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 1ma1_1_D DATA FIRST_RESID 4 DATA SEQUENCE EKKFYELPEL PYPYDALEPH ISREQLTIHH QKHHQAYVDG ANALLRKLDE DATA SEQUENCE ARESDTDVDI KAALKELSFH VGGYVLHLFF WGNMGPADEC GGEPSGKLAE DATA SEQUENCE YIEKDFGSFE RFRKEFSQAA ISAEGSGWAV LTYCQRTDRL FIMQVEKHNV DATA SEQUENCE NVIPHFRILL VLDVWEHAYY IDYRNVRPDY VEAFWNIVNW KEVEKRFEDI DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.572 176.600 -0.046 0.000 1.382 4 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 4 E CB 0.000 29.703 29.700 0.005 0.000 0.812 5 K N 1.161 121.530 120.400 -0.052 0.000 2.120 5 K HA 0.441 4.760 4.320 -0.001 0.000 0.245 5 K C 0.069 176.516 176.600 -0.256 0.000 1.024 5 K CA -0.293 55.884 56.287 -0.184 0.000 0.906 5 K CB 0.801 33.177 32.500 -0.206 0.000 1.051 5 K HN 0.411 nan 8.250 nan 0.000 0.491 6 K N 0.484 120.567 120.400 -0.528 0.000 2.508 6 K HA 0.525 4.845 4.320 -0.001 0.000 0.260 6 K C -1.466 174.667 176.600 -0.779 0.000 0.949 6 K CA -0.513 55.513 56.287 -0.434 0.000 0.834 6 K CB 1.048 33.395 32.500 -0.255 0.000 1.365 6 K HN 0.301 nan 8.250 nan 0.000 0.437 7 F N 0.678 120.509 119.950 -0.198 0.000 2.650 7 F HA 0.428 4.954 4.527 -0.001 0.000 0.320 7 F C -0.761 174.854 175.800 -0.309 0.000 1.091 7 F CA -0.686 57.170 58.000 -0.239 0.000 0.962 7 F CB 0.935 39.874 39.000 -0.102 0.000 1.363 7 F HN 0.349 nan 8.300 nan 0.000 0.482 8 Y N 0.998 121.347 120.300 0.081 0.000 2.304 8 Y HA 0.438 4.988 4.550 -0.001 0.000 0.327 8 Y C -0.077 175.807 175.900 -0.026 0.000 1.209 8 Y CA -0.280 57.745 58.100 -0.125 0.000 1.299 8 Y CB 0.688 38.951 38.460 -0.327 0.000 1.249 8 Y HN 0.399 nan 8.280 nan 0.000 0.519 9 E N 1.550 121.850 120.200 0.168 0.000 2.343 9 E HA 0.319 4.668 4.350 -0.001 0.000 0.270 9 E C -1.620 175.088 176.600 0.180 0.000 0.895 9 E CA -1.389 55.092 56.400 0.136 0.000 0.767 9 E CB 2.375 32.132 29.700 0.094 0.000 1.248 9 E HN 0.371 nan 8.360 nan 0.000 0.440 10 L N 4.789 126.043 121.223 0.051 0.000 2.562 10 L HA 0.142 4.482 4.340 -0.001 0.000 0.271 10 L C -2.109 174.783 176.870 0.037 0.000 1.167 10 L CA -0.793 54.008 54.840 -0.065 0.000 0.917 10 L CB -0.057 41.888 42.059 -0.191 0.000 1.187 10 L HN 0.331 nan 8.230 nan 0.000 0.482 11 P HA 0.107 nan 4.420 nan 0.000 0.275 11 P C -0.889 176.504 177.300 0.155 0.000 1.228 11 P CA -0.421 62.767 63.100 0.147 0.000 0.786 11 P CB 0.626 32.445 31.700 0.198 0.000 0.927 12 E N 1.253 121.480 120.200 0.046 0.000 2.398 12 E HA 0.101 4.451 4.350 -0.001 0.000 0.263 12 E C 0.094 176.543 176.600 -0.251 0.000 1.046 12 E CA -0.629 55.737 56.400 -0.057 0.000 0.908 12 E CB 0.316 29.963 29.700 -0.088 0.000 0.963 12 E HN 0.303 nan 8.360 nan 0.000 0.431 13 L N 3.351 124.236 121.223 -0.564 0.000 2.461 13 L HA 0.035 4.375 4.340 -0.001 0.000 0.272 13 L C -1.436 175.012 176.870 -0.704 0.000 1.197 13 L CA -1.077 53.264 54.840 -0.831 0.000 0.836 13 L CB -0.206 41.197 42.059 -1.092 0.000 1.105 13 L HN 0.407 nan 8.230 nan 0.000 0.477 14 P HA 0.000 nan 4.420 nan 0.000 0.239 14 P C -1.648 175.369 177.300 -0.472 0.000 1.184 14 P CA 0.734 63.464 63.100 -0.617 0.000 0.760 14 P CB -0.036 31.348 31.700 -0.527 0.000 0.884 15 Y N -4.901 115.266 120.300 -0.223 0.000 2.732 15 Y HA 0.500 5.049 4.550 -0.001 0.000 0.342 15 Y C -3.206 172.515 175.900 -0.299 0.000 1.203 15 Y CA -3.972 54.007 58.100 -0.203 0.000 1.092 15 Y CB -0.637 37.734 38.460 -0.149 0.000 1.345 15 Y HN -0.358 nan 8.280 nan 0.000 0.458 16 P HA 0.092 nan 4.420 nan 0.000 0.272 16 P C -0.012 177.253 177.300 -0.058 0.000 1.230 16 P CA 0.064 63.106 63.100 -0.097 0.000 0.788 16 P CB 1.013 32.701 31.700 -0.020 0.000 0.949 17 Y N 0.729 121.050 120.300 0.035 0.000 2.569 17 Y HA -0.138 4.411 4.550 -0.001 0.000 0.293 17 Y C 1.769 177.685 175.900 0.026 0.000 1.144 17 Y CA 1.646 59.761 58.100 0.026 0.000 1.321 17 Y CB -0.652 37.817 38.460 0.014 0.000 0.982 17 Y HN 0.400 nan 8.280 nan 0.000 0.558 18 D N -1.963 118.516 120.400 0.132 0.000 2.402 18 D HA 0.172 4.812 4.640 -0.001 0.000 0.216 18 D C 1.627 177.931 176.300 0.008 0.000 1.128 18 D CA 0.511 54.556 54.000 0.074 0.000 0.833 18 D CB -0.419 40.419 40.800 0.063 0.000 0.971 18 D HN 0.103 nan 8.370 nan 0.000 0.503 19 A N 0.358 123.154 122.820 -0.040 0.000 2.121 19 A HA 0.079 4.399 4.320 -0.001 0.000 0.218 19 A C 1.863 179.338 177.584 -0.181 0.000 1.154 19 A CA 0.639 52.595 52.037 -0.135 0.000 0.679 19 A CB -0.405 18.454 19.000 -0.235 0.000 0.795 19 A HN 0.364 nan 8.150 nan 0.000 0.458 20 L N -0.606 120.541 121.223 -0.125 0.000 2.858 20 L HA 0.180 4.520 4.340 -0.001 0.000 0.251 20 L C -0.059 176.846 176.870 0.059 0.000 1.149 20 L CA -0.334 54.464 54.840 -0.070 0.000 0.955 20 L CB 0.041 42.048 42.059 -0.086 0.000 1.289 20 L HN 0.317 nan 8.230 nan 0.000 0.542 21 E N 2.470 122.680 120.200 0.016 0.000 2.404 21 E HA 0.028 4.377 4.350 -0.001 0.000 0.261 21 E C -1.486 175.028 176.600 -0.145 0.000 1.074 21 E CA -1.266 55.118 56.400 -0.026 0.000 0.917 21 E CB 0.622 30.311 29.700 -0.019 0.000 0.965 21 E HN -0.008 nan 8.360 nan 0.000 0.433 22 P HA -0.028 nan 4.420 nan 0.000 0.257 22 P C 0.325 177.529 177.300 -0.160 0.000 1.281 22 P CA 0.697 63.655 63.100 -0.237 0.000 0.826 22 P CB 0.337 31.891 31.700 -0.242 0.000 1.237 23 H N 0.374 119.514 119.070 0.117 0.000 2.343 23 H HA 0.191 4.747 4.556 -0.001 0.000 0.303 23 H C 1.075 176.585 175.328 0.304 0.000 1.068 23 H CA 0.723 56.888 56.048 0.196 0.000 1.359 23 H CB 0.167 29.996 29.762 0.111 0.000 1.402 23 H HN 0.192 nan 8.280 nan 0.000 0.515 24 I N 2.182 122.968 120.570 0.359 0.000 2.389 24 I HA 0.084 4.254 4.170 -0.001 0.000 0.288 24 I C 0.365 176.622 176.117 0.233 0.000 0.999 24 I CA -0.649 60.871 61.300 0.368 0.000 1.129 24 I CB 1.816 40.063 38.000 0.412 0.000 1.288 24 I HN 0.089 nan 8.210 nan 0.000 0.444 25 S N 6.153 121.974 115.700 0.201 0.000 2.600 25 S HA 0.250 4.719 4.470 -0.001 0.000 0.265 25 S C 1.212 175.898 174.600 0.144 0.000 1.325 25 S CA -0.452 57.822 58.200 0.123 0.000 1.002 25 S CB 1.526 64.772 63.200 0.077 0.000 0.921 25 S HN 0.765 nan 8.310 nan 0.000 0.554 26 R N 0.638 121.203 120.500 0.108 0.000 2.081 26 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 26 R C 2.154 178.510 176.300 0.094 0.000 1.131 26 R CA 1.884 58.058 56.100 0.122 0.000 0.960 26 R CB -0.599 29.758 30.300 0.094 0.000 0.856 26 R HN 0.960 nan 8.270 nan 0.000 0.436 27 E N 0.134 120.376 120.200 0.071 0.000 2.031 27 E HA -0.282 4.068 4.350 -0.001 0.000 0.193 27 E C 1.964 178.625 176.600 0.102 0.000 0.994 27 E CA 1.595 58.027 56.400 0.054 0.000 0.800 27 E CB -0.020 29.708 29.700 0.048 0.000 0.752 27 E HN 0.226 nan 8.360 nan 0.000 0.447 28 Q N 0.908 120.802 119.800 0.157 0.000 2.077 28 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 28 Q C 2.144 178.340 176.000 0.326 0.000 0.989 28 Q CA 1.522 57.470 55.803 0.241 0.000 0.853 28 Q CB -0.438 28.474 28.738 0.291 0.000 0.907 28 Q HN 0.409 nan 8.270 nan 0.000 0.418 29 L N -0.637 120.773 121.223 0.312 0.000 2.109 29 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 29 L C 1.877 178.909 176.870 0.270 0.000 1.086 29 L CA 1.690 56.748 54.840 0.363 0.000 0.760 29 L CB -0.388 41.869 42.059 0.329 0.000 0.910 29 L HN 0.338 nan 8.230 nan 0.000 0.437 30 T N -0.033 114.558 114.554 0.062 0.000 2.777 30 T HA -0.199 4.151 4.350 -0.001 0.000 0.266 30 T C 1.794 176.447 174.700 -0.078 0.000 1.040 30 T CA 1.675 63.589 62.100 -0.311 0.000 1.141 30 T CB -0.105 68.480 68.868 -0.472 0.000 0.868 30 T HN 0.373 nan 8.240 nan 0.000 0.444 31 I N -0.063 120.533 120.570 0.044 0.000 2.406 31 I HA -0.126 4.044 4.170 -0.001 0.000 0.249 31 I C 2.398 178.647 176.117 0.221 0.000 1.122 31 I CA 1.303 62.644 61.300 0.068 0.000 1.431 31 I CB -0.193 37.842 38.000 0.059 0.000 1.087 31 I HN 0.394 nan 8.210 nan 0.000 0.424 32 H N -0.126 119.116 119.070 0.286 0.000 2.319 32 H HA -0.300 4.256 4.556 -0.001 0.000 0.297 32 H C 2.326 177.957 175.328 0.504 0.000 1.097 32 H CA 2.138 58.457 56.048 0.451 0.000 1.285 32 H CB -0.153 29.996 29.762 0.645 0.000 1.368 32 H HN 0.485 nan 8.280 nan 0.000 0.495 33 H N -0.033 119.273 119.070 0.394 0.000 2.333 33 H HA -0.061 4.494 4.556 -0.001 0.000 0.302 33 H C 1.791 177.224 175.328 0.174 0.000 1.075 33 H CA 1.418 57.623 56.048 0.262 0.000 1.348 33 H CB 0.385 30.143 29.762 -0.007 0.000 1.393 33 H HN 0.544 nan 8.280 nan 0.000 0.509 34 Q N -0.477 119.319 119.800 -0.005 0.000 2.376 34 Q HA 0.000 4.340 4.340 -0.001 0.000 0.206 34 Q C 1.813 177.713 176.000 -0.166 0.000 0.921 34 Q CA 0.206 55.908 55.803 -0.168 0.000 0.911 34 Q CB 0.673 29.336 28.738 -0.126 0.000 1.032 34 Q HN 0.270 nan 8.270 nan 0.000 0.510 35 K N -0.186 120.116 120.400 -0.164 0.000 2.161 35 K HA 0.076 4.396 4.320 -0.001 0.000 0.205 35 K C 1.891 178.264 176.600 -0.378 0.000 1.035 35 K CA 0.866 56.971 56.287 -0.303 0.000 0.970 35 K CB -0.242 31.999 32.500 -0.432 0.000 0.866 35 K HN 0.222 nan 8.250 nan 0.000 0.461 36 H N 0.037 119.007 119.070 -0.167 0.000 2.317 36 H HA -0.021 4.535 4.556 -0.001 0.000 0.304 36 H C 2.199 177.247 175.328 -0.468 0.000 1.067 36 H CA 1.367 57.195 56.048 -0.367 0.000 1.352 36 H CB -0.354 29.114 29.762 -0.490 0.000 1.398 36 H HN 0.426 nan 8.280 nan 0.000 0.510 37 H N 0.577 119.543 119.070 -0.174 0.000 2.352 37 H HA -0.184 4.372 4.556 -0.001 0.000 0.299 37 H C 2.441 177.692 175.328 -0.128 0.000 1.097 37 H CA 1.300 57.257 56.048 -0.151 0.000 1.311 37 H CB 0.462 30.319 29.762 0.157 0.000 1.377 37 H HN 0.166 nan 8.280 nan 0.000 0.504 38 Q N 0.843 120.576 119.800 -0.112 0.000 2.096 38 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 38 Q C 2.334 178.229 176.000 -0.175 0.000 0.982 38 Q CA 1.798 57.499 55.803 -0.170 0.000 0.850 38 Q CB -0.504 28.119 28.738 -0.191 0.000 0.901 38 Q HN 0.541 nan 8.270 nan 0.000 0.422 39 A N -0.751 121.897 122.820 -0.287 0.000 1.978 39 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 39 A C 1.701 179.127 177.584 -0.263 0.000 1.170 39 A CA 1.605 53.462 52.037 -0.300 0.000 0.636 39 A CB -0.877 17.906 19.000 -0.362 0.000 0.810 39 A HN 0.552 nan 8.150 nan 0.000 0.448 40 Y N -0.544 119.794 120.300 0.063 0.000 2.263 40 Y HA -0.059 4.491 4.550 -0.001 0.000 0.292 40 Y C 2.556 178.436 175.900 -0.034 0.000 1.130 40 Y CA 0.470 58.619 58.100 0.082 0.000 1.179 40 Y CB -1.090 37.404 38.460 0.057 0.000 0.998 40 Y HN 0.066 nan 8.280 nan 0.000 0.532 41 V N 0.594 120.581 119.914 0.121 0.000 2.252 41 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 41 V C 1.916 178.002 176.094 -0.013 0.000 1.056 41 V CA 2.351 64.677 62.300 0.044 0.000 1.022 41 V CB -0.563 31.291 31.823 0.052 0.000 0.641 41 V HN 0.360 nan 8.190 nan 0.000 0.445 42 D N 0.258 120.617 120.400 -0.068 0.000 2.144 42 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 42 D C 2.180 178.391 176.300 -0.148 0.000 0.978 42 D CA 1.508 55.454 54.000 -0.089 0.000 0.833 42 D CB -0.617 40.123 40.800 -0.099 0.000 0.961 42 D HN 0.484 nan 8.370 nan 0.000 0.470 43 G N 1.131 109.727 108.800 -0.341 0.000 2.459 43 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 43 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 43 G C 1.747 176.448 174.900 -0.332 0.000 1.183 43 G CA 1.425 46.069 45.100 -0.761 0.000 0.776 43 G HN 0.396 nan 8.290 nan 0.000 0.552 44 A N 0.975 123.704 122.820 -0.152 0.000 1.933 44 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 44 A C 2.297 180.000 177.584 0.199 0.000 1.175 44 A CA 1.894 53.984 52.037 0.087 0.000 0.628 44 A CB -0.399 18.568 19.000 -0.055 0.000 0.814 44 A HN 0.353 nan 8.150 nan 0.000 0.444 45 N N 0.508 119.319 118.700 0.185 0.000 2.142 45 N HA -0.072 4.668 4.740 -0.001 0.000 0.186 45 N C 1.913 177.514 175.510 0.150 0.000 1.023 45 N CA 1.507 54.705 53.050 0.247 0.000 0.852 45 N CB -0.635 37.932 38.487 0.135 0.000 0.998 45 N HN 0.441 nan 8.380 nan 0.000 0.424 46 A N 0.959 123.813 122.820 0.056 0.000 1.940 46 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 46 A C 2.202 179.843 177.584 0.094 0.000 1.176 46 A CA 1.107 53.170 52.037 0.043 0.000 0.631 46 A CB -0.630 18.379 19.000 0.015 0.000 0.814 46 A HN 0.241 nan 8.150 nan 0.000 0.446 47 L N -0.488 120.810 121.223 0.125 0.000 2.131 47 L HA 0.033 4.372 4.340 -0.001 0.000 0.206 47 L C 2.246 179.207 176.870 0.151 0.000 1.087 47 L CA 1.316 56.242 54.840 0.144 0.000 0.767 47 L CB -0.462 41.707 42.059 0.182 0.000 0.917 47 L HN 0.392 nan 8.230 nan 0.000 0.441 48 L N -0.765 120.573 121.223 0.191 0.000 2.012 48 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 48 L C 2.791 179.779 176.870 0.196 0.000 1.073 48 L CA 1.494 56.447 54.840 0.188 0.000 0.748 48 L CB -0.548 41.649 42.059 0.231 0.000 0.891 48 L HN 0.256 nan 8.230 nan 0.000 0.431 49 R N -0.016 120.632 120.500 0.246 0.000 2.081 49 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 49 R C 2.342 178.711 176.300 0.115 0.000 1.131 49 R CA 1.418 57.633 56.100 0.193 0.000 0.960 49 R CB -0.306 30.066 30.300 0.120 0.000 0.856 49 R HN 0.303 nan 8.270 nan 0.000 0.436 50 K N 1.212 121.671 120.400 0.098 0.000 2.044 50 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 50 K C 2.055 178.697 176.600 0.071 0.000 1.049 50 K CA 1.410 57.742 56.287 0.075 0.000 0.927 50 K CB -0.104 32.441 32.500 0.076 0.000 0.713 50 K HN 0.140 nan 8.250 nan 0.000 0.443 51 L N 0.778 122.048 121.223 0.079 0.000 2.093 51 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 51 L C 2.117 179.019 176.870 0.054 0.000 1.085 51 L CA 0.967 55.845 54.840 0.064 0.000 0.755 51 L CB -0.488 41.610 42.059 0.066 0.000 0.904 51 L HN 0.251 nan 8.230 nan 0.000 0.435 52 D N 0.230 120.667 120.400 0.063 0.000 2.097 52 D HA -0.208 4.431 4.640 -0.001 0.000 0.195 52 D C 2.042 178.371 176.300 0.049 0.000 0.989 52 D CA 1.215 55.247 54.000 0.053 0.000 0.827 52 D CB -0.017 40.829 40.800 0.076 0.000 0.966 52 D HN 0.345 nan 8.370 nan 0.000 0.456 53 E N 0.336 120.569 120.200 0.055 0.000 2.085 53 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 53 E C 2.044 178.665 176.600 0.035 0.000 0.994 53 E CA 1.071 57.497 56.400 0.043 0.000 0.801 53 E CB -0.016 29.709 29.700 0.042 0.000 0.743 53 E HN 0.186 nan 8.360 nan 0.000 0.453 54 A N 0.803 123.645 122.820 0.037 0.000 1.969 54 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 54 A C 2.006 179.606 177.584 0.027 0.000 1.169 54 A CA 1.237 53.292 52.037 0.031 0.000 0.635 54 A CB -0.276 18.744 19.000 0.034 0.000 0.810 54 A HN 0.092 nan 8.150 nan 0.000 0.445 55 R N -0.334 120.182 120.500 0.027 0.000 2.090 55 R HA -0.055 4.284 4.340 -0.001 0.000 0.228 55 R C 2.026 178.337 176.300 0.019 0.000 1.110 55 R CA 1.440 57.553 56.100 0.022 0.000 0.973 55 R CB -0.224 30.088 30.300 0.020 0.000 0.869 55 R HN 0.673 nan 8.270 nan 0.000 0.440 56 E N 0.227 120.440 120.200 0.021 0.000 2.106 56 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 56 E C 1.560 178.170 176.600 0.017 0.000 0.984 56 E CA 1.507 57.919 56.400 0.019 0.000 0.806 56 E CB 0.066 29.780 29.700 0.022 0.000 0.750 56 E HN 0.284 nan 8.360 nan 0.000 0.458 57 S N 0.468 116.179 115.700 0.019 0.000 2.605 57 S HA 0.011 4.480 4.470 -0.001 0.000 0.217 57 S C 0.399 175.008 174.600 0.015 0.000 0.958 57 S CA 0.290 58.500 58.200 0.016 0.000 0.919 57 S CB 0.133 63.343 63.200 0.017 0.000 0.780 57 S HN 0.178 nan 8.310 nan 0.000 0.507 58 D N 1.772 122.181 120.400 0.016 0.000 2.702 58 D HA -0.162 4.478 4.640 -0.001 0.000 0.233 58 D C 0.180 176.490 176.300 0.015 0.000 1.164 58 D CA 1.375 55.384 54.000 0.015 0.000 0.638 58 D CB -1.501 39.306 40.800 0.013 0.000 1.041 58 D HN 0.745 nan 8.370 nan 0.000 0.422 59 T N -2.925 111.639 114.554 0.018 0.000 2.948 59 T HA 0.612 4.962 4.350 -0.001 0.000 0.285 59 T C 0.014 174.726 174.700 0.020 0.000 1.019 59 T CA -1.106 61.005 62.100 0.018 0.000 1.013 59 T CB 1.510 70.389 68.868 0.018 0.000 1.117 59 T HN -0.060 nan 8.240 nan 0.000 0.533 60 D N 0.700 121.112 120.400 0.019 0.000 2.304 60 D HA 0.482 5.122 4.640 -0.001 0.000 0.247 60 D C 0.277 176.592 176.300 0.024 0.000 1.089 60 D CA -0.333 53.679 54.000 0.020 0.000 0.910 60 D CB 1.237 42.048 40.800 0.018 0.000 1.199 60 D HN 0.693 nan 8.370 nan 0.000 0.426 61 V N -1.584 118.346 119.914 0.027 0.000 3.074 61 V HA 0.469 4.588 4.120 -0.001 0.000 0.314 61 V C -0.319 175.793 176.094 0.030 0.000 1.117 61 V CA -1.126 61.193 62.300 0.031 0.000 1.014 61 V CB 2.124 33.969 31.823 0.038 0.000 1.057 61 V HN 0.293 nan 8.190 nan 0.000 0.438 62 D N 1.719 122.138 120.400 0.032 0.000 2.416 62 D HA 0.189 4.829 4.640 -0.001 0.000 0.240 62 D C 1.132 177.454 176.300 0.037 0.000 1.250 62 D CA 0.107 54.126 54.000 0.031 0.000 0.967 62 D CB 0.483 41.300 40.800 0.030 0.000 1.059 62 D HN 0.728 nan 8.370 nan 0.000 0.512 63 I N 0.968 121.560 120.570 0.036 0.000 2.876 63 I HA 0.004 4.173 4.170 -0.001 0.000 0.264 63 I C 2.039 178.183 176.117 0.044 0.000 1.204 63 I CA 0.120 61.445 61.300 0.042 0.000 1.485 63 I CB 0.017 38.040 38.000 0.039 0.000 1.103 63 I HN 0.104 nan 8.210 nan 0.000 0.446 64 K N 2.172 122.594 120.400 0.036 0.000 1.991 64 K HA -0.201 4.119 4.320 -0.001 0.000 0.212 64 K C 2.278 178.902 176.600 0.040 0.000 1.049 64 K CA 2.069 58.377 56.287 0.034 0.000 0.932 64 K CB -0.334 32.181 32.500 0.025 0.000 0.717 64 K HN 0.447 nan 8.250 nan 0.000 0.441 65 A N 0.958 123.801 122.820 0.038 0.000 1.883 65 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 65 A C 2.371 179.992 177.584 0.062 0.000 1.186 65 A CA 2.121 54.183 52.037 0.042 0.000 0.624 65 A CB -1.013 18.009 19.000 0.037 0.000 0.822 65 A HN 0.558 nan 8.150 nan 0.000 0.444 66 A N -0.208 122.653 122.820 0.068 0.000 1.865 66 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 66 A C 2.173 179.819 177.584 0.102 0.000 1.191 66 A CA 1.642 53.732 52.037 0.088 0.000 0.623 66 A CB -0.661 18.386 19.000 0.078 0.000 0.826 66 A HN 0.487 nan 8.150 nan 0.000 0.444 67 L N -1.066 120.208 121.223 0.085 0.000 2.156 67 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 67 L C 2.540 179.469 176.870 0.099 0.000 1.095 67 L CA 1.311 56.205 54.840 0.090 0.000 0.770 67 L CB -0.501 41.601 42.059 0.071 0.000 0.914 67 L HN 0.380 nan 8.230 nan 0.000 0.439 68 K N 0.304 120.755 120.400 0.085 0.000 2.026 68 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 68 K C 2.043 178.717 176.600 0.122 0.000 1.048 68 K CA 1.602 57.940 56.287 0.084 0.000 0.929 68 K CB -0.092 32.438 32.500 0.049 0.000 0.713 68 K HN 0.272 nan 8.250 nan 0.000 0.439 69 E N 0.936 121.210 120.200 0.125 0.000 2.077 69 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 69 E C 2.059 178.824 176.600 0.275 0.000 0.989 69 E CA 0.714 57.222 56.400 0.179 0.000 0.800 69 E CB 0.028 29.839 29.700 0.186 0.000 0.746 69 E HN 0.102 nan 8.360 nan 0.000 0.452 70 L N 0.846 122.207 121.223 0.229 0.000 2.046 70 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 70 L C 2.436 179.425 176.870 0.199 0.000 1.077 70 L CA 2.322 57.300 54.840 0.230 0.000 0.747 70 L CB -0.603 41.561 42.059 0.174 0.000 0.896 70 L HN 0.215 nan 8.230 nan 0.000 0.432 71 S N -1.297 114.505 115.700 0.171 0.000 2.402 71 S HA -0.234 4.235 4.470 -0.001 0.000 0.229 71 S C 2.062 176.753 174.600 0.151 0.000 1.021 71 S CA 1.054 59.336 58.200 0.137 0.000 0.974 71 S CB -1.184 62.087 63.200 0.118 0.000 0.800 71 S HN 0.489 nan 8.310 nan 0.000 0.484 72 F N 2.435 122.416 119.950 0.051 0.000 2.075 72 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 72 F C 2.245 178.071 175.800 0.042 0.000 1.113 72 F CA 1.943 59.966 58.000 0.039 0.000 1.218 72 F CB -0.766 38.199 39.000 -0.059 0.000 0.984 72 F HN 0.277 nan 8.300 nan 0.000 0.472 73 H N -1.334 117.785 119.070 0.082 0.000 2.395 73 H HA -0.051 4.504 4.556 -0.001 0.000 0.299 73 H C 2.266 177.504 175.328 -0.150 0.000 1.070 73 H CA 1.422 57.452 56.048 -0.029 0.000 1.356 73 H CB -0.126 29.760 29.762 0.206 0.000 1.401 73 H HN 0.154 nan 8.280 nan 0.000 0.524 74 V N 0.108 120.032 119.914 0.017 0.000 2.427 74 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 74 V C 2.585 178.623 176.094 -0.093 0.000 1.051 74 V CA 1.718 63.965 62.300 -0.090 0.000 1.048 74 V CB -0.862 30.960 31.823 -0.002 0.000 0.666 74 V HN 0.627 nan 8.190 nan 0.000 0.456 75 G N 0.386 109.102 108.800 -0.141 0.000 2.421 75 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 75 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 75 G C 1.665 176.238 174.900 -0.545 0.000 1.171 75 G CA 0.981 45.935 45.100 -0.243 0.000 0.775 75 G HN 0.559 nan 8.290 nan 0.000 0.543 76 G N 0.096 108.334 108.800 -0.936 0.000 2.491 76 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.218 76 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.218 76 G C 1.645 176.177 174.900 -0.613 0.000 1.180 76 G CA 1.337 45.429 45.100 -1.680 0.000 0.774 76 G HN 0.464 nan 8.290 nan 0.000 0.562 77 Y N 1.140 121.239 120.300 -0.335 0.000 2.097 77 Y HA -0.164 4.386 4.550 -0.001 0.000 0.282 77 Y C 2.906 178.793 175.900 -0.021 0.000 1.152 77 Y CA 2.027 60.104 58.100 -0.038 0.000 1.136 77 Y CB -0.489 37.859 38.460 -0.186 0.000 0.975 77 Y HN 0.041 nan 8.280 nan 0.000 0.498 78 V N 0.597 120.465 119.914 -0.077 0.000 2.295 78 V HA -0.328 3.792 4.120 -0.001 0.000 0.246 78 V C 2.483 178.459 176.094 -0.196 0.000 1.049 78 V CA 2.129 64.394 62.300 -0.058 0.000 1.024 78 V CB -0.789 31.040 31.823 0.010 0.000 0.648 78 V HN 0.469 nan 8.190 nan 0.000 0.447 79 L N -1.021 119.897 121.223 -0.509 0.000 2.056 79 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 79 L C 2.551 178.995 176.870 -0.711 0.000 1.078 79 L CA 1.624 55.945 54.840 -0.864 0.000 0.749 79 L CB -0.718 40.268 42.059 -1.787 0.000 0.901 79 L HN 0.386 nan 8.230 nan 0.000 0.433 80 H N -0.946 117.724 119.070 -0.668 0.000 2.421 80 H HA -0.184 4.372 4.556 -0.001 0.000 0.298 80 H C 1.865 176.729 175.328 -0.773 0.000 1.087 80 H CA 1.396 56.969 56.048 -0.791 0.000 1.330 80 H CB -0.018 29.043 29.762 -1.170 0.000 1.388 80 H HN 0.094 nan 8.280 nan 0.000 0.526 81 L N -0.431 120.610 121.223 -0.303 0.000 2.017 81 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 81 L C 1.536 178.395 176.870 -0.020 0.000 1.073 81 L CA 1.649 56.452 54.840 -0.061 0.000 0.745 81 L CB -0.658 41.307 42.059 -0.157 0.000 0.894 81 L HN 0.126 nan 8.230 nan 0.000 0.432 82 F N -1.685 118.184 119.950 -0.134 0.000 2.259 82 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 82 F C 2.191 178.010 175.800 0.033 0.000 1.088 82 F CA 1.197 59.173 58.000 -0.040 0.000 1.358 82 F CB -0.761 38.205 39.000 -0.056 0.000 1.040 82 F HN 0.139 nan 8.300 nan 0.000 0.505 83 F N -0.182 119.728 119.950 -0.067 0.000 2.051 83 F HA -0.217 4.310 4.527 -0.001 0.000 0.296 83 F C 1.990 177.827 175.800 0.060 0.000 1.122 83 F CA 1.439 59.387 58.000 -0.088 0.000 1.201 83 F CB -1.132 37.656 39.000 -0.355 0.000 0.978 83 F HN -0.007 nan 8.300 nan 0.000 0.472 84 W N 0.167 121.491 121.300 0.039 0.000 2.325 84 W HA -0.131 4.528 4.660 -0.001 0.000 0.299 84 W C 2.635 179.113 176.519 -0.069 0.000 1.215 84 W CA 0.588 57.881 57.345 -0.087 0.000 1.244 84 W CB -1.173 28.241 29.460 -0.077 0.000 1.140 84 W HN 0.185 nan 8.180 nan 0.000 0.523 85 G N 0.680 109.578 108.800 0.164 0.000 2.448 85 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 85 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 85 G C 0.975 175.908 174.900 0.054 0.000 1.135 85 G CA 0.970 46.102 45.100 0.053 0.000 0.784 85 G HN 0.496 nan 8.290 nan 0.000 0.543 86 N N -0.658 118.081 118.700 0.066 0.000 2.320 86 N HA 0.267 5.006 4.740 -0.001 0.000 0.237 86 N C 0.068 175.526 175.510 -0.087 0.000 1.129 86 N CA -0.187 52.864 53.050 0.001 0.000 0.854 86 N CB 0.206 38.717 38.487 0.040 0.000 1.083 86 N HN 0.220 nan 8.380 nan 0.000 0.504 87 M N 0.047 119.631 119.600 -0.027 0.000 2.716 87 M HA 0.621 5.100 4.480 -0.001 0.000 0.307 87 M C -0.076 176.224 176.300 0.001 0.000 1.223 87 M CA -0.792 54.447 55.300 -0.101 0.000 0.871 87 M CB 2.587 35.120 32.600 -0.111 0.000 1.739 87 M HN 0.152 nan 8.290 nan 0.000 0.475 88 G N 0.398 109.089 108.800 -0.182 0.000 2.548 88 G HA2 0.573 4.533 3.960 -0.001 0.000 0.301 88 G HA3 0.573 4.533 3.960 -0.001 0.000 0.301 88 G C -3.377 171.351 174.900 -0.286 0.000 1.349 88 G CA -0.978 43.977 45.100 -0.242 0.000 0.792 88 G HN 0.299 nan 8.290 nan 0.000 0.481 89 P HA 0.221 nan 4.420 nan 0.000 0.263 89 P C 0.900 178.153 177.300 -0.079 0.000 1.175 89 P CA 0.827 63.842 63.100 -0.141 0.000 0.761 89 P CB 1.041 32.690 31.700 -0.086 0.000 0.794 90 A N 4.233 127.040 122.820 -0.021 0.000 1.978 90 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 90 A C 1.556 179.144 177.584 0.007 0.000 1.170 90 A CA 1.873 53.913 52.037 0.005 0.000 0.636 90 A CB -0.962 18.139 19.000 0.168 0.000 0.810 90 A HN 0.675 nan 8.150 nan 0.000 0.448 91 D N -1.038 119.370 120.400 0.013 0.000 2.349 91 D HA -0.044 4.595 4.640 -0.001 0.000 0.224 91 D C 0.894 177.197 176.300 0.004 0.000 1.029 91 D CA 0.793 54.802 54.000 0.014 0.000 0.879 91 D CB -0.110 40.699 40.800 0.015 0.000 0.906 91 D HN 0.649 nan 8.370 nan 0.000 0.528 92 E N -0.620 119.575 120.200 -0.008 0.000 2.539 92 E HA 0.172 4.522 4.350 -0.001 0.000 0.215 92 E C 0.205 176.802 176.600 -0.005 0.000 0.965 92 E CA -0.165 56.233 56.400 -0.004 0.000 1.019 92 E CB 0.992 30.688 29.700 -0.007 0.000 1.059 92 E HN 0.211 nan 8.360 nan 0.000 0.496 93 C N -1.061 118.225 119.300 -0.022 0.000 3.327 93 C HA 0.850 5.310 4.460 -0.001 0.000 0.366 93 C C 1.091 176.071 174.990 -0.016 0.000 2.438 93 C CA -0.165 58.830 59.018 -0.038 0.000 1.438 93 C CB 0.776 28.445 27.740 -0.120 0.000 2.876 93 C HN 0.547 nan 8.230 nan 0.000 0.483 94 G N -0.102 108.671 108.800 -0.044 0.000 2.562 94 G HA2 0.366 4.326 3.960 -0.001 0.000 0.250 94 G HA3 0.366 4.326 3.960 -0.001 0.000 0.250 94 G C 0.552 175.596 174.900 0.241 0.000 1.269 94 G CA 0.365 45.497 45.100 0.055 0.000 0.919 94 G HN 2.813 nan 8.290 nan 0.000 0.574 95 G N -0.823 108.089 108.800 0.186 0.000 2.601 95 G HA2 0.290 4.249 3.960 -0.001 0.000 0.261 95 G HA3 0.290 4.249 3.960 -0.001 0.000 0.261 95 G C 0.049 174.979 174.900 0.050 0.000 1.289 95 G CA 1.528 46.687 45.100 0.097 0.000 0.920 95 G HN 2.243 nan 8.290 nan 0.000 0.571 96 E N 0.195 120.180 120.200 -0.359 0.000 2.378 96 E HA 0.726 5.075 4.350 -0.001 0.000 0.265 96 E C -2.679 173.295 176.600 -1.043 0.000 0.932 96 E CA -2.055 53.709 56.400 -1.061 0.000 0.795 96 E CB 2.562 31.237 29.700 -1.709 0.000 1.296 96 E HN 0.556 nan 8.360 nan 0.000 0.438 97 P HA 0.064 nan 4.420 nan 0.000 0.276 97 P C -0.589 176.435 177.300 -0.460 0.000 1.261 97 P CA -0.272 62.324 63.100 -0.840 0.000 0.800 97 P CB 1.150 32.278 31.700 -0.953 0.000 1.066 98 S N -1.910 113.652 115.700 -0.230 0.000 2.811 98 S HA 0.790 5.260 4.470 -0.001 0.000 0.311 98 S C 0.363 174.927 174.600 -0.060 0.000 1.152 98 S CA -0.035 58.079 58.200 -0.143 0.000 0.864 98 S CB 0.894 64.032 63.200 -0.103 0.000 1.226 98 S HN 0.927 nan 8.310 nan 0.000 0.541 99 G N 1.231 110.015 108.800 -0.027 0.000 2.562 99 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.250 99 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.250 99 G C 0.341 175.282 174.900 0.069 0.000 1.269 99 G CA 0.392 45.504 45.100 0.021 0.000 0.919 99 G HN 0.834 nan 8.290 nan 0.000 0.574 100 K N -0.645 119.837 120.400 0.136 0.000 2.063 100 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 100 K C 2.682 179.520 176.600 0.397 0.000 1.048 100 K CA 1.660 58.111 56.287 0.273 0.000 0.928 100 K CB -0.256 32.395 32.500 0.251 0.000 0.713 100 K HN 0.341 nan 8.250 nan 0.000 0.442 101 L N 1.320 122.718 121.223 0.292 0.000 2.013 101 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 101 L C 2.245 179.069 176.870 -0.077 0.000 1.073 101 L CA 2.021 56.847 54.840 -0.023 0.000 0.753 101 L CB -0.777 41.226 42.059 -0.092 0.000 0.890 101 L HN 0.163 nan 8.230 nan 0.000 0.432 102 A N -0.816 121.956 122.820 -0.080 0.000 1.908 102 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 102 A C 2.135 179.703 177.584 -0.026 0.000 1.181 102 A CA 1.995 53.958 52.037 -0.122 0.000 0.627 102 A CB -0.692 18.221 19.000 -0.145 0.000 0.818 102 A HN 0.656 nan 8.150 nan 0.000 0.445 103 E N -1.612 118.614 120.200 0.042 0.000 2.077 103 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 103 E C 1.844 178.459 176.600 0.026 0.000 0.989 103 E CA 1.446 57.864 56.400 0.030 0.000 0.800 103 E CB -0.315 29.405 29.700 0.033 0.000 0.746 103 E HN 0.796 nan 8.360 nan 0.000 0.452 104 Y N 0.778 121.096 120.300 0.031 0.000 2.242 104 Y HA -0.121 4.428 4.550 -0.001 0.000 0.291 104 Y C 2.149 178.080 175.900 0.051 0.000 1.137 104 Y CA 0.904 59.033 58.100 0.047 0.000 1.181 104 Y CB -0.045 38.436 38.460 0.036 0.000 0.989 104 Y HN 0.009 nan 8.280 nan 0.000 0.527 105 I N -0.321 120.329 120.570 0.135 0.000 2.286 105 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 105 I C 2.237 178.504 176.117 0.250 0.000 1.115 105 I CA 1.397 62.793 61.300 0.159 0.000 1.392 105 I CB -0.316 37.587 38.000 -0.161 0.000 1.065 105 I HN 0.319 nan 8.210 nan 0.000 0.418 106 E N 1.124 121.397 120.200 0.122 0.000 2.031 106 E HA -0.288 4.062 4.350 -0.001 0.000 0.193 106 E C 2.176 178.827 176.600 0.086 0.000 0.994 106 E CA 1.780 58.240 56.400 0.100 0.000 0.800 106 E CB -0.054 29.668 29.700 0.037 0.000 0.752 106 E HN 0.525 nan 8.360 nan 0.000 0.447 107 K N 0.373 120.793 120.400 0.032 0.000 2.155 107 K HA -0.107 4.212 4.320 -0.001 0.000 0.203 107 K C 1.347 177.946 176.600 -0.001 0.000 1.052 107 K CA 1.648 57.928 56.287 -0.013 0.000 0.948 107 K CB 0.188 32.628 32.500 -0.099 0.000 0.728 107 K HN -0.068 nan 8.250 nan 0.000 0.448 108 D N -0.225 120.187 120.400 0.020 0.000 2.240 108 D HA 0.007 4.647 4.640 -0.001 0.000 0.206 108 D C 1.078 177.183 176.300 -0.325 0.000 0.963 108 D CA 0.897 54.816 54.000 -0.134 0.000 0.863 108 D CB 0.133 40.842 40.800 -0.152 0.000 0.973 108 D HN 0.283 nan 8.370 nan 0.000 0.501 109 F N -0.827 119.193 119.950 0.115 0.000 2.724 109 F HA 0.297 4.824 4.527 -0.001 0.000 0.306 109 F C 1.971 177.821 175.800 0.083 0.000 1.100 109 F CA 0.307 58.383 58.000 0.126 0.000 1.255 109 F CB 0.996 40.108 39.000 0.188 0.000 1.072 109 F HN 0.031 nan 8.300 nan 0.000 0.589 110 G N 0.476 109.397 108.800 0.201 0.000 2.383 110 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.229 110 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.229 110 G C 0.349 175.323 174.900 0.124 0.000 1.089 110 G CA 0.258 45.435 45.100 0.127 0.000 0.640 110 G HN 0.771 nan 8.290 nan 0.000 0.510 111 S N -1.525 114.275 115.700 0.167 0.000 2.611 111 S HA 0.635 5.104 4.470 -0.001 0.000 0.268 111 S C 0.323 175.021 174.600 0.164 0.000 1.156 111 S CA 0.374 58.656 58.200 0.136 0.000 0.817 111 S CB 0.989 64.245 63.200 0.093 0.000 1.122 111 S HN 1.196 nan 8.310 nan 0.000 0.466 112 F N 1.831 121.774 119.950 -0.012 0.000 2.126 112 F HA 0.023 4.549 4.527 -0.001 0.000 0.299 112 F C 2.105 177.888 175.800 -0.028 0.000 1.096 112 F CA 2.339 60.314 58.000 -0.041 0.000 1.255 112 F CB -0.520 38.404 39.000 -0.127 0.000 0.997 112 F HN 0.791 nan 8.300 nan 0.000 0.479 113 E N 0.092 120.261 120.200 -0.052 0.000 2.049 113 E HA -0.256 4.094 4.350 -0.001 0.000 0.198 113 E C 2.231 178.705 176.600 -0.211 0.000 1.007 113 E CA 1.638 57.933 56.400 -0.176 0.000 0.809 113 E CB -0.364 29.305 29.700 -0.051 0.000 0.749 113 E HN 0.193 nan 8.360 nan 0.000 0.450 114 R N -0.001 120.459 120.500 -0.066 0.000 2.083 114 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 114 R C 2.110 178.369 176.300 -0.069 0.000 1.137 114 R CA 1.574 57.674 56.100 -0.000 0.000 0.951 114 R CB -1.030 29.352 30.300 0.137 0.000 0.851 114 R HN 0.288 nan 8.270 nan 0.000 0.434 115 F N 1.168 120.923 119.950 -0.325 0.000 2.065 115 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 115 F C 2.366 177.852 175.800 -0.523 0.000 1.112 115 F CA 2.327 59.892 58.000 -0.725 0.000 1.212 115 F CB -0.616 37.822 39.000 -0.936 0.000 0.975 115 F HN 0.043 nan 8.300 nan 0.000 0.476 116 R N 0.556 120.466 120.500 -0.984 0.000 2.117 116 R HA -0.232 4.107 4.340 -0.001 0.000 0.243 116 R C 2.496 178.412 176.300 -0.639 0.000 1.143 116 R CA 2.032 57.401 56.100 -1.219 0.000 0.968 116 R CB -0.394 29.083 30.300 -1.371 0.000 0.863 116 R HN 0.414 nan 8.270 nan 0.000 0.444 117 K N 0.303 120.450 120.400 -0.422 0.000 2.044 117 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 117 K C 1.744 178.269 176.600 -0.125 0.000 1.049 117 K CA 1.349 57.510 56.287 -0.210 0.000 0.945 117 K CB 0.042 32.456 32.500 -0.144 0.000 0.724 117 K HN 0.227 nan 8.250 nan 0.000 0.440 118 E N -0.154 119.974 120.200 -0.121 0.000 2.058 118 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 118 E C 1.860 178.437 176.600 -0.039 0.000 0.997 118 E CA 1.316 57.701 56.400 -0.025 0.000 0.801 118 E CB -0.182 29.584 29.700 0.111 0.000 0.746 118 E HN 0.268 nan 8.360 nan 0.000 0.450 119 F N 1.327 121.089 119.950 -0.314 0.000 2.171 119 F HA -0.181 4.346 4.527 -0.001 0.000 0.300 119 F C 2.386 178.166 175.800 -0.034 0.000 1.090 119 F CA 1.224 59.096 58.000 -0.213 0.000 1.293 119 F CB 0.025 38.748 39.000 -0.461 0.000 1.013 119 F HN -0.133 nan 8.300 nan 0.000 0.486 120 S N -0.208 115.569 115.700 0.129 0.000 2.387 120 S HA -0.190 4.280 4.470 -0.001 0.000 0.226 120 S C 1.838 176.417 174.600 -0.036 0.000 1.026 120 S CA 1.186 59.457 58.200 0.119 0.000 0.972 120 S CB -0.319 62.995 63.200 0.190 0.000 0.814 120 S HN 0.510 nan 8.310 nan 0.000 0.477 121 Q N 0.946 120.714 119.800 -0.053 0.000 2.124 121 Q HA -0.026 4.313 4.340 -0.001 0.000 0.202 121 Q C 2.503 178.438 176.000 -0.109 0.000 0.977 121 Q CA 1.292 57.054 55.803 -0.068 0.000 0.850 121 Q CB -0.385 28.325 28.738 -0.046 0.000 0.901 121 Q HN 0.590 nan 8.270 nan 0.000 0.429 122 A N 1.281 124.009 122.820 -0.153 0.000 1.908 122 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 122 A C 2.280 179.717 177.584 -0.245 0.000 1.181 122 A CA 1.723 53.639 52.037 -0.201 0.000 0.627 122 A CB -0.712 18.124 19.000 -0.274 0.000 0.818 122 A HN 0.403 nan 8.150 nan 0.000 0.445 123 A N -0.056 122.581 122.820 -0.305 0.000 1.854 123 A HA 0.000 4.320 4.320 -0.001 0.000 0.214 123 A C 2.118 179.589 177.584 -0.188 0.000 1.192 123 A CA 1.401 53.272 52.037 -0.276 0.000 0.611 123 A CB -0.604 18.218 19.000 -0.296 0.000 0.832 123 A HN 0.466 nan 8.150 nan 0.000 0.442 124 I N 0.838 121.320 120.570 -0.147 0.000 2.286 124 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 124 I C 2.526 178.577 176.117 -0.110 0.000 1.115 124 I CA 1.702 62.929 61.300 -0.122 0.000 1.392 124 I CB -0.247 37.700 38.000 -0.088 0.000 1.065 124 I HN 0.491 nan 8.210 nan 0.000 0.418 125 S N 0.780 116.417 115.700 -0.106 0.000 2.593 125 S HA 0.277 4.747 4.470 -0.001 0.000 0.217 125 S C 1.059 175.599 174.600 -0.101 0.000 0.966 125 S CA -0.194 57.952 58.200 -0.090 0.000 0.914 125 S CB -0.334 62.821 63.200 -0.076 0.000 0.776 125 S HN 0.244 nan 8.310 nan 0.000 0.523 126 A N 1.999 124.745 122.820 -0.123 0.000 2.520 126 A HA 0.242 4.562 4.320 -0.001 0.000 0.245 126 A C 0.214 177.714 177.584 -0.141 0.000 1.072 126 A CA -0.273 51.683 52.037 -0.135 0.000 0.761 126 A CB -0.085 18.818 19.000 -0.163 0.000 1.004 126 A HN 0.608 nan 8.150 nan 0.000 0.499 127 E N 2.318 122.437 120.200 -0.136 0.000 2.029 127 E HA 0.415 4.765 4.350 -0.001 0.000 0.276 127 E C 1.064 177.550 176.600 -0.189 0.000 1.163 127 E CA 0.628 56.946 56.400 -0.137 0.000 0.909 127 E CB 0.224 29.856 29.700 -0.113 0.000 1.046 127 E HN 1.219 nan 8.360 nan 0.000 0.406 128 G N 3.387 112.064 108.800 -0.205 0.000 2.525 128 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.248 128 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.248 128 G C -0.112 174.526 174.900 -0.435 0.000 1.238 128 G CA -0.402 44.523 45.100 -0.292 0.000 0.926 128 G HN 0.499 nan 8.290 nan 0.000 0.574 129 S N 0.923 116.208 115.700 -0.691 0.000 2.549 129 S HA 0.586 5.055 4.470 -0.001 0.000 0.283 129 S C 0.839 174.883 174.600 -0.927 0.000 1.320 129 S CA 1.051 58.507 58.200 -1.241 0.000 1.058 129 S CB 0.894 62.713 63.200 -2.302 0.000 0.882 129 S HN 2.234 nan 8.310 nan 0.000 0.498 130 G N 1.212 109.533 108.800 -0.798 0.000 2.336 130 G HA2 0.460 4.420 3.960 -0.001 0.000 0.286 130 G HA3 0.460 4.420 3.960 -0.001 0.000 0.286 130 G C -2.545 172.178 174.900 -0.295 0.000 1.269 130 G CA -0.943 43.996 45.100 -0.268 0.000 0.873 130 G HN 0.573 nan 8.290 nan 0.000 0.494 131 W N -0.413 120.821 121.300 -0.111 0.000 3.107 131 W HA 0.747 5.406 4.660 -0.001 0.000 0.331 131 W C 0.019 176.414 176.519 -0.206 0.000 1.204 131 W CA -0.349 56.907 57.345 -0.149 0.000 1.184 131 W CB 2.264 31.655 29.460 -0.114 0.000 1.421 131 W HN 0.949 nan 8.180 nan 0.000 0.544 132 A N 1.693 124.463 122.820 -0.084 0.000 2.292 132 A HA 0.864 5.184 4.320 -0.001 0.000 0.319 132 A C -1.329 176.246 177.584 -0.016 0.000 1.206 132 A CA -0.631 51.222 52.037 -0.306 0.000 0.835 132 A CB 0.783 19.177 19.000 -1.009 0.000 1.164 132 A HN 0.495 nan 8.150 nan 0.000 0.505 133 V N 3.495 123.500 119.914 0.152 0.000 2.577 133 V HA 0.356 4.476 4.120 -0.001 0.000 0.303 133 V C -0.661 175.735 176.094 0.503 0.000 1.042 133 V CA -0.557 61.946 62.300 0.339 0.000 0.872 133 V CB 1.523 33.430 31.823 0.141 0.000 0.998 133 V HN 0.880 nan 8.190 nan 0.000 0.423 134 L N 4.367 125.937 121.223 0.580 0.000 2.326 134 L HA 0.845 5.184 4.340 -0.001 0.000 0.278 134 L C 0.188 177.269 176.870 0.351 0.000 1.092 134 L CA 1.283 56.423 54.840 0.502 0.000 0.810 134 L CB 1.599 43.903 42.059 0.407 0.000 1.153 134 L HN 0.915 nan 8.230 nan 0.000 0.439 135 T N 2.759 117.544 114.554 0.385 0.000 2.626 135 T HA 0.504 4.853 4.350 -0.001 0.000 0.299 135 T C -2.132 172.797 174.700 0.381 0.000 1.181 135 T CA -0.336 61.979 62.100 0.357 0.000 1.053 135 T CB 0.737 69.855 68.868 0.416 0.000 1.566 135 T HN 0.501 nan 8.240 nan 0.000 0.486 136 Y N 0.288 120.665 120.300 0.129 0.000 2.399 136 Y HA 0.572 5.121 4.550 -0.001 0.000 0.327 136 Y C -0.804 174.899 175.900 -0.328 0.000 1.111 136 Y CA -1.347 56.714 58.100 -0.065 0.000 1.047 136 Y CB 1.355 39.830 38.460 0.025 0.000 1.259 136 Y HN 0.813 nan 8.280 nan 0.000 0.434 137 C N 8.965 127.612 119.300 -1.089 0.000 2.135 137 C HA 0.200 4.659 4.460 -0.001 0.000 0.345 137 C C 1.443 175.655 174.990 -1.297 0.000 1.067 137 C CA -0.037 58.354 59.018 -1.046 0.000 1.517 137 C CB -1.544 25.754 27.740 -0.736 0.000 1.923 137 C HN 1.087 nan 8.230 nan 0.000 0.466 138 Q N 2.691 121.704 119.800 -1.311 0.000 2.160 138 Q HA -0.374 3.966 4.340 -0.001 0.000 0.219 138 Q C 1.822 177.644 176.000 -0.296 0.000 1.051 138 Q CA 2.272 57.749 55.803 -0.544 0.000 0.929 138 Q CB -0.552 28.026 28.738 -0.266 0.000 1.059 138 Q HN 0.729 nan 8.270 nan 0.000 0.428 139 R N 0.634 120.994 120.500 -0.234 0.000 2.080 139 R HA -0.097 4.242 4.340 -0.001 0.000 0.236 139 R C 2.461 178.722 176.300 -0.065 0.000 1.137 139 R CA 2.252 58.298 56.100 -0.089 0.000 0.943 139 R CB -0.622 29.669 30.300 -0.015 0.000 0.846 139 R HN 0.682 nan 8.270 nan 0.000 0.431 140 T N -3.111 111.388 114.554 -0.093 0.000 3.086 140 T HA 0.122 4.472 4.350 -0.001 0.000 0.250 140 T C 0.072 174.753 174.700 -0.030 0.000 1.074 140 T CA 0.451 62.536 62.100 -0.025 0.000 0.988 140 T CB 0.062 68.958 68.868 0.047 0.000 0.988 140 T HN 0.360 nan 8.240 nan 0.000 0.530 141 D N 0.969 121.296 120.400 -0.122 0.000 2.746 141 D HA -0.164 4.476 4.640 -0.001 0.000 0.236 141 D C -0.447 176.017 176.300 0.273 0.000 1.129 141 D CA 0.551 54.615 54.000 0.106 0.000 0.691 141 D CB -1.193 39.746 40.800 0.232 0.000 1.077 141 D HN 0.667 nan 8.370 nan 0.000 0.432 142 R N -0.051 120.427 120.500 -0.037 0.000 2.628 142 R HA 0.585 4.925 4.340 -0.001 0.000 0.288 142 R C -0.211 176.096 176.300 0.011 0.000 0.980 142 R CA -1.094 55.045 56.100 0.066 0.000 0.891 142 R CB 1.274 31.586 30.300 0.019 0.000 1.188 142 R HN 0.057 nan 8.270 nan 0.000 0.450 143 L N 3.422 124.812 121.223 0.278 0.000 2.455 143 L HA 0.266 4.606 4.340 -0.001 0.000 0.272 143 L C -0.323 176.811 176.870 0.440 0.000 1.174 143 L CA 0.605 55.637 54.840 0.319 0.000 0.869 143 L CB 0.171 42.467 42.059 0.394 0.000 1.130 143 L HN 0.428 nan 8.230 nan 0.000 0.474 144 F N 3.312 123.472 119.950 0.350 0.000 2.492 144 F HA 0.522 5.048 4.527 -0.001 0.000 0.327 144 F C 0.302 176.344 175.800 0.404 0.000 1.079 144 F CA -1.122 57.067 58.000 0.316 0.000 0.967 144 F CB 2.106 41.261 39.000 0.257 0.000 1.169 144 F HN 0.241 nan 8.300 nan 0.000 0.472 145 I N 3.931 124.849 120.570 0.580 0.000 2.392 145 I HA 0.367 4.536 4.170 -0.001 0.000 0.295 145 I C -0.365 175.904 176.117 0.254 0.000 0.985 145 I CA -0.678 60.900 61.300 0.463 0.000 1.221 145 I CB 1.734 40.011 38.000 0.463 0.000 1.366 145 I HN 0.482 nan 8.210 nan 0.000 0.467 146 M N 4.787 124.507 119.600 0.200 0.000 2.535 146 M HA 0.507 4.987 4.480 -0.001 0.000 0.314 146 M C -0.831 175.488 176.300 0.032 0.000 1.153 146 M CA -0.748 54.601 55.300 0.080 0.000 0.924 146 M CB 2.048 34.684 32.600 0.059 0.000 1.710 146 M HN 0.462 nan 8.290 nan 0.000 0.451 147 Q N 2.507 122.302 119.800 -0.009 0.000 2.431 147 Q HA 0.466 4.806 4.340 -0.001 0.000 0.249 147 Q C -1.708 174.288 176.000 -0.006 0.000 1.025 147 Q CA -0.523 55.261 55.803 -0.032 0.000 0.835 147 Q CB 1.395 30.095 28.738 -0.064 0.000 1.207 147 Q HN 0.781 nan 8.270 nan 0.000 0.490 148 V N 4.671 124.612 119.914 0.045 0.000 2.432 148 V HA 0.165 4.284 4.120 -0.001 0.000 0.271 148 V C 0.204 176.354 176.094 0.092 0.000 1.046 148 V CA -0.224 62.121 62.300 0.076 0.000 0.945 148 V CB 1.111 32.998 31.823 0.106 0.000 0.992 148 V HN 0.747 nan 8.190 nan 0.000 0.471 149 E N 3.974 124.189 120.200 0.025 0.000 2.319 149 E HA 0.375 4.724 4.350 -0.001 0.000 0.268 149 E C 0.248 176.857 176.600 0.016 0.000 1.050 149 E CA -0.529 55.849 56.400 -0.037 0.000 0.878 149 E CB 1.229 30.882 29.700 -0.079 0.000 1.066 149 E HN 0.601 nan 8.360 nan 0.000 0.406 150 K N 0.415 120.749 120.400 -0.111 0.000 1.770 150 K HA -0.281 4.039 4.320 -0.001 0.000 0.116 150 K C 0.802 177.585 176.600 0.305 0.000 1.151 150 K CA 1.975 58.272 56.287 0.016 0.000 0.383 150 K CB -0.682 31.934 32.500 0.192 0.000 0.607 150 K HN 0.637 nan 8.250 nan 0.000 0.907 151 H N 0.454 119.757 119.070 0.389 0.000 2.784 151 H HA 0.183 4.739 4.556 -0.001 0.000 0.273 151 H C 0.259 175.568 175.328 -0.033 0.000 1.112 151 H CA 0.737 56.843 56.048 0.097 0.000 1.162 151 H CB 0.289 29.915 29.762 -0.227 0.000 1.586 151 H HN 0.583 nan 8.280 nan 0.000 0.548 152 N N -0.719 118.069 118.700 0.146 0.000 1.975 152 N HA -0.003 4.737 4.740 -0.001 0.000 0.220 152 N C -0.942 174.610 175.510 0.071 0.000 1.413 152 N CA 0.097 53.203 53.050 0.092 0.000 0.722 152 N CB 0.211 38.778 38.487 0.134 0.000 1.151 152 N HN -0.143 nan 8.380 nan 0.000 0.557 153 V N 1.746 121.697 119.914 0.061 0.000 2.555 153 V HA 0.454 4.574 4.120 -0.001 0.000 0.302 153 V C -0.077 176.020 176.094 0.005 0.000 1.038 153 V CA -0.621 61.695 62.300 0.027 0.000 0.887 153 V CB 1.412 33.243 31.823 0.014 0.000 0.991 153 V HN 0.301 nan 8.190 nan 0.000 0.434 154 N N 1.085 119.778 118.700 -0.010 0.000 2.758 154 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 154 N C -0.577 174.916 175.510 -0.028 0.000 1.076 154 N CA 1.199 54.234 53.050 -0.026 0.000 0.696 154 N CB -0.794 37.674 38.487 -0.032 0.000 0.979 154 N HN 0.818 nan 8.380 nan 0.000 0.550 155 V N -1.023 118.877 119.914 -0.023 0.000 2.628 155 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 155 V C 0.489 176.555 176.094 -0.047 0.000 1.045 155 V CA -1.002 61.280 62.300 -0.029 0.000 0.905 155 V CB 1.926 33.738 31.823 -0.019 0.000 0.997 155 V HN 0.162 nan 8.190 nan 0.000 0.436 156 I N 8.157 128.672 120.570 -0.092 0.000 2.363 156 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 156 I C -1.802 174.307 176.117 -0.013 0.000 1.075 156 I CA -1.586 59.614 61.300 -0.167 0.000 1.333 156 I CB 1.096 38.769 38.000 -0.545 0.000 1.415 156 I HN 0.571 nan 8.210 nan 0.000 0.502 157 P HA -0.123 nan 4.420 nan 0.000 0.265 157 P C 0.463 177.967 177.300 0.341 0.000 1.187 157 P CA 0.597 63.787 63.100 0.150 0.000 0.766 157 P CB 0.576 32.345 31.700 0.115 0.000 0.820 158 H N -0.661 118.522 119.070 0.187 0.000 4.291 158 H HA -0.169 4.387 4.556 -0.001 0.000 0.127 158 H C -0.531 174.953 175.328 0.261 0.000 0.703 158 H CA 0.478 56.650 56.048 0.206 0.000 1.250 158 H CB -1.412 28.472 29.762 0.203 0.000 0.705 158 H HN 0.250 nan 8.280 nan 0.000 0.553 159 F N 3.393 123.370 119.950 0.046 0.000 2.471 159 F HA 0.327 4.854 4.527 -0.001 0.000 0.353 159 F C 1.363 177.143 175.800 -0.033 0.000 1.113 159 F CA 0.326 58.336 58.000 0.016 0.000 1.262 159 F CB 0.463 39.514 39.000 0.085 0.000 1.146 159 F HN -0.022 nan 8.300 nan 0.000 0.578 160 R N 3.479 124.011 120.500 0.055 0.000 2.598 160 R HA 0.552 4.892 4.340 -0.001 0.000 0.279 160 R C -0.660 175.653 176.300 0.021 0.000 0.984 160 R CA -0.955 55.145 56.100 0.000 0.000 0.999 160 R CB 1.494 31.789 30.300 -0.009 0.000 1.114 160 R HN 0.536 nan 8.270 nan 0.000 0.493 161 I N 2.955 123.454 120.570 -0.120 0.000 2.371 161 I HA 0.037 4.207 4.170 -0.001 0.000 0.290 161 I C 1.266 177.425 176.117 0.069 0.000 1.028 161 I CA -0.012 61.185 61.300 -0.171 0.000 1.345 161 I CB 0.852 38.392 38.000 -0.767 0.000 1.407 161 I HN 0.460 nan 8.210 nan 0.000 0.501 162 L N 6.157 127.468 121.223 0.147 0.000 2.433 162 L HA 0.379 4.718 4.340 -0.001 0.000 0.200 162 L C 0.245 177.246 176.870 0.218 0.000 1.059 162 L CA 0.437 55.400 54.840 0.204 0.000 0.835 162 L CB 0.466 42.628 42.059 0.171 0.000 1.076 162 L HN 0.444 nan 8.230 nan 0.000 0.481 163 L N 0.230 121.583 121.223 0.217 0.000 2.445 163 L HA 0.635 4.974 4.340 -0.001 0.000 0.262 163 L C -1.800 175.261 176.870 0.318 0.000 0.974 163 L CA -0.428 54.545 54.840 0.221 0.000 0.822 163 L CB 3.014 45.153 42.059 0.134 0.000 1.339 163 L HN -0.286 nan 8.230 nan 0.000 0.409 164 V N 4.497 124.631 119.914 0.367 0.000 2.733 164 V HA 0.485 4.604 4.120 -0.001 0.000 0.306 164 V C -1.237 175.122 176.094 0.442 0.000 1.084 164 V CA -0.554 61.979 62.300 0.389 0.000 0.905 164 V CB 2.519 34.487 31.823 0.242 0.000 1.010 164 V HN 0.530 nan 8.190 nan 0.000 0.424 165 L N 4.670 126.041 121.223 0.246 0.000 2.372 165 L HA 0.652 4.991 4.340 -0.001 0.000 0.273 165 L C -0.588 176.030 176.870 -0.420 0.000 0.989 165 L CA -0.122 54.589 54.840 -0.214 0.000 0.841 165 L CB 1.545 43.285 42.059 -0.532 0.000 1.225 165 L HN 0.676 nan 8.230 nan 0.000 0.414 166 D N 3.292 123.008 120.400 -1.139 0.000 2.389 166 D HA 0.152 4.791 4.640 -0.001 0.000 0.247 166 D C 0.106 175.977 176.300 -0.715 0.000 1.128 166 D CA 0.435 53.475 54.000 -1.600 0.000 0.884 166 D CB 1.695 41.312 40.800 -1.972 0.000 1.194 166 D HN 0.389 nan 8.370 nan 0.000 0.441 167 V N 4.714 124.238 119.914 -0.650 0.000 3.329 167 V HA 0.151 4.271 4.120 -0.001 0.000 0.317 167 V C -0.434 175.525 176.094 -0.225 0.000 1.495 167 V CA -0.630 61.510 62.300 -0.266 0.000 1.105 167 V CB -0.416 31.269 31.823 -0.230 0.000 0.985 167 V HN 0.516 nan 8.190 nan 0.000 0.475 168 W N 1.469 122.351 121.300 -0.696 0.000 2.477 168 W HA -0.020 4.639 4.660 -0.001 0.000 0.339 168 W C 1.607 177.680 176.519 -0.743 0.000 1.195 168 W CA 0.823 57.721 57.345 -0.745 0.000 1.324 168 W CB 0.255 29.038 29.460 -1.129 0.000 1.170 168 W HN 0.305 nan 8.180 nan 0.000 0.570 169 E N 0.615 120.503 120.200 -0.520 0.000 2.153 169 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 169 E C 1.958 178.140 176.600 -0.696 0.000 0.988 169 E CA 1.551 57.473 56.400 -0.795 0.000 0.811 169 E CB -0.297 29.099 29.700 -0.508 0.000 0.746 169 E HN 0.712 nan 8.360 nan 0.000 0.466 170 H N -0.782 118.038 119.070 -0.416 0.000 2.518 170 H HA 0.117 4.673 4.556 -0.001 0.000 0.289 170 H C 1.762 176.813 175.328 -0.461 0.000 1.051 170 H CA 0.600 56.402 56.048 -0.410 0.000 1.280 170 H CB 0.025 29.375 29.762 -0.687 0.000 1.380 170 H HN 0.107 nan 8.280 nan 0.000 0.566 171 A N 0.826 123.449 122.820 -0.328 0.000 2.169 171 A HA -0.024 4.295 4.320 -0.001 0.000 0.212 171 A C 1.267 178.810 177.584 -0.067 0.000 1.153 171 A CA 0.725 52.617 52.037 -0.240 0.000 0.756 171 A CB -0.472 18.418 19.000 -0.183 0.000 0.813 171 A HN 0.781 nan 8.150 nan 0.000 0.471 172 Y N -7.538 112.655 120.300 -0.179 0.000 2.710 172 Y HA 0.340 4.889 4.550 -0.001 0.000 0.278 172 Y C 1.271 177.249 175.900 0.130 0.000 1.014 172 Y CA -0.711 57.334 58.100 -0.092 0.000 1.227 172 Y CB -0.367 37.687 38.460 -0.676 0.000 1.408 172 Y HN 0.004 nan 8.280 nan 0.000 0.580 173 Y N 1.531 121.680 120.300 -0.252 0.000 2.352 173 Y HA -0.056 4.494 4.550 -0.001 0.000 0.292 173 Y C 2.017 177.949 175.900 0.053 0.000 1.136 173 Y CA 1.837 59.885 58.100 -0.086 0.000 1.227 173 Y CB -0.052 38.287 38.460 -0.202 0.000 0.991 173 Y HN 0.227 nan 8.280 nan 0.000 0.545 174 I N -0.476 120.195 120.570 0.167 0.000 2.202 174 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 174 I C 1.642 177.780 176.117 0.036 0.000 1.091 174 I CA 1.598 62.965 61.300 0.111 0.000 1.368 174 I CB -0.265 37.809 38.000 0.123 0.000 1.058 174 I HN 0.126 nan 8.210 nan 0.000 0.410 175 D N -0.446 119.985 120.400 0.051 0.000 2.213 175 D HA -0.090 4.549 4.640 -0.001 0.000 0.205 175 D C 1.245 177.298 176.300 -0.412 0.000 0.961 175 D CA 1.459 55.344 54.000 -0.192 0.000 0.853 175 D CB 0.127 40.783 40.800 -0.240 0.000 0.967 175 D HN 0.398 nan 8.370 nan 0.000 0.496 176 Y N -0.357 119.997 120.300 0.090 0.000 2.563 176 Y HA 0.233 4.783 4.550 -0.001 0.000 0.250 176 Y C 1.076 176.921 175.900 -0.092 0.000 1.126 176 Y CA -0.589 57.544 58.100 0.055 0.000 1.231 176 Y CB 0.648 39.192 38.460 0.140 0.000 1.288 176 Y HN -0.324 nan 8.280 nan 0.000 0.537 177 R N 1.001 121.376 120.500 -0.209 0.000 3.772 177 R HA -0.320 4.020 4.340 -0.001 0.000 0.480 177 R C 1.219 177.061 176.300 -0.764 0.000 0.241 177 R CA 1.794 57.366 56.100 -0.881 0.000 1.508 177 R CB -1.677 28.344 30.300 -0.465 0.000 0.956 177 R HN 0.558 nan 8.270 nan 0.000 0.583 178 N N 1.756 120.231 118.700 -0.375 0.000 2.494 178 N HA -0.036 4.704 4.740 -0.001 0.000 0.182 178 N C 0.668 176.234 175.510 0.094 0.000 1.076 178 N CA 0.897 53.973 53.050 0.044 0.000 0.908 178 N CB 0.086 38.627 38.487 0.090 0.000 0.967 178 N HN 0.230 nan 8.380 nan 0.000 0.449 179 V N 2.386 122.328 119.914 0.047 0.000 2.008 179 V HA 0.143 4.262 4.120 -0.001 0.000 0.262 179 V C 1.894 177.919 176.094 -0.115 0.000 1.580 179 V CA -0.330 61.978 62.300 0.013 0.000 1.515 179 V CB -0.474 31.390 31.823 0.068 0.000 1.474 179 V HN 0.275 nan 8.190 nan 0.000 0.504 180 R N 3.204 123.545 120.500 -0.265 0.000 2.117 180 R HA -0.161 4.178 4.340 -0.001 0.000 0.243 180 R C -0.666 175.425 176.300 -0.349 0.000 1.143 180 R CA 1.865 57.585 56.100 -0.633 0.000 0.968 180 R CB -0.678 29.296 30.300 -0.543 0.000 0.863 180 R HN 0.463 nan 8.270 nan 0.000 0.444 181 P HA -0.101 nan 4.420 nan 0.000 0.217 181 P C 0.313 177.551 177.300 -0.104 0.000 1.150 181 P CA 1.303 64.338 63.100 -0.108 0.000 0.832 181 P CB -0.020 31.647 31.700 -0.056 0.000 0.787 182 D N -1.925 118.404 120.400 -0.118 0.000 2.117 182 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 182 D C 1.846 177.901 176.300 -0.409 0.000 0.982 182 D CA 1.107 55.038 54.000 -0.115 0.000 0.828 182 D CB -0.970 39.881 40.800 0.084 0.000 0.967 182 D HN 0.239 nan 8.370 nan 0.000 0.464 183 Y N 1.434 121.188 120.300 -0.911 0.000 2.145 183 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 183 Y C 2.154 177.826 175.900 -0.379 0.000 1.145 183 Y CA 1.239 58.739 58.100 -1.000 0.000 1.148 183 Y CB -0.322 37.606 38.460 -0.885 0.000 0.981 183 Y HN -0.211 nan 8.280 nan 0.000 0.507 184 V N 0.778 120.511 119.914 -0.301 0.000 2.332 184 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 184 V C 2.364 178.438 176.094 -0.033 0.000 1.055 184 V CA 2.238 64.402 62.300 -0.227 0.000 1.038 184 V CB -0.742 31.040 31.823 -0.069 0.000 0.651 184 V HN 0.403 nan 8.190 nan 0.000 0.450 185 E N 0.916 121.137 120.200 0.036 0.000 2.077 185 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 185 E C 2.144 178.842 176.600 0.163 0.000 0.989 185 E CA 1.675 58.195 56.400 0.199 0.000 0.800 185 E CB -0.565 29.204 29.700 0.114 0.000 0.746 185 E HN 0.496 nan 8.360 nan 0.000 0.452 186 A N -0.043 122.786 122.820 0.015 0.000 1.978 186 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 186 A C 2.168 179.701 177.584 -0.085 0.000 1.170 186 A CA 1.395 53.461 52.037 0.048 0.000 0.636 186 A CB -1.006 18.091 19.000 0.162 0.000 0.810 186 A HN 0.473 nan 8.150 nan 0.000 0.448 187 F N -0.664 119.068 119.950 -0.363 0.000 2.161 187 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 187 F C 1.703 177.261 175.800 -0.404 0.000 1.089 187 F CA 1.338 59.048 58.000 -0.484 0.000 1.282 187 F CB -0.513 38.066 39.000 -0.702 0.000 1.010 187 F HN 0.399 nan 8.300 nan 0.000 0.485 188 W N 0.873 122.047 121.300 -0.209 0.000 2.611 188 W HA -0.083 4.577 4.660 -0.001 0.000 0.251 188 W C 1.997 178.366 176.519 -0.249 0.000 1.265 188 W CA 0.578 57.791 57.345 -0.219 0.000 1.295 188 W CB -0.601 28.878 29.460 0.032 0.000 1.129 188 W HN -0.026 nan 8.180 nan 0.000 0.630 189 N N 0.816 119.411 118.700 -0.175 0.000 2.396 189 N HA -0.039 4.700 4.740 -0.001 0.000 0.180 189 N C 1.334 176.622 175.510 -0.371 0.000 1.028 189 N CA 1.480 54.335 53.050 -0.325 0.000 0.893 189 N CB -0.131 37.893 38.487 -0.773 0.000 0.967 189 N HN 0.367 nan 8.380 nan 0.000 0.440 190 I N -2.903 117.390 120.570 -0.461 0.000 4.102 190 I HA 0.254 4.423 4.170 -0.001 0.000 0.325 190 I C -0.227 175.572 176.117 -0.530 0.000 1.471 190 I CA -0.326 60.730 61.300 -0.406 0.000 1.133 190 I CB 0.196 38.008 38.000 -0.314 0.000 1.184 190 I HN -0.368 nan 8.210 nan 0.000 0.451 191 V N 3.092 122.556 119.914 -0.750 0.000 2.540 191 V HA -0.012 4.107 4.120 -0.001 0.000 0.297 191 V C 0.591 176.288 176.094 -0.663 0.000 1.024 191 V CA 0.269 62.020 62.300 -0.915 0.000 1.105 191 V CB 0.171 31.255 31.823 -1.231 0.000 0.938 191 V HN 0.434 nan 8.190 nan 0.000 0.482 192 N N 4.034 122.438 118.700 -0.494 0.000 2.602 192 N HA 0.140 4.880 4.740 -0.001 0.000 0.238 192 N C 0.483 175.853 175.510 -0.233 0.000 1.084 192 N CA -0.236 52.655 53.050 -0.265 0.000 0.952 192 N CB 0.241 38.659 38.487 -0.115 0.000 1.244 192 N HN 0.728 nan 8.380 nan 0.000 0.512 193 W N 2.596 123.890 121.300 -0.010 0.000 2.425 193 W HA -0.043 4.617 4.660 -0.001 0.000 0.277 193 W C 1.907 178.430 176.519 0.007 0.000 1.231 193 W CA -0.106 57.240 57.345 0.002 0.000 1.248 193 W CB 0.353 29.802 29.460 -0.017 0.000 1.117 193 W HN 0.354 nan 8.180 nan 0.000 0.568 194 K N 0.511 121.024 120.400 0.189 0.000 2.044 194 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 194 K C 1.626 178.289 176.600 0.105 0.000 1.049 194 K CA 1.878 58.238 56.287 0.122 0.000 0.927 194 K CB -0.931 31.613 32.500 0.073 0.000 0.713 194 K HN 0.159 nan 8.250 nan 0.000 0.443 195 E N 1.171 121.416 120.200 0.074 0.000 2.072 195 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 195 E C 1.971 178.633 176.600 0.103 0.000 0.985 195 E CA 1.030 57.467 56.400 0.061 0.000 0.801 195 E CB -0.171 29.546 29.700 0.028 0.000 0.750 195 E HN 0.026 nan 8.360 nan 0.000 0.452 196 V N 0.930 120.922 119.914 0.131 0.000 2.295 196 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 196 V C 2.224 178.452 176.094 0.222 0.000 1.049 196 V CA 2.207 64.620 62.300 0.189 0.000 1.024 196 V CB -0.652 31.316 31.823 0.241 0.000 0.648 196 V HN 0.294 nan 8.190 nan 0.000 0.447 197 E N 0.105 120.445 120.200 0.234 0.000 2.086 197 E HA -0.318 4.032 4.350 -0.001 0.000 0.200 197 E C 2.306 179.007 176.600 0.168 0.000 1.012 197 E CA 1.926 58.450 56.400 0.206 0.000 0.812 197 E CB -0.219 29.578 29.700 0.163 0.000 0.743 197 E HN 0.549 nan 8.360 nan 0.000 0.453 198 K N 0.920 121.392 120.400 0.120 0.000 2.002 198 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 198 K C 2.156 178.805 176.600 0.081 0.000 1.048 198 K CA 1.369 57.702 56.287 0.076 0.000 0.930 198 K CB -0.005 32.526 32.500 0.053 0.000 0.714 198 K HN -0.031 nan 8.250 nan 0.000 0.438 199 R N -0.434 120.138 120.500 0.119 0.000 2.103 199 R HA -0.182 4.158 4.340 -0.001 0.000 0.242 199 R C 2.292 178.682 176.300 0.152 0.000 1.142 199 R CA 1.797 57.983 56.100 0.143 0.000 0.960 199 R CB -0.489 29.934 30.300 0.205 0.000 0.858 199 R HN 0.262 nan 8.270 nan 0.000 0.439 200 F N 2.154 122.093 119.950 -0.019 0.000 2.325 200 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 200 F C 1.789 177.491 175.800 -0.164 0.000 1.090 200 F CA 1.182 59.113 58.000 -0.116 0.000 1.392 200 F CB 0.004 38.926 39.000 -0.131 0.000 1.053 200 F HN -0.038 nan 8.300 nan 0.000 0.521 201 E N -0.425 119.679 120.200 -0.161 0.000 2.208 201 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 201 E C 1.007 177.476 176.600 -0.219 0.000 0.988 201 E CA 1.076 57.319 56.400 -0.262 0.000 0.828 201 E CB -0.286 29.347 29.700 -0.112 0.000 0.763 201 E HN 0.470 nan 8.360 nan 0.000 0.478 202 D N 0.860 121.185 120.400 -0.124 0.000 2.336 202 D HA -0.004 4.635 4.640 -0.001 0.000 0.229 202 D C 1.493 177.733 176.300 -0.101 0.000 1.061 202 D CA 0.438 54.388 54.000 -0.085 0.000 0.875 202 D CB 0.139 40.924 40.800 -0.025 0.000 0.904 202 D HN 0.405 nan 8.370 nan 0.000 0.525 203 I N -4.639 115.821 120.570 -0.183 0.000 3.994 203 I HA 0.365 4.534 4.170 -0.001 0.000 0.323 203 I C 0.774 176.712 176.117 -0.299 0.000 1.501 203 I CA -0.579 60.620 61.300 -0.167 0.000 1.112 203 I CB -0.088 37.864 38.000 -0.080 0.000 1.254 203 I HN -0.155 nan 8.210 nan 0.000 0.495 204 L N 0.000 120.971 121.223 -0.420 0.000 2.949 204 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 204 L CA 0.000 54.566 54.840 -0.457 0.000 0.813 204 L CB 0.000 41.934 42.059 -0.208 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502