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 3bsy_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARTEKIYIYG ASGHGLVCED VAKNMGYKEC IFLDDFKGMK FESTLPKYDF DATA SEQUENCE FIAIGNNEIR KKIYQKISEN GFKIVNLIHK SALISPSAIV EENAGILIMP DATA SEQUENCE YVVINAKAKI EKGVILNTSS VIEHECVIGE FSHVSVGAKC AGNVKIGKNC DATA SEQUENCE FLGINSCVLP NLSLADDSIL GGGATLVKNQ DEKGVFVGVP AKRM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.020 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 R N 1.255 121.760 120.500 0.007 0.000 2.585 3 R HA 0.289 4.605 4.340 -0.040 0.000 0.275 3 R C -0.690 175.609 176.300 -0.002 0.000 1.018 3 R CA 1.042 57.136 56.100 -0.011 0.000 1.072 3 R CB 0.219 30.503 30.300 -0.026 0.000 0.953 3 R HN 0.202 nan 8.270 nan 0.000 0.419 4 T N 4.778 119.314 114.554 -0.030 0.000 2.729 4 T HA 0.124 4.451 4.350 -0.040 0.000 0.296 4 T C 0.323 174.968 174.700 -0.092 0.000 0.928 4 T CA -0.200 61.886 62.100 -0.023 0.000 1.045 4 T CB 0.943 69.783 68.868 -0.047 0.000 0.902 4 T HN 0.682 nan 8.240 nan 0.000 0.500 5 E N 1.745 121.933 120.200 -0.019 0.000 2.505 5 E HA 0.128 4.454 4.350 -0.040 0.000 0.212 5 E C 0.107 176.725 176.600 0.030 0.000 0.825 5 E CA -0.005 56.371 56.400 -0.040 0.000 1.333 5 E CB 0.808 30.470 29.700 -0.063 0.000 1.319 5 E HN 0.411 nan 8.360 nan 0.000 0.658 6 K N 1.331 121.697 120.400 -0.057 0.000 2.156 6 K HA 0.621 4.917 4.320 -0.040 0.000 0.254 6 K C -0.911 175.518 176.600 -0.284 0.000 0.950 6 K CA -0.500 55.583 56.287 -0.339 0.000 0.849 6 K CB 2.656 34.569 32.500 -0.979 0.000 1.100 6 K HN -0.059 nan 8.250 nan 0.000 0.434 7 I N 1.712 121.974 120.570 -0.514 0.000 2.656 7 I HA 0.278 4.424 4.170 -0.040 0.000 0.292 7 I C -1.520 174.219 176.117 -0.629 0.000 1.144 7 I CA -0.927 60.022 61.300 -0.584 0.000 1.038 7 I CB 1.314 38.775 38.000 -0.900 0.000 1.244 7 I HN 0.524 nan 8.210 nan 0.000 0.420 8 Y N 7.100 127.091 120.300 -0.515 0.000 2.359 8 Y HA 0.394 4.919 4.550 -0.041 0.000 0.334 8 Y C 0.109 175.840 175.900 -0.282 0.000 1.058 8 Y CA -0.474 57.331 58.100 -0.491 0.000 1.244 8 Y CB 0.776 38.722 38.460 -0.857 0.000 1.187 8 Y HN 0.201 nan 8.280 nan 0.000 0.510 9 I N 4.775 125.284 120.570 -0.101 0.000 2.359 9 I HA 0.069 4.215 4.170 -0.040 0.000 0.284 9 I C -0.719 175.519 176.117 0.201 0.000 1.018 9 I CA -1.199 60.106 61.300 0.008 0.000 1.173 9 I CB 0.386 38.213 38.000 -0.288 0.000 1.326 9 I HN 0.596 nan 8.210 nan 0.000 0.462 10 Y N 5.282 125.708 120.300 0.211 0.000 2.486 10 Y HA 0.531 5.056 4.550 -0.041 0.000 0.348 10 Y C 0.806 176.849 175.900 0.238 0.000 1.000 10 Y CA 0.452 58.683 58.100 0.218 0.000 1.253 10 Y CB 0.664 39.212 38.460 0.146 0.000 1.140 10 Y HN 0.783 nan 8.280 nan 0.000 0.526 11 G N 4.206 113.064 108.800 0.098 0.000 2.673 11 G HA2 0.200 4.136 3.960 -0.040 0.000 0.566 11 G HA3 0.200 4.136 3.960 -0.040 0.000 0.566 11 G C -0.931 174.104 174.900 0.224 0.000 1.170 11 G CA -0.515 44.713 45.100 0.213 0.000 1.242 11 G HN 1.045 nan 8.290 nan 0.000 0.568 12 A N 1.651 124.528 122.820 0.095 0.000 3.016 12 A HA 0.832 5.128 4.320 -0.040 0.000 0.303 12 A C 0.890 178.426 177.584 -0.079 0.000 1.507 12 A CA 0.713 52.685 52.037 -0.108 0.000 1.196 12 A CB -0.244 18.687 19.000 -0.114 0.000 1.169 12 A HN 2.233 nan 8.150 nan 0.000 0.544 13 S N -0.513 115.165 115.700 -0.036 0.000 2.840 13 S HA 0.696 5.143 4.470 -0.040 0.000 0.307 13 S C 1.199 175.813 174.600 0.024 0.000 1.180 13 S CA 0.002 58.215 58.200 0.022 0.000 0.846 13 S CB 0.664 63.934 63.200 0.116 0.000 1.233 13 S HN 0.873 nan 8.310 nan 0.000 0.548 14 G N 0.364 109.202 108.800 0.064 0.000 2.440 14 G HA2 -0.262 3.674 3.960 -0.040 0.000 0.218 14 G HA3 -0.262 3.674 3.960 -0.040 0.000 0.218 14 G C 1.253 176.242 174.900 0.148 0.000 1.154 14 G CA 1.616 46.766 45.100 0.084 0.000 0.767 14 G HN 0.926 nan 8.290 nan 0.000 0.552 15 H N 0.866 119.996 119.070 0.101 0.000 2.352 15 H HA -0.023 4.507 4.556 -0.043 0.000 0.299 15 H C 2.718 178.152 175.328 0.178 0.000 1.097 15 H CA 1.913 58.043 56.048 0.137 0.000 1.311 15 H CB -0.648 29.203 29.762 0.148 0.000 1.377 15 H HN 0.240 nan 8.280 nan 0.000 0.504 16 G N 0.486 109.403 108.800 0.195 0.000 2.476 16 G HA2 -0.314 3.622 3.960 -0.040 0.000 0.218 16 G HA3 -0.314 3.622 3.960 -0.040 0.000 0.218 16 G C 2.147 177.233 174.900 0.311 0.000 1.164 16 G CA 1.918 47.198 45.100 0.300 0.000 0.768 16 G HN 0.568 nan 8.290 nan 0.000 0.560 17 L N 1.027 122.339 121.223 0.148 0.000 2.046 17 L HA 0.108 4.424 4.340 -0.040 0.000 0.208 17 L C 3.306 180.231 176.870 0.091 0.000 1.077 17 L CA 2.726 57.646 54.840 0.134 0.000 0.747 17 L CB -1.702 40.382 42.059 0.042 0.000 0.896 17 L HN 0.623 nan 8.230 nan 0.000 0.432 18 V N -3.536 116.402 119.914 0.041 0.000 2.427 18 V HA -0.255 3.841 4.120 -0.040 0.000 0.248 18 V C 2.438 178.501 176.094 -0.051 0.000 1.051 18 V CA 1.774 64.074 62.300 -0.000 0.000 1.048 18 V CB -1.659 30.170 31.823 0.011 0.000 0.666 18 V HN 0.645 nan 8.190 nan 0.000 0.456 19 C N 0.654 119.893 119.300 -0.101 0.000 2.429 19 C HA -0.117 4.319 4.460 -0.040 0.000 0.277 19 C C 2.748 177.659 174.990 -0.131 0.000 1.262 19 C CA 1.674 60.596 59.018 -0.161 0.000 1.733 19 C CB -1.098 26.566 27.740 -0.125 0.000 2.010 19 C HN 0.812 nan 8.230 nan 0.000 0.483 20 E N 1.005 121.183 120.200 -0.036 0.000 2.085 20 E HA -0.257 4.069 4.350 -0.040 0.000 0.194 20 E C 1.416 177.990 176.600 -0.043 0.000 0.994 20 E CA 1.703 58.067 56.400 -0.061 0.000 0.801 20 E CB -0.164 29.581 29.700 0.075 0.000 0.743 20 E HN 0.515 nan 8.360 nan 0.000 0.453 21 D N -0.129 120.269 120.400 -0.003 0.000 2.144 21 D HA -0.132 4.484 4.640 -0.040 0.000 0.199 21 D C 2.030 178.341 176.300 0.018 0.000 0.984 21 D CA 0.994 55.002 54.000 0.012 0.000 0.834 21 D CB -0.071 40.744 40.800 0.025 0.000 0.955 21 D HN 0.120 nan 8.370 nan 0.000 0.465 22 V N 1.235 121.145 119.914 -0.006 0.000 2.307 22 V HA -0.212 3.884 4.120 -0.040 0.000 0.245 22 V C 2.530 178.593 176.094 -0.051 0.000 1.045 22 V CA 1.717 64.019 62.300 0.003 0.000 1.024 22 V CB -0.820 30.965 31.823 -0.064 0.000 0.651 22 V HN 0.174 nan 8.190 nan 0.000 0.449 23 A N -0.176 122.586 122.820 -0.097 0.000 1.908 23 A HA -0.248 4.048 4.320 -0.040 0.000 0.218 23 A C 2.310 179.948 177.584 0.090 0.000 1.181 23 A CA 2.036 54.051 52.037 -0.036 0.000 0.627 23 A CB -0.435 18.411 19.000 -0.258 0.000 0.818 23 A HN 0.543 nan 8.150 nan 0.000 0.445 24 K N -0.439 119.966 120.400 0.009 0.000 2.097 24 K HA -0.122 4.175 4.320 -0.040 0.000 0.205 24 K C 2.017 178.604 176.600 -0.021 0.000 1.050 24 K CA 1.035 57.328 56.287 0.009 0.000 0.938 24 K CB -0.286 32.209 32.500 -0.008 0.000 0.718 24 K HN 0.614 nan 8.250 nan 0.000 0.442 25 N N 1.254 119.927 118.700 -0.046 0.000 2.149 25 N HA -0.170 4.546 4.740 -0.040 0.000 0.188 25 N C 1.599 177.019 175.510 -0.151 0.000 1.019 25 N CA 1.209 54.180 53.050 -0.132 0.000 0.857 25 N CB 0.013 38.340 38.487 -0.267 0.000 0.997 25 N HN 0.193 nan 8.380 nan 0.000 0.426 26 M N -0.700 118.843 119.600 -0.096 0.000 2.630 26 M HA 0.050 4.506 4.480 -0.040 0.000 0.254 26 M C 1.175 177.401 176.300 -0.124 0.000 1.092 26 M CA 0.969 56.217 55.300 -0.088 0.000 1.087 26 M CB 0.375 32.975 32.600 -0.000 0.000 1.453 26 M HN 0.403 nan 8.290 nan 0.000 0.509 27 G N -0.759 107.985 108.800 -0.094 0.000 2.184 27 G HA2 -0.230 3.707 3.960 -0.040 0.000 0.206 27 G HA3 -0.230 3.707 3.960 -0.040 0.000 0.206 27 G C -0.247 174.552 174.900 -0.167 0.000 0.995 27 G CA -0.723 44.296 45.100 -0.136 0.000 0.651 27 G HN 0.382 nan 8.290 nan 0.000 0.511 28 Y N 0.507 120.746 120.300 -0.101 0.000 2.597 28 Y HA 0.382 4.908 4.550 -0.041 0.000 0.336 28 Y C 1.790 177.619 175.900 -0.119 0.000 1.216 28 Y CA 1.411 59.440 58.100 -0.117 0.000 1.463 28 Y CB 0.720 39.095 38.460 -0.142 0.000 1.303 28 Y HN 0.289 nan 8.280 nan 0.000 0.576 29 K N 1.462 121.879 120.400 0.028 0.000 2.276 29 K HA 0.406 4.703 4.320 -0.040 0.000 0.198 29 K C 0.589 177.153 176.600 -0.060 0.000 1.052 29 K CA 1.321 57.590 56.287 -0.031 0.000 0.984 29 K CB -0.246 32.221 32.500 -0.055 0.000 0.836 29 K HN 0.748 nan 8.250 nan 0.000 0.490 30 E N -0.457 119.686 120.200 -0.095 0.000 2.263 30 E HA 0.576 4.902 4.350 -0.040 0.000 0.268 30 E C -1.355 175.087 176.600 -0.262 0.000 0.884 30 E CA -0.561 55.735 56.400 -0.173 0.000 0.766 30 E CB 0.930 30.498 29.700 -0.220 0.000 1.196 30 E HN 0.411 nan 8.360 nan 0.000 0.416 31 C N 2.605 121.733 119.300 -0.286 0.000 2.319 31 C HA 0.684 5.120 4.460 -0.040 0.000 0.323 31 C C 0.069 174.784 174.990 -0.458 0.000 1.277 31 C CA -0.595 58.158 59.018 -0.443 0.000 1.517 31 C CB -0.603 26.835 27.740 -0.502 0.000 2.206 31 C HN 0.800 nan 8.230 nan 0.000 0.486 32 I N 3.999 124.279 120.570 -0.484 0.000 2.330 32 I HA 0.296 4.443 4.170 -0.040 0.000 0.286 32 I C -0.377 175.618 176.117 -0.204 0.000 1.025 32 I CA -0.065 61.063 61.300 -0.286 0.000 1.197 32 I CB 0.357 38.173 38.000 -0.307 0.000 1.358 32 I HN 0.469 nan 8.210 nan 0.000 0.467 33 F N 6.602 126.551 119.950 -0.001 0.000 2.484 33 F HA 0.360 4.862 4.527 -0.042 0.000 0.360 33 F C 0.271 176.090 175.800 0.032 0.000 1.101 33 F CA 0.076 58.085 58.000 0.015 0.000 1.251 33 F CB 0.522 39.517 39.000 -0.008 0.000 1.132 33 F HN 0.198 nan 8.300 nan 0.000 0.570 34 L N 3.169 124.491 121.223 0.165 0.000 2.362 34 L HA 0.605 4.922 4.340 -0.040 0.000 0.271 34 L C -0.698 175.925 176.870 -0.412 0.000 1.002 34 L CA -0.712 54.118 54.840 -0.017 0.000 0.818 34 L CB 2.085 44.200 42.059 0.094 0.000 1.298 34 L HN 0.551 nan 8.230 nan 0.000 0.420 35 D N -0.221 119.985 120.400 -0.322 0.000 2.713 35 D HA 0.060 4.676 4.640 -0.040 0.000 0.306 35 D C -1.485 174.738 176.300 -0.129 0.000 1.299 35 D CA -0.412 53.331 54.000 -0.429 0.000 0.823 35 D CB 2.317 43.097 40.800 -0.034 0.000 1.353 35 D HN 0.468 nan 8.370 nan 0.000 0.447 36 D N 0.561 120.837 120.400 -0.205 0.000 2.801 36 D HA 0.226 4.842 4.640 -0.040 0.000 0.232 36 D C -1.003 174.995 176.300 -0.504 0.000 1.128 36 D CA 0.271 54.134 54.000 -0.227 0.000 1.003 36 D CB -0.992 39.694 40.800 -0.190 0.000 1.110 36 D HN 0.082 nan 8.370 nan 0.000 0.477 37 F N -0.226 119.737 119.950 0.022 0.000 2.576 37 F HA 0.413 4.915 4.527 -0.041 0.000 0.313 37 F C 0.826 176.638 175.800 0.020 0.000 1.078 37 F CA -1.317 56.692 58.000 0.015 0.000 0.921 37 F CB 0.936 39.934 39.000 -0.003 0.000 1.232 37 F HN -0.173 nan 8.300 nan 0.000 0.459 38 K N 0.608 121.144 120.400 0.225 0.000 2.504 38 K HA 0.413 4.709 4.320 -0.040 0.000 0.278 38 K C 1.069 177.738 176.600 0.115 0.000 1.025 38 K CA 0.648 57.013 56.287 0.131 0.000 1.093 38 K CB -1.025 31.535 32.500 0.100 0.000 0.873 38 K HN 1.666 nan 8.250 nan 0.000 0.483 39 G N 1.115 109.968 108.800 0.088 0.000 2.217 39 G HA2 -0.244 3.692 3.960 -0.040 0.000 0.246 39 G HA3 -0.244 3.692 3.960 -0.040 0.000 0.246 39 G C 0.659 175.611 174.900 0.086 0.000 0.990 39 G CA 1.129 46.273 45.100 0.074 0.000 0.627 39 G HN 1.732 nan 8.290 nan 0.000 0.522 40 M N -1.092 118.574 119.600 0.111 0.000 2.687 40 M HA 0.545 5.001 4.480 -0.040 0.000 0.413 40 M C 0.017 176.386 176.300 0.115 0.000 1.216 40 M CA -0.473 54.897 55.300 0.117 0.000 0.871 40 M CB 0.430 33.109 32.600 0.131 0.000 1.481 40 M HN -0.003 nan 8.290 nan 0.000 0.521 41 K N 1.470 121.936 120.400 0.111 0.000 2.258 41 K HA 0.317 4.613 4.320 -0.040 0.000 0.264 41 K C -0.585 176.122 176.600 0.179 0.000 1.007 41 K CA -0.510 55.862 56.287 0.143 0.000 0.941 41 K CB 1.046 33.614 32.500 0.113 0.000 0.966 41 K HN 0.246 nan 8.250 nan 0.000 0.480 42 F N 2.750 122.813 119.950 0.188 0.000 2.538 42 F HA -0.005 4.500 4.527 -0.038 0.000 0.371 42 F C -0.088 175.763 175.800 0.085 0.000 1.087 42 F CA 0.401 58.496 58.000 0.158 0.000 1.250 42 F CB 0.486 39.621 39.000 0.226 0.000 1.110 42 F HN 0.370 nan 8.300 nan 0.000 0.570 43 E N 3.521 123.172 120.200 -0.916 0.000 2.317 43 E HA 0.183 4.509 4.350 -0.040 0.000 0.270 43 E C 0.361 176.408 176.600 -0.922 0.000 0.885 43 E CA -0.591 55.377 56.400 -0.721 0.000 0.760 43 E CB 1.816 31.348 29.700 -0.280 0.000 1.227 43 E HN 0.628 nan 8.360 nan 0.000 0.434 44 S N 0.619 116.031 115.700 -0.480 0.000 2.387 44 S HA -0.139 4.308 4.470 -0.040 0.000 0.230 44 S C 1.458 176.062 174.600 0.007 0.000 1.035 44 S CA 2.074 60.186 58.200 -0.148 0.000 1.014 44 S CB -0.079 63.093 63.200 -0.047 0.000 0.836 44 S HN 0.647 nan 8.310 nan 0.000 0.466 45 T N -0.028 114.502 114.554 -0.040 0.000 3.206 45 T HA 0.407 4.733 4.350 -0.040 0.000 0.253 45 T C 0.352 175.089 174.700 0.062 0.000 1.042 45 T CA -0.272 61.851 62.100 0.038 0.000 0.931 45 T CB -0.478 68.393 68.868 0.006 0.000 1.029 45 T HN 0.113 nan 8.240 nan 0.000 0.564 46 L N 2.084 123.319 121.223 0.020 0.000 2.543 46 L HA 0.204 4.520 4.340 -0.040 0.000 0.285 46 L C -1.899 175.071 176.870 0.167 0.000 1.236 46 L CA -1.655 53.199 54.840 0.024 0.000 0.871 46 L CB -0.062 41.869 42.059 -0.213 0.000 1.121 46 L HN 0.065 nan 8.230 nan 0.000 0.501 47 P HA 0.059 nan 4.420 nan 0.000 0.265 47 P C -0.531 176.800 177.300 0.052 0.000 1.193 47 P CA -0.040 63.114 63.100 0.090 0.000 0.765 47 P CB 0.347 32.088 31.700 0.068 0.000 0.823 48 K N 3.051 123.460 120.400 0.015 0.000 2.378 48 K HA 0.270 4.566 4.320 -0.040 0.000 0.288 48 K C -0.700 175.719 176.600 -0.302 0.000 1.057 48 K CA 0.305 56.690 56.287 0.163 0.000 0.971 48 K CB -0.754 31.914 32.500 0.280 0.000 0.975 48 K HN 0.473 nan 8.250 nan 0.000 0.475 49 Y N 0.187 120.659 120.300 0.287 0.000 2.609 49 Y HA 0.309 4.835 4.550 -0.040 0.000 0.342 49 Y C 0.028 176.017 175.900 0.148 0.000 1.058 49 Y CA -1.570 56.573 58.100 0.072 0.000 1.055 49 Y CB 1.554 39.835 38.460 -0.297 0.000 1.292 49 Y HN 0.667 nan 8.280 nan 0.000 0.476 50 D N 0.951 121.530 120.400 0.297 0.000 2.478 50 D HA 0.087 4.703 4.640 -0.040 0.000 0.234 50 D C -0.929 175.467 176.300 0.159 0.000 1.154 50 D CA 1.072 55.242 54.000 0.284 0.000 0.874 50 D CB 0.213 41.160 40.800 0.244 0.000 1.198 50 D HN 0.171 nan 8.370 nan 0.000 0.455 51 F N 0.664 120.716 119.950 0.170 0.000 2.556 51 F HA 0.558 5.060 4.527 -0.041 0.000 0.327 51 F C -0.220 175.682 175.800 0.169 0.000 1.059 51 F CA -1.012 57.079 58.000 0.152 0.000 0.953 51 F CB 1.346 40.380 39.000 0.057 0.000 1.227 51 F HN 0.112 nan 8.300 nan 0.000 0.478 52 F N 2.087 122.145 119.950 0.180 0.000 2.578 52 F HA 0.662 5.161 4.527 -0.046 0.000 0.311 52 F C -1.221 174.693 175.800 0.190 0.000 1.094 52 F CA -1.211 56.865 58.000 0.127 0.000 0.923 52 F CB 1.390 40.402 39.000 0.019 0.000 1.230 52 F HN 0.235 nan 8.300 nan 0.000 0.450 53 I N 5.231 125.468 120.570 -0.555 0.000 2.306 53 I HA 0.408 4.554 4.170 -0.040 0.000 0.288 53 I C 0.016 176.086 176.117 -0.077 0.000 1.036 53 I CA -0.404 60.797 61.300 -0.165 0.000 1.221 53 I CB 1.429 39.350 38.000 -0.131 0.000 1.385 53 I HN 0.727 nan 8.210 nan 0.000 0.472 54 A N 8.483 131.476 122.820 0.289 0.000 3.215 54 A HA 0.598 4.894 4.320 -0.040 0.000 0.269 54 A C 0.004 177.929 177.584 0.567 0.000 1.517 54 A CA -0.169 52.145 52.037 0.461 0.000 1.221 54 A CB -0.586 18.626 19.000 0.354 0.000 1.160 54 A HN 0.672 nan 8.150 nan 0.000 0.620 55 I N 0.546 121.366 120.570 0.417 0.000 2.410 55 I HA 0.279 4.425 4.170 -0.040 0.000 0.286 55 I C 1.450 177.602 176.117 0.060 0.000 1.009 55 I CA -0.617 60.830 61.300 0.245 0.000 1.111 55 I CB 2.036 40.143 38.000 0.179 0.000 1.262 55 I HN 0.448 nan 8.210 nan 0.000 0.443 56 G N 5.232 113.964 108.800 -0.113 0.000 2.408 56 G HA2 -0.195 3.741 3.960 -0.040 0.000 0.217 56 G HA3 -0.195 3.741 3.960 -0.040 0.000 0.217 56 G C 0.841 175.747 174.900 0.009 0.000 1.150 56 G CA 0.086 45.050 45.100 -0.226 0.000 0.776 56 G HN 0.661 nan 8.290 nan 0.000 0.542 57 N N 1.155 119.869 118.700 0.024 0.000 2.434 57 N HA -0.035 4.681 4.740 -0.040 0.000 0.268 57 N C 0.747 176.283 175.510 0.044 0.000 1.256 57 N CA -0.154 52.912 53.050 0.027 0.000 0.914 57 N CB 0.374 38.862 38.487 0.001 0.000 1.088 57 N HN 0.028 nan 8.380 nan 0.000 0.478 58 N N 3.638 122.386 118.700 0.080 0.000 2.104 58 N HA -0.202 4.514 4.740 -0.040 0.000 0.190 58 N C 1.601 177.100 175.510 -0.019 0.000 1.024 58 N CA 1.946 55.054 53.050 0.097 0.000 0.853 58 N CB -0.440 38.139 38.487 0.154 0.000 1.008 58 N HN 0.832 nan 8.380 nan 0.000 0.424 59 E N 1.173 121.344 120.200 -0.047 0.000 2.072 59 E HA -0.005 4.321 4.350 -0.040 0.000 0.190 59 E C 2.119 178.635 176.600 -0.141 0.000 0.982 59 E CA 0.939 57.272 56.400 -0.112 0.000 0.803 59 E CB -0.732 28.922 29.700 -0.077 0.000 0.755 59 E HN 0.387 nan 8.360 nan 0.000 0.453 60 I N -0.324 120.194 120.570 -0.087 0.000 2.353 60 I HA -0.133 4.013 4.170 -0.040 0.000 0.248 60 I C 2.889 178.945 176.117 -0.103 0.000 1.119 60 I CA 1.387 62.637 61.300 -0.083 0.000 1.417 60 I CB -0.138 37.844 38.000 -0.031 0.000 1.078 60 I HN 0.207 nan 8.210 nan 0.000 0.421 61 R N 1.544 122.007 120.500 -0.061 0.000 2.091 61 R HA -0.244 4.072 4.340 -0.040 0.000 0.238 61 R C 2.341 178.566 176.300 -0.126 0.000 1.136 61 R CA 1.826 57.917 56.100 -0.015 0.000 0.959 61 R CB -0.144 30.220 30.300 0.107 0.000 0.856 61 R HN 0.205 nan 8.270 nan 0.000 0.437 62 K N 0.569 120.699 120.400 -0.451 0.000 2.026 62 K HA -0.173 4.123 4.320 -0.040 0.000 0.208 62 K C 1.882 178.210 176.600 -0.454 0.000 1.048 62 K CA 1.718 57.396 56.287 -1.015 0.000 0.929 62 K CB 0.046 31.768 32.500 -1.297 0.000 0.713 62 K HN 0.108 nan 8.250 nan 0.000 0.439 63 K N 0.303 120.521 120.400 -0.305 0.000 2.063 63 K HA -0.119 4.177 4.320 -0.040 0.000 0.208 63 K C 2.048 178.526 176.600 -0.204 0.000 1.048 63 K CA 1.361 57.522 56.287 -0.210 0.000 0.928 63 K CB -0.068 32.331 32.500 -0.168 0.000 0.713 63 K HN 0.182 nan 8.250 nan 0.000 0.442 64 I N 0.068 120.496 120.570 -0.237 0.000 2.353 64 I HA -0.236 3.911 4.170 -0.040 0.000 0.248 64 I C 2.189 178.118 176.117 -0.313 0.000 1.119 64 I CA 1.241 62.318 61.300 -0.372 0.000 1.417 64 I CB -1.031 36.643 38.000 -0.544 0.000 1.078 64 I HN 0.173 nan 8.210 nan 0.000 0.421 65 Y N 2.362 122.502 120.300 -0.266 0.000 2.081 65 Y HA -0.406 4.121 4.550 -0.039 0.000 0.280 65 Y C 3.008 178.812 175.900 -0.159 0.000 1.163 65 Y CA 3.404 61.412 58.100 -0.152 0.000 1.135 65 Y CB -0.492 38.012 38.460 0.072 0.000 0.970 65 Y HN 0.299 nan 8.280 nan 0.000 0.498 66 Q N 0.297 120.166 119.800 0.115 0.000 2.045 66 Q HA -0.254 4.063 4.340 -0.040 0.000 0.206 66 Q C 2.291 178.232 176.000 -0.099 0.000 0.991 66 Q CA 3.148 58.968 55.803 0.029 0.000 0.851 66 Q CB -1.556 27.162 28.738 -0.033 0.000 0.911 66 Q HN 0.660 nan 8.270 nan 0.000 0.418 67 K N 0.507 120.795 120.400 -0.187 0.000 2.032 67 K HA 0.025 4.321 4.320 -0.040 0.000 0.209 67 K C 2.236 178.642 176.600 -0.325 0.000 1.048 67 K CA 1.561 57.710 56.287 -0.231 0.000 0.927 67 K CB -0.786 31.544 32.500 -0.284 0.000 0.712 67 K HN 0.683 nan 8.250 nan 0.000 0.441 68 I N 0.398 120.637 120.570 -0.553 0.000 2.202 68 I HA -0.217 3.930 4.170 -0.040 0.000 0.242 68 I C 2.889 178.816 176.117 -0.317 0.000 1.091 68 I CA 1.410 62.325 61.300 -0.642 0.000 1.368 68 I CB -0.204 37.249 38.000 -0.911 0.000 1.058 68 I HN 0.436 nan 8.210 nan 0.000 0.410 69 S N 0.736 116.241 115.700 -0.326 0.000 2.365 69 S HA -0.260 4.186 4.470 -0.040 0.000 0.225 69 S C 1.848 176.370 174.600 -0.130 0.000 1.039 69 S CA 1.835 59.904 58.200 -0.219 0.000 1.033 69 S CB -0.271 62.828 63.200 -0.168 0.000 0.887 69 S HN 0.439 nan 8.310 nan 0.000 0.447 70 E N 0.311 120.447 120.200 -0.106 0.000 2.409 70 E HA -0.029 4.297 4.350 -0.040 0.000 0.198 70 E C 1.050 177.593 176.600 -0.095 0.000 1.024 70 E CA 0.694 57.048 56.400 -0.077 0.000 0.861 70 E CB -0.163 29.506 29.700 -0.052 0.000 0.788 70 E HN 0.558 nan 8.360 nan 0.000 0.521 71 N N -0.480 118.153 118.700 -0.110 0.000 2.370 71 N HA 0.068 4.784 4.740 -0.040 0.000 0.198 71 N C 0.483 175.681 175.510 -0.520 0.000 1.156 71 N CA 0.497 53.431 53.050 -0.193 0.000 0.839 71 N CB 1.015 39.550 38.487 0.079 0.000 0.989 71 N HN 0.188 nan 8.380 nan 0.000 0.468 72 G N -0.303 108.288 108.800 -0.349 0.000 2.160 72 G HA2 -0.285 3.652 3.960 -0.040 0.000 0.251 72 G HA3 -0.285 3.652 3.960 -0.040 0.000 0.251 72 G C -0.193 174.507 174.900 -0.334 0.000 1.008 72 G CA -0.119 44.786 45.100 -0.324 0.000 0.724 72 G HN 0.198 nan 8.290 nan 0.000 0.514 73 F N 0.056 119.949 119.950 -0.095 0.000 2.378 73 F HA 0.611 5.114 4.527 -0.040 0.000 0.325 73 F C 0.833 176.606 175.800 -0.046 0.000 1.097 73 F CA -1.144 56.815 58.000 -0.068 0.000 1.079 73 F CB 1.178 39.969 39.000 -0.349 0.000 1.240 73 F HN -0.013 nan 8.300 nan 0.000 0.519 74 K N 2.687 123.289 120.400 0.337 0.000 2.227 74 K HA 0.504 4.800 4.320 -0.040 0.000 0.280 74 K C -1.134 175.607 176.600 0.235 0.000 1.041 74 K CA -0.248 56.172 56.287 0.222 0.000 0.905 74 K CB 0.401 33.041 32.500 0.233 0.000 1.068 74 K HN 0.590 nan 8.250 nan 0.000 0.470 75 I N 6.519 127.142 120.570 0.088 0.000 2.337 75 I HA 0.104 4.250 4.170 -0.040 0.000 0.285 75 I C 0.432 176.657 176.117 0.179 0.000 1.041 75 I CA -1.031 60.316 61.300 0.079 0.000 1.199 75 I CB 1.133 38.988 38.000 -0.242 0.000 1.370 75 I HN 0.385 nan 8.210 nan 0.000 0.470 76 V N 3.414 123.496 119.914 0.280 0.000 3.385 76 V HA 0.412 4.509 4.120 -0.040 0.000 0.301 76 V C 0.272 176.586 176.094 0.367 0.000 1.082 76 V CA -0.677 61.790 62.300 0.279 0.000 1.085 76 V CB 0.684 32.665 31.823 0.264 0.000 1.152 76 V HN 0.592 nan 8.190 nan 0.000 0.465 77 N N 1.470 120.327 118.700 0.261 0.000 2.479 77 N HA 0.506 5.222 4.740 -0.040 0.000 0.285 77 N C -0.816 174.734 175.510 0.066 0.000 1.075 77 N CA -0.277 52.921 53.050 0.247 0.000 0.967 77 N CB 1.366 39.948 38.487 0.159 0.000 1.137 77 N HN 0.681 nan 8.380 nan 0.000 0.472 78 L N 3.193 124.307 121.223 -0.182 0.000 2.262 78 L HA 0.511 4.827 4.340 -0.040 0.000 0.288 78 L C -0.244 176.537 176.870 -0.149 0.000 1.035 78 L CA -0.366 54.279 54.840 -0.325 0.000 0.820 78 L CB 0.564 42.137 42.059 -0.810 0.000 1.204 78 L HN 0.336 nan 8.230 nan 0.000 0.424 79 I N 2.808 123.343 120.570 -0.059 0.000 2.439 79 I HA 0.243 4.389 4.170 -0.040 0.000 0.283 79 I C 0.103 176.217 176.117 -0.006 0.000 1.023 79 I CA -0.625 60.671 61.300 -0.006 0.000 1.100 79 I CB 1.544 39.553 38.000 0.014 0.000 1.238 79 I HN 0.546 nan 8.210 nan 0.000 0.445 80 H N 6.277 125.307 119.070 -0.066 0.000 2.897 80 H HA 0.098 4.632 4.556 -0.037 0.000 0.347 80 H C 0.568 175.855 175.328 -0.069 0.000 1.068 80 H CA 0.866 56.865 56.048 -0.081 0.000 1.426 80 H CB 1.311 31.007 29.762 -0.110 0.000 1.410 80 H HN 0.581 nan 8.280 nan 0.000 0.597 81 K N 1.797 121.946 120.400 -0.418 0.000 2.360 81 K HA -0.097 4.199 4.320 -0.040 0.000 0.201 81 K C 1.860 178.444 176.600 -0.027 0.000 1.046 81 K CA 1.223 57.396 56.287 -0.190 0.000 0.945 81 K CB 0.239 32.599 32.500 -0.235 0.000 0.750 81 K HN 0.508 nan 8.250 nan 0.000 0.464 82 S N 0.070 115.848 115.700 0.131 0.000 2.558 82 S HA 0.162 4.609 4.470 -0.040 0.000 0.217 82 S C 0.793 175.473 174.600 0.133 0.000 0.975 82 S CA -0.346 57.922 58.200 0.112 0.000 0.912 82 S CB 0.087 63.198 63.200 -0.148 0.000 0.776 82 S HN 0.180 nan 8.310 nan 0.000 0.526 83 A N 1.699 124.590 122.820 0.118 0.000 2.477 83 A HA 0.565 4.861 4.320 -0.040 0.000 0.246 83 A C -0.112 177.526 177.584 0.091 0.000 1.078 83 A CA -0.283 51.816 52.037 0.104 0.000 0.770 83 A CB -0.021 19.027 19.000 0.081 0.000 1.011 83 A HN 0.596 nan 8.150 nan 0.000 0.494 84 L N 3.507 124.786 121.223 0.093 0.000 2.280 84 L HA 0.463 4.779 4.340 -0.040 0.000 0.287 84 L C -0.703 176.201 176.870 0.057 0.000 1.023 84 L CA -0.041 54.843 54.840 0.073 0.000 0.819 84 L CB 1.046 43.151 42.059 0.076 0.000 1.212 84 L HN 0.588 nan 8.230 nan 0.000 0.420 85 I N 2.342 122.940 120.570 0.046 0.000 2.410 85 I HA 0.176 4.322 4.170 -0.040 0.000 0.286 85 I C 0.468 176.606 176.117 0.035 0.000 1.009 85 I CA -0.353 60.971 61.300 0.040 0.000 1.111 85 I CB 1.984 40.007 38.000 0.037 0.000 1.262 85 I HN 0.511 nan 8.210 nan 0.000 0.443 86 S N 8.069 123.790 115.700 0.036 0.000 2.558 86 S HA 0.092 4.539 4.470 -0.040 0.000 0.293 86 S C -0.938 173.678 174.600 0.026 0.000 1.292 86 S CA -0.785 57.434 58.200 0.031 0.000 1.063 86 S CB 0.657 63.879 63.200 0.036 0.000 0.831 86 S HN 0.494 nan 8.310 nan 0.000 0.499 87 P HA -0.088 nan 4.420 nan 0.000 0.221 87 P C 1.012 178.323 177.300 0.018 0.000 1.145 87 P CA 1.217 64.328 63.100 0.018 0.000 0.795 87 P CB -0.208 31.500 31.700 0.014 0.000 0.775 88 S N -2.003 113.708 115.700 0.020 0.000 2.556 88 S HA 0.385 4.831 4.470 -0.040 0.000 0.216 88 S C 1.072 175.687 174.600 0.024 0.000 0.970 88 S CA -0.273 57.939 58.200 0.020 0.000 0.912 88 S CB -0.494 62.717 63.200 0.018 0.000 0.790 88 S HN 0.156 nan 8.310 nan 0.000 0.504 89 A N 1.514 124.350 122.820 0.027 0.000 2.386 89 A HA 0.656 4.952 4.320 -0.040 0.000 0.248 89 A C -0.129 177.470 177.584 0.024 0.000 1.082 89 A CA -0.399 51.655 52.037 0.028 0.000 0.789 89 A CB -0.040 18.979 19.000 0.031 0.000 1.025 89 A HN 0.550 nan 8.150 nan 0.000 0.490 90 I N 1.660 122.243 120.570 0.021 0.000 2.382 90 I HA 0.336 4.482 4.170 -0.040 0.000 0.286 90 I C -0.913 175.215 176.117 0.018 0.000 1.002 90 I CA -0.446 60.865 61.300 0.019 0.000 1.135 90 I CB 1.886 39.895 38.000 0.015 0.000 1.288 90 I HN 0.251 nan 8.210 nan 0.000 0.448 91 V N 5.869 125.796 119.914 0.022 0.000 2.378 91 V HA 0.270 4.366 4.120 -0.040 0.000 0.288 91 V C 0.145 176.255 176.094 0.027 0.000 1.016 91 V CA -0.872 61.443 62.300 0.024 0.000 0.840 91 V CB 1.540 33.383 31.823 0.033 0.000 0.994 91 V HN 0.570 nan 8.190 nan 0.000 0.431 92 E N 3.671 123.882 120.200 0.019 0.000 2.465 92 E HA 0.076 4.402 4.350 -0.040 0.000 0.260 92 E C 0.077 176.706 176.600 0.048 0.000 0.980 92 E CA 0.207 56.621 56.400 0.024 0.000 0.927 92 E CB 0.885 30.587 29.700 0.005 0.000 0.934 92 E HN 0.646 nan 8.360 nan 0.000 0.459 93 E N 2.264 122.496 120.200 0.053 0.000 2.331 93 E HA 0.057 4.383 4.350 -0.040 0.000 0.272 93 E C -0.188 176.466 176.600 0.090 0.000 1.036 93 E CA -0.478 55.963 56.400 0.068 0.000 0.864 93 E CB 0.449 30.183 29.700 0.057 0.000 1.035 93 E HN 0.291 nan 8.360 nan 0.000 0.408 94 N N 1.291 120.057 118.700 0.111 0.000 2.688 94 N HA -0.231 4.486 4.740 -0.040 0.000 0.258 94 N C -0.743 174.862 175.510 0.158 0.000 1.016 94 N CA 1.059 54.191 53.050 0.136 0.000 0.747 94 N CB -0.818 37.739 38.487 0.116 0.000 0.895 94 N HN 0.578 nan 8.380 nan 0.000 0.543 95 A N -0.888 122.042 122.820 0.183 0.000 2.610 95 A HA 0.616 4.912 4.320 -0.040 0.000 0.291 95 A C 1.426 179.181 177.584 0.286 0.000 1.116 95 A CA 0.624 52.797 52.037 0.226 0.000 0.963 95 A CB -0.007 19.052 19.000 0.098 0.000 1.220 95 A HN 1.105 nan 8.150 nan 0.000 0.530 96 G N 0.236 109.219 108.800 0.306 0.000 2.225 96 G HA2 -0.251 3.685 3.960 -0.040 0.000 0.267 96 G HA3 -0.251 3.685 3.960 -0.040 0.000 0.267 96 G C 0.071 175.117 174.900 0.245 0.000 1.024 96 G CA 0.637 45.880 45.100 0.237 0.000 0.784 96 G HN 0.577 nan 8.290 nan 0.000 0.507 97 I N -0.164 120.600 120.570 0.322 0.000 2.395 97 I HA 0.410 4.557 4.170 -0.040 0.000 0.289 97 I C 0.462 176.825 176.117 0.411 0.000 1.023 97 I CA -0.898 60.555 61.300 0.256 0.000 1.350 97 I CB 1.325 39.401 38.000 0.126 0.000 1.409 97 I HN 0.113 nan 8.210 nan 0.000 0.507 98 L N 8.698 130.152 121.223 0.386 0.000 2.272 98 L HA 0.552 4.869 4.340 -0.040 0.000 0.289 98 L C -0.705 176.237 176.870 0.120 0.000 1.032 98 L CA 0.097 55.082 54.840 0.242 0.000 0.810 98 L CB 0.686 42.945 42.059 0.333 0.000 1.205 98 L HN 0.382 nan 8.230 nan 0.000 0.422 99 I N 6.258 126.862 120.570 0.057 0.000 2.420 99 I HA 0.303 4.449 4.170 -0.040 0.000 0.282 99 I C -0.135 176.010 176.117 0.047 0.000 1.019 99 I CA -0.524 60.811 61.300 0.058 0.000 1.130 99 I CB 1.453 39.487 38.000 0.057 0.000 1.262 99 I HN 0.535 nan 8.210 nan 0.000 0.454 100 M N 6.177 125.802 119.600 0.042 0.000 2.114 100 M HA 0.378 4.835 4.480 -0.040 0.000 0.293 100 M C -2.286 173.979 176.300 -0.059 0.000 1.201 100 M CA -2.164 53.135 55.300 -0.002 0.000 1.107 100 M CB -0.398 32.210 32.600 0.013 0.000 1.405 100 M HN 0.076 nan 8.290 nan 0.000 0.486 101 P HA -0.063 nan 4.420 nan 0.000 0.262 101 P C -0.790 176.432 177.300 -0.129 0.000 1.182 101 P CA 0.611 63.413 63.100 -0.497 0.000 0.761 101 P CB -0.055 31.220 31.700 -0.709 0.000 0.795 102 Y N -0.721 119.564 120.300 -0.025 0.000 4.729 102 Y HA -0.199 4.321 4.550 -0.050 0.000 0.239 102 Y C 0.584 176.487 175.900 0.005 0.000 1.043 102 Y CA -0.141 57.957 58.100 -0.003 0.000 2.045 102 Y CB -2.516 35.931 38.460 -0.022 0.000 1.599 102 Y HN 0.089 nan 8.280 nan 0.000 0.655 103 V N 0.979 120.978 119.914 0.141 0.000 2.763 103 V HA 0.224 4.320 4.120 -0.040 0.000 0.306 103 V C 0.738 176.889 176.094 0.095 0.000 1.059 103 V CA -0.248 62.111 62.300 0.097 0.000 1.138 103 V CB 1.294 33.160 31.823 0.072 0.000 0.940 103 V HN -0.003 nan 8.190 nan 0.000 0.489 104 V N 6.128 126.084 119.914 0.070 0.000 2.540 104 V HA 0.528 4.624 4.120 -0.040 0.000 0.302 104 V C -0.289 175.832 176.094 0.045 0.000 1.035 104 V CA -0.438 61.898 62.300 0.060 0.000 0.873 104 V CB 1.799 33.652 31.823 0.051 0.000 0.992 104 V HN 0.655 nan 8.190 nan 0.000 0.428 105 I N 4.588 125.185 120.570 0.045 0.000 2.410 105 I HA 0.449 4.595 4.170 -0.040 0.000 0.286 105 I C -0.189 175.954 176.117 0.044 0.000 1.009 105 I CA -0.378 60.944 61.300 0.038 0.000 1.111 105 I CB 1.635 39.656 38.000 0.036 0.000 1.262 105 I HN 0.547 nan 8.210 nan 0.000 0.443 106 N N 3.287 122.017 118.700 0.050 0.000 2.491 106 N HA 0.524 5.240 4.740 -0.040 0.000 0.279 106 N C -0.020 175.539 175.510 0.082 0.000 1.236 106 N CA -0.512 52.581 53.050 0.072 0.000 0.982 106 N CB 1.119 39.668 38.487 0.103 0.000 1.194 106 N HN 0.652 nan 8.380 nan 0.000 0.582 107 A N 0.355 123.228 122.820 0.089 0.000 2.584 107 A HA -0.028 4.268 4.320 -0.040 0.000 0.239 107 A C 0.646 178.279 177.584 0.081 0.000 1.043 107 A CA 0.531 52.609 52.037 0.068 0.000 0.756 107 A CB -0.480 18.544 19.000 0.040 0.000 0.963 107 A HN 0.758 nan 8.150 nan 0.000 0.511 108 K N -0.701 119.731 120.400 0.052 0.000 3.495 108 K HA -0.253 4.043 4.320 -0.040 0.000 0.315 108 K C 0.613 177.238 176.600 0.042 0.000 1.301 108 K CA 0.852 57.166 56.287 0.046 0.000 0.985 108 K CB -2.296 30.233 32.500 0.047 0.000 1.244 108 K HN 1.356 nan 8.250 nan 0.000 0.433 109 A N 1.313 124.159 122.820 0.043 0.000 2.425 109 A HA 0.494 4.790 4.320 -0.040 0.000 0.242 109 A C 0.387 177.981 177.584 0.018 0.000 1.077 109 A CA 0.743 52.794 52.037 0.024 0.000 0.781 109 A CB 0.246 19.257 19.000 0.018 0.000 1.020 109 A HN 0.360 nan 8.150 nan 0.000 0.494 110 K N 2.059 122.464 120.400 0.009 0.000 2.376 110 K HA 0.623 4.919 4.320 -0.040 0.000 0.257 110 K C -0.995 175.604 176.600 -0.002 0.000 0.939 110 K CA -0.579 55.711 56.287 0.005 0.000 0.809 110 K CB 1.069 33.570 32.500 0.003 0.000 1.121 110 K HN 0.596 nan 8.250 nan 0.000 0.425 111 I N 3.008 123.577 120.570 -0.002 0.000 2.355 111 I HA 0.339 4.485 4.170 -0.040 0.000 0.288 111 I C 0.259 176.359 176.117 -0.029 0.000 0.999 111 I CA -1.023 60.271 61.300 -0.010 0.000 1.163 111 I CB 0.992 38.994 38.000 0.004 0.000 1.316 111 I HN 0.800 nan 8.210 nan 0.000 0.454 112 E N 4.669 124.834 120.200 -0.058 0.000 2.292 112 E HA 0.268 4.594 4.350 -0.040 0.000 0.258 112 E C -0.052 176.439 176.600 -0.182 0.000 1.115 112 E CA -0.942 55.400 56.400 -0.097 0.000 0.929 112 E CB 1.332 30.974 29.700 -0.096 0.000 1.161 112 E HN 0.458 nan 8.360 nan 0.000 0.453 113 K N -0.417 119.827 120.400 -0.260 0.000 2.485 113 K HA 0.082 4.379 4.320 -0.040 0.000 0.277 113 K C 0.711 176.813 176.600 -0.829 0.000 0.990 113 K CA 0.478 56.510 56.287 -0.425 0.000 0.994 113 K CB 0.124 32.359 32.500 -0.441 0.000 0.906 113 K HN 0.696 nan 8.250 nan 0.000 0.488 114 G N 0.939 109.322 108.800 -0.695 0.000 2.168 114 G HA2 -0.264 3.672 3.960 -0.040 0.000 0.263 114 G HA3 -0.264 3.672 3.960 -0.040 0.000 0.263 114 G C 0.114 174.797 174.900 -0.362 0.000 0.977 114 G CA 0.160 44.800 45.100 -0.767 0.000 0.659 114 G HN 0.522 nan 8.290 nan 0.000 0.533 115 V N 1.032 120.806 119.914 -0.233 0.000 2.740 115 V HA 0.381 4.477 4.120 -0.040 0.000 0.303 115 V C 1.073 177.186 176.094 0.032 0.000 1.054 115 V CA 0.196 62.455 62.300 -0.069 0.000 1.106 115 V CB 1.388 33.182 31.823 -0.048 0.000 0.957 115 V HN 0.308 nan 8.190 nan 0.000 0.486 116 I N 5.637 126.236 120.570 0.047 0.000 2.339 116 I HA 0.375 4.521 4.170 -0.040 0.000 0.290 116 I C -0.484 175.695 176.117 0.103 0.000 0.994 116 I CA -0.265 61.068 61.300 0.055 0.000 1.191 116 I CB 1.216 39.105 38.000 -0.186 0.000 1.343 116 I HN 0.345 nan 8.210 nan 0.000 0.458 117 L N 6.587 127.874 121.223 0.106 0.000 2.301 117 L HA 0.420 4.736 4.340 -0.040 0.000 0.278 117 L C 0.102 177.039 176.870 0.111 0.000 1.022 117 L CA -0.440 54.461 54.840 0.100 0.000 0.854 117 L CB 0.608 42.709 42.059 0.070 0.000 1.226 117 L HN 0.589 nan 8.230 nan 0.000 0.429 118 N N 0.925 119.710 118.700 0.141 0.000 2.379 118 N HA 0.206 4.922 4.740 -0.040 0.000 0.260 118 N C -0.205 175.360 175.510 0.092 0.000 1.254 118 N CA -0.255 52.884 53.050 0.148 0.000 0.958 118 N CB 1.109 39.738 38.487 0.237 0.000 1.208 118 N HN 0.393 nan 8.380 nan 0.000 0.532 119 T N 1.518 116.119 114.554 0.079 0.000 2.849 119 T HA -0.033 4.293 4.350 -0.040 0.000 0.289 119 T C 0.655 175.394 174.700 0.065 0.000 1.010 119 T CA 0.636 62.768 62.100 0.054 0.000 1.161 119 T CB -0.234 68.661 68.868 0.045 0.000 0.989 119 T HN 0.541 nan 8.240 nan 0.000 0.523 120 S N 0.762 116.512 115.700 0.084 0.000 3.476 120 S HA -0.200 4.246 4.470 -0.040 0.000 0.309 120 S C 0.815 175.445 174.600 0.050 0.000 1.222 120 S CA 0.767 59.018 58.200 0.085 0.000 0.922 120 S CB -1.986 61.258 63.200 0.074 0.000 1.023 120 S HN 1.162 nan 8.310 nan 0.000 0.591 121 S N -0.081 115.647 115.700 0.047 0.000 2.593 121 S HA 0.652 5.098 4.470 -0.040 0.000 0.269 121 S C 0.071 174.687 174.600 0.028 0.000 1.334 121 S CA -0.563 57.654 58.200 0.027 0.000 1.015 121 S CB 1.558 64.774 63.200 0.026 0.000 0.912 121 S HN 0.423 nan 8.310 nan 0.000 0.541 122 V N 2.128 122.049 119.914 0.011 0.000 2.638 122 V HA 0.419 4.515 4.120 -0.040 0.000 0.306 122 V C -0.911 175.182 176.094 -0.003 0.000 1.052 122 V CA -0.786 61.520 62.300 0.010 0.000 0.885 122 V CB 1.662 33.488 31.823 0.005 0.000 0.999 122 V HN 0.814 nan 8.190 nan 0.000 0.424 123 I N 3.898 124.469 120.570 0.001 0.000 2.359 123 I HA 0.455 4.601 4.170 -0.040 0.000 0.284 123 I C 0.524 176.628 176.117 -0.021 0.000 1.018 123 I CA -0.596 60.697 61.300 -0.013 0.000 1.173 123 I CB 1.173 39.173 38.000 -0.001 0.000 1.326 123 I HN 0.591 nan 8.210 nan 0.000 0.462 124 E N 3.759 123.921 120.200 -0.063 0.000 2.397 124 E HA 0.086 4.412 4.350 -0.040 0.000 0.254 124 E C -0.095 176.429 176.600 -0.127 0.000 1.231 124 E CA -0.345 55.992 56.400 -0.106 0.000 0.954 124 E CB 0.522 30.098 29.700 -0.206 0.000 1.024 124 E HN 0.565 nan 8.360 nan 0.000 0.481 125 H N -0.366 118.706 119.070 0.002 0.000 3.064 125 H HA 0.022 4.560 4.556 -0.030 0.000 0.329 125 H C 0.033 175.362 175.328 0.001 0.000 1.020 125 H CA 0.742 56.791 56.048 0.003 0.000 1.402 125 H CB 0.032 29.795 29.762 0.002 0.000 1.379 125 H HN 0.545 nan 8.280 nan 0.000 0.594 126 E N -1.000 119.255 120.200 0.092 0.000 3.628 126 E HA -0.268 4.059 4.350 -0.040 0.000 0.309 126 E C -0.397 176.201 176.600 -0.003 0.000 0.839 126 E CA 0.624 57.058 56.400 0.057 0.000 1.123 126 E CB -1.796 27.973 29.700 0.114 0.000 1.568 126 E HN 0.643 nan 8.360 nan 0.000 0.440 127 C N 0.426 119.706 119.300 -0.033 0.000 2.700 127 C HA 0.315 4.751 4.460 -0.040 0.000 0.397 127 C C 0.930 175.910 174.990 -0.016 0.000 1.301 127 C CA -0.432 58.564 59.018 -0.037 0.000 2.219 127 C CB 0.382 28.094 27.740 -0.048 0.000 2.699 127 C HN 0.189 nan 8.230 nan 0.000 0.669 128 V N 4.493 124.397 119.914 -0.016 0.000 2.443 128 V HA 0.379 4.475 4.120 -0.040 0.000 0.293 128 V C -0.388 175.699 176.094 -0.012 0.000 1.021 128 V CA -0.266 62.028 62.300 -0.010 0.000 0.848 128 V CB 1.272 33.091 31.823 -0.007 0.000 0.998 128 V HN 0.576 nan 8.190 nan 0.000 0.424 129 I N 4.425 124.988 120.570 -0.011 0.000 2.330 129 I HA 0.410 4.556 4.170 -0.040 0.000 0.286 129 I C 1.063 177.170 176.117 -0.016 0.000 1.025 129 I CA -0.058 61.236 61.300 -0.010 0.000 1.197 129 I CB 1.058 39.053 38.000 -0.007 0.000 1.358 129 I HN 0.683 nan 8.210 nan 0.000 0.467 130 G N 5.533 114.330 108.800 -0.005 0.000 2.554 130 G HA2 0.170 4.107 3.960 -0.040 0.000 0.238 130 G HA3 0.170 4.107 3.960 -0.040 0.000 0.238 130 G C 0.274 175.160 174.900 -0.024 0.000 1.259 130 G CA -0.460 44.637 45.100 -0.005 0.000 0.843 130 G HN 0.781 nan 8.290 nan 0.000 0.582 131 E N 0.073 120.243 120.200 -0.050 0.000 2.534 131 E HA -0.000 4.326 4.350 -0.040 0.000 0.264 131 E C -0.568 176.015 176.600 -0.029 0.000 0.981 131 E CA -0.327 55.977 56.400 -0.160 0.000 0.948 131 E CB -0.033 29.584 29.700 -0.139 0.000 0.934 131 E HN 0.467 nan 8.360 nan 0.000 0.459 132 F N 0.092 120.001 119.950 -0.068 0.000 3.069 132 F HA -0.274 4.229 4.527 -0.040 0.000 0.285 132 F C 0.275 176.088 175.800 0.023 0.000 0.827 132 F CA 1.097 59.069 58.000 -0.046 0.000 1.108 132 F CB -2.149 36.804 39.000 -0.078 0.000 1.252 132 F HN 0.358 nan 8.300 nan 0.000 0.483 133 S N -1.252 114.516 115.700 0.112 0.000 2.617 133 S HA 0.333 4.779 4.470 -0.040 0.000 0.269 133 S C -0.089 174.617 174.600 0.177 0.000 1.292 133 S CA -0.338 57.945 58.200 0.138 0.000 1.010 133 S CB 1.109 64.357 63.200 0.079 0.000 0.944 133 S HN 0.471 nan 8.310 nan 0.000 0.536 134 H N 0.629 119.736 119.070 0.060 0.000 2.800 134 H HA 0.513 5.043 4.556 -0.043 0.000 0.322 134 H C -1.574 173.645 175.328 -0.181 0.000 0.979 134 H CA -0.748 55.301 56.048 0.002 0.000 1.277 134 H CB 0.613 30.451 29.762 0.127 0.000 1.484 134 H HN 0.312 nan 8.280 nan 0.000 0.512 135 V N 5.126 125.123 119.914 0.139 0.000 2.333 135 V HA 0.138 4.234 4.120 -0.040 0.000 0.274 135 V C 0.440 176.513 176.094 -0.035 0.000 1.028 135 V CA -0.388 61.878 62.300 -0.057 0.000 0.851 135 V CB 0.799 32.621 31.823 -0.001 0.000 1.000 135 V HN 0.783 nan 8.190 nan 0.000 0.456 136 S N 3.284 118.771 115.700 -0.355 0.000 2.626 136 S HA 0.317 4.763 4.470 -0.040 0.000 0.257 136 S C 0.344 174.905 174.600 -0.064 0.000 1.288 136 S CA -0.534 57.490 58.200 -0.294 0.000 0.980 136 S CB 1.150 64.060 63.200 -0.484 0.000 0.975 136 S HN 0.491 nan 8.310 nan 0.000 0.577 137 V N 1.852 121.767 119.914 0.001 0.000 2.539 137 V HA 0.252 4.348 4.120 -0.040 0.000 0.300 137 V C 1.503 177.599 176.094 0.003 0.000 1.019 137 V CA 1.395 63.713 62.300 0.031 0.000 1.160 137 V CB -0.430 31.423 31.823 0.051 0.000 0.901 137 V HN 1.233 nan 8.190 nan 0.000 0.481 138 G N 3.855 112.662 108.800 0.011 0.000 2.168 138 G HA2 -0.177 3.760 3.960 -0.040 0.000 0.263 138 G HA3 -0.177 3.760 3.960 -0.040 0.000 0.263 138 G C 0.429 175.319 174.900 -0.015 0.000 0.977 138 G CA 0.273 45.375 45.100 0.003 0.000 0.659 138 G HN 1.571 nan 8.290 nan 0.000 0.533 139 A N -0.260 122.539 122.820 -0.034 0.000 2.388 139 A HA 0.684 4.980 4.320 -0.040 0.000 0.257 139 A C 0.444 178.007 177.584 -0.036 0.000 1.095 139 A CA 0.409 52.414 52.037 -0.053 0.000 0.791 139 A CB 0.498 19.436 19.000 -0.103 0.000 1.029 139 A HN 0.463 nan 8.150 nan 0.000 0.489 140 K N 1.136 121.514 120.400 -0.036 0.000 2.507 140 K HA 0.432 4.729 4.320 -0.040 0.000 0.251 140 K C -1.717 174.860 176.600 -0.039 0.000 0.943 140 K CA -0.423 55.846 56.287 -0.030 0.000 0.794 140 K CB 1.991 34.477 32.500 -0.023 0.000 1.188 140 K HN 0.638 nan 8.250 nan 0.000 0.428 141 C N 2.765 122.039 119.300 -0.043 0.000 2.295 141 C HA 0.600 5.037 4.460 -0.040 0.000 0.331 141 C C 1.030 175.976 174.990 -0.073 0.000 1.280 141 C CA -0.585 58.400 59.018 -0.055 0.000 1.746 141 C CB 0.121 27.829 27.740 -0.053 0.000 2.328 141 C HN 0.947 nan 8.230 nan 0.000 0.521 142 A N 3.053 125.825 122.820 -0.080 0.000 2.262 142 A HA 0.635 4.931 4.320 -0.040 0.000 0.273 142 A C 0.853 178.327 177.584 -0.183 0.000 1.202 142 A CA 0.271 52.244 52.037 -0.107 0.000 0.811 142 A CB -0.350 18.605 19.000 -0.076 0.000 1.159 142 A HN 1.145 nan 8.150 nan 0.000 0.505 143 G N -1.152 107.477 108.800 -0.285 0.000 2.491 143 G HA2 0.335 4.271 3.960 -0.040 0.000 0.238 143 G HA3 0.335 4.271 3.960 -0.040 0.000 0.238 143 G C 0.401 175.155 174.900 -0.242 0.000 1.277 143 G CA 0.746 45.530 45.100 -0.528 0.000 0.851 143 G HN 1.491 nan 8.290 nan 0.000 0.573 144 N N -0.580 118.005 118.700 -0.192 0.000 2.735 144 N HA -0.205 4.511 4.740 -0.040 0.000 0.248 144 N C -0.150 175.324 175.510 -0.061 0.000 1.083 144 N CA 0.854 53.862 53.050 -0.070 0.000 0.703 144 N CB -1.059 37.416 38.487 -0.019 0.000 1.005 144 N HN 0.374 nan 8.380 nan 0.000 0.550 145 V N 0.128 119.998 119.914 -0.075 0.000 2.509 145 V HA 0.666 4.763 4.120 -0.040 0.000 0.284 145 V C 0.864 176.933 176.094 -0.041 0.000 1.047 145 V CA 0.197 62.462 62.300 -0.058 0.000 0.952 145 V CB 1.368 33.151 31.823 -0.066 0.000 0.988 145 V HN 0.384 nan 8.190 nan 0.000 0.469 146 K N 5.377 125.757 120.400 -0.033 0.000 2.389 146 K HA 0.624 4.920 4.320 -0.040 0.000 0.261 146 K C -0.818 175.771 176.600 -0.018 0.000 1.014 146 K CA -0.518 55.756 56.287 -0.022 0.000 0.920 146 K CB 0.803 33.293 32.500 -0.016 0.000 1.149 146 K HN 0.535 nan 8.250 nan 0.000 0.444 147 I N 3.166 123.729 120.570 -0.012 0.000 2.325 147 I HA 0.320 4.466 4.170 -0.040 0.000 0.291 147 I C 1.230 177.355 176.117 0.013 0.000 1.019 147 I CA -1.021 60.279 61.300 -0.000 0.000 1.302 147 I CB 0.788 38.788 38.000 -0.001 0.000 1.401 147 I HN 0.766 nan 8.210 nan 0.000 0.485 148 G N 4.559 113.375 108.800 0.026 0.000 2.667 148 G HA2 0.357 4.293 3.960 -0.040 0.000 0.250 148 G HA3 0.357 4.293 3.960 -0.040 0.000 0.250 148 G C 0.316 175.246 174.900 0.049 0.000 1.212 148 G CA -0.394 44.728 45.100 0.036 0.000 0.874 148 G HN 0.797 nan 8.290 nan 0.000 0.561 149 K N 0.300 120.731 120.400 0.052 0.000 2.469 149 K HA 0.173 4.469 4.320 -0.040 0.000 0.274 149 K C 1.113 177.771 176.600 0.096 0.000 0.983 149 K CA 0.452 56.783 56.287 0.074 0.000 0.974 149 K CB -0.285 32.260 32.500 0.075 0.000 0.913 149 K HN 0.971 nan 8.250 nan 0.000 0.493 150 N N -1.635 117.146 118.700 0.134 0.000 2.753 150 N HA -0.170 4.546 4.740 -0.040 0.000 0.251 150 N C -0.145 175.455 175.510 0.150 0.000 1.097 150 N CA 0.943 54.081 53.050 0.147 0.000 0.786 150 N CB -2.655 35.890 38.487 0.098 0.000 1.137 150 N HN 0.685 nan 8.380 nan 0.000 0.566 151 C N 0.389 119.774 119.300 0.142 0.000 2.595 151 C HA 0.524 4.961 4.460 -0.040 0.000 0.384 151 C C 0.877 176.001 174.990 0.223 0.000 1.289 151 C CA -0.409 58.704 59.018 0.159 0.000 2.372 151 C CB -0.248 27.558 27.740 0.110 0.000 2.593 151 C HN 0.365 nan 8.230 nan 0.000 0.639 152 F N 2.445 122.429 119.950 0.057 0.000 2.539 152 F HA 0.600 5.141 4.527 0.023 0.000 0.328 152 F C -0.894 174.902 175.800 -0.008 0.000 1.148 152 F CA -0.650 57.362 58.000 0.021 0.000 0.940 152 F CB 0.569 39.572 39.000 0.005 0.000 1.194 152 F HN 0.368 nan 8.300 nan 0.000 0.438 153 L N 6.745 127.639 121.223 -0.547 0.000 2.280 153 L HA 0.557 4.873 4.340 -0.040 0.000 0.287 153 L C 0.823 177.295 176.870 -0.663 0.000 1.023 153 L CA -0.892 53.720 54.840 -0.380 0.000 0.819 153 L CB 1.026 42.956 42.059 -0.217 0.000 1.212 153 L HN 0.773 nan 8.230 nan 0.000 0.420 154 G N 2.769 111.371 108.800 -0.329 0.000 2.651 154 G HA2 0.253 4.190 3.960 -0.040 0.000 0.260 154 G HA3 0.253 4.190 3.960 -0.040 0.000 0.260 154 G C -0.074 174.732 174.900 -0.156 0.000 1.216 154 G CA -0.651 44.334 45.100 -0.192 0.000 0.913 154 G HN 0.656 nan 8.290 nan 0.000 0.535 155 I N -0.015 120.516 120.570 -0.065 0.000 2.826 155 I HA -0.109 4.037 4.170 -0.040 0.000 0.295 155 I C 0.862 176.965 176.117 -0.025 0.000 1.213 155 I CA 0.447 61.724 61.300 -0.038 0.000 1.436 155 I CB 0.129 38.136 38.000 0.012 0.000 1.348 155 I HN 0.705 nan 8.210 nan 0.000 0.570 156 N N 3.347 122.031 118.700 -0.028 0.000 2.708 156 N HA -0.211 4.505 4.740 -0.040 0.000 0.251 156 N C -0.237 175.262 175.510 -0.019 0.000 1.123 156 N CA 1.107 54.147 53.050 -0.017 0.000 0.739 156 N CB -0.819 37.667 38.487 -0.003 0.000 1.113 156 N HN 0.807 nan 8.380 nan 0.000 0.561 157 S N -1.093 114.587 115.700 -0.034 0.000 2.645 157 S HA 0.736 5.182 4.470 -0.040 0.000 0.266 157 S C 0.712 175.292 174.600 -0.033 0.000 1.258 157 S CA -0.088 58.095 58.200 -0.028 0.000 0.990 157 S CB 2.092 65.271 63.200 -0.034 0.000 0.967 157 S HN 0.796 nan 8.310 nan 0.000 0.556 158 C N -0.795 118.489 119.300 -0.026 0.000 3.288 158 C HA 0.871 5.307 4.460 -0.040 0.000 0.318 158 C C -1.023 173.946 174.990 -0.035 0.000 1.356 158 C CA -0.778 58.221 59.018 -0.032 0.000 1.359 158 C CB 0.561 28.285 27.740 -0.026 0.000 1.688 158 C HN 0.780 nan 8.230 nan 0.000 0.467 159 V N 2.335 122.223 119.914 -0.042 0.000 2.577 159 V HA 0.502 4.598 4.120 -0.040 0.000 0.303 159 V C -0.226 175.838 176.094 -0.051 0.000 1.042 159 V CA -0.260 62.009 62.300 -0.051 0.000 0.872 159 V CB 1.345 33.134 31.823 -0.057 0.000 0.998 159 V HN 0.870 nan 8.190 nan 0.000 0.423 160 L N 6.775 127.968 121.223 -0.049 0.000 2.472 160 L HA 0.402 4.718 4.340 -0.040 0.000 0.260 160 L C -2.047 174.792 176.870 -0.050 0.000 1.209 160 L CA -1.129 53.685 54.840 -0.044 0.000 0.817 160 L CB -0.087 41.950 42.059 -0.037 0.000 1.106 160 L HN 0.420 nan 8.230 nan 0.000 0.479 161 P HA 0.086 nan 4.420 nan 0.000 0.267 161 P C -0.389 176.885 177.300 -0.042 0.000 1.200 161 P CA 0.155 63.224 63.100 -0.051 0.000 0.772 161 P CB 0.131 31.811 31.700 -0.032 0.000 0.855 162 N N -1.717 116.956 118.700 -0.044 0.000 2.741 162 N HA -0.181 4.536 4.740 -0.040 0.000 0.251 162 N C -0.659 174.829 175.510 -0.036 0.000 1.112 162 N CA 0.202 53.233 53.050 -0.032 0.000 0.750 162 N CB -1.829 36.647 38.487 -0.018 0.000 1.119 162 N HN 0.313 nan 8.380 nan 0.000 0.561 163 L N -0.172 121.023 121.223 -0.047 0.000 2.352 163 L HA 0.634 4.950 4.340 -0.040 0.000 0.269 163 L C 0.268 177.105 176.870 -0.054 0.000 1.034 163 L CA -0.669 54.137 54.840 -0.055 0.000 0.806 163 L CB 1.749 43.766 42.059 -0.070 0.000 1.244 163 L HN -0.044 nan 8.230 nan 0.000 0.447 164 S N 1.949 117.614 115.700 -0.058 0.000 2.500 164 S HA 0.612 5.058 4.470 -0.040 0.000 0.301 164 S C -1.039 173.522 174.600 -0.065 0.000 1.092 164 S CA -0.450 57.721 58.200 -0.048 0.000 1.030 164 S CB 1.993 65.173 63.200 -0.033 0.000 1.031 164 S HN 0.329 nan 8.310 nan 0.000 0.483 165 L N 3.538 124.733 121.223 -0.046 0.000 2.325 165 L HA 0.776 5.092 4.340 -0.040 0.000 0.281 165 L C 0.143 177.020 176.870 0.012 0.000 1.004 165 L CA -0.403 54.412 54.840 -0.041 0.000 0.823 165 L CB 0.897 42.938 42.059 -0.030 0.000 1.236 165 L HN 0.759 nan 8.230 nan 0.000 0.415 166 A N 3.442 126.283 122.820 0.036 0.000 2.483 166 A HA 0.210 4.506 4.320 -0.040 0.000 0.238 166 A C -0.141 177.489 177.584 0.077 0.000 1.070 166 A CA -0.289 51.785 52.037 0.060 0.000 0.770 166 A CB -0.281 18.771 19.000 0.086 0.000 1.008 166 A HN 0.772 nan 8.150 nan 0.000 0.497 167 D N 1.575 122.011 120.400 0.060 0.000 2.629 167 D HA 0.109 4.726 4.640 -0.040 0.000 0.228 167 D C 0.225 176.569 176.300 0.074 0.000 1.127 167 D CA 1.604 55.641 54.000 0.062 0.000 0.855 167 D CB 0.141 40.969 40.800 0.047 0.000 1.180 167 D HN 0.559 nan 8.370 nan 0.000 0.484 168 D N -0.015 120.433 120.400 0.080 0.000 2.981 168 D HA -0.157 4.459 4.640 -0.040 0.000 0.223 168 D C -0.490 175.864 176.300 0.090 0.000 1.151 168 D CA 0.730 54.775 54.000 0.074 0.000 0.827 168 D CB -1.377 39.450 40.800 0.045 0.000 1.101 168 D HN 0.185 nan 8.370 nan 0.000 0.426 169 S N -0.381 115.399 115.700 0.133 0.000 2.687 169 S HA 0.724 5.170 4.470 -0.040 0.000 0.283 169 S C 0.662 175.376 174.600 0.190 0.000 1.170 169 S CA -0.526 57.784 58.200 0.184 0.000 1.008 169 S CB 1.943 65.335 63.200 0.320 0.000 1.026 169 S HN 0.156 nan 8.310 nan 0.000 0.541 170 I N 2.001 122.682 120.570 0.185 0.000 2.436 170 I HA 0.353 4.499 4.170 -0.040 0.000 0.289 170 I C -1.258 175.015 176.117 0.261 0.000 1.010 170 I CA -0.707 60.725 61.300 0.220 0.000 1.098 170 I CB 1.692 39.769 38.000 0.128 0.000 1.266 170 I HN 0.313 nan 8.210 nan 0.000 0.434 171 L N 6.215 127.586 121.223 0.246 0.000 2.272 171 L HA 0.647 4.963 4.340 -0.040 0.000 0.289 171 L C 0.536 177.505 176.870 0.164 0.000 1.032 171 L CA 0.115 55.077 54.840 0.203 0.000 0.810 171 L CB 1.198 43.325 42.059 0.113 0.000 1.205 171 L HN 0.643 nan 8.230 nan 0.000 0.422 172 G N 3.237 112.124 108.800 0.145 0.000 2.594 172 G HA2 0.367 4.304 3.960 -0.040 0.000 0.243 172 G HA3 0.367 4.304 3.960 -0.040 0.000 0.243 172 G C 0.254 175.207 174.900 0.089 0.000 1.229 172 G CA -0.161 45.010 45.100 0.119 0.000 0.843 172 G HN 1.005 nan 8.290 nan 0.000 0.578 173 G N -1.047 107.807 108.800 0.091 0.000 2.265 173 G HA2 0.486 4.423 3.960 -0.040 0.000 0.240 173 G HA3 0.486 4.423 3.960 -0.040 0.000 0.240 173 G C 1.352 176.274 174.900 0.037 0.000 1.270 173 G CA 0.675 45.808 45.100 0.055 0.000 0.901 173 G HN 2.031 nan 8.290 nan 0.000 0.507 174 G N 0.791 109.603 108.800 0.020 0.000 2.189 174 G HA2 0.087 4.023 3.960 -0.040 0.000 0.267 174 G HA3 0.087 4.023 3.960 -0.040 0.000 0.267 174 G C 0.794 175.706 174.900 0.019 0.000 0.975 174 G CA 0.871 45.981 45.100 0.017 0.000 0.644 174 G HN 2.013 nan 8.290 nan 0.000 0.537 175 A N -0.156 122.681 122.820 0.029 0.000 2.407 175 A HA 0.666 4.962 4.320 -0.040 0.000 0.248 175 A C 0.541 178.136 177.584 0.019 0.000 1.082 175 A CA 1.112 53.170 52.037 0.036 0.000 0.785 175 A CB 0.536 19.576 19.000 0.068 0.000 1.020 175 A HN 0.751 nan 8.150 nan 0.000 0.489 176 T N 3.052 117.615 114.554 0.015 0.000 2.842 176 T HA 0.376 4.702 4.350 -0.040 0.000 0.308 176 T C -0.497 174.196 174.700 -0.012 0.000 1.041 176 T CA -0.198 61.900 62.100 -0.002 0.000 0.964 176 T CB 0.445 69.311 68.868 -0.003 0.000 0.972 176 T HN 0.495 nan 8.240 nan 0.000 0.460 177 L N 6.053 127.257 121.223 -0.031 0.000 2.315 177 L HA 0.364 4.680 4.340 -0.040 0.000 0.283 177 L C 0.994 177.823 176.870 -0.067 0.000 1.089 177 L CA 0.281 55.080 54.840 -0.068 0.000 0.833 177 L CB 0.616 42.613 42.059 -0.104 0.000 1.170 177 L HN 0.549 nan 8.230 nan 0.000 0.442 178 V N 0.894 120.768 119.914 -0.066 0.000 3.605 178 V HA 0.558 4.654 4.120 -0.040 0.000 0.284 178 V C 0.508 176.565 176.094 -0.062 0.000 1.386 178 V CA 0.663 62.932 62.300 -0.052 0.000 1.053 178 V CB -0.701 31.103 31.823 -0.032 0.000 0.857 178 V HN 0.664 nan 8.190 nan 0.000 0.436 179 K N 0.308 120.653 120.400 -0.091 0.000 2.477 179 K HA 0.622 4.918 4.320 -0.040 0.000 0.255 179 K C -0.420 176.099 176.600 -0.135 0.000 0.952 179 K CA -0.576 55.656 56.287 -0.092 0.000 0.826 179 K CB 0.374 32.830 32.500 -0.074 0.000 1.331 179 K HN 0.452 nan 8.250 nan 0.000 0.437 180 N N 1.888 120.525 118.700 -0.105 0.000 2.353 180 N HA 0.068 4.784 4.740 -0.040 0.000 0.248 180 N C -0.654 174.762 175.510 -0.156 0.000 1.240 180 N CA 0.361 53.343 53.050 -0.114 0.000 0.862 180 N CB 0.421 38.868 38.487 -0.068 0.000 1.086 180 N HN 0.513 nan 8.380 nan 0.000 0.453 181 Q N 1.774 121.464 119.800 -0.184 0.000 2.397 181 Q HA 0.110 4.427 4.340 -0.040 0.000 0.260 181 Q C -0.776 175.193 176.000 -0.053 0.000 1.002 181 Q CA -0.324 55.367 55.803 -0.185 0.000 0.716 181 Q CB 1.136 29.563 28.738 -0.519 0.000 1.258 181 Q HN 0.780 nan 8.270 nan 0.000 0.477 182 D N -1.267 119.130 120.400 -0.005 0.000 2.349 182 D HA 0.077 4.693 4.640 -0.040 0.000 0.214 182 D C 0.281 176.612 176.300 0.053 0.000 1.063 182 D CA 0.137 54.149 54.000 0.020 0.000 0.847 182 D CB 0.534 41.339 40.800 0.008 0.000 0.933 182 D HN 0.433 nan 8.370 nan 0.000 0.513 183 E N 1.859 122.113 120.200 0.090 0.000 2.129 183 E HA 0.276 4.602 4.350 -0.040 0.000 0.268 183 E C -0.049 176.669 176.600 0.196 0.000 0.900 183 E CA -1.245 55.223 56.400 0.113 0.000 0.755 183 E CB 0.404 30.162 29.700 0.095 0.000 1.117 183 E HN 0.444 nan 8.360 nan 0.000 0.410 184 K N 0.913 121.401 120.400 0.147 0.000 2.494 184 K HA 0.488 4.784 4.320 -0.040 0.000 0.273 184 K C 0.616 177.266 176.600 0.083 0.000 0.970 184 K CA 0.445 56.830 56.287 0.162 0.000 0.963 184 K CB 0.711 33.263 32.500 0.086 0.000 0.913 184 K HN 0.795 nan 8.250 nan 0.000 0.502 185 G N 0.188 108.966 108.800 -0.038 0.000 2.341 185 G HA2 0.340 4.276 3.960 -0.040 0.000 0.299 185 G HA3 0.340 4.276 3.960 -0.040 0.000 0.299 185 G C -1.754 172.766 174.900 -0.633 0.000 1.274 185 G CA -0.813 44.027 45.100 -0.434 0.000 0.853 185 G HN 0.469 nan 8.290 nan 0.000 0.493 186 V N 0.623 120.098 119.914 -0.732 0.000 2.384 186 V HA 0.653 4.750 4.120 -0.040 0.000 0.287 186 V C -1.165 174.557 176.094 -0.621 0.000 1.020 186 V CA -0.439 61.575 62.300 -0.475 0.000 0.850 186 V CB 0.769 32.459 31.823 -0.222 0.000 0.987 186 V HN 0.482 nan 8.190 nan 0.000 0.436 187 F N 4.700 124.665 119.950 0.025 0.000 2.449 187 F HA 0.752 5.252 4.527 -0.045 0.000 0.342 187 F C 0.056 175.868 175.800 0.020 0.000 1.127 187 F CA -0.903 57.109 58.000 0.019 0.000 0.975 187 F CB 2.027 41.036 39.000 0.016 0.000 1.146 187 F HN 0.385 nan 8.300 nan 0.000 0.444 188 V N 0.279 120.284 119.914 0.152 0.000 2.962 188 V HA 1.074 5.170 4.120 -0.040 0.000 0.313 188 V C -0.037 176.104 176.094 0.079 0.000 1.099 188 V CA -0.667 61.689 62.300 0.093 0.000 0.971 188 V CB 1.101 32.953 31.823 0.049 0.000 1.028 188 V HN 1.364 nan 8.190 nan 0.000 0.430 189 G N 1.053 109.888 108.800 0.058 0.000 2.661 189 G HA2 0.151 4.087 3.960 -0.040 0.000 0.685 189 G HA3 0.151 4.087 3.960 -0.040 0.000 0.685 189 G C -0.999 173.923 174.900 0.037 0.000 1.298 189 G CA -0.353 44.772 45.100 0.042 0.000 0.855 189 G HN 1.825 nan 8.290 nan 0.000 0.560 190 V N 3.099 123.029 119.914 0.026 0.000 2.304 190 V HA 0.553 4.649 4.120 -0.040 0.000 0.278 190 V C -0.968 175.135 176.094 0.016 0.000 1.018 190 V CA -0.599 61.712 62.300 0.018 0.000 0.814 190 V CB 0.834 32.664 31.823 0.012 0.000 1.021 190 V HN 0.907 nan 8.190 nan 0.000 0.440 191 P HA 0.582 nan 4.420 nan 0.000 0.278 191 P C -0.392 176.928 177.300 0.034 0.000 1.258 191 P CA -0.449 62.661 63.100 0.016 0.000 0.811 191 P CB 1.341 33.046 31.700 0.007 0.000 1.063 192 A N 0.448 123.291 122.820 0.038 0.000 2.454 192 A HA 0.545 4.841 4.320 -0.040 0.000 0.260 192 A C 0.505 178.166 177.584 0.128 0.000 1.106 192 A CA -0.034 52.056 52.037 0.088 0.000 0.780 192 A CB -0.743 18.311 19.000 0.091 0.000 1.044 192 A HN 0.869 nan 8.150 nan 0.000 0.498 193 K N 2.697 123.200 120.400 0.171 0.000 2.371 193 K HA 0.635 4.931 4.320 -0.040 0.000 0.251 193 K C -0.003 176.733 176.600 0.227 0.000 0.934 193 K CA -0.765 55.634 56.287 0.187 0.000 0.798 193 K CB 0.871 33.429 32.500 0.097 0.000 1.204 193 K HN 1.006 nan 8.250 nan 0.000 0.427 194 R N 2.235 122.889 120.500 0.257 0.000 2.538 194 R HA 0.159 4.475 4.340 -0.040 0.000 0.282 194 R C 0.389 176.655 176.300 -0.057 0.000 1.009 194 R CA 0.097 56.199 56.100 0.003 0.000 1.063 194 R CB 0.111 30.427 30.300 0.026 0.000 0.945 194 R HN 0.824 nan 8.270 nan 0.000 0.414 195 M N 0.000 119.511 119.600 -0.148 0.000 2.572 195 M HA 0.000 4.456 4.480 -0.040 0.000 0.227 195 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 195 M CB 0.000 32.535 32.600 -0.107 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411