0.480 265 Q N 0.343 120.116 119.800 -0.044 0.000 2.172 265 Q HA 0.190 4.530 4.340 0.000 0.000 0.200 265 Q C 2.154 178.201 176.000 0.079 0.000 0.964 265 Q CA 1.104 56.942 55.803 0.059 0.000 0.855 265 Q CB -0.302 28.461 28.738 0.041 0.000 0.918 265 Q HN 0.607 nan 8.270 nan 0.000 0.444 266 M N -0.084 119.534 119.600 0.030 0.000 2.492 266 M HA -0.035 4.445 4.480 0.000 0.000 0.262 266 M C 1.062 177.364 176.300 0.003 0.000 1.090 266 M CA 0.985 56.306 55.300 0.034 0.000 1.110 266 M CB 0.347 32.954 32.600 0.012 0.000 1.407 266 M HN 0.152 nan 8.290 nan 0.000 0.470 267 L N -1.255 119.949 121.223 -0.032 0.000 2.910 267 L HA 0.179 4.519 4.340 0.000 0.000 0.252 267 L C 0.620 177.548 176.870 0.097 0.000 1.195 267 L CA -0.425 54.322 54.840 -0.155 0.000 1.003 267 L CB -0.319 41.566 42.059 -0.289 0.000 1.328 267 L HN 0.183 nan 8.230 nan 0.000 0.540 268 H N -0.206 118.894 119.070 0.051 0.000 3.001 268 H HA -0.093 4.463 4.556 0.000 0.000 0.334 268 H C 0.470 175.820 175.328 0.037 0.000 1.034 268 H CA 0.912 56.982 56.048 0.037 0.000 1.420 268 H CB 0.853 30.630 29.762 0.025 0.000 1.405 268 H HN 0.059 nan 8.280 nan 0.000 0.593 269 Y N 1.686 122.043 120.300 0.095 0.000 2.089 269 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 269 Y C 1.483 176.935 175.900 -0.746 0.000 1.139 269 Y CA 1.675 59.678 58.100 -0.162 0.000 1.123 269 Y CB -0.194 38.268 38.460 0.003 0.000 0.980 269 Y HN 0.610 nan 8.280 nan 0.000 0.493 270 D N 1.741 121.945 120.400 -0.327 0.000 2.389 270 D HA -0.024 4.616 4.640 0.000 0.000 0.263 270 D C -1.659 174.440 176.300 -0.334 0.000 1.255 270 D CA -1.500 52.105 54.000 -0.657 0.000 0.914 270 D CB 0.974 41.669 40.800 -0.174 0.000 1.116 270 D HN 0.122 nan 8.370 nan 0.000 0.502 271 P HA -0.178 nan 4.420 nan 0.000 0.217 271 P C 0.837 178.096 177.300 -0.068 0.000 1.148 271 P CA 0.876 63.903 63.100 -0.123 0.000 0.828 271 P CB 0.419 32.083 31.700 -0.061 0.000 0.783 272 N N -0.064 118.598 118.700 -0.062 0.000 2.309 272 N HA -0.091 4.649 4.740 0.000 0.000 0.182 272 N C 1.474 176.937 175.510 -0.079 0.000 1.018 272 N CA 1.003 54.032 53.050 -0.035 0.000 0.876 272 N CB -0.138 38.351 38.487 0.003 0.000 0.972 272 N HN 0.232 nan 8.380 nan 0.000 0.434 273 K N 0.801 121.099 120.400 -0.171 0.000 2.361 273 K HA 0.083 4.403 4.320 0.000 0.000 0.194 273 K C 0.644 177.034 176.600 -0.349 0.000 1.032 273 K CA -0.180 55.920 56.287 -0.313 0.000 1.048 273 K CB 0.408 32.578 32.500 -0.549 0.000 0.842 273 K HN 0.138 nan 8.250 nan 0.000 0.526 274 R N 1.941 122.328 120.500 -0.190 0.000 2.484 274 R HA 0.070 4.410 4.340 0.000 0.000 0.293 274 R C 0.179 176.481 176.300 0.003 0.000 1.023 274 R CA -0.032 56.051 56.100 -0.029 0.000 1.037 274 R CB 0.071 30.414 30.300 0.071 0.000 0.951 274 R HN 0.065 nan 8.270 nan 0.000 0.418 275 I N 3.819 124.410 120.570 0.035 0.000 2.880 275 I HA -0.126 4.044 4.170 0.000 0.000 0.296 275 I C 0.321 176.487 176.117 0.081 0.000 1.220 275 I CA 0.671 62.006 61.300 0.058 0.000 1.435 275 I CB 0.632 38.678 38.000 0.077 0.000 1.339 275 I HN 0.837 nan 8.210 nan 0.000 0.583 276 S N 5.821 121.574 115.700 0.088 0.000 2.632 276 S HA 0.438 4.908 4.470 0.000 0.000 0.271 276 S C 0.970 175.636 174.600 0.110 0.000 1.260 276 S CA -0.240 58.029 58.200 0.114 0.000 1.010 276 S CB 1.751 65.019 63.200 0.114 0.000 0.965 276 S HN 0.787 nan 8.310 nan 0.000 0.534 277 A N 1.560 124.445 122.820 0.108 0.000 1.933 277 A HA -0.096 4.224 4.320 0.000 0.000 0.218 277 A C 2.151 179.758 177.584 0.038 0.000 1.175 277 A CA 1.735 53.796 52.037 0.040 0.000 0.628 277 A CB -0.911 18.058 19.000 -0.052 0.000 0.814 277 A HN 0.948 nan 8.150 nan 0.000 0.444 278 K N -0.245 120.193 120.400 0.064 0.000 1.991 278 K HA -0.163 4.157 4.320 0.000 0.000 0.212 278 K C 2.145 178.795 176.600 0.084 0.000 1.049 278 K CA 1.514 57.839 56.287 0.064 0.000 0.932 278 K CB -0.375 32.174 32.500 0.082 0.000 0.717 278 K HN 0.362 nan 8.250 nan 0.000 0.441 279 A N 0.751 123.632 122.820 0.102 0.000 2.015 279 A HA -0.036 4.284 4.320 0.000 0.000 0.219 279 A C 2.234 179.927 177.584 0.182 0.000 1.163 279 A CA 1.670 53.783 52.037 0.126 0.000 0.646 279 A CB -0.574 18.492 19.000 0.111 0.000 0.806 279 A HN 0.518 nan 8.150 nan 0.000 0.448 280 A N -0.152 122.776 122.820 0.180 0.000 1.972 280 A HA -0.016 4.304 4.320 0.000 0.000 0.219 280 A C 2.040 179.874 177.584 0.416 0.000 1.169 280 A CA 1.342 53.542 52.037 0.271 0.000 0.635 280 A CB -0.536 18.585 19.000 0.202 0.000 0.810 280 A HN 0.476 nan 8.150 nan 0.000 0.446 281 L N -1.041 120.313 121.223 0.218 0.000 2.275 281 L HA -0.125 4.215 4.340 0.000 0.000 0.215 281 L C 2.555 179.628 176.870 0.337 0.000 1.119 281 L CA 0.804 55.737 54.840 0.156 0.000 0.790 281 L CB -0.257 41.784 42.059 -0.030 0.000 0.919 281 L HN 0.427 nan 8.230 nan 0.000 0.443 282 A N -2.346 120.650 122.820 0.293 0.000 2.307 282 A HA -0.019 4.301 4.320 0.000 0.000 0.218 282 A C 0.756 178.501 177.584 0.270 0.000 1.228 282 A CA -0.162 52.020 52.037 0.243 0.000 0.857 282 A CB -0.569 18.525 19.000 0.158 0.000 0.897 282 A HN 0.274 nan 8.150 nan 0.000 0.495 283 H N 1.223 120.482 119.070 0.314 0.000 2.683 283 H HA 0.141 4.697 4.556 0.000 0.000 0.339 283 H C -1.550 173.903 175.328 0.207 0.000 1.081 283 H CA -1.285 54.905 56.048 0.236 0.000 1.432 283 H CB 1.466 31.360 29.762 0.221 0.000 1.462 283 H HN 0.087 nan 8.280 nan 0.000 0.557 284 P HA -0.210 nan 4.420 nan 0.000 0.220 284 P C 1.516 178.881 177.300 0.107 0.000 1.144 284 P CA 0.847 63.938 63.100 -0.015 0.000 0.800 284 P CB -0.188 31.434 31.700 -0.129 0.000 0.772 285 F N 0.731 120.759 119.950 0.130 0.000 2.202 285 F HA -0.147 4.380 4.527 0.000 0.000 0.301 285 F C 1.475 177.096 175.800 -0.298 0.000 1.082 285 F CA 1.368 59.286 58.000 -0.137 0.000 1.313 285 F CB -0.771 37.998 39.000 -0.386 0.000 1.024 285 F HN -0.258 nan 8.300 nan 0.000 0.495 286 F N 0.034 119.981 119.950 -0.005 0.000 2.732 286 F HA 0.132 4.659 4.527 0.000 0.000 0.303 286 F C 2.119 177.771 175.800 -0.246 0.000 1.110 286 F CA 0.167 58.026 58.000 -0.236 0.000 1.355 286 F CB -1.020 37.941 39.000 -0.064 0.000 1.081 286 F HN 0.013 nan 8.300 nan 0.000 0.565 287 Q N 1.789 121.571 119.800 -0.030 0.000 2.197 287 Q HA -0.239 4.101 4.340 0.000 0.000 0.207 287 Q C 0.919 176.862 176.000 -0.095 0.000 0.984 287 Q CA 2.406 58.184 55.803 -0.041 0.000 0.869 287 Q CB -0.330 28.388 28.738 -0.035 0.000 0.906 287 Q HN 0.550 nan 8.270 nan 0.000 0.426 288 D N -2.098 118.212 120.400 -0.151 0.000 2.479 288 D HA 0.100 4.740 4.640 0.000 0.000 0.218 288 D C -0.026 176.159 176.300 -0.191 0.000 1.177 288 D CA -0.304 53.606 54.000 -0.149 0.000 0.830 288 D CB -0.050 40.672 40.800 -0.130 0.000 1.014 288 D HN 0.095 nan 8.370 nan 0.000 0.503 289 V N 1.387 121.144 119.914 -0.261 0.000 2.953 289 V HA 0.217 4.337 4.120 0.000 0.000 0.304 289 V C 0.460 176.417 176.094 -0.228 0.000 1.138 289 V CA 1.351 63.469 62.300 -0.302 0.000 1.266 289 V CB 0.640 32.123 31.823 -0.568 0.000 0.923 289 V HN 0.652 nan 8.190 nan 0.000 0.505 290 T N 3.203 117.662 114.554 -0.157 0.000 2.669 290 T HA 0.492 4.842 4.350 0.000 0.000 0.283 290 T C -0.553 174.118 174.700 -0.048 0.000 1.019 290 T CA -0.753 61.291 62.100 -0.093 0.000 1.039 290 T CB 1.611 70.435 68.868 -0.073 0.000 1.374 290 T HN 0.704 nan 8.240 nan 0.000 0.523 291 K N 1.757 122.143 120.400 -0.022 0.000 2.753 291 K HA 0.431 4.751 4.320 0.000 0.000 0.185 291 K C -2.710 173.885 176.600 -0.008 0.000 1.071 291 K CA -1.585 54.705 56.287 0.006 0.000 0.999 291 K CB 0.454 32.975 32.500 0.035 0.000 1.244 291 K HN 0.400 nan 8.250 nan 0.000 0.594 292 P HA -0.001 nan 4.420 nan 0.000 0.272 292 P C -0.775 176.508 177.300 -0.029 0.000 1.240 292 P CA -0.647 62.432 63.100 -0.035 0.000 0.791 292 P CB 0.744 32.413 31.700 -0.053 0.000 0.978 293 V N -1.217 118.690 119.914 -0.012 0.000 2.532 293 V HA 0.649 4.769 4.120 0.000 0.000 0.295 293 V C -2.180 173.924 176.094 0.017 0.000 1.041 293 V CA -2.146 60.155 62.300 0.001 0.000 0.926 293 V CB 0.924 32.749 31.823 0.003 0.000 0.992 293 V HN 0.470 nan 8.190 nan 0.000 0.457 294 P HA 0.245 nan 4.420 nan 0.000 0.279 294 P C -0.764 176.651 177.300 0.192 0.000 1.252 294 P CA -0.285 62.867 63.100 0.085 0.000 0.811 294 P CB 0.655 32.256 31.700 -0.165 0.000 1.035 295 H N 2.499 121.696 119.070 0.212 0.000 2.820 295 H HA 0.291 4.847 4.556 0.000 0.000 0.248 295 H C -0.304 175.173 175.328 0.249 0.000 1.714 295 H CA -0.590 55.559 56.048 0.169 0.000 1.334 295 H CB -0.482 29.362 29.762 0.137 0.000 1.693 295 H HN 0.244 nan 8.280 nan 0.000 0.548 296 L N 5.248 126.636 121.223 0.276 0.000 2.361 296 L HA 0.184 4.524 4.340 0.000 0.000 0.278 296 L C 0.529 177.478 176.870 0.132 0.000 1.113 296 L CA -0.050 54.897 54.840 0.177 0.000 0.849 296 L CB 0.642 42.735 42.059 0.057 0.000 1.155 296 L HN 0.590 nan 8.230 nan 0.000 0.452 297 R N 5.105 125.646 120.500 0.069 0.000 3.235 297 R HA 0.357 4.697 4.340 0.000 0.000 0.232 297 R C -0.340 176.000 176.300 0.067 0.000 1.475 297 R CA -0.318 55.800 56.100 0.029 0.000 1.405 297 R CB 0.063 30.330 30.300 -0.055 0.000 1.266 297 R HN 0.552 nan 8.270 nan 0.000 0.650 298 L N 0.000 121.274 121.223 0.084 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.896 54.840 0.094 0.000 0.813 298 L CB 0.000 42.125 42.059 0.111 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502