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 2jaq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIFGTVG AGKSTISAEI SKKLGYEIFK EPVEENPYFE QYYKDLKKTV DATA SEQUENCE FKMQIYMLTA RSKQLKXXXX XXNIIFDRTL LEDPIFMKVN YDLNNVDQTD DATA SEQUENCE YNTYIDFYNN VVLENXXXXX XKLSFDIVIY LRVSTKTAIS RIKKRGRSEE DATA SEQUENCE LLIGEEYWET LNKNYEEFYK QNVYDFPFFV VDAELDVKTQ IELIMNKLNS DATA SEQUENCE I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.725 32.600 0.208 0.000 1.302 2 K N 6.196 126.718 120.400 0.203 0.000 2.316 2 K HA 0.583 4.898 4.320 -0.008 0.000 0.267 2 K C -1.187 175.686 176.600 0.454 0.000 1.025 2 K CA -0.229 56.275 56.287 0.362 0.000 0.896 2 K CB 1.046 33.816 32.500 0.451 0.000 1.124 2 K HN 0.705 nan 8.250 nan 0.000 0.451 3 I N 2.258 123.083 120.570 0.424 0.000 2.330 3 I HA 0.255 4.420 4.170 -0.008 0.000 0.289 3 I C 0.082 176.404 176.117 0.342 0.000 1.001 3 I CA -0.738 60.764 61.300 0.336 0.000 1.193 3 I CB 1.707 39.866 38.000 0.264 0.000 1.345 3 I HN 0.478 nan 8.210 nan 0.000 0.461 4 A N 8.005 130.908 122.820 0.138 0.000 2.290 4 A HA 0.738 5.053 4.320 -0.008 0.000 0.310 4 A C -0.388 177.219 177.584 0.038 0.000 1.202 4 A CA -0.449 51.523 52.037 -0.108 0.000 0.837 4 A CB 0.435 18.896 19.000 -0.898 0.000 1.139 4 A HN 0.556 nan 8.150 nan 0.000 0.509 5 I N 2.790 123.426 120.570 0.111 0.000 2.330 5 I HA 0.350 4.515 4.170 -0.008 0.000 0.289 5 I C -0.777 175.463 176.117 0.206 0.000 1.001 5 I CA -0.212 61.186 61.300 0.163 0.000 1.193 5 I CB 0.546 38.630 38.000 0.139 0.000 1.345 5 I HN 0.671 nan 8.210 nan 0.000 0.461 6 F N 5.105 125.115 119.950 0.100 0.000 2.529 6 F HA 0.830 5.352 4.527 -0.007 0.000 0.320 6 F C 0.012 175.947 175.800 0.225 0.000 1.118 6 F CA 0.074 58.168 58.000 0.157 0.000 0.915 6 F CB 1.998 41.092 39.000 0.157 0.000 1.161 6 F HN 0.605 nan 8.300 nan 0.000 0.445 7 G N 2.738 111.395 108.800 -0.238 0.000 2.340 7 G HA2 0.308 4.263 3.960 -0.008 0.000 0.300 7 G HA3 0.308 4.263 3.960 -0.008 0.000 0.300 7 G C -1.317 172.977 174.900 -1.009 0.000 1.488 7 G CA -0.546 44.292 45.100 -0.436 0.000 0.878 7 G HN 0.744 nan 8.290 nan 0.000 0.618 8 T N -0.906 112.938 114.554 -1.184 0.000 2.701 8 T HA 0.392 4.737 4.350 -0.008 0.000 0.303 8 T C 0.970 175.497 174.700 -0.289 0.000 1.030 8 T CA -0.013 61.557 62.100 -0.884 0.000 1.010 8 T CB 0.492 69.039 68.868 -0.535 0.000 1.007 8 T HN 0.962 nan 8.240 nan 0.000 0.532 9 V N 2.579 122.457 119.914 -0.059 0.000 2.493 9 V HA 0.390 4.505 4.120 -0.008 0.000 0.292 9 V C 1.675 177.629 176.094 -0.234 0.000 1.016 9 V CA 1.058 63.329 62.300 -0.050 0.000 1.097 9 V CB -0.056 31.798 31.823 0.052 0.000 0.947 9 V HN 1.264 nan 8.190 nan 0.000 0.479 10 G N 4.093 112.783 108.800 -0.184 0.000 2.157 10 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.239 10 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.239 10 G C 0.893 175.701 174.900 -0.154 0.000 0.982 10 G CA 0.295 45.278 45.100 -0.195 0.000 0.650 10 G HN 1.299 nan 8.290 nan 0.000 0.527 11 A N -0.088 122.645 122.820 -0.144 0.000 2.015 11 A HA 0.481 4.796 4.320 -0.008 0.000 0.219 11 A C 2.672 180.205 177.584 -0.085 0.000 1.163 11 A CA 2.322 54.284 52.037 -0.125 0.000 0.646 11 A CB -0.469 18.448 19.000 -0.138 0.000 0.806 11 A HN 2.531 nan 8.150 nan 0.000 0.448 12 G N -1.084 107.674 108.800 -0.068 0.000 2.141 12 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.195 12 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.195 12 G C 0.690 175.579 174.900 -0.018 0.000 1.012 12 G CA 0.570 45.644 45.100 -0.043 0.000 0.696 12 G HN 0.480 nan 8.290 nan 0.000 0.508 13 K N 0.627 121.020 120.400 -0.011 0.000 2.063 13 K HA -0.117 4.198 4.320 -0.008 0.000 0.208 13 K C 2.887 179.503 176.600 0.026 0.000 1.048 13 K CA 1.976 58.275 56.287 0.020 0.000 0.928 13 K CB -0.222 32.294 32.500 0.026 0.000 0.713 13 K HN 0.655 nan 8.250 nan 0.000 0.442 14 S N 0.213 115.922 115.700 0.014 0.000 2.414 14 S HA -0.085 4.381 4.470 -0.008 0.000 0.227 14 S C 2.037 176.643 174.600 0.010 0.000 1.022 14 S CA 1.370 59.580 58.200 0.016 0.000 0.958 14 S CB -0.399 62.806 63.200 0.008 0.000 0.797 14 S HN 0.140 nan 8.310 nan 0.000 0.493 15 T N 3.386 117.941 114.554 0.002 0.000 2.674 15 T HA 0.022 4.368 4.350 -0.008 0.000 0.265 15 T C 1.753 176.457 174.700 0.006 0.000 1.039 15 T CA 1.460 63.559 62.100 -0.001 0.000 1.150 15 T CB -0.382 68.480 68.868 -0.010 0.000 0.864 15 T HN 0.271 nan 8.240 nan 0.000 0.427 16 I N 1.815 122.392 120.570 0.012 0.000 2.163 16 I HA -0.143 4.022 4.170 -0.008 0.000 0.243 16 I C 2.670 178.806 176.117 0.032 0.000 1.085 16 I CA 1.242 62.557 61.300 0.024 0.000 1.347 16 I CB -1.607 36.415 38.000 0.035 0.000 1.044 16 I HN 0.187 nan 8.210 nan 0.000 0.408 17 S N 1.196 116.920 115.700 0.040 0.000 2.359 17 S HA -0.239 4.226 4.470 -0.008 0.000 0.223 17 S C 2.249 176.864 174.600 0.024 0.000 1.039 17 S CA 1.687 59.914 58.200 0.045 0.000 1.042 17 S CB -0.540 62.692 63.200 0.052 0.000 0.915 17 S HN 0.581 nan 8.310 nan 0.000 0.439 18 A N 1.834 124.662 122.820 0.013 0.000 1.883 18 A HA -0.162 4.153 4.320 -0.008 0.000 0.217 18 A C 2.096 179.677 177.584 -0.005 0.000 1.186 18 A CA 1.494 53.532 52.037 0.002 0.000 0.624 18 A CB -0.550 18.449 19.000 -0.001 0.000 0.822 18 A HN 0.371 nan 8.150 nan 0.000 0.444 19 E N 0.012 120.210 120.200 -0.003 0.000 2.110 19 E HA -0.154 4.191 4.350 -0.008 0.000 0.193 19 E C 1.969 178.558 176.600 -0.019 0.000 0.988 19 E CA 1.187 57.582 56.400 -0.009 0.000 0.804 19 E CB -0.443 29.256 29.700 -0.002 0.000 0.745 19 E HN 0.765 nan 8.360 nan 0.000 0.458 20 I N 0.616 121.178 120.570 -0.013 0.000 2.315 20 I HA -0.211 3.954 4.170 -0.008 0.000 0.248 20 I C 2.635 178.703 176.117 -0.081 0.000 1.117 20 I CA 0.816 62.094 61.300 -0.038 0.000 1.404 20 I CB -0.301 37.697 38.000 -0.003 0.000 1.071 20 I HN 0.019 nan 8.210 nan 0.000 0.419 21 S N 1.125 116.800 115.700 -0.041 0.000 2.359 21 S HA -0.225 4.240 4.470 -0.008 0.000 0.224 21 S C 2.069 176.633 174.600 -0.061 0.000 1.035 21 S CA 1.561 59.737 58.200 -0.040 0.000 1.018 21 S CB -0.123 63.074 63.200 -0.005 0.000 0.876 21 S HN 0.319 nan 8.310 nan 0.000 0.448 22 K N 0.349 120.722 120.400 -0.046 0.000 2.074 22 K HA -0.118 4.198 4.320 -0.008 0.000 0.209 22 K C 2.324 178.886 176.600 -0.062 0.000 1.048 22 K CA 1.628 57.889 56.287 -0.043 0.000 0.926 22 K CB -0.134 32.347 32.500 -0.031 0.000 0.713 22 K HN 0.323 nan 8.250 nan 0.000 0.444 23 K N 0.140 120.489 120.400 -0.084 0.000 2.186 23 K HA 0.053 4.368 4.320 -0.008 0.000 0.202 23 K C 1.744 178.251 176.600 -0.154 0.000 1.052 23 K CA 0.638 56.867 56.287 -0.098 0.000 0.965 23 K CB 0.312 32.761 32.500 -0.085 0.000 0.746 23 K HN 0.040 nan 8.250 nan 0.000 0.457 24 L N -1.508 119.561 121.223 -0.258 0.000 2.609 24 L HA 0.232 4.567 4.340 -0.008 0.000 0.230 24 L C 0.970 177.648 176.870 -0.320 0.000 1.087 24 L CA 0.276 54.843 54.840 -0.457 0.000 0.874 24 L CB 0.666 42.108 42.059 -1.029 0.000 1.114 24 L HN 0.359 nan 8.230 nan 0.000 0.488 25 G N -0.620 108.087 108.800 -0.155 0.000 2.143 25 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.248 25 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.248 25 G C -0.093 174.896 174.900 0.149 0.000 0.991 25 G CA -0.299 44.801 45.100 0.000 0.000 0.689 25 G HN 0.103 nan 8.290 nan 0.000 0.522 26 Y N 0.676 120.955 120.300 -0.034 0.000 2.301 26 Y HA 0.470 5.015 4.550 -0.008 0.000 0.328 26 Y C 0.973 176.823 175.900 -0.083 0.000 1.242 26 Y CA -1.649 56.419 58.100 -0.053 0.000 1.323 26 Y CB 0.564 38.998 38.460 -0.043 0.000 1.266 26 Y HN 0.504 nan 8.280 nan 0.000 0.527 27 E N 2.241 122.456 120.200 0.027 0.000 2.392 27 E HA 0.246 4.591 4.350 -0.008 0.000 0.264 27 E C -1.217 175.300 176.600 -0.139 0.000 1.024 27 E CA -0.143 56.190 56.400 -0.113 0.000 0.903 27 E CB 0.296 29.853 29.700 -0.238 0.000 0.963 27 E HN 0.514 nan 8.360 nan 0.000 0.432 28 I N 4.682 125.164 120.570 -0.147 0.000 2.321 28 I HA 0.182 4.347 4.170 -0.008 0.000 0.291 28 I C -0.446 175.571 176.117 -0.166 0.000 0.998 28 I CA -0.689 60.548 61.300 -0.105 0.000 1.227 28 I CB 0.770 38.754 38.000 -0.027 0.000 1.368 28 I HN 0.563 nan 8.210 nan 0.000 0.466 29 F N 6.863 126.741 119.950 -0.121 0.000 2.439 29 F HA 0.263 4.785 4.527 -0.008 0.000 0.356 29 F C 0.706 176.524 175.800 0.030 0.000 1.161 29 F CA -0.007 57.959 58.000 -0.056 0.000 1.151 29 F CB 0.275 39.224 39.000 -0.086 0.000 1.222 29 F HN 0.359 nan 8.300 nan 0.000 0.558 30 K N 2.577 123.111 120.400 0.223 0.000 2.208 30 K HA 0.326 4.641 4.320 -0.008 0.000 0.247 30 K C -0.862 175.823 176.600 0.143 0.000 0.953 30 K CA -1.009 55.364 56.287 0.144 0.000 0.837 30 K CB 1.998 34.538 32.500 0.066 0.000 1.131 30 K HN 0.291 nan 8.250 nan 0.000 0.431 31 E N 2.845 123.098 120.200 0.089 0.000 2.183 31 E HA 0.269 4.614 4.350 -0.008 0.000 0.250 31 E C -2.551 174.059 176.600 0.016 0.000 0.901 31 E CA -2.196 54.239 56.400 0.058 0.000 0.741 31 E CB 0.886 30.609 29.700 0.038 0.000 1.182 31 E HN 0.157 nan 8.360 nan 0.000 0.425 32 P HA -0.011 nan 4.420 nan 0.000 0.267 32 P C 0.732 177.990 177.300 -0.069 0.000 1.209 32 P CA -0.160 62.927 63.100 -0.022 0.000 0.763 32 P CB 1.241 32.940 31.700 -0.001 0.000 0.816 33 V N 2.921 122.734 119.914 -0.170 0.000 2.626 33 V HA -0.209 3.906 4.120 -0.008 0.000 0.252 33 V C 1.659 177.597 176.094 -0.259 0.000 1.067 33 V CA 1.878 63.952 62.300 -0.376 0.000 1.081 33 V CB -0.712 30.694 31.823 -0.696 0.000 0.686 33 V HN 0.533 nan 8.190 nan 0.000 0.468 34 E N -0.229 119.902 120.200 -0.115 0.000 2.274 34 E HA -0.127 4.218 4.350 -0.008 0.000 0.194 34 E C 1.926 178.522 176.600 -0.008 0.000 0.996 34 E CA 0.682 57.064 56.400 -0.030 0.000 0.840 34 E CB -0.039 29.656 29.700 -0.008 0.000 0.772 34 E HN 0.655 nan 8.360 nan 0.000 0.491 35 E N 0.243 120.439 120.200 -0.006 0.000 2.479 35 E HA 0.024 4.369 4.350 -0.008 0.000 0.193 35 E C 0.134 176.751 176.600 0.029 0.000 1.049 35 E CA -0.213 56.201 56.400 0.024 0.000 0.870 35 E CB 0.183 29.913 29.700 0.051 0.000 0.944 35 E HN 0.019 nan 8.360 nan 0.000 0.492 36 N N 2.154 120.847 118.700 -0.012 0.000 2.402 36 N HA 0.025 4.760 4.740 -0.008 0.000 0.252 36 N C -1.669 173.714 175.510 -0.212 0.000 1.118 36 N CA -1.808 51.170 53.050 -0.119 0.000 0.945 36 N CB 1.052 39.510 38.487 -0.047 0.000 1.147 36 N HN -0.072 nan 8.380 nan 0.000 0.495 37 P HA -0.077 nan 4.420 nan 0.000 0.230 37 P C 0.365 177.387 177.300 -0.463 0.000 1.158 37 P CA 1.068 63.903 63.100 -0.443 0.000 0.769 37 P CB 0.082 31.424 31.700 -0.596 0.000 0.807 38 Y N -2.926 117.235 120.300 -0.230 0.000 2.497 38 Y HA 0.111 4.655 4.550 -0.010 0.000 0.265 38 Y C 2.272 178.168 175.900 -0.006 0.000 1.111 38 Y CA -0.319 57.702 58.100 -0.131 0.000 1.288 38 Y CB -0.513 37.820 38.460 -0.212 0.000 1.082 38 Y HN -0.195 nan 8.280 nan 0.000 0.536 39 F N 1.749 121.694 119.950 -0.008 0.000 2.126 39 F HA -0.242 4.282 4.527 -0.005 0.000 0.299 39 F C 2.360 178.240 175.800 0.132 0.000 1.096 39 F CA 1.944 59.975 58.000 0.052 0.000 1.255 39 F CB -0.310 38.713 39.000 0.039 0.000 0.997 39 F HN 0.087 nan 8.300 nan 0.000 0.479 40 E N -0.722 119.540 120.200 0.103 0.000 2.130 40 E HA -0.255 4.090 4.350 -0.008 0.000 0.196 40 E C 1.681 178.272 176.600 -0.016 0.000 0.998 40 E CA 1.575 57.989 56.400 0.023 0.000 0.806 40 E CB 0.003 29.735 29.700 0.053 0.000 0.738 40 E HN 0.451 nan 8.360 nan 0.000 0.459 41 Q N -1.347 118.466 119.800 0.021 0.000 2.317 41 Q HA -0.033 4.302 4.340 -0.008 0.000 0.220 41 Q C 1.412 177.420 176.000 0.014 0.000 0.873 41 Q CA 0.041 55.856 55.803 0.021 0.000 0.936 41 Q CB -0.059 28.708 28.738 0.049 0.000 1.105 41 Q HN 0.371 nan 8.270 nan 0.000 0.520 42 Y N 1.032 121.235 120.300 -0.161 0.000 2.040 42 Y HA -0.318 4.228 4.550 -0.007 0.000 0.275 42 Y C 1.533 177.225 175.900 -0.347 0.000 1.171 42 Y CA 1.805 59.737 58.100 -0.280 0.000 1.123 42 Y CB -0.577 37.633 38.460 -0.416 0.000 0.963 42 Y HN 0.060 nan 8.280 nan 0.000 0.493 43 Y N 0.158 120.247 120.300 -0.352 0.000 2.516 43 Y HA -0.076 4.468 4.550 -0.009 0.000 0.291 43 Y C 2.280 177.981 175.900 -0.332 0.000 1.131 43 Y CA 0.912 58.722 58.100 -0.483 0.000 1.281 43 Y CB -0.105 38.116 38.460 -0.398 0.000 1.013 43 Y HN 0.084 nan 8.280 nan 0.000 0.554 44 K N -0.362 119.981 120.400 -0.096 0.000 2.057 44 K HA -0.156 4.160 4.320 -0.008 0.000 0.207 44 K C 0.021 176.560 176.600 -0.101 0.000 1.049 44 K CA 1.525 57.764 56.287 -0.080 0.000 0.931 44 K CB 0.027 32.497 32.500 -0.050 0.000 0.714 44 K HN 0.057 nan 8.250 nan 0.000 0.440 45 D N -0.523 119.801 120.400 -0.127 0.000 2.323 45 D HA 0.154 4.789 4.640 -0.008 0.000 0.242 45 D C 0.497 176.699 176.300 -0.164 0.000 1.347 45 D CA -0.182 53.745 54.000 -0.121 0.000 0.988 45 D CB 0.701 41.460 40.800 -0.068 0.000 1.314 45 D HN -0.141 nan 8.370 nan 0.000 0.564 46 L N 2.481 123.567 121.223 -0.228 0.000 2.017 46 L HA -0.125 4.211 4.340 -0.008 0.000 0.208 46 L C 2.280 179.087 176.870 -0.106 0.000 1.073 46 L CA 1.021 55.702 54.840 -0.265 0.000 0.745 46 L CB -0.180 41.705 42.059 -0.290 0.000 0.894 46 L HN 0.305 nan 8.230 nan 0.000 0.432 47 K N 0.038 120.397 120.400 -0.069 0.000 2.089 47 K HA -0.279 4.036 4.320 -0.008 0.000 0.210 47 K C 2.212 178.807 176.600 -0.009 0.000 1.048 47 K CA 1.725 57.997 56.287 -0.024 0.000 0.926 47 K CB -0.177 32.307 32.500 -0.027 0.000 0.714 47 K HN 0.192 nan 8.250 nan 0.000 0.448 48 K N -0.028 120.360 120.400 -0.021 0.000 2.116 48 K HA -0.049 4.267 4.320 -0.008 0.000 0.203 48 K C 1.496 178.107 176.600 0.019 0.000 1.052 48 K CA 1.423 57.709 56.287 -0.003 0.000 0.952 48 K CB 0.308 32.804 32.500 -0.007 0.000 0.729 48 K HN 0.133 nan 8.250 nan 0.000 0.446 49 T N -0.034 114.531 114.554 0.018 0.000 3.040 49 T HA 0.024 4.369 4.350 -0.008 0.000 0.252 49 T C 1.840 176.602 174.700 0.104 0.000 1.064 49 T CA 0.189 62.324 62.100 0.059 0.000 1.110 49 T CB 0.192 69.128 68.868 0.114 0.000 0.921 49 T HN -0.101 nan 8.240 nan 0.000 0.480 50 V N 1.844 121.842 119.914 0.141 0.000 2.231 50 V HA -0.231 3.884 4.120 -0.008 0.000 0.250 50 V C 1.989 178.149 176.094 0.110 0.000 1.058 50 V CA 2.078 64.510 62.300 0.219 0.000 1.022 50 V CB -0.821 31.101 31.823 0.164 0.000 0.640 50 V HN 0.437 nan 8.190 nan 0.000 0.445 51 F N 0.878 120.816 119.950 -0.021 0.000 2.043 51 F HA -0.283 4.240 4.527 -0.006 0.000 0.297 51 F C 2.520 178.261 175.800 -0.097 0.000 1.121 51 F CA 2.378 60.351 58.000 -0.045 0.000 1.199 51 F CB -0.293 38.689 39.000 -0.030 0.000 0.968 51 F HN 0.006 nan 8.300 nan 0.000 0.478 52 K N -0.550 119.895 120.400 0.074 0.000 2.044 52 K HA -0.278 4.037 4.320 -0.008 0.000 0.210 52 K C 1.999 178.282 176.600 -0.529 0.000 1.049 52 K CA 2.096 58.244 56.287 -0.233 0.000 0.927 52 K CB -0.425 31.842 32.500 -0.388 0.000 0.713 52 K HN 0.322 nan 8.250 nan 0.000 0.443 53 M N 1.123 120.421 119.600 -0.503 0.000 2.086 53 M HA -0.185 4.291 4.480 -0.008 0.000 0.261 53 M C 1.788 177.990 176.300 -0.164 0.000 1.067 53 M CA 1.732 56.782 55.300 -0.416 0.000 1.116 53 M CB -0.066 32.255 32.600 -0.466 0.000 1.348 53 M HN -0.011 nan 8.290 nan 0.000 0.407 54 Q N -0.326 119.379 119.800 -0.157 0.000 2.230 54 Q HA -0.019 4.316 4.340 -0.008 0.000 0.202 54 Q C 2.183 178.219 176.000 0.061 0.000 0.963 54 Q CA 1.270 57.031 55.803 -0.070 0.000 0.866 54 Q CB -0.455 28.167 28.738 -0.194 0.000 0.931 54 Q HN 0.524 nan 8.270 nan 0.000 0.452 55 I N -0.261 120.262 120.570 -0.077 0.000 2.286 55 I HA -0.242 3.923 4.170 -0.008 0.000 0.245 55 I C 2.202 178.367 176.117 0.079 0.000 1.104 55 I CA 0.868 62.148 61.300 -0.034 0.000 1.397 55 I CB -0.598 37.242 38.000 -0.266 0.000 1.072 55 I HN 0.145 nan 8.210 nan 0.000 0.417 56 Y N 0.465 120.755 120.300 -0.017 0.000 2.151 56 Y HA -0.343 4.203 4.550 -0.007 0.000 0.284 56 Y C 2.459 178.393 175.900 0.056 0.000 1.166 56 Y CA 1.842 59.989 58.100 0.079 0.000 1.163 56 Y CB -0.143 38.439 38.460 0.203 0.000 0.974 56 Y HN 0.043 nan 8.280 nan 0.000 0.511 57 M N -0.002 119.626 119.600 0.047 0.000 2.080 57 M HA -0.228 4.248 4.480 -0.008 0.000 0.260 57 M C 2.299 178.556 176.300 -0.072 0.000 1.068 57 M CA 1.562 56.835 55.300 -0.045 0.000 1.109 57 M CB -1.476 31.119 32.600 -0.009 0.000 1.342 57 M HN 0.403 nan 8.290 nan 0.000 0.405 58 L N -0.631 120.609 121.223 0.027 0.000 2.012 58 L HA -0.249 4.087 4.340 -0.008 0.000 0.210 58 L C 2.467 179.321 176.870 -0.027 0.000 1.073 58 L CA 1.591 56.458 54.840 0.045 0.000 0.748 58 L CB -1.334 40.815 42.059 0.149 0.000 0.891 58 L HN 0.332 nan 8.230 nan 0.000 0.431 59 T N 0.074 114.599 114.554 -0.047 0.000 2.622 59 T HA -0.238 4.108 4.350 -0.008 0.000 0.266 59 T C 2.028 176.634 174.700 -0.157 0.000 1.047 59 T CA 1.531 63.580 62.100 -0.085 0.000 1.159 59 T CB -0.415 68.400 68.868 -0.089 0.000 0.863 59 T HN 0.464 nan 8.240 nan 0.000 0.422 60 A N 1.540 124.175 122.820 -0.308 0.000 1.883 60 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 60 A C 2.316 179.819 177.584 -0.135 0.000 1.186 60 A CA 2.137 54.006 52.037 -0.280 0.000 0.624 60 A CB -0.627 18.096 19.000 -0.461 0.000 0.822 60 A HN 0.318 nan 8.150 nan 0.000 0.444 61 R N 0.116 120.545 120.500 -0.118 0.000 2.120 61 R HA -0.045 4.290 4.340 -0.008 0.000 0.234 61 R C 2.338 178.584 176.300 -0.090 0.000 1.123 61 R CA 1.801 57.853 56.100 -0.080 0.000 0.975 61 R CB -0.489 29.778 30.300 -0.055 0.000 0.866 61 R HN 0.510 nan 8.270 nan 0.000 0.446 62 S N 0.215 115.865 115.700 -0.084 0.000 2.368 62 S HA -0.064 4.401 4.470 -0.008 0.000 0.224 62 S C 1.528 176.088 174.600 -0.066 0.000 1.029 62 S CA 1.179 59.329 58.200 -0.082 0.000 0.988 62 S CB -0.068 63.085 63.200 -0.078 0.000 0.838 62 S HN 0.355 nan 8.310 nan 0.000 0.462 63 K N 1.245 121.614 120.400 -0.051 0.000 2.147 63 K HA -0.050 4.265 4.320 -0.008 0.000 0.205 63 K C 2.205 178.811 176.600 0.011 0.000 1.049 63 K CA 0.945 57.222 56.287 -0.017 0.000 0.936 63 K CB -0.168 32.326 32.500 -0.010 0.000 0.722 63 K HN 0.430 nan 8.250 nan 0.000 0.446 64 Q N 0.539 120.334 119.800 -0.008 0.000 2.291 64 Q HA -0.036 4.299 4.340 -0.008 0.000 0.205 64 Q C 2.063 177.965 176.000 -0.163 0.000 0.970 64 Q CA 0.717 56.523 55.803 0.005 0.000 0.876 64 Q CB 0.051 28.753 28.738 -0.060 0.000 0.935 64 Q HN 0.361 nan 8.270 nan 0.000 0.455 65 L N 1.215 122.353 121.223 -0.141 0.000 2.131 65 L HA -0.055 4.280 4.340 -0.008 0.000 0.206 65 L C 1.434 178.287 176.870 -0.029 0.000 1.087 65 L CA 0.489 55.255 54.840 -0.123 0.000 0.767 65 L CB -0.572 41.413 42.059 -0.124 0.000 0.917 65 L HN 0.227 nan 8.230 nan 0.000 0.441 74 I N 1.374 121.734 120.570 -0.351 0.000 2.752 74 I HA 0.514 4.679 4.170 -0.008 0.000 0.295 74 I C -0.505 175.543 176.117 -0.116 0.000 1.219 74 I CA -0.761 60.385 61.300 -0.257 0.000 1.030 74 I CB 2.641 40.433 38.000 -0.347 0.000 1.259 74 I HN 0.109 nan 8.210 nan 0.000 0.423 75 I N 4.521 125.040 120.570 -0.085 0.000 2.339 75 I HA 0.321 4.486 4.170 -0.008 0.000 0.290 75 I C -0.900 175.186 176.117 -0.051 0.000 0.994 75 I CA -0.321 60.998 61.300 0.032 0.000 1.191 75 I CB 0.998 39.063 38.000 0.108 0.000 1.343 75 I HN 0.283 nan 8.210 nan 0.000 0.458 76 F N 4.207 124.284 119.950 0.211 0.000 2.371 76 F HA 0.183 4.705 4.527 -0.008 0.000 0.363 76 F C 0.665 176.529 175.800 0.106 0.000 1.122 76 F CA -0.575 57.539 58.000 0.191 0.000 1.129 76 F CB 0.524 39.603 39.000 0.132 0.000 1.173 76 F HN 0.403 nan 8.300 nan 0.000 0.489 77 D N 5.611 126.167 120.400 0.260 0.000 2.453 77 D HA 0.209 4.845 4.640 -0.008 0.000 0.223 77 D C 0.220 176.605 176.300 0.142 0.000 1.183 77 D CA 0.004 54.101 54.000 0.161 0.000 0.933 77 D CB 0.023 40.893 40.800 0.116 0.000 1.038 77 D HN 0.622 nan 8.370 nan 0.000 0.513 78 R N 1.226 121.798 120.500 0.119 0.000 0.993 78 R HA -0.170 4.165 4.340 -0.008 0.000 0.431 78 R C -1.135 175.209 176.300 0.073 0.000 1.365 78 R CA 0.936 57.083 56.100 0.078 0.000 1.251 78 R CB -1.377 28.956 30.300 0.056 0.000 3.538 78 R HN 0.490 nan 8.270 nan 0.000 0.512 79 T N 1.238 115.794 114.554 0.003 0.000 2.927 79 T HA 0.529 4.875 4.350 -0.008 0.000 0.286 79 T C 0.708 175.400 174.700 -0.013 0.000 1.040 79 T CA -0.630 61.443 62.100 -0.044 0.000 1.010 79 T CB 1.262 70.025 68.868 -0.176 0.000 1.177 79 T HN 0.478 nan 8.240 nan 0.000 0.546 80 L N 0.414 121.644 121.223 0.011 0.000 2.291 80 L HA 0.268 4.603 4.340 -0.008 0.000 0.214 80 L C 2.128 179.050 176.870 0.086 0.000 1.120 80 L CA 1.154 56.024 54.840 0.051 0.000 0.799 80 L CB -1.350 40.743 42.059 0.056 0.000 0.925 80 L HN 0.763 nan 8.230 nan 0.000 0.446 81 L N -1.133 120.129 121.223 0.065 0.000 2.191 81 L HA -0.197 4.138 4.340 -0.008 0.000 0.212 81 L C 2.159 178.883 176.870 -0.245 0.000 1.103 81 L CA 1.163 56.019 54.840 0.028 0.000 0.769 81 L CB -0.450 41.614 42.059 0.009 0.000 0.908 81 L HN 0.326 nan 8.230 nan 0.000 0.438 82 E N -0.469 119.598 120.200 -0.222 0.000 2.250 82 E HA -0.121 4.224 4.350 -0.008 0.000 0.192 82 E C 1.559 178.103 176.600 -0.093 0.000 0.986 82 E CA 0.291 56.494 56.400 -0.329 0.000 0.849 82 E CB 0.133 29.713 29.700 -0.200 0.000 0.797 82 E HN 0.418 nan 8.360 nan 0.000 0.482 83 D N 1.003 121.386 120.400 -0.028 0.000 2.116 83 D HA -0.136 4.499 4.640 -0.008 0.000 0.193 83 D C -0.877 175.474 176.300 0.085 0.000 0.998 83 D CA 1.222 55.252 54.000 0.050 0.000 0.836 83 D CB -1.509 39.310 40.800 0.032 0.000 0.951 83 D HN 0.202 nan 8.370 nan 0.000 0.449 84 P HA -0.056 nan 4.420 nan 0.000 0.221 84 P C 1.684 178.986 177.300 0.003 0.000 1.145 84 P CA 0.628 63.714 63.100 -0.022 0.000 0.795 84 P CB -0.096 31.446 31.700 -0.263 0.000 0.775 85 I N -2.214 118.306 120.570 -0.084 0.000 2.226 85 I HA -0.253 3.912 4.170 -0.008 0.000 0.245 85 I C 1.909 177.948 176.117 -0.130 0.000 1.100 85 I CA 1.536 62.723 61.300 -0.189 0.000 1.374 85 I CB -0.652 37.003 38.000 -0.576 0.000 1.057 85 I HN -0.113 nan 8.210 nan 0.000 0.413 86 F N -0.192 119.717 119.950 -0.068 0.000 2.234 86 F HA -0.209 4.312 4.527 -0.009 0.000 0.299 86 F C 2.457 178.261 175.800 0.007 0.000 1.087 86 F CA 1.217 59.231 58.000 0.022 0.000 1.340 86 F CB -0.466 38.588 39.000 0.091 0.000 1.031 86 F HN 0.054 nan 8.300 nan 0.000 0.500 87 M N 0.673 120.322 119.600 0.081 0.000 2.156 87 M HA -0.120 4.355 4.480 -0.008 0.000 0.264 87 M C 2.157 178.549 176.300 0.154 0.000 1.067 87 M CA 1.603 56.884 55.300 -0.031 0.000 1.131 87 M CB -0.377 31.908 32.600 -0.526 0.000 1.368 87 M HN -0.088 nan 8.290 nan 0.000 0.416 88 K N -0.393 120.122 120.400 0.192 0.000 2.063 88 K HA -0.075 4.240 4.320 -0.008 0.000 0.208 88 K C 1.548 178.165 176.600 0.028 0.000 1.048 88 K CA 1.985 58.360 56.287 0.147 0.000 0.928 88 K CB -0.867 31.730 32.500 0.163 0.000 0.713 88 K HN 0.276 nan 8.250 nan 0.000 0.442 89 V N 1.807 121.706 119.914 -0.024 0.000 2.343 89 V HA -0.233 3.882 4.120 -0.008 0.000 0.247 89 V C 2.047 178.117 176.094 -0.040 0.000 1.051 89 V CA 2.063 64.304 62.300 -0.098 0.000 1.036 89 V CB -0.621 31.055 31.823 -0.245 0.000 0.654 89 V HN 0.435 nan 8.190 nan 0.000 0.451 90 N N -0.903 117.830 118.700 0.055 0.000 2.331 90 N HA -0.155 4.580 4.740 -0.008 0.000 0.180 90 N C 1.812 177.361 175.510 0.066 0.000 1.019 90 N CA 1.362 54.469 53.050 0.096 0.000 0.881 90 N CB -0.173 38.406 38.487 0.155 0.000 0.972 90 N HN 0.658 nan 8.380 nan 0.000 0.435 91 Y N 2.183 122.420 120.300 -0.105 0.000 2.242 91 Y HA -0.108 4.437 4.550 -0.009 0.000 0.291 91 Y C 1.580 177.368 175.900 -0.186 0.000 1.137 91 Y CA 1.349 59.325 58.100 -0.206 0.000 1.181 91 Y CB -0.246 37.877 38.460 -0.563 0.000 0.989 91 Y HN -0.104 nan 8.280 nan 0.000 0.527 92 D N 0.236 120.474 120.400 -0.270 0.000 2.178 92 D HA -0.109 4.526 4.640 -0.008 0.000 0.201 92 D C 1.481 177.649 176.300 -0.221 0.000 0.980 92 D CA 1.383 55.204 54.000 -0.298 0.000 0.842 92 D CB -0.131 40.571 40.800 -0.164 0.000 0.948 92 D HN 0.409 nan 8.370 nan 0.000 0.472 93 L N 0.267 121.405 121.223 -0.142 0.000 2.700 93 L HA 0.159 4.495 4.340 -0.008 0.000 0.234 93 L C 0.071 176.892 176.870 -0.081 0.000 1.156 93 L CA -0.098 54.688 54.840 -0.089 0.000 0.946 93 L CB -0.080 41.962 42.059 -0.029 0.000 1.216 93 L HN -0.045 nan 8.230 nan 0.000 0.493 94 N N 0.467 119.094 118.700 -0.123 0.000 2.714 94 N HA -0.213 4.522 4.740 -0.008 0.000 0.250 94 N C 0.473 175.966 175.510 -0.028 0.000 1.117 94 N CA 0.745 53.742 53.050 -0.090 0.000 0.719 94 N CB -1.114 37.320 38.487 -0.089 0.000 1.081 94 N HN 0.418 nan 8.380 nan 0.000 0.557 95 N N 0.082 118.781 118.700 -0.001 0.000 2.422 95 N HA 0.067 4.802 4.740 -0.008 0.000 0.181 95 N C 0.287 175.835 175.510 0.062 0.000 1.080 95 N CA 0.573 53.635 53.050 0.021 0.000 0.893 95 N CB 0.772 39.274 38.487 0.025 0.000 0.973 95 N HN 0.137 nan 8.380 nan 0.000 0.456 96 V N 1.543 121.519 119.914 0.104 0.000 2.760 96 V HA 0.174 4.289 4.120 -0.008 0.000 0.309 96 V C -0.636 175.592 176.094 0.222 0.000 1.077 96 V CA -1.265 61.140 62.300 0.175 0.000 0.910 96 V CB 2.328 34.298 31.823 0.245 0.000 1.008 96 V HN 0.075 nan 8.190 nan 0.000 0.424 97 D N 2.489 123.006 120.400 0.194 0.000 2.411 97 D HA 0.192 4.827 4.640 -0.008 0.000 0.251 97 D C 0.997 177.482 176.300 0.309 0.000 1.201 97 D CA -0.504 53.622 54.000 0.210 0.000 0.996 97 D CB 0.812 41.680 40.800 0.113 0.000 1.101 97 D HN 0.399 nan 8.370 nan 0.000 0.504 98 Q N -0.154 119.830 119.800 0.307 0.000 2.077 98 Q HA -0.172 4.163 4.340 -0.008 0.000 0.206 98 Q C 1.796 177.898 176.000 0.170 0.000 0.989 98 Q CA 2.642 58.605 55.803 0.267 0.000 0.853 98 Q CB -0.857 28.016 28.738 0.226 0.000 0.907 98 Q HN 0.660 nan 8.270 nan 0.000 0.418 99 T N 0.862 115.496 114.554 0.134 0.000 2.674 99 T HA -0.130 4.215 4.350 -0.008 0.000 0.265 99 T C 1.145 175.913 174.700 0.115 0.000 1.039 99 T CA 1.410 63.568 62.100 0.096 0.000 1.150 99 T CB -0.498 68.403 68.868 0.054 0.000 0.864 99 T HN 0.377 nan 8.240 nan 0.000 0.427 100 D N -0.009 120.467 120.400 0.127 0.000 2.149 100 D HA -0.077 4.558 4.640 -0.008 0.000 0.198 100 D C 1.675 178.177 176.300 0.336 0.000 0.990 100 D CA 0.883 55.004 54.000 0.201 0.000 0.839 100 D CB -0.402 40.495 40.800 0.161 0.000 0.948 100 D HN 0.419 nan 8.370 nan 0.000 0.460 101 Y N 1.727 122.088 120.300 0.102 0.000 2.163 101 Y HA -0.148 4.396 4.550 -0.009 0.000 0.288 101 Y C 1.819 177.752 175.900 0.054 0.000 1.136 101 Y CA 1.580 59.676 58.100 -0.007 0.000 1.147 101 Y CB -0.496 37.729 38.460 -0.393 0.000 0.987 101 Y HN -0.029 nan 8.280 nan 0.000 0.509 102 N N -1.031 117.684 118.700 0.026 0.000 2.061 102 N HA -0.229 4.506 4.740 -0.008 0.000 0.193 102 N C 1.644 177.185 175.510 0.053 0.000 1.030 102 N CA 2.041 55.090 53.050 -0.002 0.000 0.856 102 N CB -0.346 38.174 38.487 0.055 0.000 1.023 102 N HN 0.313 nan 8.380 nan 0.000 0.424 103 T N 0.316 114.953 114.554 0.138 0.000 2.607 103 T HA -0.249 4.096 4.350 -0.008 0.000 0.267 103 T C 1.647 176.498 174.700 0.251 0.000 1.049 103 T CA 1.480 63.700 62.100 0.200 0.000 1.162 103 T CB -0.687 68.340 68.868 0.265 0.000 0.863 103 T HN 0.352 nan 8.240 nan 0.000 0.424 104 Y N 1.373 121.749 120.300 0.126 0.000 2.128 104 Y HA -0.168 4.377 4.550 -0.007 0.000 0.284 104 Y C 2.196 178.183 175.900 0.146 0.000 1.154 104 Y CA 1.189 59.351 58.100 0.104 0.000 1.149 104 Y CB -0.329 38.092 38.460 -0.066 0.000 0.976 104 Y HN 0.073 nan 8.280 nan 0.000 0.505 105 I N 0.628 121.243 120.570 0.074 0.000 2.179 105 I HA -0.293 3.872 4.170 -0.008 0.000 0.242 105 I C 2.140 178.260 176.117 0.005 0.000 1.088 105 I CA 2.009 63.279 61.300 -0.050 0.000 1.357 105 I CB -1.338 36.487 38.000 -0.291 0.000 1.051 105 I HN 0.350 nan 8.210 nan 0.000 0.409 106 D N 0.455 120.868 120.400 0.023 0.000 2.097 106 D HA -0.264 4.372 4.640 -0.008 0.000 0.195 106 D C 2.181 178.493 176.300 0.019 0.000 0.989 106 D CA 1.104 55.120 54.000 0.027 0.000 0.827 106 D CB -0.271 40.559 40.800 0.050 0.000 0.966 106 D HN 0.266 nan 8.370 nan 0.000 0.456 107 F N -0.050 119.851 119.950 -0.081 0.000 2.161 107 F HA -0.232 4.292 4.527 -0.006 0.000 0.300 107 F C 2.026 177.724 175.800 -0.170 0.000 1.089 107 F CA 1.284 59.217 58.000 -0.111 0.000 1.282 107 F CB -0.705 38.237 39.000 -0.097 0.000 1.010 107 F HN 0.062 nan 8.300 nan 0.000 0.485 108 Y N 1.558 121.510 120.300 -0.580 0.000 2.242 108 Y HA -0.183 4.363 4.550 -0.008 0.000 0.291 108 Y C 2.128 177.775 175.900 -0.420 0.000 1.137 108 Y CA 2.204 59.911 58.100 -0.655 0.000 1.181 108 Y CB -0.766 37.356 38.460 -0.562 0.000 0.989 108 Y HN 0.122 nan 8.280 nan 0.000 0.527 109 N N -0.291 118.191 118.700 -0.364 0.000 2.368 109 N HA -0.094 4.641 4.740 -0.008 0.000 0.176 109 N C 0.733 176.066 175.510 -0.295 0.000 1.021 109 N CA 0.878 53.716 53.050 -0.354 0.000 0.888 109 N CB -0.124 38.272 38.487 -0.152 0.000 0.995 109 N HN 0.457 nan 8.380 nan 0.000 0.437 110 N N 0.177 118.729 118.700 -0.248 0.000 2.236 110 N HA 0.098 4.833 4.740 -0.008 0.000 0.196 110 N C 1.100 176.487 175.510 -0.205 0.000 1.114 110 N CA 0.209 53.153 53.050 -0.178 0.000 0.859 110 N CB 1.329 39.760 38.487 -0.092 0.000 0.982 110 N HN 0.029 nan 8.380 nan 0.000 0.493 111 V N -0.839 118.866 119.914 -0.347 0.000 3.161 111 V HA 0.068 4.183 4.120 -0.008 0.000 0.221 111 V C 2.044 177.885 176.094 -0.421 0.000 1.296 111 V CA 0.227 62.317 62.300 -0.351 0.000 1.306 111 V CB 0.107 31.709 31.823 -0.368 0.000 1.171 111 V HN -0.170 nan 8.190 nan 0.000 0.513 112 V N 0.413 119.942 119.914 -0.640 0.000 2.239 112 V HA -0.144 3.971 4.120 -0.008 0.000 0.242 112 V C 2.359 178.197 176.094 -0.427 0.000 1.038 112 V CA 1.746 63.739 62.300 -0.512 0.000 1.002 112 V CB -0.542 30.953 31.823 -0.547 0.000 0.641 112 V HN 0.369 nan 8.190 nan 0.000 0.449 113 L N 0.226 121.108 121.223 -0.567 0.000 2.012 113 L HA -0.202 4.133 4.340 -0.008 0.000 0.210 113 L C 2.531 179.221 176.870 -0.300 0.000 1.073 113 L CA 2.245 56.801 54.840 -0.475 0.000 0.748 113 L CB -1.024 40.679 42.059 -0.594 0.000 0.891 113 L HN 0.528 nan 8.230 nan 0.000 0.431 114 E N -0.325 119.710 120.200 -0.275 0.000 2.153 114 E HA -0.134 4.211 4.350 -0.008 0.000 0.194 114 E C 0.090 176.595 176.600 -0.159 0.000 0.988 114 E CA 0.478 56.764 56.400 -0.189 0.000 0.811 114 E CB 0.279 29.880 29.700 -0.165 0.000 0.746 114 E HN 0.603 nan 8.360 nan 0.000 0.466 123 L N 1.321 122.357 121.223 -0.311 0.000 3.693 123 L HA 0.238 4.573 4.340 -0.008 0.000 0.357 123 L C -0.461 175.905 176.870 -0.840 0.000 1.330 123 L CA -0.151 54.382 54.840 -0.512 0.000 1.046 123 L CB 1.606 43.505 42.059 -0.268 0.000 1.407 123 L HN 0.324 nan 8.230 nan 0.000 0.614 124 S N 0.487 115.815 115.700 -0.620 0.000 2.523 124 S HA 0.643 5.108 4.470 -0.008 0.000 0.275 124 S C -0.636 173.608 174.600 -0.594 0.000 1.281 124 S CA -0.056 57.866 58.200 -0.463 0.000 1.050 124 S CB 0.271 63.356 63.200 -0.192 0.000 0.937 124 S HN 0.146 nan 8.310 nan 0.000 0.492 125 F N 2.268 122.256 119.950 0.062 0.000 2.551 125 F HA 0.387 4.909 4.527 -0.008 0.000 0.316 125 F C 0.897 176.751 175.800 0.091 0.000 1.089 125 F CA -1.002 57.050 58.000 0.086 0.000 0.915 125 F CB 1.570 40.600 39.000 0.050 0.000 1.186 125 F HN 0.418 nan 8.300 nan 0.000 0.456 126 D N 1.439 122.013 120.400 0.290 0.000 2.269 126 D HA 0.083 4.718 4.640 -0.008 0.000 0.208 126 D C -0.017 176.391 176.300 0.179 0.000 0.963 126 D CA 1.425 55.539 54.000 0.191 0.000 0.864 126 D CB 0.643 41.541 40.800 0.163 0.000 0.936 126 D HN 0.370 nan 8.370 nan 0.000 0.505 127 I N -0.303 120.393 120.570 0.211 0.000 2.753 127 I HA 0.129 4.294 4.170 -0.008 0.000 0.291 127 I C -1.885 174.295 176.117 0.104 0.000 1.425 127 I CA -0.663 60.733 61.300 0.160 0.000 1.039 127 I CB 2.087 40.177 38.000 0.149 0.000 1.349 127 I HN -0.455 nan 8.210 nan 0.000 0.430 128 V N 8.076 127.992 119.914 0.003 0.000 2.326 128 V HA 0.419 4.534 4.120 -0.008 0.000 0.281 128 V C 0.142 176.285 176.094 0.082 0.000 1.015 128 V CA -0.399 61.804 62.300 -0.160 0.000 0.823 128 V CB 1.206 32.627 31.823 -0.670 0.000 1.009 128 V HN 0.433 nan 8.190 nan 0.000 0.436 129 I N 5.546 126.228 120.570 0.186 0.000 2.308 129 I HA 0.184 4.349 4.170 -0.008 0.000 0.293 129 I C -0.449 175.881 176.117 0.354 0.000 1.078 129 I CA -0.389 61.081 61.300 0.284 0.000 1.292 129 I CB 0.338 38.499 38.000 0.269 0.000 1.423 129 I HN 0.558 nan 8.210 nan 0.000 0.493 130 Y N 8.269 128.680 120.300 0.186 0.000 2.535 130 Y HA 0.324 4.869 4.550 -0.008 0.000 0.349 130 Y C -0.233 175.692 175.900 0.043 0.000 0.992 130 Y CA -1.288 56.951 58.100 0.232 0.000 1.248 130 Y CB 0.418 38.928 38.460 0.082 0.000 1.124 130 Y HN 0.385 nan 8.280 nan 0.000 0.520 131 L N 8.095 129.424 121.223 0.177 0.000 2.395 131 L HA 0.282 4.617 4.340 -0.008 0.000 0.268 131 L C 0.745 177.432 176.870 -0.305 0.000 1.223 131 L CA -0.026 54.757 54.840 -0.095 0.000 1.093 131 L CB -0.176 41.874 42.059 -0.015 0.000 1.349 131 L HN 0.484 nan 8.230 nan 0.000 0.427 132 R N 2.498 122.567 120.500 -0.719 0.000 2.347 132 R HA 0.469 4.804 4.340 -0.008 0.000 0.304 132 R C -1.126 174.956 176.300 -0.363 0.000 1.072 132 R CA -0.119 55.498 56.100 -0.805 0.000 0.980 132 R CB 1.271 30.959 30.300 -1.020 0.000 0.986 132 R HN 0.327 nan 8.270 nan 0.000 0.448 133 V N 3.884 123.660 119.914 -0.230 0.000 2.971 133 V HA 0.320 4.435 4.120 -0.008 0.000 0.309 133 V C -0.667 175.367 176.094 -0.101 0.000 1.130 133 V CA -0.542 61.667 62.300 -0.151 0.000 0.964 133 V CB 2.561 34.301 31.823 -0.139 0.000 1.029 133 V HN 1.059 nan 8.190 nan 0.000 0.427 134 S N 3.312 118.963 115.700 -0.082 0.000 2.585 134 S HA 0.184 4.649 4.470 -0.008 0.000 0.273 134 S C 1.043 175.614 174.600 -0.048 0.000 1.339 134 S CA 0.443 58.612 58.200 -0.051 0.000 1.028 134 S CB 1.274 64.448 63.200 -0.043 0.000 0.906 134 S HN 0.887 nan 8.310 nan 0.000 0.528 135 T N 1.891 116.434 114.554 -0.019 0.000 2.788 135 T HA -0.080 4.265 4.350 -0.008 0.000 0.268 135 T C 1.710 176.396 174.700 -0.025 0.000 1.044 135 T CA 1.350 63.447 62.100 -0.006 0.000 1.139 135 T CB -0.308 68.589 68.868 0.047 0.000 0.867 135 T HN 0.632 nan 8.240 nan 0.000 0.454 136 K N 0.590 120.979 120.400 -0.018 0.000 2.020 136 K HA -0.144 4.172 4.320 -0.008 0.000 0.212 136 K C 2.590 179.159 176.600 -0.051 0.000 1.050 136 K CA 1.817 58.090 56.287 -0.024 0.000 0.929 136 K CB -0.442 32.048 32.500 -0.017 0.000 0.714 136 K HN 0.281 nan 8.250 nan 0.000 0.443 137 T N 0.869 115.387 114.554 -0.060 0.000 2.746 137 T HA -0.161 4.184 4.350 -0.008 0.000 0.267 137 T C 1.907 176.543 174.700 -0.108 0.000 1.039 137 T CA 1.367 63.422 62.100 -0.076 0.000 1.142 137 T CB -0.298 68.526 68.868 -0.073 0.000 0.866 137 T HN 0.357 nan 8.240 nan 0.000 0.444 138 A N 1.230 123.971 122.820 -0.131 0.000 1.883 138 A HA -0.079 4.236 4.320 -0.008 0.000 0.217 138 A C 2.302 179.718 177.584 -0.280 0.000 1.186 138 A CA 1.438 53.355 52.037 -0.201 0.000 0.624 138 A CB -0.876 17.999 19.000 -0.208 0.000 0.822 138 A HN 0.525 nan 8.150 nan 0.000 0.444 139 I N 0.385 120.808 120.570 -0.246 0.000 2.179 139 I HA -0.263 3.902 4.170 -0.008 0.000 0.242 139 I C 2.920 178.940 176.117 -0.163 0.000 1.088 139 I CA 1.711 62.859 61.300 -0.253 0.000 1.357 139 I CB -0.232 37.712 38.000 -0.094 0.000 1.051 139 I HN 0.534 nan 8.210 nan 0.000 0.409 140 S N 0.903 116.538 115.700 -0.108 0.000 2.423 140 S HA -0.134 4.331 4.470 -0.008 0.000 0.231 140 S C 2.122 176.671 174.600 -0.085 0.000 1.014 140 S CA 0.678 58.833 58.200 -0.075 0.000 0.965 140 S CB -0.339 62.829 63.200 -0.053 0.000 0.785 140 S HN 0.364 nan 8.310 nan 0.000 0.495 141 R N 0.373 120.807 120.500 -0.111 0.000 2.092 141 R HA 0.156 4.491 4.340 -0.008 0.000 0.231 141 R C 2.246 178.476 176.300 -0.117 0.000 1.119 141 R CA 1.547 57.584 56.100 -0.106 0.000 0.970 141 R CB -0.545 29.686 30.300 -0.115 0.000 0.864 141 R HN 0.468 nan 8.270 nan 0.000 0.440 142 I N 1.031 121.493 120.570 -0.180 0.000 2.179 142 I HA -0.292 3.873 4.170 -0.008 0.000 0.242 142 I C 2.183 178.248 176.117 -0.087 0.000 1.088 142 I CA 1.509 62.699 61.300 -0.183 0.000 1.357 142 I CB -0.138 37.636 38.000 -0.378 0.000 1.051 142 I HN 0.089 nan 8.210 nan 0.000 0.409 143 K N 0.608 120.963 120.400 -0.074 0.000 2.026 143 K HA -0.240 4.075 4.320 -0.008 0.000 0.208 143 K C 2.188 178.774 176.600 -0.023 0.000 1.048 143 K CA 1.426 57.695 56.287 -0.031 0.000 0.929 143 K CB -0.183 32.303 32.500 -0.023 0.000 0.713 143 K HN 0.173 nan 8.250 nan 0.000 0.439 144 K N 1.329 121.709 120.400 -0.033 0.000 2.032 144 K HA -0.226 4.089 4.320 -0.008 0.000 0.209 144 K C 2.280 178.871 176.600 -0.016 0.000 1.048 144 K CA 1.562 57.835 56.287 -0.024 0.000 0.927 144 K CB -0.070 32.412 32.500 -0.031 0.000 0.712 144 K HN -0.006 nan 8.250 nan 0.000 0.441 145 R N -0.458 120.030 120.500 -0.020 0.000 2.091 145 R HA -0.133 4.202 4.340 -0.008 0.000 0.238 145 R C 1.023 177.331 176.300 0.013 0.000 1.136 145 R CA 1.784 57.881 56.100 -0.005 0.000 0.959 145 R CB -0.352 29.943 30.300 -0.009 0.000 0.856 145 R HN 0.538 nan 8.270 nan 0.000 0.437 146 G N 0.545 109.353 108.800 0.014 0.000 2.147 146 G HA2 -0.326 3.630 3.960 -0.008 0.000 0.244 146 G HA3 -0.326 3.630 3.960 -0.008 0.000 0.244 146 G C -0.361 174.569 174.900 0.051 0.000 1.005 146 G CA 0.362 45.477 45.100 0.026 0.000 0.713 146 G HN 0.367 nan 8.290 nan 0.000 0.515 147 R N 1.063 121.610 120.500 0.079 0.000 2.507 147 R HA 0.328 4.663 4.340 -0.008 0.000 0.341 147 R C 2.195 178.552 176.300 0.095 0.000 0.960 147 R CA 0.699 56.880 56.100 0.134 0.000 1.032 147 R CB 0.293 30.738 30.300 0.242 0.000 0.933 147 R HN 0.560 nan 8.270 nan 0.000 0.418 148 S N 2.426 118.171 115.700 0.075 0.000 2.389 148 S HA -0.304 4.161 4.470 -0.008 0.000 0.231 148 S C 1.272 175.875 174.600 0.005 0.000 1.052 148 S CA 1.654 59.876 58.200 0.037 0.000 1.053 148 S CB -0.190 63.031 63.200 0.036 0.000 0.886 148 S HN 0.645 nan 8.310 nan 0.000 0.456 149 E N 1.625 121.825 120.200 0.001 0.000 2.077 149 E HA -0.093 4.252 4.350 -0.008 0.000 0.193 149 E C 2.197 178.687 176.600 -0.183 0.000 0.989 149 E CA 1.554 57.902 56.400 -0.086 0.000 0.800 149 E CB -0.307 29.216 29.700 -0.294 0.000 0.746 149 E HN 0.746 nan 8.360 nan 0.000 0.452 150 E N -0.109 120.008 120.200 -0.137 0.000 2.274 150 E HA -0.104 4.241 4.350 -0.008 0.000 0.194 150 E C 1.474 178.047 176.600 -0.045 0.000 0.996 150 E CA 0.236 56.516 56.400 -0.200 0.000 0.840 150 E CB 0.053 29.829 29.700 0.127 0.000 0.772 150 E HN 0.093 nan 8.360 nan 0.000 0.491 151 L N 0.550 121.762 121.223 -0.017 0.000 2.275 151 L HA -0.143 4.192 4.340 -0.008 0.000 0.215 151 L C 1.907 178.761 176.870 -0.027 0.000 1.119 151 L CA 1.311 56.159 54.840 0.014 0.000 0.790 151 L CB -0.399 41.667 42.059 0.011 0.000 0.919 151 L HN 0.182 nan 8.230 nan 0.000 0.443 152 L N -0.978 120.185 121.223 -0.100 0.000 2.023 152 L HA -0.048 4.287 4.340 -0.008 0.000 0.205 152 L C 1.010 177.792 176.870 -0.147 0.000 1.073 152 L CA 0.152 54.928 54.840 -0.107 0.000 0.745 152 L CB -0.481 41.518 42.059 -0.099 0.000 0.900 152 L HN 0.176 nan 8.230 nan 0.000 0.435 153 I N -0.945 119.463 120.570 -0.270 0.000 2.882 153 I HA 0.420 4.585 4.170 -0.008 0.000 0.286 153 I C 0.802 176.773 176.117 -0.243 0.000 1.139 153 I CA -0.251 60.852 61.300 -0.328 0.000 1.379 153 I CB -0.187 37.454 38.000 -0.599 0.000 1.410 153 I HN -0.107 nan 8.210 nan 0.000 0.594 154 G N 1.964 110.648 108.800 -0.193 0.000 2.543 154 G HA2 0.290 4.245 3.960 -0.008 0.000 0.290 154 G HA3 0.290 4.245 3.960 -0.008 0.000 0.290 154 G C 0.487 175.342 174.900 -0.074 0.000 1.310 154 G CA -0.437 44.612 45.100 -0.085 0.000 1.025 154 G HN 0.742 nan 8.290 nan 0.000 0.502 155 E N 0.004 120.234 120.200 0.050 0.000 2.153 155 E HA -0.168 4.177 4.350 -0.008 0.000 0.194 155 E C 2.240 178.893 176.600 0.088 0.000 0.988 155 E CA 1.486 57.974 56.400 0.146 0.000 0.811 155 E CB -0.276 29.500 29.700 0.127 0.000 0.746 155 E HN 0.872 nan 8.360 nan 0.000 0.466 156 E N 0.550 120.765 120.200 0.025 0.000 2.085 156 E HA -0.270 4.075 4.350 -0.008 0.000 0.194 156 E C 2.110 178.704 176.600 -0.010 0.000 0.994 156 E CA 1.204 57.610 56.400 0.009 0.000 0.801 156 E CB -0.758 28.937 29.700 -0.007 0.000 0.743 156 E HN 0.306 nan 8.360 nan 0.000 0.453 157 Y N 0.430 120.613 120.300 -0.196 0.000 2.097 157 Y HA -0.229 4.317 4.550 -0.007 0.000 0.282 157 Y C 1.858 177.662 175.900 -0.159 0.000 1.152 157 Y CA 2.147 60.079 58.100 -0.280 0.000 1.136 157 Y CB -0.489 37.646 38.460 -0.541 0.000 0.975 157 Y HN 0.108 nan 8.280 nan 0.000 0.498 158 W N 0.188 121.556 121.300 0.115 0.000 2.338 158 W HA -0.200 4.458 4.660 -0.004 0.000 0.304 158 W C 2.463 178.950 176.519 -0.052 0.000 1.212 158 W CA 0.951 58.313 57.345 0.028 0.000 1.264 158 W CB -0.438 29.064 29.460 0.070 0.000 1.142 158 W HN 0.112 nan 8.180 nan 0.000 0.512 159 E N 0.243 120.547 120.200 0.174 0.000 2.106 159 E HA -0.150 4.195 4.350 -0.008 0.000 0.192 159 E C 1.918 178.527 176.600 0.016 0.000 0.984 159 E CA 2.118 58.567 56.400 0.083 0.000 0.806 159 E CB -0.477 29.261 29.700 0.064 0.000 0.750 159 E HN 0.011 nan 8.360 nan 0.000 0.458 160 T N 0.879 115.402 114.554 -0.051 0.000 2.737 160 T HA -0.122 4.223 4.350 -0.008 0.000 0.265 160 T C 1.693 176.317 174.700 -0.126 0.000 1.038 160 T CA 1.143 63.180 62.100 -0.104 0.000 1.144 160 T CB -0.373 68.395 68.868 -0.166 0.000 0.866 160 T HN 0.138 nan 8.240 nan 0.000 0.434 161 L N 2.045 123.150 121.223 -0.195 0.000 2.017 161 L HA -0.047 4.288 4.340 -0.008 0.000 0.208 161 L C 2.128 179.010 176.870 0.020 0.000 1.073 161 L CA 1.686 56.418 54.840 -0.181 0.000 0.745 161 L CB -0.860 41.058 42.059 -0.235 0.000 0.894 161 L HN 0.094 nan 8.230 nan 0.000 0.432 162 N N -0.028 118.707 118.700 0.058 0.000 2.069 162 N HA -0.217 4.518 4.740 -0.008 0.000 0.191 162 N C 1.857 177.448 175.510 0.136 0.000 1.031 162 N CA 1.605 54.715 53.050 0.101 0.000 0.852 162 N CB -0.086 38.443 38.487 0.069 0.000 1.018 162 N HN 0.366 nan 8.380 nan 0.000 0.423 163 K N 0.107 120.555 120.400 0.080 0.000 2.103 163 K HA -0.032 4.283 4.320 -0.008 0.000 0.207 163 K C 1.709 178.359 176.600 0.084 0.000 1.048 163 K CA 0.922 57.254 56.287 0.075 0.000 0.930 163 K CB -0.100 32.421 32.500 0.034 0.000 0.716 163 K HN 0.325 nan 8.250 nan 0.000 0.444 164 N N -0.310 118.418 118.700 0.047 0.000 2.270 164 N HA -0.123 4.612 4.740 -0.008 0.000 0.181 164 N C 1.714 177.250 175.510 0.042 0.000 1.016 164 N CA 0.988 54.049 53.050 0.019 0.000 0.870 164 N CB -0.011 38.433 38.487 -0.073 0.000 0.979 164 N HN 0.204 nan 8.380 nan 0.000 0.431 165 Y N 1.524 121.818 120.300 -0.010 0.000 2.181 165 Y HA -0.182 4.363 4.550 -0.009 0.000 0.288 165 Y C 2.534 178.518 175.900 0.140 0.000 1.146 165 Y CA 1.313 59.422 58.100 0.016 0.000 1.164 165 Y CB -0.025 38.402 38.460 -0.055 0.000 0.982 165 Y HN 0.033 nan 8.280 nan 0.000 0.515 166 E N 0.321 120.719 120.200 0.330 0.000 2.072 166 E HA -0.205 4.140 4.350 -0.008 0.000 0.191 166 E C 1.980 178.728 176.600 0.247 0.000 0.985 166 E CA 1.371 57.970 56.400 0.331 0.000 0.801 166 E CB -0.092 29.772 29.700 0.274 0.000 0.750 166 E HN 0.306 nan 8.360 nan 0.000 0.452 167 E N -0.626 119.677 120.200 0.172 0.000 2.106 167 E HA -0.124 4.222 4.350 -0.008 0.000 0.192 167 E C 1.749 178.404 176.600 0.092 0.000 0.984 167 E CA 0.925 57.387 56.400 0.104 0.000 0.806 167 E CB -0.551 29.198 29.700 0.080 0.000 0.750 167 E HN 0.373 nan 8.360 nan 0.000 0.458 168 F N -0.083 119.876 119.950 0.015 0.000 2.095 168 F HA -0.255 4.268 4.527 -0.008 0.000 0.298 168 F C 2.167 177.957 175.800 -0.016 0.000 1.104 168 F CA 1.942 59.956 58.000 0.024 0.000 1.232 168 F CB -0.609 38.410 39.000 0.032 0.000 0.987 168 F HN 0.208 nan 8.300 nan 0.000 0.475 169 Y N 1.448 121.745 120.300 -0.005 0.000 2.128 169 Y HA -0.248 4.297 4.550 -0.008 0.000 0.284 169 Y C 2.256 177.881 175.900 -0.459 0.000 1.154 169 Y CA 2.259 60.075 58.100 -0.474 0.000 1.149 169 Y CB -0.698 37.416 38.460 -0.578 0.000 0.976 169 Y HN 0.033 nan 8.280 nan 0.000 0.505 170 K N -0.175 119.937 120.400 -0.480 0.000 2.148 170 K HA -0.184 4.131 4.320 -0.008 0.000 0.204 170 K C 2.084 178.439 176.600 -0.408 0.000 1.050 170 K CA 1.761 57.744 56.287 -0.506 0.000 0.942 170 K CB -0.186 32.203 32.500 -0.184 0.000 0.724 170 K HN 0.528 nan 8.250 nan 0.000 0.446 171 Q N 0.075 119.690 119.800 -0.308 0.000 2.245 171 Q HA 0.008 4.343 4.340 -0.008 0.000 0.201 171 Q C 1.036 176.883 176.000 -0.255 0.000 0.955 171 Q CA 0.730 56.394 55.803 -0.231 0.000 0.870 171 Q CB 0.244 28.872 28.738 -0.184 0.000 0.945 171 Q HN 0.320 nan 8.270 nan 0.000 0.461 172 N N -0.263 118.220 118.700 -0.362 0.000 2.187 172 N HA 0.017 4.752 4.740 -0.008 0.000 0.212 172 N C 1.280 176.797 175.510 0.010 0.000 1.152 172 N CA 0.087 53.057 53.050 -0.134 0.000 0.872 172 N CB 1.076 39.481 38.487 -0.136 0.000 1.025 172 N HN -0.000 nan 8.380 nan 0.000 0.514 173 V N 0.645 120.295 119.914 -0.439 0.000 2.380 173 V HA -0.265 3.850 4.120 -0.008 0.000 0.251 173 V C 1.279 177.239 176.094 -0.224 0.000 1.063 173 V CA 1.871 63.824 62.300 -0.577 0.000 1.055 173 V CB -0.441 30.715 31.823 -1.113 0.000 0.657 173 V HN 0.232 nan 8.190 nan 0.000 0.455 174 Y N -0.006 120.304 120.300 0.016 0.000 2.523 174 Y HA 0.157 4.702 4.550 -0.008 0.000 0.279 174 Y C 2.012 177.908 175.900 -0.006 0.000 1.139 174 Y CA 0.536 58.646 58.100 0.016 0.000 1.296 174 Y CB -0.086 38.356 38.460 -0.030 0.000 1.045 174 Y HN 0.401 nan 8.280 nan 0.000 0.538 175 D N -1.222 119.223 120.400 0.075 0.000 2.398 175 D HA 0.133 4.768 4.640 -0.008 0.000 0.210 175 D C -0.444 175.513 176.300 -0.571 0.000 1.094 175 D CA 0.480 54.346 54.000 -0.224 0.000 0.839 175 D CB 0.368 40.983 40.800 -0.307 0.000 0.963 175 D HN 0.134 nan 8.370 nan 0.000 0.506 176 F N 0.407 120.409 119.950 0.086 0.000 2.613 176 F HA 0.301 4.823 4.527 -0.008 0.000 0.310 176 F C -2.128 173.658 175.800 -0.023 0.000 1.085 176 F CA -2.241 55.729 58.000 -0.051 0.000 0.945 176 F CB 2.102 40.891 39.000 -0.351 0.000 1.298 176 F HN -0.353 nan 8.300 nan 0.000 0.455 177 P HA 0.127 nan 4.420 nan 0.000 0.230 177 P C -0.627 176.769 177.300 0.159 0.000 1.791 177 P CA 0.141 63.339 63.100 0.164 0.000 1.020 177 P CB -0.739 31.048 31.700 0.145 0.000 1.977 178 F N 1.890 121.983 119.950 0.238 0.000 2.518 178 F HA 0.213 4.735 4.527 -0.008 0.000 0.359 178 F C 0.899 176.887 175.800 0.314 0.000 1.118 178 F CA 0.211 58.356 58.000 0.241 0.000 1.287 178 F CB 0.313 39.495 39.000 0.303 0.000 1.132 178 F HN 0.136 nan 8.300 nan 0.000 0.587 179 F N 4.184 124.327 119.950 0.323 0.000 2.553 179 F HA 0.540 5.063 4.527 -0.008 0.000 0.335 179 F C -1.348 174.561 175.800 0.182 0.000 1.148 179 F CA -1.198 56.929 58.000 0.212 0.000 0.963 179 F CB 0.620 39.707 39.000 0.144 0.000 1.217 179 F HN 0.075 nan 8.300 nan 0.000 0.441 180 V N 6.713 126.415 119.914 -0.353 0.000 2.488 180 V HA 0.386 4.501 4.120 -0.008 0.000 0.277 180 V C -0.290 175.370 176.094 -0.723 0.000 1.046 180 V CA -0.440 61.594 62.300 -0.442 0.000 0.986 180 V CB 1.119 32.737 31.823 -0.343 0.000 0.989 180 V HN 0.562 nan 8.190 nan 0.000 0.475 181 V N 3.911 123.503 119.914 -0.537 0.000 2.448 181 V HA 0.293 4.408 4.120 -0.008 0.000 0.295 181 V C -0.092 175.814 176.094 -0.315 0.000 1.025 181 V CA -0.762 61.288 62.300 -0.416 0.000 0.859 181 V CB 1.921 33.586 31.823 -0.264 0.000 0.988 181 V HN 0.897 nan 8.190 nan 0.000 0.431 182 D N 4.258 124.511 120.400 -0.245 0.000 2.346 182 D HA 0.191 4.826 4.640 -0.008 0.000 0.267 182 D C 0.901 177.109 176.300 -0.154 0.000 1.320 182 D CA 0.232 54.114 54.000 -0.197 0.000 0.951 182 D CB 1.524 42.239 40.800 -0.141 0.000 1.079 182 D HN 0.667 nan 8.370 nan 0.000 0.509 183 A N 4.520 127.239 122.820 -0.168 0.000 2.238 183 A HA -0.017 4.298 4.320 -0.008 0.000 0.208 183 A C 1.707 179.231 177.584 -0.100 0.000 1.177 183 A CA 0.155 52.117 52.037 -0.125 0.000 0.804 183 A CB -0.039 18.880 19.000 -0.134 0.000 0.823 183 A HN 0.502 nan 8.150 nan 0.000 0.482 184 E N 0.087 120.228 120.200 -0.098 0.000 2.158 184 E HA 0.020 4.365 4.350 -0.008 0.000 0.191 184 E C 0.563 177.127 176.600 -0.060 0.000 0.982 184 E CA 0.119 56.474 56.400 -0.075 0.000 0.823 184 E CB -0.297 29.361 29.700 -0.071 0.000 0.766 184 E HN 0.628 nan 8.360 nan 0.000 0.468 185 L N 2.917 124.104 121.223 -0.060 0.000 2.499 185 L HA -0.079 4.256 4.340 -0.008 0.000 0.281 185 L C 0.617 177.464 176.870 -0.038 0.000 1.234 185 L CA -0.270 54.544 54.840 -0.045 0.000 0.839 185 L CB -0.043 41.990 42.059 -0.043 0.000 1.104 185 L HN 0.058 nan 8.230 nan 0.000 0.500 186 D N 0.518 120.901 120.400 -0.028 0.000 2.344 186 D HA 0.104 4.739 4.640 -0.008 0.000 0.244 186 D C 0.922 177.211 176.300 -0.019 0.000 1.134 186 D CA -0.643 53.342 54.000 -0.024 0.000 0.930 186 D CB 0.888 41.677 40.800 -0.020 0.000 1.175 186 D HN 0.166 nan 8.370 nan 0.000 0.437 187 V N 1.217 121.121 119.914 -0.018 0.000 2.324 187 V HA -0.301 3.814 4.120 -0.008 0.000 0.250 187 V C 2.323 178.414 176.094 -0.005 0.000 1.060 187 V CA 2.081 64.374 62.300 -0.013 0.000 1.042 187 V CB -0.836 30.980 31.823 -0.013 0.000 0.650 187 V HN 0.598 nan 8.190 nan 0.000 0.450 188 K N -0.251 120.145 120.400 -0.005 0.000 2.103 188 K HA -0.179 4.137 4.320 -0.008 0.000 0.207 188 K C 2.222 178.824 176.600 0.004 0.000 1.048 188 K CA 1.974 58.260 56.287 -0.001 0.000 0.930 188 K CB -0.451 32.047 32.500 -0.003 0.000 0.716 188 K HN 0.521 nan 8.250 nan 0.000 0.444 189 T N 1.313 115.868 114.554 0.002 0.000 2.732 189 T HA -0.139 4.206 4.350 -0.008 0.000 0.261 189 T C 1.835 176.545 174.700 0.017 0.000 1.040 189 T CA 1.082 63.187 62.100 0.007 0.000 1.145 189 T CB -0.171 68.696 68.868 -0.002 0.000 0.866 189 T HN 0.277 nan 8.240 nan 0.000 0.427 190 Q N 0.270 120.075 119.800 0.008 0.000 2.062 190 Q HA -0.130 4.205 4.340 -0.008 0.000 0.209 190 Q C 2.348 178.378 176.000 0.049 0.000 0.996 190 Q CA 1.316 57.129 55.803 0.017 0.000 0.859 190 Q CB -0.353 28.384 28.738 -0.003 0.000 0.920 190 Q HN 0.375 nan 8.270 nan 0.000 0.415 191 I N 0.965 121.556 120.570 0.034 0.000 2.226 191 I HA -0.243 3.923 4.170 -0.008 0.000 0.245 191 I C 2.355 178.496 176.117 0.041 0.000 1.100 191 I CA 1.421 62.743 61.300 0.037 0.000 1.374 191 I CB -1.192 36.817 38.000 0.016 0.000 1.057 191 I HN 0.375 nan 8.210 nan 0.000 0.413 192 E N 1.056 121.277 120.200 0.034 0.000 2.051 192 E HA -0.217 4.128 4.350 -0.008 0.000 0.192 192 E C 2.442 179.075 176.600 0.056 0.000 0.991 192 E CA 1.134 57.554 56.400 0.033 0.000 0.799 192 E CB -0.039 29.676 29.700 0.024 0.000 0.748 192 E HN 0.423 nan 8.360 nan 0.000 0.449 193 L N 0.518 121.794 121.223 0.089 0.000 2.083 193 L HA -0.177 4.158 4.340 -0.008 0.000 0.209 193 L C 2.529 179.535 176.870 0.227 0.000 1.083 193 L CA 0.788 55.725 54.840 0.163 0.000 0.752 193 L CB -0.238 41.934 42.059 0.187 0.000 0.899 193 L HN 0.240 nan 8.230 nan 0.000 0.433 194 I N -1.128 119.569 120.570 0.212 0.000 2.202 194 I HA -0.276 3.889 4.170 -0.008 0.000 0.242 194 I C 2.472 178.616 176.117 0.044 0.000 1.091 194 I CA 0.973 62.397 61.300 0.207 0.000 1.368 194 I CB -0.123 37.990 38.000 0.189 0.000 1.058 194 I HN 0.228 nan 8.210 nan 0.000 0.410 195 M N 0.188 119.804 119.600 0.027 0.000 2.117 195 M HA -0.165 4.310 4.480 -0.008 0.000 0.262 195 M C 2.019 178.301 176.300 -0.030 0.000 1.065 195 M CA 1.601 56.894 55.300 -0.012 0.000 1.114 195 M CB -1.718 30.874 32.600 -0.013 0.000 1.361 195 M HN 0.224 nan 8.290 nan 0.000 0.408 196 N N 0.774 119.464 118.700 -0.017 0.000 2.061 196 N HA -0.192 4.544 4.740 -0.008 0.000 0.193 196 N C 1.695 177.153 175.510 -0.086 0.000 1.030 196 N CA 1.343 54.376 53.050 -0.029 0.000 0.856 196 N CB -0.422 38.066 38.487 0.002 0.000 1.023 196 N HN 0.258 nan 8.380 nan 0.000 0.424 197 K N 1.185 121.480 120.400 -0.175 0.000 2.026 197 K HA 0.061 4.376 4.320 -0.008 0.000 0.208 197 K C 2.030 178.487 176.600 -0.237 0.000 1.048 197 K CA 0.813 56.881 56.287 -0.366 0.000 0.929 197 K CB -0.459 31.431 32.500 -1.017 0.000 0.713 197 K HN 0.119 nan 8.250 nan 0.000 0.439 198 L N 0.750 121.880 121.223 -0.156 0.000 2.017 198 L HA -0.216 4.119 4.340 -0.008 0.000 0.208 198 L C 1.964 178.807 176.870 -0.044 0.000 1.073 198 L CA 1.346 56.143 54.840 -0.072 0.000 0.745 198 L CB -0.643 41.398 42.059 -0.031 0.000 0.894 198 L HN 0.265 nan 8.230 nan 0.000 0.432 199 N N -0.216 118.457 118.700 -0.045 0.000 2.223 199 N HA -0.154 4.581 4.740 -0.008 0.000 0.185 199 N C 2.035 177.529 175.510 -0.026 0.000 1.016 199 N CA 1.636 54.669 53.050 -0.027 0.000 0.863 199 N CB -0.317 38.155 38.487 -0.025 0.000 0.983 199 N HN 0.375 nan 8.380 nan 0.000 0.429 200 S N 0.335 116.009 115.700 -0.044 0.000 2.515 200 S HA 0.012 4.477 4.470 -0.008 0.000 0.231 200 S C 1.072 175.657 174.600 -0.025 0.000 0.987 200 S CA -0.160 58.019 58.200 -0.035 0.000 0.936 200 S CB -0.407 62.764 63.200 -0.047 0.000 0.766 200 S HN 0.401 nan 8.310 nan 0.000 0.528 201 I N 0.000 120.555 120.570 -0.026 0.000 2.984 201 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 201 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 201 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494