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 2zvp_1_X DATA FIRST_RESID 5 DATA SEQUENCE LDVFRRELVD VEGIPLFWSI AEHWSQVESF EARPDDILIS TYPKSGTTWV DATA SEQUENCE SEILDLIYNN GDAEKCKRDA IYKRVPFMEL IIPGITNGVE MLNNMPSPRI DATA SEQUENCE VKTHLPVQLL PSSFWKNDCK IIYVARNAKD VVVSYYYFYQ MAKIHPEPGT DATA SEQUENCE WEEFLEKFMA GQVSFGPWYD HVKSWWEKRK EYRILYLFYE DMKENPKCEI DATA SEQUENCE QKILKFLEKD IPEEILNKIL YHSSFSVMKE NPSANYTTMM KEEMDHSVSP DATA SEQUENCE FMRKGISGDW KNQFTVAQYE KFEEDYVKKM EDSTLKFRS 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.907 176.870 0.062 0.000 1.165 5 L CA 0.000 54.884 54.840 0.073 0.000 0.813 5 L CB 0.000 42.072 42.059 0.021 0.000 0.961 6 D N 2.171 122.571 120.400 -0.000 0.000 2.563 6 D HA 0.374 5.012 4.640 -0.003 0.000 0.222 6 D C 0.476 176.696 176.300 -0.133 0.000 1.145 6 D CA 0.129 54.115 54.000 -0.023 0.000 1.001 6 D CB 0.959 41.741 40.800 -0.029 0.000 1.049 6 D HN 0.363 nan 8.370 nan 0.000 0.515 7 V N -0.279 119.453 119.914 -0.303 0.000 3.398 7 V HA 0.470 4.588 4.120 -0.003 0.000 0.298 7 V C 0.211 176.120 176.094 -0.310 0.000 1.496 7 V CA -0.391 61.749 62.300 -0.267 0.000 1.044 7 V CB -1.104 30.559 31.823 -0.267 0.000 0.880 7 V HN 0.009 nan 8.190 nan 0.000 0.443 8 F N 0.730 120.701 119.950 0.036 0.000 2.403 8 F HA 0.811 5.336 4.527 -0.003 0.000 0.326 8 F C 1.379 177.162 175.800 -0.030 0.000 1.081 8 F CA -1.088 56.904 58.000 -0.013 0.000 1.041 8 F CB 0.793 39.769 39.000 -0.041 0.000 1.234 8 F HN -0.149 nan 8.300 nan 0.000 0.503 9 R N 0.087 120.690 120.500 0.171 0.000 3.875 9 R HA -0.187 4.150 4.340 -0.003 0.000 0.321 9 R C -0.346 175.992 176.300 0.064 0.000 1.196 9 R CA 0.291 56.448 56.100 0.095 0.000 0.868 9 R CB -1.853 28.495 30.300 0.080 0.000 1.333 9 R HN 0.708 nan 8.270 nan 0.000 0.522 10 R N 1.270 121.802 120.500 0.053 0.000 2.637 10 R HA 0.173 4.511 4.340 -0.003 0.000 0.269 10 R C 0.644 177.003 176.300 0.097 0.000 1.089 10 R CA -0.666 55.440 56.100 0.010 0.000 1.177 10 R CB 0.587 30.804 30.300 -0.140 0.000 1.091 10 R HN -0.038 nan 8.270 nan 0.000 0.540 11 E N 1.665 121.907 120.200 0.069 0.000 2.398 11 E HA 0.036 4.384 4.350 -0.003 0.000 0.263 11 E C 0.252 176.945 176.600 0.155 0.000 1.046 11 E CA -0.037 56.426 56.400 0.105 0.000 0.908 11 E CB 0.508 30.246 29.700 0.064 0.000 0.963 11 E HN 0.296 nan 8.360 nan 0.000 0.431 12 L N 1.109 122.428 121.223 0.161 0.000 2.473 12 L HA 0.109 4.447 4.340 -0.003 0.000 0.268 12 L C 0.189 177.116 176.870 0.094 0.000 1.215 12 L CA -0.239 54.688 54.840 0.145 0.000 0.823 12 L CB 0.280 42.403 42.059 0.106 0.000 1.099 12 L HN 0.132 nan 8.230 nan 0.000 0.483 13 V N 0.729 120.682 119.914 0.064 0.000 2.540 13 V HA 0.161 4.279 4.120 -0.003 0.000 0.302 13 V C -0.177 175.893 176.094 -0.040 0.000 1.035 13 V CA -0.816 61.504 62.300 0.033 0.000 0.873 13 V CB 1.778 33.646 31.823 0.076 0.000 0.992 13 V HN 0.721 nan 8.190 nan 0.000 0.428 14 D N 3.217 123.590 120.400 -0.044 0.000 2.425 14 D HA 0.175 4.813 4.640 -0.003 0.000 0.247 14 D C -0.943 175.265 176.300 -0.153 0.000 1.147 14 D CA 0.289 54.239 54.000 -0.084 0.000 0.879 14 D CB 1.484 42.253 40.800 -0.053 0.000 1.179 14 D HN 0.284 nan 8.370 nan 0.000 0.456 15 V N 4.586 124.351 119.914 -0.247 0.000 2.409 15 V HA 0.099 4.217 4.120 -0.003 0.000 0.290 15 V C 0.175 176.065 176.094 -0.341 0.000 1.017 15 V CA -0.622 61.419 62.300 -0.432 0.000 0.841 15 V CB 1.249 32.578 31.823 -0.822 0.000 1.003 15 V HN 0.752 nan 8.190 nan 0.000 0.426 16 E N 3.718 123.787 120.200 -0.217 0.000 2.328 16 E HA -0.299 4.049 4.350 -0.003 0.000 0.233 16 E C 1.263 177.830 176.600 -0.055 0.000 1.219 16 E CA 0.693 57.038 56.400 -0.091 0.000 0.717 16 E CB -1.135 28.544 29.700 -0.035 0.000 1.210 16 E HN 1.475 nan 8.360 nan 0.000 0.381 17 G N -0.904 107.862 108.800 -0.058 0.000 2.195 17 G HA2 -0.270 3.687 3.960 -0.003 0.000 0.246 17 G HA3 -0.270 3.687 3.960 -0.003 0.000 0.246 17 G C 0.164 175.054 174.900 -0.018 0.000 0.984 17 G CA 0.192 45.277 45.100 -0.025 0.000 0.633 17 G HN 0.305 nan 8.290 nan 0.000 0.525 18 I N 1.513 122.053 120.570 -0.050 0.000 2.433 18 I HA 0.395 4.563 4.170 -0.003 0.000 0.292 18 I C -2.440 173.627 176.117 -0.083 0.000 1.001 18 I CA -3.103 58.182 61.300 -0.025 0.000 1.119 18 I CB 1.566 39.571 38.000 0.007 0.000 1.289 18 I HN -0.191 nan 8.210 nan 0.000 0.438 19 P HA 0.380 nan 4.420 nan 0.000 0.276 19 P C -0.714 176.458 177.300 -0.213 0.000 1.264 19 P CA 0.031 63.084 63.100 -0.078 0.000 0.769 19 P CB 0.608 32.308 31.700 -0.000 0.000 0.840 20 L N 3.126 124.189 121.223 -0.266 0.000 2.309 20 L HA 0.522 4.860 4.340 -0.003 0.000 0.261 20 L C 0.283 176.999 176.870 -0.257 0.000 1.021 20 L CA -1.324 53.233 54.840 -0.473 0.000 0.823 20 L CB 0.873 42.665 42.059 -0.445 0.000 1.366 20 L HN 0.143 nan 8.230 nan 0.000 0.423 21 F N 1.135 120.950 119.950 -0.225 0.000 2.629 21 F HA -0.098 4.427 4.527 -0.004 0.000 0.369 21 F C 1.387 177.109 175.800 -0.131 0.000 1.125 21 F CA -0.432 57.474 58.000 -0.156 0.000 1.330 21 F CB 0.014 38.861 39.000 -0.256 0.000 1.071 21 F HN 0.634 nan 8.300 nan 0.000 0.595 22 W N 1.117 122.497 121.300 0.133 0.000 2.325 22 W HA -0.232 4.426 4.660 -0.003 0.000 0.299 22 W C 1.409 177.973 176.519 0.076 0.000 1.215 22 W CA 1.734 59.114 57.345 0.059 0.000 1.244 22 W CB -1.740 27.734 29.460 0.024 0.000 1.140 22 W HN 0.528 nan 8.180 nan 0.000 0.523 23 S N 0.686 115.788 115.700 -0.996 0.000 2.470 23 S HA -0.042 4.426 4.470 -0.003 0.000 0.225 23 S C 1.893 176.353 174.600 -0.233 0.000 1.006 23 S CA 0.932 58.566 58.200 -0.944 0.000 0.934 23 S CB -0.861 61.447 63.200 -1.486 0.000 0.778 23 S HN 0.313 nan 8.310 nan 0.000 0.517 24 I N 2.345 122.834 120.570 -0.134 0.000 2.202 24 I HA -0.117 4.051 4.170 -0.003 0.000 0.242 24 I C 3.090 179.315 176.117 0.179 0.000 1.091 24 I CA 1.137 62.477 61.300 0.066 0.000 1.368 24 I CB -0.721 37.317 38.000 0.063 0.000 1.058 24 I HN 0.395 nan 8.210 nan 0.000 0.410 25 A N 0.599 123.460 122.820 0.069 0.000 1.908 25 A HA -0.297 4.021 4.320 -0.003 0.000 0.218 25 A C 2.305 179.971 177.584 0.138 0.000 1.181 25 A CA 2.158 54.235 52.037 0.066 0.000 0.627 25 A CB -0.760 18.246 19.000 0.010 0.000 0.818 25 A HN 0.548 nan 8.150 nan 0.000 0.445 26 E N -1.078 119.183 120.200 0.102 0.000 2.204 26 E HA -0.229 4.119 4.350 -0.003 0.000 0.195 26 E C 0.706 177.238 176.600 -0.114 0.000 0.990 26 E CA 1.290 57.702 56.400 0.020 0.000 0.821 26 E CB -0.127 29.591 29.700 0.032 0.000 0.750 26 E HN 0.814 nan 8.360 nan 0.000 0.477 27 H N -1.265 117.863 119.070 0.096 0.000 2.469 27 H HA 0.108 4.662 4.556 -0.004 0.000 0.286 27 H C 0.433 175.853 175.328 0.154 0.000 1.106 27 H CA -0.390 55.709 56.048 0.087 0.000 1.055 27 H CB -0.095 29.677 29.762 0.016 0.000 1.618 27 H HN 0.288 nan 8.280 nan 0.000 0.559 28 W N 0.799 122.142 121.300 0.070 0.000 2.363 28 W HA -0.196 4.463 4.660 -0.002 0.000 0.296 28 W C 1.093 177.660 176.519 0.079 0.000 1.212 28 W CA 1.341 58.729 57.345 0.071 0.000 1.260 28 W CB 0.142 29.634 29.460 0.054 0.000 1.131 28 W HN 0.175 nan 8.180 nan 0.000 0.530 29 S N 0.771 116.492 115.700 0.035 0.000 2.400 29 S HA -0.267 4.201 4.470 -0.003 0.000 0.232 29 S C 1.496 176.033 174.600 -0.105 0.000 1.025 29 S CA 1.787 59.947 58.200 -0.065 0.000 0.993 29 S CB -0.357 62.855 63.200 0.020 0.000 0.808 29 S HN 0.445 nan 8.310 nan 0.000 0.478 30 Q N 0.187 119.966 119.800 -0.035 0.000 2.172 30 Q HA 0.018 4.356 4.340 -0.003 0.000 0.200 30 Q C 2.159 178.129 176.000 -0.051 0.000 0.964 30 Q CA 0.922 56.721 55.803 -0.006 0.000 0.855 30 Q CB -0.157 28.625 28.738 0.072 0.000 0.918 30 Q HN 0.366 nan 8.270 nan 0.000 0.444 31 V N 0.938 120.741 119.914 -0.186 0.000 2.323 31 V HA -0.213 3.905 4.120 -0.003 0.000 0.244 31 V C 1.858 177.734 176.094 -0.364 0.000 1.041 31 V CA 1.760 63.888 62.300 -0.286 0.000 1.025 31 V CB -0.437 31.113 31.823 -0.454 0.000 0.656 31 V HN 0.321 nan 8.190 nan 0.000 0.451 32 E N 0.996 120.812 120.200 -0.641 0.000 2.118 32 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 32 E C 2.047 178.551 176.600 -0.160 0.000 0.992 32 E CA 1.724 57.859 56.400 -0.441 0.000 0.804 32 E CB -0.189 29.247 29.700 -0.439 0.000 0.741 32 E HN 0.724 nan 8.360 nan 0.000 0.458 33 S N 0.084 115.713 115.700 -0.119 0.000 2.634 33 S HA 0.021 4.489 4.470 -0.003 0.000 0.221 33 S C 0.338 174.908 174.600 -0.051 0.000 0.952 33 S CA -0.649 57.510 58.200 -0.068 0.000 0.930 33 S CB -0.376 62.788 63.200 -0.060 0.000 0.780 33 S HN 0.162 nan 8.310 nan 0.000 0.498 34 F N 3.578 123.439 119.950 -0.149 0.000 2.623 34 F HA 0.151 4.677 4.527 -0.002 0.000 0.383 34 F C 0.613 176.288 175.800 -0.208 0.000 1.077 34 F CA -0.356 57.557 58.000 -0.144 0.000 1.268 34 F CB 0.349 39.288 39.000 -0.102 0.000 1.053 34 F HN 0.259 nan 8.300 nan 0.000 0.571 35 E N 5.759 125.286 120.200 -1.121 0.000 2.044 35 E HA 0.491 4.839 4.350 -0.003 0.000 0.282 35 E C -0.679 175.229 176.600 -1.155 0.000 1.031 35 E CA -0.689 55.188 56.400 -0.872 0.000 0.824 35 E CB 0.610 29.977 29.700 -0.554 0.000 1.076 35 E HN 0.806 nan 8.360 nan 0.000 0.395 36 A N 4.901 127.236 122.820 -0.809 0.000 2.259 36 A HA 0.559 4.877 4.320 -0.003 0.000 0.278 36 A C -0.120 177.261 177.584 -0.337 0.000 1.107 36 A CA -0.380 51.283 52.037 -0.623 0.000 0.828 36 A CB 0.676 19.128 19.000 -0.914 0.000 1.111 36 A HN 0.746 nan 8.150 nan 0.000 0.498 37 R N -0.153 120.246 120.500 -0.168 0.000 2.807 37 R HA 0.386 4.724 4.340 -0.003 0.000 0.276 37 R C -2.277 174.014 176.300 -0.015 0.000 0.979 37 R CA -1.773 54.277 56.100 -0.083 0.000 0.928 37 R CB 1.468 31.740 30.300 -0.046 0.000 1.191 37 R HN 0.365 nan 8.270 nan 0.000 0.471 38 P HA -0.190 nan 4.420 nan 0.000 0.218 38 P C 0.309 177.641 177.300 0.052 0.000 1.148 38 P CA 1.366 64.485 63.100 0.031 0.000 0.822 38 P CB 0.175 31.887 31.700 0.019 0.000 0.784 39 D N -2.511 117.916 120.400 0.046 0.000 2.340 39 D HA -0.002 4.636 4.640 -0.003 0.000 0.217 39 D C -0.131 176.234 176.300 0.108 0.000 1.081 39 D CA -0.078 53.957 54.000 0.060 0.000 0.842 39 D CB -0.848 39.970 40.800 0.031 0.000 0.934 39 D HN 0.023 nan 8.370 nan 0.000 0.511 40 D N 0.939 121.416 120.400 0.128 0.000 2.455 40 D HA 0.054 4.692 4.640 -0.003 0.000 0.241 40 D C 0.318 176.738 176.300 0.201 0.000 1.138 40 D CA 0.150 54.263 54.000 0.187 0.000 0.877 40 D CB 1.049 42.000 40.800 0.251 0.000 1.187 40 D HN 0.110 nan 8.370 nan 0.000 0.451 41 I N 3.022 123.707 120.570 0.192 0.000 2.339 41 I HA 0.171 4.339 4.170 -0.003 0.000 0.290 41 I C -0.018 176.161 176.117 0.102 0.000 0.994 41 I CA -0.832 60.566 61.300 0.163 0.000 1.191 41 I CB 0.991 39.090 38.000 0.165 0.000 1.343 41 I HN 0.169 nan 8.210 nan 0.000 0.458 42 L N 8.420 129.687 121.223 0.073 0.000 2.275 42 L HA 0.518 4.856 4.340 -0.003 0.000 0.288 42 L C -0.407 176.393 176.870 -0.118 0.000 1.046 42 L CA 0.088 54.884 54.840 -0.073 0.000 0.805 42 L CB 0.698 42.611 42.059 -0.244 0.000 1.193 42 L HN 0.359 nan 8.230 nan 0.000 0.426 43 I N 4.434 124.899 120.570 -0.175 0.000 2.312 43 I HA 0.312 4.480 4.170 -0.003 0.000 0.290 43 I C -0.000 175.916 176.117 -0.335 0.000 1.008 43 I CA -0.126 61.036 61.300 -0.229 0.000 1.226 43 I CB 1.379 39.258 38.000 -0.202 0.000 1.371 43 I HN 0.636 nan 8.210 nan 0.000 0.468 44 S N 5.067 120.511 115.700 -0.427 0.000 2.519 44 S HA 0.773 5.241 4.470 -0.003 0.000 0.309 44 S C -0.459 173.719 174.600 -0.704 0.000 1.100 44 S CA -0.375 57.503 58.200 -0.538 0.000 1.059 44 S CB 1.094 63.812 63.200 -0.803 0.000 1.008 44 S HN 0.735 nan 8.310 nan 0.000 0.478 45 T N 2.222 116.479 114.554 -0.495 0.000 2.894 45 T HA 0.454 4.802 4.350 -0.003 0.000 0.309 45 T C -1.080 173.456 174.700 -0.274 0.000 1.208 45 T CA -0.655 61.109 62.100 -0.561 0.000 1.016 45 T CB 0.729 69.383 68.868 -0.357 0.000 1.192 45 T HN 0.562 nan 8.240 nan 0.000 0.491 46 Y N 2.962 122.924 120.300 -0.563 0.000 2.497 46 Y HA 0.390 4.938 4.550 -0.003 0.000 0.334 46 Y C -2.327 173.236 175.900 -0.562 0.000 1.199 46 Y CA -1.345 56.324 58.100 -0.718 0.000 1.425 46 Y CB 0.558 38.723 38.460 -0.492 0.000 1.291 46 Y HN 0.481 nan 8.280 nan 0.000 0.562 47 P HA -0.094 nan 4.420 nan 0.000 0.264 47 P C -0.827 176.082 177.300 -0.652 0.000 1.179 47 P CA 0.831 63.203 63.100 -1.214 0.000 0.763 47 P CB 0.344 31.218 31.700 -1.377 0.000 0.806 48 K N -0.250 119.839 120.400 -0.518 0.000 3.379 48 K HA -0.105 4.213 4.320 -0.003 0.000 0.300 48 K C 0.367 176.852 176.600 -0.192 0.000 1.302 48 K CA 0.777 56.841 56.287 -0.372 0.000 0.877 48 K CB -2.910 29.377 32.500 -0.355 0.000 1.343 48 K HN 0.421 nan 8.250 nan 0.000 0.488 49 S N -0.717 114.916 115.700 -0.112 0.000 2.539 49 S HA 0.375 4.843 4.470 -0.003 0.000 0.221 49 S C 1.142 175.835 174.600 0.155 0.000 0.987 49 S CA 0.346 58.541 58.200 -0.009 0.000 0.929 49 S CB 1.165 64.363 63.200 -0.003 0.000 0.832 49 S HN 0.756 nan 8.310 nan 0.000 0.492 50 G N 1.253 110.177 108.800 0.206 0.000 2.147 50 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.128 50 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.128 50 G C 0.598 175.625 174.900 0.212 0.000 1.026 50 G CA 0.181 45.531 45.100 0.416 0.000 0.693 50 G HN 0.366 nan 8.290 nan 0.000 0.499 51 T N 0.609 115.222 114.554 0.100 0.000 2.684 51 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 51 T C 2.522 177.283 174.700 0.101 0.000 1.036 51 T CA 2.341 64.454 62.100 0.021 0.000 1.148 51 T CB -0.434 68.421 68.868 -0.022 0.000 0.863 51 T HN 0.389 nan 8.240 nan 0.000 0.436 52 T N 0.663 115.354 114.554 0.228 0.000 2.777 52 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 52 T C 1.493 176.363 174.700 0.284 0.000 1.040 52 T CA 0.915 63.170 62.100 0.257 0.000 1.141 52 T CB -0.378 68.722 68.868 0.387 0.000 0.868 52 T HN 0.422 nan 8.240 nan 0.000 0.444 53 W N 1.778 123.148 121.300 0.116 0.000 2.333 53 W HA -0.124 4.534 4.660 -0.003 0.000 0.316 53 W C 2.361 178.892 176.519 0.019 0.000 1.215 53 W CA 0.350 57.741 57.345 0.076 0.000 1.278 53 W CB -1.146 28.365 29.460 0.084 0.000 1.154 53 W HN 0.085 nan 8.180 nan 0.000 0.486 54 V N 0.484 120.470 119.914 0.120 0.000 2.548 54 V HA -0.212 3.906 4.120 -0.003 0.000 0.249 54 V C 2.404 178.477 176.094 -0.035 0.000 1.055 54 V CA 2.443 64.698 62.300 -0.075 0.000 1.065 54 V CB -0.642 31.082 31.823 -0.166 0.000 0.681 54 V HN 0.125 nan 8.190 nan 0.000 0.462 55 S N -0.103 115.595 115.700 -0.003 0.000 2.368 55 S HA -0.220 4.248 4.470 -0.003 0.000 0.225 55 S C 1.857 176.440 174.600 -0.028 0.000 1.030 55 S CA 1.764 59.940 58.200 -0.040 0.000 0.999 55 S CB -0.270 62.913 63.200 -0.029 0.000 0.844 55 S HN 0.753 nan 8.310 nan 0.000 0.459 56 E N 1.438 121.662 120.200 0.040 0.000 2.077 56 E HA -0.060 4.288 4.350 -0.003 0.000 0.193 56 E C 1.798 178.428 176.600 0.049 0.000 0.989 56 E CA 0.999 57.426 56.400 0.046 0.000 0.800 56 E CB -0.382 29.378 29.700 0.100 0.000 0.746 56 E HN 0.512 nan 8.360 nan 0.000 0.452 57 I N 0.178 120.790 120.570 0.070 0.000 2.163 57 I HA -0.308 3.860 4.170 -0.003 0.000 0.243 57 I C 2.318 178.440 176.117 0.007 0.000 1.085 57 I CA 1.077 62.405 61.300 0.047 0.000 1.347 57 I CB -0.268 37.731 38.000 -0.002 0.000 1.044 57 I HN 0.192 nan 8.210 nan 0.000 0.408 58 L N 0.080 121.271 121.223 -0.054 0.000 2.046 58 L HA -0.250 4.088 4.340 -0.003 0.000 0.208 58 L C 2.199 178.948 176.870 -0.202 0.000 1.077 58 L CA 1.515 56.274 54.840 -0.135 0.000 0.747 58 L CB -0.532 41.388 42.059 -0.233 0.000 0.896 58 L HN 0.266 nan 8.230 nan 0.000 0.432 59 D N -0.072 120.231 120.400 -0.161 0.000 2.144 59 D HA -0.159 4.479 4.640 -0.003 0.000 0.200 59 D C 2.298 178.602 176.300 0.006 0.000 0.978 59 D CA 0.965 54.898 54.000 -0.112 0.000 0.833 59 D CB 0.075 40.822 40.800 -0.088 0.000 0.961 59 D HN 0.154 nan 8.370 nan 0.000 0.470 60 L N -0.009 121.226 121.223 0.020 0.000 2.046 60 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 60 L C 2.482 179.406 176.870 0.090 0.000 1.077 60 L CA 0.747 55.617 54.840 0.049 0.000 0.747 60 L CB -0.308 41.790 42.059 0.065 0.000 0.896 60 L HN 0.147 nan 8.230 nan 0.000 0.432 61 I N -1.530 119.112 120.570 0.120 0.000 2.163 61 I HA -0.345 3.822 4.170 -0.003 0.000 0.243 61 I C 2.360 178.625 176.117 0.247 0.000 1.085 61 I CA 1.411 62.816 61.300 0.174 0.000 1.347 61 I CB -0.384 37.739 38.000 0.206 0.000 1.044 61 I HN 0.177 nan 8.210 nan 0.000 0.408 62 Y N 0.753 121.062 120.300 0.015 0.000 2.333 62 Y HA -0.147 4.402 4.550 -0.003 0.000 0.290 62 Y C 1.922 177.823 175.900 0.002 0.000 1.144 62 Y CA 0.910 59.016 58.100 0.009 0.000 1.228 62 Y CB -0.629 37.836 38.460 0.009 0.000 0.985 62 Y HN 0.282 nan 8.280 nan 0.000 0.542 63 N N -0.017 118.775 118.700 0.154 0.000 2.238 63 N HA 0.019 4.757 4.740 -0.003 0.000 0.222 63 N C -0.547 174.987 175.510 0.040 0.000 1.133 63 N CA 0.131 53.223 53.050 0.070 0.000 0.854 63 N CB -0.292 38.221 38.487 0.043 0.000 1.041 63 N HN 0.342 nan 8.380 nan 0.000 0.510 64 N N 0.329 119.060 118.700 0.052 0.000 2.721 64 N HA -0.240 4.498 4.740 -0.003 0.000 0.249 64 N C 0.751 176.279 175.510 0.031 0.000 1.072 64 N CA 0.476 53.549 53.050 0.038 0.000 0.710 64 N CB -1.153 37.347 38.487 0.021 0.000 0.993 64 N HN 0.446 nan 8.380 nan 0.000 0.547 65 G N -0.468 108.351 108.800 0.033 0.000 2.162 65 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.260 65 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.260 65 G C -0.278 174.582 174.900 -0.066 0.000 0.976 65 G CA 0.249 45.359 45.100 0.017 0.000 0.655 65 G HN 0.637 nan 8.290 nan 0.000 0.533 66 D N 0.816 121.182 120.400 -0.057 0.000 2.359 66 D HA 0.542 5.180 4.640 -0.003 0.000 0.250 66 D C 1.605 177.820 176.300 -0.142 0.000 1.264 66 D CA 0.566 54.515 54.000 -0.085 0.000 0.911 66 D CB 0.659 41.434 40.800 -0.041 0.000 1.056 66 D HN 0.379 nan 8.370 nan 0.000 0.499 67 A N 4.890 127.557 122.820 -0.255 0.000 1.933 67 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 67 A C 1.950 179.459 177.584 -0.126 0.000 1.175 67 A CA 0.995 52.859 52.037 -0.288 0.000 0.628 67 A CB -0.133 18.612 19.000 -0.426 0.000 0.814 67 A HN 0.537 nan 8.150 nan 0.000 0.444 68 E N 0.240 120.388 120.200 -0.087 0.000 2.072 68 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 68 E C 1.969 178.539 176.600 -0.050 0.000 0.985 68 E CA 1.208 57.577 56.400 -0.053 0.000 0.801 68 E CB -0.293 29.385 29.700 -0.037 0.000 0.750 68 E HN 0.656 nan 8.360 nan 0.000 0.452 69 K N -0.080 120.291 120.400 -0.048 0.000 2.097 69 K HA -0.084 4.234 4.320 -0.003 0.000 0.206 69 K C 2.141 178.716 176.600 -0.042 0.000 1.049 69 K CA 1.216 57.481 56.287 -0.036 0.000 0.933 69 K CB -0.137 32.349 32.500 -0.023 0.000 0.717 69 K HN 0.131 nan 8.250 nan 0.000 0.442 70 C N 1.002 120.269 119.300 -0.054 0.000 2.491 70 C HA 0.037 4.495 4.460 -0.003 0.000 0.277 70 C C 1.476 176.424 174.990 -0.070 0.000 1.455 70 C CA 0.340 59.323 59.018 -0.058 0.000 1.758 70 C CB -0.735 26.971 27.740 -0.057 0.000 1.745 70 C HN 0.327 nan 8.230 nan 0.000 0.558 71 K N 0.828 121.187 120.400 -0.067 0.000 2.397 71 K HA 0.047 4.365 4.320 -0.003 0.000 0.202 71 K C 1.940 178.496 176.600 -0.073 0.000 1.022 71 K CA -0.201 56.043 56.287 -0.073 0.000 1.141 71 K CB 0.040 32.506 32.500 -0.058 0.000 0.857 71 K HN 0.588 nan 8.250 nan 0.000 0.514 72 R N 0.230 120.689 120.500 -0.068 0.000 2.152 72 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 72 R C 0.271 176.523 176.300 -0.081 0.000 1.117 72 R CA 1.208 57.271 56.100 -0.061 0.000 0.981 72 R CB -0.071 30.201 30.300 -0.047 0.000 0.870 72 R HN -0.021 nan 8.270 nan 0.000 0.451 73 D N -1.423 118.908 120.400 -0.115 0.000 2.692 73 D HA 0.389 5.027 4.640 -0.003 0.000 0.290 73 D C -1.510 174.641 176.300 -0.248 0.000 1.281 73 D CA -0.251 53.651 54.000 -0.163 0.000 0.804 73 D CB 1.597 42.306 40.800 -0.151 0.000 1.331 73 D HN 0.154 nan 8.370 nan 0.000 0.432 74 A N 0.818 123.403 122.820 -0.392 0.000 2.466 74 A HA 0.184 4.502 4.320 -0.003 0.000 0.238 74 A C 1.504 178.728 177.584 -0.600 0.000 1.074 74 A CA -0.096 51.574 52.037 -0.612 0.000 0.774 74 A CB 0.134 18.450 19.000 -1.139 0.000 1.015 74 A HN 0.586 nan 8.150 nan 0.000 0.498 75 I N 1.119 121.383 120.570 -0.511 0.000 2.248 75 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 75 I C 1.917 177.887 176.117 -0.245 0.000 1.107 75 I CA 2.226 63.335 61.300 -0.319 0.000 1.373 75 I CB -0.546 37.307 38.000 -0.246 0.000 1.055 75 I HN 0.782 nan 8.210 nan 0.000 0.418 76 Y N -0.959 119.214 120.300 -0.211 0.000 2.616 76 Y HA 0.133 4.681 4.550 -0.003 0.000 0.296 76 Y C 1.833 177.727 175.900 -0.010 0.000 1.154 76 Y CA 0.393 58.458 58.100 -0.058 0.000 1.325 76 Y CB -0.903 37.560 38.460 0.006 0.000 1.007 76 Y HN -0.030 nan 8.280 nan 0.000 0.542 77 K N 0.804 121.067 120.400 -0.228 0.000 2.313 77 K HA 0.172 4.490 4.320 -0.003 0.000 0.197 77 K C 1.910 178.462 176.600 -0.079 0.000 1.061 77 K CA 0.380 56.603 56.287 -0.107 0.000 0.980 77 K CB -0.039 32.355 32.500 -0.177 0.000 0.888 77 K HN 0.366 nan 8.250 nan 0.000 0.502 78 R N 0.663 121.087 120.500 -0.126 0.000 2.092 78 R HA 0.021 4.359 4.340 -0.003 0.000 0.231 78 R C 0.426 176.695 176.300 -0.052 0.000 1.119 78 R CA 0.760 56.809 56.100 -0.085 0.000 0.970 78 R CB 0.223 30.459 30.300 -0.108 0.000 0.864 78 R HN -0.151 nan 8.270 nan 0.000 0.440 79 V N 2.761 122.648 119.914 -0.045 0.000 2.315 79 V HA 0.236 4.354 4.120 -0.003 0.000 0.265 79 V C -2.460 173.651 176.094 0.027 0.000 1.019 79 V CA -1.928 60.356 62.300 -0.027 0.000 0.824 79 V CB 1.282 33.070 31.823 -0.059 0.000 1.072 79 V HN -0.013 nan 8.190 nan 0.000 0.448 80 P HA 0.064 nan 4.420 nan 0.000 0.268 80 P C -0.441 176.947 177.300 0.147 0.000 1.205 80 P CA -0.163 63.003 63.100 0.111 0.000 0.771 80 P CB 0.359 32.109 31.700 0.083 0.000 0.858 81 F N 5.033 124.993 119.950 0.017 0.000 2.464 81 F HA 0.118 4.642 4.527 -0.004 0.000 0.353 81 F C 1.365 177.146 175.800 -0.032 0.000 1.191 81 F CA -0.823 57.168 58.000 -0.015 0.000 1.147 81 F CB -0.197 38.846 39.000 0.071 0.000 1.294 81 F HN 0.322 nan 8.300 nan 0.000 0.583 82 M N 3.956 123.670 119.600 0.190 0.000 2.110 82 M HA -0.218 4.260 4.480 -0.003 0.000 0.257 82 M C 1.914 178.177 176.300 -0.061 0.000 1.071 82 M CA 2.330 57.592 55.300 -0.062 0.000 1.096 82 M CB -0.482 31.979 32.600 -0.231 0.000 1.300 82 M HN 0.660 nan 8.290 nan 0.000 0.411 83 E N 0.218 120.444 120.200 0.044 0.000 2.482 83 E HA -0.088 4.260 4.350 -0.003 0.000 0.196 83 E C 0.574 177.112 176.600 -0.103 0.000 1.047 83 E CA 0.081 56.510 56.400 0.048 0.000 0.869 83 E CB -0.762 29.110 29.700 0.287 0.000 0.836 83 E HN 0.442 nan 8.360 nan 0.000 0.520 84 L N 2.148 123.120 121.223 -0.419 0.000 2.407 84 L HA 0.279 4.617 4.340 -0.003 0.000 0.282 84 L C -0.656 176.044 176.870 -0.284 0.000 1.110 84 L CA 0.065 54.584 54.840 -0.536 0.000 0.863 84 L CB 0.064 41.456 42.059 -1.113 0.000 1.207 84 L HN -0.003 nan 8.230 nan 0.000 0.454 85 I N 6.547 126.975 120.570 -0.235 0.000 2.447 85 I HA 0.425 4.593 4.170 -0.003 0.000 0.287 85 I C -0.707 175.204 176.117 -0.343 0.000 1.023 85 I CA -0.367 60.766 61.300 -0.280 0.000 1.083 85 I CB 1.607 39.409 38.000 -0.330 0.000 1.245 85 I HN 0.428 nan 8.210 nan 0.000 0.434 86 I N 7.752 128.129 120.570 -0.322 0.000 2.478 86 I HA 0.352 4.520 4.170 -0.003 0.000 0.287 86 I C -2.417 173.555 176.117 -0.242 0.000 1.042 86 I CA -2.049 59.041 61.300 -0.348 0.000 1.067 86 I CB 2.375 40.195 38.000 -0.300 0.000 1.233 86 I HN 0.255 nan 8.210 nan 0.000 0.431 87 P HA 0.071 nan 4.420 nan 0.000 0.267 87 P C 0.886 178.162 177.300 -0.041 0.000 1.205 87 P CA 0.669 63.730 63.100 -0.065 0.000 0.765 87 P CB 0.844 32.584 31.700 0.067 0.000 0.828 88 G N 2.605 111.388 108.800 -0.029 0.000 2.184 88 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.264 88 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.264 88 G C 0.644 175.536 174.900 -0.014 0.000 0.975 88 G CA 0.409 45.503 45.100 -0.010 0.000 0.642 88 G HN 0.521 nan 8.290 nan 0.000 0.536 89 I N -1.675 118.870 120.570 -0.042 0.000 3.739 89 I HA 0.344 4.511 4.170 -0.003 0.000 0.272 89 I C 0.903 177.005 176.117 -0.024 0.000 1.167 89 I CA 1.079 62.363 61.300 -0.026 0.000 1.386 89 I CB 1.410 39.384 38.000 -0.044 0.000 1.490 89 I HN 0.213 nan 8.210 nan 0.000 0.452 90 T N 0.217 114.732 114.554 -0.065 0.000 2.885 90 T HA 0.314 4.661 4.350 -0.003 0.000 0.322 90 T C -1.883 172.757 174.700 -0.100 0.000 1.387 90 T CA -0.531 61.539 62.100 -0.050 0.000 1.041 90 T CB 1.639 70.490 68.868 -0.028 0.000 1.287 90 T HN 0.102 nan 8.240 nan 0.000 0.491 91 N N 1.498 120.157 118.700 -0.069 0.000 2.621 91 N HA 0.299 5.037 4.740 -0.003 0.000 0.271 91 N C 1.002 176.487 175.510 -0.042 0.000 1.181 91 N CA 0.166 53.159 53.050 -0.095 0.000 0.805 91 N CB 1.320 39.748 38.487 -0.098 0.000 1.351 91 N HN 0.818 nan 8.380 nan 0.000 0.539 92 G N 1.217 109.985 108.800 -0.054 0.000 2.422 92 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.218 92 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.218 92 G C 1.322 176.219 174.900 -0.004 0.000 1.146 92 G CA 0.937 46.029 45.100 -0.013 0.000 0.769 92 G HN 0.392 nan 8.290 nan 0.000 0.547 93 V N 0.698 120.606 119.914 -0.010 0.000 2.295 93 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 93 V C 2.844 179.030 176.094 0.153 0.000 1.049 93 V CA 2.009 64.365 62.300 0.094 0.000 1.024 93 V CB -0.268 31.624 31.823 0.114 0.000 0.648 93 V HN 0.269 nan 8.190 nan 0.000 0.447 94 E N -0.636 119.608 120.200 0.072 0.000 2.106 94 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 94 E C 2.033 178.673 176.600 0.067 0.000 0.984 94 E CA 1.334 57.770 56.400 0.061 0.000 0.806 94 E CB -0.457 29.256 29.700 0.023 0.000 0.750 94 E HN 0.585 nan 8.360 nan 0.000 0.458 95 M N 0.141 119.778 119.600 0.061 0.000 2.080 95 M HA -0.192 4.286 4.480 -0.003 0.000 0.260 95 M C 2.076 178.429 176.300 0.089 0.000 1.068 95 M CA 1.432 56.770 55.300 0.064 0.000 1.109 95 M CB -0.050 32.588 32.600 0.063 0.000 1.342 95 M HN 0.063 nan 8.290 nan 0.000 0.405 96 L N 0.003 121.307 121.223 0.134 0.000 2.056 96 L HA -0.222 4.116 4.340 -0.003 0.000 0.207 96 L C 2.094 179.076 176.870 0.187 0.000 1.078 96 L CA 0.854 55.815 54.840 0.203 0.000 0.749 96 L CB -0.935 41.323 42.059 0.332 0.000 0.901 96 L HN 0.337 nan 8.230 nan 0.000 0.433 97 N N 0.646 119.449 118.700 0.172 0.000 2.205 97 N HA -0.194 4.544 4.740 -0.003 0.000 0.186 97 N C 1.193 176.724 175.510 0.036 0.000 1.015 97 N CA 1.419 54.508 53.050 0.066 0.000 0.862 97 N CB -0.491 38.023 38.487 0.045 0.000 0.986 97 N HN 0.448 nan 8.380 nan 0.000 0.429 98 N N -0.681 118.048 118.700 0.048 0.000 2.322 98 N HA 0.098 4.836 4.740 -0.003 0.000 0.194 98 N C -0.181 175.349 175.510 0.034 0.000 1.126 98 N CA -0.183 52.886 53.050 0.031 0.000 0.845 98 N CB 0.285 38.789 38.487 0.028 0.000 0.976 98 N HN 0.135 nan 8.380 nan 0.000 0.475 99 M N 1.469 121.098 119.600 0.049 0.000 2.157 99 M HA 0.381 4.859 4.480 -0.003 0.000 0.354 99 M C -2.602 173.724 176.300 0.044 0.000 1.170 99 M CA -2.200 53.130 55.300 0.050 0.000 1.060 99 M CB 0.933 33.575 32.600 0.070 0.000 1.615 99 M HN -0.191 nan 8.290 nan 0.000 0.460 100 P HA 0.218 nan 4.420 nan 0.000 0.271 100 P C -0.948 176.380 177.300 0.047 0.000 1.218 100 P CA -0.285 62.833 63.100 0.031 0.000 0.780 100 P CB 0.656 32.370 31.700 0.023 0.000 0.901 101 S N 2.631 118.355 115.700 0.039 0.000 2.584 101 S HA 0.276 4.744 4.470 -0.003 0.000 0.270 101 S C -1.882 172.748 174.600 0.050 0.000 1.346 101 S CA -0.535 57.696 58.200 0.052 0.000 1.018 101 S CB -0.674 62.544 63.200 0.031 0.000 0.899 101 S HN 0.460 nan 8.310 nan 0.000 0.542 102 P HA 0.317 nan 4.420 nan 0.000 0.287 102 P C -0.946 176.490 177.300 0.227 0.000 1.281 102 P CA -0.411 62.767 63.100 0.129 0.000 0.781 102 P CB 0.554 32.301 31.700 0.079 0.000 0.903 103 R N 2.627 123.237 120.500 0.183 0.000 2.404 103 R HA 0.549 4.887 4.340 -0.003 0.000 0.291 103 R C 0.109 176.495 176.300 0.143 0.000 1.025 103 R CA -0.780 55.415 56.100 0.159 0.000 0.991 103 R CB 0.890 31.280 30.300 0.150 0.000 1.053 103 R HN 0.478 nan 8.270 nan 0.000 0.479 104 I N 2.569 123.167 120.570 0.046 0.000 2.339 104 I HA 0.265 4.433 4.170 -0.003 0.000 0.290 104 I C -0.447 175.669 176.117 -0.002 0.000 0.994 104 I CA -0.873 60.404 61.300 -0.038 0.000 1.191 104 I CB 1.725 39.604 38.000 -0.202 0.000 1.343 104 I HN 0.176 nan 8.210 nan 0.000 0.458 105 V N 6.314 126.235 119.914 0.011 0.000 2.495 105 V HA 0.384 4.502 4.120 -0.003 0.000 0.298 105 V C -0.060 175.978 176.094 -0.093 0.000 1.031 105 V CA -0.841 61.461 62.300 0.004 0.000 0.871 105 V CB 1.855 33.738 31.823 0.101 0.000 0.988 105 V HN 0.674 nan 8.190 nan 0.000 0.432 106 K N 2.523 122.856 120.400 -0.111 0.000 2.159 106 K HA 0.709 5.027 4.320 -0.003 0.000 0.266 106 K C -0.738 175.713 176.600 -0.248 0.000 0.975 106 K CA -0.166 55.986 56.287 -0.225 0.000 0.865 106 K CB 1.810 34.157 32.500 -0.255 0.000 1.087 106 K HN 0.777 nan 8.250 nan 0.000 0.446 107 T N 1.633 115.965 114.554 -0.369 0.000 2.883 107 T HA 0.331 4.679 4.350 -0.003 0.000 0.301 107 T C -0.608 173.805 174.700 -0.479 0.000 1.158 107 T CA -0.624 61.300 62.100 -0.293 0.000 1.007 107 T CB 0.937 69.713 68.868 -0.153 0.000 1.186 107 T HN 0.726 nan 8.240 nan 0.000 0.499 108 H N 2.608 121.517 119.070 -0.269 0.000 2.674 108 H HA 0.377 4.931 4.556 -0.003 0.000 0.274 108 H C 0.236 175.580 175.328 0.028 0.000 1.121 108 H CA -0.120 55.644 56.048 -0.473 0.000 1.132 108 H CB 0.198 29.098 29.762 -1.435 0.000 1.606 108 H HN 0.328 nan 8.280 nan 0.000 0.558 109 L N 2.930 124.378 121.223 0.375 0.000 2.453 109 L HA 0.115 4.453 4.340 -0.003 0.000 0.272 109 L C -1.912 175.313 176.870 0.592 0.000 1.182 109 L CA -1.604 53.580 54.840 0.573 0.000 0.858 109 L CB 0.237 42.597 42.059 0.501 0.000 1.120 109 L HN -0.129 nan 8.230 nan 0.000 0.474 110 P HA -0.052 nan 4.420 nan 0.000 0.268 110 P C 1.005 178.360 177.300 0.092 0.000 1.208 110 P CA -0.190 63.000 63.100 0.149 0.000 0.777 110 P CB 0.599 32.410 31.700 0.186 0.000 0.875 111 V N 1.514 121.200 119.914 -0.381 0.000 2.278 111 V HA -0.278 3.840 4.120 -0.003 0.000 0.251 111 V C 2.208 178.243 176.094 -0.100 0.000 1.062 111 V CA 1.875 63.784 62.300 -0.651 0.000 1.038 111 V CB -0.911 30.371 31.823 -0.901 0.000 0.646 111 V HN 0.617 nan 8.190 nan 0.000 0.447 112 Q N -1.250 118.521 119.800 -0.048 0.000 2.488 112 Q HA 0.010 4.348 4.340 -0.003 0.000 0.211 112 Q C 1.643 177.754 176.000 0.186 0.000 0.967 112 Q CA 0.879 56.717 55.803 0.059 0.000 0.926 112 Q CB 0.122 28.872 28.738 0.022 0.000 0.992 112 Q HN 0.502 nan 8.270 nan 0.000 0.506 113 L N -0.558 120.811 121.223 0.245 0.000 2.664 113 L HA 0.141 4.479 4.340 -0.003 0.000 0.233 113 L C 0.368 177.486 176.870 0.414 0.000 1.113 113 L CA -0.010 55.070 54.840 0.399 0.000 0.896 113 L CB 0.017 42.338 42.059 0.438 0.000 1.163 113 L HN 0.079 nan 8.230 nan 0.000 0.497 114 L N 1.804 123.215 121.223 0.314 0.000 2.499 114 L HA 0.183 4.521 4.340 -0.003 0.000 0.273 114 L C -1.958 175.009 176.870 0.161 0.000 1.195 114 L CA -1.129 53.831 54.840 0.199 0.000 0.882 114 L CB -0.040 42.040 42.059 0.036 0.000 1.133 114 L HN -0.075 nan 8.230 nan 0.000 0.483 115 P HA 0.029 nan 4.420 nan 0.000 0.262 115 P C 0.265 177.600 177.300 0.059 0.000 1.182 115 P CA 0.302 63.482 63.100 0.134 0.000 0.761 115 P CB 0.570 32.406 31.700 0.226 0.000 0.795 116 S N 1.401 117.143 115.700 0.070 0.000 2.442 116 S HA -0.152 4.316 4.470 -0.003 0.000 0.236 116 S C 1.999 176.603 174.600 0.006 0.000 1.007 116 S CA 1.413 59.688 58.200 0.125 0.000 0.965 116 S CB -0.532 62.778 63.200 0.184 0.000 0.773 116 S HN 0.564 nan 8.310 nan 0.000 0.504 117 S N 0.595 116.241 115.700 -0.090 0.000 2.400 117 S HA -0.090 4.378 4.470 -0.003 0.000 0.232 117 S C 1.453 175.899 174.600 -0.258 0.000 1.025 117 S CA 1.005 59.091 58.200 -0.190 0.000 0.993 117 S CB -0.455 62.556 63.200 -0.315 0.000 0.808 117 S HN 0.535 nan 8.310 nan 0.000 0.478 118 F N 0.174 119.974 119.950 -0.250 0.000 2.171 118 F HA -0.034 4.491 4.527 -0.002 0.000 0.300 118 F C 1.970 177.588 175.800 -0.303 0.000 1.090 118 F CA 1.218 59.018 58.000 -0.334 0.000 1.293 118 F CB -0.568 38.094 39.000 -0.563 0.000 1.013 118 F HN 0.334 nan 8.300 nan 0.000 0.486 119 W N 0.403 121.715 121.300 0.020 0.000 2.409 119 W HA -0.083 4.575 4.660 -0.004 0.000 0.299 119 W C 2.288 178.846 176.519 0.066 0.000 1.203 119 W CA 0.417 57.641 57.345 -0.202 0.000 1.298 119 W CB -0.543 28.765 29.460 -0.253 0.000 1.127 119 W HN -0.202 nan 8.180 nan 0.000 0.528 120 K N 0.334 120.883 120.400 0.247 0.000 2.147 120 K HA -0.106 4.212 4.320 -0.003 0.000 0.205 120 K C 1.406 178.085 176.600 0.132 0.000 1.049 120 K CA 1.089 57.481 56.287 0.175 0.000 0.936 120 K CB -0.310 32.245 32.500 0.092 0.000 0.722 120 K HN 0.174 nan 8.250 nan 0.000 0.446 121 N N 1.054 119.808 118.700 0.090 0.000 2.398 121 N HA -0.094 4.644 4.740 -0.003 0.000 0.188 121 N C -0.428 175.172 175.510 0.150 0.000 1.122 121 N CA 0.478 53.572 53.050 0.073 0.000 0.866 121 N CB 0.295 38.777 38.487 -0.008 0.000 0.970 121 N HN 0.097 nan 8.380 nan 0.000 0.462 122 D N 0.567 121.121 120.400 0.256 0.000 2.708 122 D HA -0.167 4.471 4.640 -0.003 0.000 0.236 122 D C -0.588 175.892 176.300 0.300 0.000 1.146 122 D CA 0.252 54.473 54.000 0.368 0.000 0.662 122 D CB -1.750 39.222 40.800 0.285 0.000 1.059 122 D HN 0.198 nan 8.370 nan 0.000 0.428 123 C N 0.869 120.331 119.300 0.269 0.000 2.679 123 C HA 0.178 4.636 4.460 -0.003 0.000 0.417 123 C C 1.248 176.406 174.990 0.279 0.000 1.302 123 C CA -0.456 58.710 59.018 0.247 0.000 1.973 123 C CB 0.334 28.257 27.740 0.305 0.000 2.715 123 C HN 0.233 nan 8.230 nan 0.000 0.628 124 K N 1.978 122.509 120.400 0.219 0.000 2.326 124 K HA 0.517 4.835 4.320 -0.003 0.000 0.275 124 K C -0.617 176.193 176.600 0.350 0.000 1.018 124 K CA 0.453 56.906 56.287 0.277 0.000 0.962 124 K CB 0.440 32.949 32.500 0.015 0.000 0.953 124 K HN 0.513 nan 8.250 nan 0.000 0.475 125 I N 3.803 124.652 120.570 0.464 0.000 2.582 125 I HA 0.333 4.501 4.170 -0.003 0.000 0.292 125 I C -0.518 175.709 176.117 0.184 0.000 1.066 125 I CA -0.795 60.663 61.300 0.263 0.000 1.053 125 I CB 1.856 40.007 38.000 0.253 0.000 1.241 125 I HN 0.394 nan 8.210 nan 0.000 0.421 126 I N 5.817 126.407 120.570 0.033 0.000 2.330 126 I HA 0.269 4.437 4.170 -0.003 0.000 0.289 126 I C -1.046 174.952 176.117 -0.199 0.000 1.001 126 I CA -0.652 60.578 61.300 -0.117 0.000 1.193 126 I CB 1.102 39.043 38.000 -0.097 0.000 1.345 126 I HN 0.456 nan 8.210 nan 0.000 0.461 127 Y N 7.020 127.095 120.300 -0.374 0.000 2.342 127 Y HA 0.612 5.160 4.550 -0.004 0.000 0.334 127 Y C -0.692 174.856 175.900 -0.586 0.000 1.067 127 Y CA -0.589 57.178 58.100 -0.556 0.000 1.128 127 Y CB 1.364 39.434 38.460 -0.649 0.000 1.200 127 Y HN 0.227 nan 8.280 nan 0.000 0.464 128 V N 5.732 125.034 119.914 -1.020 0.000 2.487 128 V HA 0.825 4.943 4.120 -0.003 0.000 0.298 128 V C -0.306 175.350 176.094 -0.729 0.000 1.028 128 V CA -0.718 61.172 62.300 -0.683 0.000 0.860 128 V CB 0.964 32.557 31.823 -0.382 0.000 0.991 128 V HN 0.939 nan 8.190 nan 0.000 0.427 129 A N 4.959 127.524 122.820 -0.425 0.000 2.337 129 A HA 0.983 5.301 4.320 -0.003 0.000 0.331 129 A C -0.389 177.422 177.584 0.378 0.000 1.137 129 A CA -0.826 51.235 52.037 0.040 0.000 0.807 129 A CB 1.740 20.897 19.000 0.261 0.000 1.250 129 A HN 0.850 nan 8.150 nan 0.000 0.468 130 R N 1.005 121.856 120.500 0.584 0.000 2.740 130 R HA 0.265 4.603 4.340 -0.003 0.000 0.273 130 R C -0.707 175.832 176.300 0.399 0.000 0.998 130 R CA -0.710 55.684 56.100 0.490 0.000 0.900 130 R CB 1.190 31.577 30.300 0.146 0.000 1.223 130 R HN 1.037 nan 8.270 nan 0.000 0.466 131 N N 2.463 121.307 118.700 0.240 0.000 2.454 131 N HA -0.065 4.673 4.740 -0.003 0.000 0.254 131 N C 0.493 175.713 175.510 -0.482 0.000 1.228 131 N CA 0.634 53.586 53.050 -0.164 0.000 0.900 131 N CB 1.550 40.006 38.487 -0.051 0.000 1.089 131 N HN 0.679 nan 8.380 nan 0.000 0.449 132 A N 3.670 125.908 122.820 -0.970 0.000 1.908 132 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 132 A C 2.176 179.315 177.584 -0.742 0.000 1.181 132 A CA 1.345 52.594 52.037 -1.313 0.000 0.627 132 A CB -0.426 17.704 19.000 -1.450 0.000 0.818 132 A HN 0.859 nan 8.150 nan 0.000 0.445 133 K N -0.560 119.388 120.400 -0.753 0.000 2.057 133 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 133 K C 1.459 177.898 176.600 -0.269 0.000 1.049 133 K CA 1.439 57.264 56.287 -0.771 0.000 0.931 133 K CB -0.258 31.424 32.500 -1.364 0.000 0.714 133 K HN 0.377 nan 8.250 nan 0.000 0.440 134 D N 0.517 120.786 120.400 -0.218 0.000 2.178 134 D HA -0.100 4.538 4.640 -0.003 0.000 0.202 134 D C 1.953 178.179 176.300 -0.123 0.000 0.974 134 D CA 0.686 54.644 54.000 -0.071 0.000 0.841 134 D CB -0.108 40.651 40.800 -0.068 0.000 0.953 134 D HN -0.087 nan 8.370 nan 0.000 0.478 135 V N 0.670 120.459 119.914 -0.207 0.000 2.295 135 V HA -0.183 3.935 4.120 -0.003 0.000 0.246 135 V C 2.538 178.595 176.094 -0.060 0.000 1.049 135 V CA 1.265 63.493 62.300 -0.119 0.000 1.024 135 V CB -0.432 31.347 31.823 -0.073 0.000 0.648 135 V HN 0.092 nan 8.190 nan 0.000 0.447 136 V N -0.398 119.299 119.914 -0.361 0.000 2.427 136 V HA -0.180 3.938 4.120 -0.003 0.000 0.248 136 V C 2.313 178.544 176.094 0.228 0.000 1.051 136 V CA 2.163 64.234 62.300 -0.381 0.000 1.048 136 V CB 0.184 31.301 31.823 -1.175 0.000 0.666 136 V HN 0.372 nan 8.190 nan 0.000 0.456 137 V N -0.226 119.804 119.914 0.193 0.000 2.295 137 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 137 V C 2.725 178.983 176.094 0.272 0.000 1.049 137 V CA 2.471 64.890 62.300 0.199 0.000 1.024 137 V CB -0.974 30.905 31.823 0.093 0.000 0.648 137 V HN 0.657 nan 8.190 nan 0.000 0.447 138 S N -1.302 114.498 115.700 0.167 0.000 2.370 138 S HA -0.239 4.229 4.470 -0.003 0.000 0.226 138 S C 2.060 176.803 174.600 0.238 0.000 1.033 138 S CA 1.664 59.938 58.200 0.123 0.000 1.011 138 S CB -0.416 62.752 63.200 -0.053 0.000 0.852 138 S HN 0.612 nan 8.310 nan 0.000 0.457 139 Y N 0.687 121.089 120.300 0.169 0.000 2.314 139 Y HA -0.025 4.523 4.550 -0.003 0.000 0.293 139 Y C 2.076 178.002 175.900 0.043 0.000 1.129 139 Y CA 0.737 59.008 58.100 0.287 0.000 1.201 139 Y CB -1.257 37.518 38.460 0.525 0.000 0.999 139 Y HN 0.498 nan 8.280 nan 0.000 0.541 140 Y N -0.425 119.763 120.300 -0.188 0.000 2.097 140 Y HA -0.327 4.221 4.550 -0.003 0.000 0.282 140 Y C 2.120 177.700 175.900 -0.534 0.000 1.152 140 Y CA 2.047 59.602 58.100 -0.909 0.000 1.136 140 Y CB -1.181 36.969 38.460 -0.516 0.000 0.975 140 Y HN 0.104 nan 8.280 nan 0.000 0.498 141 Y N -1.744 118.401 120.300 -0.259 0.000 2.242 141 Y HA -0.219 4.329 4.550 -0.004 0.000 0.291 141 Y C 2.349 178.162 175.900 -0.145 0.000 1.137 141 Y CA 1.488 59.416 58.100 -0.287 0.000 1.181 141 Y CB -0.727 37.653 38.460 -0.133 0.000 0.989 141 Y HN 0.228 nan 8.280 nan 0.000 0.527 142 F N -0.668 119.250 119.950 -0.052 0.000 2.134 142 F HA -0.259 4.265 4.527 -0.004 0.000 0.299 142 F C 1.997 177.727 175.800 -0.117 0.000 1.097 142 F CA 1.212 59.171 58.000 -0.068 0.000 1.264 142 F CB -1.038 37.959 39.000 -0.006 0.000 1.001 142 F HN 0.056 nan 8.300 nan 0.000 0.479 143 Y N 0.650 120.694 120.300 -0.426 0.000 2.193 143 Y HA -0.344 4.204 4.550 -0.003 0.000 0.285 143 Y C 2.641 178.302 175.900 -0.398 0.000 1.166 143 Y CA 2.026 59.783 58.100 -0.571 0.000 1.181 143 Y CB -0.361 37.751 38.460 -0.579 0.000 0.976 143 Y HN 0.200 nan 8.280 nan 0.000 0.520 144 Q N -0.828 118.811 119.800 -0.268 0.000 2.079 144 Q HA -0.216 4.121 4.340 -0.003 0.000 0.200 144 Q C 2.167 178.055 176.000 -0.186 0.000 0.974 144 Q CA 1.925 57.584 55.803 -0.241 0.000 0.840 144 Q CB -0.181 28.368 28.738 -0.315 0.000 0.898 144 Q HN 0.637 nan 8.270 nan 0.000 0.430 145 M N -1.468 118.014 119.600 -0.197 0.000 2.394 145 M HA 0.243 4.721 4.480 -0.003 0.000 0.266 145 M C 0.619 176.774 176.300 -0.242 0.000 1.098 145 M CA 0.823 56.012 55.300 -0.185 0.000 1.149 145 M CB 0.291 32.805 32.600 -0.143 0.000 1.369 145 M HN -0.123 nan 8.290 nan 0.000 0.450 146 A N 1.541 124.143 122.820 -0.362 0.000 2.366 146 A HA 0.477 4.794 4.320 -0.003 0.000 0.322 146 A C 0.508 177.997 177.584 -0.159 0.000 1.397 146 A CA -0.743 51.087 52.037 -0.344 0.000 0.984 146 A CB 0.101 18.635 19.000 -0.778 0.000 1.149 146 A HN 0.256 nan 8.150 nan 0.000 0.540 147 K N 2.304 122.602 120.400 -0.171 0.000 2.439 147 K HA 0.020 4.338 4.320 -0.003 0.000 0.197 147 K C 1.389 178.022 176.600 0.055 0.000 1.041 147 K CA 0.454 56.663 56.287 -0.130 0.000 0.970 147 K CB -0.098 32.173 32.500 -0.383 0.000 0.773 147 K HN 0.738 nan 8.250 nan 0.000 0.479 148 I N 0.780 121.335 120.570 -0.024 0.000 2.454 148 I HA -0.184 3.984 4.170 -0.003 0.000 0.254 148 I C 0.567 176.408 176.117 -0.460 0.000 1.156 148 I CA 0.804 61.930 61.300 -0.290 0.000 1.433 148 I CB -1.018 36.538 38.000 -0.740 0.000 1.082 148 I HN 0.154 nan 8.210 nan 0.000 0.432 149 H N 1.148 120.033 119.070 -0.309 0.000 2.679 149 H HA 0.148 4.702 4.556 -0.003 0.000 0.369 149 H C -2.017 173.233 175.328 -0.129 0.000 1.178 149 H CA -1.130 54.751 56.048 -0.278 0.000 1.419 149 H CB -0.258 29.001 29.762 -0.839 0.000 1.458 149 H HN 0.013 nan 8.280 nan 0.000 0.605 150 P HA -0.012 nan 4.420 nan 0.000 0.272 150 P C -0.414 177.030 177.300 0.241 0.000 1.240 150 P CA -0.390 62.827 63.100 0.195 0.000 0.791 150 P CB 0.480 32.344 31.700 0.273 0.000 0.978 151 E N 3.259 123.571 120.200 0.187 0.000 2.558 151 E HA -0.066 4.282 4.350 -0.003 0.000 0.255 151 E C -1.429 175.340 176.600 0.282 0.000 0.968 151 E CA -0.810 55.696 56.400 0.176 0.000 0.939 151 E CB -0.200 29.567 29.700 0.110 0.000 0.921 151 E HN 0.292 nan 8.360 nan 0.000 0.477 152 P HA 0.056 nan 4.420 nan 0.000 0.225 152 P C 0.565 178.014 177.300 0.248 0.000 1.156 152 P CA 1.102 64.367 63.100 0.274 0.000 0.787 152 P CB 0.022 31.690 31.700 -0.055 0.000 0.802 153 G N 0.247 109.152 108.800 0.175 0.000 2.642 153 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.231 153 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.231 153 G C -0.030 174.985 174.900 0.192 0.000 1.338 153 G CA -0.058 45.128 45.100 0.143 0.000 0.883 153 G HN 0.534 nan 8.290 nan 0.000 0.570 154 T N -1.512 113.118 114.554 0.127 0.000 2.766 154 T HA 0.275 4.623 4.350 -0.003 0.000 0.295 154 T C 1.434 176.152 174.700 0.029 0.000 1.024 154 T CA 0.842 63.015 62.100 0.122 0.000 1.018 154 T CB 1.003 69.900 68.868 0.048 0.000 1.002 154 T HN 1.364 nan 8.240 nan 0.000 0.532 155 W N 1.424 122.509 121.300 -0.358 0.000 2.318 155 W HA -0.224 4.433 4.660 -0.004 0.000 0.313 155 W C 1.434 177.701 176.519 -0.420 0.000 1.221 155 W CA 1.865 58.707 57.345 -0.838 0.000 1.266 155 W CB -0.324 28.649 29.460 -0.811 0.000 1.150 155 W HN 0.814 nan 8.180 nan 0.000 0.496 156 E N 0.660 120.560 120.200 -0.500 0.000 2.058 156 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 156 E C 1.945 178.297 176.600 -0.413 0.000 0.997 156 E CA 2.248 58.337 56.400 -0.518 0.000 0.801 156 E CB -0.711 28.861 29.700 -0.213 0.000 0.746 156 E HN 0.422 nan 8.360 nan 0.000 0.450 157 E N -0.566 119.494 120.200 -0.235 0.000 2.077 157 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 157 E C 1.816 178.313 176.600 -0.172 0.000 0.989 157 E CA 0.873 57.186 56.400 -0.145 0.000 0.800 157 E CB -0.211 29.466 29.700 -0.039 0.000 0.746 157 E HN 0.201 nan 8.360 nan 0.000 0.452 158 F N 1.214 120.963 119.950 -0.334 0.000 2.134 158 F HA -0.172 4.353 4.527 -0.004 0.000 0.299 158 F C 2.078 177.625 175.800 -0.423 0.000 1.097 158 F CA 0.868 58.668 58.000 -0.334 0.000 1.264 158 F CB -0.185 38.668 39.000 -0.244 0.000 1.001 158 F HN 0.005 nan 8.300 nan 0.000 0.479 159 L N 0.700 121.478 121.223 -0.743 0.000 2.042 159 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 159 L C 2.255 178.912 176.870 -0.354 0.000 1.076 159 L CA 1.917 56.285 54.840 -0.786 0.000 0.749 159 L CB -0.977 40.313 42.059 -1.282 0.000 0.893 159 L HN 0.095 nan 8.230 nan 0.000 0.432 160 E N 0.041 120.048 120.200 -0.320 0.000 2.072 160 E HA -0.218 4.130 4.350 -0.003 0.000 0.191 160 E C 2.196 178.707 176.600 -0.148 0.000 0.985 160 E CA 1.244 57.540 56.400 -0.173 0.000 0.801 160 E CB -0.161 29.447 29.700 -0.153 0.000 0.750 160 E HN 0.581 nan 8.360 nan 0.000 0.452 161 K N 0.043 120.306 120.400 -0.228 0.000 2.057 161 K HA -0.132 4.186 4.320 -0.003 0.000 0.207 161 K C 2.084 178.562 176.600 -0.204 0.000 1.049 161 K CA 1.140 57.295 56.287 -0.220 0.000 0.931 161 K CB -0.326 32.002 32.500 -0.287 0.000 0.714 161 K HN 0.044 nan 8.250 nan 0.000 0.440 162 F N 1.584 121.247 119.950 -0.478 0.000 2.102 162 F HA -0.203 4.322 4.527 -0.004 0.000 0.298 162 F C 2.116 177.932 175.800 0.027 0.000 1.105 162 F CA 1.525 59.364 58.000 -0.269 0.000 1.239 162 F CB -0.078 38.715 39.000 -0.345 0.000 0.991 162 F HN -0.079 nan 8.300 nan 0.000 0.474 163 M N -0.067 119.681 119.600 0.247 0.000 2.213 163 M HA -0.171 4.307 4.480 -0.003 0.000 0.263 163 M C 2.130 178.461 176.300 0.051 0.000 1.062 163 M CA 1.630 57.063 55.300 0.222 0.000 1.105 163 M CB -0.561 32.113 32.600 0.122 0.000 1.385 163 M HN 0.300 nan 8.290 nan 0.000 0.417 164 A N -0.394 122.419 122.820 -0.012 0.000 2.251 164 A HA 0.371 4.689 4.320 -0.003 0.000 0.209 164 A C 1.664 179.238 177.584 -0.017 0.000 1.187 164 A CA 0.712 52.728 52.037 -0.036 0.000 0.823 164 A CB -0.774 18.198 19.000 -0.048 0.000 0.846 164 A HN 0.642 nan 8.150 nan 0.000 0.486 165 G N -1.025 107.762 108.800 -0.021 0.000 2.153 165 G HA2 -0.242 3.715 3.960 -0.003 0.000 0.252 165 G HA3 -0.242 3.715 3.960 -0.003 0.000 0.252 165 G C 0.210 175.125 174.900 0.026 0.000 0.994 165 G CA 0.403 45.506 45.100 0.006 0.000 0.698 165 G HN 0.440 nan 8.290 nan 0.000 0.521 166 Q N 0.056 119.849 119.800 -0.011 0.000 2.894 166 Q HA 0.448 4.786 4.340 -0.003 0.000 0.358 166 Q C 0.622 176.638 176.000 0.027 0.000 1.155 166 Q CA 0.566 56.375 55.803 0.010 0.000 0.960 166 Q CB 0.298 29.031 28.738 -0.009 0.000 1.428 166 Q HN 1.164 nan 8.270 nan 0.000 0.437 167 V N -3.784 116.183 119.914 0.088 0.000 3.160 167 V HA 0.606 4.724 4.120 -0.003 0.000 0.310 167 V C 0.153 176.416 176.094 0.282 0.000 1.181 167 V CA -1.338 61.076 62.300 0.190 0.000 1.047 167 V CB 1.829 33.695 31.823 0.072 0.000 1.068 167 V HN 0.157 nan 8.190 nan 0.000 0.441 168 S N 0.795 116.735 115.700 0.400 0.000 2.544 168 S HA 0.354 4.822 4.470 -0.003 0.000 0.290 168 S C 0.150 174.922 174.600 0.287 0.000 1.276 168 S CA 0.886 59.188 58.200 0.170 0.000 1.075 168 S CB -1.274 62.049 63.200 0.206 0.000 0.849 168 S HN 1.334 nan 8.310 nan 0.000 0.494 169 F N 1.870 121.873 119.950 0.088 0.000 2.699 169 F HA -0.189 4.335 4.527 -0.004 0.000 0.343 169 F C 1.124 177.092 175.800 0.281 0.000 0.633 169 F CA 1.132 59.216 58.000 0.140 0.000 1.365 169 F CB -1.930 37.098 39.000 0.046 0.000 1.795 169 F HN 1.284 nan 8.300 nan 0.000 0.304 170 G N -0.877 108.137 108.800 0.356 0.000 2.632 170 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.224 170 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.224 170 G C -2.791 172.342 174.900 0.388 0.000 1.341 170 G CA -0.600 44.688 45.100 0.314 0.000 0.880 170 G HN 0.272 nan 8.290 nan 0.000 0.566 171 P HA 0.191 nan 4.420 nan 0.000 0.276 171 P C 0.334 177.652 177.300 0.031 0.000 1.230 171 P CA 0.144 63.324 63.100 0.132 0.000 0.776 171 P CB 0.860 32.674 31.700 0.191 0.000 0.888 172 W N 4.612 125.465 121.300 -0.743 0.000 2.358 172 W HA -0.240 4.418 4.660 -0.003 0.000 0.303 172 W C 1.510 177.732 176.519 -0.495 0.000 1.208 172 W CA 1.356 58.011 57.345 -1.150 0.000 1.274 172 W CB -0.965 27.680 29.460 -1.359 0.000 1.138 172 W HN 0.304 nan 8.180 nan 0.000 0.515 173 Y N 1.064 121.377 120.300 0.021 0.000 2.097 173 Y HA -0.261 4.287 4.550 -0.003 0.000 0.282 173 Y C 2.252 178.052 175.900 -0.166 0.000 1.152 173 Y CA 2.078 60.128 58.100 -0.082 0.000 1.136 173 Y CB -1.347 37.119 38.460 0.010 0.000 0.975 173 Y HN -0.079 nan 8.280 nan 0.000 0.498 174 D N -1.744 118.728 120.400 0.120 0.000 2.144 174 D HA -0.173 4.465 4.640 -0.003 0.000 0.200 174 D C 2.047 178.405 176.300 0.097 0.000 0.978 174 D CA 1.385 55.436 54.000 0.085 0.000 0.833 174 D CB -0.389 40.471 40.800 0.102 0.000 0.961 174 D HN 0.359 nan 8.370 nan 0.000 0.470 175 H N 0.702 119.797 119.070 0.041 0.000 2.267 175 H HA -0.116 4.438 4.556 -0.003 0.000 0.297 175 H C 2.214 177.658 175.328 0.193 0.000 1.080 175 H CA 2.101 58.276 56.048 0.211 0.000 1.278 175 H CB -0.226 29.724 29.762 0.313 0.000 1.365 175 H HN 0.148 nan 8.280 nan 0.000 0.489 176 V N -0.502 119.456 119.914 0.073 0.000 2.427 176 V HA -0.145 3.973 4.120 -0.003 0.000 0.248 176 V C 2.316 178.512 176.094 0.170 0.000 1.051 176 V CA 1.766 64.133 62.300 0.111 0.000 1.048 176 V CB -0.463 31.201 31.823 -0.265 0.000 0.666 176 V HN 0.171 nan 8.190 nan 0.000 0.456 177 K N 0.891 121.320 120.400 0.048 0.000 2.057 177 K HA -0.050 4.268 4.320 -0.003 0.000 0.206 177 K C 2.471 179.152 176.600 0.136 0.000 1.050 177 K CA 1.733 58.077 56.287 0.095 0.000 0.935 177 K CB -0.316 32.207 32.500 0.039 0.000 0.715 177 K HN 0.537 nan 8.250 nan 0.000 0.439 178 S N 0.158 115.893 115.700 0.057 0.000 2.387 178 S HA -0.098 4.370 4.470 -0.003 0.000 0.226 178 S C 1.535 176.084 174.600 -0.086 0.000 1.026 178 S CA 0.757 58.930 58.200 -0.046 0.000 0.972 178 S CB -0.229 62.890 63.200 -0.135 0.000 0.814 178 S HN 0.374 nan 8.310 nan 0.000 0.477 179 W N 1.301 122.549 121.300 -0.088 0.000 2.363 179 W HA -0.051 4.606 4.660 -0.004 0.000 0.296 179 W C 2.207 178.743 176.519 0.028 0.000 1.212 179 W CA 0.504 57.741 57.345 -0.181 0.000 1.260 179 W CB -0.288 28.699 29.460 -0.787 0.000 1.131 179 W HN 0.388 nan 8.180 nan 0.000 0.530 180 W N 1.571 122.943 121.300 0.119 0.000 2.355 180 W HA -0.219 4.440 4.660 -0.003 0.000 0.309 180 W C 1.634 178.094 176.519 -0.098 0.000 1.206 180 W CA 1.633 58.881 57.345 -0.161 0.000 1.284 180 W CB -0.230 29.049 29.460 -0.302 0.000 1.145 180 W HN -0.140 nan 8.180 nan 0.000 0.502 181 E N 0.759 120.971 120.200 0.020 0.000 2.118 181 E HA -0.238 4.110 4.350 -0.003 0.000 0.195 181 E C 1.733 178.246 176.600 -0.145 0.000 0.992 181 E CA 1.415 57.748 56.400 -0.112 0.000 0.804 181 E CB -0.574 29.100 29.700 -0.044 0.000 0.741 181 E HN 0.151 nan 8.360 nan 0.000 0.458 182 K N 1.403 121.746 120.400 -0.095 0.000 2.283 182 K HA -0.118 4.200 4.320 -0.003 0.000 0.202 182 K C 1.941 178.553 176.600 0.020 0.000 1.048 182 K CA 0.808 57.050 56.287 -0.076 0.000 0.948 182 K CB -0.127 32.295 32.500 -0.129 0.000 0.742 182 K HN 0.096 nan 8.250 nan 0.000 0.458 183 R N -0.058 120.430 120.500 -0.019 0.000 2.241 183 R HA -0.076 4.262 4.340 -0.003 0.000 0.224 183 R C 0.822 177.074 176.300 -0.081 0.000 1.101 183 R CA 1.046 57.136 56.100 -0.016 0.000 0.995 183 R CB -0.109 30.104 30.300 -0.145 0.000 0.870 183 R HN -0.033 nan 8.270 nan 0.000 0.463 184 K N 0.851 121.166 120.400 -0.141 0.000 2.418 184 K HA 0.006 4.324 4.320 -0.003 0.000 0.195 184 K C 1.017 177.534 176.600 -0.139 0.000 1.035 184 K CA 0.804 57.005 56.287 -0.144 0.000 1.003 184 K CB 0.375 32.777 32.500 -0.164 0.000 0.793 184 K HN 0.500 nan 8.250 nan 0.000 0.494 185 E N -1.197 118.921 120.200 -0.137 0.000 2.330 185 E HA 0.100 4.448 4.350 -0.003 0.000 0.200 185 E C -0.297 175.961 176.600 -0.570 0.000 0.922 185 E CA 0.213 56.428 56.400 -0.309 0.000 0.935 185 E CB 0.547 30.088 29.700 -0.264 0.000 0.917 185 E HN 0.070 nan 8.360 nan 0.000 0.491 186 Y N -0.180 120.156 120.300 0.060 0.000 2.605 186 Y HA 0.391 4.938 4.550 -0.004 0.000 0.343 186 Y C -0.296 175.733 175.900 0.215 0.000 1.036 186 Y CA -1.145 57.066 58.100 0.186 0.000 1.065 186 Y CB 1.232 39.905 38.460 0.355 0.000 1.288 186 Y HN -0.329 nan 8.280 nan 0.000 0.481 187 R N 2.263 123.018 120.500 0.426 0.000 2.351 187 R HA 0.379 4.717 4.340 -0.003 0.000 0.321 187 R C -1.294 175.329 176.300 0.538 0.000 1.182 187 R CA 0.231 56.588 56.100 0.428 0.000 1.011 187 R CB -0.486 30.039 30.300 0.376 0.000 1.048 187 R HN 0.435 nan 8.270 nan 0.000 0.490 188 I N 4.144 124.934 120.570 0.366 0.000 2.410 188 I HA 0.139 4.307 4.170 -0.003 0.000 0.286 188 I C -0.646 175.445 176.117 -0.043 0.000 1.009 188 I CA -1.122 60.320 61.300 0.236 0.000 1.111 188 I CB 1.697 39.895 38.000 0.330 0.000 1.262 188 I HN 0.295 nan 8.210 nan 0.000 0.443 189 L N 8.127 129.047 121.223 -0.505 0.000 2.325 189 L HA 0.250 4.588 4.340 -0.003 0.000 0.284 189 L C -1.154 175.612 176.870 -0.173 0.000 1.089 189 L CA 0.158 54.641 54.840 -0.594 0.000 0.836 189 L CB 0.051 41.358 42.059 -1.252 0.000 1.184 189 L HN 0.436 nan 8.230 nan 0.000 0.444 190 Y N 6.049 126.290 120.300 -0.099 0.000 2.417 190 Y HA 0.539 5.087 4.550 -0.004 0.000 0.336 190 Y C -0.807 175.053 175.900 -0.066 0.000 0.961 190 Y CA -0.589 57.519 58.100 0.013 0.000 1.215 190 Y CB 0.663 39.227 38.460 0.174 0.000 1.120 190 Y HN 0.546 nan 8.280 nan 0.000 0.499 191 L N 5.505 126.618 121.223 -0.182 0.000 2.334 191 L HA 0.546 4.884 4.340 -0.003 0.000 0.270 191 L C -1.194 175.453 176.870 -0.372 0.000 1.018 191 L CA -1.014 53.744 54.840 -0.136 0.000 0.811 191 L CB 1.562 43.526 42.059 -0.160 0.000 1.271 191 L HN 0.472 nan 8.230 nan 0.000 0.443 192 F N -0.396 119.595 119.950 0.067 0.000 2.482 192 F HA 0.231 4.756 4.527 -0.003 0.000 0.331 192 F C 0.669 176.539 175.800 0.118 0.000 1.115 192 F CA -0.558 57.522 58.000 0.135 0.000 0.955 192 F CB 1.196 40.274 39.000 0.130 0.000 1.136 192 F HN 0.329 nan 8.300 nan 0.000 0.452 193 Y N 1.765 122.188 120.300 0.206 0.000 2.139 193 Y HA -0.327 4.220 4.550 -0.004 0.000 0.282 193 Y C 2.305 178.340 175.900 0.225 0.000 1.179 193 Y CA 2.397 60.602 58.100 0.175 0.000 1.161 193 Y CB 0.136 38.742 38.460 0.243 0.000 0.970 193 Y HN 0.716 nan 8.280 nan 0.000 0.511 194 E N 0.313 120.806 120.200 0.490 0.000 2.153 194 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 194 E C 1.559 178.267 176.600 0.181 0.000 0.988 194 E CA 1.870 58.475 56.400 0.341 0.000 0.811 194 E CB -0.332 29.560 29.700 0.320 0.000 0.746 194 E HN 0.525 nan 8.360 nan 0.000 0.466 195 D N -0.304 120.197 120.400 0.167 0.000 2.144 195 D HA -0.132 4.506 4.640 -0.003 0.000 0.200 195 D C 1.748 178.056 176.300 0.013 0.000 0.978 195 D CA 1.116 55.170 54.000 0.090 0.000 0.833 195 D CB -0.273 40.601 40.800 0.123 0.000 0.961 195 D HN 0.265 nan 8.370 nan 0.000 0.470 196 M N 0.678 120.220 119.600 -0.096 0.000 2.229 196 M HA -0.089 4.389 4.480 -0.003 0.000 0.264 196 M C 1.558 177.847 176.300 -0.019 0.000 1.063 196 M CA 1.251 56.388 55.300 -0.272 0.000 1.114 196 M CB 0.102 32.174 32.600 -0.879 0.000 1.387 196 M HN -0.280 nan 8.290 nan 0.000 0.420 197 K N 0.057 120.505 120.400 0.081 0.000 2.025 197 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 197 K C 2.060 178.728 176.600 0.113 0.000 1.049 197 K CA 1.729 58.120 56.287 0.173 0.000 0.933 197 K CB -0.524 32.056 32.500 0.134 0.000 0.714 197 K HN 0.615 nan 8.250 nan 0.000 0.438 198 E N 0.206 120.456 120.200 0.083 0.000 2.076 198 E HA -0.112 4.235 4.350 -0.003 0.000 0.190 198 E C 0.200 176.834 176.600 0.055 0.000 0.979 198 E CA 0.639 57.078 56.400 0.065 0.000 0.807 198 E CB 0.289 30.025 29.700 0.059 0.000 0.761 198 E HN -0.001 nan 8.360 nan 0.000 0.454 199 N N -0.345 118.384 118.700 0.048 0.000 2.722 199 N HA 0.121 4.859 4.740 -0.003 0.000 0.242 199 N C -2.360 173.169 175.510 0.031 0.000 1.398 199 N CA -1.440 51.636 53.050 0.042 0.000 0.755 199 N CB 1.454 39.962 38.487 0.035 0.000 1.268 199 N HN -0.025 nan 8.380 nan 0.000 0.522 200 P HA -0.156 nan 4.420 nan 0.000 0.218 200 P C 1.271 178.585 177.300 0.023 0.000 1.149 200 P CA 0.974 64.093 63.100 0.030 0.000 0.817 200 P CB 0.783 32.557 31.700 0.124 0.000 0.785 201 K N -0.213 120.213 120.400 0.044 0.000 2.032 201 K HA -0.175 4.143 4.320 -0.003 0.000 0.209 201 K C 2.308 178.927 176.600 0.032 0.000 1.048 201 K CA 1.724 58.037 56.287 0.044 0.000 0.927 201 K CB -0.833 31.697 32.500 0.050 0.000 0.712 201 K HN 0.073 nan 8.250 nan 0.000 0.441 202 C N 1.759 121.075 119.300 0.028 0.000 2.413 202 C HA -0.082 4.376 4.460 -0.003 0.000 0.276 202 C C 2.418 177.419 174.990 0.018 0.000 1.248 202 C CA 1.196 60.231 59.018 0.027 0.000 1.742 202 C CB -0.776 26.981 27.740 0.029 0.000 2.017 202 C HN 0.508 nan 8.230 nan 0.000 0.481 203 E N 0.685 120.881 120.200 -0.005 0.000 2.072 203 E HA -0.069 4.279 4.350 -0.003 0.000 0.190 203 E C 2.033 178.611 176.600 -0.036 0.000 0.982 203 E CA 1.278 57.658 56.400 -0.034 0.000 0.803 203 E CB -0.502 29.139 29.700 -0.097 0.000 0.755 203 E HN 0.732 nan 8.360 nan 0.000 0.453 204 I N 1.222 121.775 120.570 -0.028 0.000 2.286 204 I HA -0.290 3.878 4.170 -0.003 0.000 0.248 204 I C 2.482 178.618 176.117 0.033 0.000 1.115 204 I CA 1.087 62.386 61.300 -0.002 0.000 1.392 204 I CB -0.281 37.729 38.000 0.017 0.000 1.065 204 I HN 0.079 nan 8.210 nan 0.000 0.418 205 Q N 0.783 120.605 119.800 0.037 0.000 2.124 205 Q HA -0.227 4.111 4.340 -0.003 0.000 0.202 205 Q C 2.180 178.218 176.000 0.063 0.000 0.977 205 Q CA 1.447 57.281 55.803 0.051 0.000 0.850 205 Q CB -0.068 28.698 28.738 0.047 0.000 0.901 205 Q HN 0.463 nan 8.270 nan 0.000 0.429 206 K N 0.406 120.839 120.400 0.054 0.000 2.057 206 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 206 K C 1.971 178.633 176.600 0.104 0.000 1.049 206 K CA 1.098 57.426 56.287 0.069 0.000 0.931 206 K CB -0.062 32.463 32.500 0.042 0.000 0.714 206 K HN 0.171 nan 8.250 nan 0.000 0.440 207 I N 1.046 121.664 120.570 0.080 0.000 2.179 207 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 207 I C 2.132 178.362 176.117 0.187 0.000 1.088 207 I CA 1.268 62.647 61.300 0.132 0.000 1.357 207 I CB -0.278 37.762 38.000 0.066 0.000 1.051 207 I HN 0.114 nan 8.210 nan 0.000 0.409 208 L N 0.490 121.790 121.223 0.128 0.000 2.042 208 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 208 L C 2.642 179.582 176.870 0.116 0.000 1.076 208 L CA 1.534 56.442 54.840 0.114 0.000 0.749 208 L CB -0.590 41.519 42.059 0.083 0.000 0.893 208 L HN 0.204 nan 8.230 nan 0.000 0.432 209 K N -0.241 120.234 120.400 0.125 0.000 2.057 209 K HA -0.241 4.077 4.320 -0.003 0.000 0.207 209 K C 2.199 178.896 176.600 0.162 0.000 1.049 209 K CA 1.619 57.979 56.287 0.121 0.000 0.931 209 K CB -0.196 32.374 32.500 0.117 0.000 0.714 209 K HN 0.096 nan 8.250 nan 0.000 0.440 210 F N 1.472 121.453 119.950 0.051 0.000 2.171 210 F HA -0.107 4.419 4.527 -0.002 0.000 0.300 210 F C 1.464 177.303 175.800 0.065 0.000 1.090 210 F CA 1.262 59.297 58.000 0.060 0.000 1.293 210 F CB -0.012 39.027 39.000 0.064 0.000 1.013 210 F HN -0.031 nan 8.300 nan 0.000 0.486 211 L N 0.134 121.387 121.223 0.051 0.000 2.599 211 L HA -0.004 4.334 4.340 -0.003 0.000 0.230 211 L C 0.375 177.218 176.870 -0.044 0.000 1.141 211 L CA 0.584 55.404 54.840 -0.032 0.000 0.877 211 L CB -0.771 41.347 42.059 0.098 0.000 1.009 211 L HN 0.155 nan 8.230 nan 0.000 0.447 212 E N 0.242 120.429 120.200 -0.022 0.000 2.389 212 E HA -0.208 4.139 4.350 -0.003 0.000 0.243 212 E C -0.254 176.344 176.600 -0.004 0.000 1.154 212 E CA 0.487 56.878 56.400 -0.015 0.000 0.723 212 E CB -1.256 28.419 29.700 -0.041 0.000 1.261 212 E HN 0.461 nan 8.360 nan 0.000 0.390 213 K N 0.849 121.260 120.400 0.018 0.000 2.270 213 K HA 0.415 4.732 4.320 -0.003 0.000 0.255 213 K C -0.857 175.760 176.600 0.028 0.000 0.936 213 K CA -0.850 55.447 56.287 0.017 0.000 0.809 213 K CB 1.547 34.063 32.500 0.027 0.000 1.131 213 K HN -0.026 nan 8.250 nan 0.000 0.427 214 D N 3.765 124.177 120.400 0.020 0.000 2.481 214 D HA 0.367 5.005 4.640 -0.003 0.000 0.246 214 D C -0.889 175.424 176.300 0.022 0.000 1.109 214 D CA -0.598 53.416 54.000 0.024 0.000 0.845 214 D CB 0.684 41.495 40.800 0.019 0.000 1.160 214 D HN 0.502 nan 8.370 nan 0.000 0.534 215 I N 0.115 120.703 120.570 0.030 0.000 2.846 215 I HA 0.759 4.927 4.170 -0.003 0.000 0.307 215 I C -2.408 173.727 176.117 0.030 0.000 1.053 215 I CA -2.577 58.741 61.300 0.029 0.000 1.050 215 I CB 1.700 39.722 38.000 0.038 0.000 1.239 215 I HN 0.114 nan 8.210 nan 0.000 0.439 216 P HA 0.107 nan 4.420 nan 0.000 0.269 216 P C 0.315 177.635 177.300 0.033 0.000 1.209 216 P CA -0.054 63.062 63.100 0.027 0.000 0.776 216 P CB 0.793 32.506 31.700 0.023 0.000 0.876 217 E N 1.980 122.199 120.200 0.032 0.000 2.114 217 E HA -0.281 4.067 4.350 -0.003 0.000 0.199 217 E C 1.303 177.927 176.600 0.040 0.000 1.008 217 E CA 1.920 58.342 56.400 0.036 0.000 0.810 217 E CB -0.282 29.436 29.700 0.030 0.000 0.739 217 E HN 0.529 nan 8.360 nan 0.000 0.456 218 E N -0.536 119.684 120.200 0.034 0.000 2.110 218 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 218 E C 1.954 178.583 176.600 0.049 0.000 0.988 218 E CA 1.131 57.553 56.400 0.035 0.000 0.804 218 E CB -0.078 29.637 29.700 0.025 0.000 0.745 218 E HN 0.352 nan 8.360 nan 0.000 0.458 219 I N 0.794 121.393 120.570 0.048 0.000 2.286 219 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 219 I C 2.459 178.622 176.117 0.077 0.000 1.104 219 I CA 0.701 62.036 61.300 0.059 0.000 1.397 219 I CB -1.006 37.022 38.000 0.048 0.000 1.072 219 I HN 0.192 nan 8.210 nan 0.000 0.417 220 L N 1.801 123.065 121.223 0.069 0.000 2.013 220 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 220 L C 2.108 179.034 176.870 0.095 0.000 1.073 220 L CA 1.968 56.854 54.840 0.077 0.000 0.753 220 L CB -0.979 41.118 42.059 0.063 0.000 0.890 220 L HN 0.204 nan 8.230 nan 0.000 0.432 221 N N -0.085 118.668 118.700 0.088 0.000 2.244 221 N HA -0.207 4.531 4.740 -0.003 0.000 0.183 221 N C 1.841 177.441 175.510 0.149 0.000 1.016 221 N CA 1.325 54.436 53.050 0.102 0.000 0.866 221 N CB -0.229 38.301 38.487 0.072 0.000 0.980 221 N HN 0.473 nan 8.380 nan 0.000 0.430 222 K N 0.813 121.306 120.400 0.156 0.000 2.057 222 K HA 0.032 4.350 4.320 -0.003 0.000 0.206 222 K C 1.969 178.779 176.600 0.350 0.000 1.050 222 K CA 0.725 57.165 56.287 0.255 0.000 0.935 222 K CB -0.022 32.593 32.500 0.191 0.000 0.715 222 K HN 0.060 nan 8.250 nan 0.000 0.439 223 I N 0.874 121.576 120.570 0.220 0.000 2.226 223 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 223 I C 2.244 178.484 176.117 0.204 0.000 1.100 223 I CA 0.557 61.976 61.300 0.198 0.000 1.374 223 I CB -0.229 37.850 38.000 0.132 0.000 1.057 223 I HN 0.194 nan 8.210 nan 0.000 0.413 224 L N 0.277 121.606 121.223 0.176 0.000 1.989 224 L HA -0.298 4.040 4.340 -0.003 0.000 0.211 224 L C 2.531 179.490 176.870 0.149 0.000 1.071 224 L CA 2.010 56.944 54.840 0.158 0.000 0.749 224 L CB -0.929 41.211 42.059 0.134 0.000 0.890 224 L HN 0.246 nan 8.230 nan 0.000 0.431 225 Y N -0.460 119.864 120.300 0.040 0.000 2.128 225 Y HA -0.282 4.266 4.550 -0.004 0.000 0.284 225 Y C 2.599 178.417 175.900 -0.136 0.000 1.154 225 Y CA 2.262 60.313 58.100 -0.082 0.000 1.149 225 Y CB -0.337 38.008 38.460 -0.191 0.000 0.976 225 Y HN 0.377 nan 8.280 nan 0.000 0.505 226 H N -1.214 117.912 119.070 0.094 0.000 2.547 226 H HA 0.052 4.606 4.556 -0.003 0.000 0.272 226 H C 1.956 177.271 175.328 -0.020 0.000 0.989 226 H CA 1.116 57.172 56.048 0.012 0.000 1.214 226 H CB -0.056 29.773 29.762 0.112 0.000 1.389 226 H HN 0.432 nan 8.280 nan 0.000 0.577 227 S N 0.347 116.120 115.700 0.122 0.000 2.540 227 S HA 0.024 4.492 4.470 -0.003 0.000 0.218 227 S C 1.018 175.687 174.600 0.114 0.000 0.977 227 S CA -0.412 57.895 58.200 0.178 0.000 0.918 227 S CB 0.001 63.382 63.200 0.302 0.000 0.806 227 S HN 0.261 nan 8.310 nan 0.000 0.496 228 S N 0.814 116.486 115.700 -0.046 0.000 2.585 228 S HA 0.353 4.821 4.470 -0.003 0.000 0.273 228 S C 0.600 175.089 174.600 -0.185 0.000 1.339 228 S CA -0.685 57.450 58.200 -0.108 0.000 1.028 228 S CB 0.096 63.190 63.200 -0.177 0.000 0.906 228 S HN 0.281 nan 8.310 nan 0.000 0.528 229 F N 2.603 122.344 119.950 -0.348 0.000 2.134 229 F HA -0.111 4.414 4.527 -0.003 0.000 0.299 229 F C 2.670 178.347 175.800 -0.205 0.000 1.097 229 F CA 2.115 59.920 58.000 -0.324 0.000 1.264 229 F CB -0.840 37.961 39.000 -0.331 0.000 1.001 229 F HN 0.792 nan 8.300 nan 0.000 0.479 230 S N -0.620 114.996 115.700 -0.139 0.000 2.382 230 S HA -0.154 4.314 4.470 -0.003 0.000 0.228 230 S C 1.976 176.414 174.600 -0.269 0.000 1.027 230 S CA 1.454 59.539 58.200 -0.192 0.000 0.991 230 S CB -1.203 61.944 63.200 -0.088 0.000 0.823 230 S HN 0.210 nan 8.310 nan 0.000 0.469 231 V N 1.935 121.671 119.914 -0.296 0.000 2.346 231 V HA -0.009 4.109 4.120 -0.003 0.000 0.244 231 V C 2.663 178.627 176.094 -0.218 0.000 1.037 231 V CA 1.907 64.048 62.300 -0.265 0.000 1.029 231 V CB -0.710 30.895 31.823 -0.364 0.000 0.663 231 V HN 0.458 nan 8.190 nan 0.000 0.454 232 M N 0.532 119.984 119.600 -0.247 0.000 2.159 232 M HA -0.201 4.277 4.480 -0.003 0.000 0.263 232 M C 2.266 178.407 176.300 -0.265 0.000 1.063 232 M CA 1.959 57.136 55.300 -0.205 0.000 1.110 232 M CB -0.519 31.980 32.600 -0.169 0.000 1.374 232 M HN 0.450 nan 8.290 nan 0.000 0.411 233 K N -0.157 119.954 120.400 -0.482 0.000 2.209 233 K HA -0.120 4.198 4.320 -0.003 0.000 0.204 233 K C 1.064 177.519 176.600 -0.241 0.000 1.048 233 K CA 1.188 57.190 56.287 -0.475 0.000 0.940 233 K CB -0.117 31.870 32.500 -0.856 0.000 0.729 233 K HN 0.223 nan 8.250 nan 0.000 0.451 234 E N 0.874 120.952 120.200 -0.204 0.000 2.474 234 E HA 0.023 4.371 4.350 -0.003 0.000 0.195 234 E C -0.422 176.123 176.600 -0.092 0.000 1.039 234 E CA 0.016 56.341 56.400 -0.124 0.000 0.881 234 E CB 0.065 29.702 29.700 -0.104 0.000 0.970 234 E HN 0.275 nan 8.360 nan 0.000 0.486 235 N N 2.580 121.222 118.700 -0.097 0.000 2.437 235 N HA 0.064 4.802 4.740 -0.003 0.000 0.243 235 N C -1.793 173.670 175.510 -0.079 0.000 1.041 235 N CA -2.057 50.951 53.050 -0.071 0.000 0.940 235 N CB 1.331 39.782 38.487 -0.060 0.000 1.133 235 N HN -0.202 nan 8.380 nan 0.000 0.506 236 P HA -0.078 nan 4.420 nan 0.000 0.226 236 P C 0.895 178.131 177.300 -0.107 0.000 1.153 236 P CA 0.687 63.738 63.100 -0.083 0.000 0.777 236 P CB 0.404 32.063 31.700 -0.068 0.000 0.794 237 S N -1.158 114.473 115.700 -0.115 0.000 2.527 237 S HA 0.194 4.662 4.470 -0.003 0.000 0.222 237 S C 1.615 176.094 174.600 -0.202 0.000 0.985 237 S CA 0.686 58.788 58.200 -0.163 0.000 0.921 237 S CB -0.433 62.687 63.200 -0.133 0.000 0.772 237 S HN 0.153 nan 8.310 nan 0.000 0.529 238 A N 1.414 124.141 122.820 -0.156 0.000 2.427 238 A HA 0.257 4.575 4.320 -0.003 0.000 0.225 238 A C 1.185 178.702 177.584 -0.112 0.000 1.257 238 A CA 0.252 52.200 52.037 -0.148 0.000 0.985 238 A CB -0.056 18.901 19.000 -0.072 0.000 1.136 238 A HN 0.610 nan 8.150 nan 0.000 0.538 239 N N -1.939 116.721 118.700 -0.066 0.000 2.230 239 N HA 0.071 4.809 4.740 -0.003 0.000 0.202 239 N C -0.004 175.642 175.510 0.227 0.000 1.119 239 N CA -0.105 52.990 53.050 0.074 0.000 0.851 239 N CB -0.570 37.927 38.487 0.018 0.000 0.990 239 N HN 0.306 nan 8.380 nan 0.000 0.497 240 Y N -0.943 119.351 120.300 -0.009 0.000 4.798 240 Y HA -0.319 4.229 4.550 -0.003 0.000 0.237 240 Y C 1.573 177.568 175.900 0.158 0.000 1.017 240 Y CA 1.188 59.367 58.100 0.132 0.000 2.010 240 Y CB -2.596 35.898 38.460 0.057 0.000 1.582 240 Y HN 0.439 nan 8.280 nan 0.000 0.621 241 T N -4.674 109.842 114.554 -0.063 0.000 3.072 241 T HA -0.103 4.245 4.350 -0.003 0.000 0.266 241 T C 1.602 176.281 174.700 -0.034 0.000 1.127 241 T CA 1.199 63.121 62.100 -0.297 0.000 1.107 241 T CB -0.379 68.294 68.868 -0.324 0.000 0.910 241 T HN 0.594 nan 8.240 nan 0.000 0.513 242 T N -0.609 113.986 114.554 0.068 0.000 3.113 242 T HA 0.300 4.648 4.350 -0.003 0.000 0.256 242 T C 0.920 175.727 174.700 0.179 0.000 1.131 242 T CA -0.334 61.832 62.100 0.109 0.000 1.074 242 T CB -0.448 68.477 68.868 0.095 0.000 0.944 242 T HN 0.177 nan 8.240 nan 0.000 0.516 243 M N 1.683 121.408 119.600 0.207 0.000 2.245 243 M HA 0.342 4.820 4.480 -0.003 0.000 0.330 243 M C 0.629 177.006 176.300 0.128 0.000 1.098 243 M CA 0.108 55.501 55.300 0.154 0.000 1.172 243 M CB 0.348 33.065 32.600 0.194 0.000 1.467 243 M HN 0.267 nan 8.290 nan 0.000 0.454 244 M N 1.515 121.167 119.600 0.088 0.000 2.248 244 M HA 0.035 4.513 4.480 -0.003 0.000 0.337 244 M C 1.396 177.717 176.300 0.036 0.000 1.121 244 M CA 0.262 55.599 55.300 0.060 0.000 1.155 244 M CB 0.327 32.958 32.600 0.053 0.000 1.514 244 M HN 0.598 nan 8.290 nan 0.000 0.452 245 K N 1.841 122.253 120.400 0.020 0.000 2.152 245 K HA -0.212 4.106 4.320 -0.003 0.000 0.206 245 K C 1.653 178.186 176.600 -0.113 0.000 1.048 245 K CA 2.182 58.464 56.287 -0.008 0.000 0.933 245 K CB 0.061 32.559 32.500 -0.004 0.000 0.721 245 K HN 0.776 nan 8.250 nan 0.000 0.447 246 E N -0.118 119.985 120.200 -0.161 0.000 2.204 246 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 246 E C 1.291 177.461 176.600 -0.717 0.000 0.989 246 E CA 1.276 57.442 56.400 -0.391 0.000 0.824 246 E CB 0.038 29.573 29.700 -0.275 0.000 0.756 246 E HN 0.446 nan 8.360 nan 0.000 0.477 247 E N 0.075 120.077 120.200 -0.330 0.000 2.079 247 E HA 0.158 4.506 4.350 -0.003 0.000 0.191 247 E C 0.469 176.981 176.600 -0.147 0.000 0.961 247 E CA 0.565 56.856 56.400 -0.180 0.000 0.823 247 E CB 0.347 30.079 29.700 0.052 0.000 0.789 247 E HN 0.168 nan 8.360 nan 0.000 0.459 248 M N 1.326 120.882 119.600 -0.073 0.000 2.165 248 M HA 0.200 4.678 4.480 -0.003 0.000 0.283 248 M C -1.531 174.735 176.300 -0.056 0.000 0.978 248 M CA -0.561 54.692 55.300 -0.078 0.000 0.948 248 M CB 2.267 34.873 32.600 0.011 0.000 1.599 248 M HN -0.161 nan 8.290 nan 0.000 0.450 249 D N 2.455 122.786 120.400 -0.115 0.000 2.456 249 D HA 0.177 4.815 4.640 -0.003 0.000 0.219 249 D C 0.936 177.211 176.300 -0.041 0.000 1.126 249 D CA 0.067 54.040 54.000 -0.044 0.000 0.890 249 D CB 0.516 41.275 40.800 -0.069 0.000 1.025 249 D HN 0.577 nan 8.370 nan 0.000 0.511 250 H N 1.405 120.504 119.070 0.049 0.000 2.521 250 H HA -0.093 4.461 4.556 -0.004 0.000 0.286 250 H C 1.845 177.196 175.328 0.039 0.000 1.034 250 H CA 1.109 57.198 56.048 0.070 0.000 1.278 250 H CB 0.394 30.210 29.762 0.091 0.000 1.386 250 H HN 0.404 nan 8.280 nan 0.000 0.567 251 S N 0.267 116.034 115.700 0.112 0.000 2.453 251 S HA -0.053 4.415 4.470 -0.003 0.000 0.231 251 S C 2.180 176.796 174.600 0.025 0.000 1.005 251 S CA 0.643 58.878 58.200 0.058 0.000 0.949 251 S CB -0.518 62.705 63.200 0.038 0.000 0.774 251 S HN 0.066 nan 8.310 nan 0.000 0.510 252 V N 0.370 120.287 119.914 0.006 0.000 2.273 252 V HA 0.195 4.313 4.120 -0.003 0.000 0.242 252 V C 1.223 177.317 176.094 -0.001 0.000 1.035 252 V CA 1.330 63.623 62.300 -0.013 0.000 1.013 252 V CB -0.233 31.561 31.823 -0.048 0.000 0.652 252 V HN 0.608 nan 8.190 nan 0.000 0.452 253 S N -0.447 115.250 115.700 -0.004 0.000 2.562 253 S HA 0.478 4.946 4.470 -0.003 0.000 0.274 253 S C -3.088 171.528 174.600 0.026 0.000 1.160 253 S CA -1.024 57.179 58.200 0.005 0.000 0.933 253 S CB 2.097 65.316 63.200 0.032 0.000 1.100 253 S HN 0.077 nan 8.310 nan 0.000 0.468 254 P HA 0.231 nan 4.420 nan 0.000 0.275 254 P C 0.571 178.009 177.300 0.230 0.000 1.228 254 P CA -0.413 62.835 63.100 0.247 0.000 0.786 254 P CB 0.287 32.131 31.700 0.239 0.000 0.927 255 F N 1.755 121.831 119.950 0.211 0.000 2.095 255 F HA -0.102 4.423 4.527 -0.003 0.000 0.298 255 F C 1.235 177.132 175.800 0.162 0.000 1.104 255 F CA 1.446 59.548 58.000 0.170 0.000 1.232 255 F CB -0.091 39.061 39.000 0.252 0.000 0.987 255 F HN 0.102 nan 8.300 nan 0.000 0.475 256 M N 1.210 121.092 119.600 0.469 0.000 3.011 256 M HA 0.139 4.617 4.480 -0.003 0.000 0.292 256 M C 1.112 177.627 176.300 0.358 0.000 1.440 256 M CA 0.416 55.943 55.300 0.377 0.000 1.552 256 M CB 0.287 32.948 32.600 0.101 0.000 1.187 256 M HN 0.064 nan 8.290 nan 0.000 0.520 257 R N 1.551 122.196 120.500 0.241 0.000 2.046 257 R HA 0.057 4.395 4.340 -0.003 0.000 0.223 257 R C 1.054 177.397 176.300 0.073 0.000 1.179 257 R CA 1.441 57.593 56.100 0.086 0.000 0.952 257 R CB 0.423 30.683 30.300 -0.067 0.000 0.843 257 R HN 0.479 nan 8.270 nan 0.000 0.439 258 K N -2.472 117.869 120.400 -0.098 0.000 2.493 258 K HA 0.197 4.515 4.320 -0.003 0.000 0.201 258 K C 0.393 176.466 176.600 -0.879 0.000 1.355 258 K CA 0.597 56.703 56.287 -0.302 0.000 0.953 258 K CB 1.299 33.651 32.500 -0.246 0.000 1.316 258 K HN 0.431 nan 8.250 nan 0.000 0.522 259 G N 3.440 111.760 108.800 -0.799 0.000 2.221 259 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.265 259 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.265 259 G C 0.109 174.691 174.900 -0.531 0.000 1.041 259 G CA 0.907 45.430 45.100 -0.962 0.000 0.807 259 G HN 0.434 nan 8.290 nan 0.000 0.502 260 I N -3.534 116.878 120.570 -0.264 0.000 3.133 260 I HA 0.896 5.064 4.170 -0.003 0.000 0.311 260 I C 0.141 176.308 176.117 0.083 0.000 1.072 260 I CA -1.287 59.954 61.300 -0.097 0.000 1.015 260 I CB 2.116 40.028 38.000 -0.146 0.000 1.233 260 I HN -0.031 nan 8.210 nan 0.000 0.473 261 S N 1.012 116.786 115.700 0.123 0.000 2.475 261 S HA 0.671 5.139 4.470 -0.003 0.000 0.298 261 S C 0.532 175.161 174.600 0.049 0.000 1.119 261 S CA 0.260 58.551 58.200 0.152 0.000 1.085 261 S CB 1.209 64.553 63.200 0.241 0.000 1.028 261 S HN 1.329 nan 8.310 nan 0.000 0.489 262 G N 2.707 111.544 108.800 0.062 0.000 2.163 262 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.213 262 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.213 262 G C 0.399 175.108 174.900 -0.319 0.000 0.991 262 G CA 0.209 45.239 45.100 -0.116 0.000 0.653 262 G HN 0.692 nan 8.290 nan 0.000 0.518 263 D N 0.283 120.593 120.400 -0.150 0.000 2.263 263 D HA -0.076 4.562 4.640 -0.003 0.000 0.208 263 D C 2.309 178.517 176.300 -0.154 0.000 0.971 263 D CA 1.584 55.480 54.000 -0.173 0.000 0.867 263 D CB -0.290 40.438 40.800 -0.120 0.000 0.929 263 D HN 0.716 nan 8.370 nan 0.000 0.492 264 W N 1.192 122.424 121.300 -0.113 0.000 2.331 264 W HA -0.201 4.456 4.660 -0.004 0.000 0.291 264 W C 1.219 177.711 176.519 -0.045 0.000 1.214 264 W CA 0.602 57.915 57.345 -0.054 0.000 1.228 264 W CB -0.809 28.504 29.460 -0.245 0.000 1.135 264 W HN -0.012 nan 8.180 nan 0.000 0.537 265 K N 1.028 120.817 120.400 -1.017 0.000 2.209 265 K HA -0.155 4.163 4.320 -0.003 0.000 0.204 265 K C 1.559 177.923 176.600 -0.394 0.000 1.048 265 K CA 1.935 57.650 56.287 -0.953 0.000 0.940 265 K CB -0.396 31.442 32.500 -1.104 0.000 0.729 265 K HN 0.322 nan 8.250 nan 0.000 0.451 266 N N 0.284 118.802 118.700 -0.304 0.000 2.457 266 N HA -0.133 4.605 4.740 -0.003 0.000 0.180 266 N C 1.742 177.140 175.510 -0.186 0.000 1.050 266 N CA 0.521 53.445 53.050 -0.210 0.000 0.906 266 N CB 0.168 38.537 38.487 -0.196 0.000 0.968 266 N HN 0.110 nan 8.380 nan 0.000 0.445 267 Q N -0.386 119.304 119.800 -0.183 0.000 2.462 267 Q HA 0.238 4.576 4.340 -0.003 0.000 0.224 267 Q C -0.580 175.211 176.000 -0.348 0.000 0.911 267 Q CA 0.269 55.809 55.803 -0.438 0.000 0.925 267 Q CB 0.333 28.636 28.738 -0.725 0.000 1.063 267 Q HN 0.095 nan 8.270 nan 0.000 0.572 268 F N 1.969 121.869 119.950 -0.084 0.000 2.456 268 F HA 0.196 4.721 4.527 -0.004 0.000 0.358 268 F C 0.883 176.771 175.800 0.145 0.000 1.095 268 F CA -0.080 58.044 58.000 0.207 0.000 1.216 268 F CB 0.736 39.955 39.000 0.364 0.000 1.125 268 F HN -0.018 nan 8.300 nan 0.000 0.549 269 T N -0.025 114.727 114.554 0.331 0.000 2.802 269 T HA 0.145 4.492 4.350 -0.003 0.000 0.305 269 T C 1.245 176.139 174.700 0.322 0.000 1.053 269 T CA -0.885 61.362 62.100 0.244 0.000 1.058 269 T CB 0.944 69.921 68.868 0.182 0.000 0.988 269 T HN 0.337 nan 8.240 nan 0.000 0.539 270 V N 2.005 122.059 119.914 0.232 0.000 2.343 270 V HA -0.142 3.976 4.120 -0.003 0.000 0.247 270 V C 3.075 179.352 176.094 0.306 0.000 1.051 270 V CA 2.287 64.749 62.300 0.271 0.000 1.036 270 V CB -1.689 30.237 31.823 0.170 0.000 0.654 270 V HN 1.089 nan 8.190 nan 0.000 0.451 271 A N -0.831 122.120 122.820 0.218 0.000 1.902 271 A HA -0.287 4.031 4.320 -0.003 0.000 0.217 271 A C 2.182 179.894 177.584 0.213 0.000 1.181 271 A CA 1.936 54.079 52.037 0.176 0.000 0.623 271 A CB -0.483 18.589 19.000 0.120 0.000 0.818 271 A HN 0.613 nan 8.150 nan 0.000 0.443 272 Q N -1.969 117.998 119.800 0.279 0.000 2.084 272 Q HA -0.213 4.125 4.340 -0.003 0.000 0.202 272 Q C 2.005 178.324 176.000 0.532 0.000 0.978 272 Q CA 1.860 57.870 55.803 0.346 0.000 0.844 272 Q CB -0.403 28.530 28.738 0.326 0.000 0.898 272 Q HN 0.855 nan 8.270 nan 0.000 0.426 273 Y N 1.762 122.333 120.300 0.452 0.000 2.097 273 Y HA -0.243 4.305 4.550 -0.004 0.000 0.282 273 Y C 1.787 177.780 175.900 0.155 0.000 1.152 273 Y CA 1.893 60.133 58.100 0.233 0.000 1.136 273 Y CB -0.122 38.446 38.460 0.180 0.000 0.975 273 Y HN 0.067 nan 8.280 nan 0.000 0.498 274 E N 0.203 120.371 120.200 -0.053 0.000 2.077 274 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 274 E C 2.228 178.767 176.600 -0.101 0.000 0.989 274 E CA 1.422 57.711 56.400 -0.186 0.000 0.800 274 E CB -0.208 29.495 29.700 0.004 0.000 0.746 274 E HN 0.456 nan 8.360 nan 0.000 0.452 275 K N 0.459 120.876 120.400 0.028 0.000 2.057 275 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 275 K C 2.020 178.651 176.600 0.052 0.000 1.050 275 K CA 0.985 57.295 56.287 0.039 0.000 0.935 275 K CB -0.176 32.367 32.500 0.072 0.000 0.715 275 K HN 0.044 nan 8.250 nan 0.000 0.439 276 F N 2.235 122.181 119.950 -0.007 0.000 2.134 276 F HA -0.195 4.329 4.527 -0.004 0.000 0.299 276 F C 2.149 177.912 175.800 -0.061 0.000 1.097 276 F CA 1.512 59.530 58.000 0.029 0.000 1.264 276 F CB 0.088 39.173 39.000 0.140 0.000 1.001 276 F HN 0.087 nan 8.300 nan 0.000 0.479 277 E N 0.377 120.553 120.200 -0.040 0.000 2.077 277 E HA -0.258 4.090 4.350 -0.003 0.000 0.193 277 E C 2.134 178.682 176.600 -0.087 0.000 0.989 277 E CA 1.400 57.707 56.400 -0.154 0.000 0.800 277 E CB -0.610 28.838 29.700 -0.420 0.000 0.746 277 E HN 0.632 nan 8.360 nan 0.000 0.452 278 E N 0.778 120.916 120.200 -0.103 0.000 2.058 278 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 278 E C 1.765 178.311 176.600 -0.090 0.000 0.997 278 E CA 1.588 57.942 56.400 -0.077 0.000 0.801 278 E CB -0.030 29.629 29.700 -0.068 0.000 0.746 278 E HN 0.129 nan 8.360 nan 0.000 0.450 279 D N -0.984 119.333 120.400 -0.137 0.000 2.117 279 D HA -0.220 4.418 4.640 -0.003 0.000 0.197 279 D C 1.905 178.055 176.300 -0.251 0.000 0.987 279 D CA 1.214 55.085 54.000 -0.215 0.000 0.829 279 D CB -0.267 40.366 40.800 -0.277 0.000 0.961 279 D HN 0.303 nan 8.370 nan 0.000 0.460 280 Y N 0.327 120.411 120.300 -0.361 0.000 2.128 280 Y HA -0.223 4.325 4.550 -0.004 0.000 0.284 280 Y C 2.138 177.977 175.900 -0.103 0.000 1.154 280 Y CA 1.581 59.543 58.100 -0.230 0.000 1.149 280 Y CB -0.334 38.018 38.460 -0.180 0.000 0.976 280 Y HN -0.081 nan 8.280 nan 0.000 0.505 281 V N 0.750 120.732 119.914 0.113 0.000 2.332 281 V HA -0.343 3.775 4.120 -0.003 0.000 0.248 281 V C 2.183 178.246 176.094 -0.052 0.000 1.055 281 V CA 2.383 64.723 62.300 0.066 0.000 1.038 281 V CB -0.606 31.252 31.823 0.058 0.000 0.651 281 V HN 0.375 nan 8.190 nan 0.000 0.450 282 K N 0.016 120.359 120.400 -0.095 0.000 2.057 282 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 282 K C 2.187 178.694 176.600 -0.155 0.000 1.049 282 K CA 1.439 57.656 56.287 -0.116 0.000 0.931 282 K CB -0.205 32.219 32.500 -0.126 0.000 0.714 282 K HN 0.415 nan 8.250 nan 0.000 0.440 283 K N -0.354 119.900 120.400 -0.243 0.000 2.296 283 K HA 0.078 4.396 4.320 -0.003 0.000 0.200 283 K C 1.532 178.015 176.600 -0.196 0.000 1.048 283 K CA 0.680 56.802 56.287 -0.275 0.000 0.966 283 K CB 0.273 32.469 32.500 -0.508 0.000 0.754 283 K HN 0.070 nan 8.250 nan 0.000 0.466 284 M N -0.175 119.293 119.600 -0.220 0.000 2.333 284 M HA 0.088 4.566 4.480 -0.003 0.000 0.257 284 M C 0.856 177.118 176.300 -0.063 0.000 1.078 284 M CA 0.642 55.842 55.300 -0.168 0.000 1.005 284 M CB 0.414 32.802 32.600 -0.353 0.000 1.444 284 M HN 0.071 nan 8.290 nan 0.000 0.496 285 E N 1.403 121.573 120.200 -0.050 0.000 2.338 285 E HA -0.160 4.187 4.350 -0.003 0.000 0.197 285 E C 0.947 177.544 176.600 -0.006 0.000 1.007 285 E CA 1.033 57.425 56.400 -0.014 0.000 0.849 285 E CB 0.125 29.815 29.700 -0.016 0.000 0.774 285 E HN 0.534 nan 8.360 nan 0.000 0.506 286 D N -0.196 120.195 120.400 -0.014 0.000 2.340 286 D HA -0.032 4.606 4.640 -0.003 0.000 0.220 286 D C 0.374 176.688 176.300 0.023 0.000 1.039 286 D CA 0.156 54.156 54.000 -0.000 0.000 0.866 286 D CB 0.396 41.189 40.800 -0.010 0.000 0.913 286 D HN -0.137 nan 8.370 nan 0.000 0.523 287 S N -0.221 115.492 115.700 0.023 0.000 2.513 287 S HA 0.344 4.812 4.470 -0.003 0.000 0.299 287 S C 0.927 175.548 174.600 0.036 0.000 1.087 287 S CA -0.422 57.805 58.200 0.045 0.000 1.012 287 S CB 1.669 64.872 63.200 0.005 0.000 1.044 287 S HN 0.151 nan 8.310 nan 0.000 0.485 288 T N 2.362 116.983 114.554 0.112 0.000 3.148 288 T HA 0.225 4.572 4.350 -0.003 0.000 0.253 288 T C 0.882 175.518 174.700 -0.107 0.000 1.134 288 T CA 0.023 62.191 62.100 0.112 0.000 1.051 288 T CB -0.525 68.507 68.868 0.274 0.000 0.959 288 T HN 0.518 nan 8.240 nan 0.000 0.525 289 L N 1.979 122.917 121.223 -0.475 0.000 2.540 289 L HA 0.172 4.509 4.340 -0.003 0.000 0.276 289 L C 0.111 176.786 176.870 -0.324 0.000 1.212 289 L CA 0.352 54.706 54.840 -0.811 0.000 0.893 289 L CB 0.304 41.965 42.059 -0.664 0.000 1.138 289 L HN 0.147 nan 8.230 nan 0.000 0.491 290 K N 4.794 124.941 120.400 -0.422 0.000 2.443 290 K HA 0.520 4.838 4.320 -0.003 0.000 0.252 290 K C -1.118 175.248 176.600 -0.389 0.000 0.933 290 K CA -0.492 55.675 56.287 -0.201 0.000 0.792 290 K CB 2.144 34.551 32.500 -0.155 0.000 1.185 290 K HN 0.167 nan 8.250 nan 0.000 0.425 291 F N 0.842 120.792 119.950 0.001 0.000 2.556 291 F HA 0.535 5.060 4.527 -0.004 0.000 0.327 291 F C 0.701 176.496 175.800 -0.009 0.000 1.059 291 F CA -0.868 57.151 58.000 0.031 0.000 0.953 291 F CB 1.721 40.865 39.000 0.239 0.000 1.227 291 F HN 0.100 nan 8.300 nan 0.000 0.478 292 R N 0.500 121.131 120.500 0.218 0.000 2.664 292 R HA 0.657 4.995 4.340 -0.003 0.000 0.286 292 R C -0.644 175.757 176.300 0.168 0.000 0.967 292 R CA -0.779 55.406 56.100 0.142 0.000 0.933 292 R CB 2.044 32.400 30.300 0.092 0.000 1.146 292 R HN 0.802 nan 8.270 nan 0.000 0.468 293 S N 0.000 115.768 115.700 0.113 0.000 2.498 293 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 293 S CA 0.000 58.274 58.200 0.123 0.000 1.107 293 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517