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 2fyu_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 D N -0.459 119.925 120.400 -0.026 0.000 4.018 2 D HA -0.219 4.421 4.640 -0.000 0.000 0.207 2 D C -0.044 176.234 176.300 -0.037 0.000 1.219 2 D CA 2.113 56.096 54.000 -0.027 0.000 2.366 2 D CB -1.026 39.765 40.800 -0.014 0.000 1.202 2 D HN 0.483 nan 8.370 nan 0.000 0.414 3 L N 1.206 122.410 121.223 -0.033 0.000 2.461 3 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 3 L C 0.491 177.309 176.870 -0.085 0.000 1.197 3 L CA 0.746 55.558 54.840 -0.046 0.000 0.836 3 L CB 0.566 42.608 42.059 -0.028 0.000 1.105 3 L HN 0.108 nan 8.230 nan 0.000 0.477 4 E N 2.350 122.473 120.200 -0.128 0.000 2.340 4 E HA 0.496 4.846 4.350 -0.000 0.000 0.273 4 E C -1.501 174.912 176.600 -0.313 0.000 0.891 4 E CA -0.876 55.383 56.400 -0.235 0.000 0.757 4 E CB 3.028 32.550 29.700 -0.297 0.000 1.231 4 E HN 0.301 nan 8.360 nan 0.000 0.439 5 L N 1.502 122.515 121.223 -0.351 0.000 2.365 5 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 5 L C -1.349 175.342 176.870 -0.298 0.000 1.000 5 L CA -0.264 54.373 54.840 -0.337 0.000 0.819 5 L CB 1.476 43.352 42.059 -0.305 0.000 1.284 5 L HN 0.491 nan 8.230 nan 0.000 0.418 6 H N 3.119 122.248 119.070 0.098 0.000 2.457 6 H HA 0.573 5.129 4.556 -0.000 0.000 0.335 6 H C -2.206 173.326 175.328 0.339 0.000 1.115 6 H CA -1.625 54.542 56.048 0.198 0.000 1.219 6 H CB 0.994 30.819 29.762 0.105 0.000 1.471 6 H HN 0.562 nan 8.280 nan 0.000 0.491 7 P HA 0.037 nan 4.420 nan 0.000 0.269 7 P C -2.288 175.196 177.300 0.307 0.000 1.215 7 P CA -1.005 62.386 63.100 0.485 0.000 0.780 7 P CB 0.159 32.103 31.700 0.406 0.000 0.898 8 P HA 0.180 nan 4.420 nan 0.000 0.279 8 P C -0.758 176.492 177.300 -0.083 0.000 1.276 8 P CA -0.416 62.675 63.100 -0.015 0.000 0.801 8 P CB 0.685 32.272 31.700 -0.189 0.000 1.127 9 S N 0.293 115.905 115.700 -0.147 0.000 2.415 9 S HA 0.308 4.778 4.470 -0.000 0.000 0.313 9 S C -0.547 173.904 174.600 -0.248 0.000 1.067 9 S CA -0.201 57.956 58.200 -0.071 0.000 1.099 9 S CB -0.976 62.224 63.200 -0.000 0.000 0.991 9 S HN 0.199 nan 8.310 nan 0.000 0.491 10 Y N 3.845 124.050 120.300 -0.158 0.000 2.359 10 Y HA 0.286 4.836 4.550 -0.000 0.000 0.330 10 Y C -1.786 173.706 175.900 -0.679 0.000 1.143 10 Y CA -2.100 55.662 58.100 -0.563 0.000 1.318 10 Y CB 0.447 38.261 38.460 -1.076 0.000 1.234 10 Y HN 0.421 nan 8.280 nan 0.000 0.522 11 P HA 0.066 nan 4.420 nan 0.000 0.214 11 P C -1.351 175.754 177.300 -0.325 0.000 1.849 11 P CA -0.764 62.170 63.100 -0.277 0.000 1.022 11 P CB -0.564 31.040 31.700 -0.160 0.000 1.912 12 W N 0.622 121.825 121.300 -0.162 0.000 2.391 12 W HA 0.006 4.666 4.660 -0.000 0.000 0.339 12 W C 1.944 178.347 176.519 -0.194 0.000 1.252 12 W CA 0.246 57.422 57.345 -0.283 0.000 1.304 12 W CB -0.745 28.285 29.460 -0.717 0.000 1.179 12 W HN 0.179 nan 8.180 nan 0.000 0.567 13 S N 1.073 116.849 115.700 0.126 0.000 2.520 13 S HA -0.228 4.242 4.470 -0.000 0.000 0.249 13 S C 1.268 176.005 174.600 0.229 0.000 0.983 13 S CA 1.542 59.837 58.200 0.158 0.000 0.958 13 S CB -0.576 62.732 63.200 0.179 0.000 0.750 13 S HN 0.621 nan 8.310 nan 0.000 0.527 14 H N -1.881 117.328 119.070 0.232 0.000 2.785 14 H HA 0.391 4.947 4.556 -0.000 0.000 0.268 14 H C 1.764 177.253 175.328 0.268 0.000 1.153 14 H CA -0.438 55.755 56.048 0.241 0.000 1.111 14 H CB -0.178 29.658 29.762 0.124 0.000 1.633 14 H HN 0.239 nan 8.280 nan 0.000 0.576 15 R N 1.522 122.099 120.500 0.128 0.000 2.055 15 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 15 R C 1.135 177.514 176.300 0.131 0.000 1.143 15 R CA 0.982 57.166 56.100 0.141 0.000 0.945 15 R CB -0.234 30.155 30.300 0.148 0.000 0.841 15 R HN 0.304 nan 8.270 nan 0.000 0.429 16 G N 0.115 108.979 108.800 0.107 0.000 2.664 16 G HA2 0.031 3.991 3.960 -0.000 0.000 0.242 16 G HA3 0.031 3.991 3.960 -0.000 0.000 0.242 16 G C 0.736 175.677 174.900 0.068 0.000 1.225 16 G CA -0.525 44.620 45.100 0.076 0.000 0.849 16 G HN 0.227 nan 8.290 nan 0.000 0.581 17 L N 0.016 121.263 121.223 0.041 0.000 2.127 17 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 17 L C 2.085 178.961 176.870 0.010 0.000 1.089 17 L CA 1.008 55.859 54.840 0.019 0.000 0.757 17 L CB -0.178 41.888 42.059 0.011 0.000 0.899 17 L HN 0.417 nan 8.230 nan 0.000 0.434 18 L N -1.528 119.712 121.223 0.028 0.000 2.769 18 L HA 0.155 4.495 4.340 -0.000 0.000 0.240 18 L C 0.295 177.203 176.870 0.063 0.000 1.163 18 L CA -0.241 54.618 54.840 0.032 0.000 0.962 18 L CB 0.209 42.286 42.059 0.031 0.000 1.258 18 L HN -0.016 nan 8.230 nan 0.000 0.513 19 S N 0.751 116.507 115.700 0.093 0.000 2.404 19 S HA 0.247 4.717 4.470 -0.000 0.000 0.309 19 S C 0.554 175.312 174.600 0.262 0.000 1.076 19 S CA -0.558 57.736 58.200 0.157 0.000 1.095 19 S CB 1.043 64.339 63.200 0.160 0.000 0.972 19 S HN 0.384 nan 8.310 nan 0.000 0.484 20 S N 3.956 119.806 115.700 0.249 0.000 2.576 20 S HA 0.263 4.733 4.470 -0.000 0.000 0.272 20 S C 0.222 175.019 174.600 0.328 0.000 1.352 20 S CA -0.718 57.682 58.200 0.334 0.000 1.021 20 S CB -0.102 63.251 63.200 0.254 0.000 0.887 20 S HN 0.535 nan 8.310 nan 0.000 0.542 21 L N 2.117 123.453 121.223 0.188 0.000 2.525 21 L HA 0.090 4.430 4.340 -0.000 0.000 0.278 21 L C 1.091 177.993 176.870 0.053 0.000 1.218 21 L CA 0.170 54.972 54.840 -0.063 0.000 0.878 21 L CB 0.047 41.847 42.059 -0.432 0.000 1.127 21 L HN 0.723 nan 8.230 nan 0.000 0.492 22 D N 2.381 122.827 120.400 0.077 0.000 2.346 22 D HA -0.033 4.607 4.640 -0.000 0.000 0.260 22 D C 1.026 177.320 176.300 -0.010 0.000 1.252 22 D CA 0.112 54.168 54.000 0.094 0.000 0.895 22 D CB 0.546 41.422 40.800 0.126 0.000 1.097 22 D HN 0.502 nan 8.370 nan 0.000 0.489 23 H N 2.044 121.104 119.070 -0.016 0.000 2.470 23 H HA -0.054 4.502 4.556 -0.000 0.000 0.289 23 H C 1.434 176.706 175.328 -0.093 0.000 1.033 23 H CA 0.942 56.941 56.048 -0.082 0.000 1.331 23 H CB 0.566 30.261 29.762 -0.110 0.000 1.414 23 H HN 0.423 nan 8.280 nan 0.000 0.545 24 T N -0.113 114.471 114.554 0.051 0.000 2.746 24 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 24 T C 2.218 176.927 174.700 0.016 0.000 1.039 24 T CA 1.483 63.587 62.100 0.006 0.000 1.142 24 T CB -0.261 68.624 68.868 0.029 0.000 0.866 24 T HN 0.206 nan 8.240 nan 0.000 0.444 25 S N 0.306 116.038 115.700 0.053 0.000 2.453 25 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 25 S C 1.956 176.607 174.600 0.085 0.000 1.005 25 S CA 0.292 58.546 58.200 0.089 0.000 0.949 25 S CB -0.549 62.732 63.200 0.134 0.000 0.774 25 S HN 0.451 nan 8.310 nan 0.000 0.510 26 I N 0.950 121.532 120.570 0.021 0.000 2.202 26 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 26 I C 2.762 178.919 176.117 0.065 0.000 1.091 26 I CA 1.173 62.513 61.300 0.066 0.000 1.368 26 I CB -0.346 37.550 38.000 -0.174 0.000 1.058 26 I HN 0.251 nan 8.210 nan 0.000 0.410 27 R N 1.120 121.570 120.500 -0.083 0.000 2.083 27 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 27 R C 2.491 178.726 176.300 -0.108 0.000 1.137 27 R CA 1.702 57.682 56.100 -0.200 0.000 0.951 27 R CB -0.129 29.966 30.300 -0.342 0.000 0.851 27 R HN 0.286 nan 8.270 nan 0.000 0.434 28 R N -1.091 119.345 120.500 -0.107 0.000 2.115 28 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 28 R C 2.288 178.501 176.300 -0.145 0.000 1.111 28 R CA 1.230 57.220 56.100 -0.184 0.000 0.976 28 R CB -0.298 29.977 30.300 -0.042 0.000 0.870 28 R HN 0.372 nan 8.270 nan 0.000 0.445 29 G N 0.322 109.091 108.800 -0.051 0.000 2.408 29 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 29 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 29 G C 1.176 175.782 174.900 -0.491 0.000 1.156 29 G CA -0.028 45.044 45.100 -0.048 0.000 0.793 29 G HN 0.237 nan 8.290 nan 0.000 0.535 30 F N 1.664 120.996 119.950 -1.029 0.000 2.091 30 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 30 F C 2.818 178.343 175.800 -0.458 0.000 1.103 30 F CA 2.248 59.558 58.000 -1.150 0.000 1.228 30 F CB -0.387 38.299 39.000 -0.522 0.000 0.984 30 F HN 0.208 nan 8.300 nan 0.000 0.477 31 Q N -0.182 119.314 119.800 -0.506 0.000 2.135 31 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 31 Q C 2.242 177.980 176.000 -0.436 0.000 0.981 31 Q CA 2.275 57.790 55.803 -0.479 0.000 0.856 31 Q CB -0.418 28.125 28.738 -0.326 0.000 0.902 31 Q HN 0.428 nan 8.270 nan 0.000 0.425 32 V N -0.135 119.590 119.914 -0.315 0.000 2.343 32 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 32 V C 1.864 177.823 176.094 -0.225 0.000 1.051 32 V CA 1.935 64.124 62.300 -0.185 0.000 1.036 32 V CB -0.823 30.976 31.823 -0.040 0.000 0.654 32 V HN 0.381 nan 8.190 nan 0.000 0.451 33 Y N 1.188 121.266 120.300 -0.371 0.000 2.114 33 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 33 Y C 2.695 178.371 175.900 -0.372 0.000 1.143 33 Y CA 2.122 60.045 58.100 -0.295 0.000 1.135 33 Y CB -0.340 38.014 38.460 -0.176 0.000 0.980 33 Y HN 0.062 nan 8.280 nan 0.000 0.499 34 K N -0.352 119.488 120.400 -0.934 0.000 2.032 34 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 34 K C 2.143 178.421 176.600 -0.537 0.000 1.048 34 K CA 2.101 57.894 56.287 -0.825 0.000 0.927 34 K CB -0.114 31.844 32.500 -0.904 0.000 0.712 34 K HN 0.360 nan 8.250 nan 0.000 0.441 35 Q N -0.486 119.059 119.800 -0.425 0.000 2.049 35 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 35 Q C 1.876 177.737 176.000 -0.231 0.000 0.971 35 Q CA 1.306 56.946 55.803 -0.272 0.000 0.833 35 Q CB 0.412 29.028 28.738 -0.203 0.000 0.896 35 Q HN 0.118 nan 8.270 nan 0.000 0.434 36 V N -1.780 117.994 119.914 -0.233 0.000 2.743 36 V HA -0.090 4.030 4.120 -0.000 0.000 0.237 36 V C 1.943 177.953 176.094 -0.141 0.000 1.113 36 V CA 1.071 63.282 62.300 -0.149 0.000 1.141 36 V CB -0.057 31.713 31.823 -0.088 0.000 0.873 36 V HN 0.411 nan 8.190 nan 0.000 0.486 37 C N 1.132 120.328 119.300 -0.173 0.000 2.492 37 C HA -0.000 4.460 4.460 -0.000 0.000 0.279 37 C C 3.115 178.037 174.990 -0.114 0.000 1.335 37 C CA 0.562 59.568 59.018 -0.020 0.000 1.734 37 C CB -1.124 26.729 27.740 0.188 0.000 2.027 37 C HN 0.648 nan 8.230 nan 0.000 0.496 38 S N 2.960 118.338 115.700 -0.538 0.000 2.442 38 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 38 S C 1.747 176.213 174.600 -0.225 0.000 1.007 38 S CA 1.618 59.521 58.200 -0.494 0.000 0.965 38 S CB -0.907 61.815 63.200 -0.798 0.000 0.773 38 S HN 0.800 nan 8.310 nan 0.000 0.504 39 S N -0.269 115.304 115.700 -0.212 0.000 2.442 39 S HA -0.019 4.451 4.470 -0.000 0.000 0.236 39 S C 1.734 176.225 174.600 -0.181 0.000 1.007 39 S CA 0.817 58.906 58.200 -0.185 0.000 0.965 39 S CB -0.862 62.250 63.200 -0.146 0.000 0.773 39 S HN 0.646 nan 8.310 nan 0.000 0.504 40 C N -0.079 119.161 119.300 -0.100 0.000 3.294 40 C HA 0.407 4.867 4.460 -0.000 0.000 0.441 40 C C 0.302 175.260 174.990 -0.053 0.000 1.364 40 C CA -0.423 58.574 59.018 -0.036 0.000 2.059 40 C CB -0.389 27.291 27.740 -0.100 0.000 2.925 40 C HN 0.572 nan 8.230 nan 0.000 0.633 41 H N 1.639 120.804 119.070 0.159 0.000 2.504 41 H HA 0.305 4.861 4.556 -0.000 0.000 0.322 41 H C 0.153 175.651 175.328 0.283 0.000 1.055 41 H CA 0.218 56.412 56.048 0.243 0.000 1.231 41 H CB 1.540 31.480 29.762 0.296 0.000 1.417 41 H HN 0.375 nan 8.280 nan 0.000 0.472 42 S N 2.811 118.724 115.700 0.354 0.000 2.562 42 S HA 0.179 4.649 4.470 -0.000 0.000 0.281 42 S C 0.526 175.280 174.600 0.257 0.000 1.333 42 S CA -0.628 57.737 58.200 0.276 0.000 1.052 42 S CB 0.955 64.256 63.200 0.169 0.000 0.884 42 S HN 0.695 nan 8.310 nan 0.000 0.506 43 M N 2.369 122.101 119.600 0.221 0.000 2.389 43 M HA 0.258 4.738 4.480 -0.000 0.000 0.206 43 M C -0.564 175.733 176.300 -0.006 0.000 0.976 43 M CA -0.368 54.962 55.300 0.049 0.000 0.648 43 M CB 0.491 33.023 32.600 -0.112 0.000 1.474 43 M HN 0.696 nan 8.290 nan 0.000 0.398 44 D N 0.820 121.123 120.400 -0.162 0.000 2.310 44 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 44 D C 0.407 176.376 176.300 -0.552 0.000 0.965 44 D CA 1.589 55.353 54.000 -0.394 0.000 0.879 44 D CB 0.102 40.514 40.800 -0.646 0.000 0.921 44 D HN 0.622 nan 8.370 nan 0.000 0.510 45 Y N -0.621 119.607 120.300 -0.121 0.000 2.557 45 Y HA 0.237 4.787 4.550 -0.000 0.000 0.247 45 Y C 0.181 176.066 175.900 -0.025 0.000 1.164 45 Y CA -0.466 57.562 58.100 -0.120 0.000 1.218 45 Y CB 1.113 39.459 38.460 -0.191 0.000 1.210 45 Y HN -0.308 nan 8.280 nan 0.000 0.529 46 V N 1.052 120.954 119.914 -0.019 0.000 2.448 46 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 46 V C 0.073 175.731 176.094 -0.727 0.000 1.025 46 V CA -0.997 61.112 62.300 -0.319 0.000 0.859 46 V CB 1.060 32.499 31.823 -0.640 0.000 0.988 46 V HN 0.205 nan 8.190 nan 0.000 0.431 47 A N 3.094 125.533 122.820 -0.634 0.000 2.288 47 A HA 0.733 5.053 4.320 -0.000 0.000 0.328 47 A C 0.179 177.425 177.584 -0.563 0.000 1.123 47 A CA -0.424 51.079 52.037 -0.890 0.000 0.861 47 A CB 0.598 18.853 19.000 -1.242 0.000 1.272 47 A HN 0.756 nan 8.150 nan 0.000 0.490 48 Y N 0.183 120.431 120.300 -0.086 0.000 2.293 48 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 48 Y C 2.575 178.445 175.900 -0.049 0.000 1.137 48 Y CA 2.062 60.214 58.100 0.087 0.000 1.202 48 Y CB -0.244 38.265 38.460 0.081 0.000 0.990 48 Y HN 0.816 nan 8.280 nan 0.000 0.537 49 R N -0.392 120.081 120.500 -0.046 0.000 2.152 49 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 49 R C 1.338 177.624 176.300 -0.022 0.000 1.117 49 R CA 2.127 58.175 56.100 -0.086 0.000 0.981 49 R CB -1.211 28.995 30.300 -0.157 0.000 0.870 49 R HN 0.436 nan 8.270 nan 0.000 0.451 50 H N 0.642 119.743 119.070 0.052 0.000 2.421 50 H HA 0.020 4.576 4.556 -0.000 0.000 0.298 50 H C 1.821 177.325 175.328 0.294 0.000 1.087 50 H CA 1.305 57.465 56.048 0.187 0.000 1.330 50 H CB 0.007 29.867 29.762 0.163 0.000 1.388 50 H HN 0.118 nan 8.280 nan 0.000 0.526 51 L N 0.022 121.409 121.223 0.274 0.000 2.291 51 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 51 L C 2.149 179.059 176.870 0.066 0.000 1.120 51 L CA 0.211 55.103 54.840 0.086 0.000 0.799 51 L CB -0.187 41.909 42.059 0.062 0.000 0.925 51 L HN 0.155 nan 8.230 nan 0.000 0.446 52 V N 0.527 120.496 119.914 0.091 0.000 2.343 52 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 52 V C 2.662 178.779 176.094 0.038 0.000 1.051 52 V CA 2.038 64.377 62.300 0.065 0.000 1.036 52 V CB -1.284 30.570 31.823 0.050 0.000 0.654 52 V HN 0.566 nan 8.190 nan 0.000 0.451 53 G N -0.731 108.099 108.800 0.051 0.000 2.432 53 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 53 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 53 G C 1.467 176.345 174.900 -0.036 0.000 1.135 53 G CA 1.516 46.630 45.100 0.023 0.000 0.767 53 G HN 0.429 nan 8.290 nan 0.000 0.550 54 V N -0.632 119.247 119.914 -0.058 0.000 2.854 54 V HA 0.030 4.150 4.120 -0.000 0.000 0.236 54 V C 2.316 178.361 176.094 -0.082 0.000 1.157 54 V CA 1.457 63.700 62.300 -0.095 0.000 1.187 54 V CB 0.564 32.140 31.823 -0.412 0.000 0.949 54 V HN 0.637 nan 8.190 nan 0.000 0.488 55 C N -3.226 115.958 119.300 -0.194 0.000 4.111 55 C HA 0.497 4.957 4.460 -0.000 0.000 0.443 55 C C 0.470 175.121 174.990 -0.565 0.000 1.586 55 C CA -0.556 58.262 59.018 -0.334 0.000 2.085 55 C CB -0.597 26.908 27.740 -0.392 0.000 3.126 55 C HN 0.352 nan 8.230 nan 0.000 0.684 56 Y N 2.367 122.597 120.300 -0.117 0.000 2.630 56 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 56 Y C 0.927 176.788 175.900 -0.066 0.000 1.051 56 Y CA -0.143 57.902 58.100 -0.091 0.000 1.121 56 Y CB 0.956 39.347 38.460 -0.115 0.000 1.299 56 Y HN 0.147 nan 8.280 nan 0.000 0.498 57 T N -2.779 111.855 114.554 0.134 0.000 2.882 57 T HA 0.142 4.492 4.350 -0.000 0.000 0.287 57 T C 1.016 175.754 174.700 0.063 0.000 1.014 57 T CA -0.552 61.589 62.100 0.068 0.000 1.049 57 T CB 1.177 70.070 68.868 0.042 0.000 1.001 57 T HN 0.832 nan 8.240 nan 0.000 0.525 58 E N 0.562 120.780 120.200 0.031 0.000 2.086 58 E HA -0.275 4.075 4.350 -0.000 0.000 0.200 58 E C 1.433 178.033 176.600 0.000 0.000 1.012 58 E CA 1.952 58.360 56.400 0.014 0.000 0.812 58 E CB -0.067 29.637 29.700 0.007 0.000 0.743 58 E HN 0.678 nan 8.360 nan 0.000 0.453 59 D N -0.114 120.287 120.400 0.002 0.000 2.117 59 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 59 D C 1.843 178.131 176.300 -0.020 0.000 0.982 59 D CA 0.912 54.906 54.000 -0.010 0.000 0.828 59 D CB -0.162 40.636 40.800 -0.003 0.000 0.967 59 D HN 0.279 nan 8.370 nan 0.000 0.464 60 E N 0.547 120.749 120.200 0.003 0.000 2.058 60 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 60 E C 2.060 178.573 176.600 -0.144 0.000 0.997 60 E CA 1.165 57.556 56.400 -0.015 0.000 0.801 60 E CB 0.024 29.808 29.700 0.139 0.000 0.746 60 E HN 0.179 nan 8.360 nan 0.000 0.450 61 A N 0.826 123.573 122.820 -0.122 0.000 1.929 61 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 61 A C 1.970 179.479 177.584 -0.125 0.000 1.176 61 A CA 0.931 52.873 52.037 -0.158 0.000 0.628 61 A CB -0.218 18.756 19.000 -0.044 0.000 0.816 61 A HN 0.002 nan 8.150 nan 0.000 0.444 62 K N -0.149 120.193 120.400 -0.096 0.000 2.044 62 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 62 K C 2.210 178.719 176.600 -0.150 0.000 1.049 62 K CA 1.427 57.646 56.287 -0.114 0.000 0.927 62 K CB -0.344 32.114 32.500 -0.070 0.000 0.713 62 K HN 0.434 nan 8.250 nan 0.000 0.443 63 A N 0.875 123.619 122.820 -0.128 0.000 1.969 63 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 63 A C 2.163 179.652 177.584 -0.157 0.000 1.169 63 A CA 1.064 53.028 52.037 -0.122 0.000 0.635 63 A CB -0.367 18.582 19.000 -0.085 0.000 0.810 63 A HN 0.219 nan 8.150 nan 0.000 0.445 64 L N -0.881 120.222 121.223 -0.200 0.000 2.072 64 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 64 L C 3.030 179.715 176.870 -0.308 0.000 1.079 64 L CA 0.972 55.702 54.840 -0.182 0.000 0.752 64 L CB -0.457 41.488 42.059 -0.189 0.000 0.906 64 L HN 0.381 nan 8.230 nan 0.000 0.436 65 A N -0.177 122.259 122.820 -0.640 0.000 1.933 65 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 65 A C 2.169 179.461 177.584 -0.487 0.000 1.175 65 A CA 1.721 53.111 52.037 -1.078 0.000 0.628 65 A CB -0.441 17.943 19.000 -1.026 0.000 0.814 65 A HN 0.393 nan 8.150 nan 0.000 0.444 66 E N -0.403 119.621 120.200 -0.294 0.000 2.204 66 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 66 E C 1.826 178.348 176.600 -0.129 0.000 0.990 66 E CA 1.159 57.457 56.400 -0.170 0.000 0.821 66 E CB -0.112 29.514 29.700 -0.124 0.000 0.750 66 E HN 0.736 nan 8.360 nan 0.000 0.477 67 E N -0.537 119.582 120.200 -0.136 0.000 2.209 67 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 67 E C -0.118 176.438 176.600 -0.073 0.000 0.993 67 E CA 0.653 56.999 56.400 -0.091 0.000 0.819 67 E CB 0.347 30.000 29.700 -0.079 0.000 0.745 67 E HN 0.015 nan 8.360 nan 0.000 0.477 68 V N 0.577 120.442 119.914 -0.082 0.000 2.769 68 V HA 0.331 4.451 4.120 -0.000 0.000 0.312 68 V C -0.224 175.851 176.094 -0.031 0.000 1.058 68 V CA -0.911 61.366 62.300 -0.038 0.000 0.952 68 V CB 1.875 33.709 31.823 0.018 0.000 1.019 68 V HN -0.083 nan 8.190 nan 0.000 0.445 69 E N 0.932 121.127 120.200 -0.008 0.000 2.204 69 E HA 0.526 4.876 4.350 -0.000 0.000 0.276 69 E C 0.097 176.708 176.600 0.018 0.000 0.974 69 E CA -0.359 56.044 56.400 0.005 0.000 0.815 69 E CB 2.103 31.808 29.700 0.009 0.000 1.119 69 E HN 0.402 nan 8.360 nan 0.000 0.393 70 V N 1.862 121.786 119.914 0.017 0.000 2.743 70 V HA 0.085 4.205 4.120 -0.000 0.000 0.237 70 V C -0.049 176.041 176.094 -0.006 0.000 1.113 70 V CA 0.310 62.624 62.300 0.023 0.000 1.141 70 V CB -0.082 31.761 31.823 0.033 0.000 0.873 70 V HN 0.838 nan 8.190 nan 0.000 0.486 71 Q N 1.077 120.847 119.800 -0.050 0.000 2.476 71 Q HA -0.157 4.183 4.340 -0.000 0.000 0.256 71 Q C -1.145 174.729 176.000 -0.210 0.000 1.269 71 Q CA 0.247 55.972 55.803 -0.131 0.000 0.627 71 Q CB -0.442 28.243 28.738 -0.089 0.000 0.751 71 Q HN 0.569 nan 8.270 nan 0.000 0.317 72 D N 1.685 121.809 120.400 -0.460 0.000 2.198 72 D HA 0.564 5.204 4.640 -0.000 0.000 0.247 72 D C 0.402 176.327 176.300 -0.624 0.000 1.010 72 D CA 0.570 54.243 54.000 -0.545 0.000 0.880 72 D CB 1.219 41.642 40.800 -0.630 0.000 1.209 72 D HN 0.562 nan 8.370 nan 0.000 0.451 73 G N 2.193 110.806 108.800 -0.310 0.000 2.614 73 G HA2 0.313 4.273 3.960 -0.000 0.000 0.239 73 G HA3 0.313 4.273 3.960 -0.000 0.000 0.239 73 G C -2.294 172.543 174.900 -0.106 0.000 1.240 73 G CA -0.626 44.369 45.100 -0.175 0.000 0.842 73 G HN 0.343 nan 8.290 nan 0.000 0.584 74 P HA 0.137 nan 4.420 nan 0.000 0.276 74 P C 0.074 177.515 177.300 0.234 0.000 1.244 74 P CA -0.766 62.411 63.100 0.129 0.000 0.801 74 P CB 0.960 32.709 31.700 0.082 0.000 1.006 75 N N 0.503 119.387 118.700 0.308 0.000 2.443 75 N HA 0.026 4.766 4.740 -0.000 0.000 0.294 75 N C 1.144 176.710 175.510 0.093 0.000 1.289 75 N CA -0.314 52.833 53.050 0.162 0.000 0.966 75 N CB 0.358 38.890 38.487 0.076 0.000 1.122 75 N HN 0.392 nan 8.380 nan 0.000 0.569 76 E N -0.179 120.053 120.200 0.052 0.000 2.209 76 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 76 E C 0.633 177.253 176.600 0.034 0.000 0.993 76 E CA 1.320 57.742 56.400 0.036 0.000 0.819 76 E CB 0.145 29.857 29.700 0.019 0.000 0.745 76 E HN 0.427 nan 8.360 nan 0.000 0.477 77 D N -0.810 119.613 120.400 0.039 0.000 2.183 77 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 77 D C 0.676 177.002 176.300 0.042 0.000 0.969 77 D CA 1.221 55.243 54.000 0.036 0.000 0.842 77 D CB 0.191 41.012 40.800 0.034 0.000 0.957 77 D HN 0.304 nan 8.370 nan 0.000 0.484 78 G N 2.134 110.968 108.800 0.057 0.000 2.898 78 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.267 78 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.267 78 G C 0.469 175.401 174.900 0.054 0.000 1.061 78 G CA 0.460 45.591 45.100 0.052 0.000 1.230 78 G HN 0.438 nan 8.290 nan 0.000 0.569 79 E N 0.423 120.668 120.200 0.075 0.000 2.564 79 E HA 0.382 4.732 4.350 -0.000 0.000 0.203 79 E C 0.896 177.544 176.600 0.080 0.000 0.867 79 E CA -0.101 56.354 56.400 0.091 0.000 1.250 79 E CB 0.156 29.937 29.700 0.135 0.000 1.215 79 E HN 0.896 nan 8.360 nan 0.000 0.566 80 M N 1.734 121.372 119.600 0.064 0.000 4.035 80 M HA -0.169 4.311 4.480 -0.000 0.000 0.157 80 M C -0.798 175.531 176.300 0.050 0.000 1.531 80 M CA 0.414 55.700 55.300 -0.023 0.000 1.094 80 M CB -0.846 31.724 32.600 -0.051 0.000 1.345 80 M HN 0.451 nan 8.290 nan 0.000 0.204 81 F N 1.892 121.848 119.950 0.011 0.000 2.450 81 F HA 0.934 5.461 4.527 -0.000 0.000 0.328 81 F C 0.219 176.025 175.800 0.009 0.000 1.068 81 F CA -1.464 56.541 58.000 0.008 0.000 1.007 81 F CB 0.952 39.955 39.000 0.005 0.000 1.251 81 F HN 0.306 nan 8.300 nan 0.000 0.492 82 M N 2.173 121.902 119.600 0.214 0.000 2.314 82 M HA 0.437 4.917 4.480 -0.000 0.000 0.342 82 M C -0.582 175.858 176.300 0.233 0.000 1.171 82 M CA -0.283 55.090 55.300 0.121 0.000 1.098 82 M CB 1.707 34.352 32.600 0.076 0.000 1.559 82 M HN 0.911 nan 8.290 nan 0.000 0.459 83 R N 2.924 123.501 120.500 0.129 0.000 2.628 83 R HA 0.434 4.774 4.340 -0.000 0.000 0.288 83 R C -1.948 174.392 176.300 0.066 0.000 0.980 83 R CA -1.242 54.949 56.100 0.152 0.000 0.891 83 R CB 2.030 32.404 30.300 0.122 0.000 1.188 83 R HN 0.280 nan 8.270 nan 0.000 0.450 84 P HA -0.032 nan 4.420 nan 0.000 0.221 84 P C 0.066 177.343 177.300 -0.037 0.000 1.145 84 P CA 1.378 64.479 63.100 0.001 0.000 0.795 84 P CB 0.121 31.819 31.700 -0.003 0.000 0.775 85 G N -0.736 108.044 108.800 -0.033 0.000 2.907 85 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 85 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 85 G C -0.279 174.549 174.900 -0.121 0.000 1.115 85 G CA -0.428 44.622 45.100 -0.083 0.000 0.760 85 G HN 0.140 nan 8.290 nan 0.000 0.620 86 K N 0.571 120.902 120.400 -0.115 0.000 4.399 86 K HA 0.737 5.057 4.320 -0.000 0.000 0.226 86 K C 1.381 177.926 176.600 -0.092 0.000 1.205 86 K CA 0.248 56.488 56.287 -0.078 0.000 1.822 86 K CB 0.309 32.795 32.500 -0.023 0.000 2.605 86 K HN 0.453 nan 8.250 nan 0.000 0.531 87 L N -0.410 120.797 121.223 -0.028 0.000 3.188 87 L HA -0.025 4.315 4.340 -0.000 0.000 0.327 87 L C 1.759 178.628 176.870 -0.001 0.000 1.009 87 L CA 0.311 55.162 54.840 0.018 0.000 1.373 87 L CB 0.374 42.427 42.059 -0.010 0.000 2.331 87 L HN 0.330 nan 8.230 nan 0.000 0.594 88 S N -0.190 115.489 115.700 -0.035 0.000 2.442 88 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 88 S C 0.349 174.888 174.600 -0.103 0.000 1.007 88 S CA 0.676 58.826 58.200 -0.083 0.000 0.965 88 S CB -1.003 62.181 63.200 -0.026 0.000 0.773 88 S HN 0.473 nan 8.310 nan 0.000 0.504 89 D N 0.623 121.039 120.400 0.027 0.000 2.345 89 D HA 0.356 4.996 4.640 -0.000 0.000 0.247 89 D C -0.553 175.815 176.300 0.114 0.000 1.108 89 D CA -0.488 53.589 54.000 0.128 0.000 0.894 89 D CB 0.073 40.989 40.800 0.193 0.000 1.203 89 D HN 0.286 nan 8.370 nan 0.000 0.430 90 Y N 0.322 120.718 120.300 0.159 0.000 2.301 90 Y HA 0.215 4.765 4.550 -0.000 0.000 0.328 90 Y C 0.707 176.764 175.900 0.262 0.000 1.242 90 Y CA -0.580 57.578 58.100 0.096 0.000 1.323 90 Y CB 0.590 39.057 38.460 0.012 0.000 1.266 90 Y HN 0.306 nan 8.280 nan 0.000 0.527 91 F N 3.450 123.478 119.950 0.129 0.000 2.607 91 F HA 0.004 4.531 4.527 -0.000 0.000 0.374 91 F C -1.241 174.675 175.800 0.192 0.000 1.104 91 F CA -1.602 56.468 58.000 0.116 0.000 1.296 91 F CB 0.472 39.559 39.000 0.145 0.000 1.085 91 F HN 0.467 nan 8.300 nan 0.000 0.584 92 P HA -0.042 nan 4.420 nan 0.000 0.241 92 P C -0.979 176.408 177.300 0.145 0.000 1.191 92 P CA 0.371 63.612 63.100 0.236 0.000 0.771 92 P CB 0.155 31.957 31.700 0.170 0.000 0.929 93 K N -0.447 120.038 120.400 0.142 0.000 6.958 93 K HA -0.089 4.231 4.320 -0.000 0.000 0.778 93 K C -1.706 174.874 176.600 -0.033 0.000 2.415 93 K CA 0.016 56.347 56.287 0.073 0.000 1.749 93 K CB -0.727 31.811 32.500 0.063 0.000 2.102 93 K HN 0.141 nan 8.250 nan 0.000 0.285 94 P HA -0.125 nan 4.420 nan 0.000 0.222 94 P C -0.419 176.474 177.300 -0.678 0.000 1.153 94 P CA 1.396 64.210 63.100 -0.477 0.000 0.798 94 P CB 0.163 31.457 31.700 -0.676 0.000 0.796 95 Y N -0.839 119.474 120.300 0.022 0.000 2.477 95 Y HA 0.336 4.886 4.550 -0.000 0.000 0.347 95 Y C -1.259 174.650 175.900 0.015 0.000 0.981 95 Y CA -2.215 55.893 58.100 0.013 0.000 1.033 95 Y CB 0.988 39.452 38.460 0.007 0.000 1.245 95 Y HN -0.270 nan 8.280 nan 0.000 0.455 96 P HA -0.046 nan 4.420 nan 0.000 0.219 96 P C -0.759 176.593 177.300 0.085 0.000 1.150 96 P CA 1.111 64.269 63.100 0.095 0.000 0.814 96 P CB 0.567 32.310 31.700 0.071 0.000 0.787 97 N N -0.835 117.923 118.700 0.098 0.000 2.381 97 N HA 0.245 4.985 4.740 -0.000 0.000 0.294 97 N C -2.128 173.405 175.510 0.040 0.000 1.216 97 N CA -1.867 51.216 53.050 0.054 0.000 0.803 97 N CB 1.001 39.505 38.487 0.028 0.000 1.372 97 N HN -0.212 nan 8.380 nan 0.000 0.500 98 P HA -0.191 nan 4.420 nan 0.000 0.216 98 P C 0.479 177.737 177.300 -0.070 0.000 1.150 98 P CA 1.448 64.535 63.100 -0.021 0.000 0.837 98 P CB 0.249 31.948 31.700 -0.000 0.000 0.786 99 E N 0.608 120.780 120.200 -0.047 0.000 2.072 99 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 99 E C 2.136 178.680 176.600 -0.093 0.000 0.985 99 E CA 1.337 57.704 56.400 -0.056 0.000 0.801 99 E CB -1.243 28.442 29.700 -0.025 0.000 0.750 99 E HN 0.189 nan 8.360 nan 0.000 0.452 100 A N 2.113 124.882 122.820 -0.085 0.000 1.940 100 A HA -0.037 4.282 4.320 -0.000 0.000 0.219 100 A C 2.522 179.841 177.584 -0.442 0.000 1.176 100 A CA 2.104 54.076 52.037 -0.107 0.000 0.631 100 A CB -0.657 18.377 19.000 0.056 0.000 0.814 100 A HN 0.327 nan 8.150 nan 0.000 0.446 101 A N -0.233 122.169 122.820 -0.695 0.000 1.902 101 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 101 A C 2.271 179.526 177.584 -0.549 0.000 1.181 101 A CA 1.546 52.913 52.037 -1.117 0.000 0.623 101 A CB -0.445 18.177 19.000 -0.630 0.000 0.818 101 A HN 0.553 nan 8.150 nan 0.000 0.443 102 R N -0.760 119.567 120.500 -0.289 0.000 2.090 102 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 102 R C 2.490 178.716 176.300 -0.123 0.000 1.110 102 R CA 1.060 57.068 56.100 -0.153 0.000 0.973 102 R CB -0.424 29.824 30.300 -0.087 0.000 0.869 102 R HN 0.511 nan 8.270 nan 0.000 0.440 103 A N 1.260 124.003 122.820 -0.127 0.000 1.933 103 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 103 A C 2.328 179.876 177.584 -0.059 0.000 1.175 103 A CA 1.706 53.699 52.037 -0.074 0.000 0.628 103 A CB -0.481 18.489 19.000 -0.051 0.000 0.814 103 A HN 0.389 nan 8.150 nan 0.000 0.444 104 A N -0.272 122.489 122.820 -0.099 0.000 1.929 104 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 104 A C 1.574 179.147 177.584 -0.019 0.000 1.176 104 A CA 1.252 53.274 52.037 -0.025 0.000 0.628 104 A CB -0.322 18.712 19.000 0.056 0.000 0.816 104 A HN 0.543 nan 8.150 nan 0.000 0.444 105 N N 0.472 119.134 118.700 -0.063 0.000 2.320 105 N HA 0.019 4.759 4.740 -0.000 0.000 0.237 105 N C -0.465 175.045 175.510 0.000 0.000 1.129 105 N CA -0.078 52.957 53.050 -0.024 0.000 0.854 105 N CB -0.066 38.390 38.487 -0.052 0.000 1.083 105 N HN 0.433 nan 8.380 nan 0.000 0.504 106 N N 0.740 119.439 118.700 -0.002 0.000 2.705 106 N HA -0.231 4.509 4.740 -0.000 0.000 0.255 106 N C 0.911 176.423 175.510 0.003 0.000 1.008 106 N CA 0.888 53.941 53.050 0.005 0.000 0.742 106 N CB -0.834 37.665 38.487 0.020 0.000 0.906 106 N HN 0.648 nan 8.380 nan 0.000 0.541 107 G N -1.534 107.258 108.800 -0.012 0.000 2.284 107 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.230 107 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.230 107 G C 0.205 175.102 174.900 -0.004 0.000 1.021 107 G CA 0.608 45.703 45.100 -0.008 0.000 0.619 107 G HN 1.145 nan 8.290 nan 0.000 0.510 108 A N 0.328 123.150 122.820 0.003 0.000 2.401 108 A HA 0.707 5.027 4.320 -0.000 0.000 0.259 108 A C 0.087 177.660 177.584 -0.018 0.000 1.103 108 A CA 0.289 52.336 52.037 0.015 0.000 0.789 108 A CB 0.897 19.917 19.000 0.033 0.000 1.035 108 A HN 1.581 nan 8.150 nan 0.000 0.491 109 L N 5.421 126.647 121.223 0.004 0.000 2.255 109 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 109 L C -2.020 174.871 176.870 0.036 0.000 1.046 109 L CA -1.644 53.190 54.840 -0.011 0.000 0.816 109 L CB 0.863 42.928 42.059 0.009 0.000 1.197 109 L HN 0.461 nan 8.230 nan 0.000 0.427 110 P HA 0.207 nan 4.420 nan 0.000 0.264 110 P C -2.588 174.834 177.300 0.203 0.000 1.229 110 P CA -0.890 62.242 63.100 0.053 0.000 0.780 110 P CB -0.089 31.464 31.700 -0.245 0.000 0.808 111 P HA 0.089 nan 4.420 nan 0.000 0.272 111 P C 0.173 177.659 177.300 0.311 0.000 1.223 111 P CA -0.105 63.146 63.100 0.252 0.000 0.784 111 P CB 0.504 32.333 31.700 0.214 0.000 0.923 112 D N 1.237 121.767 120.400 0.217 0.000 2.506 112 D HA -0.058 4.582 4.640 -0.000 0.000 0.234 112 D C 0.348 176.727 176.300 0.131 0.000 1.143 112 D CA 0.288 54.396 54.000 0.181 0.000 0.871 112 D CB 0.670 41.543 40.800 0.122 0.000 1.190 112 D HN 0.136 nan 8.370 nan 0.000 0.459 113 L N 2.965 124.235 121.223 0.079 0.000 2.693 113 L HA 0.042 4.382 4.340 -0.000 0.000 0.235 113 L C 2.223 179.036 176.870 -0.094 0.000 1.127 113 L CA 0.288 55.118 54.840 -0.016 0.000 0.914 113 L CB 0.012 42.041 42.059 -0.049 0.000 1.193 113 L HN 0.304 nan 8.230 nan 0.000 0.502 114 S N -0.757 114.883 115.700 -0.100 0.000 2.370 114 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 114 S C 1.235 175.592 174.600 -0.406 0.000 1.033 114 S CA 1.628 59.666 58.200 -0.269 0.000 1.011 114 S CB -0.263 62.843 63.200 -0.155 0.000 0.852 114 S HN 0.498 nan 8.310 nan 0.000 0.457 115 Y N -0.420 119.848 120.300 -0.054 0.000 2.612 115 Y HA 0.401 4.951 4.550 -0.000 0.000 0.250 115 Y C 1.564 177.427 175.900 -0.062 0.000 1.175 115 Y CA -0.492 57.560 58.100 -0.081 0.000 1.205 115 Y CB 0.346 38.764 38.460 -0.069 0.000 1.201 115 Y HN 0.137 nan 8.280 nan 0.000 0.532 116 I N -0.413 120.203 120.570 0.077 0.000 2.361 116 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 116 I C 1.907 178.067 176.117 0.073 0.000 1.133 116 I CA 1.207 62.553 61.300 0.077 0.000 1.413 116 I CB -0.269 37.766 38.000 0.060 0.000 1.073 116 I HN 0.098 nan 8.210 nan 0.000 0.424 117 V N 1.156 121.088 119.914 0.030 0.000 2.261 117 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 117 V C 2.540 178.639 176.094 0.008 0.000 1.047 117 V CA 1.673 63.982 62.300 0.014 0.000 1.015 117 V CB -0.640 31.148 31.823 -0.059 0.000 0.642 117 V HN 0.378 nan 8.190 nan 0.000 0.446 118 R N -0.115 120.392 120.500 0.012 0.000 2.235 118 R HA 0.074 4.414 4.340 -0.000 0.000 0.213 118 R C 1.935 178.199 176.300 -0.061 0.000 1.059 118 R CA 1.081 57.172 56.100 -0.015 0.000 0.997 118 R CB -0.298 30.015 30.300 0.022 0.000 0.884 118 R HN 0.514 nan 8.270 nan 0.000 0.462 119 A N 0.893 123.699 122.820 -0.024 0.000 2.275 119 A HA 0.108 4.428 4.320 -0.000 0.000 0.212 119 A C 0.303 177.841 177.584 -0.076 0.000 1.201 119 A CA 0.098 52.106 52.037 -0.048 0.000 0.843 119 A CB 0.278 19.287 19.000 0.015 0.000 0.873 119 A HN -0.044 nan 8.150 nan 0.000 0.492 120 R N 0.140 120.593 120.500 -0.078 0.000 2.628 120 R HA 0.339 4.679 4.340 -0.000 0.000 0.288 120 R C -1.452 174.767 176.300 -0.135 0.000 0.980 120 R CA -0.671 55.353 56.100 -0.126 0.000 0.891 120 R CB 0.567 30.827 30.300 -0.066 0.000 1.188 120 R HN 0.447 nan 8.270 nan 0.000 0.450 121 H N 0.146 119.157 119.070 -0.098 0.000 3.034 121 H HA 0.161 4.717 4.556 -0.000 0.000 0.324 121 H C 1.504 176.845 175.328 0.021 0.000 1.015 121 H CA 2.191 58.213 56.048 -0.043 0.000 1.429 121 H CB 0.476 30.206 29.762 -0.053 0.000 1.429 121 H HN 0.966 nan 8.280 nan 0.000 0.585 122 G N 1.442 110.362 108.800 0.199 0.000 2.258 122 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.233 122 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.233 122 G C 1.082 176.105 174.900 0.205 0.000 1.006 122 G CA 0.399 45.639 45.100 0.233 0.000 0.620 122 G HN 1.404 nan 8.290 nan 0.000 0.511 123 G N 0.510 109.399 108.800 0.149 0.000 2.596 123 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.304 123 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.304 123 G C 0.838 175.804 174.900 0.111 0.000 1.189 123 G CA 1.538 46.690 45.100 0.086 0.000 0.986 123 G HN 1.412 nan 8.290 nan 0.000 0.548 124 E N 1.110 121.283 120.200 -0.046 0.000 2.150 124 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 124 E C 2.043 178.767 176.600 0.207 0.000 0.985 124 E CA 1.354 57.657 56.400 -0.162 0.000 0.814 124 E CB -0.190 28.974 29.700 -0.894 0.000 0.752 124 E HN 0.516 nan 8.360 nan 0.000 0.466 125 D N 0.124 120.771 120.400 0.411 0.000 2.116 125 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 125 D C 1.802 178.361 176.300 0.433 0.000 0.998 125 D CA 1.141 55.516 54.000 0.624 0.000 0.836 125 D CB -0.423 40.713 40.800 0.561 0.000 0.951 125 D HN 0.254 nan 8.370 nan 0.000 0.449 126 Y N 1.823 122.261 120.300 0.230 0.000 2.145 126 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 126 Y C 2.251 178.214 175.900 0.106 0.000 1.145 126 Y CA 1.195 59.385 58.100 0.151 0.000 1.148 126 Y CB -0.451 38.111 38.460 0.169 0.000 0.981 126 Y HN -0.203 nan 8.280 nan 0.000 0.507 127 V N 0.041 119.946 119.914 -0.015 0.000 2.295 127 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 127 V C 2.214 178.276 176.094 -0.053 0.000 1.049 127 V CA 2.094 64.336 62.300 -0.096 0.000 1.024 127 V CB -1.157 30.699 31.823 0.055 0.000 0.648 127 V HN 0.486 nan 8.190 nan 0.000 0.447 128 F N 1.413 121.339 119.950 -0.039 0.000 2.091 128 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 128 F C 2.615 178.275 175.800 -0.234 0.000 1.103 128 F CA 2.155 60.100 58.000 -0.091 0.000 1.228 128 F CB -0.235 38.716 39.000 -0.082 0.000 0.984 128 F HN 0.091 nan 8.300 nan 0.000 0.477 129 S N 0.301 115.920 115.700 -0.135 0.000 2.402 129 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 129 S C 1.856 176.097 174.600 -0.597 0.000 1.021 129 S CA 1.112 58.994 58.200 -0.530 0.000 0.974 129 S CB -0.566 61.985 63.200 -1.082 0.000 0.800 129 S HN 0.327 nan 8.310 nan 0.000 0.484 130 L N 1.466 122.380 121.223 -0.516 0.000 2.046 130 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 130 L C 1.984 178.657 176.870 -0.328 0.000 1.077 130 L CA 1.555 56.139 54.840 -0.428 0.000 0.747 130 L CB -0.403 41.340 42.059 -0.526 0.000 0.896 130 L HN 0.277 nan 8.230 nan 0.000 0.432 131 L N -1.548 119.536 121.223 -0.231 0.000 2.044 131 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 131 L C 2.135 178.956 176.870 -0.083 0.000 1.075 131 L CA 1.595 56.381 54.840 -0.090 0.000 0.747 131 L CB -0.926 41.055 42.059 -0.129 0.000 0.903 131 L HN 0.387 nan 8.230 nan 0.000 0.435 132 T N -3.863 110.512 114.554 -0.299 0.000 3.107 132 T HA 0.121 4.471 4.350 -0.000 0.000 0.249 132 T C 1.348 176.024 174.700 -0.039 0.000 1.096 132 T CA 0.481 62.439 62.100 -0.237 0.000 1.012 132 T CB 0.205 68.759 68.868 -0.523 0.000 0.977 132 T HN 0.327 nan 8.240 nan 0.000 0.527 133 G N -0.320 108.473 108.800 -0.010 0.000 3.324 133 G HA2 0.268 4.228 3.960 -0.000 0.000 0.251 133 G HA3 0.268 4.228 3.960 -0.000 0.000 0.251 133 G C -0.248 174.728 174.900 0.127 0.000 1.072 133 G CA -0.678 44.496 45.100 0.123 0.000 0.787 133 G HN 0.501 nan 8.290 nan 0.000 0.537 134 Y N 1.238 121.596 120.300 0.095 0.000 2.721 134 Y HA 0.250 4.800 4.550 -0.000 0.000 0.329 134 Y C 1.379 177.354 175.900 0.126 0.000 1.211 134 Y CA -0.178 57.989 58.100 0.110 0.000 1.512 134 Y CB 0.213 38.700 38.460 0.046 0.000 1.249 134 Y HN 0.336 nan 8.280 nan 0.000 0.549 135 C N 1.145 120.661 119.300 0.359 0.000 3.285 135 C HA 0.656 5.116 4.460 -0.000 0.000 0.320 135 C C -0.424 174.696 174.990 0.217 0.000 1.411 135 C CA -1.413 57.751 59.018 0.243 0.000 1.429 135 C CB 1.209 29.068 27.740 0.199 0.000 1.812 135 C HN 0.735 nan 8.230 nan 0.000 0.454 136 E N 2.457 122.693 120.200 0.061 0.000 2.413 136 E HA 0.411 4.761 4.350 -0.000 0.000 0.263 136 E C -1.969 174.434 176.600 -0.330 0.000 1.015 136 E CA -0.532 55.837 56.400 -0.051 0.000 0.916 136 E CB 0.556 30.220 29.700 -0.060 0.000 0.947 136 E HN 0.602 nan 8.360 nan 0.000 0.440 137 P HA 0.065 nan 4.420 nan 0.000 0.267 137 P C -2.445 174.525 177.300 -0.550 0.000 1.200 137 P CA -0.898 61.642 63.100 -0.934 0.000 0.772 137 P CB -0.150 31.298 31.700 -0.420 0.000 0.855 138 P HA 0.142 nan 4.420 nan 0.000 0.278 138 P C -0.425 176.785 177.300 -0.150 0.000 1.258 138 P CA -0.254 62.699 63.100 -0.246 0.000 0.811 138 P CB 0.160 31.751 31.700 -0.181 0.000 1.063 139 T N -2.385 112.114 114.554 -0.092 0.000 2.870 139 T HA 0.451 4.801 4.350 -0.000 0.000 0.300 139 T C 1.156 175.833 174.700 -0.037 0.000 0.989 139 T CA 0.359 62.425 62.100 -0.058 0.000 1.139 139 T CB 0.339 69.181 68.868 -0.043 0.000 0.920 139 T HN 0.850 nan 8.240 nan 0.000 0.537 140 G N 1.877 110.662 108.800 -0.025 0.000 2.339 140 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.209 140 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.209 140 G C -0.042 174.860 174.900 0.003 0.000 1.015 140 G CA -0.258 44.837 45.100 -0.008 0.000 0.635 140 G HN 1.040 nan 8.290 nan 0.000 0.499 141 V N 3.019 122.930 119.914 -0.005 0.000 2.311 141 V HA 0.661 4.781 4.120 -0.000 0.000 0.275 141 V C 0.441 176.546 176.094 0.019 0.000 1.022 141 V CA -0.030 62.288 62.300 0.029 0.000 0.830 141 V CB 1.102 32.966 31.823 0.069 0.000 1.012 141 V HN 1.002 nan 8.190 nan 0.000 0.452 142 S N 5.740 121.460 115.700 0.033 0.000 2.509 142 S HA 0.875 5.345 4.470 -0.000 0.000 0.297 142 S C -0.611 174.019 174.600 0.050 0.000 1.118 142 S CA -0.751 57.467 58.200 0.029 0.000 1.074 142 S CB 1.862 65.070 63.200 0.012 0.000 1.038 142 S HN 0.370 nan 8.310 nan 0.000 0.498 143 L N 1.621 122.870 121.223 0.044 0.000 2.578 143 L HA 0.598 4.938 4.340 -0.000 0.000 0.259 143 L C 2.127 178.995 176.870 -0.002 0.000 1.082 143 L CA -1.029 53.834 54.840 0.039 0.000 0.843 143 L CB 0.361 42.447 42.059 0.044 0.000 1.535 143 L HN 0.698 nan 8.230 nan 0.000 0.510 144 R N -0.627 119.859 120.500 -0.024 0.000 2.148 144 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 144 R C 0.393 176.635 176.300 -0.097 0.000 1.088 144 R CA 0.761 56.831 56.100 -0.050 0.000 0.985 144 R CB 0.155 30.429 30.300 -0.044 0.000 0.880 144 R HN 0.625 nan 8.270 nan 0.000 0.451 145 E N -2.417 117.684 120.200 -0.166 0.000 3.912 145 E HA -0.218 4.132 4.350 -0.000 0.000 0.335 145 E C 1.001 177.325 176.600 -0.460 0.000 0.654 145 E CA 1.160 57.374 56.400 -0.310 0.000 1.177 145 E CB -1.445 28.145 29.700 -0.185 0.000 1.650 145 E HN 0.623 nan 8.360 nan 0.000 0.430 146 G N 0.375 109.010 108.800 -0.274 0.000 2.422 146 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.218 146 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.218 146 G C 0.984 175.723 174.900 -0.268 0.000 1.146 146 G CA 0.927 45.899 45.100 -0.214 0.000 0.769 146 G HN 0.177 nan 8.290 nan 0.000 0.547 147 L N -0.535 120.542 121.223 -0.243 0.000 2.343 147 L HA 0.553 4.893 4.340 -0.000 0.000 0.275 147 L C -0.858 175.855 176.870 -0.261 0.000 1.056 147 L CA -1.112 53.651 54.840 -0.128 0.000 0.804 147 L CB 1.423 43.487 42.059 0.009 0.000 1.203 147 L HN 0.068 nan 8.230 nan 0.000 0.440 148 Y N 0.254 120.608 120.300 0.089 0.000 2.485 148 Y HA 0.374 4.924 4.550 -0.000 0.000 0.345 148 Y C -0.396 175.616 175.900 0.187 0.000 0.998 148 Y CA -0.657 57.536 58.100 0.155 0.000 1.059 148 Y CB 1.820 40.381 38.460 0.168 0.000 1.234 148 Y HN 0.277 nan 8.280 nan 0.000 0.461 149 F N 3.687 123.807 119.950 0.283 0.000 2.472 149 F HA 0.241 4.768 4.527 -0.000 0.000 0.364 149 F C -0.070 175.840 175.800 0.183 0.000 1.090 149 F CA 0.160 58.279 58.000 0.199 0.000 1.188 149 F CB 0.194 39.278 39.000 0.141 0.000 1.105 149 F HN 0.442 nan 8.300 nan 0.000 0.536 150 N N 7.784 126.205 118.700 -0.466 0.000 2.430 150 N HA 0.264 5.004 4.740 -0.000 0.000 0.290 150 N C -2.259 172.943 175.510 -0.513 0.000 1.063 150 N CA -1.628 51.179 53.050 -0.406 0.000 0.883 150 N CB 2.656 40.892 38.487 -0.419 0.000 1.465 150 N HN 0.207 nan 8.380 nan 0.000 0.493 151 P HA -0.047 nan 4.420 nan 0.000 0.226 151 P C 0.591 177.720 177.300 -0.285 0.000 1.153 151 P CA 0.986 63.928 63.100 -0.264 0.000 0.777 151 P CB 0.263 31.905 31.700 -0.097 0.000 0.794 152 Y N -1.574 118.708 120.300 -0.030 0.000 2.436 152 Y HA 0.161 4.711 4.550 -0.000 0.000 0.288 152 Y C 1.392 177.438 175.900 0.243 0.000 1.112 152 Y CA -0.220 57.934 58.100 0.090 0.000 1.220 152 Y CB -0.712 37.781 38.460 0.054 0.000 1.073 152 Y HN -0.201 nan 8.280 nan 0.000 0.552 153 F N 4.912 124.945 119.950 0.139 0.000 2.578 153 F HA 0.159 4.686 4.527 -0.000 0.000 0.381 153 F C -2.071 173.751 175.800 0.036 0.000 1.069 153 F CA -3.546 54.534 58.000 0.132 0.000 1.231 153 F CB 0.266 39.280 39.000 0.024 0.000 1.086 153 F HN -0.134 nan 8.300 nan 0.000 0.564 154 P HA 0.153 nan 4.420 nan 0.000 0.267 154 P C 0.510 177.567 177.300 -0.405 0.000 1.205 154 P CA 1.040 63.894 63.100 -0.411 0.000 0.765 154 P CB 0.802 32.251 31.700 -0.418 0.000 0.828 155 G N 3.208 111.900 108.800 -0.180 0.000 2.225 155 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 155 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 155 G C 0.689 175.581 174.900 -0.013 0.000 0.988 155 G CA 0.635 45.693 45.100 -0.070 0.000 0.625 155 G HN 0.448 nan 8.290 nan 0.000 0.527 156 Q N -2.519 117.256 119.800 -0.042 0.000 2.261 156 Q HA -0.210 4.130 4.340 -0.000 0.000 0.155 156 Q C 1.068 176.967 176.000 -0.169 0.000 0.598 156 Q CA 2.591 58.261 55.803 -0.222 0.000 1.376 156 Q CB -2.053 26.459 28.738 -0.376 0.000 1.356 156 Q HN 2.240 nan 8.270 nan 0.000 0.947 157 A N 0.572 123.459 122.820 0.112 0.000 2.582 157 A HA 0.625 4.945 4.320 -0.000 0.000 0.336 157 A C -0.327 177.382 177.584 0.208 0.000 1.445 157 A CA -0.373 51.752 52.037 0.148 0.000 0.997 157 A CB 0.106 19.188 19.000 0.137 0.000 1.148 157 A HN 0.345 nan 8.150 nan 0.000 0.514 158 I N 2.382 122.946 120.570 -0.011 0.000 2.428 158 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 158 I C 1.335 177.435 176.117 -0.027 0.000 1.019 158 I CA 0.027 61.077 61.300 -0.415 0.000 1.351 158 I CB 1.608 39.210 38.000 -0.663 0.000 1.412 158 I HN 0.573 nan 8.210 nan 0.000 0.513 159 G N 6.896 115.658 108.800 -0.062 0.000 2.744 159 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.211 159 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.211 159 G C 0.640 175.622 174.900 0.137 0.000 1.143 159 G CA -0.223 44.943 45.100 0.109 0.000 0.788 159 G HN 0.568 nan 8.290 nan 0.000 0.534 160 M N 2.099 121.711 119.600 0.020 0.000 2.084 160 M HA 0.642 5.122 4.480 -0.000 0.000 0.351 160 M C 0.366 176.509 176.300 -0.262 0.000 1.240 160 M CA -0.631 54.637 55.300 -0.053 0.000 1.083 160 M CB 1.003 33.609 32.600 0.009 0.000 1.593 160 M HN 0.056 nan 8.290 nan 0.000 0.463 161 A N 7.557 129.941 122.820 -0.727 0.000 2.483 161 A HA 0.422 4.742 4.320 -0.000 0.000 0.238 161 A C -2.323 174.797 177.584 -0.773 0.000 1.070 161 A CA -1.174 50.134 52.037 -1.216 0.000 0.770 161 A CB -0.719 17.667 19.000 -1.024 0.000 1.008 161 A HN 0.661 nan 8.150 nan 0.000 0.497 162 P HA 0.095 nan 4.420 nan 0.000 0.257 162 P C -2.344 174.686 177.300 -0.449 0.000 1.189 162 P CA -0.505 61.934 63.100 -1.103 0.000 0.780 162 P CB 0.037 31.099 31.700 -1.063 0.000 0.772 163 P HA 0.307 nan 4.420 nan 0.000 0.259 163 P C 0.470 177.726 177.300 -0.073 0.000 1.530 163 P CA -0.141 62.883 63.100 -0.127 0.000 1.022 163 P CB 0.308 31.971 31.700 -0.060 0.000 1.514 164 I N -2.464 118.067 120.570 -0.065 0.000 4.399 164 I HA 0.141 4.310 4.170 -0.000 0.000 0.301 164 I C 1.735 177.864 176.117 0.021 0.000 1.198 164 I CA 0.048 61.339 61.300 -0.017 0.000 1.315 164 I CB 0.234 38.233 38.000 -0.001 0.000 1.452 164 I HN -0.287 nan 8.210 nan 0.000 0.457 165 Y N 2.345 122.594 120.300 -0.084 0.000 2.352 165 Y HA 0.085 4.635 4.550 -0.000 0.000 0.292 165 Y C 0.816 176.683 175.900 -0.055 0.000 1.136 165 Y CA 0.696 58.758 58.100 -0.063 0.000 1.227 165 Y CB -0.465 37.958 38.460 -0.062 0.000 0.991 165 Y HN 0.109 nan 8.280 nan 0.000 0.545 166 N N 2.677 121.304 118.700 -0.121 0.000 2.301 166 N HA -0.128 4.612 4.740 -0.000 0.000 0.267 166 N C -0.473 174.936 175.510 -0.167 0.000 1.304 166 N CA 0.638 53.595 53.050 -0.154 0.000 0.851 166 N CB 0.469 38.905 38.487 -0.086 0.000 1.070 166 N HN 0.309 nan 8.380 nan 0.000 0.483 167 E N 2.331 122.416 120.200 -0.192 0.000 2.490 167 E HA 0.179 4.529 4.350 -0.000 0.000 0.232 167 E C -0.256 176.289 176.600 -0.092 0.000 1.091 167 E CA -0.409 55.888 56.400 -0.173 0.000 1.050 167 E CB 0.273 29.828 29.700 -0.243 0.000 1.342 167 E HN 0.284 nan 8.360 nan 0.000 0.454 168 V N 0.624 120.512 119.914 -0.042 0.000 3.553 168 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 168 V C -0.158 175.983 176.094 0.078 0.000 1.111 168 V CA -1.201 61.094 62.300 -0.008 0.000 0.950 168 V CB 0.230 32.033 31.823 -0.033 0.000 1.243 168 V HN 0.434 nan 8.190 nan 0.000 0.443 169 L N -0.410 120.854 121.223 0.069 0.000 1.043 169 L HA -0.084 4.256 4.340 -0.000 0.000 0.403 169 L C -0.062 176.923 176.870 0.191 0.000 1.003 169 L CA 0.492 55.396 54.840 0.106 0.000 1.211 169 L CB -0.635 41.519 42.059 0.159 0.000 0.900 169 L HN 0.952 nan 8.230 nan 0.000 0.498 170 E N 2.647 122.882 120.200 0.058 0.000 2.344 170 E HA 0.165 4.515 4.350 -0.000 0.000 0.270 170 E C -0.096 176.501 176.600 -0.005 0.000 1.021 170 E CA 0.106 56.544 56.400 0.064 0.000 0.887 170 E CB 0.446 30.151 29.700 0.008 0.000 0.997 170 E HN 0.506 nan 8.360 nan 0.000 0.429 171 F N 2.578 122.528 119.950 0.000 0.000 2.789 171 F HA 0.070 4.597 4.527 -0.000 0.000 0.320 171 F C 1.323 177.130 175.800 0.011 0.000 1.079 171 F CA 0.523 58.525 58.000 0.004 0.000 1.205 171 F CB 0.599 39.595 39.000 -0.006 0.000 1.046 171 F HN 0.760 nan 8.300 nan 0.000 0.586 172 D N 0.059 120.538 120.400 0.132 0.000 4.271 172 D HA -0.358 4.282 4.640 -0.000 0.000 0.214 172 D C 1.497 177.845 176.300 0.080 0.000 1.148 172 D CA 2.079 56.123 54.000 0.074 0.000 2.322 172 D CB -1.310 39.510 40.800 0.033 0.000 1.183 172 D HN 0.212 nan 8.370 nan 0.000 0.405 173 D N 0.202 120.657 120.400 0.092 0.000 2.117 173 D HA 0.003 4.643 4.640 -0.000 0.000 0.197 173 D C 1.538 177.913 176.300 0.126 0.000 0.987 173 D CA 2.599 56.657 54.000 0.097 0.000 0.829 173 D CB -0.479 40.378 40.800 0.094 0.000 0.961 173 D HN 0.830 nan 8.370 nan 0.000 0.460 174 G N 1.263 110.197 108.800 0.223 0.000 2.248 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 174 G C 0.347 175.267 174.900 0.033 0.000 1.085 174 G CA 0.586 45.786 45.100 0.166 0.000 0.845 174 G HN 0.507 nan 8.290 nan 0.000 0.494 175 T N -0.804 113.778 114.554 0.047 0.000 2.900 175 T HA 0.517 4.867 4.350 -0.000 0.000 0.307 175 T C -1.816 172.626 174.700 -0.430 0.000 1.065 175 T CA -1.007 61.022 62.100 -0.118 0.000 1.105 175 T CB 1.363 70.241 68.868 0.017 0.000 0.979 175 T HN 0.139 nan 8.240 nan 0.000 0.544 176 P HA 0.329 nan 4.420 nan 0.000 0.267 176 P C -0.480 176.576 177.300 -0.407 0.000 1.205 176 P CA -0.296 62.615 63.100 -0.314 0.000 0.765 176 P CB 0.292 31.895 31.700 -0.162 0.000 0.828 177 A N 2.572 125.119 122.820 -0.454 0.000 3.293 177 A HA 0.315 4.635 4.320 -0.000 0.000 0.282 177 A C 0.739 178.221 177.584 -0.171 0.000 1.394 177 A CA -0.303 51.504 52.037 -0.383 0.000 1.118 177 A CB -1.039 17.710 19.000 -0.418 0.000 1.133 177 A HN 0.544 nan 8.150 nan 0.000 0.627 178 T N -2.446 112.036 114.554 -0.120 0.000 2.856 178 T HA 0.192 4.542 4.350 -0.000 0.000 0.306 178 T C 1.314 176.003 174.700 -0.018 0.000 1.062 178 T CA -0.378 61.687 62.100 -0.058 0.000 1.083 178 T CB 0.565 69.421 68.868 -0.021 0.000 0.984 178 T HN 0.359 nan 8.240 nan 0.000 0.542 179 M N 1.054 120.659 119.600 0.008 0.000 2.106 179 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 179 M C 2.388 178.676 176.300 -0.020 0.000 1.068 179 M CA 1.834 57.148 55.300 0.023 0.000 1.100 179 M CB -0.844 31.820 32.600 0.108 0.000 1.351 179 M HN 0.879 nan 8.290 nan 0.000 0.404 180 S N -0.228 115.477 115.700 0.007 0.000 2.356 180 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 180 S C 1.777 176.461 174.600 0.139 0.000 1.032 180 S CA 1.137 59.363 58.200 0.044 0.000 1.005 180 S CB -0.153 63.113 63.200 0.111 0.000 0.867 180 S HN 0.524 nan 8.310 nan 0.000 0.449 181 Q N 0.150 120.013 119.800 0.105 0.000 2.096 181 Q HA -0.004 4.336 4.340 -0.000 0.000 0.197 181 Q C 2.251 178.351 176.000 0.168 0.000 0.964 181 Q CA 0.885 56.767 55.803 0.132 0.000 0.838 181 Q CB -0.423 28.354 28.738 0.065 0.000 0.906 181 Q HN 0.402 nan 8.270 nan 0.000 0.444 182 V N 0.907 120.895 119.914 0.124 0.000 2.469 182 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 182 V C 2.099 178.274 176.094 0.135 0.000 1.064 182 V CA 1.984 64.368 62.300 0.140 0.000 1.066 182 V CB -0.495 31.383 31.823 0.093 0.000 0.667 182 V HN 0.410 nan 8.190 nan 0.000 0.461 183 A N -1.100 121.777 122.820 0.096 0.000 1.930 183 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 183 A C 2.346 180.172 177.584 0.404 0.000 1.176 183 A CA 1.630 53.717 52.037 0.082 0.000 0.632 183 A CB -0.503 18.293 19.000 -0.339 0.000 0.819 183 A HN 0.498 nan 8.150 nan 0.000 0.445 184 K N -0.150 120.573 120.400 0.537 0.000 2.057 184 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 184 K C 1.242 178.095 176.600 0.422 0.000 1.049 184 K CA 1.774 58.382 56.287 0.534 0.000 0.931 184 K CB -0.227 32.468 32.500 0.326 0.000 0.714 184 K HN 0.455 nan 8.250 nan 0.000 0.440 185 D N 0.300 120.887 120.400 0.312 0.000 2.117 185 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 185 D C 1.922 178.383 176.300 0.269 0.000 0.982 185 D CA 0.747 54.901 54.000 0.258 0.000 0.828 185 D CB -0.305 40.621 40.800 0.211 0.000 0.967 185 D HN 0.033 nan 8.370 nan 0.000 0.464 186 V N 0.803 120.870 119.914 0.256 0.000 2.343 186 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 186 V C 2.447 178.717 176.094 0.293 0.000 1.051 186 V CA 1.525 63.988 62.300 0.272 0.000 1.036 186 V CB -0.303 31.639 31.823 0.199 0.000 0.654 186 V HN 0.262 nan 8.190 nan 0.000 0.451 187 C N -0.495 118.967 119.300 0.269 0.000 2.440 187 C HA -0.108 4.352 4.460 -0.000 0.000 0.278 187 C C 2.784 177.790 174.990 0.027 0.000 1.295 187 C CA 1.574 60.681 59.018 0.148 0.000 1.738 187 C CB -1.333 26.544 27.740 0.229 0.000 1.987 187 C HN 0.667 nan 8.230 nan 0.000 0.492 188 T N 0.880 115.532 114.554 0.163 0.000 2.746 188 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 188 T C 1.498 176.227 174.700 0.049 0.000 1.039 188 T CA 1.690 63.853 62.100 0.104 0.000 1.142 188 T CB -0.423 68.582 68.868 0.228 0.000 0.866 188 T HN 0.561 nan 8.240 nan 0.000 0.444 189 F N 1.524 121.505 119.950 0.052 0.000 2.146 189 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 189 F C 1.845 177.727 175.800 0.136 0.000 1.096 189 F CA 0.982 59.063 58.000 0.135 0.000 1.275 189 F CB -0.435 38.677 39.000 0.186 0.000 1.008 189 F HN 0.027 nan 8.300 nan 0.000 0.480 190 L N -0.012 121.202 121.223 -0.015 0.000 2.141 190 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 190 L C 2.552 179.269 176.870 -0.255 0.000 1.094 190 L CA 1.258 55.998 54.840 -0.166 0.000 0.763 190 L CB -0.625 41.426 42.059 -0.012 0.000 0.908 190 L HN 0.085 nan 8.230 nan 0.000 0.437 191 R N -0.123 120.232 120.500 -0.241 0.000 2.080 191 R HA -0.270 4.070 4.340 -0.000 0.000 0.236 191 R C 2.159 178.247 176.300 -0.355 0.000 1.137 191 R CA 2.096 58.014 56.100 -0.305 0.000 0.943 191 R CB -0.828 29.216 30.300 -0.426 0.000 0.846 191 R HN 0.401 nan 8.270 nan 0.000 0.431 192 W N 0.800 121.815 121.300 -0.476 0.000 2.335 192 W HA -0.162 4.498 4.660 -0.000 0.000 0.311 192 W C 2.035 178.271 176.519 -0.472 0.000 1.213 192 W CA 2.391 59.465 57.345 -0.452 0.000 1.274 192 W CB -0.741 28.462 29.460 -0.428 0.000 1.148 192 W HN 0.265 nan 8.180 nan 0.000 0.498 193 A N 0.545 122.826 122.820 -0.898 0.000 1.940 193 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 193 A C 2.099 179.162 177.584 -0.868 0.000 1.176 193 A CA 2.603 54.026 52.037 -1.022 0.000 0.631 193 A CB -1.467 17.058 19.000 -0.790 0.000 0.814 193 A HN 0.453 nan 8.150 nan 0.000 0.446 194 A N -1.527 120.923 122.820 -0.617 0.000 1.968 194 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 194 A C 1.236 178.612 177.584 -0.345 0.000 1.169 194 A CA 1.325 53.094 52.037 -0.447 0.000 0.638 194 A CB -0.040 18.852 19.000 -0.181 0.000 0.812 194 A HN 0.510 nan 8.150 nan 0.000 0.446 195 E N -0.914 119.042 120.200 -0.406 0.000 3.074 195 E HA 0.217 4.567 4.350 -0.000 0.000 0.287 195 E C -2.405 173.993 176.600 -0.337 0.000 1.194 195 E CA -1.461 54.785 56.400 -0.256 0.000 0.836 195 E CB 1.068 30.712 29.700 -0.093 0.000 1.468 195 E HN 0.141 nan 8.360 nan 0.000 0.383 196 P HA -0.179 nan 4.420 nan 0.000 0.220 196 P C 1.123 178.421 177.300 -0.003 0.000 1.148 196 P CA 0.785 63.643 63.100 -0.403 0.000 0.803 196 P CB 0.202 31.613 31.700 -0.483 0.000 0.782 197 E N -0.574 119.618 120.200 -0.013 0.000 2.418 197 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 197 E C 1.716 178.397 176.600 0.135 0.000 1.026 197 E CA 0.678 57.124 56.400 0.076 0.000 0.862 197 E CB -1.276 28.434 29.700 0.016 0.000 0.799 197 E HN 0.396 nan 8.360 nan 0.000 0.518 198 H N 1.816 120.901 119.070 0.024 0.000 2.325 198 H HA -0.196 4.360 4.556 -0.000 0.000 0.293 198 H C 0.715 176.093 175.328 0.083 0.000 1.106 198 H CA 2.522 58.589 56.048 0.032 0.000 1.247 198 H CB 0.144 29.902 29.762 -0.007 0.000 1.359 198 H HN 0.185 nan 8.280 nan 0.000 0.488 199 D N -1.304 119.277 120.400 0.302 0.000 2.137 199 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 199 D C 2.314 178.723 176.300 0.182 0.000 0.970 199 D CA 0.930 55.081 54.000 0.252 0.000 0.837 199 D CB -0.438 40.543 40.800 0.303 0.000 0.981 199 D HN 0.572 nan 8.370 nan 0.000 0.475 200 H N 0.082 119.199 119.070 0.077 0.000 2.326 200 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 200 H C 2.223 177.556 175.328 0.008 0.000 1.081 200 H CA 0.758 56.830 56.048 0.040 0.000 1.334 200 H CB 0.343 30.130 29.762 0.041 0.000 1.385 200 H HN -0.094 nan 8.280 nan 0.000 0.504 201 R N 0.924 121.476 120.500 0.087 0.000 2.119 201 R HA -0.179 4.161 4.340 -0.000 0.000 0.246 201 R C 1.950 178.232 176.300 -0.030 0.000 1.146 201 R CA 2.067 58.152 56.100 -0.025 0.000 0.962 201 R CB 0.035 30.305 30.300 -0.051 0.000 0.863 201 R HN 0.347 nan 8.270 nan 0.000 0.442 202 K N -0.727 119.657 120.400 -0.026 0.000 2.137 202 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 202 K C 2.228 178.838 176.600 0.018 0.000 1.052 202 K CA 0.446 56.715 56.287 -0.030 0.000 0.961 202 K CB -0.092 32.368 32.500 -0.067 0.000 0.741 202 K HN 0.096 nan 8.250 nan 0.000 0.452 203 R N 1.091 121.627 120.500 0.060 0.000 2.083 203 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 203 R C 2.217 178.556 176.300 0.064 0.000 1.137 203 R CA 1.507 57.652 56.100 0.075 0.000 0.951 203 R CB -0.113 30.254 30.300 0.111 0.000 0.851 203 R HN 0.172 nan 8.270 nan 0.000 0.434 204 M N -0.601 119.037 119.600 0.064 0.000 2.108 204 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 204 M C 2.311 178.608 176.300 -0.004 0.000 1.066 204 M CA 1.890 57.197 55.300 0.012 0.000 1.107 204 M CB -0.587 31.983 32.600 -0.050 0.000 1.356 204 M HN 0.400 nan 8.290 nan 0.000 0.406 205 G N 0.596 109.391 108.800 -0.009 0.000 2.446 205 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 205 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 205 G C 1.400 176.298 174.900 -0.005 0.000 1.168 205 G CA 0.973 46.065 45.100 -0.014 0.000 0.771 205 G HN 0.391 nan 8.290 nan 0.000 0.551 206 L N 0.518 121.744 121.223 0.005 0.000 2.012 206 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 206 L C 2.723 179.598 176.870 0.009 0.000 1.073 206 L CA 2.220 57.066 54.840 0.010 0.000 0.748 206 L CB -0.428 41.641 42.059 0.017 0.000 0.891 206 L HN 0.140 nan 8.230 nan 0.000 0.431 207 K N -1.109 119.299 120.400 0.012 0.000 2.097 207 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 207 K C 2.122 178.725 176.600 0.004 0.000 1.049 207 K CA 1.665 57.959 56.287 0.011 0.000 0.933 207 K CB -0.307 32.203 32.500 0.018 0.000 0.717 207 K HN 0.388 nan 8.250 nan 0.000 0.442 208 M N 1.200 120.799 119.600 -0.002 0.000 2.059 208 M HA -0.176 4.304 4.480 -0.000 0.000 0.259 208 M C 1.981 178.277 176.300 -0.007 0.000 1.072 208 M CA 1.723 57.018 55.300 -0.008 0.000 1.117 208 M CB -0.453 32.138 32.600 -0.015 0.000 1.320 208 M HN 0.144 nan 8.290 nan 0.000 0.408 209 L N 0.153 121.373 121.223 -0.006 0.000 2.046 209 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 209 L C 2.507 179.376 176.870 -0.002 0.000 1.077 209 L CA 1.017 55.854 54.840 -0.005 0.000 0.747 209 L CB -0.705 41.351 42.059 -0.004 0.000 0.896 209 L HN 0.348 nan 8.230 nan 0.000 0.432 210 L N -1.343 119.881 121.223 0.002 0.000 2.046 210 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 210 L C 2.719 179.592 176.870 0.004 0.000 1.077 210 L CA 1.019 55.862 54.840 0.005 0.000 0.747 210 L CB -0.364 41.699 42.059 0.007 0.000 0.896 210 L HN 0.312 nan 8.230 nan 0.000 0.432 211 M N -1.546 118.055 119.600 0.003 0.000 2.132 211 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 211 M C 2.321 178.622 176.300 0.002 0.000 1.065 211 M CA 1.719 57.021 55.300 0.003 0.000 1.122 211 M CB -0.695 31.906 32.600 0.002 0.000 1.365 211 M HN 0.252 nan 8.290 nan 0.000 0.411 212 M N 0.261 119.859 119.600 -0.003 0.000 2.229 212 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 212 M C 2.040 178.337 176.300 -0.005 0.000 1.063 212 M CA 1.410 56.706 55.300 -0.006 0.000 1.114 212 M CB -1.089 31.503 32.600 -0.013 0.000 1.387 212 M HN 0.302 nan 8.290 nan 0.000 0.420 213 G N -0.730 108.069 108.800 -0.002 0.000 2.432 213 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 213 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 213 G C 1.497 176.403 174.900 0.010 0.000 1.135 213 G CA 0.815 45.917 45.100 0.002 0.000 0.767 213 G HN 0.426 nan 8.290 nan 0.000 0.550 214 L N -0.307 120.922 121.223 0.010 0.000 2.049 214 L HA 0.251 4.591 4.340 -0.000 0.000 0.203 214 L C 2.787 179.668 176.870 0.020 0.000 1.074 214 L CA 0.960 55.809 54.840 0.015 0.000 0.749 214 L CB -0.164 41.902 42.059 0.012 0.000 0.907 214 L HN 0.143 nan 8.230 nan 0.000 0.439 215 L N -1.498 119.734 121.223 0.015 0.000 2.131 215 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 215 L C 2.369 179.255 176.870 0.026 0.000 1.087 215 L CA 0.763 55.614 54.840 0.019 0.000 0.767 215 L CB -0.330 41.736 42.059 0.011 0.000 0.917 215 L HN 0.261 nan 8.230 nan 0.000 0.441 216 L N -0.031 121.200 121.223 0.014 0.000 1.989 216 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 216 L C -0.123 176.777 176.870 0.049 0.000 1.071 216 L CA 1.693 56.537 54.840 0.005 0.000 0.749 216 L CB -1.617 40.420 42.059 -0.036 0.000 0.890 216 L HN 0.215 nan 8.230 nan 0.000 0.431 217 P HA -0.157 nan 4.420 nan 0.000 0.218 217 P C 1.852 179.238 177.300 0.143 0.000 1.149 217 P CA 1.316 64.501 63.100 0.141 0.000 0.817 217 P CB 0.103 31.859 31.700 0.093 0.000 0.785 218 L N -1.404 119.871 121.223 0.088 0.000 2.044 218 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 218 L C 2.352 179.269 176.870 0.078 0.000 1.075 218 L CA 1.165 56.045 54.840 0.065 0.000 0.747 218 L CB -1.019 41.063 42.059 0.038 0.000 0.903 218 L HN -0.166 nan 8.230 nan 0.000 0.435 219 V N -1.063 118.904 119.914 0.088 0.000 2.407 219 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 219 V C 2.249 178.443 176.094 0.167 0.000 1.055 219 V CA 1.632 63.992 62.300 0.100 0.000 1.049 219 V CB -0.694 31.173 31.823 0.073 0.000 0.662 219 V HN 0.374 nan 8.190 nan 0.000 0.455 220 Y N 1.561 121.871 120.300 0.016 0.000 2.128 220 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 220 Y C 2.421 178.341 175.900 0.034 0.000 1.154 220 Y CA 1.330 59.439 58.100 0.014 0.000 1.149 220 Y CB -0.805 37.655 38.460 0.000 0.000 0.976 220 Y HN 0.175 nan 8.280 nan 0.000 0.505 221 A N -0.333 122.528 122.820 0.069 0.000 1.969 221 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 221 A C 2.360 179.969 177.584 0.041 0.000 1.169 221 A CA 1.781 53.811 52.037 -0.011 0.000 0.635 221 A CB -0.721 18.285 19.000 0.010 0.000 0.810 221 A HN 0.556 nan 8.150 nan 0.000 0.445 222 M N -0.542 119.099 119.600 0.069 0.000 2.099 222 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 222 M C 2.256 178.653 176.300 0.162 0.000 1.067 222 M CA 2.115 57.469 55.300 0.091 0.000 1.124 222 M CB -0.252 32.389 32.600 0.069 0.000 1.353 222 M HN 0.508 nan 8.290 nan 0.000 0.410 223 K N 0.150 120.647 120.400 0.161 0.000 2.097 223 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 223 K C 1.907 178.642 176.600 0.226 0.000 1.050 223 K CA 1.324 57.747 56.287 0.227 0.000 0.938 223 K CB -0.217 32.400 32.500 0.194 0.000 0.718 223 K HN 0.052 nan 8.250 nan 0.000 0.442 224 R N 0.278 120.813 120.500 0.059 0.000 2.096 224 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 224 R C 2.389 178.749 176.300 0.100 0.000 1.127 224 R CA 1.619 57.724 56.100 0.008 0.000 0.968 224 R CB -1.001 29.182 30.300 -0.195 0.000 0.861 224 R HN 0.589 nan 8.270 nan 0.000 0.440 225 H N 1.066 120.157 119.070 0.035 0.000 2.270 225 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 225 H C 1.584 176.942 175.328 0.050 0.000 1.077 225 H CA 1.926 57.994 56.048 0.033 0.000 1.294 225 H CB 0.348 30.122 29.762 0.020 0.000 1.371 225 H HN -0.056 nan 8.280 nan 0.000 0.491 226 K N -0.034 120.440 120.400 0.123 0.000 2.097 226 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 226 K C 2.010 178.572 176.600 -0.063 0.000 1.049 226 K CA 1.459 57.754 56.287 0.014 0.000 0.933 226 K CB -0.320 32.230 32.500 0.083 0.000 0.717 226 K HN 0.316 nan 8.250 nan 0.000 0.442 227 W N 0.314 121.590 121.300 -0.040 0.000 2.800 227 W HA 0.057 4.717 4.660 -0.000 0.000 0.249 227 W C 2.077 178.560 176.519 -0.060 0.000 1.294 227 W CA 0.385 57.707 57.345 -0.039 0.000 1.402 227 W CB -0.056 29.392 29.460 -0.019 0.000 1.126 227 W HN -0.041 nan 8.180 nan 0.000 0.652 228 S N 0.193 115.942 115.700 0.082 0.000 2.374 228 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 228 S C 1.944 176.534 174.600 -0.017 0.000 1.037 228 S CA 1.701 59.906 58.200 0.008 0.000 1.024 228 S CB -0.687 62.468 63.200 -0.074 0.000 0.861 228 S HN 0.065 nan 8.310 nan 0.000 0.456 229 V N 1.792 121.664 119.914 -0.069 0.000 2.317 229 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 229 V C 2.070 178.132 176.094 -0.053 0.000 1.065 229 V CA 1.735 63.987 62.300 -0.081 0.000 1.049 229 V CB -0.670 31.077 31.823 -0.127 0.000 0.651 229 V HN 0.436 nan 8.190 nan 0.000 0.450 230 L N -1.069 120.131 121.223 -0.037 0.000 2.168 230 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 230 L C 2.539 179.457 176.870 0.080 0.000 1.078 230 L CA 0.928 55.774 54.840 0.010 0.000 0.780 230 L CB -0.504 41.546 42.059 -0.014 0.000 0.939 230 L HN 0.183 nan 8.230 nan 0.000 0.451 231 K N 0.047 120.521 120.400 0.124 0.000 2.288 231 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 231 K C 1.999 178.630 176.600 0.052 0.000 1.048 231 K CA 1.404 57.754 56.287 0.106 0.000 0.956 231 K CB -0.041 32.526 32.500 0.112 0.000 0.746 231 K HN 0.335 nan 8.250 nan 0.000 0.461 232 S N 0.852 116.571 115.700 0.031 0.000 2.539 232 S HA -0.002 4.468 4.470 -0.000 0.000 0.221 232 S C 0.679 175.284 174.600 0.008 0.000 0.987 232 S CA -0.681 57.527 58.200 0.014 0.000 0.929 232 S CB -0.051 63.152 63.200 0.004 0.000 0.832 232 S HN 0.277 nan 8.310 nan 0.000 0.492 233 R N 1.406 121.911 120.500 0.008 0.000 2.566 233 R HA 0.126 4.466 4.340 -0.000 0.000 0.273 233 R C -1.116 175.189 176.300 0.008 0.000 0.981 233 R CA 0.248 56.350 56.100 0.003 0.000 1.091 233 R CB 0.044 30.343 30.300 -0.002 0.000 0.924 233 R HN 0.055 nan 8.270 nan 0.000 0.411 234 K N 3.931 124.335 120.400 0.006 0.000 2.244 234 K HA 0.385 4.705 4.320 -0.000 0.000 0.260 234 K C -0.815 175.793 176.600 0.013 0.000 0.951 234 K CA -0.487 55.806 56.287 0.011 0.000 0.826 234 K CB 1.711 34.217 32.500 0.010 0.000 1.108 234 K HN 0.465 nan 8.250 nan 0.000 0.433 235 L N 2.039 123.273 121.223 0.018 0.000 2.325 235 L HA 0.790 5.130 4.340 -0.000 0.000 0.278 235 L C -0.331 176.563 176.870 0.041 0.000 1.023 235 L CA -0.993 53.862 54.840 0.026 0.000 0.811 235 L CB 1.865 43.936 42.059 0.019 0.000 1.249 235 L HN 0.622 nan 8.230 nan 0.000 0.431 236 A N 1.934 124.789 122.820 0.058 0.000 2.393 236 A HA 0.611 4.931 4.320 -0.000 0.000 0.306 236 A C -1.836 175.839 177.584 0.152 0.000 1.050 236 A CA -0.413 51.674 52.037 0.084 0.000 0.724 236 A CB 1.236 20.268 19.000 0.053 0.000 1.248 236 A HN 0.553 nan 8.150 nan 0.000 0.424 237 Y N 1.945 122.245 120.300 -0.001 0.000 2.331 237 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 237 Y C 0.285 176.184 175.900 -0.001 0.000 0.976 237 Y CA -0.847 57.252 58.100 -0.001 0.000 1.137 237 Y CB 1.082 39.542 38.460 0.000 0.000 1.172 237 Y HN 0.648 nan 8.280 nan 0.000 0.478 238 R N 6.957 127.356 120.500 -0.168 0.000 2.748 238 R HA 0.289 4.629 4.340 -0.000 0.000 0.283 238 R C -2.420 173.673 176.300 -0.345 0.000 1.507 238 R CA -1.599 54.360 56.100 -0.234 0.000 1.666 238 R CB 0.337 30.585 30.300 -0.086 0.000 1.237 238 R HN 0.544 nan 8.270 nan 0.000 0.633 239 P HA 0.175 nan 4.420 nan 0.000 0.272 239 P C -2.391 174.780 177.300 -0.216 0.000 1.223 239 P CA -1.085 61.755 63.100 -0.432 0.000 0.784 239 P CB 0.139 31.499 31.700 -0.566 0.000 0.923 240 P HA 0.034 nan 4.420 nan 0.000 0.267 240 P C -0.497 176.759 177.300 -0.073 0.000 1.205 240 P CA 0.280 63.332 63.100 -0.080 0.000 0.765 240 P CB 0.668 32.339 31.700 -0.050 0.000 0.828 241 K N 0.000 120.363 120.400 -0.062 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 241 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543