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 3cer_1_C DATA FIRST_RESID 12 DATA SEQUENCE SKESVTVAGI DCGTNSIRLK IARVDADGXH EVVPRILRVI RLGQDVDKTH DATA SEQUENCE RFADEALERA YVAAREFAGV IAEHPIDGLR FVATSATRDA ENREEFEDEI DATA SEQUENCE ERILGVRPEV IPGTEEADLS FLGATSVVNR DDLPAPYLVV DLGGGSTELV DATA SEQUENCE IGGDGVSAPT TQVQGAFSXN IGSVRXTERH LTNDPPTQTQ IDEAVADVDE DATA SEQUENCE HIDEAFRTVD AGKARTIIGV SGTVTTXTAL AXGLKEYDHT VVDGHRLSFE DATA SEQUENCE DAYAVDDKFL RXTRAERREY KTIHPGRIDV VGGGAVVWSR VLARVSEAAK DATA SEQUENCE ADHGEAIDSF VASEHGLLDG IVLDYGRRLL AQ 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.599 174.600 -0.002 0.000 1.055 12 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 12 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 13 K N 0.780 121.180 120.400 0.001 0.000 2.436 13 K HA 0.109 4.429 4.320 -0.000 0.000 0.275 13 K C -0.081 176.524 176.600 0.008 0.000 0.999 13 K CA 0.042 56.333 56.287 0.006 0.000 0.980 13 K CB 0.267 32.775 32.500 0.014 0.000 0.919 13 K HN 0.666 nan 8.250 nan 0.000 0.484 14 E N 1.625 121.828 120.200 0.006 0.000 2.415 14 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 14 E C -0.446 176.158 176.600 0.006 0.000 0.995 14 E CA 0.151 56.553 56.400 0.003 0.000 0.915 14 E CB 0.813 30.512 29.700 -0.002 0.000 0.951 14 E HN 0.637 nan 8.360 nan 0.000 0.449 15 S N 0.962 116.664 115.700 0.003 0.000 2.705 15 S HA 0.755 5.225 4.470 -0.000 0.000 0.280 15 S C -0.707 173.885 174.600 -0.012 0.000 1.174 15 S CA -0.835 57.368 58.200 0.005 0.000 0.823 15 S CB 1.582 64.801 63.200 0.032 0.000 1.162 15 S HN 0.394 nan 8.310 nan 0.000 0.487 16 V N -2.391 117.511 119.914 -0.020 0.000 3.120 16 V HA 0.818 4.938 4.120 -0.000 0.000 0.303 16 V C -0.937 175.139 176.094 -0.030 0.000 1.238 16 V CA -0.664 61.612 62.300 -0.041 0.000 1.008 16 V CB 1.298 33.067 31.823 -0.089 0.000 1.064 16 V HN 0.973 nan 8.190 nan 0.000 0.434 17 T N 2.955 117.494 114.554 -0.025 0.000 2.772 17 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 17 T C -0.212 174.481 174.700 -0.011 0.000 0.994 17 T CA -0.305 61.791 62.100 -0.006 0.000 0.951 17 T CB 1.079 69.958 68.868 0.017 0.000 0.933 17 T HN 1.379 nan 8.240 nan 0.000 0.447 18 V N 0.686 120.597 119.914 -0.005 0.000 2.960 18 V HA 1.049 5.169 4.120 -0.000 0.000 0.315 18 V C -0.365 175.773 176.094 0.073 0.000 1.087 18 V CA -1.467 60.861 62.300 0.047 0.000 0.982 18 V CB 1.645 33.500 31.823 0.054 0.000 1.039 18 V HN 0.920 nan 8.190 nan 0.000 0.437 19 A N 1.299 124.193 122.820 0.123 0.000 2.342 19 A HA 0.972 5.292 4.320 -0.000 0.000 0.323 19 A C 0.094 177.712 177.584 0.056 0.000 1.125 19 A CA -0.100 51.968 52.037 0.053 0.000 0.785 19 A CB 1.287 20.312 19.000 0.042 0.000 1.221 19 A HN 1.925 nan 8.150 nan 0.000 0.463 20 G N 0.583 109.366 108.800 -0.028 0.000 2.542 20 G HA2 0.612 4.572 3.960 -0.000 0.000 0.311 20 G HA3 0.612 4.572 3.960 -0.000 0.000 0.311 20 G C -1.125 173.682 174.900 -0.155 0.000 1.298 20 G CA -0.420 44.641 45.100 -0.065 0.000 0.973 20 G HN 0.648 nan 8.290 nan 0.000 0.487 21 I N 1.611 122.057 120.570 -0.207 0.000 2.478 21 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 21 I C -1.430 174.441 176.117 -0.409 0.000 1.042 21 I CA -0.730 60.357 61.300 -0.355 0.000 1.067 21 I CB 2.467 40.168 38.000 -0.500 0.000 1.233 21 I HN 0.472 nan 8.210 nan 0.000 0.431 22 D N 6.328 126.551 120.400 -0.294 0.000 2.441 22 D HA 0.203 4.843 4.640 -0.000 0.000 0.231 22 D C -1.045 175.140 176.300 -0.192 0.000 1.073 22 D CA -0.196 53.680 54.000 -0.207 0.000 0.850 22 D CB 1.368 42.094 40.800 -0.124 0.000 1.062 22 D HN 0.435 nan 8.370 nan 0.000 0.524 23 C N 4.935 124.122 119.300 -0.188 0.000 2.223 23 C HA 0.895 5.355 4.460 -0.000 0.000 0.324 23 C C 0.933 175.929 174.990 0.010 0.000 1.196 23 C CA -0.116 58.867 59.018 -0.059 0.000 1.628 23 C CB -0.880 26.908 27.740 0.080 0.000 2.229 23 C HN 0.719 nan 8.230 nan 0.000 0.486 24 G N 3.715 112.504 108.800 -0.019 0.000 2.849 24 G HA2 0.382 4.342 3.960 -0.000 0.000 0.174 24 G HA3 0.382 4.342 3.960 -0.000 0.000 0.174 24 G C 0.805 175.690 174.900 -0.024 0.000 1.370 24 G CA 0.385 45.472 45.100 -0.021 0.000 1.040 24 G HN 0.530 nan 8.290 nan 0.000 0.582 25 T N -0.486 114.045 114.554 -0.038 0.000 3.033 25 T HA 0.013 4.363 4.350 -0.000 0.000 0.248 25 T C 1.974 176.637 174.700 -0.062 0.000 1.040 25 T CA 0.913 62.991 62.100 -0.038 0.000 1.133 25 T CB -0.029 68.814 68.868 -0.042 0.000 0.895 25 T HN 0.345 nan 8.240 nan 0.000 0.465 26 N N 0.992 119.645 118.700 -0.079 0.000 2.454 26 N HA 0.082 4.822 4.740 -0.000 0.000 0.177 26 N C 0.237 175.680 175.510 -0.113 0.000 1.049 26 N CA 0.333 53.324 53.050 -0.098 0.000 0.887 26 N CB 0.663 39.082 38.487 -0.112 0.000 1.095 26 N HN 0.385 nan 8.380 nan 0.000 0.446 27 S N -1.019 114.619 115.700 -0.103 0.000 2.651 27 S HA 0.541 5.011 4.470 -0.000 0.000 0.279 27 S C -1.054 173.513 174.600 -0.055 0.000 1.148 27 S CA -0.926 57.215 58.200 -0.097 0.000 0.837 27 S CB 1.657 64.778 63.200 -0.131 0.000 1.138 27 S HN 0.083 nan 8.310 nan 0.000 0.478 28 I N 0.500 121.062 120.570 -0.014 0.000 2.498 28 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 28 I C -1.210 174.983 176.117 0.125 0.000 1.032 28 I CA -0.845 60.483 61.300 0.046 0.000 1.073 28 I CB 1.649 39.702 38.000 0.089 0.000 1.251 28 I HN 0.787 nan 8.210 nan 0.000 0.426 29 R N 6.125 126.645 120.500 0.034 0.000 2.740 29 R HA 0.720 5.060 4.340 -0.000 0.000 0.282 29 R C -1.683 174.455 176.300 -0.271 0.000 0.969 29 R CA -0.852 55.210 56.100 -0.062 0.000 0.918 29 R CB 2.421 32.663 30.300 -0.098 0.000 1.175 29 R HN 0.450 nan 8.270 nan 0.000 0.464 30 L N 1.086 122.003 121.223 -0.509 0.000 2.381 30 L HA 0.610 4.950 4.340 -0.000 0.000 0.268 30 L C -1.441 175.193 176.870 -0.393 0.000 0.997 30 L CA -0.302 54.136 54.840 -0.670 0.000 0.818 30 L CB 1.812 43.011 42.059 -1.433 0.000 1.310 30 L HN 0.638 nan 8.230 nan 0.000 0.416 31 K N 4.811 125.043 120.400 -0.280 0.000 2.543 31 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 31 K C -1.983 174.531 176.600 -0.143 0.000 0.934 31 K CA -0.470 55.704 56.287 -0.188 0.000 0.810 31 K CB 1.525 33.945 32.500 -0.133 0.000 1.315 31 K HN 0.701 nan 8.250 nan 0.000 0.433 32 I N 2.969 123.456 120.570 -0.139 0.000 2.465 32 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 32 I C -0.685 175.382 176.117 -0.083 0.000 1.014 32 I CA -0.810 60.428 61.300 -0.103 0.000 1.093 32 I CB 1.994 39.907 38.000 -0.145 0.000 1.267 32 I HN 0.755 nan 8.210 nan 0.000 0.431 33 A N 5.569 128.362 122.820 -0.044 0.000 2.594 33 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 33 A C -1.043 176.537 177.584 -0.007 0.000 1.071 33 A CA -0.751 51.269 52.037 -0.028 0.000 0.685 33 A CB 1.923 20.897 19.000 -0.043 0.000 1.285 33 A HN 0.765 nan 8.150 nan 0.000 0.405 34 R N 1.067 121.583 120.500 0.027 0.000 2.308 34 R HA 0.612 4.952 4.340 -0.000 0.000 0.305 34 R C -1.434 174.878 176.300 0.020 0.000 1.053 34 R CA -0.092 56.040 56.100 0.053 0.000 0.957 34 R CB 0.751 31.124 30.300 0.122 0.000 1.022 34 R HN 0.502 nan 8.270 nan 0.000 0.461 35 V N 4.454 124.362 119.914 -0.009 0.000 2.656 35 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 35 V C -0.804 175.275 176.094 -0.024 0.000 1.051 35 V CA -0.648 61.620 62.300 -0.054 0.000 0.893 35 V CB 1.950 33.735 31.823 -0.063 0.000 0.999 35 V HN 1.050 nan 8.190 nan 0.000 0.426 36 D N 2.617 123.000 120.400 -0.029 0.000 2.752 36 D HA 0.625 5.265 4.640 -0.000 0.000 0.313 36 D C 0.916 177.208 176.300 -0.013 0.000 1.225 36 D CA -0.018 53.981 54.000 -0.000 0.000 0.976 36 D CB 1.383 42.212 40.800 0.049 0.000 1.443 36 D HN 0.541 nan 8.370 nan 0.000 0.515 37 A N -0.306 122.514 122.820 -0.000 0.000 1.997 37 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 37 A C 1.335 178.915 177.584 -0.006 0.000 1.172 37 A CA 2.289 54.324 52.037 -0.002 0.000 0.645 37 A CB -1.048 17.955 19.000 0.005 0.000 0.813 37 A HN 0.613 nan 8.150 nan 0.000 0.454 38 D N -1.904 118.497 120.400 0.001 0.000 2.289 38 D HA 0.397 5.037 4.640 -0.000 0.000 0.207 38 D C 1.025 177.294 176.300 -0.052 0.000 0.966 38 D CA 1.400 55.398 54.000 -0.003 0.000 0.868 38 D CB 0.298 41.121 40.800 0.037 0.000 0.943 38 D HN 0.689 nan 8.370 nan 0.000 0.514 42 E N 2.194 122.425 120.200 0.052 0.000 2.480 42 E HA 0.074 4.424 4.350 -0.000 0.000 0.258 42 E C 0.555 177.157 176.600 0.002 0.000 0.984 42 E CA 0.061 56.464 56.400 0.005 0.000 0.930 42 E CB 1.698 31.395 29.700 -0.005 0.000 0.936 42 E HN 0.263 nan 8.360 nan 0.000 0.466 43 V N 3.646 123.537 119.914 -0.039 0.000 2.521 43 V HA -0.037 4.083 4.120 -0.000 0.000 0.239 43 V C 0.487 176.496 176.094 -0.141 0.000 1.053 43 V CA 0.622 62.883 62.300 -0.064 0.000 1.073 43 V CB 0.686 32.458 31.823 -0.084 0.000 0.746 43 V HN 0.367 nan 8.190 nan 0.000 0.476 44 V N 3.506 123.299 119.914 -0.202 0.000 2.376 44 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 44 V C -2.399 173.609 176.094 -0.143 0.000 1.015 44 V CA -1.776 60.388 62.300 -0.226 0.000 0.834 44 V CB 1.495 33.105 31.823 -0.354 0.000 1.001 44 V HN 0.321 nan 8.190 nan 0.000 0.428 45 P HA 0.031 nan 4.420 nan 0.000 0.268 45 P C 0.021 177.256 177.300 -0.109 0.000 1.208 45 P CA -0.448 62.600 63.100 -0.086 0.000 0.777 45 P CB 0.747 32.413 31.700 -0.056 0.000 0.875 46 R N 2.559 122.987 120.500 -0.120 0.000 2.481 46 R HA -0.026 4.314 4.340 -0.000 0.000 0.291 46 R C -0.436 175.801 176.300 -0.105 0.000 0.934 46 R CA 0.605 56.627 56.100 -0.130 0.000 1.116 46 R CB -0.572 29.651 30.300 -0.128 0.000 0.895 46 R HN 0.453 nan 8.270 nan 0.000 0.410 47 I N 6.160 126.653 120.570 -0.128 0.000 2.362 47 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 47 I C -0.486 175.635 176.117 0.008 0.000 0.994 47 I CA -0.999 60.274 61.300 -0.046 0.000 1.158 47 I CB 1.620 39.587 38.000 -0.054 0.000 1.315 47 I HN 0.453 nan 8.210 nan 0.000 0.451 48 L N 7.699 128.964 121.223 0.070 0.000 2.305 48 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 48 L C -0.843 176.095 176.870 0.113 0.000 1.013 48 L CA -0.139 54.744 54.840 0.072 0.000 0.819 48 L CB 0.760 42.833 42.059 0.024 0.000 1.227 48 L HN 0.451 nan 8.230 nan 0.000 0.417 49 R N 4.837 125.401 120.500 0.106 0.000 2.435 49 R HA 0.419 4.759 4.340 -0.000 0.000 0.308 49 R C -1.330 174.942 176.300 -0.047 0.000 0.975 49 R CA -0.730 55.400 56.100 0.051 0.000 0.867 49 R CB 1.752 32.076 30.300 0.039 0.000 1.171 49 R HN 0.477 nan 8.270 nan 0.000 0.470 50 V N 6.095 125.934 119.914 -0.125 0.000 2.326 50 V HA 0.059 4.179 4.120 -0.000 0.000 0.249 50 V C 1.711 177.738 176.094 -0.112 0.000 1.114 50 V CA -0.036 62.149 62.300 -0.191 0.000 1.028 50 V CB 0.139 31.731 31.823 -0.385 0.000 1.170 50 V HN 0.597 nan 8.190 nan 0.000 0.494 51 I N 2.403 122.912 120.570 -0.102 0.000 3.956 51 I HA 0.298 4.468 4.170 -0.000 0.000 0.333 51 I C 1.024 177.075 176.117 -0.111 0.000 1.302 51 I CA -0.442 60.797 61.300 -0.102 0.000 1.122 51 I CB -0.984 36.946 38.000 -0.116 0.000 1.013 51 I HN 0.672 nan 8.210 nan 0.000 0.405 52 R N 1.459 121.895 120.500 -0.106 0.000 2.965 52 R HA -0.196 4.144 4.340 -0.000 0.000 0.245 52 R C 0.812 177.046 176.300 -0.109 0.000 0.861 52 R CA 0.326 56.368 56.100 -0.096 0.000 0.614 52 R CB -0.914 29.340 30.300 -0.077 0.000 1.229 52 R HN 0.515 nan 8.270 nan 0.000 0.503 53 L N 1.025 122.162 121.223 -0.142 0.000 2.275 53 L HA 0.088 4.428 4.340 -0.000 0.000 0.215 53 L C 1.964 178.798 176.870 -0.061 0.000 1.119 53 L CA 2.473 57.174 54.840 -0.232 0.000 0.790 53 L CB -0.232 41.602 42.059 -0.375 0.000 0.919 53 L HN 0.507 nan 8.230 nan 0.000 0.443 54 G N -1.007 107.791 108.800 -0.005 0.000 3.088 54 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.212 54 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.212 54 G C 0.603 175.508 174.900 0.008 0.000 1.173 54 G CA -0.206 44.922 45.100 0.046 0.000 0.779 54 G HN 0.492 nan 8.290 nan 0.000 0.540 55 Q N 1.196 120.991 119.800 -0.009 0.000 2.339 55 Q HA -0.062 4.278 4.340 -0.000 0.000 0.308 55 Q C 0.054 176.048 176.000 -0.009 0.000 1.097 55 Q CA 0.563 56.354 55.803 -0.019 0.000 1.007 55 Q CB 0.036 28.757 28.738 -0.028 0.000 1.051 55 Q HN 0.368 nan 8.270 nan 0.000 0.381 56 D N 1.820 122.206 120.400 -0.023 0.000 3.006 56 D HA -0.221 4.419 4.640 -0.000 0.000 0.208 56 D C 0.799 177.078 176.300 -0.035 0.000 1.116 56 D CA 1.060 55.044 54.000 -0.025 0.000 0.998 56 D CB -1.294 39.499 40.800 -0.012 0.000 1.124 56 D HN 0.466 nan 8.370 nan 0.000 0.413 57 V N 0.543 120.428 119.914 -0.047 0.000 2.392 57 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 57 V C 2.323 178.323 176.094 -0.157 0.000 1.059 57 V CA 2.512 64.753 62.300 -0.098 0.000 1.051 57 V CB -0.432 31.314 31.823 -0.129 0.000 0.658 57 V HN 0.256 nan 8.190 nan 0.000 0.455 58 D N -0.134 120.179 120.400 -0.145 0.000 2.133 58 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 58 D C 2.231 178.438 176.300 -0.156 0.000 0.997 58 D CA 1.776 55.665 54.000 -0.186 0.000 0.840 58 D CB -0.080 40.642 40.800 -0.130 0.000 0.947 58 D HN 0.414 nan 8.370 nan 0.000 0.452 59 K N -1.318 119.049 120.400 -0.055 0.000 2.099 59 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 59 K C 1.760 178.451 176.600 0.150 0.000 1.047 59 K CA 1.137 57.445 56.287 0.035 0.000 0.963 59 K CB 0.104 32.605 32.500 0.003 0.000 0.759 59 K HN 0.027 nan 8.250 nan 0.000 0.451 60 T N 0.114 114.719 114.554 0.086 0.000 3.023 60 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 60 T C -0.161 174.644 174.700 0.175 0.000 1.093 60 T CA 0.507 62.665 62.100 0.096 0.000 1.129 60 T CB -0.194 68.693 68.868 0.032 0.000 0.899 60 T HN 0.411 nan 8.240 nan 0.000 0.491 61 H N 1.220 120.240 119.070 -0.083 0.000 2.958 61 H HA -0.146 4.410 4.556 -0.000 0.000 0.274 61 H C 0.362 175.596 175.328 -0.157 0.000 1.184 61 H CA 0.943 56.925 56.048 -0.110 0.000 1.143 61 H CB -1.058 28.654 29.762 -0.082 0.000 1.297 61 H HN 0.535 nan 8.280 nan 0.000 0.356 62 R N -1.170 119.279 120.500 -0.085 0.000 2.690 62 R HA 0.364 4.704 4.340 -0.000 0.000 0.269 62 R C -1.213 175.004 176.300 -0.138 0.000 1.037 62 R CA -0.901 55.094 56.100 -0.176 0.000 0.877 62 R CB 0.783 31.046 30.300 -0.062 0.000 1.255 62 R HN -0.116 nan 8.270 nan 0.000 0.467 63 F N 1.300 121.211 119.950 -0.065 0.000 2.518 63 F HA 0.397 4.924 4.527 -0.000 0.000 0.359 63 F C 1.176 176.936 175.800 -0.068 0.000 1.118 63 F CA 0.220 58.158 58.000 -0.103 0.000 1.287 63 F CB 0.755 39.660 39.000 -0.157 0.000 1.132 63 F HN 0.733 nan 8.300 nan 0.000 0.587 64 A N 2.546 125.448 122.820 0.136 0.000 2.322 64 A HA 0.256 4.576 4.320 -0.000 0.000 0.269 64 A C 1.122 178.723 177.584 0.027 0.000 1.094 64 A CA -0.614 51.456 52.037 0.055 0.000 0.807 64 A CB 0.242 19.254 19.000 0.020 0.000 1.047 64 A HN 0.757 nan 8.150 nan 0.000 0.487 65 D N 0.958 121.373 120.400 0.024 0.000 2.104 65 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 65 D C 1.644 177.923 176.300 -0.034 0.000 0.994 65 D CA 2.145 56.153 54.000 0.014 0.000 0.830 65 D CB -0.126 40.692 40.800 0.029 0.000 0.959 65 D HN 0.748 nan 8.370 nan 0.000 0.452 66 E N 0.907 121.087 120.200 -0.034 0.000 2.110 66 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 66 E C 2.012 178.548 176.600 -0.107 0.000 0.988 66 E CA 1.202 57.570 56.400 -0.054 0.000 0.804 66 E CB -0.385 29.293 29.700 -0.036 0.000 0.745 66 E HN 0.266 nan 8.360 nan 0.000 0.458 67 A N 0.816 123.563 122.820 -0.121 0.000 1.898 67 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 67 A C 2.038 179.423 177.584 -0.332 0.000 1.181 67 A CA 0.989 52.912 52.037 -0.190 0.000 0.620 67 A CB -0.527 18.380 19.000 -0.156 0.000 0.819 67 A HN 0.160 nan 8.150 nan 0.000 0.442 68 L N -0.038 120.970 121.223 -0.359 0.000 1.989 68 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 68 L C 2.475 178.828 176.870 -0.862 0.000 1.071 68 L CA 2.464 56.948 54.840 -0.594 0.000 0.749 68 L CB -1.184 40.688 42.059 -0.312 0.000 0.890 68 L HN 0.563 nan 8.230 nan 0.000 0.431 69 E N -0.100 119.843 120.200 -0.428 0.000 2.118 69 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 69 E C 2.320 178.801 176.600 -0.199 0.000 0.992 69 E CA 1.349 57.612 56.400 -0.228 0.000 0.804 69 E CB -0.084 29.595 29.700 -0.035 0.000 0.741 69 E HN 0.349 nan 8.360 nan 0.000 0.458 70 R N -0.312 120.068 120.500 -0.199 0.000 2.152 70 R HA -0.002 4.337 4.340 -0.000 0.000 0.232 70 R C 2.261 178.460 176.300 -0.168 0.000 1.117 70 R CA 1.003 57.015 56.100 -0.146 0.000 0.981 70 R CB -0.278 29.944 30.300 -0.129 0.000 0.870 70 R HN 0.223 nan 8.270 nan 0.000 0.451 71 A N 0.417 123.082 122.820 -0.257 0.000 1.929 71 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 71 A C 1.554 179.116 177.584 -0.038 0.000 1.176 71 A CA 0.855 52.798 52.037 -0.156 0.000 0.628 71 A CB -0.404 18.526 19.000 -0.116 0.000 0.816 71 A HN 0.206 nan 8.150 nan 0.000 0.444 72 Y N 0.008 120.302 120.300 -0.011 0.000 2.181 72 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 72 Y C 2.619 178.475 175.900 -0.074 0.000 1.146 72 Y CA 0.539 58.614 58.100 -0.042 0.000 1.164 72 Y CB -1.273 37.168 38.460 -0.032 0.000 0.982 72 Y HN 0.081 nan 8.280 nan 0.000 0.515 73 V N 0.084 120.030 119.914 0.054 0.000 2.332 73 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 73 V C 2.562 178.591 176.094 -0.109 0.000 1.055 73 V CA 1.905 64.195 62.300 -0.018 0.000 1.038 73 V CB -1.390 30.413 31.823 -0.034 0.000 0.651 73 V HN 0.443 nan 8.190 nan 0.000 0.450 74 A N -0.318 122.387 122.820 -0.191 0.000 1.930 74 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 74 A C 2.409 179.631 177.584 -0.605 0.000 1.175 74 A CA 1.814 53.574 52.037 -0.462 0.000 0.627 74 A CB -0.681 18.026 19.000 -0.488 0.000 0.815 74 A HN 0.563 nan 8.150 nan 0.000 0.443 75 A N -0.101 122.576 122.820 -0.239 0.000 1.902 75 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 75 A C 2.258 179.830 177.584 -0.021 0.000 1.181 75 A CA 1.508 53.507 52.037 -0.063 0.000 0.623 75 A CB -0.454 18.595 19.000 0.082 0.000 0.818 75 A HN 0.539 nan 8.150 nan 0.000 0.443 76 R N -0.764 119.720 120.500 -0.028 0.000 2.070 76 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 76 R C 2.351 178.665 176.300 0.024 0.000 1.137 76 R CA 1.502 57.605 56.100 0.005 0.000 0.945 76 R CB -0.423 29.878 30.300 0.001 0.000 0.845 76 R HN 0.774 nan 8.270 nan 0.000 0.430 77 E N 0.131 120.315 120.200 -0.027 0.000 2.086 77 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 77 E C 1.650 178.379 176.600 0.215 0.000 1.012 77 E CA 1.444 57.868 56.400 0.039 0.000 0.812 77 E CB -0.033 29.646 29.700 -0.036 0.000 0.743 77 E HN 0.180 nan 8.360 nan 0.000 0.453 78 F N 0.390 120.374 119.950 0.058 0.000 2.234 78 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 78 F C 2.426 178.265 175.800 0.064 0.000 1.087 78 F CA 0.786 58.821 58.000 0.058 0.000 1.340 78 F CB -1.281 37.757 39.000 0.063 0.000 1.031 78 F HN 0.102 nan 8.300 nan 0.000 0.500 79 A N 0.276 123.242 122.820 0.243 0.000 1.969 79 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 79 A C 2.631 180.292 177.584 0.128 0.000 1.169 79 A CA 1.609 53.739 52.037 0.154 0.000 0.635 79 A CB -1.421 17.638 19.000 0.098 0.000 0.810 79 A HN 0.374 nan 8.150 nan 0.000 0.445 80 G N -0.384 108.493 108.800 0.128 0.000 2.433 80 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 80 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 80 G C 1.502 176.477 174.900 0.125 0.000 1.186 80 G CA 1.267 46.429 45.100 0.104 0.000 0.779 80 G HN 0.310 nan 8.290 nan 0.000 0.543 81 V N 1.231 121.245 119.914 0.167 0.000 2.343 81 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 81 V C 2.771 178.996 176.094 0.218 0.000 1.051 81 V CA 1.456 63.870 62.300 0.190 0.000 1.036 81 V CB -0.396 31.519 31.823 0.152 0.000 0.654 81 V HN 0.383 nan 8.190 nan 0.000 0.451 82 I N 0.460 121.126 120.570 0.160 0.000 2.286 82 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 82 I C 2.623 178.818 176.117 0.129 0.000 1.115 82 I CA 1.332 62.716 61.300 0.140 0.000 1.392 82 I CB -0.513 37.556 38.000 0.115 0.000 1.065 82 I HN 0.298 nan 8.210 nan 0.000 0.418 83 A N 0.463 123.344 122.820 0.102 0.000 1.972 83 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 83 A C 2.116 179.716 177.584 0.027 0.000 1.169 83 A CA 1.454 53.527 52.037 0.060 0.000 0.635 83 A CB -0.487 18.541 19.000 0.048 0.000 0.810 83 A HN 0.459 nan 8.150 nan 0.000 0.446 84 E N -1.082 119.132 120.200 0.024 0.000 2.347 84 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 84 E C -0.505 175.855 176.600 -0.400 0.000 1.008 84 E CA 0.501 56.807 56.400 -0.157 0.000 0.852 84 E CB -0.039 29.558 29.700 -0.172 0.000 0.783 84 E HN 0.814 nan 8.360 nan 0.000 0.505 85 H N 0.053 119.136 119.070 0.021 0.000 3.013 85 H HA 0.195 4.751 4.556 0.000 0.000 0.326 85 H C -2.446 172.893 175.328 0.018 0.000 0.973 85 H CA -2.312 53.746 56.048 0.016 0.000 1.369 85 H CB 0.992 30.762 29.762 0.012 0.000 1.598 85 H HN -0.044 nan 8.280 nan 0.000 0.518 86 P HA 0.054 nan 4.420 nan 0.000 0.267 86 P C -0.363 176.980 177.300 0.072 0.000 1.205 86 P CA -0.031 63.109 63.100 0.067 0.000 0.765 86 P CB 1.169 32.892 31.700 0.038 0.000 0.828 87 I N -0.146 120.461 120.570 0.061 0.000 3.042 87 I HA 0.398 4.568 4.170 -0.000 0.000 0.310 87 I C 0.085 176.223 176.117 0.036 0.000 1.117 87 I CA -1.001 60.329 61.300 0.050 0.000 1.003 87 I CB 1.899 39.937 38.000 0.064 0.000 1.228 87 I HN 0.138 nan 8.210 nan 0.000 0.443 88 D N 2.070 122.478 120.400 0.012 0.000 2.349 88 D HA 0.340 4.980 4.640 -0.000 0.000 0.215 88 D C 0.823 177.126 176.300 0.005 0.000 1.016 88 D CA 0.757 54.751 54.000 -0.009 0.000 0.870 88 D CB 1.220 41.988 40.800 -0.053 0.000 0.917 88 D HN 0.874 nan 8.370 nan 0.000 0.524 89 G N 0.584 109.422 108.800 0.063 0.000 2.377 89 G HA2 0.381 4.341 3.960 -0.000 0.000 0.297 89 G HA3 0.381 4.341 3.960 -0.000 0.000 0.297 89 G C -2.391 172.730 174.900 0.369 0.000 1.547 89 G CA -0.826 44.401 45.100 0.211 0.000 0.833 89 G HN 0.047 nan 8.290 nan 0.000 0.583 90 L N 0.338 121.775 121.223 0.357 0.000 2.409 90 L HA 0.893 5.233 4.340 -0.000 0.000 0.272 90 L C -0.346 176.517 176.870 -0.012 0.000 0.980 90 L CA -0.888 54.072 54.840 0.200 0.000 0.826 90 L CB 1.969 44.108 42.059 0.134 0.000 1.268 90 L HN 0.676 nan 8.230 nan 0.000 0.407 91 R N 4.577 124.970 120.500 -0.178 0.000 2.437 91 R HA 0.447 4.787 4.340 -0.000 0.000 0.310 91 R C -1.931 174.339 176.300 -0.050 0.000 0.955 91 R CA -0.585 55.326 56.100 -0.315 0.000 0.851 91 R CB 1.179 31.067 30.300 -0.685 0.000 1.161 91 R HN 0.750 nan 8.270 nan 0.000 0.446 92 F N 5.525 125.408 119.950 -0.112 0.000 2.375 92 F HA 0.378 4.905 4.527 -0.000 0.000 0.361 92 F C -1.023 174.763 175.800 -0.024 0.000 1.117 92 F CA -0.731 57.247 58.000 -0.037 0.000 1.037 92 F CB 1.181 40.173 39.000 -0.013 0.000 1.192 92 F HN 0.121 nan 8.300 nan 0.000 0.452 93 V N 5.855 125.799 119.914 0.051 0.000 2.435 93 V HA 0.752 4.872 4.120 -0.000 0.000 0.290 93 V C -0.163 176.013 176.094 0.136 0.000 1.030 93 V CA -0.612 61.750 62.300 0.104 0.000 0.881 93 V CB 1.374 33.198 31.823 0.001 0.000 0.983 93 V HN 0.869 nan 8.190 nan 0.000 0.445 94 A N 3.515 126.484 122.820 0.247 0.000 2.342 94 A HA 0.851 5.171 4.320 -0.000 0.000 0.323 94 A C 0.322 177.997 177.584 0.151 0.000 1.125 94 A CA 0.046 52.246 52.037 0.272 0.000 0.785 94 A CB 1.597 20.860 19.000 0.438 0.000 1.221 94 A HN 0.896 nan 8.150 nan 0.000 0.463 95 T N -1.154 113.462 114.554 0.103 0.000 2.292 95 T HA 0.291 4.641 4.350 -0.000 0.000 0.205 95 T C 1.720 176.444 174.700 0.040 0.000 0.863 95 T CA 0.870 63.002 62.100 0.054 0.000 1.243 95 T CB -0.541 68.338 68.868 0.019 0.000 3.036 95 T HN 0.700 nan 8.240 nan 0.000 0.446 96 S N 1.102 116.806 115.700 0.007 0.000 2.380 96 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 96 S C 2.358 176.945 174.600 -0.022 0.000 1.050 96 S CA 2.341 60.531 58.200 -0.017 0.000 1.100 96 S CB -1.394 61.786 63.200 -0.034 0.000 0.984 96 S HN 0.867 nan 8.310 nan 0.000 0.434 97 A N -0.124 122.700 122.820 0.006 0.000 1.978 97 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 97 A C 2.345 179.916 177.584 -0.023 0.000 1.170 97 A CA 2.310 54.358 52.037 0.018 0.000 0.636 97 A CB -1.306 17.778 19.000 0.139 0.000 0.810 97 A HN 0.640 nan 8.150 nan 0.000 0.448 98 T N -0.858 113.760 114.554 0.107 0.000 2.942 98 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 98 T C 2.012 176.709 174.700 -0.004 0.000 1.062 98 T CA 1.014 63.194 62.100 0.133 0.000 1.139 98 T CB -0.144 68.906 68.868 0.302 0.000 0.883 98 T HN 0.485 nan 8.240 nan 0.000 0.468 99 R N 1.077 121.574 120.500 -0.006 0.000 2.096 99 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 99 R C 1.932 178.184 176.300 -0.080 0.000 1.127 99 R CA 1.438 57.523 56.100 -0.026 0.000 0.968 99 R CB -0.201 30.085 30.300 -0.024 0.000 0.861 99 R HN 0.365 nan 8.270 nan 0.000 0.440 100 D N 0.767 121.088 120.400 -0.132 0.000 2.123 100 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 100 D C 0.442 176.590 176.300 -0.254 0.000 0.976 100 D CA 0.697 54.587 54.000 -0.183 0.000 0.831 100 D CB -0.272 40.401 40.800 -0.213 0.000 0.974 100 D HN 0.129 nan 8.370 nan 0.000 0.469 101 A N 1.437 123.990 122.820 -0.446 0.000 2.515 101 A HA -0.023 4.297 4.320 -0.000 0.000 0.263 101 A C 1.040 178.423 177.584 -0.335 0.000 1.096 101 A CA 0.065 51.719 52.037 -0.637 0.000 0.769 101 A CB -0.063 17.924 19.000 -1.689 0.000 1.040 101 A HN 0.085 nan 8.150 nan 0.000 0.505 102 E N 1.867 121.950 120.200 -0.195 0.000 2.268 102 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 102 E C 0.469 177.037 176.600 -0.053 0.000 0.995 102 E CA 1.122 57.472 56.400 -0.084 0.000 0.836 102 E CB -0.025 29.653 29.700 -0.036 0.000 0.763 102 E HN 0.900 nan 8.360 nan 0.000 0.491 103 N N 1.074 119.733 118.700 -0.067 0.000 2.378 103 N HA -0.026 4.714 4.740 -0.000 0.000 0.243 103 N C 0.999 176.589 175.510 0.133 0.000 1.137 103 N CA -0.088 52.988 53.050 0.044 0.000 0.862 103 N CB -0.225 38.315 38.487 0.088 0.000 1.116 103 N HN 0.212 nan 8.380 nan 0.000 0.499 104 R N 0.245 120.790 120.500 0.075 0.000 2.120 104 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 104 R C 0.644 177.107 176.300 0.272 0.000 1.123 104 R CA 0.862 57.101 56.100 0.232 0.000 0.975 104 R CB -0.274 30.102 30.300 0.126 0.000 0.866 104 R HN 0.028 nan 8.270 nan 0.000 0.446 105 E N 1.396 121.689 120.200 0.154 0.000 2.110 105 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 105 E C 1.798 178.472 176.600 0.124 0.000 0.988 105 E CA 1.365 57.833 56.400 0.113 0.000 0.804 105 E CB -0.196 29.543 29.700 0.065 0.000 0.745 105 E HN 0.624 nan 8.360 nan 0.000 0.458 106 E N 0.009 120.306 120.200 0.161 0.000 2.051 106 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 106 E C 2.023 178.756 176.600 0.222 0.000 0.991 106 E CA 0.846 57.343 56.400 0.161 0.000 0.799 106 E CB -0.226 29.582 29.700 0.181 0.000 0.748 106 E HN 0.195 nan 8.360 nan 0.000 0.449 107 F N 1.965 122.020 119.950 0.175 0.000 2.134 107 F HA -0.137 4.390 4.527 0.000 0.000 0.299 107 F C 1.902 177.751 175.800 0.081 0.000 1.097 107 F CA 1.864 59.973 58.000 0.181 0.000 1.264 107 F CB -0.123 39.002 39.000 0.208 0.000 1.001 107 F HN 0.033 nan 8.300 nan 0.000 0.479 108 E N -0.161 120.041 120.200 0.005 0.000 2.153 108 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 108 E C 1.779 178.242 176.600 -0.228 0.000 0.988 108 E CA 1.213 57.490 56.400 -0.206 0.000 0.811 108 E CB -0.247 29.434 29.700 -0.031 0.000 0.746 108 E HN 0.453 nan 8.360 nan 0.000 0.466 109 D N 0.813 121.141 120.400 -0.121 0.000 2.097 109 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 109 D C 1.897 178.081 176.300 -0.194 0.000 0.989 109 D CA 0.938 54.865 54.000 -0.122 0.000 0.827 109 D CB -0.076 40.686 40.800 -0.064 0.000 0.966 109 D HN 0.100 nan 8.370 nan 0.000 0.456 110 E N 0.416 120.476 120.200 -0.234 0.000 2.106 110 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 110 E C 2.300 178.656 176.600 -0.406 0.000 0.984 110 E CA 0.224 56.400 56.400 -0.373 0.000 0.806 110 E CB -0.125 29.227 29.700 -0.580 0.000 0.750 110 E HN 0.293 nan 8.360 nan 0.000 0.458 111 I N 1.294 121.586 120.570 -0.463 0.000 2.252 111 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 111 I C 2.422 178.314 176.117 -0.374 0.000 1.102 111 I CA 1.065 62.069 61.300 -0.493 0.000 1.385 111 I CB -0.954 36.498 38.000 -0.912 0.000 1.064 111 I HN 0.214 nan 8.210 nan 0.000 0.414 112 E N 0.854 120.848 120.200 -0.344 0.000 2.110 112 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 112 E C 2.349 178.848 176.600 -0.167 0.000 0.988 112 E CA 0.958 57.220 56.400 -0.231 0.000 0.804 112 E CB 0.015 29.603 29.700 -0.187 0.000 0.745 112 E HN 0.284 nan 8.360 nan 0.000 0.458 113 R N -0.120 120.272 120.500 -0.181 0.000 2.235 113 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 113 R C 2.026 178.250 176.300 -0.127 0.000 1.059 113 R CA 0.651 56.665 56.100 -0.143 0.000 0.997 113 R CB 0.122 30.328 30.300 -0.158 0.000 0.884 113 R HN 0.304 nan 8.270 nan 0.000 0.462 114 I N -0.468 120.015 120.570 -0.144 0.000 2.628 114 I HA -0.117 4.053 4.170 -0.000 0.000 0.255 114 I C 1.321 177.412 176.117 -0.043 0.000 1.119 114 I CA 0.737 61.981 61.300 -0.093 0.000 1.448 114 I CB 0.237 38.180 38.000 -0.095 0.000 1.133 114 I HN 0.077 nan 8.210 nan 0.000 0.438 115 L N 0.519 121.712 121.223 -0.048 0.000 2.728 115 L HA 0.366 4.705 4.340 -0.000 0.000 0.238 115 L C 1.403 178.269 176.870 -0.007 0.000 1.143 115 L CA 0.176 55.020 54.840 0.007 0.000 0.937 115 L CB 0.178 42.274 42.059 0.061 0.000 1.225 115 L HN 0.407 nan 8.230 nan 0.000 0.507 116 G N 0.854 109.630 108.800 -0.041 0.000 2.200 116 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 116 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 116 G C 0.104 174.984 174.900 -0.033 0.000 0.993 116 G CA 0.577 45.657 45.100 -0.033 0.000 0.701 116 G HN 0.214 nan 8.290 nan 0.000 0.524 117 V N -0.551 119.328 119.914 -0.057 0.000 2.841 117 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 117 V C 0.338 176.347 176.094 -0.142 0.000 1.090 117 V CA -1.082 61.183 62.300 -0.057 0.000 0.930 117 V CB 2.022 33.845 31.823 -0.001 0.000 1.014 117 V HN 0.460 nan 8.190 nan 0.000 0.425 118 R N 3.923 124.348 120.500 -0.125 0.000 2.297 118 R HA 0.509 4.849 4.340 -0.000 0.000 0.308 118 R C -2.603 173.592 176.300 -0.176 0.000 1.029 118 R CA -1.552 54.441 56.100 -0.178 0.000 0.929 118 R CB 1.481 31.716 30.300 -0.108 0.000 1.046 118 R HN 0.440 nan 8.270 nan 0.000 0.461 119 P HA -0.008 nan 4.420 nan 0.000 0.269 119 P C -1.255 176.069 177.300 0.040 0.000 1.209 119 P CA 0.183 63.202 63.100 -0.136 0.000 0.776 119 P CB 0.613 32.166 31.700 -0.245 0.000 0.876 120 E N 0.863 121.141 120.200 0.130 0.000 2.113 120 E HA 0.272 4.622 4.350 -0.000 0.000 0.273 120 E C -0.850 175.822 176.600 0.120 0.000 0.924 120 E CA -0.790 55.663 56.400 0.088 0.000 0.764 120 E CB 1.179 30.912 29.700 0.054 0.000 1.104 120 E HN 0.113 nan 8.360 nan 0.000 0.406 121 V N 5.865 125.840 119.914 0.102 0.000 2.339 121 V HA 0.102 4.222 4.120 -0.000 0.000 0.261 121 V C 0.445 176.576 176.094 0.062 0.000 1.058 121 V CA -0.578 61.784 62.300 0.103 0.000 0.897 121 V CB -0.359 31.523 31.823 0.097 0.000 1.052 121 V HN 0.521 nan 8.190 nan 0.000 0.480 122 I N 4.368 124.971 120.570 0.054 0.000 2.577 122 I HA 0.672 4.842 4.170 -0.000 0.000 0.300 122 I C -2.508 173.617 176.117 0.014 0.000 0.990 122 I CA -2.887 58.432 61.300 0.030 0.000 1.283 122 I CB 0.727 38.743 38.000 0.027 0.000 1.411 122 I HN 0.265 nan 8.210 nan 0.000 0.515 123 P HA 0.216 nan 4.420 nan 0.000 0.271 123 P C 1.024 178.305 177.300 -0.032 0.000 1.233 123 P CA -0.033 63.055 63.100 -0.019 0.000 0.789 123 P CB 0.466 32.154 31.700 -0.020 0.000 0.951 124 G N 0.217 108.977 108.800 -0.066 0.000 2.450 124 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 124 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 124 G C 1.275 176.135 174.900 -0.067 0.000 1.130 124 G CA 1.009 46.058 45.100 -0.085 0.000 0.760 124 G HN 0.454 nan 8.290 nan 0.000 0.557 125 T N 0.029 114.543 114.554 -0.066 0.000 2.821 125 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 125 T C 2.084 176.782 174.700 -0.002 0.000 1.046 125 T CA 1.429 63.510 62.100 -0.032 0.000 1.139 125 T CB -0.037 68.816 68.868 -0.025 0.000 0.871 125 T HN 0.528 nan 8.240 nan 0.000 0.454 126 E N 0.602 120.802 120.200 0.000 0.000 2.158 126 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 126 E C 2.196 178.811 176.600 0.024 0.000 0.982 126 E CA 0.586 56.995 56.400 0.016 0.000 0.823 126 E CB 0.057 29.766 29.700 0.015 0.000 0.766 126 E HN 0.553 nan 8.360 nan 0.000 0.468 127 E N 0.046 120.255 120.200 0.015 0.000 2.077 127 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 127 E C 1.901 178.527 176.600 0.042 0.000 0.989 127 E CA 0.994 57.406 56.400 0.021 0.000 0.800 127 E CB -0.080 29.623 29.700 0.006 0.000 0.746 127 E HN 0.299 nan 8.360 nan 0.000 0.452 128 A N 1.312 124.159 122.820 0.045 0.000 1.902 128 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 128 A C 1.821 179.478 177.584 0.122 0.000 1.181 128 A CA 1.800 53.887 52.037 0.083 0.000 0.623 128 A CB -0.473 18.570 19.000 0.072 0.000 0.818 128 A HN 0.268 nan 8.150 nan 0.000 0.443 129 D N 0.093 120.545 120.400 0.087 0.000 2.117 129 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 129 D C 1.944 178.339 176.300 0.157 0.000 0.987 129 D CA 1.113 55.177 54.000 0.107 0.000 0.829 129 D CB -0.314 40.521 40.800 0.058 0.000 0.961 129 D HN 0.461 nan 8.370 nan 0.000 0.460 130 L N 0.567 121.854 121.223 0.107 0.000 2.093 130 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 130 L C 2.532 179.461 176.870 0.098 0.000 1.085 130 L CA 0.734 55.629 54.840 0.092 0.000 0.755 130 L CB -0.261 41.830 42.059 0.054 0.000 0.904 130 L HN -0.090 nan 8.230 nan 0.000 0.435 131 S N -0.287 115.475 115.700 0.104 0.000 2.368 131 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 131 S C 1.801 176.469 174.600 0.112 0.000 1.030 131 S CA 1.298 59.551 58.200 0.088 0.000 0.999 131 S CB -0.395 62.855 63.200 0.084 0.000 0.844 131 S HN 0.328 nan 8.310 nan 0.000 0.459 132 F N 2.293 122.273 119.950 0.050 0.000 2.069 132 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 132 F C 2.044 177.879 175.800 0.058 0.000 1.113 132 F CA 1.206 59.245 58.000 0.066 0.000 1.214 132 F CB -0.417 38.628 39.000 0.075 0.000 0.978 132 F HN 0.105 nan 8.300 nan 0.000 0.474 133 L N -0.046 121.302 121.223 0.208 0.000 1.990 133 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 133 L C 2.492 179.347 176.870 -0.025 0.000 1.072 133 L CA 2.178 57.079 54.840 0.103 0.000 0.755 133 L CB -1.495 40.636 42.059 0.121 0.000 0.889 133 L HN 0.405 nan 8.230 nan 0.000 0.432 134 G N -1.310 107.484 108.800 -0.009 0.000 2.408 134 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 134 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 134 G C 1.500 176.375 174.900 -0.042 0.000 1.150 134 G CA 0.652 45.739 45.100 -0.023 0.000 0.776 134 G HN 0.562 nan 8.290 nan 0.000 0.542 135 A N -0.677 122.094 122.820 -0.082 0.000 2.169 135 A HA 0.297 4.617 4.320 -0.000 0.000 0.212 135 A C 2.149 179.612 177.584 -0.202 0.000 1.153 135 A CA 1.833 53.814 52.037 -0.093 0.000 0.756 135 A CB -0.024 18.918 19.000 -0.097 0.000 0.813 135 A HN 0.243 nan 8.150 nan 0.000 0.471 136 T N -1.545 112.838 114.554 -0.286 0.000 2.971 136 T HA 0.058 4.408 4.350 -0.000 0.000 0.252 136 T C 2.014 176.612 174.700 -0.169 0.000 1.022 136 T CA 0.956 62.864 62.100 -0.318 0.000 0.980 136 T CB 0.149 68.663 68.868 -0.590 0.000 1.044 136 T HN 0.654 nan 8.240 nan 0.000 0.501 137 S N 0.259 115.881 115.700 -0.129 0.000 2.566 137 S HA 0.086 4.556 4.470 -0.000 0.000 0.234 137 S C 2.030 176.556 174.600 -0.122 0.000 1.075 137 S CA 0.223 58.370 58.200 -0.089 0.000 0.926 137 S CB -0.571 62.596 63.200 -0.055 0.000 0.811 137 S HN 0.162 nan 8.310 nan 0.000 0.518 138 V N 2.857 122.666 119.914 -0.174 0.000 2.231 138 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 138 V C 1.488 177.436 176.094 -0.242 0.000 1.054 138 V CA 1.616 63.749 62.300 -0.278 0.000 1.015 138 V CB -1.057 30.445 31.823 -0.535 0.000 0.638 138 V HN 0.704 nan 8.190 nan 0.000 0.444 139 V N -0.506 119.290 119.914 -0.196 0.000 2.398 139 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 139 V C -0.255 175.784 176.094 -0.092 0.000 1.026 139 V CA -1.166 61.069 62.300 -0.108 0.000 0.868 139 V CB 1.041 32.847 31.823 -0.028 0.000 0.982 139 V HN 0.392 nan 8.190 nan 0.000 0.443 140 N N 4.606 123.265 118.700 -0.068 0.000 2.452 140 N HA 0.186 4.926 4.740 -0.000 0.000 0.266 140 N C 0.852 176.321 175.510 -0.069 0.000 1.209 140 N CA -0.217 52.800 53.050 -0.056 0.000 0.929 140 N CB 0.640 39.111 38.487 -0.027 0.000 1.063 140 N HN 0.832 nan 8.380 nan 0.000 0.472 141 R N 2.500 122.934 120.500 -0.110 0.000 2.613 141 R HA 0.127 4.467 4.340 -0.000 0.000 0.361 141 R C 0.334 176.602 176.300 -0.053 0.000 1.072 141 R CA -0.143 55.854 56.100 -0.172 0.000 1.089 141 R CB -1.031 29.014 30.300 -0.426 0.000 1.343 141 R HN 0.627 nan 8.270 nan 0.000 0.571 142 D N 2.103 122.530 120.400 0.044 0.000 2.133 142 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 142 D C 1.171 177.545 176.300 0.122 0.000 0.997 142 D CA 1.981 56.058 54.000 0.128 0.000 0.840 142 D CB 0.082 40.927 40.800 0.075 0.000 0.947 142 D HN 0.446 nan 8.370 nan 0.000 0.452 143 D N -0.083 120.356 120.400 0.065 0.000 2.351 143 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 143 D C 0.639 176.984 176.300 0.075 0.000 0.968 143 D CA 0.299 54.332 54.000 0.054 0.000 0.899 143 D CB -0.247 40.567 40.800 0.024 0.000 0.907 143 D HN 0.341 nan 8.370 nan 0.000 0.514 144 L N 1.929 123.222 121.223 0.118 0.000 2.350 144 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 144 L C -2.001 175.031 176.870 0.270 0.000 1.099 144 L CA -2.134 52.804 54.840 0.162 0.000 0.808 144 L CB 0.985 43.117 42.059 0.121 0.000 1.149 144 L HN -0.186 nan 8.230 nan 0.000 0.442 145 P HA 0.101 nan 4.420 nan 0.000 0.267 145 P C -0.871 176.476 177.300 0.077 0.000 1.205 145 P CA -0.126 63.029 63.100 0.091 0.000 0.765 145 P CB 1.136 32.861 31.700 0.042 0.000 0.828 146 A N 5.739 128.482 122.820 -0.128 0.000 2.269 146 A HA 0.737 5.057 4.320 -0.000 0.000 0.327 146 A C -2.448 175.016 177.584 -0.201 0.000 1.112 146 A CA -2.102 49.704 52.037 -0.385 0.000 0.865 146 A CB -0.307 18.294 19.000 -0.664 0.000 1.227 146 A HN 0.345 nan 8.150 nan 0.000 0.498 147 P HA 0.246 nan 4.420 nan 0.000 0.269 147 P C -1.323 175.944 177.300 -0.055 0.000 1.209 147 P CA 0.409 63.401 63.100 -0.180 0.000 0.776 147 P CB 0.104 31.770 31.700 -0.057 0.000 0.876 148 Y N 1.357 121.758 120.300 0.169 0.000 2.326 148 Y HA 0.326 4.876 4.550 -0.000 0.000 0.337 148 Y C 0.520 176.579 175.900 0.264 0.000 1.023 148 Y CA -0.734 57.480 58.100 0.189 0.000 1.143 148 Y CB 0.490 39.046 38.460 0.160 0.000 1.183 148 Y HN 0.194 nan 8.280 nan 0.000 0.485 149 L N 5.137 126.585 121.223 0.374 0.000 2.272 149 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 149 L C -1.176 175.884 176.870 0.318 0.000 1.032 149 L CA -0.738 54.293 54.840 0.317 0.000 0.810 149 L CB 0.986 43.190 42.059 0.241 0.000 1.205 149 L HN 0.403 nan 8.230 nan 0.000 0.422 150 V N 5.946 126.067 119.914 0.345 0.000 2.394 150 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 150 V C 0.002 176.239 176.094 0.238 0.000 1.031 150 V CA -0.558 61.901 62.300 0.266 0.000 0.881 150 V CB 1.989 33.971 31.823 0.266 0.000 0.982 150 V HN 0.511 nan 8.190 nan 0.000 0.451 151 V N 4.025 124.061 119.914 0.203 0.000 2.350 151 V HA 0.379 4.499 4.120 -0.000 0.000 0.285 151 V C -0.413 175.717 176.094 0.059 0.000 1.014 151 V CA -0.512 61.899 62.300 0.185 0.000 0.831 151 V CB 1.650 33.669 31.823 0.327 0.000 1.000 151 V HN 0.868 nan 8.190 nan 0.000 0.433 152 D N 5.015 125.443 120.400 0.047 0.000 2.454 152 D HA 0.267 4.907 4.640 -0.000 0.000 0.225 152 D C -0.578 175.694 176.300 -0.047 0.000 1.081 152 D CA -0.202 53.785 54.000 -0.022 0.000 0.864 152 D CB 1.514 42.319 40.800 0.009 0.000 1.040 152 D HN 0.481 nan 8.370 nan 0.000 0.517 153 L N 4.319 125.465 121.223 -0.130 0.000 2.270 153 L HA 0.558 4.898 4.340 -0.000 0.000 0.286 153 L C 0.633 177.426 176.870 -0.129 0.000 1.059 153 L CA -0.381 54.384 54.840 -0.125 0.000 0.839 153 L CB 0.631 42.563 42.059 -0.212 0.000 1.221 153 L HN 0.392 nan 8.230 nan 0.000 0.431 154 G N 1.935 110.683 108.800 -0.087 0.000 2.583 154 G HA2 0.369 4.329 3.960 -0.000 0.000 0.280 154 G HA3 0.369 4.329 3.960 -0.000 0.000 0.280 154 G C 0.777 175.625 174.900 -0.086 0.000 1.376 154 G CA 0.020 45.067 45.100 -0.087 0.000 1.043 154 G HN 0.661 nan 8.290 nan 0.000 0.538 155 G N -1.206 107.546 108.800 -0.081 0.000 2.408 155 G HA2 0.239 4.199 3.960 -0.000 0.000 0.215 155 G HA3 0.239 4.199 3.960 -0.000 0.000 0.215 155 G C 1.283 176.142 174.900 -0.068 0.000 1.156 155 G CA 1.462 46.516 45.100 -0.077 0.000 0.793 155 G HN 1.004 nan 8.290 nan 0.000 0.535 156 G N -1.240 107.523 108.800 -0.062 0.000 2.759 156 G HA2 0.429 4.389 3.960 -0.000 0.000 0.208 156 G HA3 0.429 4.389 3.960 -0.000 0.000 0.208 156 G C 0.280 175.141 174.900 -0.065 0.000 1.076 156 G CA 0.479 45.540 45.100 -0.065 0.000 0.789 156 G HN 0.329 nan 8.290 nan 0.000 0.546 157 S N -0.693 114.975 115.700 -0.054 0.000 2.595 157 S HA 0.721 5.191 4.470 -0.000 0.000 0.281 157 S C -1.114 173.469 174.600 -0.028 0.000 1.117 157 S CA -0.354 57.821 58.200 -0.042 0.000 0.873 157 S CB 2.244 65.421 63.200 -0.037 0.000 1.108 157 S HN 0.017 nan 8.310 nan 0.000 0.477 158 T N 2.715 117.269 114.554 -0.000 0.000 2.949 158 T HA 0.434 4.784 4.350 -0.000 0.000 0.300 158 T C -1.286 173.460 174.700 0.076 0.000 0.988 158 T CA -0.588 61.530 62.100 0.030 0.000 0.993 158 T CB 1.262 70.156 68.868 0.042 0.000 0.984 158 T HN 0.391 nan 8.240 nan 0.000 0.442 159 E N 2.306 122.552 120.200 0.077 0.000 2.191 159 E HA 0.562 4.912 4.350 -0.000 0.000 0.278 159 E C -0.642 176.058 176.600 0.166 0.000 0.972 159 E CA -0.521 55.947 56.400 0.113 0.000 0.804 159 E CB 1.172 30.921 29.700 0.083 0.000 1.110 159 E HN 0.450 nan 8.360 nan 0.000 0.394 160 L N 2.922 124.275 121.223 0.216 0.000 2.298 160 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 160 L C -1.021 175.979 176.870 0.216 0.000 1.013 160 L CA -1.069 53.915 54.840 0.239 0.000 0.824 160 L CB 1.011 43.243 42.059 0.288 0.000 1.221 160 L HN 0.231 nan 8.230 nan 0.000 0.418 161 V N 4.259 124.307 119.914 0.223 0.000 2.588 161 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 161 V C -0.420 175.797 176.094 0.205 0.000 1.042 161 V CA -0.566 61.842 62.300 0.181 0.000 0.877 161 V CB 2.705 34.677 31.823 0.249 0.000 0.996 161 V HN 0.629 nan 8.190 nan 0.000 0.425 162 I N 2.310 122.898 120.570 0.031 0.000 2.582 162 I HA 0.854 5.024 4.170 -0.000 0.000 0.292 162 I C 0.548 176.568 176.117 -0.162 0.000 1.066 162 I CA -0.152 61.184 61.300 0.059 0.000 1.053 162 I CB 2.054 40.092 38.000 0.063 0.000 1.241 162 I HN 0.789 nan 8.210 nan 0.000 0.421 163 G N 3.894 112.676 108.800 -0.029 0.000 2.583 163 G HA2 0.617 4.577 3.960 -0.000 0.000 0.280 163 G HA3 0.617 4.577 3.960 -0.000 0.000 0.280 163 G C -0.146 174.724 174.900 -0.049 0.000 1.376 163 G CA -0.467 44.571 45.100 -0.103 0.000 1.043 163 G HN 0.799 nan 8.290 nan 0.000 0.538 164 G N -1.407 107.364 108.800 -0.048 0.000 2.580 164 G HA2 0.384 4.344 3.960 -0.000 0.000 0.278 164 G HA3 0.384 4.344 3.960 -0.000 0.000 0.278 164 G C 0.421 175.256 174.900 -0.109 0.000 1.212 164 G CA 0.445 45.506 45.100 -0.065 0.000 0.939 164 G HN 0.541 nan 8.290 nan 0.000 0.513 165 D N -2.361 117.979 120.400 -0.101 0.000 2.355 165 D HA 0.211 4.851 4.640 -0.000 0.000 0.218 165 D C 1.631 177.861 176.300 -0.115 0.000 1.004 165 D CA 0.874 54.797 54.000 -0.128 0.000 0.880 165 D CB 0.146 40.884 40.800 -0.103 0.000 0.911 165 D HN 1.022 nan 8.370 nan 0.000 0.528 166 G N -0.952 107.798 108.800 -0.083 0.000 2.234 166 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.235 166 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.235 166 G C 0.936 175.814 174.900 -0.037 0.000 0.997 166 G CA 0.306 45.373 45.100 -0.055 0.000 0.623 166 G HN 0.332 nan 8.290 nan 0.000 0.514 167 V N 0.428 120.317 119.914 -0.042 0.000 2.635 167 V HA 0.225 4.345 4.120 -0.000 0.000 0.233 167 V C 2.506 178.584 176.094 -0.027 0.000 1.097 167 V CA 2.236 64.517 62.300 -0.031 0.000 1.134 167 V CB -0.119 31.684 31.823 -0.034 0.000 0.841 167 V HN 0.421 nan 8.190 nan 0.000 0.496 168 S N -0.493 115.188 115.700 -0.031 0.000 2.402 168 S HA 0.228 4.698 4.470 -0.000 0.000 0.229 168 S C 0.594 175.180 174.600 -0.024 0.000 1.021 168 S CA 1.065 59.249 58.200 -0.026 0.000 0.974 168 S CB -0.141 63.041 63.200 -0.029 0.000 0.800 168 S HN 0.771 nan 8.310 nan 0.000 0.484 169 A N 0.312 123.114 122.820 -0.029 0.000 2.604 169 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 169 A C -3.145 174.426 177.584 -0.021 0.000 1.067 169 A CA -1.536 50.487 52.037 -0.024 0.000 0.683 169 A CB 0.521 19.504 19.000 -0.029 0.000 1.281 169 A HN 0.162 nan 8.150 nan 0.000 0.407 170 P HA 0.074 nan 4.420 nan 0.000 0.266 170 P C 0.955 178.265 177.300 0.016 0.000 1.193 170 P CA 0.508 63.615 63.100 0.011 0.000 0.770 170 P CB 0.576 32.293 31.700 0.028 0.000 0.836 171 T N 0.312 114.879 114.554 0.022 0.000 3.007 171 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 171 T C 1.174 175.993 174.700 0.199 0.000 1.107 171 T CA 1.927 64.032 62.100 0.008 0.000 1.118 171 T CB -0.699 68.155 68.868 -0.024 0.000 0.889 171 T HN 0.586 nan 8.240 nan 0.000 0.506 172 T N -1.287 113.402 114.554 0.226 0.000 3.129 172 T HA 0.311 4.661 4.350 -0.000 0.000 0.267 172 T C 0.361 175.235 174.700 0.291 0.000 1.018 172 T CA -0.516 61.818 62.100 0.390 0.000 0.903 172 T CB 0.124 69.153 68.868 0.268 0.000 1.067 172 T HN 0.395 nan 8.240 nan 0.000 0.549 173 Q N 1.903 121.766 119.800 0.104 0.000 2.314 173 Q HA 0.483 4.823 4.340 -0.000 0.000 0.259 173 Q C -0.833 175.070 176.000 -0.162 0.000 0.951 173 Q CA -0.607 55.191 55.803 -0.008 0.000 0.909 173 Q CB 1.466 30.201 28.738 -0.005 0.000 1.236 173 Q HN 0.191 nan 8.270 nan 0.000 0.444 174 V N 4.664 124.405 119.914 -0.288 0.000 2.673 174 V HA -0.084 4.036 4.120 -0.000 0.000 0.303 174 V C 0.760 176.727 176.094 -0.211 0.000 1.046 174 V CA 0.415 62.460 62.300 -0.424 0.000 1.126 174 V CB 1.217 32.817 31.823 -0.371 0.000 0.934 174 V HN 0.898 nan 8.190 nan 0.000 0.487 175 Q N 2.848 122.536 119.800 -0.186 0.000 2.402 175 Q HA 0.297 4.637 4.340 -0.000 0.000 0.231 175 Q C 0.734 176.697 176.000 -0.062 0.000 0.888 175 Q CA 0.794 56.539 55.803 -0.096 0.000 0.938 175 Q CB 1.427 30.120 28.738 -0.076 0.000 1.086 175 Q HN 0.901 nan 8.270 nan 0.000 0.543 176 G N -0.172 108.589 108.800 -0.066 0.000 2.742 176 G HA2 0.678 4.638 3.960 -0.000 0.000 0.296 176 G HA3 0.678 4.638 3.960 -0.000 0.000 0.296 176 G C -1.777 173.135 174.900 0.019 0.000 1.436 176 G CA 0.021 45.118 45.100 -0.004 0.000 0.928 176 G HN 0.136 nan 8.290 nan 0.000 0.520 177 A N 0.326 123.197 122.820 0.085 0.000 2.540 177 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 177 A C -2.091 175.627 177.584 0.223 0.000 1.056 177 A CA -0.575 51.532 52.037 0.118 0.000 0.700 177 A CB 1.516 20.544 19.000 0.048 0.000 1.280 177 A HN 1.668 nan 8.150 nan 0.000 0.398 178 F N 1.184 121.175 119.950 0.067 0.000 2.596 178 F HA 0.693 5.220 4.527 0.000 0.000 0.311 178 F C 0.050 175.895 175.800 0.076 0.000 1.116 178 F CA 0.033 58.077 58.000 0.073 0.000 0.957 178 F CB 2.196 41.253 39.000 0.094 0.000 1.250 178 F HN 0.711 nan 8.300 nan 0.000 0.444 182 I N -2.688 117.767 120.570 -0.192 0.000 2.769 182 I HA 1.030 5.200 4.170 -0.000 0.000 0.298 182 I C 0.112 176.165 176.117 -0.106 0.000 1.128 182 I CA -0.908 60.258 61.300 -0.224 0.000 1.031 182 I CB 2.484 40.314 38.000 -0.282 0.000 1.235 182 I HN 0.050 nan 8.210 nan 0.000 0.423 183 G N 1.983 110.732 108.800 -0.085 0.000 2.495 183 G HA2 0.355 4.315 3.960 -0.000 0.000 0.294 183 G HA3 0.355 4.315 3.960 -0.000 0.000 0.294 183 G C 0.107 174.974 174.900 -0.055 0.000 1.397 183 G CA 0.003 45.064 45.100 -0.065 0.000 0.790 183 G HN 0.875 nan 8.290 nan 0.000 0.486 184 S N -1.071 114.592 115.700 -0.061 0.000 2.368 184 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 184 S C 2.179 176.751 174.600 -0.047 0.000 1.030 184 S CA 2.100 60.268 58.200 -0.053 0.000 0.999 184 S CB -0.432 62.723 63.200 -0.075 0.000 0.844 184 S HN 0.639 nan 8.310 nan 0.000 0.459 185 V N 1.960 121.840 119.914 -0.056 0.000 2.323 185 V HA 0.034 4.154 4.120 -0.000 0.000 0.244 185 V C 2.044 178.107 176.094 -0.051 0.000 1.041 185 V CA 1.247 63.516 62.300 -0.052 0.000 1.025 185 V CB -0.845 30.943 31.823 -0.058 0.000 0.656 185 V HN 0.455 nan 8.190 nan 0.000 0.451 189 E N 1.336 121.515 120.200 -0.035 0.000 2.152 189 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 189 E C 2.137 178.683 176.600 -0.089 0.000 0.983 189 E CA 0.812 57.181 56.400 -0.051 0.000 0.818 189 E CB 0.152 29.819 29.700 -0.055 0.000 0.758 189 E HN 0.233 nan 8.360 nan 0.000 0.467 190 R N -0.468 119.943 120.500 -0.147 0.000 2.127 190 R HA -0.034 4.306 4.340 -0.000 0.000 0.217 190 R C 1.677 177.698 176.300 -0.466 0.000 1.074 190 R CA 1.062 56.965 56.100 -0.328 0.000 0.991 190 R CB 0.311 30.350 30.300 -0.435 0.000 0.895 190 R HN 0.212 nan 8.270 nan 0.000 0.450 191 H N -1.268 117.797 119.070 -0.008 0.000 2.348 191 H HA 0.163 4.719 4.556 0.000 0.000 0.233 191 H C 0.292 175.618 175.328 -0.003 0.000 0.889 191 H CA 0.062 56.108 56.048 -0.004 0.000 1.034 191 H CB 0.279 30.039 29.762 -0.003 0.000 1.393 191 H HN 0.022 nan 8.280 nan 0.000 0.422 192 L N 3.858 125.155 121.223 0.123 0.000 2.533 192 L HA 0.099 4.439 4.340 -0.000 0.000 0.239 192 L C 1.440 178.332 176.870 0.037 0.000 1.376 192 L CA -0.029 54.851 54.840 0.067 0.000 1.240 192 L CB -0.330 41.761 42.059 0.054 0.000 1.487 192 L HN 0.260 nan 8.230 nan 0.000 0.419 193 T N -3.391 111.182 114.554 0.032 0.000 2.942 193 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 193 T C 0.985 175.695 174.700 0.016 0.000 1.062 193 T CA 0.247 62.357 62.100 0.017 0.000 1.139 193 T CB -0.166 68.709 68.868 0.012 0.000 0.883 193 T HN 0.331 nan 8.240 nan 0.000 0.468 194 N N 2.151 120.862 118.700 0.019 0.000 2.483 194 N HA 0.446 5.186 4.740 -0.000 0.000 0.269 194 N C -1.104 174.416 175.510 0.016 0.000 1.209 194 N CA -0.388 52.671 53.050 0.015 0.000 0.969 194 N CB 0.825 39.321 38.487 0.015 0.000 1.173 194 N HN 0.269 nan 8.380 nan 0.000 0.475 195 D N 0.656 121.065 120.400 0.014 0.000 2.454 195 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 195 D C -2.402 173.906 176.300 0.014 0.000 1.129 195 D CA -1.607 52.402 54.000 0.016 0.000 0.877 195 D CB 0.609 41.419 40.800 0.016 0.000 1.082 195 D HN 0.296 nan 8.370 nan 0.000 0.537 196 P HA 0.401 nan 4.420 nan 0.000 0.276 196 P C -2.712 174.596 177.300 0.013 0.000 1.261 196 P CA -1.424 61.684 63.100 0.014 0.000 0.800 196 P CB 0.307 32.012 31.700 0.008 0.000 1.066 197 P HA 0.027 nan 4.420 nan 0.000 0.271 197 P C 0.214 177.521 177.300 0.011 0.000 1.216 197 P CA 0.180 63.291 63.100 0.018 0.000 0.776 197 P CB 0.236 31.950 31.700 0.023 0.000 0.881 198 T N -0.719 113.842 114.554 0.012 0.000 2.788 198 T HA 0.042 4.392 4.350 -0.000 0.000 0.287 198 T C 1.332 176.033 174.700 0.001 0.000 1.007 198 T CA -0.095 62.009 62.100 0.006 0.000 1.005 198 T CB 0.591 69.464 68.868 0.007 0.000 1.012 198 T HN 0.282 nan 8.240 nan 0.000 0.530 199 Q N 0.332 120.130 119.800 -0.004 0.000 2.167 199 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 199 Q C 2.260 178.252 176.000 -0.013 0.000 0.970 199 Q CA 2.080 57.876 55.803 -0.010 0.000 0.855 199 Q CB -1.116 27.615 28.738 -0.012 0.000 0.911 199 Q HN 0.893 nan 8.270 nan 0.000 0.438 200 T N 0.450 115.000 114.554 -0.007 0.000 2.746 200 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 200 T C 1.569 176.264 174.700 -0.008 0.000 1.039 200 T CA 1.622 63.718 62.100 -0.007 0.000 1.142 200 T CB -0.136 68.734 68.868 0.002 0.000 0.866 200 T HN 0.443 nan 8.240 nan 0.000 0.444 201 Q N -0.007 119.796 119.800 0.006 0.000 2.079 201 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 201 Q C 2.331 178.322 176.000 -0.016 0.000 0.974 201 Q CA 0.970 56.785 55.803 0.021 0.000 0.840 201 Q CB -0.186 28.578 28.738 0.043 0.000 0.898 201 Q HN 0.400 nan 8.270 nan 0.000 0.430 202 I N 1.511 122.069 120.570 -0.020 0.000 2.179 202 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 202 I C 1.669 177.742 176.117 -0.073 0.000 1.088 202 I CA 1.397 62.675 61.300 -0.036 0.000 1.357 202 I CB -1.205 36.781 38.000 -0.024 0.000 1.051 202 I HN 0.200 nan 8.210 nan 0.000 0.409 203 D N 0.840 121.200 120.400 -0.066 0.000 2.123 203 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 203 D C 2.141 178.367 176.300 -0.123 0.000 0.992 203 D CA 1.200 55.154 54.000 -0.077 0.000 0.833 203 D CB -0.129 40.639 40.800 -0.053 0.000 0.954 203 D HN 0.448 nan 8.370 nan 0.000 0.455 204 E N 0.479 120.586 120.200 -0.154 0.000 2.077 204 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 204 E C 2.102 178.354 176.600 -0.581 0.000 0.989 204 E CA 0.963 57.206 56.400 -0.263 0.000 0.800 204 E CB -0.017 29.589 29.700 -0.158 0.000 0.746 204 E HN 0.194 nan 8.360 nan 0.000 0.452 205 A N 0.666 123.126 122.820 -0.600 0.000 1.898 205 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 205 A C 2.458 179.900 177.584 -0.236 0.000 1.181 205 A CA 1.046 52.759 52.037 -0.540 0.000 0.620 205 A CB -0.594 18.297 19.000 -0.180 0.000 0.819 205 A HN 0.124 nan 8.150 nan 0.000 0.442 206 V N -0.153 119.665 119.914 -0.160 0.000 2.343 206 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 206 V C 3.058 179.100 176.094 -0.086 0.000 1.051 206 V CA 1.967 64.209 62.300 -0.096 0.000 1.036 206 V CB -1.117 30.659 31.823 -0.080 0.000 0.654 206 V HN 0.618 nan 8.190 nan 0.000 0.451 207 A N -0.270 122.487 122.820 -0.104 0.000 1.902 207 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 207 A C 2.084 179.648 177.584 -0.034 0.000 1.181 207 A CA 2.046 54.041 52.037 -0.069 0.000 0.623 207 A CB -0.660 18.299 19.000 -0.068 0.000 0.818 207 A HN 0.561 nan 8.150 nan 0.000 0.443 208 D N -0.226 120.147 120.400 -0.046 0.000 2.084 208 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 208 D C 1.931 178.345 176.300 0.189 0.000 0.990 208 D CA 1.604 55.659 54.000 0.091 0.000 0.826 208 D CB -0.279 40.598 40.800 0.127 0.000 0.971 208 D HN 0.128 nan 8.370 nan 0.000 0.453 209 V N 1.049 121.004 119.914 0.068 0.000 2.332 209 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 209 V C 2.060 178.185 176.094 0.051 0.000 1.055 209 V CA 1.992 64.324 62.300 0.054 0.000 1.038 209 V CB -0.435 31.382 31.823 -0.009 0.000 0.651 209 V HN 0.265 nan 8.190 nan 0.000 0.450 210 D N -0.655 119.744 120.400 -0.002 0.000 2.219 210 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 210 D C 2.163 178.426 176.300 -0.062 0.000 0.970 210 D CA 0.981 54.949 54.000 -0.054 0.000 0.851 210 D CB 0.081 40.843 40.800 -0.063 0.000 0.943 210 D HN 0.585 nan 8.370 nan 0.000 0.488 211 E N -0.377 119.811 120.200 -0.019 0.000 2.152 211 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 211 E C 1.728 178.253 176.600 -0.126 0.000 0.983 211 E CA 0.586 56.939 56.400 -0.079 0.000 0.818 211 E CB 0.070 29.715 29.700 -0.090 0.000 0.758 211 E HN 0.410 nan 8.360 nan 0.000 0.467 212 H N -0.004 119.034 119.070 -0.054 0.000 2.428 212 H HA -0.033 4.523 4.556 -0.000 0.000 0.296 212 H C 1.879 177.140 175.328 -0.111 0.000 1.062 212 H CA 0.808 56.839 56.048 -0.028 0.000 1.350 212 H CB 0.213 29.990 29.762 0.025 0.000 1.403 212 H HN 0.094 nan 8.280 nan 0.000 0.533 213 I N 0.747 121.262 120.570 -0.091 0.000 2.202 213 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 213 I C 1.519 177.341 176.117 -0.492 0.000 1.091 213 I CA 1.109 62.180 61.300 -0.381 0.000 1.368 213 I CB -0.797 36.895 38.000 -0.513 0.000 1.058 213 I HN 0.257 nan 8.210 nan 0.000 0.410 214 D N 1.063 121.276 120.400 -0.311 0.000 2.133 214 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 214 D C 2.136 178.333 176.300 -0.171 0.000 0.997 214 D CA 1.416 55.292 54.000 -0.206 0.000 0.840 214 D CB -0.155 40.567 40.800 -0.130 0.000 0.947 214 D HN 0.457 nan 8.370 nan 0.000 0.452 215 E N 0.250 120.330 120.200 -0.201 0.000 2.072 215 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 215 E C 2.118 178.415 176.600 -0.506 0.000 0.982 215 E CA 0.884 57.134 56.400 -0.251 0.000 0.803 215 E CB -0.033 29.560 29.700 -0.179 0.000 0.755 215 E HN 0.208 nan 8.360 nan 0.000 0.453 216 A N 0.806 123.303 122.820 -0.537 0.000 1.930 216 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 216 A C 1.622 179.100 177.584 -0.177 0.000 1.175 216 A CA 0.922 52.517 52.037 -0.736 0.000 0.627 216 A CB -0.522 18.384 19.000 -0.157 0.000 0.815 216 A HN 0.189 nan 8.150 nan 0.000 0.443 217 F N 0.294 120.107 119.950 -0.228 0.000 2.722 217 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 217 F C 2.168 177.887 175.800 -0.136 0.000 1.175 217 F CA 0.333 58.255 58.000 -0.129 0.000 1.462 217 F CB -0.523 38.434 39.000 -0.072 0.000 1.111 217 F HN 0.253 nan 8.300 nan 0.000 0.592 218 R N -0.946 119.542 120.500 -0.021 0.000 2.276 218 R HA -0.004 4.336 4.340 -0.000 0.000 0.196 218 R C 1.918 178.188 176.300 -0.051 0.000 0.961 218 R CA 1.409 57.483 56.100 -0.044 0.000 1.024 218 R CB -0.146 30.110 30.300 -0.073 0.000 0.940 218 R HN 0.324 nan 8.270 nan 0.000 0.480 219 T N -3.553 110.954 114.554 -0.078 0.000 2.964 219 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 219 T C 0.271 174.991 174.700 0.032 0.000 0.982 219 T CA -0.206 61.895 62.100 0.002 0.000 0.959 219 T CB 0.639 69.560 68.868 0.088 0.000 1.141 219 T HN -0.048 nan 8.240 nan 0.000 0.494 220 V N 2.539 122.471 119.914 0.030 0.000 2.357 220 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 220 V C -0.959 175.103 176.094 -0.054 0.000 1.018 220 V CA -0.744 61.578 62.300 0.038 0.000 0.841 220 V CB 1.288 33.183 31.823 0.120 0.000 0.991 220 V HN 0.335 nan 8.190 nan 0.000 0.437 221 D N 5.715 126.066 120.400 -0.080 0.000 2.688 221 D HA 0.319 4.959 4.640 -0.000 0.000 0.228 221 D C 1.267 177.449 176.300 -0.196 0.000 1.116 221 D CA 0.619 54.527 54.000 -0.152 0.000 1.023 221 D CB 0.904 41.652 40.800 -0.087 0.000 1.100 221 D HN 0.753 nan 8.370 nan 0.000 0.487 222 A N 1.575 124.185 122.820 -0.352 0.000 2.032 222 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 222 A C 2.181 179.632 177.584 -0.222 0.000 1.165 222 A CA 1.592 53.456 52.037 -0.289 0.000 0.645 222 A CB -0.590 18.147 19.000 -0.438 0.000 0.807 222 A HN 0.503 nan 8.150 nan 0.000 0.453 223 G N -0.500 108.121 108.800 -0.299 0.000 2.479 223 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 223 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 223 G C 1.475 176.375 174.900 0.001 0.000 1.115 223 G CA 0.879 45.881 45.100 -0.163 0.000 0.757 223 G HN 0.435 nan 8.290 nan 0.000 0.560 224 K N 0.851 121.263 120.400 0.020 0.000 2.362 224 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 224 K C 1.550 178.216 176.600 0.111 0.000 1.046 224 K CA 0.469 56.811 56.287 0.092 0.000 0.952 224 K CB -0.386 32.123 32.500 0.015 0.000 0.753 224 K HN 0.327 nan 8.250 nan 0.000 0.466 225 A N 1.332 124.220 122.820 0.113 0.000 2.483 225 A HA 0.070 4.390 4.320 -0.000 0.000 0.238 225 A C 0.955 178.640 177.584 0.168 0.000 1.070 225 A CA 0.280 52.394 52.037 0.129 0.000 0.770 225 A CB 0.289 19.374 19.000 0.142 0.000 1.008 225 A HN 0.282 nan 8.150 nan 0.000 0.497 226 R N -0.411 120.158 120.500 0.116 0.000 2.507 226 R HA 0.139 4.479 4.340 -0.000 0.000 0.230 226 R C -0.522 175.859 176.300 0.135 0.000 0.897 226 R CA 0.481 56.639 56.100 0.097 0.000 1.006 226 R CB 0.837 31.136 30.300 -0.001 0.000 1.341 226 R HN 0.702 nan 8.270 nan 0.000 0.604 227 T N 0.979 115.651 114.554 0.197 0.000 2.886 227 T HA 0.522 4.872 4.350 -0.000 0.000 0.292 227 T C -0.650 174.212 174.700 0.270 0.000 1.012 227 T CA -0.420 61.823 62.100 0.238 0.000 0.982 227 T CB 2.320 71.376 68.868 0.314 0.000 1.018 227 T HN -0.041 nan 8.240 nan 0.000 0.451 228 I N 3.742 124.480 120.570 0.280 0.000 2.406 228 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 228 I C -0.753 175.569 176.117 0.342 0.000 0.999 228 I CA -0.986 60.503 61.300 0.314 0.000 1.124 228 I CB 1.471 39.676 38.000 0.342 0.000 1.289 228 I HN 0.361 nan 8.210 nan 0.000 0.441 229 I N 5.449 126.189 120.570 0.283 0.000 2.355 229 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 229 I C 0.587 176.843 176.117 0.231 0.000 0.999 229 I CA -0.340 61.102 61.300 0.238 0.000 1.163 229 I CB 1.132 39.188 38.000 0.094 0.000 1.316 229 I HN 0.566 nan 8.210 nan 0.000 0.454 230 G N 5.832 114.786 108.800 0.256 0.000 2.348 230 G HA2 0.620 4.580 3.960 -0.000 0.000 0.312 230 G HA3 0.620 4.580 3.960 -0.000 0.000 0.312 230 G C -0.358 174.489 174.900 -0.089 0.000 1.126 230 G CA -0.359 44.742 45.100 0.003 0.000 0.865 230 G HN 0.528 nan 8.290 nan 0.000 0.474 231 V N -0.256 119.562 119.914 -0.160 0.000 3.074 231 V HA 0.946 5.066 4.120 -0.000 0.000 0.314 231 V C 0.224 176.202 176.094 -0.193 0.000 1.117 231 V CA -0.131 62.090 62.300 -0.131 0.000 1.014 231 V CB 1.145 32.931 31.823 -0.061 0.000 1.057 231 V HN 1.787 nan 8.190 nan 0.000 0.438 232 S N 0.530 116.139 115.700 -0.151 0.000 4.064 232 S HA -0.019 4.451 4.470 -0.000 0.000 0.651 232 S C 1.165 175.650 174.600 -0.191 0.000 1.268 232 S CA 0.737 58.842 58.200 -0.159 0.000 1.421 232 S CB -1.513 61.592 63.200 -0.159 0.000 0.335 232 S HN 2.686 nan 8.310 nan 0.000 1.550 233 G N 0.575 109.262 108.800 -0.188 0.000 2.529 233 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 233 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 233 G C 1.442 176.193 174.900 -0.248 0.000 1.177 233 G CA 2.141 47.112 45.100 -0.215 0.000 0.773 233 G HN 0.954 nan 8.290 nan 0.000 0.573 234 T N 0.600 114.992 114.554 -0.270 0.000 2.674 234 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 234 T C 2.599 177.063 174.700 -0.394 0.000 1.039 234 T CA 1.471 63.388 62.100 -0.305 0.000 1.150 234 T CB -0.378 68.303 68.868 -0.312 0.000 0.864 234 T HN 0.073 nan 8.240 nan 0.000 0.427 235 V N 2.260 121.839 119.914 -0.558 0.000 2.255 235 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 235 V C 3.006 178.973 176.094 -0.212 0.000 1.051 235 V CA 2.331 64.253 62.300 -0.630 0.000 1.018 235 V CB -1.604 29.768 31.823 -0.752 0.000 0.641 235 V HN 0.742 nan 8.190 nan 0.000 0.445 236 T N -2.598 111.878 114.554 -0.131 0.000 2.833 236 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 236 T C 1.050 175.788 174.700 0.063 0.000 1.054 236 T CA 1.409 63.532 62.100 0.038 0.000 1.135 236 T CB -0.651 68.290 68.868 0.121 0.000 0.869 236 T HN 0.490 nan 8.240 nan 0.000 0.466 240 A N 1.543 124.375 122.820 0.021 0.000 1.877 240 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 240 A C 2.085 179.673 177.584 0.006 0.000 1.186 240 A CA 1.461 53.510 52.037 0.021 0.000 0.620 240 A CB -0.728 18.392 19.000 0.200 0.000 0.822 240 A HN 0.309 nan 8.150 nan 0.000 0.443 241 L N -0.312 120.893 121.223 -0.030 0.000 2.012 241 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 241 L C 2.056 178.956 176.870 0.049 0.000 1.073 241 L CA 1.297 56.102 54.840 -0.058 0.000 0.748 241 L CB -1.556 40.283 42.059 -0.367 0.000 0.891 241 L HN 0.437 nan 8.230 nan 0.000 0.431 245 L N 0.526 121.781 121.223 0.053 0.000 2.514 245 L HA 0.207 4.547 4.340 -0.000 0.000 0.280 245 L C 1.672 178.588 176.870 0.076 0.000 1.223 245 L CA 0.055 54.919 54.840 0.040 0.000 0.864 245 L CB 0.825 42.892 42.059 0.014 0.000 1.118 245 L HN -0.016 nan 8.230 nan 0.000 0.494 246 K N 0.742 121.173 120.400 0.052 0.000 2.334 246 K HA 0.123 4.442 4.320 -0.000 0.000 0.195 246 K C -0.239 176.393 176.600 0.055 0.000 1.045 246 K CA 0.673 56.992 56.287 0.054 0.000 1.004 246 K CB 0.510 33.024 32.500 0.024 0.000 0.837 246 K HN 0.405 nan 8.250 nan 0.000 0.510 247 E N -0.196 120.033 120.200 0.049 0.000 2.260 247 E HA 0.034 4.384 4.350 -0.000 0.000 0.266 247 E C -1.482 175.165 176.600 0.078 0.000 0.887 247 E CA -0.935 55.500 56.400 0.059 0.000 0.777 247 E CB 1.032 30.747 29.700 0.026 0.000 1.205 247 E HN 0.010 nan 8.360 nan 0.000 0.414 248 Y N 2.387 122.685 120.300 -0.003 0.000 2.815 248 Y HA -0.036 4.514 4.550 -0.000 0.000 0.346 248 Y C -0.194 175.704 175.900 -0.002 0.000 1.267 248 Y CA 0.474 58.572 58.100 -0.004 0.000 1.604 248 Y CB 0.182 38.647 38.460 0.008 0.000 1.218 248 Y HN 0.342 nan 8.280 nan 0.000 0.527 249 D N 4.351 124.434 120.400 -0.528 0.000 2.454 249 D HA 0.128 4.768 4.640 -0.000 0.000 0.247 249 D C 0.647 176.547 176.300 -0.668 0.000 1.129 249 D CA -0.515 53.195 54.000 -0.484 0.000 0.877 249 D CB 0.299 40.926 40.800 -0.288 0.000 1.082 249 D HN 0.721 nan 8.370 nan 0.000 0.537 250 H N 1.051 119.747 119.070 -0.623 0.000 2.456 250 H HA -0.138 4.418 4.556 -0.000 0.000 0.296 250 H C 1.718 176.903 175.328 -0.238 0.000 1.079 250 H CA 1.967 57.744 56.048 -0.451 0.000 1.322 250 H CB -0.452 29.166 29.762 -0.239 0.000 1.388 250 H HN 0.338 nan 8.280 nan 0.000 0.538 251 T N -0.695 113.469 114.554 -0.650 0.000 2.821 251 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 251 T C 2.007 176.608 174.700 -0.164 0.000 1.046 251 T CA 1.615 63.514 62.100 -0.335 0.000 1.139 251 T CB -0.929 67.721 68.868 -0.363 0.000 0.871 251 T HN 0.447 nan 8.240 nan 0.000 0.454 252 V N -0.799 119.003 119.914 -0.186 0.000 3.541 252 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 252 V C 2.230 178.284 176.094 -0.067 0.000 1.213 252 V CA 0.193 62.435 62.300 -0.097 0.000 1.149 252 V CB -0.621 31.142 31.823 -0.099 0.000 0.822 252 V HN 0.358 nan 8.190 nan 0.000 0.462 253 V N 0.462 120.313 119.914 -0.105 0.000 2.500 253 V HA 0.067 4.187 4.120 -0.000 0.000 0.243 253 V C 1.162 177.276 176.094 0.034 0.000 1.039 253 V CA 1.160 63.426 62.300 -0.057 0.000 1.053 253 V CB -0.348 31.435 31.823 -0.067 0.000 0.695 253 V HN 0.616 nan 8.190 nan 0.000 0.463 254 D N 0.410 120.816 120.400 0.011 0.000 2.487 254 D HA 0.317 4.957 4.640 -0.000 0.000 0.243 254 D C 1.256 177.592 176.300 0.061 0.000 1.154 254 D CA 1.417 55.433 54.000 0.027 0.000 0.876 254 D CB 0.620 41.425 40.800 0.007 0.000 1.161 254 D HN 0.384 nan 8.370 nan 0.000 0.478 255 G N 3.364 112.206 108.800 0.070 0.000 2.205 255 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 255 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 255 G C 0.485 175.414 174.900 0.048 0.000 0.980 255 G CA 0.440 45.570 45.100 0.050 0.000 0.632 255 G HN 0.832 nan 8.290 nan 0.000 0.533 256 H N 1.440 120.500 119.070 -0.017 0.000 2.803 256 H HA 0.419 4.974 4.556 -0.000 0.000 0.330 256 H C 0.660 175.935 175.328 -0.089 0.000 1.057 256 H CA 0.386 56.408 56.048 -0.044 0.000 1.458 256 H CB 0.553 30.291 29.762 -0.040 0.000 1.470 256 H HN 0.487 nan 8.280 nan 0.000 0.560 257 R N 5.297 125.557 120.500 -0.399 0.000 2.265 257 R HA 0.345 4.685 4.340 -0.000 0.000 0.319 257 R C -1.410 174.710 176.300 -0.300 0.000 1.006 257 R CA -0.814 55.109 56.100 -0.295 0.000 0.880 257 R CB 0.490 30.648 30.300 -0.237 0.000 1.077 257 R HN 0.406 nan 8.270 nan 0.000 0.454 258 L N 3.453 124.428 121.223 -0.412 0.000 2.346 258 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 258 L C -0.521 176.205 176.870 -0.241 0.000 1.007 258 L CA -0.165 54.492 54.840 -0.305 0.000 0.818 258 L CB 2.117 43.912 42.059 -0.441 0.000 1.284 258 L HN 0.870 nan 8.230 nan 0.000 0.424 259 S N 2.804 118.473 115.700 -0.052 0.000 2.617 259 S HA 0.261 4.731 4.470 -0.000 0.000 0.269 259 S C 1.216 175.904 174.600 0.147 0.000 1.292 259 S CA -0.291 57.934 58.200 0.043 0.000 1.010 259 S CB 0.278 63.496 63.200 0.030 0.000 0.944 259 S HN 0.585 nan 8.310 nan 0.000 0.536 260 F N 0.536 120.391 119.950 -0.159 0.000 2.126 260 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 260 F C 2.758 178.334 175.800 -0.375 0.000 1.096 260 F CA 1.630 59.389 58.000 -0.402 0.000 1.255 260 F CB -0.154 38.592 39.000 -0.424 0.000 0.997 260 F HN 0.845 nan 8.300 nan 0.000 0.479 261 E N 0.764 121.021 120.200 0.095 0.000 2.033 261 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 261 E C 1.673 178.341 176.600 0.115 0.000 1.011 261 E CA 2.038 58.521 56.400 0.138 0.000 0.815 261 E CB -0.101 29.670 29.700 0.119 0.000 0.755 261 E HN 0.273 nan 8.360 nan 0.000 0.451 262 D N -0.099 120.354 120.400 0.088 0.000 2.144 262 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 262 D C 1.764 178.136 176.300 0.120 0.000 0.984 262 D CA 1.269 55.330 54.000 0.102 0.000 0.834 262 D CB -0.349 40.506 40.800 0.092 0.000 0.955 262 D HN 0.338 nan 8.370 nan 0.000 0.465 263 A N 0.256 123.122 122.820 0.076 0.000 1.877 263 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 263 A C 1.978 179.615 177.584 0.088 0.000 1.186 263 A CA 1.073 53.164 52.037 0.091 0.000 0.620 263 A CB -0.996 17.989 19.000 -0.025 0.000 0.822 263 A HN 0.176 nan 8.150 nan 0.000 0.443 264 Y N -0.044 120.276 120.300 0.034 0.000 2.181 264 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 264 Y C 2.951 178.881 175.900 0.051 0.000 1.146 264 Y CA 0.364 58.470 58.100 0.010 0.000 1.164 264 Y CB -1.102 37.362 38.460 0.007 0.000 0.982 264 Y HN 0.330 nan 8.280 nan 0.000 0.515 265 A N -0.730 122.231 122.820 0.234 0.000 1.873 265 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 265 A C 2.530 180.210 177.584 0.159 0.000 1.186 265 A CA 1.674 53.806 52.037 0.160 0.000 0.616 265 A CB -1.249 17.830 19.000 0.132 0.000 0.823 265 A HN 0.271 nan 8.150 nan 0.000 0.442 266 V N 0.423 120.453 119.914 0.194 0.000 2.427 266 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 266 V C 1.943 178.221 176.094 0.307 0.000 1.051 266 V CA 2.612 65.071 62.300 0.264 0.000 1.048 266 V CB -0.673 31.297 31.823 0.246 0.000 0.666 266 V HN 0.542 nan 8.190 nan 0.000 0.456 267 D N -0.082 120.462 120.400 0.239 0.000 2.097 267 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 267 D C 1.837 178.241 176.300 0.172 0.000 0.989 267 D CA 1.905 56.035 54.000 0.216 0.000 0.827 267 D CB -0.356 40.568 40.800 0.207 0.000 0.966 267 D HN 0.700 nan 8.370 nan 0.000 0.456 268 D N 0.599 121.079 120.400 0.132 0.000 2.097 268 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 268 D C 1.907 178.226 176.300 0.031 0.000 0.989 268 D CA 1.394 55.435 54.000 0.069 0.000 0.827 268 D CB 0.069 40.899 40.800 0.050 0.000 0.966 268 D HN 0.013 nan 8.370 nan 0.000 0.456 269 K N -1.186 119.221 120.400 0.012 0.000 2.074 269 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 269 K C 1.761 178.167 176.600 -0.323 0.000 1.048 269 K CA 1.386 57.575 56.287 -0.163 0.000 0.926 269 K CB -0.260 32.103 32.500 -0.229 0.000 0.713 269 K HN 0.232 nan 8.250 nan 0.000 0.444 270 F N 0.463 120.376 119.950 -0.062 0.000 2.473 270 F HA 0.025 4.553 4.527 0.000 0.000 0.294 270 F C 1.991 177.766 175.800 -0.041 0.000 1.103 270 F CA 0.196 58.145 58.000 -0.085 0.000 1.442 270 F CB -0.057 38.875 39.000 -0.114 0.000 1.097 270 F HN 0.014 nan 8.300 nan 0.000 0.547 271 L N 0.159 121.456 121.223 0.123 0.000 2.017 271 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 271 L C 1.569 178.458 176.870 0.033 0.000 1.073 271 L CA 1.397 56.281 54.840 0.074 0.000 0.745 271 L CB -0.202 41.892 42.059 0.060 0.000 0.894 271 L HN -0.014 nan 8.230 nan 0.000 0.432 275 R N 1.388 121.915 120.500 0.045 0.000 2.081 275 R HA 0.091 4.431 4.340 -0.000 0.000 0.235 275 R C 2.434 178.773 176.300 0.065 0.000 1.131 275 R CA 2.525 58.657 56.100 0.053 0.000 0.960 275 R CB -0.662 29.661 30.300 0.038 0.000 0.856 275 R HN 0.645 nan 8.270 nan 0.000 0.436 276 A N 0.420 123.272 122.820 0.053 0.000 1.933 276 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 276 A C 1.894 179.525 177.584 0.078 0.000 1.175 276 A CA 1.715 53.785 52.037 0.055 0.000 0.628 276 A CB -0.422 18.601 19.000 0.038 0.000 0.814 276 A HN 0.471 nan 8.150 nan 0.000 0.444 277 E N -0.491 119.762 120.200 0.088 0.000 2.072 277 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 277 E C 2.280 179.024 176.600 0.239 0.000 0.985 277 E CA 0.943 57.421 56.400 0.129 0.000 0.801 277 E CB -0.187 29.569 29.700 0.093 0.000 0.750 277 E HN 0.534 nan 8.360 nan 0.000 0.452 278 R N 0.757 121.387 120.500 0.217 0.000 2.127 278 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 278 R C 2.247 178.734 176.300 0.312 0.000 1.134 278 R CA 1.058 57.343 56.100 0.308 0.000 0.975 278 R CB -0.223 30.204 30.300 0.212 0.000 0.865 278 R HN 0.096 nan 8.270 nan 0.000 0.447 279 R N 0.567 121.181 120.500 0.190 0.000 2.241 279 R HA -0.090 4.250 4.340 -0.000 0.000 0.224 279 R C 1.514 177.890 176.300 0.126 0.000 1.101 279 R CA 0.719 56.900 56.100 0.134 0.000 0.995 279 R CB -0.013 30.335 30.300 0.079 0.000 0.870 279 R HN 0.257 nan 8.270 nan 0.000 0.463 280 E N 0.122 120.411 120.200 0.149 0.000 2.274 280 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 280 E C -0.089 176.463 176.600 -0.081 0.000 0.996 280 E CA 0.815 57.216 56.400 0.002 0.000 0.840 280 E CB -0.040 29.613 29.700 -0.078 0.000 0.772 280 E HN 0.372 nan 8.360 nan 0.000 0.491 281 Y N 1.219 121.583 120.300 0.106 0.000 2.425 281 Y HA 0.112 4.662 4.550 -0.000 0.000 0.347 281 Y C 1.425 177.360 175.900 0.058 0.000 0.976 281 Y CA -0.466 57.702 58.100 0.113 0.000 1.190 281 Y CB 0.842 39.429 38.460 0.212 0.000 1.136 281 Y HN -0.317 nan 8.280 nan 0.000 0.517 282 K N 0.853 121.323 120.400 0.117 0.000 2.432 282 K HA -0.055 4.265 4.320 -0.000 0.000 0.196 282 K C 1.699 178.344 176.600 0.076 0.000 1.038 282 K CA 0.908 57.238 56.287 0.071 0.000 0.986 282 K CB -0.332 32.187 32.500 0.032 0.000 0.782 282 K HN 0.762 nan 8.250 nan 0.000 0.485 283 T N -1.295 113.326 114.554 0.112 0.000 3.072 283 T HA 0.068 4.418 4.350 -0.000 0.000 0.266 283 T C 1.045 175.756 174.700 0.018 0.000 1.127 283 T CA 0.189 62.364 62.100 0.125 0.000 1.107 283 T CB -0.262 68.704 68.868 0.164 0.000 0.910 283 T HN -0.006 nan 8.240 nan 0.000 0.513 284 I N 2.223 122.795 120.570 0.003 0.000 2.301 284 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 284 I C 0.493 176.608 176.117 -0.004 0.000 1.046 284 I CA -0.940 60.328 61.300 -0.052 0.000 1.282 284 I CB 0.302 38.282 38.000 -0.034 0.000 1.409 284 I HN 0.261 nan 8.210 nan 0.000 0.484 285 H N 8.633 127.620 119.070 -0.138 0.000 3.094 285 H HA -0.012 4.544 4.556 -0.000 0.000 0.320 285 H C -1.634 173.658 175.328 -0.061 0.000 1.000 285 H CA -0.702 55.288 56.048 -0.096 0.000 1.413 285 H CB 0.996 30.677 29.762 -0.134 0.000 1.405 285 H HN 0.375 nan 8.280 nan 0.000 0.586 286 P HA -0.142 nan 4.420 nan 0.000 0.218 286 P C 1.148 178.550 177.300 0.171 0.000 1.146 286 P CA 1.817 64.989 63.100 0.121 0.000 0.813 286 P CB 0.153 31.878 31.700 0.042 0.000 0.778 287 G N -1.182 107.812 108.800 0.323 0.000 2.813 287 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.209 287 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.209 287 G C 1.499 176.371 174.900 -0.048 0.000 1.150 287 G CA 0.083 45.211 45.100 0.046 0.000 0.785 287 G HN 0.261 nan 8.290 nan 0.000 0.535 288 R N -0.769 119.717 120.500 -0.023 0.000 2.307 288 R HA 0.360 4.700 4.340 -0.000 0.000 0.200 288 R C 2.108 178.389 176.300 -0.032 0.000 0.893 288 R CA -0.337 55.724 56.100 -0.065 0.000 1.042 288 R CB 0.016 30.254 30.300 -0.103 0.000 1.059 288 R HN 0.281 nan 8.270 nan 0.000 0.530 289 I N 1.798 122.372 120.570 0.006 0.000 2.145 289 I HA -0.354 3.816 4.170 -0.000 0.000 0.244 289 I C 0.933 177.062 176.117 0.020 0.000 1.075 289 I CA 1.834 63.148 61.300 0.024 0.000 1.332 289 I CB -0.186 37.842 38.000 0.047 0.000 1.033 289 I HN 0.177 nan 8.210 nan 0.000 0.410 290 D N -0.331 120.075 120.400 0.009 0.000 2.264 290 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 290 D C 1.667 177.966 176.300 -0.002 0.000 0.966 290 D CA 1.156 55.160 54.000 0.006 0.000 0.864 290 D CB 0.017 40.817 40.800 -0.001 0.000 0.933 290 D HN 0.418 nan 8.370 nan 0.000 0.499 291 V N -1.904 118.000 119.914 -0.017 0.000 3.477 291 V HA 0.123 4.243 4.120 -0.000 0.000 0.297 291 V C 1.891 177.968 176.094 -0.029 0.000 1.433 291 V CA -0.057 62.228 62.300 -0.025 0.000 1.052 291 V CB -0.209 31.587 31.823 -0.045 0.000 0.895 291 V HN 0.141 nan 8.190 nan 0.000 0.438 292 V N -0.245 119.653 119.914 -0.026 0.000 2.469 292 V HA -0.013 4.107 4.120 -0.000 0.000 0.251 292 V C 2.549 178.646 176.094 0.005 0.000 1.064 292 V CA 2.438 64.717 62.300 -0.034 0.000 1.066 292 V CB -1.863 29.935 31.823 -0.041 0.000 0.667 292 V HN 0.481 nan 8.190 nan 0.000 0.461 293 G N 0.906 109.722 108.800 0.026 0.000 2.440 293 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 293 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 293 G C 1.559 176.478 174.900 0.031 0.000 1.154 293 G CA 0.945 46.069 45.100 0.040 0.000 0.767 293 G HN 0.746 nan 8.290 nan 0.000 0.552 294 G N 0.675 109.485 108.800 0.016 0.000 2.422 294 G HA2 0.082 4.042 3.960 -0.000 0.000 0.218 294 G HA3 0.082 4.042 3.960 -0.000 0.000 0.218 294 G C 1.755 176.661 174.900 0.009 0.000 1.146 294 G CA 1.356 46.464 45.100 0.013 0.000 0.769 294 G HN 0.595 nan 8.290 nan 0.000 0.547 295 G N 1.122 109.917 108.800 -0.009 0.000 2.402 295 G HA2 0.061 4.021 3.960 -0.000 0.000 0.216 295 G HA3 0.061 4.021 3.960 -0.000 0.000 0.216 295 G C 2.076 177.004 174.900 0.047 0.000 1.162 295 G CA 1.505 46.593 45.100 -0.020 0.000 0.777 295 G HN 0.615 nan 8.290 nan 0.000 0.539 296 A N 0.246 123.104 122.820 0.063 0.000 1.892 296 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 296 A C 2.627 180.286 177.584 0.126 0.000 1.188 296 A CA 2.105 54.216 52.037 0.125 0.000 0.631 296 A CB -0.794 18.274 19.000 0.113 0.000 0.822 296 A HN 0.286 nan 8.150 nan 0.000 0.447 297 V N -0.453 119.506 119.914 0.075 0.000 2.295 297 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 297 V C 2.583 178.712 176.094 0.057 0.000 1.049 297 V CA 2.017 64.346 62.300 0.048 0.000 1.024 297 V CB -0.842 30.992 31.823 0.020 0.000 0.648 297 V HN 0.384 nan 8.190 nan 0.000 0.447 298 V N -1.032 118.925 119.914 0.071 0.000 2.295 298 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 298 V C 2.070 178.262 176.094 0.164 0.000 1.049 298 V CA 2.435 64.783 62.300 0.081 0.000 1.024 298 V CB -0.733 31.125 31.823 0.058 0.000 0.648 298 V HN 0.748 nan 8.190 nan 0.000 0.447 299 W N 0.607 121.863 121.300 -0.073 0.000 2.355 299 W HA -0.233 4.427 4.660 0.000 0.000 0.309 299 W C 2.653 179.116 176.519 -0.093 0.000 1.206 299 W CA 1.494 58.771 57.345 -0.115 0.000 1.284 299 W CB -0.006 29.367 29.460 -0.145 0.000 1.145 299 W HN 0.279 nan 8.180 nan 0.000 0.502 300 S N 0.503 116.208 115.700 0.009 0.000 2.368 300 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 300 S C 1.661 176.239 174.600 -0.036 0.000 1.030 300 S CA 1.146 59.336 58.200 -0.017 0.000 0.999 300 S CB -0.338 62.920 63.200 0.096 0.000 0.844 300 S HN 0.199 nan 8.310 nan 0.000 0.459 301 R N 0.883 121.364 120.500 -0.031 0.000 2.075 301 R HA 0.068 4.408 4.340 -0.000 0.000 0.232 301 R C 2.279 178.552 176.300 -0.044 0.000 1.126 301 R CA 0.742 56.819 56.100 -0.039 0.000 0.963 301 R CB -1.419 28.862 30.300 -0.032 0.000 0.858 301 R HN 0.343 nan 8.270 nan 0.000 0.435 302 V N 1.730 121.617 119.914 -0.045 0.000 2.295 302 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 302 V C 2.546 178.585 176.094 -0.092 0.000 1.049 302 V CA 1.468 63.757 62.300 -0.019 0.000 1.024 302 V CB -0.503 31.369 31.823 0.081 0.000 0.648 302 V HN 0.168 nan 8.190 nan 0.000 0.447 303 L N 0.058 121.055 121.223 -0.376 0.000 1.989 303 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 303 L C 2.786 179.615 176.870 -0.068 0.000 1.071 303 L CA 1.860 56.382 54.840 -0.530 0.000 0.749 303 L CB -0.920 40.327 42.059 -1.353 0.000 0.890 303 L HN 0.372 nan 8.230 nan 0.000 0.431 304 A N -0.314 122.519 122.820 0.021 0.000 1.883 304 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 304 A C 2.375 180.070 177.584 0.185 0.000 1.186 304 A CA 1.514 53.681 52.037 0.216 0.000 0.624 304 A CB -0.447 18.618 19.000 0.108 0.000 0.822 304 A HN 0.269 nan 8.150 nan 0.000 0.444 305 R N -0.562 120.015 120.500 0.128 0.000 2.092 305 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 305 R C 2.130 178.636 176.300 0.344 0.000 1.119 305 R CA 1.352 57.561 56.100 0.181 0.000 0.970 305 R CB -1.165 29.160 30.300 0.041 0.000 0.864 305 R HN 0.455 nan 8.270 nan 0.000 0.440 306 V N 0.487 120.598 119.914 0.328 0.000 2.307 306 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 306 V C 2.538 178.748 176.094 0.193 0.000 1.045 306 V CA 1.997 64.469 62.300 0.287 0.000 1.024 306 V CB -0.634 31.339 31.823 0.250 0.000 0.651 306 V HN 0.348 nan 8.190 nan 0.000 0.449 307 S N -0.432 115.419 115.700 0.252 0.000 2.365 307 S HA -0.322 4.148 4.470 -0.000 0.000 0.225 307 S C 2.102 176.753 174.600 0.085 0.000 1.039 307 S CA 2.327 60.626 58.200 0.163 0.000 1.033 307 S CB -0.347 62.999 63.200 0.243 0.000 0.887 307 S HN 0.715 nan 8.310 nan 0.000 0.447 308 E N 0.271 120.547 120.200 0.127 0.000 2.058 308 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 308 E C 2.096 178.721 176.600 0.041 0.000 0.997 308 E CA 1.204 57.654 56.400 0.084 0.000 0.801 308 E CB -0.457 29.313 29.700 0.116 0.000 0.746 308 E HN 0.642 nan 8.360 nan 0.000 0.450 309 A N 0.725 123.584 122.820 0.065 0.000 2.015 309 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 309 A C 2.276 179.782 177.584 -0.129 0.000 1.163 309 A CA 1.459 53.475 52.037 -0.036 0.000 0.646 309 A CB -0.470 18.436 19.000 -0.156 0.000 0.806 309 A HN 0.410 nan 8.150 nan 0.000 0.448 310 A N -0.046 122.699 122.820 -0.125 0.000 1.929 310 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 310 A C 2.048 179.344 177.584 -0.480 0.000 1.176 310 A CA 2.082 53.950 52.037 -0.281 0.000 0.628 310 A CB -0.341 18.595 19.000 -0.106 0.000 0.816 310 A HN 0.420 nan 8.150 nan 0.000 0.444 311 K N 0.435 120.692 120.400 -0.238 0.000 2.026 311 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 311 K C 1.970 178.465 176.600 -0.175 0.000 1.048 311 K CA 1.767 57.941 56.287 -0.188 0.000 0.929 311 K CB -0.617 31.833 32.500 -0.083 0.000 0.713 311 K HN 0.298 nan 8.250 nan 0.000 0.439 312 A N 0.229 122.973 122.820 -0.127 0.000 2.019 312 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 312 A C 1.946 179.464 177.584 -0.110 0.000 1.164 312 A CA 2.083 54.067 52.037 -0.089 0.000 0.644 312 A CB -0.783 18.187 19.000 -0.050 0.000 0.805 312 A HN 0.597 nan 8.150 nan 0.000 0.449 313 D N -0.905 119.386 120.400 -0.182 0.000 2.106 313 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 313 D C 1.150 177.406 176.300 -0.074 0.000 0.977 313 D CA 1.521 55.442 54.000 -0.133 0.000 0.844 313 D CB -0.016 40.714 40.800 -0.116 0.000 1.002 313 D HN 0.723 nan 8.370 nan 0.000 0.461 314 H N -3.239 115.817 119.070 -0.022 0.000 2.665 314 H HA 0.524 5.080 4.556 0.000 0.000 0.248 314 H C 1.073 176.391 175.328 -0.016 0.000 1.175 314 H CA -0.036 56.000 56.048 -0.019 0.000 0.952 314 H CB 0.476 30.226 29.762 -0.021 0.000 1.883 314 H HN 0.164 nan 8.280 nan 0.000 0.623 315 G N 0.058 108.810 108.800 -0.080 0.000 2.189 315 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.267 315 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.267 315 G C 0.085 174.975 174.900 -0.017 0.000 0.975 315 G CA 0.502 45.584 45.100 -0.029 0.000 0.644 315 G HN 0.700 nan 8.290 nan 0.000 0.537 316 E N 0.102 120.284 120.200 -0.030 0.000 2.224 316 E HA 0.685 5.035 4.350 -0.000 0.000 0.265 316 E C 0.461 177.037 176.600 -0.040 0.000 0.878 316 E CA -0.244 56.167 56.400 0.018 0.000 0.759 316 E CB 1.251 31.031 29.700 0.132 0.000 1.164 316 E HN 0.691 nan 8.360 nan 0.000 0.414 317 A N 4.402 127.191 122.820 -0.051 0.000 2.346 317 A HA 0.465 4.785 4.320 -0.000 0.000 0.252 317 A C -0.192 177.327 177.584 -0.109 0.000 1.089 317 A CA -0.210 51.780 52.037 -0.079 0.000 0.797 317 A CB 0.368 19.319 19.000 -0.081 0.000 1.047 317 A HN 0.683 nan 8.150 nan 0.000 0.494 318 I N 0.339 120.792 120.570 -0.196 0.000 2.433 318 I HA 0.310 4.479 4.170 -0.000 0.000 0.292 318 I C -0.710 174.881 176.117 -0.877 0.000 1.001 318 I CA -0.372 60.744 61.300 -0.308 0.000 1.119 318 I CB 1.991 39.920 38.000 -0.117 0.000 1.289 318 I HN 0.806 nan 8.210 nan 0.000 0.438 319 D N 2.633 122.551 120.400 -0.803 0.000 2.673 319 D HA 0.159 4.799 4.640 -0.000 0.000 0.278 319 D C -0.202 175.771 176.300 -0.546 0.000 1.393 319 D CA -0.273 53.071 54.000 -1.094 0.000 0.805 319 D CB 0.456 40.977 40.800 -0.464 0.000 1.110 319 D HN 0.402 nan 8.370 nan 0.000 0.476 320 S N -0.734 114.804 115.700 -0.269 0.000 2.587 320 S HA 0.756 5.226 4.470 -0.000 0.000 0.269 320 S C -1.192 173.604 174.600 0.326 0.000 1.154 320 S CA -1.169 57.105 58.200 0.123 0.000 0.824 320 S CB 1.265 64.448 63.200 -0.029 0.000 1.118 320 S HN 0.336 nan 8.310 nan 0.000 0.462 321 F N -0.636 119.455 119.950 0.236 0.000 2.643 321 F HA 0.902 5.429 4.527 -0.000 0.000 0.314 321 F C -1.783 174.132 175.800 0.192 0.000 1.096 321 F CA -1.291 56.849 58.000 0.233 0.000 0.953 321 F CB 1.054 40.226 39.000 0.288 0.000 1.345 321 F HN 0.483 nan 8.300 nan 0.000 0.468 322 V N 2.374 122.516 119.914 0.379 0.000 2.417 322 V HA 0.768 4.888 4.120 -0.000 0.000 0.291 322 V C 0.260 176.601 176.094 0.412 0.000 1.024 322 V CA -0.630 61.795 62.300 0.209 0.000 0.861 322 V CB 0.948 32.838 31.823 0.111 0.000 0.985 322 V HN 1.174 nan 8.190 nan 0.000 0.436 323 A N 3.665 126.688 122.820 0.338 0.000 2.340 323 A HA 0.756 5.076 4.320 -0.000 0.000 0.268 323 A C 0.223 177.902 177.584 0.159 0.000 1.100 323 A CA -0.133 52.107 52.037 0.338 0.000 0.803 323 A CB 0.976 20.160 19.000 0.308 0.000 1.043 323 A HN 0.906 nan 8.150 nan 0.000 0.488 324 S N -0.329 115.424 115.700 0.088 0.000 2.547 324 S HA 0.390 4.860 4.470 -0.000 0.000 0.281 324 S C 0.313 174.870 174.600 -0.071 0.000 1.118 324 S CA -0.063 58.147 58.200 0.016 0.000 0.947 324 S CB 1.190 64.408 63.200 0.029 0.000 1.053 324 S HN 0.784 nan 8.310 nan 0.000 0.482 325 E N 2.175 122.244 120.200 -0.218 0.000 2.479 325 E HA 0.119 4.469 4.350 -0.000 0.000 0.193 325 E C -0.578 175.740 176.600 -0.471 0.000 1.049 325 E CA -0.038 56.171 56.400 -0.319 0.000 0.870 325 E CB -0.152 29.345 29.700 -0.339 0.000 0.944 325 E HN 0.724 nan 8.360 nan 0.000 0.492 326 H N -0.287 118.767 119.070 -0.027 0.000 2.511 326 H HA 0.589 5.145 4.556 0.000 0.000 0.328 326 H C 0.178 175.476 175.328 -0.051 0.000 1.044 326 H CA -0.365 55.655 56.048 -0.046 0.000 1.212 326 H CB 2.076 31.806 29.762 -0.052 0.000 1.428 326 H HN 0.208 nan 8.280 nan 0.000 0.483 327 G N 1.166 109.994 108.800 0.047 0.000 3.321 327 G HA2 0.060 4.020 3.960 -0.000 0.000 0.169 327 G HA3 0.060 4.020 3.960 -0.000 0.000 0.169 327 G C 0.367 175.274 174.900 0.012 0.000 1.153 327 G CA -0.455 44.653 45.100 0.013 0.000 1.007 327 G HN 0.492 nan 8.290 nan 0.000 0.668 328 L N 0.629 121.850 121.223 -0.002 0.000 1.990 328 L HA 0.089 4.429 4.340 -0.000 0.000 0.213 328 L C 2.612 179.474 176.870 -0.014 0.000 1.072 328 L CA 1.922 56.760 54.840 -0.003 0.000 0.755 328 L CB -0.630 41.420 42.059 -0.015 0.000 0.889 328 L HN 0.434 nan 8.230 nan 0.000 0.432 329 L N -0.762 120.442 121.223 -0.032 0.000 1.990 329 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 329 L C 2.270 179.125 176.870 -0.025 0.000 1.072 329 L CA 2.154 56.965 54.840 -0.047 0.000 0.755 329 L CB -0.666 41.352 42.059 -0.069 0.000 0.889 329 L HN 0.434 nan 8.230 nan 0.000 0.432 330 D N -0.503 119.895 120.400 -0.004 0.000 2.144 330 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 330 D C 1.918 178.216 176.300 -0.003 0.000 0.984 330 D CA 1.428 55.428 54.000 0.001 0.000 0.834 330 D CB -0.116 40.703 40.800 0.032 0.000 0.955 330 D HN 0.504 nan 8.370 nan 0.000 0.465 331 G N 0.789 109.594 108.800 0.008 0.000 2.422 331 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 331 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 331 G C 1.816 176.733 174.900 0.028 0.000 1.140 331 G CA 0.065 45.178 45.100 0.022 0.000 0.775 331 G HN 0.242 nan 8.290 nan 0.000 0.545 332 I N 0.734 121.314 120.570 0.016 0.000 2.202 332 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 332 I C 2.915 179.067 176.117 0.058 0.000 1.091 332 I CA 1.250 62.562 61.300 0.019 0.000 1.368 332 I CB -0.202 37.786 38.000 -0.019 0.000 1.058 332 I HN 0.177 nan 8.210 nan 0.000 0.410 333 V N 0.104 120.044 119.914 0.044 0.000 2.548 333 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 333 V C 2.177 178.307 176.094 0.060 0.000 1.055 333 V CA 1.356 63.701 62.300 0.076 0.000 1.065 333 V CB -0.392 31.446 31.823 0.025 0.000 0.681 333 V HN 0.333 nan 8.190 nan 0.000 0.462 334 L N 0.672 121.910 121.223 0.024 0.000 2.046 334 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 334 L C 2.539 179.431 176.870 0.036 0.000 1.077 334 L CA 2.431 57.275 54.840 0.006 0.000 0.747 334 L CB -0.645 41.407 42.059 -0.012 0.000 0.896 334 L HN 0.490 nan 8.230 nan 0.000 0.432 335 D N -1.225 119.215 120.400 0.066 0.000 2.117 335 D HA -0.268 4.372 4.640 -0.000 0.000 0.198 335 D C 2.094 178.480 176.300 0.143 0.000 0.982 335 D CA 0.981 55.033 54.000 0.087 0.000 0.828 335 D CB -0.020 40.830 40.800 0.084 0.000 0.967 335 D HN 0.240 nan 8.370 nan 0.000 0.464 336 Y N 0.795 121.097 120.300 0.003 0.000 2.163 336 Y HA 0.060 4.610 4.550 0.000 0.000 0.288 336 Y C 2.233 178.134 175.900 0.003 0.000 1.136 336 Y CA 1.848 59.952 58.100 0.006 0.000 1.147 336 Y CB -0.821 37.643 38.460 0.007 0.000 0.987 336 Y HN 0.035 nan 8.280 nan 0.000 0.509 337 G N 0.235 109.025 108.800 -0.016 0.000 2.459 337 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 337 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 337 G C 1.850 176.697 174.900 -0.088 0.000 1.183 337 G CA 0.954 45.981 45.100 -0.122 0.000 0.776 337 G HN 0.369 nan 8.290 nan 0.000 0.552 338 R N -0.157 120.327 120.500 -0.027 0.000 2.127 338 R HA -0.019 4.321 4.340 -0.000 0.000 0.238 338 R C 2.779 179.072 176.300 -0.012 0.000 1.134 338 R CA 1.187 57.279 56.100 -0.013 0.000 0.975 338 R CB -0.225 30.080 30.300 0.009 0.000 0.865 338 R HN 0.289 nan 8.270 nan 0.000 0.447 339 R N 0.238 120.739 120.500 0.001 0.000 2.093 339 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 339 R C 2.263 178.544 176.300 -0.032 0.000 1.101 339 R CA 0.798 56.907 56.100 0.014 0.000 0.979 339 R CB -0.121 30.229 30.300 0.083 0.000 0.877 339 R HN 0.205 nan 8.270 nan 0.000 0.441 340 L N 0.613 121.765 121.223 -0.118 0.000 2.141 340 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 340 L C 2.045 178.865 176.870 -0.083 0.000 1.094 340 L CA 1.052 55.806 54.840 -0.144 0.000 0.763 340 L CB -0.222 41.669 42.059 -0.280 0.000 0.908 340 L HN 0.234 nan 8.230 nan 0.000 0.437 341 L N -0.689 120.493 121.223 -0.069 0.000 2.313 341 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 341 L C 2.314 179.170 176.870 -0.023 0.000 1.119 341 L CA 0.568 55.383 54.840 -0.042 0.000 0.809 341 L CB -0.375 41.663 42.059 -0.036 0.000 0.933 341 L HN 0.168 nan 8.230 nan 0.000 0.449 342 A N -0.557 122.253 122.820 -0.017 0.000 2.308 342 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 342 A C 0.794 178.377 177.584 -0.002 0.000 1.216 342 A CA -0.207 51.827 52.037 -0.005 0.000 0.864 342 A CB -0.098 18.904 19.000 0.003 0.000 0.902 342 A HN 0.482 nan 8.150 nan 0.000 0.499 343 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 343 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 343 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 343 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 343 Q HN 0.000 nan 8.270 nan 0.000 0.481