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 3l71_1_D DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 E N 0.644 120.837 120.200 -0.011 0.000 2.465 2 E HA 0.362 4.712 4.350 0.000 0.000 0.195 2 E C 0.101 176.684 176.600 -0.027 0.000 1.028 2 E CA -0.280 56.110 56.400 -0.017 0.000 0.899 2 E CB 0.626 30.319 29.700 -0.012 0.000 1.032 2 E HN 0.307 nan 8.360 nan 0.000 0.468 3 L N 2.719 123.923 121.223 -0.031 0.000 2.349 3 L HA 0.222 4.562 4.340 0.000 0.000 0.275 3 L C 0.255 177.077 176.870 -0.080 0.000 1.115 3 L CA 0.152 54.961 54.840 -0.052 0.000 0.820 3 L CB 0.485 42.521 42.059 -0.037 0.000 1.135 3 L HN 0.134 nan 8.230 nan 0.000 0.445 4 E N 3.305 123.419 120.200 -0.144 0.000 2.335 4 E HA 0.405 4.755 4.350 0.000 0.000 0.280 4 E C -1.515 174.871 176.600 -0.356 0.000 0.918 4 E CA -1.035 55.250 56.400 -0.192 0.000 0.765 4 E CB 2.242 31.860 29.700 -0.136 0.000 1.218 4 E HN 0.249 nan 8.360 nan 0.000 0.425 5 L N 2.671 123.738 121.223 -0.259 0.000 2.290 5 L HA 0.346 4.686 4.340 0.000 0.000 0.284 5 L C -1.092 175.735 176.870 -0.071 0.000 1.078 5 L CA 0.012 54.701 54.840 -0.252 0.000 0.815 5 L CB 0.332 42.190 42.059 -0.335 0.000 1.162 5 L HN 0.619 nan 8.230 nan 0.000 0.435 6 H N 5.431 124.599 119.070 0.163 0.000 2.489 6 H HA 0.416 4.972 4.556 0.000 0.000 0.322 6 H C -1.991 173.554 175.328 0.360 0.000 1.091 6 H CA -1.849 54.339 56.048 0.234 0.000 1.291 6 H CB 0.682 30.519 29.762 0.124 0.000 1.436 6 H HN 0.587 nan 8.280 nan 0.000 0.480 7 P HA 0.029 nan 4.420 nan 0.000 0.270 7 P C -2.485 174.967 177.300 0.253 0.000 1.223 7 P CA -1.072 62.250 63.100 0.369 0.000 0.785 7 P CB 0.585 32.455 31.700 0.283 0.000 0.923 8 P HA 0.308 nan 4.420 nan 0.000 0.284 8 P C -1.129 176.108 177.300 -0.106 0.000 1.292 8 P CA -0.685 62.373 63.100 -0.071 0.000 0.800 8 P CB 0.785 32.314 31.700 -0.286 0.000 1.188 9 A N 0.887 123.614 122.820 -0.154 0.000 2.341 9 A HA 0.511 4.832 4.320 0.000 0.000 0.326 9 A C -0.354 177.122 177.584 -0.181 0.000 1.402 9 A CA -0.528 51.490 52.037 -0.031 0.000 0.957 9 A CB -1.032 17.979 19.000 0.019 0.000 1.151 9 A HN 0.309 nan 8.150 nan 0.000 0.533 10 F N 3.295 123.174 119.950 -0.119 0.000 2.410 10 F HA 0.369 4.896 4.527 0.000 0.000 0.334 10 F C -1.291 174.227 175.800 -0.470 0.000 1.134 10 F CA -1.809 55.926 58.000 -0.441 0.000 1.227 10 F CB 0.734 39.172 39.000 -0.936 0.000 1.194 10 F HN 0.418 nan 8.300 nan 0.000 0.571 11 P HA 0.021 nan 4.420 nan 0.000 0.225 11 P C -1.141 176.033 177.300 -0.211 0.000 1.813 11 P CA -0.290 62.714 63.100 -0.159 0.000 1.013 11 P CB -0.536 31.097 31.700 -0.111 0.000 1.961 12 W N 1.302 122.514 121.300 -0.146 0.000 2.209 12 W HA 0.004 4.664 4.660 0.000 0.000 0.344 12 W C 1.970 178.318 176.519 -0.285 0.000 1.285 12 W CA 0.197 57.351 57.345 -0.319 0.000 1.267 12 W CB -0.238 28.796 29.460 -0.710 0.000 1.167 12 W HN 0.259 nan 8.180 nan 0.000 0.574 13 S N 0.511 116.234 115.700 0.039 0.000 2.555 13 S HA -0.199 4.271 4.470 0.000 0.000 0.230 13 S C 1.040 175.713 174.600 0.122 0.000 0.978 13 S CA 1.252 59.497 58.200 0.075 0.000 0.934 13 S CB -0.717 62.553 63.200 0.117 0.000 0.766 13 S HN 0.688 nan 8.310 nan 0.000 0.533 14 H N -1.450 117.742 119.070 0.203 0.000 2.486 14 H HA 0.475 5.031 4.556 0.000 0.000 0.284 14 H C 1.311 176.772 175.328 0.221 0.000 1.103 14 H CA 0.134 56.296 56.048 0.189 0.000 1.089 14 H CB -0.314 29.476 29.762 0.047 0.000 1.603 14 H HN 0.412 nan 8.280 nan 0.000 0.557 15 G N 0.838 109.664 108.800 0.044 0.000 2.539 15 G HA2 0.039 3.999 3.960 0.000 0.000 0.215 15 G HA3 0.039 3.999 3.960 0.000 0.000 0.215 15 G C 0.992 175.962 174.900 0.117 0.000 1.141 15 G CA 0.253 45.414 45.100 0.102 0.000 0.806 15 G HN 0.494 nan 8.290 nan 0.000 0.533 16 G N 1.016 109.878 108.800 0.102 0.000 2.491 16 G HA2 0.364 4.324 3.960 0.000 0.000 0.238 16 G HA3 0.364 4.324 3.960 0.000 0.000 0.238 16 G C -0.545 174.400 174.900 0.076 0.000 1.277 16 G CA -0.390 44.757 45.100 0.078 0.000 0.851 16 G HN 0.055 nan 8.290 nan 0.000 0.573 17 P HA -0.095 nan 4.420 nan 0.000 0.219 17 P C 1.290 178.598 177.300 0.013 0.000 1.146 17 P CA 0.996 64.110 63.100 0.022 0.000 0.808 17 P CB 0.292 32.000 31.700 0.013 0.000 0.779 18 L N -0.486 120.754 121.223 0.028 0.000 2.667 18 L HA 0.145 4.485 4.340 0.000 0.000 0.232 18 L C 0.796 177.698 176.870 0.053 0.000 1.138 18 L CA -0.064 54.792 54.840 0.027 0.000 0.921 18 L CB -0.023 42.049 42.059 0.021 0.000 1.180 18 L HN -0.029 nan 8.230 nan 0.000 0.487 19 S N -0.121 115.631 115.700 0.088 0.000 2.429 19 S HA 0.719 5.189 4.470 0.000 0.000 0.302 19 S C 0.168 174.906 174.600 0.231 0.000 1.115 19 S CA -0.756 57.524 58.200 0.132 0.000 1.095 19 S CB 2.152 65.429 63.200 0.127 0.000 0.987 19 S HN 0.127 nan 8.310 nan 0.000 0.474 20 A N 3.938 126.889 122.820 0.219 0.000 2.251 20 A HA 0.626 4.946 4.320 0.000 0.000 0.278 20 A C 0.312 178.097 177.584 0.334 0.000 1.206 20 A CA -0.778 51.448 52.037 0.316 0.000 0.822 20 A CB -0.059 19.068 19.000 0.212 0.000 1.187 20 A HN 0.909 nan 8.150 nan 0.000 0.504 21 L N -0.116 121.289 121.223 0.303 0.000 2.418 21 L HA 0.218 4.558 4.340 0.000 0.000 0.265 21 L C -0.115 176.927 176.870 0.287 0.000 1.143 21 L CA -0.327 54.623 54.840 0.182 0.000 0.809 21 L CB 0.737 42.782 42.059 -0.023 0.000 1.124 21 L HN 0.776 nan 8.230 nan 0.000 0.456 22 D N 0.372 120.899 120.400 0.212 0.000 2.365 22 D HA 0.058 4.698 4.640 0.000 0.000 0.237 22 D C 1.110 177.510 176.300 0.167 0.000 1.190 22 D CA 0.084 54.190 54.000 0.177 0.000 0.867 22 D CB 0.487 41.364 40.800 0.128 0.000 1.050 22 D HN 0.406 nan 8.370 nan 0.000 0.491 23 H N 1.829 120.879 119.070 -0.034 0.000 2.489 23 H HA -0.075 4.481 4.556 0.000 0.000 0.293 23 H C 1.485 176.754 175.328 -0.097 0.000 1.066 23 H CA 0.672 56.667 56.048 -0.089 0.000 1.305 23 H CB 0.557 30.262 29.762 -0.096 0.000 1.386 23 H HN 0.368 nan 8.280 nan 0.000 0.551 24 S N 0.087 115.815 115.700 0.046 0.000 2.355 24 S HA -0.168 4.302 4.470 0.000 0.000 0.222 24 S C 2.335 176.896 174.600 -0.065 0.000 1.031 24 S CA 1.141 59.322 58.200 -0.031 0.000 0.993 24 S CB -0.174 63.008 63.200 -0.028 0.000 0.859 24 S HN 0.348 nan 8.310 nan 0.000 0.453 25 S N 0.937 116.622 115.700 -0.026 0.000 2.383 25 S HA -0.065 4.405 4.470 0.000 0.000 0.227 25 S C 1.896 176.488 174.600 -0.012 0.000 1.026 25 S CA 1.027 59.213 58.200 -0.023 0.000 0.981 25 S CB -0.372 62.860 63.200 0.054 0.000 0.818 25 S HN 0.296 nan 8.310 nan 0.000 0.472 26 V N 2.206 122.103 119.914 -0.028 0.000 2.343 26 V HA -0.108 4.012 4.120 0.000 0.000 0.247 26 V C 2.675 178.780 176.094 0.018 0.000 1.051 26 V CA 2.092 64.380 62.300 -0.019 0.000 1.036 26 V CB -0.769 30.892 31.823 -0.271 0.000 0.654 26 V HN 0.485 nan 8.190 nan 0.000 0.451 27 R N -0.001 120.461 120.500 -0.064 0.000 2.081 27 R HA -0.164 4.176 4.340 0.000 0.000 0.235 27 R C 2.562 178.874 176.300 0.020 0.000 1.131 27 R CA 1.641 57.722 56.100 -0.031 0.000 0.960 27 R CB -0.164 30.040 30.300 -0.160 0.000 0.856 27 R HN 0.433 nan 8.270 nan 0.000 0.436 28 R N -0.711 119.725 120.500 -0.107 0.000 2.066 28 R HA -0.068 4.272 4.340 0.000 0.000 0.232 28 R C 2.397 178.660 176.300 -0.061 0.000 1.131 28 R CA 1.332 57.302 56.100 -0.217 0.000 0.955 28 R CB -0.623 29.288 30.300 -0.648 0.000 0.851 28 R HN 0.391 nan 8.270 nan 0.000 0.432 29 G N 0.823 109.611 108.800 -0.020 0.000 2.475 29 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 29 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 29 G C 1.224 175.896 174.900 -0.381 0.000 1.125 29 G CA 0.622 45.725 45.100 0.006 0.000 0.755 29 G HN 0.334 nan 8.290 nan 0.000 0.565 30 F N 1.160 120.734 119.950 -0.626 0.000 2.186 30 F HA 0.006 4.533 4.527 0.000 0.000 0.299 30 F C 2.782 178.318 175.800 -0.439 0.000 1.090 30 F CA 1.703 59.116 58.000 -0.979 0.000 1.307 30 F CB -0.213 38.546 39.000 -0.401 0.000 1.019 30 F HN 0.221 nan 8.300 nan 0.000 0.489 31 Q N 0.046 119.637 119.800 -0.349 0.000 2.020 31 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 31 Q C 2.353 178.161 176.000 -0.320 0.000 0.982 31 Q CA 2.124 57.739 55.803 -0.314 0.000 0.838 31 Q CB -0.580 28.165 28.738 0.010 0.000 0.899 31 Q HN 0.358 nan 8.270 nan 0.000 0.423 32 V N 0.524 120.339 119.914 -0.164 0.000 2.231 32 V HA -0.338 3.782 4.120 0.000 0.000 0.250 32 V C 2.007 177.958 176.094 -0.239 0.000 1.058 32 V CA 2.321 64.539 62.300 -0.137 0.000 1.022 32 V CB -0.900 30.913 31.823 -0.016 0.000 0.640 32 V HN 0.402 nan 8.190 nan 0.000 0.445 33 Y N 1.323 121.390 120.300 -0.389 0.000 2.053 33 Y HA -0.333 4.217 4.550 0.000 0.000 0.277 33 Y C 2.730 178.388 175.900 -0.403 0.000 1.159 33 Y CA 2.533 60.425 58.100 -0.346 0.000 1.125 33 Y CB -0.513 37.695 38.460 -0.420 0.000 0.969 33 Y HN 0.167 nan 8.280 nan 0.000 0.492 34 K N -0.077 119.815 120.400 -0.846 0.000 2.044 34 K HA -0.282 4.038 4.320 0.000 0.000 0.210 34 K C 2.000 178.256 176.600 -0.573 0.000 1.049 34 K CA 2.354 58.133 56.287 -0.847 0.000 0.927 34 K CB -0.292 31.620 32.500 -0.980 0.000 0.713 34 K HN 0.555 nan 8.250 nan 0.000 0.443 35 Q N -0.592 118.945 119.800 -0.437 0.000 2.424 35 Q HA 0.011 4.351 4.340 0.000 0.000 0.204 35 Q C 1.487 177.326 176.000 -0.269 0.000 0.933 35 Q CA 0.372 55.995 55.803 -0.300 0.000 0.929 35 Q CB 0.815 29.415 28.738 -0.230 0.000 1.037 35 Q HN 0.157 nan 8.270 nan 0.000 0.511 36 V N -1.839 117.900 119.914 -0.292 0.000 3.264 36 V HA -0.112 4.008 4.120 0.000 0.000 0.217 36 V C 1.853 177.829 176.094 -0.196 0.000 1.236 36 V CA 0.473 62.642 62.300 -0.219 0.000 1.287 36 V CB -0.218 31.494 31.823 -0.186 0.000 1.241 36 V HN 0.328 nan 8.190 nan 0.000 0.518 37 C N 1.664 120.856 119.300 -0.179 0.000 2.425 37 C HA -0.098 4.362 4.460 0.000 0.000 0.277 37 C C 3.118 178.007 174.990 -0.168 0.000 1.280 37 C CA 1.228 60.231 59.018 -0.025 0.000 1.744 37 C CB -1.216 26.645 27.740 0.203 0.000 1.989 37 C HN 0.737 nan 8.230 nan 0.000 0.491 38 S N 1.829 117.111 115.700 -0.695 0.000 2.571 38 S HA -0.016 4.454 4.470 0.000 0.000 0.245 38 S C 1.658 176.076 174.600 -0.304 0.000 0.976 38 S CA 1.153 58.938 58.200 -0.691 0.000 0.954 38 S CB -0.402 62.177 63.200 -1.034 0.000 0.756 38 S HN 0.655 nan 8.310 nan 0.000 0.535 39 A N -0.051 122.626 122.820 -0.239 0.000 2.014 39 A HA 0.123 4.443 4.320 0.000 0.000 0.218 39 A C 2.085 179.567 177.584 -0.170 0.000 1.163 39 A CA 1.103 53.028 52.037 -0.188 0.000 0.652 39 A CB -0.737 18.176 19.000 -0.144 0.000 0.808 39 A HN 0.758 nan 8.150 nan 0.000 0.449 40 C N -2.346 116.885 119.300 -0.115 0.000 3.480 40 C HA 0.325 4.785 4.460 0.000 0.000 0.480 40 C C 0.436 175.383 174.990 -0.072 0.000 1.410 40 C CA -0.779 58.205 59.018 -0.057 0.000 2.172 40 C CB -0.638 27.026 27.740 -0.126 0.000 3.162 40 C HN 0.515 nan 8.230 nan 0.000 0.635 41 H N 2.323 121.477 119.070 0.139 0.000 2.489 41 H HA 0.412 4.969 4.556 0.000 0.000 0.322 41 H C 0.234 175.729 175.328 0.278 0.000 1.091 41 H CA 0.478 56.662 56.048 0.227 0.000 1.291 41 H CB 1.588 31.517 29.762 0.278 0.000 1.436 41 H HN 0.408 nan 8.280 nan 0.000 0.480 42 S N 2.431 118.355 115.700 0.373 0.000 2.652 42 S HA 0.409 4.879 4.470 0.000 0.000 0.270 42 S C 0.435 175.231 174.600 0.326 0.000 1.243 42 S CA -0.911 57.477 58.200 0.315 0.000 0.999 42 S CB 1.545 64.875 63.200 0.216 0.000 0.973 42 S HN 0.715 nan 8.310 nan 0.000 0.544 43 M N 1.788 121.562 119.600 0.290 0.000 3.600 43 M HA 0.285 4.765 4.480 0.000 0.000 0.397 43 M C -0.596 175.763 176.300 0.098 0.000 1.860 43 M CA -0.292 55.112 55.300 0.174 0.000 0.514 43 M CB 0.288 32.968 32.600 0.134 0.000 1.473 43 M HN 0.706 nan 8.290 nan 0.000 0.485 44 D N 0.799 121.206 120.400 0.012 0.000 2.203 44 D HA -0.207 4.433 4.640 0.000 0.000 0.199 44 D C 0.627 176.675 176.300 -0.421 0.000 0.997 44 D CA 1.970 55.829 54.000 -0.235 0.000 0.863 44 D CB -0.104 40.429 40.800 -0.445 0.000 0.928 44 D HN 0.634 nan 8.370 nan 0.000 0.458 45 Y N -0.230 120.032 120.300 -0.064 0.000 2.466 45 Y HA 0.165 4.715 4.550 0.000 0.000 0.272 45 Y C 0.629 176.491 175.900 -0.063 0.000 1.169 45 Y CA -0.216 57.844 58.100 -0.067 0.000 1.285 45 Y CB 0.554 38.937 38.460 -0.128 0.000 1.078 45 Y HN -0.270 nan 8.280 nan 0.000 0.523 46 V N 0.274 120.101 119.914 -0.146 0.000 2.581 46 V HA 0.812 4.932 4.120 0.000 0.000 0.303 46 V C 0.006 175.529 176.094 -0.951 0.000 1.041 46 V CA -1.185 60.788 62.300 -0.543 0.000 0.907 46 V CB 1.368 32.758 31.823 -0.722 0.000 0.994 46 V HN 0.110 nan 8.190 nan 0.000 0.442 47 A N 2.212 124.460 122.820 -0.953 0.000 2.384 47 A HA 0.803 5.123 4.320 0.000 0.000 0.312 47 A C 0.164 177.409 177.584 -0.565 0.000 1.113 47 A CA -0.523 50.936 52.037 -0.962 0.000 0.779 47 A CB 0.804 19.129 19.000 -1.124 0.000 1.307 47 A HN 0.637 nan 8.150 nan 0.000 0.436 48 F N 0.688 120.560 119.950 -0.130 0.000 2.161 48 F HA -0.225 4.302 4.527 0.000 0.000 0.300 48 F C 2.663 178.438 175.800 -0.042 0.000 1.089 48 F CA 2.136 60.176 58.000 0.067 0.000 1.282 48 F CB -0.245 38.816 39.000 0.101 0.000 1.010 48 F HN 0.780 nan 8.300 nan 0.000 0.485 49 R N 0.587 121.134 120.500 0.079 0.000 2.159 49 R HA -0.172 4.168 4.340 0.000 0.000 0.237 49 R C 1.555 177.868 176.300 0.022 0.000 1.131 49 R CA 1.733 57.850 56.100 0.029 0.000 0.982 49 R CB -0.972 29.318 30.300 -0.017 0.000 0.868 49 R HN 0.255 nan 8.270 nan 0.000 0.453 50 N N 1.172 119.868 118.700 -0.008 0.000 2.289 50 N HA -0.094 4.646 4.740 0.000 0.000 0.184 50 N C 1.791 177.431 175.510 0.216 0.000 1.016 50 N CA 1.118 54.223 53.050 0.092 0.000 0.872 50 N CB -0.076 38.432 38.487 0.036 0.000 0.973 50 N HN 0.353 nan 8.380 nan 0.000 0.433 51 L N 0.797 122.074 121.223 0.091 0.000 2.240 51 L HA 0.080 4.420 4.340 0.000 0.000 0.211 51 L C 0.738 177.609 176.870 0.002 0.000 1.106 51 L CA 0.202 55.011 54.840 -0.051 0.000 0.793 51 L CB -0.240 41.657 42.059 -0.270 0.000 0.927 51 L HN 0.004 nan 8.230 nan 0.000 0.446 52 I N 1.445 122.040 120.570 0.040 0.000 2.752 52 I HA -0.053 4.117 4.170 0.000 0.000 0.286 52 I C 1.385 177.537 176.117 0.058 0.000 1.180 52 I CA 0.886 62.217 61.300 0.052 0.000 1.404 52 I CB -0.249 37.779 38.000 0.047 0.000 1.389 52 I HN 0.394 nan 8.210 nan 0.000 0.549 53 G N 3.961 112.792 108.800 0.052 0.000 2.159 53 G HA2 -0.224 3.736 3.960 0.000 0.000 0.256 53 G HA3 -0.224 3.736 3.960 0.000 0.000 0.256 53 G C 0.435 175.386 174.900 0.085 0.000 0.977 53 G CA 0.275 45.410 45.100 0.057 0.000 0.652 53 G HN 0.489 nan 8.290 nan 0.000 0.531 54 V N -0.554 119.394 119.914 0.057 0.000 2.950 54 V HA 0.273 4.393 4.120 0.000 0.000 0.231 54 V C 2.220 178.289 176.094 -0.042 0.000 1.205 54 V CA 2.490 64.806 62.300 0.027 0.000 1.239 54 V CB 0.269 31.996 31.823 -0.161 0.000 1.050 54 V HN 0.827 nan 8.190 nan 0.000 0.498 55 T N -3.018 111.467 114.554 -0.116 0.000 3.010 55 T HA 0.312 4.662 4.350 0.000 0.000 0.253 55 T C 0.431 175.024 174.700 -0.178 0.000 0.939 55 T CA 0.117 62.140 62.100 -0.129 0.000 0.910 55 T CB 0.247 69.022 68.868 -0.154 0.000 1.226 55 T HN 0.448 nan 8.240 nan 0.000 0.508 56 H N 0.659 119.645 119.070 -0.141 0.000 2.855 56 H HA 0.751 5.307 4.556 0.000 0.000 0.363 56 H C -0.280 175.020 175.328 -0.047 0.000 1.185 56 H CA -0.523 55.471 56.048 -0.091 0.000 1.174 56 H CB 1.279 30.971 29.762 -0.117 0.000 1.857 56 H HN -0.019 nan 8.280 nan 0.000 0.565 57 T N -0.016 114.598 114.554 0.099 0.000 2.849 57 T HA 0.024 4.374 4.350 0.000 0.000 0.284 57 T C 1.409 176.148 174.700 0.065 0.000 1.004 57 T CA -0.374 61.759 62.100 0.055 0.000 1.021 57 T CB 0.780 69.669 68.868 0.035 0.000 1.013 57 T HN 0.743 nan 8.240 nan 0.000 0.527 58 E N 0.548 120.773 120.200 0.042 0.000 2.150 58 E HA -0.083 4.267 4.350 0.000 0.000 0.193 58 E C 2.086 178.705 176.600 0.031 0.000 0.985 58 E CA 0.981 57.403 56.400 0.036 0.000 0.814 58 E CB -0.142 29.573 29.700 0.026 0.000 0.752 58 E HN 0.668 nan 8.360 nan 0.000 0.466 59 A N 1.171 124.009 122.820 0.030 0.000 1.872 59 A HA -0.184 4.136 4.320 0.000 0.000 0.214 59 A C 1.942 179.546 177.584 0.034 0.000 1.187 59 A CA 1.479 53.530 52.037 0.024 0.000 0.614 59 A CB -0.478 18.535 19.000 0.021 0.000 0.826 59 A HN 0.315 nan 8.150 nan 0.000 0.442 60 E N -0.080 120.157 120.200 0.061 0.000 2.085 60 E HA -0.169 4.181 4.350 0.000 0.000 0.194 60 E C 2.303 178.949 176.600 0.076 0.000 0.994 60 E CA 1.063 57.524 56.400 0.102 0.000 0.801 60 E CB -0.315 29.497 29.700 0.188 0.000 0.743 60 E HN 0.613 nan 8.360 nan 0.000 0.453 61 A N 1.718 124.571 122.820 0.056 0.000 1.902 61 A HA -0.226 4.094 4.320 0.000 0.000 0.217 61 A C 2.083 179.666 177.584 -0.001 0.000 1.181 61 A CA 1.589 53.643 52.037 0.028 0.000 0.623 61 A CB -0.384 18.644 19.000 0.045 0.000 0.818 61 A HN 0.062 nan 8.150 nan 0.000 0.443 62 K N -0.357 120.037 120.400 -0.010 0.000 2.097 62 K HA -0.085 4.235 4.320 0.000 0.000 0.206 62 K C 2.140 178.691 176.600 -0.081 0.000 1.049 62 K CA 1.120 57.378 56.287 -0.049 0.000 0.933 62 K CB -0.289 32.197 32.500 -0.023 0.000 0.717 62 K HN 0.389 nan 8.250 nan 0.000 0.442 63 A N 1.398 124.194 122.820 -0.041 0.000 1.855 63 A HA -0.125 4.195 4.320 0.000 0.000 0.215 63 A C 2.109 179.652 177.584 -0.069 0.000 1.191 63 A CA 1.163 53.178 52.037 -0.037 0.000 0.613 63 A CB -0.668 18.335 19.000 0.005 0.000 0.829 63 A HN 0.305 nan 8.150 nan 0.000 0.442 64 L N -0.710 120.486 121.223 -0.044 0.000 2.081 64 L HA -0.259 4.081 4.340 0.000 0.000 0.212 64 L C 3.038 179.713 176.870 -0.324 0.000 1.080 64 L CA 1.222 56.049 54.840 -0.022 0.000 0.754 64 L CB -0.404 41.752 42.059 0.162 0.000 0.893 64 L HN 0.471 nan 8.230 nan 0.000 0.433 65 A N -0.530 121.882 122.820 -0.680 0.000 1.968 65 A HA -0.162 4.158 4.320 0.000 0.000 0.217 65 A C 2.065 179.341 177.584 -0.514 0.000 1.169 65 A CA 1.171 52.486 52.037 -1.204 0.000 0.638 65 A CB -0.310 18.084 19.000 -1.010 0.000 0.812 65 A HN 0.467 nan 8.150 nan 0.000 0.446 66 E N 0.021 120.053 120.200 -0.281 0.000 2.347 66 E HA -0.135 4.215 4.350 0.000 0.000 0.196 66 E C 1.389 177.928 176.600 -0.103 0.000 1.008 66 E CA 0.744 57.055 56.400 -0.147 0.000 0.852 66 E CB -0.114 29.530 29.700 -0.093 0.000 0.783 66 E HN 0.708 nan 8.360 nan 0.000 0.505 67 E N 0.551 120.686 120.200 -0.108 0.000 2.409 67 E HA -0.049 4.301 4.350 0.000 0.000 0.198 67 E C 0.017 176.594 176.600 -0.038 0.000 1.024 67 E CA 0.247 56.615 56.400 -0.054 0.000 0.861 67 E CB 0.397 30.078 29.700 -0.032 0.000 0.788 67 E HN -0.008 nan 8.360 nan 0.000 0.521 68 V N 1.520 121.400 119.914 -0.057 0.000 2.667 68 V HA 0.190 4.310 4.120 0.000 0.000 0.308 68 V C 0.063 176.154 176.094 -0.004 0.000 1.048 68 V CA -0.798 61.498 62.300 -0.006 0.000 0.928 68 V CB 2.018 33.871 31.823 0.051 0.000 1.004 68 V HN -0.030 nan 8.190 nan 0.000 0.444 69 E N 2.581 122.790 120.200 0.015 0.000 2.133 69 E HA 0.470 4.820 4.350 0.000 0.000 0.274 69 E C -0.699 175.916 176.600 0.025 0.000 0.930 69 E CA -0.203 56.209 56.400 0.019 0.000 0.770 69 E CB 2.090 31.801 29.700 0.019 0.000 1.104 69 E HN 0.626 nan 8.360 nan 0.000 0.403 70 V N 1.083 121.009 119.914 0.020 0.000 2.769 70 V HA 0.428 4.548 4.120 0.000 0.000 0.312 70 V C -0.235 175.833 176.094 -0.043 0.000 1.058 70 V CA -0.934 61.373 62.300 0.012 0.000 0.952 70 V CB 1.929 33.771 31.823 0.032 0.000 1.019 70 V HN 0.626 nan 8.190 nan 0.000 0.445 71 Q N 2.351 122.110 119.800 -0.069 0.000 2.322 71 Q HA 0.348 4.688 4.340 0.000 0.000 0.256 71 Q C -0.980 174.865 176.000 -0.258 0.000 0.960 71 Q CA -0.285 55.427 55.803 -0.152 0.000 0.934 71 Q CB 0.982 29.660 28.738 -0.100 0.000 1.200 71 Q HN 0.964 nan 8.270 nan 0.000 0.435 72 D N 1.838 121.911 120.400 -0.544 0.000 2.592 72 D HA 0.859 5.499 4.640 0.000 0.000 0.259 72 D C -0.423 175.325 176.300 -0.920 0.000 1.144 72 D CA 0.481 54.084 54.000 -0.661 0.000 1.080 72 D CB 1.759 42.149 40.800 -0.683 0.000 1.225 72 D HN 0.768 nan 8.370 nan 0.000 0.619 73 G N -0.092 108.380 108.800 -0.548 0.000 2.353 73 G HA2 0.172 4.132 3.960 0.000 0.000 0.424 73 G HA3 0.172 4.132 3.960 0.000 0.000 0.424 73 G C -2.648 172.240 174.900 -0.019 0.000 1.320 73 G CA -0.670 44.324 45.100 -0.177 0.000 0.995 73 G HN 0.510 nan 8.290 nan 0.000 0.580 74 P HA 0.489 nan 4.420 nan 0.000 0.276 74 P C -0.500 176.934 177.300 0.222 0.000 1.261 74 P CA 0.040 63.213 63.100 0.122 0.000 0.800 74 P CB 1.066 32.812 31.700 0.075 0.000 1.066 75 D N -0.975 119.574 120.400 0.248 0.000 2.511 75 D HA 0.077 4.717 4.640 0.000 0.000 0.283 75 D C 1.202 177.548 176.300 0.077 0.000 1.198 75 D CA -0.349 53.752 54.000 0.167 0.000 1.097 75 D CB -0.151 40.691 40.800 0.070 0.000 1.160 75 D HN 0.354 nan 8.370 nan 0.000 0.589 76 E N -0.805 119.412 120.200 0.027 0.000 2.118 76 E HA -0.132 4.218 4.350 0.000 0.000 0.195 76 E C 0.859 177.473 176.600 0.023 0.000 0.992 76 E CA 0.947 57.357 56.400 0.017 0.000 0.804 76 E CB -0.226 29.471 29.700 -0.004 0.000 0.741 76 E HN 0.358 nan 8.360 nan 0.000 0.458 77 N N -0.236 118.481 118.700 0.027 0.000 2.268 77 N HA 0.044 4.784 4.740 0.000 0.000 0.204 77 N C 0.571 176.104 175.510 0.039 0.000 1.124 77 N CA 0.717 53.784 53.050 0.028 0.000 0.838 77 N CB 1.346 39.846 38.487 0.022 0.000 0.994 77 N HN 0.181 nan 8.380 nan 0.000 0.489 78 G N 1.177 110.009 108.800 0.053 0.000 2.225 78 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 78 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 78 G C -0.342 174.598 174.900 0.067 0.000 1.060 78 G CA -0.018 45.116 45.100 0.056 0.000 0.833 78 G HN 0.208 nan 8.290 nan 0.000 0.498 79 E N -0.551 119.708 120.200 0.098 0.000 2.202 79 E HA 0.594 4.944 4.350 0.000 0.000 0.272 79 E C 1.050 177.755 176.600 0.175 0.000 0.951 79 E CA -0.730 55.738 56.400 0.113 0.000 0.813 79 E CB 1.552 31.317 29.700 0.107 0.000 1.151 79 E HN 0.341 nan 8.360 nan 0.000 0.398 80 L N 2.412 123.701 121.223 0.110 0.000 2.466 80 L HA 0.441 4.781 4.340 0.000 0.000 0.257 80 L C 0.103 177.068 176.870 0.159 0.000 1.189 80 L CA -0.381 54.483 54.840 0.041 0.000 0.813 80 L CB 0.131 42.179 42.059 -0.019 0.000 1.118 80 L HN 0.500 nan 8.230 nan 0.000 0.471 81 F N -1.251 118.706 119.950 0.013 0.000 2.770 81 F HA 0.572 5.099 4.527 0.000 0.000 0.313 81 F C -1.178 174.630 175.800 0.013 0.000 1.154 81 F CA -1.431 56.575 58.000 0.011 0.000 0.923 81 F CB 0.859 39.864 39.000 0.009 0.000 1.301 81 F HN 0.070 nan 8.300 nan 0.000 0.449 82 M N 2.233 121.989 119.600 0.261 0.000 2.368 82 M HA 0.671 5.151 4.480 0.000 0.000 0.311 82 M C -0.363 176.098 176.300 0.269 0.000 1.168 82 M CA -0.337 55.048 55.300 0.142 0.000 1.044 82 M CB 1.675 34.334 32.600 0.098 0.000 1.506 82 M HN 0.943 nan 8.290 nan 0.000 0.475 83 R N 0.389 120.972 120.500 0.138 0.000 2.690 83 R HA 0.658 4.998 4.340 0.000 0.000 0.269 83 R C -3.225 173.115 176.300 0.066 0.000 1.037 83 R CA -1.407 54.781 56.100 0.147 0.000 0.877 83 R CB 1.248 31.673 30.300 0.209 0.000 1.255 83 R HN 0.317 nan 8.270 nan 0.000 0.467 84 P HA 0.129 nan 4.420 nan 0.000 0.274 84 P C -0.112 177.182 177.300 -0.011 0.000 1.231 84 P CA 0.022 63.125 63.100 0.006 0.000 0.790 84 P CB 1.012 32.711 31.700 -0.002 0.000 0.951 85 G N 2.325 111.094 108.800 -0.053 0.000 2.569 85 G HA2 0.297 4.257 3.960 0.000 0.000 0.249 85 G HA3 0.297 4.257 3.960 0.000 0.000 0.249 85 G C -0.392 174.445 174.900 -0.105 0.000 1.216 85 G CA -0.476 44.577 45.100 -0.080 0.000 0.845 85 G HN 0.422 nan 8.290 nan 0.000 0.568 86 K N 0.097 120.458 120.400 -0.065 0.000 2.306 86 K HA 0.342 4.662 4.320 0.000 0.000 0.236 86 K C 1.342 177.915 176.600 -0.045 0.000 1.013 86 K CA -0.830 55.429 56.287 -0.047 0.000 0.857 86 K CB 2.400 34.901 32.500 0.001 0.000 1.214 86 K HN 0.466 nan 8.250 nan 0.000 0.449 87 I N -1.687 118.873 120.570 -0.017 0.000 3.334 87 I HA -0.117 4.053 4.170 0.000 0.000 0.282 87 I C 1.201 177.355 176.117 0.063 0.000 1.313 87 I CA 0.884 62.215 61.300 0.053 0.000 1.396 87 I CB -0.228 37.799 38.000 0.044 0.000 1.054 87 I HN 0.434 nan 8.210 nan 0.000 0.495 88 S N -0.985 114.733 115.700 0.030 0.000 2.548 88 S HA 0.136 4.606 4.470 0.000 0.000 0.215 88 S C 0.440 175.025 174.600 -0.024 0.000 0.976 88 S CA -0.469 57.723 58.200 -0.014 0.000 0.908 88 S CB -0.373 62.841 63.200 0.023 0.000 0.781 88 S HN 0.374 nan 8.310 nan 0.000 0.519 89 D N 1.338 121.793 120.400 0.092 0.000 2.313 89 D HA 0.328 4.968 4.640 0.000 0.000 0.247 89 D C -0.634 175.743 176.300 0.128 0.000 1.094 89 D CA -0.046 54.071 54.000 0.195 0.000 0.925 89 D CB 0.486 41.442 40.800 0.261 0.000 1.188 89 D HN 0.224 nan 8.370 nan 0.000 0.430 90 Y N 0.153 120.527 120.300 0.123 0.000 2.354 90 Y HA 0.204 4.754 4.550 0.000 0.000 0.322 90 Y C 0.782 176.756 175.900 0.123 0.000 1.253 90 Y CA -0.857 57.219 58.100 -0.039 0.000 1.272 90 Y CB 0.402 38.791 38.460 -0.119 0.000 1.255 90 Y HN 0.165 nan 8.280 nan 0.000 0.500 91 F N 2.240 122.176 119.950 -0.023 0.000 2.623 91 F HA 0.065 4.592 4.527 0.000 0.000 0.383 91 F C -1.806 174.083 175.800 0.149 0.000 1.077 91 F CA -2.703 55.296 58.000 -0.002 0.000 1.268 91 F CB -0.888 38.141 39.000 0.049 0.000 1.053 91 F HN 0.218 nan 8.300 nan 0.000 0.571 92 P HA 0.067 nan 4.420 nan 0.000 0.268 92 P C -0.617 176.773 177.300 0.151 0.000 1.204 92 P CA -0.172 63.060 63.100 0.220 0.000 0.768 92 P CB 0.427 32.233 31.700 0.176 0.000 0.842 93 K N 4.742 125.201 120.400 0.100 0.000 2.298 93 K HA 0.141 4.461 4.320 0.000 0.000 0.280 93 K C -1.576 175.002 176.600 -0.036 0.000 1.032 93 K CA -1.159 55.166 56.287 0.064 0.000 0.958 93 K CB 0.108 32.646 32.500 0.064 0.000 0.978 93 K HN 0.329 nan 8.250 nan 0.000 0.472 94 P HA -0.056 nan 4.420 nan 0.000 0.222 94 P C -0.866 176.002 177.300 -0.720 0.000 1.153 94 P CA 1.010 63.816 63.100 -0.490 0.000 0.798 94 P CB 0.278 31.576 31.700 -0.671 0.000 0.796 95 Y N -3.306 117.005 120.300 0.020 0.000 2.581 95 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 95 Y C -1.659 174.251 175.900 0.017 0.000 1.036 95 Y CA -2.472 55.636 58.100 0.013 0.000 1.042 95 Y CB 0.129 38.593 38.460 0.007 0.000 1.289 95 Y HN -0.305 nan 8.280 nan 0.000 0.471 96 P HA -0.055 nan 4.420 nan 0.000 0.216 96 P C -0.882 176.469 177.300 0.085 0.000 1.153 96 P CA 1.407 64.563 63.100 0.094 0.000 0.844 96 P CB 0.264 32.008 31.700 0.073 0.000 0.787 97 N N -4.059 114.698 118.700 0.095 0.000 2.610 97 N HA 0.201 4.941 4.740 0.000 0.000 0.264 97 N C -2.558 172.980 175.510 0.048 0.000 1.348 97 N CA -2.174 50.913 53.050 0.062 0.000 0.819 97 N CB -0.140 38.368 38.487 0.036 0.000 1.521 97 N HN -0.246 nan 8.380 nan 0.000 0.497 98 P HA -0.161 nan 4.420 nan 0.000 0.218 98 P C 0.368 177.635 177.300 -0.054 0.000 1.148 98 P CA 1.441 64.536 63.100 -0.009 0.000 0.822 98 P CB 0.388 32.096 31.700 0.013 0.000 0.784 99 E N 0.679 120.861 120.200 -0.029 0.000 2.085 99 E HA -0.133 4.217 4.350 0.000 0.000 0.194 99 E C 2.336 178.894 176.600 -0.070 0.000 0.994 99 E CA 1.833 58.210 56.400 -0.037 0.000 0.801 99 E CB -1.257 28.435 29.700 -0.013 0.000 0.743 99 E HN 0.270 nan 8.360 nan 0.000 0.453 100 A N 0.639 123.422 122.820 -0.062 0.000 1.968 100 A HA 0.052 4.372 4.320 0.000 0.000 0.217 100 A C 2.313 179.709 177.584 -0.314 0.000 1.169 100 A CA 1.542 53.533 52.037 -0.076 0.000 0.638 100 A CB -0.667 18.361 19.000 0.046 0.000 0.812 100 A HN 0.271 nan 8.150 nan 0.000 0.446 101 A N 0.237 122.774 122.820 -0.471 0.000 1.858 101 A HA -0.178 4.142 4.320 0.000 0.000 0.216 101 A C 2.255 179.471 177.584 -0.613 0.000 1.190 101 A CA 1.602 53.009 52.037 -1.050 0.000 0.617 101 A CB -0.505 18.172 19.000 -0.539 0.000 0.827 101 A HN 0.533 nan 8.150 nan 0.000 0.443 102 R N -0.588 119.735 120.500 -0.296 0.000 2.073 102 R HA -0.088 4.252 4.340 0.000 0.000 0.234 102 R C 2.500 178.711 176.300 -0.148 0.000 1.134 102 R CA 1.201 57.199 56.100 -0.169 0.000 0.952 102 R CB -0.577 29.670 30.300 -0.089 0.000 0.850 102 R HN 0.515 nan 8.270 nan 0.000 0.433 103 A N 1.290 124.027 122.820 -0.140 0.000 1.958 103 A HA -0.198 4.122 4.320 0.000 0.000 0.221 103 A C 2.179 179.712 177.584 -0.085 0.000 1.178 103 A CA 2.024 54.008 52.037 -0.088 0.000 0.642 103 A CB -0.560 18.401 19.000 -0.065 0.000 0.816 103 A HN 0.436 nan 8.150 nan 0.000 0.453 104 A N -1.656 121.076 122.820 -0.147 0.000 2.275 104 A HA 0.188 4.508 4.320 0.000 0.000 0.212 104 A C 0.936 178.478 177.584 -0.069 0.000 1.201 104 A CA 0.259 52.250 52.037 -0.077 0.000 0.843 104 A CB -0.092 18.907 19.000 -0.001 0.000 0.873 104 A HN 0.493 nan 8.150 nan 0.000 0.492 105 N N 1.003 119.641 118.700 -0.102 0.000 2.451 105 N HA 0.055 4.795 4.740 0.000 0.000 0.271 105 N C -0.909 174.582 175.510 -0.032 0.000 1.410 105 N CA -0.240 52.773 53.050 -0.062 0.000 0.884 105 N CB 0.381 38.813 38.487 -0.092 0.000 1.332 105 N HN 0.258 nan 8.380 nan 0.000 0.498 106 N N 0.817 119.503 118.700 -0.024 0.000 2.746 106 N HA -0.163 4.577 4.740 0.000 0.000 0.250 106 N C 0.931 176.436 175.510 -0.008 0.000 1.055 106 N CA 1.045 54.092 53.050 -0.005 0.000 0.699 106 N CB -1.341 37.156 38.487 0.017 0.000 0.919 106 N HN 0.628 nan 8.380 nan 0.000 0.548 107 G N -1.776 107.009 108.800 -0.025 0.000 2.186 107 G HA2 -0.232 3.728 3.960 0.000 0.000 0.266 107 G HA3 -0.232 3.728 3.960 0.000 0.000 0.266 107 G C 0.348 175.241 174.900 -0.012 0.000 0.982 107 G CA 1.306 46.394 45.100 -0.019 0.000 0.670 107 G HN 1.171 nan 8.290 nan 0.000 0.533 108 A N -0.708 122.102 122.820 -0.017 0.000 2.293 108 A HA 0.807 5.127 4.320 0.000 0.000 0.302 108 A C -0.219 177.350 177.584 -0.026 0.000 1.119 108 A CA -0.359 51.678 52.037 -0.000 0.000 0.823 108 A CB 1.332 20.336 19.000 0.006 0.000 1.097 108 A HN 1.301 nan 8.150 nan 0.000 0.491 109 L N 3.729 124.958 121.223 0.010 0.000 2.318 109 L HA 0.497 4.837 4.340 0.000 0.000 0.277 109 L C -2.305 174.599 176.870 0.057 0.000 1.008 109 L CA -2.215 52.628 54.840 0.004 0.000 0.846 109 L CB 1.341 43.415 42.059 0.026 0.000 1.220 109 L HN 0.465 nan 8.230 nan 0.000 0.423 110 P HA 0.271 nan 4.420 nan 0.000 0.276 110 P C -2.689 174.758 177.300 0.246 0.000 1.264 110 P CA -1.061 62.095 63.100 0.092 0.000 0.769 110 P CB 0.202 31.713 31.700 -0.314 0.000 0.840 111 P HA 0.053 nan 4.420 nan 0.000 0.272 111 P C -0.243 177.262 177.300 0.342 0.000 1.230 111 P CA -0.005 63.264 63.100 0.282 0.000 0.788 111 P CB 0.706 32.540 31.700 0.224 0.000 0.949 112 D N 0.404 120.955 120.400 0.251 0.000 2.424 112 D HA 0.030 4.670 4.640 0.000 0.000 0.244 112 D C 0.939 177.348 176.300 0.182 0.000 1.134 112 D CA -0.081 54.063 54.000 0.239 0.000 0.881 112 D CB 0.158 41.090 40.800 0.220 0.000 1.191 112 D HN 0.227 nan 8.370 nan 0.000 0.445 113 L N 2.754 124.060 121.223 0.138 0.000 2.592 113 L HA 0.033 4.373 4.340 0.000 0.000 0.227 113 L C 2.013 178.847 176.870 -0.061 0.000 1.127 113 L CA -0.120 54.734 54.840 0.024 0.000 0.884 113 L CB -0.142 41.912 42.059 -0.009 0.000 1.065 113 L HN 0.421 nan 8.230 nan 0.000 0.457 114 S N -0.156 115.516 115.700 -0.047 0.000 2.374 114 S HA -0.193 4.277 4.470 0.000 0.000 0.227 114 S C 1.159 175.433 174.600 -0.543 0.000 1.037 114 S CA 1.661 59.700 58.200 -0.268 0.000 1.024 114 S CB -0.214 62.939 63.200 -0.078 0.000 0.861 114 S HN 0.477 nan 8.310 nan 0.000 0.456 115 Y N -0.720 119.524 120.300 -0.092 0.000 2.682 115 Y HA 0.404 4.954 4.550 0.000 0.000 0.251 115 Y C 1.345 177.191 175.900 -0.089 0.000 1.172 115 Y CA -0.761 57.260 58.100 -0.132 0.000 1.186 115 Y CB 0.035 38.397 38.460 -0.162 0.000 1.216 115 Y HN 0.086 nan 8.280 nan 0.000 0.540 116 I N 0.635 121.225 120.570 0.032 0.000 2.194 116 I HA -0.268 3.902 4.170 0.000 0.000 0.246 116 I C 2.312 178.452 176.117 0.039 0.000 1.093 116 I CA 1.739 63.067 61.300 0.046 0.000 1.355 116 I CB -0.376 37.645 38.000 0.036 0.000 1.046 116 I HN 0.181 nan 8.210 nan 0.000 0.413 117 V N -1.328 118.581 119.914 -0.009 0.000 3.241 117 V HA -0.077 4.043 4.120 0.000 0.000 0.269 117 V C 1.631 177.716 176.094 -0.016 0.000 1.151 117 V CA 1.835 64.129 62.300 -0.012 0.000 1.158 117 V CB -1.118 30.652 31.823 -0.087 0.000 0.764 117 V HN 0.439 nan 8.190 nan 0.000 0.508 118 N N 0.426 119.120 118.700 -0.010 0.000 2.227 118 N HA 0.354 5.094 4.740 0.000 0.000 0.196 118 N C 1.515 176.986 175.510 -0.064 0.000 1.142 118 N CA 0.958 53.988 53.050 -0.033 0.000 0.887 118 N CB 0.873 39.356 38.487 -0.006 0.000 1.022 118 N HN 0.576 nan 8.380 nan 0.000 0.500 119 A N 0.396 123.199 122.820 -0.028 0.000 2.251 119 A HA 0.203 4.523 4.320 0.000 0.000 0.209 119 A C 0.416 177.951 177.584 -0.082 0.000 1.187 119 A CA 0.393 52.399 52.037 -0.051 0.000 0.823 119 A CB 0.238 19.244 19.000 0.009 0.000 0.846 119 A HN -0.090 nan 8.150 nan 0.000 0.486 120 R N -0.050 120.397 120.500 -0.088 0.000 2.628 120 R HA 0.372 4.712 4.340 0.000 0.000 0.288 120 R C -1.481 174.720 176.300 -0.164 0.000 0.980 120 R CA -0.653 55.370 56.100 -0.128 0.000 0.891 120 R CB 0.643 30.933 30.300 -0.016 0.000 1.188 120 R HN 0.443 nan 8.270 nan 0.000 0.450 121 H N -0.251 118.724 119.070 -0.159 0.000 2.815 121 H HA 0.271 4.827 4.556 0.000 0.000 0.350 121 H C 1.466 176.751 175.328 -0.072 0.000 1.080 121 H CA 2.048 58.032 56.048 -0.107 0.000 1.433 121 H CB 0.755 30.442 29.762 -0.124 0.000 1.432 121 H HN 0.918 nan 8.280 nan 0.000 0.592 122 G N 1.229 110.115 108.800 0.143 0.000 2.284 122 G HA2 -0.204 3.756 3.960 0.000 0.000 0.230 122 G HA3 -0.204 3.756 3.960 0.000 0.000 0.230 122 G C 1.025 176.053 174.900 0.215 0.000 1.021 122 G CA 0.344 45.567 45.100 0.204 0.000 0.619 122 G HN 1.366 nan 8.290 nan 0.000 0.510 123 G N 1.186 110.081 108.800 0.159 0.000 2.611 123 G HA2 -0.221 3.739 3.960 0.000 0.000 0.301 123 G HA3 -0.221 3.739 3.960 0.000 0.000 0.301 123 G C 1.158 176.141 174.900 0.140 0.000 1.233 123 G CA 1.838 47.002 45.100 0.107 0.000 0.993 123 G HN 1.691 nan 8.290 nan 0.000 0.553 124 E N 0.726 120.912 120.200 -0.023 0.000 2.204 124 E HA -0.111 4.239 4.350 0.000 0.000 0.195 124 E C 1.668 178.436 176.600 0.280 0.000 0.990 124 E CA 1.848 58.185 56.400 -0.106 0.000 0.821 124 E CB -0.362 28.859 29.700 -0.799 0.000 0.750 124 E HN 0.552 nan 8.360 nan 0.000 0.477 125 D N 0.425 121.092 120.400 0.445 0.000 2.144 125 D HA -0.139 4.501 4.640 0.000 0.000 0.200 125 D C 1.725 178.302 176.300 0.461 0.000 0.978 125 D CA 0.938 55.330 54.000 0.654 0.000 0.833 125 D CB -0.438 40.727 40.800 0.609 0.000 0.961 125 D HN 0.291 nan 8.370 nan 0.000 0.470 126 Y N 1.552 121.993 120.300 0.236 0.000 2.133 126 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 126 Y C 2.162 178.128 175.900 0.111 0.000 1.134 126 Y CA 1.081 59.268 58.100 0.145 0.000 1.133 126 Y CB -0.568 37.977 38.460 0.142 0.000 0.987 126 Y HN -0.210 nan 8.280 nan 0.000 0.502 127 V N 0.407 120.277 119.914 -0.073 0.000 2.392 127 V HA -0.296 3.824 4.120 0.000 0.000 0.249 127 V C 2.244 178.293 176.094 -0.075 0.000 1.059 127 V CA 2.146 64.342 62.300 -0.175 0.000 1.051 127 V CB -1.129 30.706 31.823 0.020 0.000 0.658 127 V HN 0.509 nan 8.190 nan 0.000 0.455 128 F N 1.187 121.096 119.950 -0.069 0.000 2.084 128 F HA -0.169 4.358 4.527 0.000 0.000 0.296 128 F C 2.645 178.328 175.800 -0.196 0.000 1.111 128 F CA 1.930 59.870 58.000 -0.101 0.000 1.224 128 F CB -0.383 38.534 39.000 -0.139 0.000 0.991 128 F HN 0.057 nan 8.300 nan 0.000 0.471 129 S N 0.849 116.494 115.700 -0.092 0.000 2.365 129 S HA -0.245 4.225 4.470 0.000 0.000 0.225 129 S C 1.921 176.228 174.600 -0.488 0.000 1.039 129 S CA 1.607 59.565 58.200 -0.404 0.000 1.033 129 S CB -0.845 61.835 63.200 -0.867 0.000 0.887 129 S HN 0.428 nan 8.310 nan 0.000 0.447 130 L N 1.719 122.658 121.223 -0.473 0.000 1.989 130 L HA -0.062 4.278 4.340 0.000 0.000 0.211 130 L C 2.065 178.759 176.870 -0.292 0.000 1.071 130 L CA 1.651 56.273 54.840 -0.363 0.000 0.749 130 L CB -0.505 41.250 42.059 -0.506 0.000 0.890 130 L HN 0.290 nan 8.230 nan 0.000 0.431 131 L N -0.942 120.149 121.223 -0.220 0.000 2.083 131 L HA -0.181 4.159 4.340 0.000 0.000 0.209 131 L C 2.100 178.944 176.870 -0.043 0.000 1.083 131 L CA 1.822 56.618 54.840 -0.073 0.000 0.752 131 L CB -1.000 40.992 42.059 -0.112 0.000 0.899 131 L HN 0.550 nan 8.230 nan 0.000 0.433 132 T N -4.794 109.626 114.554 -0.223 0.000 3.105 132 T HA 0.139 4.489 4.350 0.000 0.000 0.253 132 T C 1.322 176.018 174.700 -0.006 0.000 1.047 132 T CA 0.380 62.383 62.100 -0.162 0.000 0.944 132 T CB 0.402 69.026 68.868 -0.407 0.000 1.016 132 T HN 0.279 nan 8.240 nan 0.000 0.544 133 G N -0.126 108.682 108.800 0.014 0.000 3.233 133 G HA2 0.279 4.239 3.960 0.000 0.000 0.234 133 G HA3 0.279 4.239 3.960 0.000 0.000 0.234 133 G C -0.220 174.752 174.900 0.120 0.000 1.137 133 G CA -0.622 44.571 45.100 0.154 0.000 0.763 133 G HN 0.504 nan 8.290 nan 0.000 0.549 134 Y N 0.574 120.942 120.300 0.114 0.000 2.597 134 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 134 Y C 1.279 177.268 175.900 0.148 0.000 1.216 134 Y CA -0.131 58.046 58.100 0.129 0.000 1.463 134 Y CB 0.501 39.017 38.460 0.093 0.000 1.303 134 Y HN 0.359 nan 8.280 nan 0.000 0.576 135 C N -0.281 119.236 119.300 0.361 0.000 3.249 135 C HA 0.404 4.864 4.460 0.000 0.000 0.350 135 C C -1.405 173.737 174.990 0.253 0.000 1.431 135 C CA -1.380 57.791 59.018 0.256 0.000 1.209 135 C CB 1.179 29.039 27.740 0.200 0.000 1.546 135 C HN 0.686 nan 8.230 nan 0.000 0.450 136 D N 2.843 123.302 120.400 0.098 0.000 2.304 136 D HA 0.448 5.088 4.640 0.000 0.000 0.247 136 D C -2.184 173.938 176.300 -0.298 0.000 1.089 136 D CA -0.148 53.834 54.000 -0.029 0.000 0.910 136 D CB 1.201 41.980 40.800 -0.035 0.000 1.199 136 D HN 0.570 nan 8.370 nan 0.000 0.426 137 P HA 0.122 nan 4.420 nan 0.000 0.268 137 P C -2.305 174.695 177.300 -0.499 0.000 1.205 137 P CA -0.876 61.603 63.100 -1.034 0.000 0.771 137 P CB 0.019 31.317 31.700 -0.670 0.000 0.858 138 P HA 0.125 nan 4.420 nan 0.000 0.274 138 P C -0.289 176.931 177.300 -0.133 0.000 1.256 138 P CA -0.341 62.646 63.100 -0.188 0.000 0.795 138 P CB 0.432 32.064 31.700 -0.113 0.000 1.038 139 A N 0.014 122.786 122.820 -0.079 0.000 2.561 139 A HA 0.373 4.693 4.320 0.000 0.000 0.234 139 A C 1.486 179.045 177.584 -0.042 0.000 1.055 139 A CA 0.895 52.899 52.037 -0.055 0.000 0.756 139 A CB -1.489 17.489 19.000 -0.036 0.000 0.986 139 A HN 0.962 nan 8.150 nan 0.000 0.505 140 G N 0.414 109.194 108.800 -0.033 0.000 2.225 140 G HA2 -0.171 3.789 3.960 0.000 0.000 0.254 140 G HA3 -0.171 3.789 3.960 0.000 0.000 0.254 140 G C 0.200 175.093 174.900 -0.011 0.000 0.988 140 G CA 0.255 45.344 45.100 -0.018 0.000 0.625 140 G HN 1.569 nan 8.290 nan 0.000 0.527 141 V N 1.619 121.516 119.914 -0.028 0.000 2.435 141 V HA 0.691 4.811 4.120 0.000 0.000 0.290 141 V C 0.555 176.640 176.094 -0.014 0.000 1.030 141 V CA -0.272 62.024 62.300 -0.007 0.000 0.881 141 V CB 1.682 33.499 31.823 -0.009 0.000 0.983 141 V HN 1.159 nan 8.190 nan 0.000 0.445 142 V N 3.309 123.237 119.914 0.023 0.000 2.540 142 V HA 0.737 4.857 4.120 0.000 0.000 0.302 142 V C -0.506 175.625 176.094 0.062 0.000 1.035 142 V CA -0.667 61.647 62.300 0.023 0.000 0.873 142 V CB 1.687 33.519 31.823 0.015 0.000 0.992 142 V HN 0.469 nan 8.190 nan 0.000 0.428 143 V N 6.352 126.307 119.914 0.069 0.000 2.407 143 V HA 0.478 4.598 4.120 0.000 0.000 0.278 143 V C 0.809 176.932 176.094 0.049 0.000 1.037 143 V CA -0.579 61.781 62.300 0.099 0.000 0.900 143 V CB 1.281 33.186 31.823 0.137 0.000 0.983 143 V HN 1.178 nan 8.190 nan 0.000 0.459 144 R N 3.644 124.174 120.500 0.051 0.000 2.694 144 R HA 0.226 4.566 4.340 0.000 0.000 0.268 144 R C 0.308 176.612 176.300 0.007 0.000 1.061 144 R CA -0.443 55.674 56.100 0.028 0.000 1.133 144 R CB 0.814 31.135 30.300 0.035 0.000 1.020 144 R HN 0.792 nan 8.270 nan 0.000 0.475 145 E N 1.049 121.246 120.200 -0.005 0.000 2.608 145 E HA -0.060 4.290 4.350 0.000 0.000 0.259 145 E C 0.487 177.076 176.600 -0.019 0.000 0.951 145 E CA 1.405 57.791 56.400 -0.024 0.000 0.945 145 E CB 0.069 29.760 29.700 -0.015 0.000 0.916 145 E HN 0.874 nan 8.360 nan 0.000 0.477 146 G N 3.596 112.366 108.800 -0.049 0.000 2.234 146 G HA2 -0.241 3.719 3.960 0.000 0.000 0.235 146 G HA3 -0.241 3.719 3.960 0.000 0.000 0.235 146 G C 0.110 175.026 174.900 0.026 0.000 0.997 146 G CA 0.195 45.291 45.100 -0.007 0.000 0.623 146 G HN 0.459 nan 8.290 nan 0.000 0.514 147 L N 1.102 122.318 121.223 -0.012 0.000 2.334 147 L HA 0.649 4.989 4.340 0.000 0.000 0.270 147 L C 0.253 177.103 176.870 -0.034 0.000 1.018 147 L CA -1.109 53.780 54.840 0.081 0.000 0.811 147 L CB 1.447 43.559 42.059 0.089 0.000 1.271 147 L HN 0.164 nan 8.230 nan 0.000 0.443 148 H N 0.410 119.536 119.070 0.094 0.000 2.622 148 H HA 0.222 4.778 4.556 0.000 0.000 0.363 148 H C -1.447 174.019 175.328 0.230 0.000 1.151 148 H CA -0.596 55.552 56.048 0.166 0.000 1.184 148 H CB 2.595 32.455 29.762 0.164 0.000 1.643 148 H HN 0.436 nan 8.280 nan 0.000 0.531 149 Y N 2.687 123.141 120.300 0.256 0.000 2.359 149 Y HA 0.089 4.639 4.550 0.000 0.000 0.334 149 Y C -0.132 175.887 175.900 0.199 0.000 1.058 149 Y CA 0.024 58.238 58.100 0.190 0.000 1.244 149 Y CB 0.443 38.977 38.460 0.124 0.000 1.187 149 Y HN 0.541 nan 8.280 nan 0.000 0.510 150 N N 8.184 126.659 118.700 -0.374 0.000 2.500 150 N HA 0.222 4.962 4.740 0.000 0.000 0.291 150 N C -2.453 172.788 175.510 -0.448 0.000 1.092 150 N CA -1.815 51.033 53.050 -0.338 0.000 0.890 150 N CB 2.484 40.707 38.487 -0.440 0.000 1.466 150 N HN 0.337 nan 8.380 nan 0.000 0.507 151 P HA -0.095 nan 4.420 nan 0.000 0.220 151 P C 0.787 177.932 177.300 -0.259 0.000 1.148 151 P CA 1.088 63.991 63.100 -0.329 0.000 0.803 151 P CB 0.207 31.781 31.700 -0.209 0.000 0.782 152 Y N -1.507 118.781 120.300 -0.021 0.000 2.516 152 Y HA 0.104 4.654 4.550 0.000 0.000 0.291 152 Y C 1.398 177.442 175.900 0.240 0.000 1.131 152 Y CA 0.085 58.248 58.100 0.105 0.000 1.281 152 Y CB -0.757 37.752 38.460 0.082 0.000 1.013 152 Y HN -0.130 nan 8.280 nan 0.000 0.554 153 F N 3.927 123.946 119.950 0.115 0.000 2.396 153 F HA 0.367 4.894 4.527 0.000 0.000 0.343 153 F C -2.210 173.627 175.800 0.061 0.000 1.104 153 F CA -3.777 54.305 58.000 0.136 0.000 1.161 153 F CB 0.612 39.633 39.000 0.035 0.000 1.146 153 F HN -0.216 nan 8.300 nan 0.000 0.522 154 P HA 0.155 nan 4.420 nan 0.000 0.267 154 P C 0.382 177.530 177.300 -0.252 0.000 1.205 154 P CA 1.051 63.928 63.100 -0.372 0.000 0.765 154 P CB 0.864 32.313 31.700 -0.419 0.000 0.828 155 G N 3.206 111.959 108.800 -0.078 0.000 2.199 155 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 155 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 155 G C 0.670 175.607 174.900 0.062 0.000 0.982 155 G CA 0.560 45.671 45.100 0.018 0.000 0.632 155 G HN 0.442 nan 8.290 nan 0.000 0.529 156 Q N -2.370 117.447 119.800 0.028 0.000 2.224 156 Q HA -0.217 4.123 4.340 0.000 0.000 0.189 156 Q C 0.943 176.862 176.000 -0.135 0.000 0.639 156 Q CA 2.556 58.253 55.803 -0.178 0.000 1.436 156 Q CB -2.059 26.406 28.738 -0.455 0.000 1.626 156 Q HN 2.256 nan 8.270 nan 0.000 0.768 157 A N 0.327 123.237 122.820 0.149 0.000 2.273 157 A HA 0.684 5.004 4.320 0.000 0.000 0.320 157 A C -0.447 177.209 177.584 0.120 0.000 1.358 157 A CA -0.476 51.649 52.037 0.148 0.000 0.910 157 A CB 0.516 19.615 19.000 0.166 0.000 1.159 157 A HN 0.335 nan 8.150 nan 0.000 0.526 158 I N 2.250 122.770 120.570 -0.083 0.000 2.498 158 I HA 0.534 4.704 4.170 0.000 0.000 0.301 158 I C 1.209 177.250 176.117 -0.127 0.000 0.984 158 I CA -0.409 60.601 61.300 -0.484 0.000 1.204 158 I CB 2.003 39.568 38.000 -0.726 0.000 1.362 158 I HN 0.596 nan 8.210 nan 0.000 0.471 159 G N 6.543 115.244 108.800 -0.164 0.000 2.920 159 G HA2 0.040 4.000 3.960 0.000 0.000 0.208 159 G HA3 0.040 4.000 3.960 0.000 0.000 0.208 159 G C 0.417 175.301 174.900 -0.027 0.000 1.159 159 G CA -0.195 44.900 45.100 -0.007 0.000 0.784 159 G HN 0.535 nan 8.290 nan 0.000 0.535 160 M N 1.856 121.401 119.600 -0.091 0.000 2.101 160 M HA 0.702 5.182 4.480 0.000 0.000 0.340 160 M C 0.080 176.181 176.300 -0.332 0.000 1.057 160 M CA -0.718 54.513 55.300 -0.116 0.000 0.984 160 M CB 1.408 34.009 32.600 0.002 0.000 1.560 160 M HN 0.021 nan 8.290 nan 0.000 0.435 161 A N 6.478 128.927 122.820 -0.619 0.000 2.445 161 A HA 0.497 4.817 4.320 0.000 0.000 0.242 161 A C -2.472 174.717 177.584 -0.658 0.000 1.075 161 A CA -1.201 50.213 52.037 -1.038 0.000 0.777 161 A CB -0.695 17.904 19.000 -0.668 0.000 1.013 161 A HN 0.645 nan 8.150 nan 0.000 0.493 162 P HA -0.012 nan 4.420 nan 0.000 0.255 162 P C -1.685 175.448 177.300 -0.279 0.000 1.173 162 P CA -0.371 62.234 63.100 -0.826 0.000 0.780 162 P CB 0.186 31.446 31.700 -0.733 0.000 0.758 163 P HA -0.017 nan 4.420 nan 0.000 0.222 163 P C 0.318 177.557 177.300 -0.102 0.000 1.153 163 P CA 1.108 64.164 63.100 -0.073 0.000 0.798 163 P CB 0.304 31.998 31.700 -0.011 0.000 0.796 164 I N -2.460 118.057 120.570 -0.088 0.000 2.608 164 I HA 0.631 4.801 4.170 0.000 0.000 0.295 164 I C -1.102 174.973 176.117 -0.070 0.000 1.049 164 I CA -1.727 59.465 61.300 -0.181 0.000 1.063 164 I CB 2.146 40.059 38.000 -0.145 0.000 1.248 164 I HN -0.184 nan 8.210 nan 0.000 0.424 165 Y N 1.711 121.970 120.300 -0.068 0.000 2.588 165 Y HA 0.523 5.073 4.550 0.000 0.000 0.343 165 Y C -0.471 175.392 175.900 -0.062 0.000 1.065 165 Y CA -1.427 56.637 58.100 -0.059 0.000 1.038 165 Y CB 0.555 38.979 38.460 -0.060 0.000 1.297 165 Y HN 0.515 nan 8.280 nan 0.000 0.467 166 N N 2.156 120.961 118.700 0.175 0.000 2.294 166 N HA -0.103 4.637 4.740 0.000 0.000 0.248 166 N C -0.147 175.417 175.510 0.090 0.000 1.242 166 N CA 1.607 54.704 53.050 0.079 0.000 0.848 166 N CB 0.192 38.721 38.487 0.069 0.000 1.084 166 N HN 0.954 nan 8.380 nan 0.000 0.457 167 E N -0.235 119.949 120.200 -0.028 0.000 2.805 167 E HA -0.271 4.079 4.350 0.000 0.000 0.266 167 E C 0.829 177.386 176.600 -0.071 0.000 1.092 167 E CA 0.136 56.504 56.400 -0.053 0.000 0.781 167 E CB -1.186 28.516 29.700 0.004 0.000 1.379 167 E HN 0.621 nan 8.360 nan 0.000 0.433 168 I N 0.531 120.968 120.570 -0.221 0.000 2.850 168 I HA -0.068 4.102 4.170 0.000 0.000 0.266 168 I C 0.870 176.815 176.117 -0.285 0.000 1.257 168 I CA 0.912 61.943 61.300 -0.447 0.000 1.465 168 I CB 0.124 37.478 38.000 -1.077 0.000 1.091 168 I HN 0.265 nan 8.210 nan 0.000 0.467 169 L N -1.918 119.150 121.223 -0.258 0.000 2.838 169 L HA 0.541 4.881 4.340 0.000 0.000 0.266 169 L C -1.865 174.852 176.870 -0.256 0.000 1.040 169 L CA -0.951 53.750 54.840 -0.233 0.000 0.906 169 L CB 1.777 43.679 42.059 -0.261 0.000 1.501 169 L HN -0.175 nan 8.230 nan 0.000 0.407 170 E N 1.179 121.267 120.200 -0.187 0.000 2.176 170 E HA 0.362 4.712 4.350 0.000 0.000 0.267 170 E C -1.769 174.785 176.600 -0.076 0.000 0.893 170 E CA -0.567 55.745 56.400 -0.146 0.000 0.761 170 E CB 2.235 31.898 29.700 -0.060 0.000 1.133 170 E HN 0.496 nan 8.360 nan 0.000 0.409 171 Y N 2.219 122.504 120.300 -0.026 0.000 2.480 171 Y HA -0.042 4.508 4.550 0.000 0.000 0.341 171 Y C 1.297 177.188 175.900 -0.015 0.000 1.031 171 Y CA -0.678 57.409 58.100 -0.021 0.000 1.295 171 Y CB 0.469 38.921 38.460 -0.013 0.000 1.162 171 Y HN 0.645 nan 8.280 nan 0.000 0.523 172 D N -0.140 120.355 120.400 0.157 0.000 2.392 172 D HA -0.201 4.439 4.640 0.000 0.000 0.228 172 D C 0.800 177.135 176.300 0.058 0.000 1.003 172 D CA 0.786 54.835 54.000 0.081 0.000 0.917 172 D CB -0.079 40.755 40.800 0.058 0.000 0.890 172 D HN 0.599 nan 8.370 nan 0.000 0.532 173 D N -0.392 120.047 120.400 0.065 0.000 2.363 173 D HA 0.116 4.756 4.640 0.000 0.000 0.214 173 D C 1.333 177.655 176.300 0.036 0.000 1.093 173 D CA 0.145 54.156 54.000 0.018 0.000 0.837 173 D CB -0.510 40.269 40.800 -0.036 0.000 0.948 173 D HN 0.224 nan 8.370 nan 0.000 0.507 174 G N 0.394 109.238 108.800 0.074 0.000 2.289 174 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 174 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 174 G C -0.075 174.878 174.900 0.088 0.000 1.089 174 G CA 0.382 45.524 45.100 0.070 0.000 0.939 174 G HN 0.417 nan 8.290 nan 0.000 0.499 175 T N 0.870 115.523 114.554 0.165 0.000 2.823 175 T HA 0.546 4.896 4.350 0.000 0.000 0.279 175 T C -2.355 172.483 174.700 0.229 0.000 0.998 175 T CA -1.087 61.127 62.100 0.190 0.000 0.994 175 T CB 2.142 71.122 68.868 0.188 0.000 0.960 175 T HN 0.038 nan 8.240 nan 0.000 0.448 176 P HA 0.216 nan 4.420 nan 0.000 0.263 176 P C -0.440 176.907 177.300 0.079 0.000 1.247 176 P CA -0.187 62.964 63.100 0.085 0.000 0.876 176 P CB -0.067 31.673 31.700 0.067 0.000 0.928 177 A N 3.469 126.270 122.820 -0.031 0.000 3.065 177 A HA 0.166 4.486 4.320 0.000 0.000 0.262 177 A C 0.982 178.513 177.584 -0.087 0.000 1.901 177 A CA -0.092 51.837 52.037 -0.181 0.000 1.475 177 A CB -1.284 17.452 19.000 -0.439 0.000 0.984 177 A HN 0.499 nan 8.150 nan 0.000 0.618 178 T N -2.019 112.536 114.554 0.002 0.000 2.860 178 T HA 0.252 4.602 4.350 0.000 0.000 0.299 178 T C 1.259 175.965 174.700 0.010 0.000 1.045 178 T CA -0.159 61.951 62.100 0.017 0.000 1.071 178 T CB 0.669 69.564 68.868 0.047 0.000 0.985 178 T HN 0.448 nan 8.240 nan 0.000 0.537 179 M N 1.551 121.157 119.600 0.010 0.000 2.108 179 M HA -0.165 4.315 4.480 0.000 0.000 0.261 179 M C 2.299 178.599 176.300 0.001 0.000 1.066 179 M CA 2.477 57.773 55.300 -0.007 0.000 1.107 179 M CB -0.588 32.015 32.600 0.005 0.000 1.356 179 M HN 0.922 nan 8.290 nan 0.000 0.406 180 S N -0.534 115.184 115.700 0.029 0.000 2.406 180 S HA -0.204 4.266 4.470 0.000 0.000 0.228 180 S C 1.712 176.431 174.600 0.199 0.000 1.020 180 S CA 1.232 59.477 58.200 0.074 0.000 0.965 180 S CB -0.502 62.777 63.200 0.131 0.000 0.798 180 S HN 0.613 nan 8.310 nan 0.000 0.488 181 Q N 1.748 121.643 119.800 0.158 0.000 2.084 181 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 181 Q C 1.876 178.031 176.000 0.257 0.000 0.978 181 Q CA 1.878 57.801 55.803 0.200 0.000 0.844 181 Q CB -0.728 28.133 28.738 0.204 0.000 0.898 181 Q HN 0.702 nan 8.270 nan 0.000 0.426 182 I N 0.151 120.841 120.570 0.199 0.000 2.099 182 I HA -0.312 3.858 4.170 0.000 0.000 0.239 182 I C 2.263 178.501 176.117 0.202 0.000 1.066 182 I CA 1.150 62.569 61.300 0.197 0.000 1.324 182 I CB -0.657 37.350 38.000 0.011 0.000 1.037 182 I HN 0.360 nan 8.210 nan 0.000 0.401 183 A N 0.590 123.504 122.820 0.157 0.000 1.908 183 A HA -0.280 4.040 4.320 0.000 0.000 0.218 183 A C 2.404 180.266 177.584 0.464 0.000 1.181 183 A CA 1.895 54.051 52.037 0.198 0.000 0.627 183 A CB -0.605 18.333 19.000 -0.103 0.000 0.818 183 A HN 0.308 nan 8.150 nan 0.000 0.445 184 K N -0.171 120.563 120.400 0.556 0.000 2.009 184 K HA -0.225 4.095 4.320 0.000 0.000 0.210 184 K C 1.448 178.264 176.600 0.360 0.000 1.049 184 K CA 2.116 58.640 56.287 0.396 0.000 0.929 184 K CB -0.519 32.079 32.500 0.163 0.000 0.714 184 K HN 0.448 nan 8.250 nan 0.000 0.440 185 D N 0.548 121.108 120.400 0.267 0.000 2.084 185 D HA -0.150 4.490 4.640 0.000 0.000 0.194 185 D C 1.929 178.365 176.300 0.227 0.000 0.990 185 D CA 0.984 55.103 54.000 0.200 0.000 0.826 185 D CB -0.477 40.394 40.800 0.118 0.000 0.971 185 D HN 0.061 nan 8.370 nan 0.000 0.453 186 V N 0.528 120.582 119.914 0.233 0.000 2.469 186 V HA -0.255 3.865 4.120 0.000 0.000 0.251 186 V C 2.383 178.639 176.094 0.271 0.000 1.064 186 V CA 1.541 63.989 62.300 0.247 0.000 1.066 186 V CB -0.346 31.590 31.823 0.189 0.000 0.667 186 V HN 0.271 nan 8.190 nan 0.000 0.461 187 C N -0.577 118.866 119.300 0.238 0.000 2.453 187 C HA -0.121 4.339 4.460 0.000 0.000 0.277 187 C C 2.791 177.769 174.990 -0.021 0.000 1.262 187 C CA 1.688 60.773 59.018 0.111 0.000 1.718 187 C CB -1.320 26.527 27.740 0.178 0.000 2.031 187 C HN 0.659 nan 8.230 nan 0.000 0.480 188 T N 1.065 115.665 114.554 0.077 0.000 2.684 188 T HA -0.222 4.128 4.350 0.000 0.000 0.267 188 T C 1.468 176.165 174.700 -0.006 0.000 1.036 188 T CA 1.949 64.048 62.100 -0.002 0.000 1.148 188 T CB -0.498 68.458 68.868 0.147 0.000 0.863 188 T HN 0.563 nan 8.240 nan 0.000 0.436 189 F N 1.818 121.763 119.950 -0.010 0.000 2.095 189 F HA -0.078 4.449 4.527 0.000 0.000 0.298 189 F C 1.925 177.772 175.800 0.079 0.000 1.104 189 F CA 1.200 59.231 58.000 0.053 0.000 1.232 189 F CB -0.581 38.480 39.000 0.103 0.000 0.987 189 F HN 0.065 nan 8.300 nan 0.000 0.475 190 L N 0.037 121.223 121.223 -0.063 0.000 2.127 190 L HA -0.218 4.122 4.340 0.000 0.000 0.211 190 L C 2.617 179.310 176.870 -0.295 0.000 1.089 190 L CA 1.447 56.150 54.840 -0.228 0.000 0.757 190 L CB -0.739 41.283 42.059 -0.062 0.000 0.899 190 L HN 0.153 nan 8.230 nan 0.000 0.434 191 R N 0.074 120.404 120.500 -0.285 0.000 2.073 191 R HA -0.249 4.091 4.340 0.000 0.000 0.234 191 R C 2.045 178.140 176.300 -0.341 0.000 1.134 191 R CA 1.826 57.712 56.100 -0.356 0.000 0.952 191 R CB -1.155 28.804 30.300 -0.569 0.000 0.850 191 R HN 0.435 nan 8.270 nan 0.000 0.433 192 W N 0.747 121.749 121.300 -0.496 0.000 2.358 192 W HA -0.040 4.620 4.660 0.000 0.000 0.303 192 W C 1.963 178.208 176.519 -0.458 0.000 1.208 192 W CA 2.397 59.472 57.345 -0.449 0.000 1.274 192 W CB -0.618 28.585 29.460 -0.428 0.000 1.138 192 W HN 0.218 nan 8.180 nan 0.000 0.515 193 A N 0.472 122.900 122.820 -0.653 0.000 2.019 193 A HA -0.008 4.312 4.320 0.000 0.000 0.219 193 A C 2.041 179.154 177.584 -0.786 0.000 1.164 193 A CA 2.170 53.683 52.037 -0.873 0.000 0.644 193 A CB -1.317 17.239 19.000 -0.740 0.000 0.805 193 A HN 0.416 nan 8.150 nan 0.000 0.449 194 A N -0.168 122.292 122.820 -0.600 0.000 2.016 194 A HA 0.145 4.465 4.320 0.000 0.000 0.217 194 A C 0.776 178.122 177.584 -0.397 0.000 1.162 194 A CA 1.072 52.800 52.037 -0.515 0.000 0.662 194 A CB -0.136 18.702 19.000 -0.269 0.000 0.812 194 A HN 0.692 nan 8.150 nan 0.000 0.450 195 E N -1.772 118.179 120.200 -0.416 0.000 2.759 195 E HA 0.298 4.648 4.350 0.000 0.000 0.318 195 E C -2.723 173.664 176.600 -0.356 0.000 1.093 195 E CA -1.709 54.512 56.400 -0.297 0.000 0.762 195 E CB 0.973 30.600 29.700 -0.121 0.000 1.543 195 E HN 0.006 nan 8.360 nan 0.000 0.381 196 P HA -0.244 nan 4.420 nan 0.000 0.219 196 P C 1.219 178.448 177.300 -0.119 0.000 1.146 196 P CA 1.091 63.868 63.100 -0.538 0.000 0.808 196 P CB 0.214 31.576 31.700 -0.563 0.000 0.779 197 E N -0.806 119.337 120.200 -0.095 0.000 2.347 197 E HA -0.246 4.104 4.350 0.000 0.000 0.196 197 E C 1.711 178.332 176.600 0.036 0.000 1.008 197 E CA 0.720 57.110 56.400 -0.017 0.000 0.852 197 E CB -1.339 28.337 29.700 -0.041 0.000 0.783 197 E HN 0.388 nan 8.360 nan 0.000 0.505 198 H N 2.355 121.397 119.070 -0.046 0.000 2.273 198 H HA -0.236 4.320 4.556 0.000 0.000 0.284 198 H C 0.940 176.292 175.328 0.039 0.000 1.113 198 H CA 2.888 58.930 56.048 -0.009 0.000 1.169 198 H CB -0.091 29.659 29.762 -0.020 0.000 1.349 198 H HN 0.196 nan 8.280 nan 0.000 0.484 199 D N 0.006 120.552 120.400 0.242 0.000 2.117 199 D HA -0.143 4.497 4.640 0.000 0.000 0.197 199 D C 2.479 178.813 176.300 0.057 0.000 0.987 199 D CA 1.335 55.441 54.000 0.177 0.000 0.829 199 D CB -0.551 40.408 40.800 0.266 0.000 0.961 199 D HN 0.574 nan 8.370 nan 0.000 0.460 200 Q N 0.390 120.224 119.800 0.058 0.000 2.084 200 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 200 Q C 2.236 178.228 176.000 -0.012 0.000 0.978 200 Q CA 1.062 56.880 55.803 0.024 0.000 0.844 200 Q CB 0.109 28.864 28.738 0.028 0.000 0.898 200 Q HN 0.072 nan 8.270 nan 0.000 0.426 201 R N 0.441 120.918 120.500 -0.038 0.000 2.091 201 R HA -0.158 4.182 4.340 0.000 0.000 0.238 201 R C 1.980 178.232 176.300 -0.080 0.000 1.136 201 R CA 1.851 57.911 56.100 -0.066 0.000 0.959 201 R CB 0.004 30.246 30.300 -0.097 0.000 0.856 201 R HN 0.268 nan 8.270 nan 0.000 0.437 202 K N -0.346 119.986 120.400 -0.113 0.000 2.103 202 K HA -0.113 4.207 4.320 0.000 0.000 0.204 202 K C 2.251 178.827 176.600 -0.040 0.000 1.052 202 K CA 0.788 57.019 56.287 -0.093 0.000 0.945 202 K CB -0.203 32.222 32.500 -0.126 0.000 0.722 202 K HN 0.131 nan 8.250 nan 0.000 0.443 203 R N 1.090 121.577 120.500 -0.022 0.000 2.091 203 R HA -0.061 4.279 4.340 0.000 0.000 0.238 203 R C 2.256 178.550 176.300 -0.011 0.000 1.136 203 R CA 1.361 57.457 56.100 -0.007 0.000 0.959 203 R CB -0.073 30.230 30.300 0.004 0.000 0.856 203 R HN 0.167 nan 8.270 nan 0.000 0.437 204 M N -0.723 118.868 119.600 -0.016 0.000 2.213 204 M HA -0.089 4.391 4.480 0.000 0.000 0.263 204 M C 2.183 178.472 176.300 -0.017 0.000 1.062 204 M CA 1.689 56.980 55.300 -0.015 0.000 1.105 204 M CB -0.266 32.323 32.600 -0.018 0.000 1.385 204 M HN 0.391 nan 8.290 nan 0.000 0.417 205 G N 0.279 109.065 108.800 -0.024 0.000 2.422 205 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 205 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 205 G C 1.365 176.257 174.900 -0.014 0.000 1.140 205 G CA 0.465 45.552 45.100 -0.022 0.000 0.775 205 G HN 0.347 nan 8.290 nan 0.000 0.545 206 L N 0.617 121.833 121.223 -0.012 0.000 1.994 206 L HA 0.079 4.419 4.340 0.000 0.000 0.208 206 L C 2.710 179.577 176.870 -0.005 0.000 1.071 206 L CA 2.028 56.864 54.840 -0.006 0.000 0.745 206 L CB -0.549 41.508 42.059 -0.003 0.000 0.892 206 L HN 0.129 nan 8.230 nan 0.000 0.431 207 K N -1.052 119.345 120.400 -0.005 0.000 2.057 207 K HA -0.201 4.119 4.320 0.000 0.000 0.207 207 K C 2.129 178.727 176.600 -0.004 0.000 1.049 207 K CA 1.713 57.998 56.287 -0.004 0.000 0.931 207 K CB -0.432 32.066 32.500 -0.003 0.000 0.714 207 K HN 0.353 nan 8.250 nan 0.000 0.440 208 M N 1.409 121.005 119.600 -0.006 0.000 2.080 208 M HA -0.189 4.291 4.480 0.000 0.000 0.260 208 M C 1.893 178.191 176.300 -0.005 0.000 1.068 208 M CA 1.717 57.013 55.300 -0.006 0.000 1.109 208 M CB -0.471 32.123 32.600 -0.009 0.000 1.342 208 M HN 0.186 nan 8.290 nan 0.000 0.405 209 L N -0.050 121.169 121.223 -0.006 0.000 1.994 209 L HA -0.256 4.084 4.340 0.000 0.000 0.208 209 L C 2.551 179.419 176.870 -0.002 0.000 1.071 209 L CA 1.109 55.947 54.840 -0.005 0.000 0.745 209 L CB -0.712 41.344 42.059 -0.005 0.000 0.892 209 L HN 0.334 nan 8.230 nan 0.000 0.431 210 L N -0.653 120.569 121.223 -0.002 0.000 1.989 210 L HA -0.273 4.067 4.340 0.000 0.000 0.211 210 L C 2.543 179.414 176.870 0.002 0.000 1.071 210 L CA 1.111 55.951 54.840 0.000 0.000 0.749 210 L CB -0.529 41.530 42.059 -0.000 0.000 0.890 210 L HN 0.248 nan 8.230 nan 0.000 0.431 211 I N -0.645 119.926 120.570 0.002 0.000 2.361 211 I HA -0.260 3.910 4.170 0.000 0.000 0.251 211 I C 2.787 178.908 176.117 0.007 0.000 1.133 211 I CA 1.310 62.612 61.300 0.004 0.000 1.413 211 I CB -1.091 36.911 38.000 0.003 0.000 1.073 211 I HN 0.243 nan 8.210 nan 0.000 0.424 212 S N 0.560 116.263 115.700 0.004 0.000 2.355 212 S HA -0.105 4.365 4.470 0.000 0.000 0.222 212 S C 2.270 176.874 174.600 0.007 0.000 1.031 212 S CA 1.382 59.585 58.200 0.005 0.000 0.993 212 S CB -0.080 63.120 63.200 -0.000 0.000 0.859 212 S HN 0.469 nan 8.310 nan 0.000 0.453 213 A N 1.690 124.512 122.820 0.004 0.000 1.865 213 A HA -0.050 4.270 4.320 0.000 0.000 0.217 213 A C 2.166 179.758 177.584 0.014 0.000 1.191 213 A CA 1.830 53.870 52.037 0.005 0.000 0.623 213 A CB -1.123 17.878 19.000 0.002 0.000 0.826 213 A HN 0.567 nan 8.150 nan 0.000 0.444 214 L N -0.822 120.409 121.223 0.013 0.000 1.955 214 L HA -0.148 4.192 4.340 0.000 0.000 0.213 214 L C 2.257 179.143 176.870 0.028 0.000 1.072 214 L CA 2.289 57.139 54.840 0.016 0.000 0.755 214 L CB -0.805 41.260 42.059 0.009 0.000 0.888 214 L HN 0.308 nan 8.230 nan 0.000 0.432 215 L N -0.645 120.594 121.223 0.026 0.000 2.079 215 L HA -0.200 4.140 4.340 0.000 0.000 0.210 215 L C 2.373 179.275 176.870 0.054 0.000 1.081 215 L CA 2.420 57.281 54.840 0.036 0.000 0.752 215 L CB -1.127 40.949 42.059 0.028 0.000 0.896 215 L HN 0.433 nan 8.230 nan 0.000 0.433 216 T N -1.387 113.196 114.554 0.048 0.000 2.777 216 T HA -0.113 4.237 4.350 0.000 0.000 0.266 216 T C 1.971 176.736 174.700 0.108 0.000 1.040 216 T CA 1.455 63.592 62.100 0.062 0.000 1.141 216 T CB -0.190 68.694 68.868 0.026 0.000 0.868 216 T HN 0.395 nan 8.240 nan 0.000 0.444 217 S N 1.798 117.555 115.700 0.095 0.000 2.353 217 S HA -0.024 4.446 4.470 0.000 0.000 0.222 217 S C 2.083 176.796 174.600 0.189 0.000 1.035 217 S CA 0.999 59.286 58.200 0.145 0.000 1.025 217 S CB -0.675 62.580 63.200 0.092 0.000 0.902 217 S HN 0.329 nan 8.310 nan 0.000 0.440 218 L N 1.060 122.357 121.223 0.123 0.000 1.990 218 L HA -0.173 4.167 4.340 0.000 0.000 0.213 218 L C 2.330 179.304 176.870 0.174 0.000 1.072 218 L CA 1.344 56.257 54.840 0.121 0.000 0.755 218 L CB -0.656 41.442 42.059 0.065 0.000 0.889 218 L HN 0.289 nan 8.230 nan 0.000 0.432 219 L N -2.006 119.307 121.223 0.151 0.000 2.275 219 L HA -0.227 4.113 4.340 0.000 0.000 0.215 219 L C 2.458 179.437 176.870 0.183 0.000 1.119 219 L CA 0.947 55.875 54.840 0.147 0.000 0.790 219 L CB -0.494 41.635 42.059 0.116 0.000 0.919 219 L HN 0.254 nan 8.230 nan 0.000 0.443 220 Y N -0.569 119.783 120.300 0.088 0.000 2.163 220 Y HA -0.370 4.180 4.550 0.000 0.000 0.288 220 Y C 2.739 178.693 175.900 0.090 0.000 1.136 220 Y CA 1.651 59.791 58.100 0.068 0.000 1.147 220 Y CB -0.208 38.286 38.460 0.057 0.000 0.987 220 Y HN 0.109 nan 8.280 nan 0.000 0.509 221 Y N 0.595 120.866 120.300 -0.050 0.000 2.128 221 Y HA -0.358 4.192 4.550 0.000 0.000 0.284 221 Y C 2.189 178.062 175.900 -0.045 0.000 1.154 221 Y CA 2.242 60.286 58.100 -0.093 0.000 1.149 221 Y CB -0.440 38.015 38.460 -0.008 0.000 0.976 221 Y HN 0.161 nan 8.280 nan 0.000 0.505 222 M N -0.027 119.612 119.600 0.066 0.000 2.159 222 M HA -0.203 4.277 4.480 0.000 0.000 0.263 222 M C 2.334 178.645 176.300 0.018 0.000 1.063 222 M CA 1.668 56.997 55.300 0.048 0.000 1.110 222 M CB -0.353 32.324 32.600 0.129 0.000 1.374 222 M HN 0.064 nan 8.290 nan 0.000 0.411 223 K N 0.756 121.159 120.400 0.004 0.000 2.026 223 K HA -0.131 4.189 4.320 0.000 0.000 0.208 223 K C 2.001 178.628 176.600 0.046 0.000 1.048 223 K CA 1.490 57.822 56.287 0.075 0.000 0.929 223 K CB -0.129 32.379 32.500 0.013 0.000 0.713 223 K HN 0.221 nan 8.250 nan 0.000 0.439 224 R N -0.173 120.190 120.500 -0.228 0.000 2.075 224 R HA -0.138 4.202 4.340 0.000 0.000 0.232 224 R C 2.368 178.560 176.300 -0.180 0.000 1.126 224 R CA 1.623 57.564 56.100 -0.265 0.000 0.963 224 R CB -1.158 28.833 30.300 -0.516 0.000 0.858 224 R HN 0.505 nan 8.270 nan 0.000 0.435 225 H N 1.503 120.331 119.070 -0.402 0.000 2.319 225 H HA -0.077 4.479 4.556 0.000 0.000 0.299 225 H C 1.792 177.030 175.328 -0.151 0.000 1.092 225 H CA 1.884 57.719 56.048 -0.356 0.000 1.302 225 H CB 0.242 29.725 29.762 -0.465 0.000 1.373 225 H HN -0.130 nan 8.280 nan 0.000 0.497 226 K N -0.085 120.251 120.400 -0.106 0.000 2.001 226 K HA -0.145 4.175 4.320 0.000 0.000 0.208 226 K C 2.210 178.688 176.600 -0.203 0.000 1.048 226 K CA 1.375 57.562 56.287 -0.166 0.000 0.932 226 K CB -0.903 31.561 32.500 -0.061 0.000 0.715 226 K HN 0.449 nan 8.250 nan 0.000 0.437 227 W N 2.153 123.362 121.300 -0.152 0.000 2.392 227 W HA -0.153 4.507 4.660 -0.000 0.000 0.279 227 W C 2.427 178.866 176.519 -0.134 0.000 1.225 227 W CA 1.619 58.891 57.345 -0.122 0.000 1.233 227 W CB -0.743 28.658 29.460 -0.099 0.000 1.122 227 W HN 0.207 nan 8.180 nan 0.000 0.561 228 S N -0.093 115.606 115.700 -0.001 0.000 2.400 228 S HA -0.290 4.180 4.470 0.000 0.000 0.234 228 S C 1.772 176.333 174.600 -0.064 0.000 1.049 228 S CA 1.879 60.047 58.200 -0.054 0.000 1.039 228 S CB -1.214 61.905 63.200 -0.135 0.000 0.856 228 S HN 0.116 nan 8.310 nan 0.000 0.465 229 V N 1.844 121.686 119.914 -0.120 0.000 2.392 229 V HA -0.135 3.985 4.120 0.000 0.000 0.249 229 V C 2.501 178.548 176.094 -0.078 0.000 1.059 229 V CA 2.080 64.309 62.300 -0.118 0.000 1.051 229 V CB -0.764 30.959 31.823 -0.167 0.000 0.658 229 V HN 0.532 nan 8.190 nan 0.000 0.455 230 L N -1.398 119.787 121.223 -0.063 0.000 2.249 230 L HA 0.038 4.378 4.340 0.000 0.000 0.207 230 L C 2.576 179.480 176.870 0.057 0.000 1.090 230 L CA 0.634 55.469 54.840 -0.010 0.000 0.802 230 L CB -0.573 41.480 42.059 -0.009 0.000 0.947 230 L HN 0.132 nan 8.230 nan 0.000 0.453 231 K N 0.670 121.123 120.400 0.088 0.000 2.063 231 K HA -0.124 4.196 4.320 0.000 0.000 0.208 231 K C 2.259 178.880 176.600 0.035 0.000 1.048 231 K CA 1.923 58.256 56.287 0.076 0.000 0.928 231 K CB -0.406 32.137 32.500 0.072 0.000 0.713 231 K HN 0.395 nan 8.250 nan 0.000 0.442 232 S N 0.314 116.022 115.700 0.013 0.000 2.548 232 S HA 0.010 4.480 4.470 0.000 0.000 0.215 232 S C 0.956 175.556 174.600 0.000 0.000 0.976 232 S CA -0.385 57.818 58.200 0.003 0.000 0.908 232 S CB 0.029 63.224 63.200 -0.007 0.000 0.781 232 S HN 0.184 nan 8.310 nan 0.000 0.519 233 R N 2.094 122.593 120.500 -0.002 0.000 2.619 233 R HA 0.055 4.395 4.340 0.000 0.000 0.268 233 R C -0.845 175.456 176.300 0.002 0.000 0.990 233 R CA 0.673 56.769 56.100 -0.006 0.000 1.092 233 R CB 0.279 30.573 30.300 -0.010 0.000 0.935 233 R HN 0.327 nan 8.270 nan 0.000 0.415 234 K N 5.214 125.615 120.400 0.001 0.000 2.375 234 K HA 0.420 4.740 4.320 0.000 0.000 0.249 234 K C -0.531 176.074 176.600 0.009 0.000 0.942 234 K CA -0.825 55.466 56.287 0.007 0.000 0.806 234 K CB 2.140 34.644 32.500 0.006 0.000 1.227 234 K HN 0.604 nan 8.250 nan 0.000 0.430 235 M N -0.588 119.022 119.600 0.016 0.000 2.667 235 M HA 0.881 5.361 4.480 0.000 0.000 0.286 235 M C -1.671 174.651 176.300 0.037 0.000 1.270 235 M CA -0.975 54.339 55.300 0.024 0.000 0.826 235 M CB 2.466 35.080 32.600 0.024 0.000 1.743 235 M HN 0.632 nan 8.290 nan 0.000 0.460 236 A N 1.028 123.881 122.820 0.055 0.000 2.574 236 A HA 0.664 4.984 4.320 0.000 0.000 0.297 236 A C -2.477 175.190 177.584 0.140 0.000 1.062 236 A CA -0.506 51.577 52.037 0.078 0.000 0.686 236 A CB 1.534 20.562 19.000 0.045 0.000 1.285 236 A HN 0.865 nan 8.150 nan 0.000 0.403 237 Y N 2.199 122.498 120.300 -0.002 0.000 2.385 237 Y HA 0.556 5.106 4.550 0.000 0.000 0.341 237 Y C 0.219 176.118 175.900 -0.002 0.000 0.965 237 Y CA -0.915 57.183 58.100 -0.002 0.000 1.180 237 Y CB 0.826 39.285 38.460 -0.001 0.000 1.139 237 Y HN 0.580 nan 8.280 nan 0.000 0.502 238 R N 7.773 128.127 120.500 -0.243 0.000 2.860 238 R HA 0.269 4.609 4.340 0.000 0.000 0.282 238 R C -2.469 173.599 176.300 -0.387 0.000 1.408 238 R CA -1.517 54.411 56.100 -0.286 0.000 1.636 238 R CB 0.319 30.549 30.300 -0.117 0.000 1.187 238 R HN 0.581 nan 8.270 nan 0.000 0.611 239 P HA 0.211 nan 4.420 nan 0.000 0.272 239 P C -2.246 174.922 177.300 -0.220 0.000 1.230 239 P CA -1.112 61.725 63.100 -0.439 0.000 0.788 239 P CB 0.839 32.217 31.700 -0.537 0.000 0.949 240 P HA 0.011 nan 4.420 nan 0.000 0.239 240 P C 0.094 177.351 177.300 -0.071 0.000 1.184 240 P CA 0.178 63.230 63.100 -0.081 0.000 0.760 240 P CB 0.034 31.704 31.700 -0.050 0.000 0.884 241 K N 0.000 120.347 120.400 -0.088 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 241 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543