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 2x3n_1_A DATA FIRST_RESID 4 DATA SEQUENCE NHIDVLINGC GIGGAMLAYL LGRQGHRVVV VEQARREXXX NGADLLKPAG DATA SEQUENCE IRVVEAAGLL AEVTRRGGRV RHELEVYHDG ELLRYFNYSS VDARGYFILM DATA SEQUENCE PCESLRRLVL EKIDGEATVE MLFETRIEAV QRDERHAIDQ VRLNDGRVLR DATA SEQUENCE PRVVVGADGI ASYVRRRLLD IDVERRPYPS PMLVGTFALA PCVAERNRLY DATA SEQUENCE VDSQGGLAYF YPIGFDRARL VVSFPREEAR ELMADTRGES LRRRLQRFVG DATA SEQUENCE DESAEAIAAV TGTSRFKGIP IGYLNLDRYW ADNVAMLGDA IHNVHPITGQ DATA SEQUENCE GMNLAIEDAS ALADALDLAL RDACALEDAL AGYQAERFPV NQAIVSYGHA DATA SEQUENCE LATSLEDRQR FAGVFDT 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.433 175.510 -0.129 0.000 1.280 4 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 4 N CB 0.000 38.419 38.487 -0.114 0.000 1.341 5 H N 1.855 120.924 119.070 -0.002 0.000 2.803 5 H HA 0.449 5.004 4.556 -0.002 0.000 0.330 5 H C 0.571 175.898 175.328 -0.001 0.000 1.057 5 H CA 0.361 56.407 56.048 -0.002 0.000 1.458 5 H CB 1.592 31.354 29.762 -0.000 0.000 1.470 5 H HN 0.425 nan 8.280 nan 0.000 0.560 6 I N -0.950 119.680 120.570 0.099 0.000 3.145 6 I HA 0.311 4.480 4.170 -0.002 0.000 0.313 6 I C 0.048 176.195 176.117 0.051 0.000 1.122 6 I CA -0.936 60.400 61.300 0.061 0.000 0.987 6 I CB 2.269 40.285 38.000 0.026 0.000 1.236 6 I HN 0.198 nan 8.210 nan 0.000 0.453 7 D N 1.581 122.003 120.400 0.036 0.000 2.144 7 D HA 0.127 4.766 4.640 -0.002 0.000 0.207 7 D C 0.299 176.587 176.300 -0.020 0.000 0.970 7 D CA 1.621 55.627 54.000 0.009 0.000 0.853 7 D CB 0.525 41.335 40.800 0.017 0.000 1.007 7 D HN 0.312 nan 8.370 nan 0.000 0.469 8 V N 1.480 121.384 119.914 -0.016 0.000 2.623 8 V HA 0.270 4.389 4.120 -0.002 0.000 0.304 8 V C -0.831 175.251 176.094 -0.021 0.000 1.054 8 V CA -0.962 61.320 62.300 -0.031 0.000 0.882 8 V CB 2.633 34.426 31.823 -0.051 0.000 1.002 8 V HN -0.052 nan 8.190 nan 0.000 0.424 9 L N 6.313 127.524 121.223 -0.021 0.000 2.265 9 L HA 0.649 4.988 4.340 -0.002 0.000 0.289 9 L C -0.579 176.276 176.870 -0.025 0.000 1.033 9 L CA 0.259 55.085 54.840 -0.023 0.000 0.814 9 L CB 0.812 42.860 42.059 -0.018 0.000 1.203 9 L HN 0.567 nan 8.230 nan 0.000 0.423 10 I N 5.237 125.786 120.570 -0.034 0.000 2.330 10 I HA 0.276 4.445 4.170 -0.002 0.000 0.289 10 I C 0.118 176.211 176.117 -0.041 0.000 1.001 10 I CA -0.316 60.964 61.300 -0.033 0.000 1.193 10 I CB 1.058 39.037 38.000 -0.035 0.000 1.345 10 I HN 0.624 nan 8.210 nan 0.000 0.461 11 N N 5.854 124.542 118.700 -0.020 0.000 2.406 11 N HA 0.404 5.143 4.740 -0.002 0.000 0.251 11 N C -0.191 175.306 175.510 -0.023 0.000 1.069 11 N CA 0.163 53.200 53.050 -0.023 0.000 0.947 11 N CB 0.855 39.357 38.487 0.025 0.000 1.111 11 N HN 0.935 nan 8.380 nan 0.000 0.497 12 G N 2.312 111.084 108.800 -0.048 0.000 3.233 12 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.686 12 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.686 12 G C -0.461 174.419 174.900 -0.034 0.000 1.153 12 G CA -0.809 44.272 45.100 -0.032 0.000 0.853 12 G HN 0.627 nan 8.290 nan 0.000 0.582 13 C N 4.282 123.569 119.300 -0.022 0.000 2.534 13 C HA 0.722 5.181 4.460 -0.002 0.000 0.285 13 C C 1.596 176.624 174.990 0.063 0.000 1.505 13 C CA 0.556 59.578 59.018 0.007 0.000 1.715 13 C CB -1.617 26.103 27.740 -0.033 0.000 2.935 13 C HN 1.319 nan 8.230 nan 0.000 0.540 14 G N 0.661 109.485 108.800 0.041 0.000 2.489 14 G HA2 0.318 4.276 3.960 -0.002 0.000 0.271 14 G HA3 0.318 4.276 3.960 -0.002 0.000 0.271 14 G C 0.906 175.831 174.900 0.043 0.000 1.427 14 G CA -0.181 44.945 45.100 0.044 0.000 1.057 14 G HN 0.321 nan 8.290 nan 0.000 0.532 15 I N 0.562 121.155 120.570 0.037 0.000 2.226 15 I HA -0.030 4.138 4.170 -0.002 0.000 0.245 15 I C 2.663 178.805 176.117 0.041 0.000 1.100 15 I CA 2.238 63.561 61.300 0.039 0.000 1.374 15 I CB -0.678 37.343 38.000 0.035 0.000 1.057 15 I HN 0.438 nan 8.210 nan 0.000 0.413 16 G N -0.364 108.456 108.800 0.033 0.000 2.421 16 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.216 16 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.216 16 G C 1.712 176.631 174.900 0.031 0.000 1.171 16 G CA 0.605 45.725 45.100 0.033 0.000 0.775 16 G HN 0.556 nan 8.290 nan 0.000 0.543 17 G N 1.052 109.865 108.800 0.021 0.000 2.418 17 G HA2 0.053 4.011 3.960 -0.002 0.000 0.217 17 G HA3 0.053 4.011 3.960 -0.002 0.000 0.217 17 G C 2.052 176.971 174.900 0.030 0.000 1.158 17 G CA 1.584 46.692 45.100 0.014 0.000 0.771 17 G HN 0.648 nan 8.290 nan 0.000 0.545 18 A N 0.255 123.103 122.820 0.046 0.000 1.877 18 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 18 A C 2.324 179.968 177.584 0.100 0.000 1.186 18 A CA 2.238 54.316 52.037 0.068 0.000 0.620 18 A CB -0.372 18.668 19.000 0.067 0.000 0.822 18 A HN 0.387 nan 8.150 nan 0.000 0.443 19 M N -0.704 118.951 119.600 0.092 0.000 2.117 19 M HA -0.057 4.422 4.480 -0.002 0.000 0.262 19 M C 1.857 178.227 176.300 0.116 0.000 1.065 19 M CA 1.614 56.990 55.300 0.125 0.000 1.114 19 M CB -0.614 32.043 32.600 0.095 0.000 1.361 19 M HN 0.342 nan 8.290 nan 0.000 0.408 20 L N 0.423 121.686 121.223 0.067 0.000 2.017 20 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 20 L C 2.320 179.216 176.870 0.044 0.000 1.073 20 L CA 2.304 57.164 54.840 0.034 0.000 0.745 20 L CB -1.349 40.711 42.059 0.001 0.000 0.894 20 L HN 0.340 nan 8.230 nan 0.000 0.432 21 A N -1.350 121.508 122.820 0.062 0.000 1.908 21 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 21 A C 2.316 179.974 177.584 0.123 0.000 1.181 21 A CA 1.954 54.034 52.037 0.072 0.000 0.627 21 A CB -1.257 17.781 19.000 0.063 0.000 0.818 21 A HN 0.643 nan 8.150 nan 0.000 0.445 22 Y N 0.566 120.877 120.300 0.019 0.000 2.145 22 Y HA -0.134 4.415 4.550 -0.002 0.000 0.286 22 Y C 1.971 177.885 175.900 0.024 0.000 1.145 22 Y CA 1.638 59.751 58.100 0.023 0.000 1.148 22 Y CB -0.477 37.998 38.460 0.025 0.000 0.981 22 Y HN 0.217 nan 8.280 nan 0.000 0.507 23 L N -0.718 120.439 121.223 -0.112 0.000 2.046 23 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 23 L C 2.473 179.276 176.870 -0.111 0.000 1.077 23 L CA 1.282 56.012 54.840 -0.184 0.000 0.747 23 L CB -0.678 41.347 42.059 -0.058 0.000 0.896 23 L HN 0.258 nan 8.230 nan 0.000 0.432 24 L N -0.612 120.599 121.223 -0.020 0.000 2.056 24 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 24 L C 2.704 179.603 176.870 0.048 0.000 1.078 24 L CA 1.266 56.155 54.840 0.080 0.000 0.749 24 L CB -1.109 40.996 42.059 0.076 0.000 0.901 24 L HN 0.296 nan 8.230 nan 0.000 0.433 25 G N -0.175 108.622 108.800 -0.006 0.000 2.418 25 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 25 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 25 G C 1.720 176.563 174.900 -0.095 0.000 1.158 25 G CA 0.444 45.533 45.100 -0.018 0.000 0.771 25 G HN 0.267 nan 8.290 nan 0.000 0.545 26 R N -0.078 120.298 120.500 -0.206 0.000 2.159 26 R HA -0.061 4.278 4.340 -0.002 0.000 0.237 26 R C 2.499 178.695 176.300 -0.173 0.000 1.131 26 R CA 1.321 57.279 56.100 -0.236 0.000 0.982 26 R CB -0.119 29.945 30.300 -0.393 0.000 0.868 26 R HN 0.451 nan 8.270 nan 0.000 0.453 27 Q N -1.073 118.620 119.800 -0.177 0.000 2.403 27 Q HA 0.140 4.479 4.340 -0.002 0.000 0.203 27 Q C 0.771 176.524 176.000 -0.412 0.000 0.932 27 Q CA 0.458 56.110 55.803 -0.252 0.000 0.945 27 Q CB 1.077 29.696 28.738 -0.198 0.000 1.045 27 Q HN 0.491 nan 8.270 nan 0.000 0.511 28 G N 0.836 109.467 108.800 -0.283 0.000 2.143 28 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.249 28 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.249 28 G C -0.417 174.338 174.900 -0.242 0.000 0.981 28 G CA -0.067 44.895 45.100 -0.229 0.000 0.665 28 G HN 0.505 nan 8.290 nan 0.000 0.528 29 H N -0.626 118.426 119.070 -0.029 0.000 2.707 29 H HA 0.516 5.071 4.556 -0.002 0.000 0.359 29 H C 0.791 176.110 175.328 -0.015 0.000 1.113 29 H CA -0.075 55.958 56.048 -0.024 0.000 1.422 29 H CB 0.648 30.390 29.762 -0.033 0.000 1.443 29 H HN 0.236 nan 8.280 nan 0.000 0.591 30 R N 2.315 122.889 120.500 0.123 0.000 2.210 30 R HA 0.301 4.639 4.340 -0.002 0.000 0.338 30 R C -1.745 174.587 176.300 0.052 0.000 1.062 30 R CA -0.277 55.861 56.100 0.065 0.000 0.902 30 R CB -0.047 30.284 30.300 0.052 0.000 1.050 30 R HN 0.418 nan 8.270 nan 0.000 0.461 31 V N 5.330 125.267 119.914 0.038 0.000 2.604 31 V HA 0.487 4.606 4.120 -0.002 0.000 0.305 31 V C -0.738 175.357 176.094 0.002 0.000 1.043 31 V CA -0.889 61.422 62.300 0.020 0.000 0.888 31 V CB 2.171 34.011 31.823 0.027 0.000 0.995 31 V HN 0.478 nan 8.190 nan 0.000 0.429 32 V N 5.025 124.929 119.914 -0.016 0.000 2.487 32 V HA 0.503 4.621 4.120 -0.002 0.000 0.298 32 V C -0.355 175.703 176.094 -0.060 0.000 1.028 32 V CA -0.576 61.702 62.300 -0.038 0.000 0.860 32 V CB 2.044 33.845 31.823 -0.038 0.000 0.991 32 V HN 0.630 nan 8.190 nan 0.000 0.427 33 V N 5.534 125.391 119.914 -0.095 0.000 2.435 33 V HA 0.519 4.637 4.120 -0.002 0.000 0.290 33 V C -0.162 175.807 176.094 -0.208 0.000 1.030 33 V CA -0.660 61.558 62.300 -0.137 0.000 0.881 33 V CB 1.792 33.523 31.823 -0.152 0.000 0.983 33 V HN 0.569 nan 8.190 nan 0.000 0.445 34 V N 3.892 123.700 119.914 -0.178 0.000 2.384 34 V HA 0.576 4.694 4.120 -0.002 0.000 0.287 34 V C -0.360 175.617 176.094 -0.195 0.000 1.020 34 V CA -0.404 61.784 62.300 -0.187 0.000 0.850 34 V CB 1.627 33.373 31.823 -0.128 0.000 0.987 34 V HN 1.001 nan 8.190 nan 0.000 0.436 35 E N 3.288 123.342 120.200 -0.243 0.000 2.246 35 E HA 0.353 4.702 4.350 -0.002 0.000 0.266 35 E C 0.728 177.302 176.600 -0.043 0.000 0.880 35 E CA -0.568 55.743 56.400 -0.148 0.000 0.762 35 E CB 1.992 31.572 29.700 -0.201 0.000 1.180 35 E HN 0.666 nan 8.360 nan 0.000 0.416 36 Q N 2.866 122.655 119.800 -0.017 0.000 2.167 36 Q HA 0.098 4.437 4.340 -0.002 0.000 0.202 36 Q C 0.393 176.421 176.000 0.047 0.000 0.970 36 Q CA 0.996 56.797 55.803 -0.004 0.000 0.855 36 Q CB 0.020 28.743 28.738 -0.025 0.000 0.911 36 Q HN 0.377 nan 8.270 nan 0.000 0.438 37 A N 1.283 124.156 122.820 0.089 0.000 2.257 37 A HA 0.437 4.756 4.320 -0.002 0.000 0.289 37 A C -0.358 177.325 177.584 0.165 0.000 1.095 37 A CA -0.761 51.336 52.037 0.099 0.000 0.836 37 A CB 0.550 19.599 19.000 0.082 0.000 1.111 37 A HN 0.280 nan 8.150 nan 0.000 0.497 38 R N -0.259 120.286 120.500 0.076 0.000 2.643 38 R HA 0.094 4.433 4.340 -0.002 0.000 0.270 38 R C 1.497 177.717 176.300 -0.134 0.000 1.061 38 R CA 0.009 56.109 56.100 0.000 0.000 1.107 38 R CB 0.452 30.727 30.300 -0.042 0.000 0.999 38 R HN 0.869 nan 8.270 nan 0.000 0.460 39 R N 1.655 121.822 120.500 -0.555 0.000 2.096 39 R HA -0.214 4.125 4.340 -0.002 0.000 0.240 39 R C -0.265 175.818 176.300 -0.362 0.000 1.139 39 R CA 2.115 57.665 56.100 -0.918 0.000 0.952 39 R CB 0.166 29.641 30.300 -1.375 0.000 0.854 39 R HN 0.815 nan 8.270 nan 0.000 0.436 45 G N -0.087 108.728 108.800 0.025 0.000 2.578 45 G HA2 0.706 4.665 3.960 -0.002 0.000 0.302 45 G HA3 0.706 4.665 3.960 -0.002 0.000 0.302 45 G C -1.360 173.570 174.900 0.051 0.000 1.243 45 G CA -0.108 45.012 45.100 0.034 0.000 0.843 45 G HN 0.642 nan 8.290 nan 0.000 0.486 46 A N -0.832 122.018 122.820 0.051 0.000 2.386 46 A HA 0.542 4.860 4.320 -0.002 0.000 0.246 46 A C 0.232 177.857 177.584 0.069 0.000 1.089 46 A CA 0.525 52.601 52.037 0.064 0.000 0.790 46 A CB 0.232 19.260 19.000 0.047 0.000 1.042 46 A HN 0.451 nan 8.150 nan 0.000 0.497 47 D N -0.856 119.591 120.400 0.078 0.000 2.500 47 D HA 0.170 4.808 4.640 -0.002 0.000 0.217 47 D C -0.683 175.637 176.300 0.033 0.000 1.159 47 D CA 0.132 54.181 54.000 0.081 0.000 0.828 47 D CB 0.541 41.454 40.800 0.187 0.000 1.039 47 D HN 0.274 nan 8.370 nan 0.000 0.512 48 L N 1.512 122.742 121.223 0.011 0.000 2.313 48 L HA 0.442 4.781 4.340 -0.002 0.000 0.283 48 L C -1.331 175.552 176.870 0.021 0.000 1.013 48 L CA -0.536 54.305 54.840 0.002 0.000 0.816 48 L CB 1.326 43.346 42.059 -0.066 0.000 1.236 48 L HN -0.213 nan 8.230 nan 0.000 0.419 49 L N 5.558 126.817 121.223 0.060 0.000 2.313 49 L HA 0.565 4.904 4.340 -0.002 0.000 0.283 49 L C -0.006 176.887 176.870 0.038 0.000 1.013 49 L CA -0.839 54.025 54.840 0.040 0.000 0.816 49 L CB 1.349 43.440 42.059 0.053 0.000 1.236 49 L HN 0.507 nan 8.230 nan 0.000 0.419 50 K N 2.944 123.324 120.400 -0.034 0.000 2.109 50 K HA 0.367 4.685 4.320 -0.002 0.000 0.243 50 K C -1.639 174.900 176.600 -0.102 0.000 1.006 50 K CA -2.062 54.172 56.287 -0.087 0.000 0.917 50 K CB 1.207 33.620 32.500 -0.145 0.000 1.081 50 K HN 0.088 nan 8.250 nan 0.000 0.468 51 P HA -0.236 nan 4.420 nan 0.000 0.216 51 P C 0.924 178.146 177.300 -0.129 0.000 1.157 51 P CA 1.959 64.943 63.100 -0.194 0.000 0.880 51 P CB 0.164 31.753 31.700 -0.185 0.000 0.791 52 A N -0.534 122.227 122.820 -0.098 0.000 1.902 52 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 52 A C 2.507 180.067 177.584 -0.040 0.000 1.181 52 A CA 2.081 54.079 52.037 -0.064 0.000 0.623 52 A CB -1.823 17.140 19.000 -0.061 0.000 0.818 52 A HN 0.295 nan 8.150 nan 0.000 0.443 53 G N -0.029 108.748 108.800 -0.039 0.000 2.422 53 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.218 53 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.218 53 G C 1.502 176.400 174.900 -0.003 0.000 1.146 53 G CA 1.087 46.180 45.100 -0.011 0.000 0.769 53 G HN 0.485 nan 8.290 nan 0.000 0.547 54 I N 0.011 120.566 120.570 -0.026 0.000 2.286 54 I HA -0.127 4.042 4.170 -0.002 0.000 0.248 54 I C 2.980 179.095 176.117 -0.002 0.000 1.115 54 I CA 0.738 62.031 61.300 -0.011 0.000 1.392 54 I CB -0.190 37.769 38.000 -0.069 0.000 1.065 54 I HN 0.071 nan 8.210 nan 0.000 0.418 55 R N 0.236 120.721 120.500 -0.025 0.000 2.105 55 R HA -0.145 4.194 4.340 -0.002 0.000 0.239 55 R C 2.305 178.615 176.300 0.016 0.000 1.135 55 R CA 1.378 57.474 56.100 -0.006 0.000 0.967 55 R CB -0.399 29.890 30.300 -0.019 0.000 0.861 55 R HN 0.246 nan 8.270 nan 0.000 0.442 56 V N 0.193 120.119 119.914 0.020 0.000 2.307 56 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 56 V C 2.327 178.454 176.094 0.054 0.000 1.045 56 V CA 1.507 63.829 62.300 0.037 0.000 1.024 56 V CB -0.305 31.543 31.823 0.041 0.000 0.651 56 V HN 0.119 nan 8.190 nan 0.000 0.449 57 V N 0.092 120.039 119.914 0.055 0.000 2.343 57 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 57 V C 2.468 178.606 176.094 0.073 0.000 1.051 57 V CA 2.420 64.762 62.300 0.070 0.000 1.036 57 V CB -0.556 31.304 31.823 0.061 0.000 0.654 57 V HN 0.689 nan 8.190 nan 0.000 0.451 58 E N 0.224 120.461 120.200 0.061 0.000 2.072 58 E HA -0.208 4.140 4.350 -0.002 0.000 0.191 58 E C 2.238 178.872 176.600 0.056 0.000 0.985 58 E CA 1.284 57.720 56.400 0.061 0.000 0.801 58 E CB -0.236 29.498 29.700 0.057 0.000 0.750 58 E HN 0.556 nan 8.360 nan 0.000 0.452 59 A N 1.114 123.962 122.820 0.047 0.000 1.933 59 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 59 A C 2.310 179.922 177.584 0.047 0.000 1.175 59 A CA 1.639 53.699 52.037 0.037 0.000 0.628 59 A CB -0.632 18.383 19.000 0.025 0.000 0.814 59 A HN 0.395 nan 8.150 nan 0.000 0.444 60 A N -1.683 121.186 122.820 0.081 0.000 2.209 60 A HA 0.372 4.691 4.320 -0.002 0.000 0.212 60 A C 1.827 179.523 177.584 0.187 0.000 1.158 60 A CA 1.290 53.415 52.037 0.146 0.000 0.742 60 A CB -1.052 18.092 19.000 0.240 0.000 0.790 60 A HN 1.950 nan 8.150 nan 0.000 0.472 61 G N -1.468 107.402 108.800 0.117 0.000 2.147 61 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.244 61 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.244 61 G C 0.507 175.464 174.900 0.095 0.000 1.005 61 G CA 0.468 45.629 45.100 0.101 0.000 0.713 61 G HN 0.511 nan 8.290 nan 0.000 0.515 62 L N -0.938 120.340 121.223 0.092 0.000 2.664 62 L HA 0.309 4.648 4.340 -0.002 0.000 0.233 62 L C 2.483 179.385 176.870 0.053 0.000 1.113 62 L CA 0.083 54.962 54.840 0.065 0.000 0.896 62 L CB -0.027 42.070 42.059 0.064 0.000 1.163 62 L HN 0.271 nan 8.230 nan 0.000 0.497 63 L N 1.034 122.293 121.223 0.061 0.000 2.046 63 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 63 L C 2.654 179.553 176.870 0.048 0.000 1.077 63 L CA 2.181 57.058 54.840 0.062 0.000 0.747 63 L CB -0.580 41.525 42.059 0.077 0.000 0.896 63 L HN 0.189 nan 8.230 nan 0.000 0.432 64 A N -0.882 121.963 122.820 0.042 0.000 1.883 64 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 64 A C 2.225 179.828 177.584 0.032 0.000 1.186 64 A CA 1.970 54.027 52.037 0.033 0.000 0.624 64 A CB -0.714 18.304 19.000 0.031 0.000 0.822 64 A HN 0.579 nan 8.150 nan 0.000 0.444 65 E N -0.605 119.613 120.200 0.031 0.000 2.153 65 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 65 E C 1.934 178.548 176.600 0.023 0.000 0.988 65 E CA 0.975 57.392 56.400 0.027 0.000 0.811 65 E CB -0.196 29.514 29.700 0.018 0.000 0.746 65 E HN 0.384 nan 8.360 nan 0.000 0.466 66 V N 1.139 121.065 119.914 0.021 0.000 2.255 66 V HA -0.314 3.805 4.120 -0.002 0.000 0.247 66 V C 2.558 178.648 176.094 -0.006 0.000 1.051 66 V CA 2.357 64.663 62.300 0.010 0.000 1.018 66 V CB -0.929 30.909 31.823 0.025 0.000 0.641 66 V HN 0.535 nan 8.190 nan 0.000 0.445 67 T N -1.588 112.969 114.554 0.005 0.000 2.904 67 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 67 T C 1.906 176.623 174.700 0.029 0.000 1.059 67 T CA 0.922 63.019 62.100 -0.005 0.000 1.137 67 T CB -0.392 68.474 68.868 -0.004 0.000 0.879 67 T HN 0.393 nan 8.240 nan 0.000 0.467 68 R N 1.066 121.598 120.500 0.054 0.000 2.159 68 R HA 0.091 4.430 4.340 -0.002 0.000 0.237 68 R C 1.967 178.371 176.300 0.173 0.000 1.131 68 R CA 0.953 57.116 56.100 0.106 0.000 0.982 68 R CB -0.141 30.204 30.300 0.075 0.000 0.868 68 R HN 0.384 nan 8.270 nan 0.000 0.453 69 R N -0.663 119.887 120.500 0.083 0.000 2.552 69 R HA 0.147 4.486 4.340 -0.002 0.000 0.314 69 R C 0.455 176.622 176.300 -0.221 0.000 1.041 69 R CA 0.426 56.571 56.100 0.076 0.000 1.076 69 R CB 1.228 31.552 30.300 0.039 0.000 1.290 69 R HN 0.358 nan 8.270 nan 0.000 0.563 70 G N -0.046 108.471 108.800 -0.471 0.000 2.179 70 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.220 70 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.220 70 G C 0.459 175.083 174.900 -0.460 0.000 0.990 70 G CA -0.412 44.047 45.100 -1.070 0.000 0.646 70 G HN 0.505 nan 8.290 nan 0.000 0.517 71 G N -0.067 108.597 108.800 -0.228 0.000 2.432 71 G HA2 0.479 4.437 3.960 -0.002 0.000 0.239 71 G HA3 0.479 4.437 3.960 -0.002 0.000 0.239 71 G C 0.047 174.895 174.900 -0.087 0.000 1.291 71 G CA -0.109 44.925 45.100 -0.109 0.000 0.863 71 G HN 0.538 nan 8.290 nan 0.000 0.560 72 R N 0.983 121.453 120.500 -0.051 0.000 2.439 72 R HA 0.361 4.700 4.340 -0.002 0.000 0.310 72 R C -0.649 175.613 176.300 -0.063 0.000 0.955 72 R CA -0.764 55.306 56.100 -0.050 0.000 0.853 72 R CB 2.381 32.663 30.300 -0.030 0.000 1.171 72 R HN 0.361 nan 8.270 nan 0.000 0.449 73 V N 4.682 124.541 119.914 -0.092 0.000 2.555 73 V HA 0.299 4.418 4.120 -0.002 0.000 0.286 73 V C 0.370 176.347 176.094 -0.196 0.000 1.044 73 V CA 0.008 62.221 62.300 -0.144 0.000 1.026 73 V CB 0.663 32.322 31.823 -0.273 0.000 0.981 73 V HN 0.622 nan 8.190 nan 0.000 0.480 74 R N 3.492 123.764 120.500 -0.379 0.000 2.808 74 R HA 0.490 4.829 4.340 -0.002 0.000 0.272 74 R C -0.184 175.844 176.300 -0.454 0.000 0.995 74 R CA -0.624 55.153 56.100 -0.539 0.000 0.917 74 R CB 1.760 31.469 30.300 -0.984 0.000 1.217 74 R HN 0.982 nan 8.270 nan 0.000 0.471 75 H N -1.333 117.647 119.070 -0.151 0.000 3.124 75 H HA 0.447 5.002 4.556 -0.002 0.000 0.250 75 H C -0.902 174.634 175.328 0.348 0.000 1.184 75 H CA -0.350 55.820 56.048 0.203 0.000 1.013 75 H CB 1.268 31.136 29.762 0.177 0.000 1.891 75 H HN 0.516 nan 8.280 nan 0.000 0.687 76 E N 1.177 121.433 120.200 0.092 0.000 2.343 76 E HA 0.553 4.902 4.350 -0.002 0.000 0.270 76 E C -1.719 175.039 176.600 0.263 0.000 0.895 76 E CA -1.275 55.122 56.400 -0.005 0.000 0.767 76 E CB 3.333 32.970 29.700 -0.104 0.000 1.248 76 E HN 0.088 nan 8.360 nan 0.000 0.440 77 L N 0.905 122.162 121.223 0.056 0.000 2.493 77 L HA 0.384 4.722 4.340 -0.002 0.000 0.265 77 L C -1.566 175.330 176.870 0.042 0.000 0.954 77 L CA -0.165 54.793 54.840 0.197 0.000 0.844 77 L CB 2.050 44.297 42.059 0.313 0.000 1.302 77 L HN 0.505 nan 8.230 nan 0.000 0.405 78 E N 3.493 123.760 120.200 0.112 0.000 2.191 78 E HA 0.659 5.008 4.350 -0.002 0.000 0.278 78 E C -1.307 175.241 176.600 -0.087 0.000 0.972 78 E CA -0.853 55.532 56.400 -0.025 0.000 0.804 78 E CB 2.450 32.172 29.700 0.037 0.000 1.110 78 E HN 0.418 nan 8.360 nan 0.000 0.394 79 V N 3.706 123.456 119.914 -0.273 0.000 2.444 79 V HA 0.299 4.418 4.120 -0.002 0.000 0.294 79 V C -1.178 174.770 176.094 -0.244 0.000 1.022 79 V CA -0.809 61.389 62.300 -0.169 0.000 0.850 79 V CB 0.527 32.201 31.823 -0.248 0.000 0.992 79 V HN 0.593 nan 8.190 nan 0.000 0.426 80 Y N 2.750 123.026 120.300 -0.039 0.000 2.387 80 Y HA 0.645 5.194 4.550 -0.002 0.000 0.336 80 Y C 0.035 176.096 175.900 0.267 0.000 1.067 80 Y CA -0.478 57.669 58.100 0.077 0.000 1.114 80 Y CB 1.770 40.235 38.460 0.008 0.000 1.208 80 Y HN 0.733 nan 8.280 nan 0.000 0.458 81 H N 2.061 121.336 119.070 0.341 0.000 2.689 81 H HA 0.279 4.834 4.556 -0.002 0.000 0.346 81 H C -0.820 174.669 175.328 0.268 0.000 1.037 81 H CA -0.753 55.468 56.048 0.288 0.000 1.234 81 H CB 0.936 30.835 29.762 0.229 0.000 1.572 81 H HN 0.669 nan 8.280 nan 0.000 0.524 82 D N 4.059 124.490 120.400 0.053 0.000 2.737 82 D HA -0.194 4.445 4.640 -0.002 0.000 0.233 82 D C 1.209 177.658 176.300 0.249 0.000 1.155 82 D CA 2.007 56.103 54.000 0.161 0.000 0.667 82 D CB -1.257 39.660 40.800 0.194 0.000 1.060 82 D HN 1.103 nan 8.370 nan 0.000 0.427 83 G N -0.814 108.186 108.800 0.333 0.000 2.199 83 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.254 83 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.254 83 G C 0.122 175.244 174.900 0.369 0.000 0.982 83 G CA 0.467 45.744 45.100 0.295 0.000 0.632 83 G HN 0.493 nan 8.290 nan 0.000 0.529 84 E N -0.390 120.048 120.200 0.396 0.000 2.207 84 E HA 0.581 4.929 4.350 -0.002 0.000 0.270 84 E C -0.333 176.452 176.600 0.309 0.000 0.927 84 E CA -1.129 55.479 56.400 0.347 0.000 0.799 84 E CB 2.108 31.930 29.700 0.202 0.000 1.172 84 E HN 0.163 nan 8.360 nan 0.000 0.404 85 L N 3.590 124.871 121.223 0.096 0.000 2.477 85 L HA -0.024 4.315 4.340 -0.002 0.000 0.272 85 L C 0.228 176.991 176.870 -0.179 0.000 1.157 85 L CA 0.530 55.162 54.840 -0.348 0.000 0.889 85 L CB 0.444 42.267 42.059 -0.393 0.000 1.158 85 L HN 0.637 nan 8.230 nan 0.000 0.473 86 L N 4.521 125.623 121.223 -0.202 0.000 2.269 86 L HA 0.400 4.739 4.340 -0.002 0.000 0.200 86 L C 0.346 177.077 176.870 -0.232 0.000 1.069 86 L CA 0.920 55.694 54.840 -0.110 0.000 0.804 86 L CB -0.099 41.980 42.059 0.034 0.000 0.987 86 L HN 0.585 nan 8.230 nan 0.000 0.468 87 R N -0.845 119.425 120.500 -0.384 0.000 2.604 87 R HA 0.301 4.640 4.340 -0.002 0.000 0.281 87 R C -1.945 173.968 176.300 -0.644 0.000 1.020 87 R CA -0.523 55.205 56.100 -0.620 0.000 0.899 87 R CB 1.467 31.213 30.300 -0.923 0.000 1.205 87 R HN 0.077 nan 8.270 nan 0.000 0.450 88 Y N 2.527 122.375 120.300 -0.754 0.000 2.364 88 Y HA 0.586 5.135 4.550 -0.002 0.000 0.340 88 Y C -1.491 173.963 175.900 -0.745 0.000 0.975 88 Y CA -0.947 56.797 58.100 -0.593 0.000 1.089 88 Y CB 1.118 39.372 38.460 -0.343 0.000 1.192 88 Y HN 0.457 nan 8.280 nan 0.000 0.454 89 F N 5.009 124.322 119.950 -1.062 0.000 2.467 89 F HA 0.332 4.858 4.527 -0.002 0.000 0.336 89 F C -0.281 174.724 175.800 -1.325 0.000 1.123 89 F CA -0.926 56.447 58.000 -1.045 0.000 0.964 89 F CB 1.385 39.766 39.000 -1.031 0.000 1.136 89 F HN 0.519 nan 8.300 nan 0.000 0.447 90 N N 2.951 121.244 118.700 -0.678 0.000 2.546 90 N HA 0.126 4.865 4.740 -0.002 0.000 0.238 90 N C -0.006 175.422 175.510 -0.137 0.000 0.984 90 N CA -0.337 52.534 53.050 -0.298 0.000 0.935 90 N CB 0.351 38.880 38.487 0.070 0.000 1.122 90 N HN 0.449 nan 8.380 nan 0.000 0.510 91 Y N 1.059 121.469 120.300 0.185 0.000 2.571 91 Y HA 0.067 4.616 4.550 -0.002 0.000 0.294 91 Y C 1.565 177.559 175.900 0.156 0.000 1.141 91 Y CA 0.440 58.640 58.100 0.167 0.000 1.308 91 Y CB 0.376 38.968 38.460 0.219 0.000 1.002 91 Y HN 0.456 nan 8.280 nan 0.000 0.551 92 S N -1.469 114.399 115.700 0.279 0.000 2.593 92 S HA -0.002 4.466 4.470 -0.002 0.000 0.236 92 S C 1.843 176.500 174.600 0.095 0.000 0.991 92 S CA 0.411 58.707 58.200 0.161 0.000 0.963 92 S CB -0.059 63.178 63.200 0.061 0.000 0.865 92 S HN 0.499 nan 8.310 nan 0.000 0.488 93 S N 1.074 116.840 115.700 0.110 0.000 2.399 93 S HA -0.041 4.428 4.470 -0.002 0.000 0.231 93 S C 1.537 176.173 174.600 0.060 0.000 1.022 93 S CA 1.014 59.264 58.200 0.083 0.000 0.983 93 S CB -0.331 62.921 63.200 0.087 0.000 0.803 93 S HN 0.335 nan 8.310 nan 0.000 0.480 94 V N 0.578 120.530 119.914 0.063 0.000 3.048 94 V HA 0.291 4.409 4.120 -0.002 0.000 0.241 94 V C 0.119 176.241 176.094 0.046 0.000 1.129 94 V CA 0.579 62.907 62.300 0.048 0.000 1.128 94 V CB -0.101 31.749 31.823 0.045 0.000 0.849 94 V HN 0.399 nan 8.190 nan 0.000 0.475 95 D N -0.149 120.287 120.400 0.059 0.000 2.471 95 D HA 0.591 5.229 4.640 -0.002 0.000 0.245 95 D C 0.845 177.187 176.300 0.071 0.000 1.116 95 D CA 0.294 54.327 54.000 0.055 0.000 0.853 95 D CB 1.937 42.767 40.800 0.049 0.000 1.123 95 D HN 0.082 nan 8.370 nan 0.000 0.540 96 A N 4.157 127.014 122.820 0.061 0.000 1.978 96 A HA -0.147 4.171 4.320 -0.002 0.000 0.220 96 A C 1.821 179.500 177.584 0.158 0.000 1.170 96 A CA 1.173 53.255 52.037 0.076 0.000 0.636 96 A CB -0.119 18.913 19.000 0.053 0.000 0.810 96 A HN 0.535 nan 8.150 nan 0.000 0.448 97 R N -0.237 120.337 120.500 0.124 0.000 2.423 97 R HA 0.151 4.490 4.340 -0.002 0.000 0.248 97 R C 1.602 177.866 176.300 -0.059 0.000 1.019 97 R CA 0.482 56.636 56.100 0.089 0.000 1.119 97 R CB -0.345 29.966 30.300 0.019 0.000 1.176 97 R HN 0.450 nan 8.270 nan 0.000 0.526 98 G N -0.128 108.714 108.800 0.070 0.000 2.744 98 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.211 98 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.211 98 G C 0.260 175.234 174.900 0.122 0.000 1.143 98 G CA -0.080 45.068 45.100 0.079 0.000 0.788 98 G HN 0.394 nan 8.290 nan 0.000 0.534 99 Y N 0.272 120.649 120.300 0.128 0.000 2.426 99 Y HA 0.536 5.085 4.550 -0.002 0.000 0.344 99 Y C 0.140 176.121 175.900 0.135 0.000 1.256 99 Y CA -2.517 55.661 58.100 0.130 0.000 1.451 99 Y CB 0.158 38.638 38.460 0.033 0.000 1.342 99 Y HN 0.094 nan 8.280 nan 0.000 0.600 100 F N 0.176 120.227 119.950 0.168 0.000 2.613 100 F HA 0.852 5.378 4.527 -0.002 0.000 0.342 100 F C -1.178 174.734 175.800 0.186 0.000 1.066 100 F CA -1.936 56.085 58.000 0.035 0.000 1.002 100 F CB 1.127 40.069 39.000 -0.096 0.000 1.319 100 F HN 0.379 nan 8.300 nan 0.000 0.495 101 I N 1.955 122.689 120.570 0.273 0.000 2.545 101 I HA 0.335 4.503 4.170 -0.002 0.000 0.292 101 I C -1.174 175.049 176.117 0.177 0.000 1.040 101 I CA -0.810 60.580 61.300 0.149 0.000 1.068 101 I CB 2.281 40.369 38.000 0.146 0.000 1.251 101 I HN 0.484 nan 8.210 nan 0.000 0.424 102 L N 6.671 127.959 121.223 0.108 0.000 2.264 102 L HA 0.585 4.923 4.340 -0.002 0.000 0.289 102 L C -0.551 176.351 176.870 0.053 0.000 1.044 102 L CA -0.291 54.608 54.840 0.099 0.000 0.807 102 L CB 1.306 43.436 42.059 0.117 0.000 1.192 102 L HN 0.517 nan 8.230 nan 0.000 0.425 103 M N 6.793 126.423 119.600 0.050 0.000 2.255 103 M HA 0.472 4.951 4.480 -0.002 0.000 0.275 103 M C -2.771 173.545 176.300 0.028 0.000 1.050 103 M CA -1.733 53.577 55.300 0.017 0.000 0.978 103 M CB 2.205 34.813 32.600 0.015 0.000 1.761 103 M HN 0.003 nan 8.290 nan 0.000 0.479 104 P HA 0.082 nan 4.420 nan 0.000 0.265 104 P C 0.774 178.085 177.300 0.019 0.000 1.193 104 P CA -0.080 63.034 63.100 0.025 0.000 0.765 104 P CB 0.583 32.285 31.700 0.004 0.000 0.823 105 C N 3.977 123.294 119.300 0.028 0.000 2.385 105 C HA -0.222 4.237 4.460 -0.002 0.000 0.275 105 C C 2.485 177.485 174.990 0.017 0.000 1.207 105 C CA 1.922 60.955 59.018 0.025 0.000 1.760 105 C CB -1.558 26.199 27.740 0.029 0.000 2.051 105 C HN 0.776 nan 8.230 nan 0.000 0.467 106 E N 0.246 120.452 120.200 0.011 0.000 2.118 106 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 106 E C 2.020 178.620 176.600 -0.000 0.000 0.992 106 E CA 1.867 58.270 56.400 0.005 0.000 0.804 106 E CB -0.575 29.125 29.700 -0.001 0.000 0.741 106 E HN 0.626 nan 8.360 nan 0.000 0.458 107 S N 0.984 116.682 115.700 -0.003 0.000 2.356 107 S HA -0.122 4.347 4.470 -0.002 0.000 0.223 107 S C 1.836 176.432 174.600 -0.007 0.000 1.032 107 S CA 1.128 59.323 58.200 -0.008 0.000 1.005 107 S CB -0.310 62.877 63.200 -0.021 0.000 0.867 107 S HN 0.217 nan 8.310 nan 0.000 0.449 108 L N 2.009 123.231 121.223 -0.001 0.000 2.056 108 L HA 0.066 4.404 4.340 -0.002 0.000 0.207 108 L C 2.331 179.201 176.870 -0.001 0.000 1.078 108 L CA 1.660 56.501 54.840 0.001 0.000 0.749 108 L CB -0.606 41.461 42.059 0.013 0.000 0.901 108 L HN 0.135 nan 8.230 nan 0.000 0.433 109 R N -0.649 119.855 120.500 0.007 0.000 2.083 109 R HA -0.180 4.159 4.340 -0.002 0.000 0.237 109 R C 2.443 178.743 176.300 -0.001 0.000 1.137 109 R CA 1.722 57.830 56.100 0.012 0.000 0.951 109 R CB -0.168 30.147 30.300 0.025 0.000 0.851 109 R HN 0.336 nan 8.270 nan 0.000 0.434 110 R N 0.172 120.667 120.500 -0.008 0.000 2.105 110 R HA -0.172 4.167 4.340 -0.002 0.000 0.239 110 R C 2.343 178.623 176.300 -0.033 0.000 1.135 110 R CA 1.462 57.550 56.100 -0.020 0.000 0.967 110 R CB -0.461 29.827 30.300 -0.020 0.000 0.861 110 R HN 0.203 nan 8.270 nan 0.000 0.442 111 L N 0.605 121.806 121.223 -0.036 0.000 2.017 111 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 111 L C 2.034 178.836 176.870 -0.114 0.000 1.073 111 L CA 1.639 56.444 54.840 -0.058 0.000 0.745 111 L CB -0.439 41.595 42.059 -0.042 0.000 0.894 111 L HN -0.098 nan 8.230 nan 0.000 0.432 112 V N -0.044 119.803 119.914 -0.111 0.000 2.332 112 V HA -0.322 3.796 4.120 -0.002 0.000 0.248 112 V C 2.621 178.613 176.094 -0.171 0.000 1.055 112 V CA 2.103 64.291 62.300 -0.187 0.000 1.038 112 V CB -0.701 31.077 31.823 -0.076 0.000 0.651 112 V HN 0.472 nan 8.190 nan 0.000 0.450 113 L N -0.415 120.770 121.223 -0.063 0.000 2.046 113 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 113 L C 2.595 179.443 176.870 -0.037 0.000 1.077 113 L CA 1.635 56.470 54.840 -0.008 0.000 0.747 113 L CB -0.748 41.334 42.059 0.038 0.000 0.896 113 L HN 0.392 nan 8.230 nan 0.000 0.432 114 E N 0.165 120.326 120.200 -0.065 0.000 2.097 114 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 114 E C 2.161 178.706 176.600 -0.092 0.000 1.000 114 E CA 1.075 57.437 56.400 -0.063 0.000 0.804 114 E CB 0.011 29.674 29.700 -0.061 0.000 0.740 114 E HN 0.338 nan 8.360 nan 0.000 0.454 115 K N 0.635 120.912 120.400 -0.205 0.000 2.057 115 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 115 K C 2.134 178.656 176.600 -0.129 0.000 1.050 115 K CA 0.837 56.944 56.287 -0.300 0.000 0.935 115 K CB -0.382 31.590 32.500 -0.881 0.000 0.715 115 K HN 0.242 nan 8.250 nan 0.000 0.439 116 I N 1.694 122.206 120.570 -0.097 0.000 2.286 116 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 116 I C 1.531 177.692 176.117 0.072 0.000 1.115 116 I CA 1.143 62.491 61.300 0.081 0.000 1.392 116 I CB -0.362 37.691 38.000 0.088 0.000 1.065 116 I HN 0.073 nan 8.210 nan 0.000 0.418 117 D N 1.011 121.434 120.400 0.038 0.000 2.221 117 D HA -0.141 4.498 4.640 -0.002 0.000 0.204 117 D C 2.040 178.365 176.300 0.043 0.000 0.982 117 D CA 1.492 55.517 54.000 0.041 0.000 0.857 117 D CB -0.293 40.520 40.800 0.022 0.000 0.934 117 D HN 0.437 nan 8.370 nan 0.000 0.475 118 G N -0.239 108.589 108.800 0.047 0.000 3.042 118 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.212 118 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.212 118 G C 0.387 175.331 174.900 0.074 0.000 1.166 118 G CA -0.160 44.973 45.100 0.054 0.000 0.767 118 G HN -0.024 nan 8.290 nan 0.000 0.546 119 E N 0.982 121.237 120.200 0.092 0.000 2.014 119 E HA 0.422 4.770 4.350 -0.002 0.000 0.275 119 E C 1.057 177.691 176.600 0.057 0.000 0.997 119 E CA -0.361 56.094 56.400 0.090 0.000 0.804 119 E CB 1.340 31.123 29.700 0.138 0.000 1.090 119 E HN 0.092 nan 8.360 nan 0.000 0.401 120 A N 2.882 125.724 122.820 0.038 0.000 2.024 120 A HA -0.170 4.148 4.320 -0.002 0.000 0.220 120 A C 1.908 179.506 177.584 0.023 0.000 1.164 120 A CA 2.072 54.125 52.037 0.027 0.000 0.643 120 A CB -0.377 18.633 19.000 0.017 0.000 0.806 120 A HN 0.538 nan 8.150 nan 0.000 0.451 121 T N -3.497 111.070 114.554 0.021 0.000 3.107 121 T HA 0.372 4.720 4.350 -0.002 0.000 0.249 121 T C 0.192 174.909 174.700 0.028 0.000 1.096 121 T CA 0.231 62.342 62.100 0.019 0.000 1.012 121 T CB -0.254 68.617 68.868 0.006 0.000 0.977 121 T HN -0.000 nan 8.240 nan 0.000 0.527 122 V N 1.557 121.493 119.914 0.036 0.000 2.459 122 V HA 0.529 4.647 4.120 -0.002 0.000 0.295 122 V C -0.347 175.764 176.094 0.028 0.000 1.029 122 V CA -1.060 61.262 62.300 0.037 0.000 0.874 122 V CB 1.690 33.549 31.823 0.059 0.000 0.985 122 V HN 0.450 nan 8.190 nan 0.000 0.438 123 E N 4.752 124.958 120.200 0.009 0.000 2.185 123 E HA 0.523 4.872 4.350 -0.002 0.000 0.261 123 E C -1.156 175.421 176.600 -0.037 0.000 0.879 123 E CA -0.644 55.755 56.400 -0.001 0.000 0.756 123 E CB 1.384 31.081 29.700 -0.006 0.000 1.152 123 E HN 0.666 nan 8.360 nan 0.000 0.416 124 M N 5.151 124.730 119.600 -0.035 0.000 2.157 124 M HA 0.332 4.811 4.480 -0.002 0.000 0.354 124 M C -0.755 175.423 176.300 -0.204 0.000 1.170 124 M CA -0.546 54.658 55.300 -0.161 0.000 1.060 124 M CB 1.035 33.586 32.600 -0.081 0.000 1.615 124 M HN 0.404 nan 8.290 nan 0.000 0.460 125 L N 4.651 125.667 121.223 -0.345 0.000 2.295 125 L HA 0.511 4.849 4.340 -0.002 0.000 0.281 125 L C -0.967 175.686 176.870 -0.362 0.000 1.018 125 L CA -0.383 54.321 54.840 -0.226 0.000 0.841 125 L CB 0.401 42.377 42.059 -0.138 0.000 1.218 125 L HN 0.556 nan 8.230 nan 0.000 0.424 126 F N 0.954 120.896 119.950 -0.013 0.000 2.380 126 F HA 0.252 4.778 4.527 -0.002 0.000 0.321 126 F C 1.225 177.013 175.800 -0.019 0.000 1.103 126 F CA -0.517 57.473 58.000 -0.016 0.000 1.067 126 F CB 0.625 39.618 39.000 -0.012 0.000 1.265 126 F HN 0.471 nan 8.300 nan 0.000 0.517 127 E N 0.149 120.457 120.200 0.181 0.000 2.328 127 E HA -0.202 4.147 4.350 -0.002 0.000 0.233 127 E C -0.941 175.673 176.600 0.023 0.000 1.219 127 E CA 0.597 57.045 56.400 0.080 0.000 0.717 127 E CB -1.351 28.392 29.700 0.073 0.000 1.210 127 E HN 0.558 nan 8.360 nan 0.000 0.381 128 T N -0.131 114.415 114.554 -0.013 0.000 2.909 128 T HA 0.651 5.000 4.350 -0.002 0.000 0.299 128 T C -0.369 174.281 174.700 -0.085 0.000 1.073 128 T CA -0.976 61.094 62.100 -0.050 0.000 0.999 128 T CB 1.891 70.721 68.868 -0.063 0.000 1.098 128 T HN 0.307 nan 8.240 nan 0.000 0.477 129 R N 0.902 121.340 120.500 -0.103 0.000 2.774 129 R HA 0.681 5.019 4.340 -0.002 0.000 0.272 129 R C -1.203 174.994 176.300 -0.172 0.000 1.000 129 R CA -1.069 54.933 56.100 -0.163 0.000 0.906 129 R CB 1.118 31.305 30.300 -0.188 0.000 1.227 129 R HN 0.481 nan 8.270 nan 0.000 0.468 130 I N 1.716 122.136 120.570 -0.251 0.000 2.618 130 I HA -0.041 4.127 4.170 -0.002 0.000 0.284 130 I C 1.236 177.249 176.117 -0.173 0.000 1.146 130 I CA 0.451 61.636 61.300 -0.191 0.000 1.425 130 I CB 1.089 38.985 38.000 -0.173 0.000 1.383 130 I HN 0.873 nan 8.210 nan 0.000 0.562 131 E N 4.913 125.075 120.200 -0.063 0.000 2.132 131 E HA 0.306 4.655 4.350 -0.002 0.000 0.193 131 E C 0.069 176.694 176.600 0.042 0.000 0.951 131 E CA 0.316 56.705 56.400 -0.018 0.000 0.843 131 E CB 0.522 30.211 29.700 -0.018 0.000 0.807 131 E HN 0.758 nan 8.360 nan 0.000 0.467 132 A N 0.189 123.034 122.820 0.042 0.000 2.594 132 A HA 0.566 4.885 4.320 -0.002 0.000 0.295 132 A C -1.166 176.444 177.584 0.043 0.000 1.071 132 A CA -0.427 51.643 52.037 0.056 0.000 0.685 132 A CB 1.565 20.584 19.000 0.032 0.000 1.285 132 A HN 0.258 nan 8.150 nan 0.000 0.405 133 V N -1.201 118.737 119.914 0.039 0.000 2.960 133 V HA 0.870 4.988 4.120 -0.002 0.000 0.315 133 V C -0.799 175.293 176.094 -0.004 0.000 1.087 133 V CA -0.671 61.638 62.300 0.015 0.000 0.982 133 V CB 1.715 33.547 31.823 0.015 0.000 1.039 133 V HN 0.930 nan 8.190 nan 0.000 0.437 134 Q N 1.568 121.358 119.800 -0.016 0.000 2.356 134 Q HA 0.634 4.973 4.340 -0.002 0.000 0.270 134 Q C -1.152 174.824 176.000 -0.040 0.000 1.058 134 Q CA -0.729 55.061 55.803 -0.021 0.000 0.802 134 Q CB 3.288 32.019 28.738 -0.013 0.000 1.303 134 Q HN 0.776 nan 8.270 nan 0.000 0.444 135 R N 0.927 121.396 120.500 -0.051 0.000 2.732 135 R HA 0.298 4.636 4.340 -0.002 0.000 0.278 135 R C -0.643 175.643 176.300 -0.025 0.000 0.976 135 R CA -0.774 55.280 56.100 -0.076 0.000 0.963 135 R CB 1.054 31.243 30.300 -0.185 0.000 1.150 135 R HN 0.692 nan 8.270 nan 0.000 0.478 136 D N 0.143 120.537 120.400 -0.011 0.000 2.478 136 D HA -0.041 4.598 4.640 -0.002 0.000 0.274 136 D C 0.724 177.047 176.300 0.039 0.000 1.234 136 D CA -0.520 53.490 54.000 0.017 0.000 1.069 136 D CB 0.404 41.217 40.800 0.021 0.000 1.113 136 D HN 0.456 nan 8.370 nan 0.000 0.571 137 E N -1.072 119.153 120.200 0.042 0.000 2.338 137 E HA -0.111 4.238 4.350 -0.002 0.000 0.197 137 E C 1.466 178.106 176.600 0.067 0.000 1.007 137 E CA 0.994 57.424 56.400 0.050 0.000 0.849 137 E CB 0.029 29.750 29.700 0.036 0.000 0.774 137 E HN 0.376 nan 8.360 nan 0.000 0.506 138 R N -1.070 119.472 120.500 0.071 0.000 2.317 138 R HA 0.078 4.417 4.340 -0.002 0.000 0.208 138 R C 0.186 176.578 176.300 0.154 0.000 0.914 138 R CA 0.580 56.732 56.100 0.088 0.000 1.060 138 R CB -0.093 30.248 30.300 0.068 0.000 1.015 138 R HN 0.348 nan 8.270 nan 0.000 0.498 139 H N -1.422 117.662 119.070 0.023 0.000 3.080 139 H HA -0.169 4.386 4.556 -0.002 0.000 0.254 139 H C -0.836 174.512 175.328 0.032 0.000 1.179 139 H CA 0.437 56.498 56.048 0.022 0.000 1.144 139 H CB -0.909 28.862 29.762 0.014 0.000 1.261 139 H HN 0.347 nan 8.280 nan 0.000 0.333 140 A N 1.198 124.021 122.820 0.006 0.000 2.327 140 A HA 0.525 4.844 4.320 -0.002 0.000 0.283 140 A C 0.783 178.330 177.584 -0.063 0.000 1.127 140 A CA -0.355 51.673 52.037 -0.014 0.000 0.810 140 A CB 0.483 19.502 19.000 0.030 0.000 1.066 140 A HN 0.338 nan 8.150 nan 0.000 0.492 141 I N 2.245 122.777 120.570 -0.063 0.000 2.598 141 I HA 0.021 4.190 4.170 -0.002 0.000 0.284 141 I C 0.730 176.835 176.117 -0.020 0.000 1.140 141 I CA 0.289 61.557 61.300 -0.054 0.000 1.420 141 I CB 0.693 38.670 38.000 -0.037 0.000 1.387 141 I HN 0.930 nan 8.210 nan 0.000 0.553 142 D N 5.000 125.390 120.400 -0.017 0.000 2.479 142 D HA 0.026 4.665 4.640 -0.002 0.000 0.221 142 D C 0.334 176.628 176.300 -0.011 0.000 1.104 142 D CA 0.169 54.169 54.000 -0.000 0.000 0.849 142 D CB 0.746 41.552 40.800 0.010 0.000 1.072 142 D HN 0.554 nan 8.370 nan 0.000 0.502 143 Q N 0.275 120.063 119.800 -0.020 0.000 2.309 143 Q HA 0.533 4.872 4.340 -0.002 0.000 0.273 143 Q C -2.068 173.920 176.000 -0.021 0.000 1.040 143 Q CA -0.744 55.042 55.803 -0.029 0.000 0.834 143 Q CB 3.122 31.843 28.738 -0.029 0.000 1.345 143 Q HN -0.076 nan 8.270 nan 0.000 0.414 144 V N 3.063 122.963 119.914 -0.023 0.000 2.577 144 V HA 0.543 4.662 4.120 -0.002 0.000 0.303 144 V C -0.701 175.381 176.094 -0.020 0.000 1.042 144 V CA -0.763 61.529 62.300 -0.012 0.000 0.872 144 V CB 1.905 33.723 31.823 -0.008 0.000 0.998 144 V HN 0.676 nan 8.190 nan 0.000 0.423 145 R N 4.086 124.578 120.500 -0.013 0.000 2.393 145 R HA 0.739 5.077 4.340 -0.002 0.000 0.310 145 R C -1.070 175.215 176.300 -0.025 0.000 0.968 145 R CA -0.559 55.529 56.100 -0.019 0.000 0.867 145 R CB 1.109 31.401 30.300 -0.014 0.000 1.124 145 R HN 0.703 nan 8.270 nan 0.000 0.450 146 L N 2.984 124.186 121.223 -0.034 0.000 2.431 146 L HA 0.248 4.586 4.340 -0.002 0.000 0.260 146 L C 1.504 178.351 176.870 -0.040 0.000 1.098 146 L CA -0.884 53.928 54.840 -0.046 0.000 0.800 146 L CB 0.985 43.014 42.059 -0.050 0.000 1.210 146 L HN 0.775 nan 8.230 nan 0.000 0.465 147 N N 0.454 119.125 118.700 -0.048 0.000 2.550 147 N HA -0.171 4.568 4.740 -0.002 0.000 0.186 147 N C 0.650 176.145 175.510 -0.026 0.000 1.110 147 N CA 0.888 53.916 53.050 -0.037 0.000 0.912 147 N CB -0.422 38.039 38.487 -0.044 0.000 0.968 147 N HN 0.704 nan 8.380 nan 0.000 0.448 148 D N -1.669 118.716 120.400 -0.026 0.000 2.339 148 D HA 0.162 4.801 4.640 -0.002 0.000 0.217 148 D C 1.254 177.544 176.300 -0.016 0.000 1.050 148 D CA 0.548 54.538 54.000 -0.018 0.000 0.856 148 D CB -0.347 40.443 40.800 -0.016 0.000 0.922 148 D HN 0.324 nan 8.370 nan 0.000 0.518 149 G N 0.450 109.238 108.800 -0.019 0.000 2.194 149 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.236 149 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.236 149 G C 0.374 175.262 174.900 -0.020 0.000 0.987 149 G CA -0.045 45.045 45.100 -0.017 0.000 0.635 149 G HN 0.574 nan 8.290 nan 0.000 0.520 150 R N 0.610 121.096 120.500 -0.023 0.000 2.522 150 R HA 0.478 4.817 4.340 -0.002 0.000 0.284 150 R C 0.036 176.317 176.300 -0.031 0.000 1.032 150 R CA 0.285 56.369 56.100 -0.027 0.000 1.049 150 R CB 0.577 30.859 30.300 -0.029 0.000 0.956 150 R HN 0.216 nan 8.270 nan 0.000 0.422 151 V N 7.141 127.034 119.914 -0.035 0.000 2.417 151 V HA 0.431 4.550 4.120 -0.002 0.000 0.291 151 V C -0.225 175.835 176.094 -0.056 0.000 1.024 151 V CA -0.674 61.601 62.300 -0.042 0.000 0.861 151 V CB 1.353 33.150 31.823 -0.042 0.000 0.985 151 V HN 0.630 nan 8.190 nan 0.000 0.436 152 L N 5.242 126.430 121.223 -0.058 0.000 2.354 152 L HA 0.687 5.026 4.340 -0.002 0.000 0.264 152 L C -0.129 176.693 176.870 -0.080 0.000 1.008 152 L CA -0.805 53.995 54.840 -0.068 0.000 0.819 152 L CB 2.504 44.536 42.059 -0.045 0.000 1.339 152 L HN 0.487 nan 8.230 nan 0.000 0.420 153 R N 2.428 122.863 120.500 -0.109 0.000 2.402 153 R HA 0.344 4.683 4.340 -0.002 0.000 0.290 153 R C -2.647 173.650 176.300 -0.005 0.000 1.321 153 R CA -1.491 54.552 56.100 -0.094 0.000 1.283 153 R CB 1.156 31.303 30.300 -0.255 0.000 1.111 153 R HN 0.268 nan 8.270 nan 0.000 0.578 154 P HA 0.252 nan 4.420 nan 0.000 0.290 154 P C -0.219 177.097 177.300 0.026 0.000 1.275 154 P CA -0.637 62.473 63.100 0.017 0.000 0.841 154 P CB 1.635 33.334 31.700 -0.001 0.000 1.042 155 R N 0.665 121.177 120.500 0.021 0.000 2.115 155 R HA 0.134 4.473 4.340 -0.002 0.000 0.226 155 R C 0.259 176.554 176.300 -0.008 0.000 1.100 155 R CA 0.934 57.039 56.100 0.008 0.000 0.980 155 R CB 0.022 30.317 30.300 -0.009 0.000 0.875 155 R HN 0.337 nan 8.270 nan 0.000 0.445 156 V N 0.780 120.683 119.914 -0.019 0.000 2.841 156 V HA 0.304 4.422 4.120 -0.002 0.000 0.310 156 V C -0.629 175.455 176.094 -0.015 0.000 1.090 156 V CA -0.894 61.391 62.300 -0.024 0.000 0.930 156 V CB 2.562 34.348 31.823 -0.061 0.000 1.014 156 V HN -0.235 nan 8.190 nan 0.000 0.425 157 V N 4.233 124.147 119.914 0.000 0.000 2.459 157 V HA 0.631 4.750 4.120 -0.002 0.000 0.295 157 V C -0.437 175.663 176.094 0.011 0.000 1.029 157 V CA -0.597 61.707 62.300 0.007 0.000 0.874 157 V CB 1.999 33.835 31.823 0.022 0.000 0.985 157 V HN 0.609 nan 8.190 nan 0.000 0.438 158 V N 2.851 122.765 119.914 0.001 0.000 2.540 158 V HA 0.659 4.778 4.120 -0.002 0.000 0.302 158 V C 0.620 176.722 176.094 0.014 0.000 1.035 158 V CA -0.481 61.817 62.300 -0.002 0.000 0.873 158 V CB 2.042 33.843 31.823 -0.037 0.000 0.992 158 V HN 0.976 nan 8.190 nan 0.000 0.428 159 G N 2.859 111.675 108.800 0.027 0.000 2.457 159 G HA2 0.523 4.482 3.960 -0.002 0.000 0.316 159 G HA3 0.523 4.482 3.960 -0.002 0.000 0.316 159 G C 0.288 175.192 174.900 0.006 0.000 1.030 159 G CA 0.279 45.397 45.100 0.030 0.000 1.073 159 G HN 1.080 nan 8.290 nan 0.000 0.430 160 A N 2.774 125.594 122.820 0.001 0.000 2.793 160 A HA 0.383 4.701 4.320 -0.002 0.000 0.301 160 A C 0.815 178.395 177.584 -0.006 0.000 1.172 160 A CA -0.298 51.733 52.037 -0.010 0.000 0.973 160 A CB 0.220 19.214 19.000 -0.010 0.000 1.164 160 A HN 0.521 nan 8.150 nan 0.000 0.542 161 D N -1.005 119.397 120.400 0.003 0.000 2.463 161 D HA 0.410 5.049 4.640 -0.002 0.000 0.224 161 D C 0.909 177.216 176.300 0.010 0.000 1.174 161 D CA 0.387 54.396 54.000 0.015 0.000 0.829 161 D CB -0.282 40.545 40.800 0.045 0.000 0.993 161 D HN 0.798 nan 8.370 nan 0.000 0.497 162 G N 1.042 109.834 108.800 -0.014 0.000 2.632 162 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.224 162 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.224 162 G C 0.590 175.475 174.900 -0.025 0.000 1.341 162 G CA -0.220 44.867 45.100 -0.022 0.000 0.880 162 G HN 0.332 nan 8.290 nan 0.000 0.566 163 I N 0.624 121.184 120.570 -0.018 0.000 2.454 163 I HA 0.107 4.276 4.170 -0.002 0.000 0.254 163 I C 2.402 178.520 176.117 0.002 0.000 1.156 163 I CA 2.334 63.625 61.300 -0.014 0.000 1.433 163 I CB -0.217 37.781 38.000 -0.004 0.000 1.082 163 I HN 0.936 nan 8.210 nan 0.000 0.432 164 A N -0.031 122.798 122.820 0.015 0.000 2.610 164 A HA 0.194 4.513 4.320 -0.002 0.000 0.286 164 A C 0.878 178.489 177.584 0.044 0.000 1.306 164 A CA -0.088 51.967 52.037 0.029 0.000 0.942 164 A CB -0.369 18.652 19.000 0.036 0.000 1.112 164 A HN 0.307 nan 8.150 nan 0.000 0.527 165 S N -0.145 115.574 115.700 0.032 0.000 3.480 165 S HA -0.179 4.290 4.470 -0.002 0.000 0.411 165 S C 0.951 175.599 174.600 0.080 0.000 1.164 165 S CA 0.438 58.669 58.200 0.051 0.000 1.084 165 S CB -0.524 62.686 63.200 0.016 0.000 0.759 165 S HN 0.619 nan 8.310 nan 0.000 0.515 166 Y N 5.794 126.091 120.300 -0.005 0.000 2.165 166 Y HA -0.149 4.399 4.550 -0.002 0.000 0.286 166 Y C 1.910 177.810 175.900 0.000 0.000 1.155 166 Y CA 2.284 60.383 58.100 -0.002 0.000 1.164 166 Y CB -0.481 37.977 38.460 -0.004 0.000 0.978 166 Y HN 0.570 nan 8.280 nan 0.000 0.513 167 V N 1.125 121.097 119.914 0.096 0.000 2.295 167 V HA -0.324 3.795 4.120 -0.002 0.000 0.246 167 V C 2.598 178.653 176.094 -0.065 0.000 1.049 167 V CA 2.349 64.653 62.300 0.007 0.000 1.024 167 V CB -0.753 31.117 31.823 0.079 0.000 0.648 167 V HN 0.402 nan 8.190 nan 0.000 0.447 168 R N -0.148 120.334 120.500 -0.030 0.000 2.070 168 R HA -0.162 4.177 4.340 -0.002 0.000 0.233 168 R C 2.564 178.826 176.300 -0.064 0.000 1.137 168 R CA 1.806 57.889 56.100 -0.028 0.000 0.945 168 R CB -0.186 30.109 30.300 -0.008 0.000 0.845 168 R HN 0.408 nan 8.270 nan 0.000 0.430 169 R N -0.727 119.719 120.500 -0.090 0.000 2.073 169 R HA 0.008 4.347 4.340 -0.002 0.000 0.229 169 R C 2.343 178.544 176.300 -0.164 0.000 1.120 169 R CA 1.167 57.207 56.100 -0.099 0.000 0.967 169 R CB 0.031 30.287 30.300 -0.073 0.000 0.862 169 R HN 0.168 nan 8.270 nan 0.000 0.436 170 R N -0.191 120.114 120.500 -0.324 0.000 2.167 170 R HA 0.173 4.511 4.340 -0.002 0.000 0.201 170 R C 2.208 178.320 176.300 -0.313 0.000 1.024 170 R CA 0.515 56.372 56.100 -0.406 0.000 1.053 170 R CB -0.065 29.750 30.300 -0.810 0.000 0.987 170 R HN 0.210 nan 8.270 nan 0.000 0.493 171 L N 0.453 121.493 121.223 -0.305 0.000 2.202 171 L HA 0.113 4.451 4.340 -0.002 0.000 0.205 171 L C 1.927 178.756 176.870 -0.069 0.000 1.083 171 L CA 0.886 55.637 54.840 -0.149 0.000 0.790 171 L CB -0.135 41.870 42.059 -0.090 0.000 0.942 171 L HN 0.020 nan 8.230 nan 0.000 0.452 172 L N -0.986 120.201 121.223 -0.060 0.000 2.640 172 L HA 0.096 4.435 4.340 -0.002 0.000 0.230 172 L C 0.299 177.157 176.870 -0.021 0.000 1.123 172 L CA -0.120 54.711 54.840 -0.015 0.000 0.900 172 L CB -0.147 41.912 42.059 -0.001 0.000 1.146 172 L HN 0.194 nan 8.230 nan 0.000 0.484 173 D N 1.373 121.744 120.400 -0.048 0.000 2.701 173 D HA -0.211 4.428 4.640 -0.002 0.000 0.235 173 D C -0.190 176.093 176.300 -0.028 0.000 1.155 173 D CA 0.493 54.469 54.000 -0.041 0.000 0.649 173 D CB -0.464 40.321 40.800 -0.024 0.000 1.050 173 D HN 0.005 nan 8.370 nan 0.000 0.425 174 I N 0.753 121.307 120.570 -0.026 0.000 2.342 174 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 174 I C 0.753 176.864 176.117 -0.009 0.000 1.010 174 I CA -0.340 60.952 61.300 -0.012 0.000 1.308 174 I CB 1.300 39.300 38.000 -0.000 0.000 1.400 174 I HN 0.045 nan 8.210 nan 0.000 0.488 175 D N 5.347 125.746 120.400 -0.003 0.000 2.163 175 D HA 0.465 5.104 4.640 -0.002 0.000 0.248 175 D C -0.973 175.336 176.300 0.015 0.000 1.035 175 D CA -0.289 53.713 54.000 0.003 0.000 0.872 175 D CB 2.178 42.979 40.800 0.002 0.000 1.183 175 D HN 0.121 nan 8.370 nan 0.000 0.445 176 V N 3.558 123.485 119.914 0.021 0.000 2.444 176 V HA 0.202 4.321 4.120 -0.002 0.000 0.294 176 V C 0.074 176.191 176.094 0.037 0.000 1.022 176 V CA -0.811 61.509 62.300 0.034 0.000 0.850 176 V CB 1.632 33.477 31.823 0.038 0.000 0.992 176 V HN 0.490 nan 8.190 nan 0.000 0.426 177 E N 4.054 124.279 120.200 0.042 0.000 2.384 177 E HA 0.221 4.570 4.350 -0.002 0.000 0.266 177 E C -0.250 176.382 176.600 0.053 0.000 1.012 177 E CA -0.103 56.321 56.400 0.039 0.000 0.901 177 E CB 0.989 30.709 29.700 0.034 0.000 0.967 177 E HN 0.454 nan 8.360 nan 0.000 0.435 178 R N 2.129 122.656 120.500 0.045 0.000 2.457 178 R HA 0.371 4.710 4.340 -0.002 0.000 0.284 178 R C -0.023 176.302 176.300 0.043 0.000 1.024 178 R CA -0.379 55.755 56.100 0.058 0.000 1.025 178 R CB 1.056 31.387 30.300 0.051 0.000 1.063 178 R HN 0.363 nan 8.270 nan 0.000 0.493 179 R N 2.812 123.348 120.500 0.059 0.000 2.607 179 R HA 0.250 4.589 4.340 -0.002 0.000 0.278 179 R C -2.390 173.915 176.300 0.008 0.000 1.637 179 R CA -1.623 54.472 56.100 -0.009 0.000 1.325 179 R CB 1.305 31.563 30.300 -0.071 0.000 1.211 179 R HN 0.466 nan 8.270 nan 0.000 0.565 180 P HA 0.062 nan 4.420 nan 0.000 0.274 180 P C -0.827 176.503 177.300 0.050 0.000 1.231 180 P CA -0.066 63.096 63.100 0.104 0.000 0.790 180 P CB 0.758 32.501 31.700 0.073 0.000 0.951 181 Y N 1.489 121.831 120.300 0.070 0.000 2.376 181 Y HA 0.237 4.786 4.550 -0.003 0.000 0.325 181 Y C -0.434 175.500 175.900 0.056 0.000 1.199 181 Y CA -1.611 56.538 58.100 0.082 0.000 1.206 181 Y CB 0.715 39.262 38.460 0.144 0.000 1.229 181 Y HN 0.360 nan 8.280 nan 0.000 0.480 182 P HA 0.032 nan 4.420 nan 0.000 0.236 182 P C -0.495 176.871 177.300 0.111 0.000 1.177 182 P CA 0.604 63.767 63.100 0.105 0.000 0.773 182 P CB 0.538 32.274 31.700 0.061 0.000 0.878 183 S N 1.736 117.526 115.700 0.149 0.000 2.519 183 S HA 0.469 4.937 4.470 -0.002 0.000 0.309 183 S C -2.518 172.147 174.600 0.109 0.000 1.100 183 S CA -1.124 57.141 58.200 0.108 0.000 1.059 183 S CB 2.134 65.377 63.200 0.071 0.000 1.008 183 S HN 0.068 nan 8.310 nan 0.000 0.478 184 P HA 0.355 nan 4.420 nan 0.000 0.276 184 P C -0.978 176.346 177.300 0.041 0.000 1.261 184 P CA -0.662 62.473 63.100 0.059 0.000 0.800 184 P CB 0.721 32.457 31.700 0.060 0.000 1.066 185 M N 0.873 120.489 119.600 0.027 0.000 2.395 185 M HA 0.475 4.953 4.480 -0.002 0.000 0.307 185 M C -1.767 174.571 176.300 0.064 0.000 1.091 185 M CA -0.813 54.508 55.300 0.035 0.000 0.919 185 M CB 1.312 33.929 32.600 0.029 0.000 1.662 185 M HN 0.141 nan 8.290 nan 0.000 0.440 186 L N 3.831 125.115 121.223 0.100 0.000 2.371 186 L HA 0.838 5.177 4.340 -0.002 0.000 0.262 186 L C -1.193 175.861 176.870 0.307 0.000 1.006 186 L CA -0.782 54.168 54.840 0.184 0.000 0.818 186 L CB 2.214 44.371 42.059 0.162 0.000 1.354 186 L HN 0.490 nan 8.230 nan 0.000 0.415 187 V N 0.503 120.616 119.914 0.333 0.000 2.638 187 V HA 0.963 5.081 4.120 -0.002 0.000 0.306 187 V C -0.444 175.664 176.094 0.022 0.000 1.052 187 V CA 0.058 62.495 62.300 0.229 0.000 0.885 187 V CB 1.786 33.666 31.823 0.096 0.000 0.999 187 V HN 0.775 nan 8.190 nan 0.000 0.424 188 G N 3.151 111.758 108.800 -0.323 0.000 2.533 188 G HA2 0.678 4.637 3.960 -0.002 0.000 0.304 188 G HA3 0.678 4.637 3.960 -0.002 0.000 0.304 188 G C -0.903 173.530 174.900 -0.778 0.000 1.263 188 G CA -0.563 43.981 45.100 -0.927 0.000 0.964 188 G HN 0.727 nan 8.290 nan 0.000 0.479 189 T N 0.751 114.672 114.554 -1.056 0.000 2.807 189 T HA 0.690 5.039 4.350 -0.002 0.000 0.279 189 T C -1.147 172.924 174.700 -1.049 0.000 0.993 189 T CA -0.006 61.655 62.100 -0.732 0.000 0.970 189 T CB 0.880 69.501 68.868 -0.412 0.000 0.950 189 T HN 0.298 nan 8.240 nan 0.000 0.441 190 F N 0.554 120.425 119.950 -0.131 0.000 2.675 190 F HA 0.729 5.255 4.527 -0.002 0.000 0.324 190 F C 0.533 176.308 175.800 -0.041 0.000 1.106 190 F CA -1.546 56.406 58.000 -0.080 0.000 0.970 190 F CB 0.814 39.779 39.000 -0.059 0.000 1.385 190 F HN 0.616 nan 8.300 nan 0.000 0.489 191 A N 0.882 123.818 122.820 0.195 0.000 2.507 191 A HA 0.377 4.695 4.320 -0.002 0.000 0.235 191 A C -0.784 176.864 177.584 0.107 0.000 1.070 191 A CA -0.160 51.943 52.037 0.110 0.000 0.768 191 A CB -0.021 19.032 19.000 0.088 0.000 1.011 191 A HN 0.650 nan 8.150 nan 0.000 0.502 192 L N 2.368 123.636 121.223 0.075 0.000 2.261 192 L HA 0.580 4.919 4.340 -0.002 0.000 0.289 192 L C 0.543 177.445 176.870 0.052 0.000 1.059 192 L CA 0.170 55.051 54.840 0.069 0.000 0.816 192 L CB 0.239 42.337 42.059 0.065 0.000 1.191 192 L HN 0.796 nan 8.230 nan 0.000 0.431 193 A N 6.671 129.518 122.820 0.044 0.000 2.340 193 A HA 0.587 4.906 4.320 -0.002 0.000 0.268 193 A C -1.691 175.905 177.584 0.020 0.000 1.100 193 A CA -1.174 50.873 52.037 0.016 0.000 0.803 193 A CB 0.086 19.076 19.000 -0.017 0.000 1.043 193 A HN 0.755 nan 8.150 nan 0.000 0.488 194 P HA -0.183 nan 4.420 nan 0.000 0.216 194 P C 1.656 178.968 177.300 0.021 0.000 1.150 194 P CA 2.054 65.165 63.100 0.019 0.000 0.843 194 P CB -0.291 31.415 31.700 0.011 0.000 0.787 195 C N -2.791 116.510 119.300 0.003 0.000 2.425 195 C HA -0.050 4.409 4.460 -0.002 0.000 0.277 195 C C 2.498 177.511 174.990 0.039 0.000 1.280 195 C CA 0.343 59.365 59.018 0.006 0.000 1.744 195 C CB -1.790 25.926 27.740 -0.039 0.000 1.989 195 C HN 0.067 nan 8.230 nan 0.000 0.491 196 V N 2.096 122.036 119.914 0.042 0.000 2.407 196 V HA -0.019 4.100 4.120 -0.002 0.000 0.245 196 V C 3.216 179.375 176.094 0.108 0.000 1.041 196 V CA 1.950 64.309 62.300 0.098 0.000 1.040 196 V CB -1.400 30.488 31.823 0.109 0.000 0.671 196 V HN 0.653 nan 8.190 nan 0.000 0.455 197 A N -0.134 122.734 122.820 0.079 0.000 1.978 197 A HA -0.287 4.032 4.320 -0.002 0.000 0.220 197 A C 2.268 179.896 177.584 0.074 0.000 1.170 197 A CA 2.125 54.207 52.037 0.075 0.000 0.636 197 A CB -0.427 18.609 19.000 0.060 0.000 0.810 197 A HN 0.666 nan 8.150 nan 0.000 0.448 198 E N -0.974 119.269 120.200 0.072 0.000 2.028 198 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 198 E C 0.859 177.512 176.600 0.089 0.000 0.984 198 E CA 0.681 57.123 56.400 0.070 0.000 0.800 198 E CB 0.081 29.817 29.700 0.061 0.000 0.758 198 E HN 0.472 nan 8.360 nan 0.000 0.448 199 R N -0.218 120.357 120.500 0.126 0.000 2.561 199 R HA 0.211 4.550 4.340 -0.002 0.000 0.266 199 R C -1.751 174.694 176.300 0.242 0.000 1.091 199 R CA -0.689 55.511 56.100 0.166 0.000 0.927 199 R CB 0.981 31.381 30.300 0.167 0.000 1.240 199 R HN -0.004 nan 8.270 nan 0.000 0.449 200 N N 2.346 121.232 118.700 0.311 0.000 2.483 200 N HA 0.169 4.908 4.740 -0.002 0.000 0.264 200 N C -0.970 174.814 175.510 0.456 0.000 1.197 200 N CA 0.336 53.650 53.050 0.439 0.000 0.927 200 N CB 0.649 39.472 38.487 0.560 0.000 1.065 200 N HN 0.333 nan 8.380 nan 0.000 0.461 201 R N 1.564 122.386 120.500 0.538 0.000 2.502 201 R HA 0.408 4.747 4.340 -0.002 0.000 0.300 201 R C -1.208 175.430 176.300 0.564 0.000 0.984 201 R CA -0.983 55.374 56.100 0.430 0.000 0.882 201 R CB 1.694 32.181 30.300 0.310 0.000 1.180 201 R HN 0.315 nan 8.270 nan 0.000 0.444 202 L N 3.395 124.803 121.223 0.308 0.000 2.307 202 L HA 0.486 4.825 4.340 -0.002 0.000 0.284 202 L C -1.581 175.382 176.870 0.154 0.000 1.023 202 L CA -0.419 54.589 54.840 0.280 0.000 0.810 202 L CB 0.791 42.861 42.059 0.018 0.000 1.231 202 L HN 0.473 nan 8.230 nan 0.000 0.423 203 Y N 4.434 124.983 120.300 0.416 0.000 2.409 203 Y HA 0.714 5.263 4.550 -0.001 0.000 0.343 203 Y C -0.050 176.125 175.900 0.459 0.000 0.973 203 Y CA -0.758 57.586 58.100 0.407 0.000 1.064 203 Y CB 2.120 40.693 38.460 0.187 0.000 1.207 203 Y HN 0.548 nan 8.280 nan 0.000 0.452 204 V N -0.767 119.445 119.914 0.498 0.000 3.078 204 V HA 0.886 5.005 4.120 -0.002 0.000 0.311 204 V C -1.468 174.507 176.094 -0.199 0.000 1.138 204 V CA -0.795 61.567 62.300 0.104 0.000 1.007 204 V CB 2.246 33.949 31.823 -0.199 0.000 1.045 204 V HN 0.763 nan 8.190 nan 0.000 0.432 205 D N 0.259 120.335 120.400 -0.540 0.000 2.559 205 D HA 0.456 5.095 4.640 -0.002 0.000 0.250 205 D C 0.451 176.480 176.300 -0.451 0.000 1.135 205 D CA -0.230 53.405 54.000 -0.610 0.000 0.955 205 D CB 1.505 42.011 40.800 -0.489 0.000 1.442 205 D HN 0.326 nan 8.370 nan 0.000 0.471 206 S N -0.817 114.738 115.700 -0.243 0.000 2.547 206 S HA -0.083 4.386 4.470 -0.002 0.000 0.235 206 S C 0.992 175.551 174.600 -0.068 0.000 0.980 206 S CA 0.578 58.762 58.200 -0.026 0.000 0.941 206 S CB -0.191 63.055 63.200 0.076 0.000 0.763 206 S HN 0.394 nan 8.310 nan 0.000 0.532 207 Q N -0.208 119.511 119.800 -0.135 0.000 2.319 207 Q HA 0.285 4.624 4.340 -0.002 0.000 0.202 207 Q C 1.329 177.264 176.000 -0.108 0.000 0.896 207 Q CA 0.448 56.190 55.803 -0.101 0.000 0.942 207 Q CB 0.291 28.975 28.738 -0.091 0.000 1.083 207 Q HN 0.552 nan 8.270 nan 0.000 0.510 208 G N 0.104 108.803 108.800 -0.168 0.000 2.141 208 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.231 208 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.231 208 G C 0.431 175.188 174.900 -0.238 0.000 0.984 208 G CA -0.156 44.845 45.100 -0.165 0.000 0.660 208 G HN 0.538 nan 8.290 nan 0.000 0.525 209 G N -0.563 108.005 108.800 -0.386 0.000 2.444 209 G HA2 0.683 4.641 3.960 -0.002 0.000 0.268 209 G HA3 0.683 4.641 3.960 -0.002 0.000 0.268 209 G C -0.414 174.130 174.900 -0.594 0.000 1.203 209 G CA -0.005 44.712 45.100 -0.639 0.000 0.835 209 G HN 1.198 nan 8.290 nan 0.000 0.543 210 L N 1.122 122.063 121.223 -0.470 0.000 2.455 210 L HA 0.793 5.131 4.340 -0.002 0.000 0.264 210 L C -0.564 176.372 176.870 0.110 0.000 0.968 210 L CA -0.774 54.045 54.840 -0.035 0.000 0.827 210 L CB 2.142 44.135 42.059 -0.111 0.000 1.317 210 L HN 0.757 nan 8.230 nan 0.000 0.407 211 A N 3.477 126.496 122.820 0.332 0.000 2.429 211 A HA 0.611 4.930 4.320 -0.002 0.000 0.289 211 A C -2.312 175.415 177.584 0.240 0.000 1.043 211 A CA -0.321 51.785 52.037 0.115 0.000 0.722 211 A CB 1.180 20.148 19.000 -0.052 0.000 1.243 211 A HN 0.594 nan 8.150 nan 0.000 0.415 212 Y N 2.609 122.875 120.300 -0.056 0.000 2.331 212 Y HA 0.724 5.273 4.550 -0.002 0.000 0.334 212 Y C -1.872 174.049 175.900 0.035 0.000 0.960 212 Y CA -2.141 56.054 58.100 0.158 0.000 1.130 212 Y CB 1.000 39.615 38.460 0.258 0.000 1.164 212 Y HN 0.514 nan 8.280 nan 0.000 0.458 213 F N 7.943 128.054 119.950 0.268 0.000 2.444 213 F HA 0.549 5.074 4.527 -0.003 0.000 0.342 213 F C -0.956 174.841 175.800 -0.005 0.000 1.121 213 F CA -0.888 57.138 58.000 0.043 0.000 0.997 213 F CB 1.153 40.240 39.000 0.146 0.000 1.130 213 F HN 0.432 nan 8.300 nan 0.000 0.454 214 Y N 2.029 122.330 120.300 0.002 0.000 2.581 214 Y HA 0.678 5.227 4.550 -0.002 0.000 0.337 214 Y C -3.408 172.509 175.900 0.029 0.000 1.108 214 Y CA -3.559 54.526 58.100 -0.024 0.000 1.033 214 Y CB 1.019 39.354 38.460 -0.209 0.000 1.318 214 Y HN 0.214 nan 8.280 nan 0.000 0.459 215 P HA 0.409 nan 4.420 nan 0.000 0.274 215 P C -1.149 176.259 177.300 0.180 0.000 1.231 215 P CA 0.113 63.301 63.100 0.146 0.000 0.790 215 P CB 2.361 34.138 31.700 0.129 0.000 0.951 216 I N 0.609 121.225 120.570 0.077 0.000 2.644 216 I HA 0.558 4.727 4.170 -0.002 0.000 0.291 216 I C 0.191 176.301 176.117 -0.012 0.000 1.180 216 I CA 0.333 61.670 61.300 0.063 0.000 1.040 216 I CB 1.421 39.460 38.000 0.065 0.000 1.255 216 I HN 0.810 nan 8.210 nan 0.000 0.422 217 G N 5.568 114.316 108.800 -0.086 0.000 2.645 217 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.246 217 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.246 217 G C 0.349 175.121 174.900 -0.212 0.000 1.322 217 G CA 0.554 45.517 45.100 -0.229 0.000 0.898 217 G HN 0.595 nan 8.290 nan 0.000 0.573 218 F N 1.006 120.968 119.950 0.021 0.000 2.206 218 F HA 0.178 4.703 4.527 -0.002 0.000 0.298 218 F C 2.187 177.999 175.800 0.019 0.000 1.090 218 F CA 1.854 59.865 58.000 0.018 0.000 1.323 218 F CB 0.038 39.044 39.000 0.010 0.000 1.028 218 F HN 0.510 nan 8.300 nan 0.000 0.492 219 D N -2.182 118.338 120.400 0.201 0.000 2.712 219 D HA 0.153 4.792 4.640 -0.002 0.000 0.300 219 D C 0.181 176.528 176.300 0.078 0.000 1.521 219 D CA -0.164 53.912 54.000 0.127 0.000 0.790 219 D CB 0.085 40.955 40.800 0.118 0.000 1.155 219 D HN -0.105 nan 8.370 nan 0.000 0.456 220 R N 0.246 120.781 120.500 0.058 0.000 2.888 220 R HA 0.932 5.271 4.340 -0.002 0.000 0.264 220 R C -0.906 175.408 176.300 0.023 0.000 1.045 220 R CA -0.910 55.206 56.100 0.028 0.000 0.962 220 R CB 1.744 32.039 30.300 -0.008 0.000 1.210 220 R HN 0.122 nan 8.270 nan 0.000 0.479 221 A N 1.011 123.839 122.820 0.013 0.000 2.475 221 A HA 0.744 5.063 4.320 -0.002 0.000 0.301 221 A C -0.759 176.767 177.584 -0.098 0.000 1.059 221 A CA -0.789 51.242 52.037 -0.011 0.000 0.710 221 A CB 1.634 20.680 19.000 0.077 0.000 1.288 221 A HN 0.382 nan 8.150 nan 0.000 0.408 222 R N 0.231 120.535 120.500 -0.327 0.000 2.536 222 R HA 0.600 4.938 4.340 -0.002 0.000 0.279 222 R C -1.455 174.643 176.300 -0.338 0.000 1.001 222 R CA -0.731 55.101 56.100 -0.446 0.000 1.027 222 R CB 1.488 31.223 30.300 -0.942 0.000 1.096 222 R HN 0.601 nan 8.270 nan 0.000 0.502 223 L N 1.754 122.894 121.223 -0.139 0.000 2.372 223 L HA 0.372 4.710 4.340 -0.002 0.000 0.274 223 L C -1.241 175.641 176.870 0.020 0.000 0.988 223 L CA -0.629 54.125 54.840 -0.143 0.000 0.833 223 L CB 1.970 44.019 42.059 -0.017 0.000 1.236 223 L HN 0.260 nan 8.230 nan 0.000 0.410 224 V N 5.849 125.760 119.914 -0.004 0.000 2.394 224 V HA 0.693 4.812 4.120 -0.002 0.000 0.282 224 V C -0.036 176.128 176.094 0.116 0.000 1.031 224 V CA -0.319 62.071 62.300 0.151 0.000 0.881 224 V CB 1.590 33.567 31.823 0.256 0.000 0.982 224 V HN 0.679 nan 8.190 nan 0.000 0.451 225 V N 2.071 122.051 119.914 0.109 0.000 3.001 225 V HA 0.967 5.086 4.120 -0.002 0.000 0.314 225 V C -0.413 175.593 176.094 -0.148 0.000 1.099 225 V CA -0.555 61.712 62.300 -0.055 0.000 0.989 225 V CB 2.145 33.958 31.823 -0.017 0.000 1.040 225 V HN 0.773 nan 8.190 nan 0.000 0.434 226 S N 1.387 116.819 115.700 -0.446 0.000 2.546 226 S HA 0.900 5.369 4.470 -0.002 0.000 0.272 226 S C -1.633 172.504 174.600 -0.773 0.000 1.140 226 S CA -0.338 57.649 58.200 -0.355 0.000 0.920 226 S CB 1.098 64.200 63.200 -0.163 0.000 1.083 226 S HN 0.719 nan 8.310 nan 0.000 0.476 227 F N 2.044 121.983 119.950 -0.019 0.000 2.662 227 F HA 0.562 5.090 4.527 0.001 0.000 0.312 227 F C -2.402 173.381 175.800 -0.028 0.000 1.113 227 F CA -1.959 56.013 58.000 -0.046 0.000 0.951 227 F CB 1.247 40.214 39.000 -0.055 0.000 1.344 227 F HN 0.313 nan 8.300 nan 0.000 0.462 228 P HA 0.079 nan 4.420 nan 0.000 0.266 228 P C 0.708 178.062 177.300 0.090 0.000 1.193 228 P CA 0.109 63.263 63.100 0.091 0.000 0.770 228 P CB 0.698 32.432 31.700 0.058 0.000 0.836 229 R N 2.382 122.923 120.500 0.069 0.000 2.112 229 R HA -0.252 4.087 4.340 -0.002 0.000 0.242 229 R C 1.574 177.899 176.300 0.041 0.000 1.137 229 R CA 1.818 57.953 56.100 0.059 0.000 0.944 229 R CB -0.210 30.120 30.300 0.050 0.000 0.857 229 R HN 0.472 nan 8.270 nan 0.000 0.435 230 E N 0.020 120.236 120.200 0.027 0.000 2.107 230 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 230 E C 1.750 178.345 176.600 -0.009 0.000 0.982 230 E CA 1.022 57.427 56.400 0.008 0.000 0.809 230 E CB -0.172 29.530 29.700 0.003 0.000 0.756 230 E HN 0.537 nan 8.360 nan 0.000 0.459 231 E N 0.905 121.100 120.200 -0.009 0.000 2.051 231 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 231 E C 2.011 178.560 176.600 -0.085 0.000 0.991 231 E CA 1.073 57.438 56.400 -0.059 0.000 0.799 231 E CB -0.035 29.629 29.700 -0.060 0.000 0.748 231 E HN 0.145 nan 8.360 nan 0.000 0.449 232 A N 1.663 124.490 122.820 0.010 0.000 1.917 232 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 232 A C 2.242 179.815 177.584 -0.019 0.000 1.182 232 A CA 1.746 53.807 52.037 0.040 0.000 0.633 232 A CB -0.675 18.405 19.000 0.134 0.000 0.819 232 A HN 0.261 nan 8.150 nan 0.000 0.448 233 R N -0.254 120.241 120.500 -0.008 0.000 2.070 233 R HA -0.172 4.167 4.340 -0.002 0.000 0.233 233 R C 2.132 178.412 176.300 -0.034 0.000 1.137 233 R CA 1.827 57.920 56.100 -0.013 0.000 0.945 233 R CB -0.336 29.963 30.300 -0.001 0.000 0.845 233 R HN 0.716 nan 8.270 nan 0.000 0.430 234 E N 0.402 120.572 120.200 -0.050 0.000 2.049 234 E HA -0.243 4.106 4.350 -0.002 0.000 0.198 234 E C 2.124 178.673 176.600 -0.085 0.000 1.007 234 E CA 1.745 58.107 56.400 -0.063 0.000 0.809 234 E CB -0.211 29.443 29.700 -0.077 0.000 0.749 234 E HN 0.357 nan 8.360 nan 0.000 0.450 235 L N 0.203 121.345 121.223 -0.136 0.000 2.083 235 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 235 L C 2.535 179.337 176.870 -0.113 0.000 1.083 235 L CA 0.672 55.409 54.840 -0.170 0.000 0.752 235 L CB -0.285 41.581 42.059 -0.321 0.000 0.899 235 L HN 0.228 nan 8.230 nan 0.000 0.433 236 M N -0.739 118.806 119.600 -0.092 0.000 2.419 236 M HA -0.034 4.445 4.480 -0.002 0.000 0.264 236 M C 2.492 178.790 176.300 -0.003 0.000 1.082 236 M CA 1.277 56.547 55.300 -0.050 0.000 1.119 236 M CB -1.045 31.531 32.600 -0.040 0.000 1.398 236 M HN 0.265 nan 8.290 nan 0.000 0.453 237 A N -0.066 122.746 122.820 -0.013 0.000 1.969 237 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 237 A C 1.058 178.645 177.584 0.005 0.000 1.169 237 A CA 1.120 53.157 52.037 -0.000 0.000 0.635 237 A CB -0.606 18.389 19.000 -0.008 0.000 0.810 237 A HN 0.399 nan 8.150 nan 0.000 0.445 238 D N 0.547 120.944 120.400 -0.005 0.000 2.470 238 D HA 0.138 4.777 4.640 -0.002 0.000 0.226 238 D C 1.452 177.767 176.300 0.025 0.000 1.196 238 D CA 0.725 54.727 54.000 0.002 0.000 0.979 238 D CB 0.377 41.168 40.800 -0.015 0.000 1.059 238 D HN 0.339 nan 8.370 nan 0.000 0.515 239 T N 0.837 115.414 114.554 0.038 0.000 3.035 239 T HA -0.079 4.270 4.350 -0.002 0.000 0.268 239 T C 1.716 176.460 174.700 0.074 0.000 1.109 239 T CA 0.547 62.686 62.100 0.065 0.000 1.119 239 T CB -0.007 68.897 68.868 0.060 0.000 0.900 239 T HN 0.232 nan 8.240 nan 0.000 0.503 240 R N 0.501 121.032 120.500 0.051 0.000 2.307 240 R HA 0.314 4.653 4.340 -0.002 0.000 0.199 240 R C 1.948 178.278 176.300 0.050 0.000 1.000 240 R CA 0.581 56.710 56.100 0.048 0.000 1.023 240 R CB -0.190 30.128 30.300 0.030 0.000 0.908 240 R HN 0.612 nan 8.270 nan 0.000 0.473 241 G N 0.587 109.418 108.800 0.051 0.000 2.175 241 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.244 241 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.244 241 G C 0.760 175.667 174.900 0.012 0.000 0.982 241 G CA 0.494 45.624 45.100 0.049 0.000 0.641 241 G HN 0.411 nan 8.290 nan 0.000 0.527 242 E N 1.423 121.623 120.200 0.002 0.000 2.077 242 E HA -0.026 4.322 4.350 -0.002 0.000 0.193 242 E C 2.536 179.120 176.600 -0.026 0.000 0.989 242 E CA 2.297 58.690 56.400 -0.012 0.000 0.800 242 E CB -0.533 29.161 29.700 -0.011 0.000 0.746 242 E HN 0.447 nan 8.360 nan 0.000 0.452 243 S N -0.049 115.629 115.700 -0.036 0.000 2.382 243 S HA -0.106 4.362 4.470 -0.002 0.000 0.228 243 S C 1.691 176.239 174.600 -0.085 0.000 1.027 243 S CA 0.979 59.142 58.200 -0.062 0.000 0.991 243 S CB -0.353 62.803 63.200 -0.075 0.000 0.823 243 S HN 0.296 nan 8.310 nan 0.000 0.469 244 L N 2.056 123.234 121.223 -0.075 0.000 2.044 244 L HA 0.053 4.392 4.340 -0.002 0.000 0.205 244 L C 2.224 179.079 176.870 -0.026 0.000 1.075 244 L CA 1.631 56.424 54.840 -0.078 0.000 0.747 244 L CB -0.489 41.539 42.059 -0.051 0.000 0.903 244 L HN 0.094 nan 8.230 nan 0.000 0.435 245 R N -0.921 119.568 120.500 -0.019 0.000 2.091 245 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 245 R C 2.315 178.602 176.300 -0.022 0.000 1.136 245 R CA 1.279 57.366 56.100 -0.021 0.000 0.959 245 R CB -0.357 29.924 30.300 -0.031 0.000 0.856 245 R HN 0.318 nan 8.270 nan 0.000 0.437 246 R N 0.463 120.948 120.500 -0.025 0.000 2.081 246 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 246 R C 2.239 178.541 176.300 0.002 0.000 1.131 246 R CA 1.234 57.323 56.100 -0.019 0.000 0.960 246 R CB -0.480 29.804 30.300 -0.026 0.000 0.856 246 R HN 0.088 nan 8.270 nan 0.000 0.436 247 R N 1.327 121.823 120.500 -0.008 0.000 2.081 247 R HA -0.038 4.301 4.340 -0.002 0.000 0.235 247 R C 2.328 178.764 176.300 0.227 0.000 1.131 247 R CA 1.288 57.412 56.100 0.039 0.000 0.960 247 R CB -0.782 29.434 30.300 -0.140 0.000 0.856 247 R HN 0.192 nan 8.270 nan 0.000 0.436 248 L N 0.157 121.474 121.223 0.156 0.000 2.042 248 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 248 L C 2.538 179.335 176.870 -0.122 0.000 1.076 248 L CA 1.701 56.555 54.840 0.023 0.000 0.749 248 L CB -0.485 41.565 42.059 -0.016 0.000 0.893 248 L HN 0.348 nan 8.230 nan 0.000 0.432 249 Q N -0.498 119.271 119.800 -0.051 0.000 2.291 249 Q HA -0.154 4.184 4.340 -0.002 0.000 0.206 249 Q C 2.246 178.240 176.000 -0.011 0.000 0.976 249 Q CA 0.849 56.607 55.803 -0.075 0.000 0.875 249 Q CB -0.002 28.705 28.738 -0.051 0.000 0.927 249 Q HN 0.418 nan 8.270 nan 0.000 0.450 250 R N -0.245 120.314 120.500 0.099 0.000 2.193 250 R HA -0.117 4.221 4.340 -0.002 0.000 0.229 250 R C 1.250 177.706 176.300 0.259 0.000 1.110 250 R CA 1.313 57.513 56.100 0.168 0.000 0.988 250 R CB 0.098 30.511 30.300 0.188 0.000 0.871 250 R HN 0.413 nan 8.270 nan 0.000 0.458 251 F N -3.677 116.264 119.950 -0.014 0.000 2.974 251 F HA 0.355 4.880 4.527 -0.003 0.000 0.357 251 F C -0.467 175.293 175.800 -0.067 0.000 1.114 251 F CA -0.712 57.288 58.000 0.001 0.000 1.099 251 F CB 0.676 39.697 39.000 0.034 0.000 1.205 251 F HN -0.388 nan 8.300 nan 0.000 0.535 252 V N 2.384 121.962 119.914 -0.559 0.000 2.350 252 V HA 0.719 4.838 4.120 -0.002 0.000 0.285 252 V C 0.749 176.520 176.094 -0.538 0.000 1.014 252 V CA -0.626 61.116 62.300 -0.931 0.000 0.831 252 V CB 0.682 31.839 31.823 -1.109 0.000 1.000 252 V HN 0.396 nan 8.190 nan 0.000 0.433 253 G N 2.262 110.806 108.800 -0.427 0.000 2.616 253 G HA2 0.206 4.165 3.960 -0.002 0.000 0.268 253 G HA3 0.206 4.165 3.960 -0.002 0.000 0.268 253 G C 0.585 175.351 174.900 -0.225 0.000 1.213 253 G CA -0.278 44.687 45.100 -0.224 0.000 0.926 253 G HN 0.677 nan 8.290 nan 0.000 0.523 254 D N 0.248 120.568 120.400 -0.133 0.000 2.190 254 D HA -0.170 4.469 4.640 -0.002 0.000 0.200 254 D C 2.381 178.612 176.300 -0.115 0.000 0.992 254 D CA 1.494 55.427 54.000 -0.112 0.000 0.854 254 D CB 0.055 40.817 40.800 -0.063 0.000 0.936 254 D HN 0.701 nan 8.370 nan 0.000 0.462 255 E N 0.840 120.984 120.200 -0.094 0.000 2.219 255 E HA -0.150 4.198 4.350 -0.002 0.000 0.198 255 E C 1.164 177.691 176.600 -0.120 0.000 0.998 255 E CA 0.986 57.346 56.400 -0.065 0.000 0.818 255 E CB -0.381 29.318 29.700 -0.002 0.000 0.741 255 E HN 0.036 nan 8.360 nan 0.000 0.477 256 S N 0.204 115.770 115.700 -0.225 0.000 2.602 256 S HA 0.488 4.956 4.470 -0.002 0.000 0.240 256 S C 1.370 175.743 174.600 -0.379 0.000 0.992 256 S CA 0.096 58.066 58.200 -0.383 0.000 0.971 256 S CB 0.740 63.545 63.200 -0.658 0.000 0.855 256 S HN 0.492 nan 8.310 nan 0.000 0.481 257 A N 2.375 125.049 122.820 -0.244 0.000 1.908 257 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 257 A C 1.941 179.426 177.584 -0.166 0.000 1.181 257 A CA 1.455 53.377 52.037 -0.192 0.000 0.627 257 A CB -0.384 18.538 19.000 -0.130 0.000 0.818 257 A HN 0.538 nan 8.150 nan 0.000 0.445 258 E N -0.423 119.690 120.200 -0.144 0.000 2.150 258 E HA -0.065 4.283 4.350 -0.002 0.000 0.193 258 E C 2.242 178.770 176.600 -0.119 0.000 0.985 258 E CA 0.773 57.110 56.400 -0.105 0.000 0.814 258 E CB -0.253 29.402 29.700 -0.073 0.000 0.752 258 E HN 0.646 nan 8.360 nan 0.000 0.466 259 A N 1.226 123.926 122.820 -0.198 0.000 1.930 259 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 259 A C 2.144 179.667 177.584 -0.101 0.000 1.175 259 A CA 0.802 52.728 52.037 -0.184 0.000 0.627 259 A CB -0.440 18.284 19.000 -0.461 0.000 0.815 259 A HN 0.116 nan 8.150 nan 0.000 0.443 260 I N -0.174 120.297 120.570 -0.166 0.000 2.226 260 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 260 I C 2.926 178.984 176.117 -0.098 0.000 1.100 260 I CA 1.048 62.300 61.300 -0.079 0.000 1.374 260 I CB -0.384 37.544 38.000 -0.119 0.000 1.057 260 I HN 0.347 nan 8.210 nan 0.000 0.413 261 A N 0.856 123.617 122.820 -0.098 0.000 1.972 261 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 261 A C 2.494 180.032 177.584 -0.076 0.000 1.169 261 A CA 1.691 53.683 52.037 -0.076 0.000 0.635 261 A CB -0.668 18.296 19.000 -0.062 0.000 0.810 261 A HN 0.442 nan 8.150 nan 0.000 0.446 262 A N -0.501 122.267 122.820 -0.088 0.000 2.121 262 A HA 0.181 4.500 4.320 -0.002 0.000 0.218 262 A C 1.035 178.473 177.584 -0.243 0.000 1.154 262 A CA 0.893 52.884 52.037 -0.076 0.000 0.679 262 A CB -0.593 18.401 19.000 -0.010 0.000 0.795 262 A HN 0.358 nan 8.150 nan 0.000 0.458 263 V N 2.382 122.041 119.914 -0.426 0.000 2.302 263 V HA 0.026 4.145 4.120 -0.002 0.000 0.244 263 V C 1.645 177.620 176.094 -0.198 0.000 1.160 263 V CA 0.974 62.859 62.300 -0.692 0.000 1.127 263 V CB -0.630 30.884 31.823 -0.516 0.000 1.253 263 V HN 0.676 nan 8.190 nan 0.000 0.496 264 T N 0.128 114.669 114.554 -0.022 0.000 3.100 264 T HA 0.392 4.741 4.350 -0.002 0.000 0.253 264 T C 0.808 175.577 174.700 0.116 0.000 1.118 264 T CA 0.518 62.660 62.100 0.069 0.000 1.058 264 T CB 0.385 69.315 68.868 0.103 0.000 0.953 264 T HN 0.882 nan 8.240 nan 0.000 0.515 265 G N 0.246 109.166 108.800 0.201 0.000 2.466 265 G HA2 0.404 4.363 3.960 -0.002 0.000 0.291 265 G HA3 0.404 4.363 3.960 -0.002 0.000 0.291 265 G C 0.129 175.245 174.900 0.361 0.000 1.460 265 G CA -0.030 45.199 45.100 0.216 0.000 0.791 265 G HN 0.207 nan 8.290 nan 0.000 0.505 266 T N -2.673 112.073 114.554 0.321 0.000 3.054 266 T HA 0.203 4.552 4.350 -0.002 0.000 0.255 266 T C 2.010 176.944 174.700 0.390 0.000 1.035 266 T CA 1.400 63.796 62.100 0.493 0.000 0.941 266 T CB 0.381 69.415 68.868 0.278 0.000 1.026 266 T HN 0.323 nan 8.240 nan 0.000 0.533 267 S N 1.881 117.709 115.700 0.214 0.000 2.419 267 S HA 0.014 4.483 4.470 -0.002 0.000 0.235 267 S C 1.876 176.532 174.600 0.094 0.000 1.019 267 S CA 0.817 59.095 58.200 0.129 0.000 0.982 267 S CB -0.189 63.057 63.200 0.077 0.000 0.789 267 S HN 0.563 nan 8.310 nan 0.000 0.490 268 R N -0.528 119.995 120.500 0.038 0.000 2.393 268 R HA 0.230 4.569 4.340 -0.002 0.000 0.244 268 R C -0.613 175.614 176.300 -0.121 0.000 0.920 268 R CA -0.274 55.778 56.100 -0.081 0.000 1.076 268 R CB 0.056 30.235 30.300 -0.202 0.000 1.119 268 R HN 0.252 nan 8.270 nan 0.000 0.524 269 F N 2.210 122.162 119.950 0.004 0.000 2.572 269 F HA 0.010 4.536 4.527 -0.001 0.000 0.370 269 F C 0.865 176.673 175.800 0.012 0.000 1.103 269 F CA 0.609 58.623 58.000 0.024 0.000 1.286 269 F CB 0.521 39.572 39.000 0.086 0.000 1.105 269 F HN -0.334 nan 8.300 nan 0.000 0.583 270 K N 2.586 123.103 120.400 0.194 0.000 2.270 270 K HA 0.446 4.764 4.320 -0.002 0.000 0.255 270 K C 0.103 176.784 176.600 0.135 0.000 0.936 270 K CA -0.703 55.655 56.287 0.118 0.000 0.809 270 K CB 1.580 34.109 32.500 0.048 0.000 1.131 270 K HN 0.714 nan 8.250 nan 0.000 0.427 271 G N 1.914 110.773 108.800 0.098 0.000 2.554 271 G HA2 0.361 4.320 3.960 -0.002 0.000 0.238 271 G HA3 0.361 4.320 3.960 -0.002 0.000 0.238 271 G C -0.129 174.805 174.900 0.057 0.000 1.259 271 G CA -0.434 44.712 45.100 0.076 0.000 0.843 271 G HN 0.491 nan 8.290 nan 0.000 0.582 272 I N 1.877 122.472 120.570 0.041 0.000 2.474 272 I HA 0.262 4.431 4.170 -0.002 0.000 0.294 272 I C -2.092 174.016 176.117 -0.014 0.000 1.005 272 I CA -2.111 59.200 61.300 0.018 0.000 1.113 272 I CB 2.499 40.510 38.000 0.019 0.000 1.289 272 I HN 0.263 nan 8.210 nan 0.000 0.436 273 P HA 0.290 nan 4.420 nan 0.000 0.271 273 P C -0.860 176.391 177.300 -0.082 0.000 1.216 273 P CA 0.107 63.191 63.100 -0.026 0.000 0.771 273 P CB 0.506 32.200 31.700 -0.010 0.000 0.864 274 I N 2.099 122.619 120.570 -0.083 0.000 2.411 274 I HA 0.538 4.707 4.170 -0.002 0.000 0.284 274 I C 0.663 176.772 176.117 -0.014 0.000 1.012 274 I CA -0.229 60.962 61.300 -0.181 0.000 1.119 274 I CB 1.951 39.765 38.000 -0.310 0.000 1.261 274 I HN 0.388 nan 8.210 nan 0.000 0.448 275 G N 4.335 113.143 108.800 0.014 0.000 2.816 275 G HA2 0.611 4.570 3.960 -0.002 0.000 0.288 275 G HA3 0.611 4.570 3.960 -0.002 0.000 0.288 275 G C -2.208 172.859 174.900 0.278 0.000 1.334 275 G CA -0.530 44.664 45.100 0.156 0.000 0.978 275 G HN 0.428 nan 8.290 nan 0.000 0.493 276 Y N 0.136 120.539 120.300 0.172 0.000 2.317 276 Y HA 0.653 5.201 4.550 -0.002 0.000 0.325 276 Y C -1.447 174.507 175.900 0.090 0.000 1.066 276 Y CA -0.937 57.259 58.100 0.160 0.000 1.203 276 Y CB 1.525 40.107 38.460 0.203 0.000 1.127 276 Y HN 0.629 nan 8.280 nan 0.000 0.451 277 L N 5.972 127.066 121.223 -0.215 0.000 2.545 277 L HA 0.544 4.883 4.340 -0.002 0.000 0.258 277 L C -2.124 174.653 176.870 -0.156 0.000 0.942 277 L CA -0.368 54.402 54.840 -0.117 0.000 0.855 277 L CB 2.461 44.524 42.059 0.006 0.000 1.374 277 L HN 0.738 nan 8.230 nan 0.000 0.411 278 N N 4.969 123.621 118.700 -0.080 0.000 2.594 278 N HA 0.353 5.091 4.740 -0.002 0.000 0.280 278 N C -1.422 174.211 175.510 0.204 0.000 1.156 278 N CA -0.552 52.505 53.050 0.012 0.000 0.831 278 N CB 1.251 39.608 38.487 -0.218 0.000 1.379 278 N HN 0.681 nan 8.380 nan 0.000 0.536 279 L N 2.252 123.656 121.223 0.303 0.000 2.485 279 L HA 0.005 4.343 4.340 -0.002 0.000 0.275 279 L C 1.270 178.402 176.870 0.435 0.000 1.207 279 L CA 0.112 55.143 54.840 0.318 0.000 0.855 279 L CB 0.589 42.815 42.059 0.279 0.000 1.114 279 L HN 0.606 nan 8.230 nan 0.000 0.485 280 D N 1.719 122.259 120.400 0.234 0.000 2.269 280 D HA -0.030 4.608 4.640 -0.002 0.000 0.208 280 D C 0.407 176.673 176.300 -0.057 0.000 0.963 280 D CA 1.207 55.253 54.000 0.076 0.000 0.864 280 D CB 0.346 41.141 40.800 -0.008 0.000 0.936 280 D HN 0.326 nan 8.370 nan 0.000 0.505 281 R N 0.270 120.798 120.500 0.048 0.000 2.513 281 R HA 0.166 4.505 4.340 -0.002 0.000 0.301 281 R C -0.168 176.299 176.300 0.278 0.000 0.968 281 R CA -0.583 55.510 56.100 -0.012 0.000 0.872 281 R CB 1.106 31.312 30.300 -0.156 0.000 1.177 281 R HN -0.000 nan 8.270 nan 0.000 0.444 282 Y N 1.157 121.546 120.300 0.149 0.000 2.462 282 Y HA 0.149 4.697 4.550 -0.002 0.000 0.261 282 Y C 0.354 176.501 175.900 0.412 0.000 1.146 282 Y CA -0.605 57.675 58.100 0.301 0.000 1.283 282 Y CB 0.449 39.130 38.460 0.368 0.000 1.090 282 Y HN 0.519 nan 8.280 nan 0.000 0.526 283 W N -1.120 120.341 121.300 0.269 0.000 3.146 283 W HA 0.728 5.386 4.660 -0.002 0.000 0.319 283 W C -1.839 174.750 176.519 0.115 0.000 1.258 283 W CA -1.697 55.755 57.345 0.179 0.000 1.189 283 W CB 0.970 30.546 29.460 0.193 0.000 1.412 283 W HN -0.217 nan 8.180 nan 0.000 0.567 284 A N 2.235 125.145 122.820 0.149 0.000 2.540 284 A HA 0.589 4.908 4.320 -0.002 0.000 0.297 284 A C 0.027 177.750 177.584 0.232 0.000 1.056 284 A CA 0.174 52.169 52.037 -0.072 0.000 0.700 284 A CB 1.158 20.101 19.000 -0.094 0.000 1.280 284 A HN 0.845 nan 8.150 nan 0.000 0.398 285 D N 0.882 121.444 120.400 0.270 0.000 3.608 285 D HA -0.255 4.384 4.640 -0.002 0.000 0.152 285 D C 0.416 176.906 176.300 0.318 0.000 0.971 285 D CA 1.930 56.105 54.000 0.291 0.000 1.072 285 D CB -0.514 40.400 40.800 0.191 0.000 0.507 285 D HN 0.969 nan 8.370 nan 0.000 0.520 286 N N 1.042 119.846 118.700 0.173 0.000 2.327 286 N HA 0.195 4.934 4.740 -0.002 0.000 0.231 286 N C -0.555 175.016 175.510 0.102 0.000 1.130 286 N CA 0.015 53.133 53.050 0.114 0.000 0.845 286 N CB 0.417 38.936 38.487 0.052 0.000 1.073 286 N HN 0.153 nan 8.380 nan 0.000 0.496 287 V N 0.282 120.297 119.914 0.168 0.000 2.444 287 V HA 0.808 4.927 4.120 -0.002 0.000 0.294 287 V C -0.075 176.149 176.094 0.215 0.000 1.022 287 V CA -1.014 61.368 62.300 0.137 0.000 0.850 287 V CB 0.985 32.870 31.823 0.104 0.000 0.992 287 V HN 0.453 nan 8.190 nan 0.000 0.426 288 A N 5.892 128.801 122.820 0.148 0.000 2.384 288 A HA 1.027 5.346 4.320 -0.002 0.000 0.312 288 A C -0.770 176.891 177.584 0.128 0.000 1.113 288 A CA -0.740 51.413 52.037 0.194 0.000 0.779 288 A CB 1.908 20.937 19.000 0.048 0.000 1.307 288 A HN 0.765 nan 8.150 nan 0.000 0.436 289 M N 0.416 120.127 119.600 0.185 0.000 2.658 289 M HA 0.673 5.152 4.480 -0.002 0.000 0.295 289 M C -1.200 175.152 176.300 0.087 0.000 1.248 289 M CA -0.750 54.603 55.300 0.088 0.000 0.843 289 M CB 2.267 34.902 32.600 0.057 0.000 1.749 289 M HN 0.742 nan 8.290 nan 0.000 0.464 290 L N -1.112 120.108 121.223 -0.005 0.000 2.409 290 L HA 1.082 5.421 4.340 -0.002 0.000 0.255 290 L C 0.052 176.832 176.870 -0.150 0.000 1.027 290 L CA -0.089 54.746 54.840 -0.007 0.000 0.834 290 L CB 1.087 43.181 42.059 0.059 0.000 1.426 290 L HN 0.875 nan 8.230 nan 0.000 0.411 291 G N 0.586 109.267 108.800 -0.198 0.000 2.574 291 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.286 291 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.286 291 G C 0.351 174.896 174.900 -0.591 0.000 1.212 291 G CA 0.703 45.633 45.100 -0.282 0.000 0.979 291 G HN 0.915 nan 8.290 nan 0.000 0.557 292 D N 1.124 121.347 120.400 -0.294 0.000 2.350 292 D HA 0.237 4.876 4.640 -0.002 0.000 0.216 292 D C 2.578 178.749 176.300 -0.215 0.000 0.968 292 D CA 1.642 55.498 54.000 -0.240 0.000 0.894 292 D CB -0.559 40.182 40.800 -0.099 0.000 0.909 292 D HN 0.792 nan 8.370 nan 0.000 0.520 293 A N 0.452 123.149 122.820 -0.204 0.000 1.969 293 A HA -0.094 4.224 4.320 -0.002 0.000 0.218 293 A C 2.115 179.603 177.584 -0.160 0.000 1.169 293 A CA 1.016 52.974 52.037 -0.132 0.000 0.635 293 A CB -0.446 18.504 19.000 -0.083 0.000 0.810 293 A HN 0.421 nan 8.150 nan 0.000 0.445 294 I N -3.702 116.678 120.570 -0.318 0.000 3.939 294 I HA 0.277 4.445 4.170 -0.002 0.000 0.313 294 I C 0.313 176.314 176.117 -0.194 0.000 1.274 294 I CA -0.235 60.897 61.300 -0.280 0.000 1.301 294 I CB -0.090 37.587 38.000 -0.537 0.000 1.105 294 I HN 0.415 nan 8.210 nan 0.000 0.427 295 H N -0.604 118.392 119.070 -0.123 0.000 2.996 295 H HA 0.624 5.179 4.556 -0.002 0.000 0.368 295 H C -1.514 173.761 175.328 -0.090 0.000 1.185 295 H CA -1.132 54.848 56.048 -0.113 0.000 1.160 295 H CB 0.509 30.184 29.762 -0.145 0.000 1.820 295 H HN -0.087 nan 8.280 nan 0.000 0.547 296 N N 1.570 120.292 118.700 0.037 0.000 2.399 296 N HA 0.399 5.138 4.740 -0.002 0.000 0.280 296 N C -0.779 174.740 175.510 0.014 0.000 1.008 296 N CA -0.692 52.374 53.050 0.026 0.000 0.894 296 N CB 2.617 41.115 38.487 0.018 0.000 1.273 296 N HN 0.616 nan 8.380 nan 0.000 0.486 297 V N -0.628 119.307 119.914 0.035 0.000 2.612 297 V HA 0.452 4.571 4.120 -0.002 0.000 0.301 297 V C 0.397 176.509 176.094 0.031 0.000 1.046 297 V CA -0.859 61.457 62.300 0.027 0.000 0.946 297 V CB 1.200 33.035 31.823 0.020 0.000 1.003 297 V HN 0.733 nan 8.190 nan 0.000 0.459 298 H N 6.313 125.367 119.070 -0.027 0.000 3.070 298 H HA 0.188 4.743 4.556 -0.002 0.000 0.313 298 H C -1.522 173.761 175.328 -0.074 0.000 0.997 298 H CA -0.456 55.529 56.048 -0.106 0.000 1.438 298 H CB 1.383 31.035 29.762 -0.183 0.000 1.455 298 H HN 0.596 nan 8.280 nan 0.000 0.575 299 P HA -0.179 nan 4.420 nan 0.000 0.226 299 P C 1.596 178.975 177.300 0.132 0.000 1.146 299 P CA 0.903 64.000 63.100 -0.006 0.000 0.773 299 P CB 0.080 31.737 31.700 -0.071 0.000 0.772 300 I N 0.848 121.609 120.570 0.317 0.000 2.423 300 I HA -0.216 3.952 4.170 -0.002 0.000 0.254 300 I C 2.040 178.180 176.117 0.038 0.000 1.151 300 I CA 1.940 63.333 61.300 0.155 0.000 1.421 300 I CB -0.298 37.707 38.000 0.007 0.000 1.079 300 I HN 0.069 nan 8.210 nan 0.000 0.431 301 T N -2.464 112.113 114.554 0.038 0.000 3.023 301 T HA 0.086 4.435 4.350 -0.002 0.000 0.266 301 T C 1.678 176.388 174.700 0.016 0.000 1.093 301 T CA 0.710 62.824 62.100 0.024 0.000 1.129 301 T CB -0.137 68.771 68.868 0.067 0.000 0.899 301 T HN 0.568 nan 8.240 nan 0.000 0.491 302 G N 1.138 109.962 108.800 0.041 0.000 2.189 302 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.267 302 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.267 302 G C 0.728 175.630 174.900 0.004 0.000 0.975 302 G CA 0.522 45.641 45.100 0.032 0.000 0.644 302 G HN 0.596 nan 8.290 nan 0.000 0.537 303 Q N 0.030 119.830 119.800 0.001 0.000 2.320 303 Q HA 0.282 4.621 4.340 -0.002 0.000 0.201 303 Q C 2.519 178.525 176.000 0.011 0.000 0.910 303 Q CA 0.430 56.225 55.803 -0.013 0.000 0.946 303 Q CB 0.268 28.985 28.738 -0.035 0.000 1.062 303 Q HN 0.532 nan 8.270 nan 0.000 0.503 304 G N 1.907 110.723 108.800 0.027 0.000 2.491 304 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.218 304 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.218 304 G C 1.375 176.303 174.900 0.047 0.000 1.180 304 G CA 0.963 46.089 45.100 0.044 0.000 0.774 304 G HN 0.346 nan 8.290 nan 0.000 0.562 305 M N 0.445 120.066 119.600 0.035 0.000 2.099 305 M HA -0.050 4.429 4.480 -0.002 0.000 0.262 305 M C 2.365 178.686 176.300 0.035 0.000 1.067 305 M CA 1.977 57.298 55.300 0.035 0.000 1.124 305 M CB -0.419 32.200 32.600 0.032 0.000 1.353 305 M HN 0.354 nan 8.290 nan 0.000 0.410 306 N N 0.646 119.357 118.700 0.020 0.000 2.104 306 N HA -0.191 4.548 4.740 -0.002 0.000 0.190 306 N C 1.687 177.206 175.510 0.014 0.000 1.024 306 N CA 1.768 54.822 53.050 0.007 0.000 0.853 306 N CB -0.189 38.284 38.487 -0.023 0.000 1.008 306 N HN 0.459 nan 8.380 nan 0.000 0.424 307 L N 0.579 121.816 121.223 0.025 0.000 2.156 307 L HA -0.014 4.324 4.340 -0.002 0.000 0.208 307 L C 2.729 179.671 176.870 0.120 0.000 1.095 307 L CA 0.799 55.660 54.840 0.035 0.000 0.770 307 L CB -0.440 41.609 42.059 -0.017 0.000 0.914 307 L HN 0.161 nan 8.230 nan 0.000 0.439 308 A N 0.593 123.488 122.820 0.126 0.000 1.908 308 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 308 A C 2.215 179.846 177.584 0.079 0.000 1.181 308 A CA 1.633 53.727 52.037 0.095 0.000 0.627 308 A CB -0.636 18.394 19.000 0.051 0.000 0.818 308 A HN 0.345 nan 8.150 nan 0.000 0.445 309 I N -0.546 120.062 120.570 0.064 0.000 2.252 309 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 309 I C 2.518 178.673 176.117 0.064 0.000 1.102 309 I CA 1.553 62.888 61.300 0.059 0.000 1.385 309 I CB -0.413 37.615 38.000 0.047 0.000 1.064 309 I HN 0.426 nan 8.210 nan 0.000 0.414 310 E N 0.677 120.910 120.200 0.056 0.000 2.077 310 E HA -0.236 4.112 4.350 -0.002 0.000 0.193 310 E C 1.715 178.378 176.600 0.105 0.000 0.989 310 E CA 1.375 57.808 56.400 0.055 0.000 0.800 310 E CB -0.116 29.595 29.700 0.019 0.000 0.746 310 E HN 0.456 nan 8.360 nan 0.000 0.452 311 D N 0.596 121.081 120.400 0.142 0.000 2.097 311 D HA -0.144 4.495 4.640 -0.002 0.000 0.195 311 D C 1.936 178.383 176.300 0.244 0.000 0.989 311 D CA 1.366 55.520 54.000 0.256 0.000 0.827 311 D CB -0.356 40.601 40.800 0.262 0.000 0.966 311 D HN 0.158 nan 8.370 nan 0.000 0.456 312 A N 0.448 123.347 122.820 0.131 0.000 1.908 312 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 312 A C 2.362 179.980 177.584 0.057 0.000 1.181 312 A CA 2.322 54.400 52.037 0.069 0.000 0.627 312 A CB -0.845 18.189 19.000 0.057 0.000 0.818 312 A HN 0.237 nan 8.150 nan 0.000 0.445 313 S N -0.647 115.097 115.700 0.075 0.000 2.356 313 S HA -0.036 4.432 4.470 -0.002 0.000 0.223 313 S C 2.203 176.847 174.600 0.072 0.000 1.032 313 S CA 1.584 59.819 58.200 0.059 0.000 1.005 313 S CB -0.495 62.738 63.200 0.055 0.000 0.867 313 S HN 0.846 nan 8.310 nan 0.000 0.449 314 A N 0.934 123.836 122.820 0.137 0.000 1.933 314 A HA 0.008 4.327 4.320 -0.002 0.000 0.218 314 A C 2.110 179.801 177.584 0.179 0.000 1.175 314 A CA 1.542 53.698 52.037 0.199 0.000 0.628 314 A CB -0.707 18.471 19.000 0.296 0.000 0.814 314 A HN 0.547 nan 8.150 nan 0.000 0.444 315 L N -0.525 120.726 121.223 0.046 0.000 2.109 315 L HA 0.100 4.438 4.340 -0.002 0.000 0.207 315 L C 2.662 179.417 176.870 -0.191 0.000 1.086 315 L CA 1.834 56.466 54.840 -0.347 0.000 0.760 315 L CB -0.836 40.842 42.059 -0.634 0.000 0.910 315 L HN 0.325 nan 8.230 nan 0.000 0.437 316 A N -0.584 122.182 122.820 -0.090 0.000 1.908 316 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 316 A C 1.984 179.538 177.584 -0.050 0.000 1.181 316 A CA 2.046 54.045 52.037 -0.063 0.000 0.627 316 A CB -0.820 18.166 19.000 -0.024 0.000 0.818 316 A HN 0.520 nan 8.150 nan 0.000 0.445 317 D N -0.015 120.372 120.400 -0.022 0.000 2.097 317 D HA -0.046 4.592 4.640 -0.002 0.000 0.195 317 D C 2.285 178.566 176.300 -0.033 0.000 0.989 317 D CA 1.616 55.611 54.000 -0.010 0.000 0.827 317 D CB -0.540 40.270 40.800 0.016 0.000 0.966 317 D HN 0.426 nan 8.370 nan 0.000 0.456 318 A N 0.799 123.592 122.820 -0.046 0.000 1.877 318 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 318 A C 2.428 179.937 177.584 -0.126 0.000 1.186 318 A CA 0.916 52.909 52.037 -0.073 0.000 0.620 318 A CB -0.783 18.176 19.000 -0.068 0.000 0.822 318 A HN 0.188 nan 8.150 nan 0.000 0.443 319 L N -0.680 120.443 121.223 -0.166 0.000 2.056 319 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 319 L C 2.418 179.146 176.870 -0.236 0.000 1.078 319 L CA 1.727 56.443 54.840 -0.207 0.000 0.749 319 L CB -0.691 41.232 42.059 -0.226 0.000 0.901 319 L HN 0.477 nan 8.230 nan 0.000 0.433 320 D N 0.548 120.843 120.400 -0.174 0.000 2.116 320 D HA -0.223 4.416 4.640 -0.002 0.000 0.193 320 D C 2.260 178.524 176.300 -0.060 0.000 0.998 320 D CA 1.470 55.415 54.000 -0.092 0.000 0.836 320 D CB -0.029 40.809 40.800 0.064 0.000 0.951 320 D HN 0.190 nan 8.370 nan 0.000 0.449 321 L N -0.172 121.016 121.223 -0.058 0.000 2.046 321 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 321 L C 2.609 179.442 176.870 -0.062 0.000 1.077 321 L CA 1.160 55.974 54.840 -0.044 0.000 0.747 321 L CB -0.487 41.547 42.059 -0.042 0.000 0.896 321 L HN 0.102 nan 8.230 nan 0.000 0.432 322 A N -0.032 122.729 122.820 -0.099 0.000 1.898 322 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 322 A C 2.211 179.738 177.584 -0.095 0.000 1.181 322 A CA 1.183 53.160 52.037 -0.101 0.000 0.620 322 A CB -0.606 18.317 19.000 -0.129 0.000 0.819 322 A HN 0.350 nan 8.150 nan 0.000 0.442 323 L N -1.097 120.041 121.223 -0.141 0.000 2.201 323 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 323 L C 2.514 179.375 176.870 -0.015 0.000 1.105 323 L CA 0.957 55.718 54.840 -0.132 0.000 0.775 323 L CB -0.348 41.490 42.059 -0.368 0.000 0.913 323 L HN 0.325 nan 8.230 nan 0.000 0.440 324 R N -0.314 120.193 120.500 0.013 0.000 2.299 324 R HA -0.042 4.297 4.340 -0.002 0.000 0.197 324 R C -0.087 176.216 176.300 0.006 0.000 0.971 324 R CA 0.278 56.401 56.100 0.039 0.000 1.030 324 R CB -0.037 30.291 30.300 0.045 0.000 0.932 324 R HN 0.236 nan 8.270 nan 0.000 0.477 325 D N -1.511 118.881 120.400 -0.014 0.000 3.076 325 D HA -0.200 4.438 4.640 -0.002 0.000 0.218 325 D C 0.744 177.034 176.300 -0.017 0.000 1.156 325 D CA 1.043 55.032 54.000 -0.018 0.000 0.921 325 D CB -1.140 39.652 40.800 -0.013 0.000 1.113 325 D HN 0.427 nan 8.370 nan 0.000 0.418 326 A N -0.451 122.359 122.820 -0.017 0.000 2.067 326 A HA 0.183 4.501 4.320 -0.002 0.000 0.219 326 A C 1.348 178.918 177.584 -0.023 0.000 1.158 326 A CA 1.592 53.620 52.037 -0.016 0.000 0.661 326 A CB -0.093 18.899 19.000 -0.013 0.000 0.801 326 A HN 0.858 nan 8.150 nan 0.000 0.452 327 C N -5.018 114.262 119.300 -0.033 0.000 3.321 327 C HA 0.791 5.249 4.460 -0.002 0.000 0.329 327 C C 0.182 175.143 174.990 -0.048 0.000 1.394 327 C CA -1.068 57.927 59.018 -0.037 0.000 1.291 327 C CB 0.867 28.583 27.740 -0.040 0.000 1.606 327 C HN 0.977 nan 8.230 nan 0.000 0.463 328 A N 0.639 123.431 122.820 -0.045 0.000 2.462 328 A HA 0.476 4.795 4.320 -0.002 0.000 0.243 328 A C 0.964 178.498 177.584 -0.084 0.000 1.076 328 A CA -0.034 51.974 52.037 -0.049 0.000 0.773 328 A CB 0.052 19.034 19.000 -0.031 0.000 1.010 328 A HN 1.781 nan 8.150 nan 0.000 0.493 329 L N 1.435 122.605 121.223 -0.089 0.000 2.079 329 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 329 L C 2.002 178.727 176.870 -0.241 0.000 1.081 329 L CA 2.499 57.255 54.840 -0.142 0.000 0.752 329 L CB -0.710 41.287 42.059 -0.102 0.000 0.896 329 L HN 0.830 nan 8.230 nan 0.000 0.433 330 E N -0.326 119.766 120.200 -0.181 0.000 2.106 330 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 330 E C 1.938 178.362 176.600 -0.294 0.000 0.984 330 E CA 1.321 57.568 56.400 -0.256 0.000 0.806 330 E CB -0.395 29.324 29.700 0.031 0.000 0.750 330 E HN 0.509 nan 8.360 nan 0.000 0.458 331 D N 0.158 120.466 120.400 -0.154 0.000 2.097 331 D HA -0.081 4.558 4.640 -0.002 0.000 0.197 331 D C 1.870 178.074 176.300 -0.159 0.000 0.984 331 D CA 1.522 55.454 54.000 -0.114 0.000 0.826 331 D CB -0.373 40.391 40.800 -0.061 0.000 0.973 331 D HN 0.195 nan 8.370 nan 0.000 0.460 332 A N 0.751 123.462 122.820 -0.182 0.000 1.883 332 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 332 A C 2.407 179.857 177.584 -0.223 0.000 1.186 332 A CA 1.050 52.987 52.037 -0.166 0.000 0.624 332 A CB -0.795 18.110 19.000 -0.158 0.000 0.822 332 A HN 0.214 nan 8.150 nan 0.000 0.444 333 L N -1.029 119.921 121.223 -0.455 0.000 2.109 333 L HA -0.130 4.208 4.340 -0.002 0.000 0.207 333 L C 3.083 179.564 176.870 -0.649 0.000 1.086 333 L CA 0.884 55.310 54.840 -0.690 0.000 0.760 333 L CB -0.586 40.690 42.059 -1.306 0.000 0.910 333 L HN 0.440 nan 8.230 nan 0.000 0.437 334 A N 0.489 122.978 122.820 -0.553 0.000 1.978 334 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 334 A C 2.379 179.965 177.584 0.002 0.000 1.170 334 A CA 1.776 53.792 52.037 -0.036 0.000 0.636 334 A CB -1.132 17.912 19.000 0.073 0.000 0.810 334 A HN 0.450 nan 8.150 nan 0.000 0.448 335 G N -1.565 107.212 108.800 -0.039 0.000 2.404 335 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.215 335 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.215 335 G C 1.520 176.462 174.900 0.071 0.000 1.174 335 G CA 1.219 46.325 45.100 0.010 0.000 0.780 335 G HN 0.582 nan 8.290 nan 0.000 0.537 336 Y N 1.174 121.449 120.300 -0.041 0.000 2.081 336 Y HA -0.262 4.287 4.550 -0.002 0.000 0.280 336 Y C 2.892 178.873 175.900 0.135 0.000 1.163 336 Y CA 2.483 60.605 58.100 0.036 0.000 1.135 336 Y CB -0.649 37.818 38.460 0.012 0.000 0.970 336 Y HN 0.346 nan 8.280 nan 0.000 0.498 337 Q N -0.058 119.735 119.800 -0.012 0.000 2.084 337 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 337 Q C 2.360 178.284 176.000 -0.127 0.000 0.978 337 Q CA 1.827 57.554 55.803 -0.128 0.000 0.844 337 Q CB -0.456 28.297 28.738 0.026 0.000 0.898 337 Q HN 0.603 nan 8.270 nan 0.000 0.426 338 A N 0.720 123.512 122.820 -0.047 0.000 1.933 338 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 338 A C 1.902 179.478 177.584 -0.013 0.000 1.175 338 A CA 1.743 53.759 52.037 -0.034 0.000 0.628 338 A CB -0.696 18.295 19.000 -0.015 0.000 0.814 338 A HN 0.665 nan 8.150 nan 0.000 0.444 339 E N -0.951 119.242 120.200 -0.010 0.000 2.046 339 E HA -0.183 4.166 4.350 -0.002 0.000 0.190 339 E C 2.151 178.749 176.600 -0.003 0.000 0.982 339 E CA 0.827 57.229 56.400 0.003 0.000 0.800 339 E CB -0.035 29.683 29.700 0.030 0.000 0.756 339 E HN 0.349 nan 8.360 nan 0.000 0.449 340 R N -0.221 120.261 120.500 -0.030 0.000 2.100 340 R HA -0.013 4.326 4.340 -0.002 0.000 0.220 340 R C 2.203 178.551 176.300 0.081 0.000 1.091 340 R CA 0.663 56.771 56.100 0.014 0.000 0.986 340 R CB -1.062 29.222 30.300 -0.026 0.000 0.888 340 R HN 0.273 nan 8.270 nan 0.000 0.444 341 F N 3.061 122.949 119.950 -0.104 0.000 2.091 341 F HA -0.149 4.376 4.527 -0.002 0.000 0.299 341 F C -0.786 174.965 175.800 -0.081 0.000 1.103 341 F CA 1.671 59.575 58.000 -0.160 0.000 1.228 341 F CB -0.831 37.913 39.000 -0.425 0.000 0.984 341 F HN 0.037 nan 8.300 nan 0.000 0.477 342 P HA -0.117 nan 4.420 nan 0.000 0.219 342 P C 1.939 179.184 177.300 -0.091 0.000 1.150 342 P CA 1.467 64.583 63.100 0.026 0.000 0.814 342 P CB -0.085 31.648 31.700 0.056 0.000 0.787 343 V N 0.372 120.230 119.914 -0.093 0.000 2.307 343 V HA -0.205 3.913 4.120 -0.002 0.000 0.245 343 V C 2.197 178.172 176.094 -0.198 0.000 1.045 343 V CA 1.939 64.164 62.300 -0.124 0.000 1.024 343 V CB -1.271 30.494 31.823 -0.097 0.000 0.651 343 V HN 0.105 nan 8.190 nan 0.000 0.449 344 N N 0.157 118.700 118.700 -0.262 0.000 2.120 344 N HA -0.200 4.539 4.740 -0.002 0.000 0.188 344 N C 1.913 177.198 175.510 -0.374 0.000 1.024 344 N CA 1.509 54.312 53.050 -0.410 0.000 0.852 344 N CB -0.414 37.757 38.487 -0.526 0.000 1.003 344 N HN 0.495 nan 8.380 nan 0.000 0.424 345 Q N 1.164 120.707 119.800 -0.428 0.000 2.061 345 Q HA 0.008 4.347 4.340 -0.002 0.000 0.204 345 Q C 1.866 177.749 176.000 -0.194 0.000 0.984 345 Q CA 1.929 57.501 55.803 -0.386 0.000 0.846 345 Q CB -0.586 27.881 28.738 -0.452 0.000 0.902 345 Q HN 0.353 nan 8.270 nan 0.000 0.421 346 A N 0.151 122.880 122.820 -0.153 0.000 1.908 346 A HA -0.151 4.167 4.320 -0.002 0.000 0.218 346 A C 1.903 179.453 177.584 -0.056 0.000 1.181 346 A CA 1.629 53.612 52.037 -0.090 0.000 0.627 346 A CB -0.639 18.297 19.000 -0.106 0.000 0.818 346 A HN 0.464 nan 8.150 nan 0.000 0.445 347 I N -0.323 120.191 120.570 -0.094 0.000 2.353 347 I HA -0.115 4.054 4.170 -0.002 0.000 0.248 347 I C 2.493 178.622 176.117 0.020 0.000 1.119 347 I CA 0.828 62.114 61.300 -0.022 0.000 1.417 347 I CB -1.465 36.484 38.000 -0.086 0.000 1.078 347 I HN 0.117 nan 8.210 nan 0.000 0.421 348 V N 0.810 120.676 119.914 -0.080 0.000 2.287 348 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 348 V C 2.660 178.782 176.094 0.047 0.000 1.053 348 V CA 2.101 64.339 62.300 -0.104 0.000 1.027 348 V CB -0.783 30.856 31.823 -0.307 0.000 0.646 348 V HN 0.368 nan 8.190 nan 0.000 0.447 349 S N -1.271 114.468 115.700 0.066 0.000 2.356 349 S HA -0.236 4.233 4.470 -0.002 0.000 0.223 349 S C 1.868 176.591 174.600 0.205 0.000 1.032 349 S CA 1.949 60.259 58.200 0.183 0.000 1.005 349 S CB -0.491 62.780 63.200 0.118 0.000 0.867 349 S HN 0.685 nan 8.310 nan 0.000 0.449 350 Y N 2.493 122.796 120.300 0.005 0.000 2.128 350 Y HA -0.117 4.432 4.550 -0.002 0.000 0.284 350 Y C 2.384 178.250 175.900 -0.055 0.000 1.154 350 Y CA 1.320 59.386 58.100 -0.058 0.000 1.149 350 Y CB -1.070 37.322 38.460 -0.114 0.000 0.976 350 Y HN 0.202 nan 8.280 nan 0.000 0.505 351 G N -1.455 107.317 108.800 -0.047 0.000 2.446 351 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.217 351 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.217 351 G C 1.488 176.342 174.900 -0.076 0.000 1.168 351 G CA 1.281 46.314 45.100 -0.110 0.000 0.771 351 G HN 0.589 nan 8.290 nan 0.000 0.551 352 H N 1.012 120.125 119.070 0.072 0.000 2.357 352 H HA 0.180 4.735 4.556 -0.002 0.000 0.301 352 H C 2.652 177.991 175.328 0.017 0.000 1.082 352 H CA 1.794 57.941 56.048 0.166 0.000 1.342 352 H CB -0.241 29.735 29.762 0.356 0.000 1.389 352 H HN 0.284 nan 8.280 nan 0.000 0.511 353 A N 0.568 123.352 122.820 -0.060 0.000 1.902 353 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 353 A C 2.539 179.988 177.584 -0.226 0.000 1.181 353 A CA 1.428 53.381 52.037 -0.139 0.000 0.623 353 A CB -0.854 18.114 19.000 -0.053 0.000 0.818 353 A HN 0.477 nan 8.150 nan 0.000 0.443 354 L N -0.854 120.152 121.223 -0.361 0.000 2.017 354 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 354 L C 3.108 179.858 176.870 -0.199 0.000 1.073 354 L CA 1.195 55.836 54.840 -0.332 0.000 0.745 354 L CB -0.502 41.193 42.059 -0.608 0.000 0.894 354 L HN 0.441 nan 8.230 nan 0.000 0.432 355 A N -0.309 122.284 122.820 -0.379 0.000 1.969 355 A HA -0.179 4.139 4.320 -0.002 0.000 0.218 355 A C 2.255 179.691 177.584 -0.246 0.000 1.169 355 A CA 2.025 53.792 52.037 -0.450 0.000 0.635 355 A CB -0.785 17.677 19.000 -0.898 0.000 0.810 355 A HN 0.534 nan 8.150 nan 0.000 0.445 356 T N -2.769 111.638 114.554 -0.245 0.000 3.100 356 T HA 0.073 4.422 4.350 -0.002 0.000 0.253 356 T C 1.397 176.026 174.700 -0.119 0.000 1.118 356 T CA 1.111 63.097 62.100 -0.191 0.000 1.058 356 T CB -0.161 68.516 68.868 -0.317 0.000 0.953 356 T HN 0.594 nan 8.240 nan 0.000 0.515 357 S N 0.216 115.868 115.700 -0.081 0.000 2.559 357 S HA 0.331 4.800 4.470 -0.002 0.000 0.226 357 S C 1.733 176.314 174.600 -0.032 0.000 1.000 357 S CA -0.514 57.688 58.200 0.003 0.000 0.948 357 S CB -0.607 62.648 63.200 0.093 0.000 0.870 357 S HN 0.394 nan 8.310 nan 0.000 0.497 358 L N 1.569 122.671 121.223 -0.201 0.000 2.010 358 L HA -0.238 4.100 4.340 -0.002 0.000 0.219 358 L C 2.647 179.358 176.870 -0.264 0.000 1.077 358 L CA 2.278 56.817 54.840 -0.502 0.000 0.773 358 L CB -0.719 41.110 42.059 -0.383 0.000 0.892 358 L HN 0.489 nan 8.230 nan 0.000 0.436 359 E N -1.060 119.080 120.200 -0.101 0.000 2.208 359 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 359 E C 0.546 177.209 176.600 0.104 0.000 0.988 359 E CA 0.275 56.682 56.400 0.012 0.000 0.828 359 E CB 0.012 29.695 29.700 -0.028 0.000 0.763 359 E HN 0.291 nan 8.360 nan 0.000 0.478 360 D N 0.791 121.209 120.400 0.029 0.000 2.456 360 D HA 0.032 4.670 4.640 -0.002 0.000 0.219 360 D C 0.832 177.088 176.300 -0.073 0.000 1.126 360 D CA -0.136 53.861 54.000 -0.004 0.000 0.890 360 D CB 0.538 41.343 40.800 0.008 0.000 1.025 360 D HN -0.049 nan 8.370 nan 0.000 0.511 361 R N 2.685 123.003 120.500 -0.303 0.000 2.094 361 R HA -0.201 4.138 4.340 -0.002 0.000 0.239 361 R C 1.393 177.627 176.300 -0.111 0.000 1.137 361 R CA 1.425 57.199 56.100 -0.543 0.000 0.943 361 R CB 0.166 30.073 30.300 -0.655 0.000 0.850 361 R HN 0.392 nan 8.270 nan 0.000 0.433 362 Q N 0.208 119.976 119.800 -0.053 0.000 2.230 362 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 362 Q C 2.037 178.066 176.000 0.048 0.000 0.963 362 Q CA 1.202 57.010 55.803 0.007 0.000 0.866 362 Q CB -0.170 28.569 28.738 0.002 0.000 0.931 362 Q HN 0.382 nan 8.270 nan 0.000 0.452 363 R N -0.650 119.883 120.500 0.055 0.000 2.075 363 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 363 R C 2.081 178.459 176.300 0.130 0.000 1.126 363 R CA 1.093 57.235 56.100 0.071 0.000 0.963 363 R CB -0.320 30.013 30.300 0.055 0.000 0.858 363 R HN 0.156 nan 8.270 nan 0.000 0.435 364 F N 1.144 121.091 119.950 -0.006 0.000 2.102 364 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 364 F C 2.145 178.049 175.800 0.172 0.000 1.105 364 F CA 1.422 59.450 58.000 0.045 0.000 1.239 364 F CB -0.720 38.332 39.000 0.086 0.000 0.991 364 F HN 0.126 nan 8.300 nan 0.000 0.474 365 A N 0.187 123.110 122.820 0.172 0.000 1.908 365 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 365 A C 2.540 180.191 177.584 0.111 0.000 1.181 365 A CA 1.768 53.879 52.037 0.123 0.000 0.627 365 A CB -1.815 17.230 19.000 0.074 0.000 0.818 365 A HN 0.506 nan 8.150 nan 0.000 0.445 366 G N -0.487 108.358 108.800 0.076 0.000 2.440 366 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.218 366 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.218 366 G C 1.507 176.436 174.900 0.048 0.000 1.154 366 G CA 1.364 46.499 45.100 0.058 0.000 0.767 366 G HN 0.352 nan 8.290 nan 0.000 0.552 367 V N 0.192 120.103 119.914 -0.004 0.000 2.343 367 V HA -0.115 4.004 4.120 -0.002 0.000 0.247 367 V C 2.474 178.549 176.094 -0.033 0.000 1.051 367 V CA 1.537 63.794 62.300 -0.072 0.000 1.036 367 V CB -0.649 31.039 31.823 -0.224 0.000 0.654 367 V HN 0.286 nan 8.190 nan 0.000 0.451 368 F N 0.938 120.863 119.950 -0.040 0.000 2.126 368 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 368 F C 2.311 178.163 175.800 0.088 0.000 1.096 368 F CA 1.938 59.965 58.000 0.046 0.000 1.255 368 F CB -0.565 38.475 39.000 0.067 0.000 0.997 368 F HN 0.234 nan 8.300 nan 0.000 0.479 369 D N -0.985 119.572 120.400 0.261 0.000 2.144 369 D HA -0.006 4.633 4.640 -0.002 0.000 0.200 369 D C 0.816 177.173 176.300 0.096 0.000 0.978 369 D CA 1.598 55.702 54.000 0.172 0.000 0.833 369 D CB -0.336 40.536 40.800 0.120 0.000 0.961 369 D HN 0.181 nan 8.370 nan 0.000 0.470 370 T N 0.000 114.599 114.554 0.075 0.000 3.816 370 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 370 T CA 0.000 62.123 62.100 0.039 0.000 1.349 370 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 370 T HN 0.000 nan 8.240 nan 0.000 0.658