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 3lvy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKFTIHTIET APERVKETLR TVKKDNGGYI PNLIGLLANA PTALETYRTV DATA SEQUENCE GEINRRNSLT PTEREVVQIT AAVTNGCAFC VAGHTAFSIK QIQXAPDLLE DATA SEQUENCE ALRNATPIDD DPKLDTLAKF TIAVINTKGR VGDEAFADFL EVGYTPENAL DATA SEQUENCE DVVLGVSLAS LCNYANNXAD TPINPELQQY VKG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.066 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 K N 0.799 121.145 120.400 -0.089 0.000 2.155 3 K HA 0.113 4.434 4.320 0.000 0.000 0.203 3 K C -0.322 175.920 176.600 -0.597 0.000 1.052 3 K CA 1.283 57.362 56.287 -0.346 0.000 0.948 3 K CB 0.061 32.310 32.500 -0.417 0.000 0.728 3 K HN 0.438 nan 8.250 nan 0.000 0.448 4 F N 0.176 120.097 119.950 -0.047 0.000 2.546 4 F HA 0.249 4.777 4.527 0.000 0.000 0.320 4 F C 0.316 176.054 175.800 -0.104 0.000 1.076 4 F CA -1.146 56.813 58.000 -0.068 0.000 0.928 4 F CB 1.598 40.557 39.000 -0.068 0.000 1.189 4 F HN -0.352 nan 8.300 nan 0.000 0.465 5 T N 3.937 118.503 114.554 0.021 0.000 2.851 5 T HA 0.318 4.668 4.350 0.000 0.000 0.298 5 T C -0.061 174.509 174.700 -0.217 0.000 0.977 5 T CA -0.157 61.844 62.100 -0.164 0.000 1.126 5 T CB 0.210 68.857 68.868 -0.368 0.000 0.916 5 T HN 0.133 nan 8.240 nan 0.000 0.529 6 I N 4.771 125.249 120.570 -0.152 0.000 2.301 6 I HA 0.173 4.344 4.170 0.000 0.000 0.292 6 I C 0.848 176.893 176.117 -0.120 0.000 1.046 6 I CA -0.763 60.477 61.300 -0.099 0.000 1.282 6 I CB 0.042 38.026 38.000 -0.025 0.000 1.409 6 I HN 0.550 nan 8.210 nan 0.000 0.484 7 H N 4.521 123.602 119.070 0.019 0.000 2.629 7 H HA 0.278 4.834 4.556 0.000 0.000 0.357 7 H C 0.558 175.898 175.328 0.021 0.000 1.121 7 H CA 0.125 56.185 56.048 0.020 0.000 1.406 7 H CB 1.162 30.932 29.762 0.014 0.000 1.456 7 H HN 0.562 nan 8.280 nan 0.000 0.579 8 T N -1.001 113.662 114.554 0.181 0.000 2.910 8 T HA 0.308 4.658 4.350 0.000 0.000 0.279 8 T C 1.942 176.696 174.700 0.090 0.000 0.989 8 T CA -0.862 61.304 62.100 0.110 0.000 0.968 8 T CB 0.865 69.784 68.868 0.085 0.000 1.135 8 T HN 0.448 nan 8.240 nan 0.000 0.562 9 I N 0.317 120.921 120.570 0.056 0.000 2.208 9 I HA -0.157 4.013 4.170 0.000 0.000 0.245 9 I C 2.976 179.109 176.117 0.026 0.000 1.097 9 I CA 1.492 62.810 61.300 0.031 0.000 1.363 9 I CB -0.355 37.659 38.000 0.024 0.000 1.051 9 I HN 0.801 nan 8.210 nan 0.000 0.413 10 E N 0.513 120.737 120.200 0.039 0.000 2.051 10 E HA -0.250 4.100 4.350 0.000 0.000 0.192 10 E C 2.163 178.788 176.600 0.040 0.000 0.991 10 E CA 2.218 58.640 56.400 0.035 0.000 0.799 10 E CB 0.026 29.749 29.700 0.040 0.000 0.748 10 E HN 0.586 nan 8.360 nan 0.000 0.449 11 T N -1.929 112.675 114.554 0.082 0.000 3.057 11 T HA 0.343 4.693 4.350 0.000 0.000 0.254 11 T C 0.770 175.466 174.700 -0.007 0.000 1.094 11 T CA 0.293 62.466 62.100 0.121 0.000 1.088 11 T CB 0.232 69.260 68.868 0.267 0.000 0.934 11 T HN 0.180 nan 8.240 nan 0.000 0.497 12 A N 2.931 125.681 122.820 -0.116 0.000 2.425 12 A HA 0.524 4.844 4.320 0.000 0.000 0.242 12 A C -2.305 175.125 177.584 -0.257 0.000 1.077 12 A CA -1.330 50.470 52.037 -0.395 0.000 0.781 12 A CB -0.372 18.511 19.000 -0.194 0.000 1.020 12 A HN 0.281 nan 8.150 nan 0.000 0.494 13 P HA 0.024 nan 4.420 nan 0.000 0.265 13 P C 0.700 177.947 177.300 -0.088 0.000 1.193 13 P CA -0.059 62.958 63.100 -0.139 0.000 0.765 13 P CB 0.478 32.109 31.700 -0.115 0.000 0.823 14 E N 3.366 123.532 120.200 -0.056 0.000 2.108 14 E HA -0.260 4.090 4.350 0.000 0.000 0.203 14 E C 1.660 178.240 176.600 -0.033 0.000 1.022 14 E CA 1.651 58.029 56.400 -0.037 0.000 0.823 14 E CB -0.282 29.404 29.700 -0.024 0.000 0.744 14 E HN 0.567 nan 8.360 nan 0.000 0.456 15 R N 0.862 121.343 120.500 -0.032 0.000 2.339 15 R HA -0.009 4.331 4.340 0.000 0.000 0.199 15 R C 1.805 178.091 176.300 -0.025 0.000 1.018 15 R CA 1.163 57.249 56.100 -0.024 0.000 1.036 15 R CB -0.242 30.046 30.300 -0.020 0.000 0.899 15 R HN 0.197 nan 8.270 nan 0.000 0.473 16 V N -3.319 116.574 119.914 -0.035 0.000 3.477 16 V HA 0.255 4.375 4.120 0.000 0.000 0.297 16 V C 1.471 177.549 176.094 -0.027 0.000 1.433 16 V CA -0.255 62.027 62.300 -0.030 0.000 1.052 16 V CB 0.331 32.133 31.823 -0.036 0.000 0.895 16 V HN 0.035 nan 8.190 nan 0.000 0.438 17 K N 0.793 121.176 120.400 -0.029 0.000 2.103 17 K HA -0.186 4.134 4.320 0.000 0.000 0.207 17 K C 2.058 178.651 176.600 -0.011 0.000 1.048 17 K CA 2.078 58.353 56.287 -0.020 0.000 0.930 17 K CB -0.038 32.451 32.500 -0.018 0.000 0.716 17 K HN 0.475 nan 8.250 nan 0.000 0.444 18 E N 0.197 120.390 120.200 -0.010 0.000 2.208 18 E HA -0.083 4.267 4.350 0.000 0.000 0.193 18 E C 1.620 178.216 176.600 -0.005 0.000 0.988 18 E CA 1.259 57.655 56.400 -0.006 0.000 0.828 18 E CB -0.012 29.684 29.700 -0.006 0.000 0.763 18 E HN 0.134 nan 8.360 nan 0.000 0.478 19 T N 0.569 115.119 114.554 -0.006 0.000 2.812 19 T HA 0.005 4.355 4.350 0.000 0.000 0.264 19 T C 1.690 176.389 174.700 -0.002 0.000 1.042 19 T CA 0.677 62.775 62.100 -0.003 0.000 1.140 19 T CB -0.085 68.782 68.868 -0.001 0.000 0.870 19 T HN 0.127 nan 8.240 nan 0.000 0.445 20 L N 0.592 121.814 121.223 -0.002 0.000 2.131 20 L HA -0.060 4.280 4.340 0.000 0.000 0.210 20 L C 2.800 179.669 176.870 -0.001 0.000 1.092 20 L CA 1.426 56.267 54.840 0.001 0.000 0.759 20 L CB -0.579 41.485 42.059 0.008 0.000 0.903 20 L HN 0.226 nan 8.230 nan 0.000 0.435 21 R N -0.679 119.821 120.500 -0.001 0.000 2.075 21 R HA -0.119 4.221 4.340 0.000 0.000 0.232 21 R C 2.319 178.617 176.300 -0.004 0.000 1.126 21 R CA 1.804 57.905 56.100 0.000 0.000 0.963 21 R CB -0.363 29.939 30.300 0.002 0.000 0.858 21 R HN 0.297 nan 8.270 nan 0.000 0.435 22 T N 0.597 115.147 114.554 -0.006 0.000 2.708 22 T HA -0.110 4.240 4.350 0.000 0.000 0.266 22 T C 1.947 176.637 174.700 -0.017 0.000 1.037 22 T CA 1.379 63.474 62.100 -0.009 0.000 1.146 22 T CB -0.177 68.686 68.868 -0.007 0.000 0.865 22 T HN -0.015 nan 8.240 nan 0.000 0.435 23 V N 1.537 121.438 119.914 -0.021 0.000 2.282 23 V HA -0.227 3.893 4.120 0.000 0.000 0.249 23 V C 2.496 178.544 176.094 -0.076 0.000 1.057 23 V CA 1.841 64.116 62.300 -0.041 0.000 1.032 23 V CB -0.533 31.272 31.823 -0.031 0.000 0.645 23 V HN 0.441 nan 8.190 nan 0.000 0.447 24 K N -0.142 120.224 120.400 -0.058 0.000 2.057 24 K HA -0.217 4.103 4.320 0.000 0.000 0.207 24 K C 2.274 178.848 176.600 -0.044 0.000 1.049 24 K CA 1.626 57.876 56.287 -0.062 0.000 0.931 24 K CB -0.104 32.389 32.500 -0.013 0.000 0.714 24 K HN 0.406 nan 8.250 nan 0.000 0.440 25 K N 0.431 120.818 120.400 -0.021 0.000 2.002 25 K HA -0.136 4.184 4.320 0.000 0.000 0.209 25 K C 1.741 178.333 176.600 -0.013 0.000 1.048 25 K CA 1.808 58.090 56.287 -0.007 0.000 0.930 25 K CB -0.125 32.374 32.500 -0.001 0.000 0.714 25 K HN 0.142 nan 8.250 nan 0.000 0.438 26 D N 0.607 120.993 120.400 -0.022 0.000 2.228 26 D HA -0.131 4.510 4.640 0.000 0.000 0.203 26 D C 0.925 177.207 176.300 -0.030 0.000 0.988 26 D CA 0.997 54.986 54.000 -0.018 0.000 0.864 26 D CB -0.152 40.638 40.800 -0.017 0.000 0.928 26 D HN 0.165 nan 8.370 nan 0.000 0.469 27 N N -0.353 118.297 118.700 -0.083 0.000 2.279 27 N HA 0.138 4.878 4.740 0.000 0.000 0.226 27 N C 0.782 176.283 175.510 -0.015 0.000 1.126 27 N CA 0.417 53.386 53.050 -0.136 0.000 0.846 27 N CB 1.131 39.334 38.487 -0.473 0.000 1.050 27 N HN 0.122 nan 8.380 nan 0.000 0.502 28 G N 0.684 109.503 108.800 0.030 0.000 2.198 28 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 28 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 28 G C 0.783 175.755 174.900 0.120 0.000 1.025 28 G CA 0.563 45.713 45.100 0.083 0.000 0.769 28 G HN 0.652 nan 8.290 nan 0.000 0.507 29 G N -2.283 106.573 108.800 0.093 0.000 2.159 29 G HA2 0.255 4.215 3.960 0.000 0.000 0.170 29 G HA3 0.255 4.215 3.960 0.000 0.000 0.170 29 G C 0.062 175.078 174.900 0.194 0.000 1.007 29 G CA 0.631 45.800 45.100 0.115 0.000 0.672 29 G HN 2.351 nan 8.290 nan 0.000 0.507 30 Y N -0.839 119.488 120.300 0.044 0.000 2.588 30 Y HA 0.807 5.357 4.550 0.000 0.000 0.343 30 Y C -0.689 175.247 175.900 0.060 0.000 1.065 30 Y CA -2.491 55.639 58.100 0.051 0.000 1.038 30 Y CB 1.180 39.673 38.460 0.055 0.000 1.297 30 Y HN 0.106 nan 8.280 nan 0.000 0.467 31 I N 4.379 124.966 120.570 0.028 0.000 2.307 31 I HA 0.364 4.534 4.170 0.000 0.000 0.289 31 I C -2.435 173.749 176.117 0.113 0.000 1.021 31 I CA -2.228 59.046 61.300 -0.043 0.000 1.224 31 I CB 1.443 39.462 38.000 0.031 0.000 1.376 31 I HN 0.407 nan 8.210 nan 0.000 0.470 32 P HA 0.065 nan 4.420 nan 0.000 0.265 32 P C -0.016 177.431 177.300 0.245 0.000 1.193 32 P CA 0.207 63.522 63.100 0.358 0.000 0.765 32 P CB 0.421 32.302 31.700 0.302 0.000 0.823 33 N N 1.577 120.471 118.700 0.323 0.000 2.453 33 N HA -0.146 4.594 4.740 0.000 0.000 0.183 33 N C 1.490 176.826 175.510 -0.291 0.000 1.041 33 N CA 0.104 53.173 53.050 0.031 0.000 0.900 33 N CB -0.362 38.189 38.487 0.107 0.000 0.961 33 N HN 0.342 nan 8.380 nan 0.000 0.443 34 L N 0.900 121.764 121.223 -0.599 0.000 2.042 34 L HA -0.148 4.192 4.340 0.000 0.000 0.210 34 L C 1.624 178.274 176.870 -0.366 0.000 1.076 34 L CA 1.617 56.080 54.840 -0.627 0.000 0.749 34 L CB -0.330 41.323 42.059 -0.676 0.000 0.893 34 L HN 0.129 nan 8.230 nan 0.000 0.432 35 I N 0.062 120.509 120.570 -0.205 0.000 2.286 35 I HA -0.090 4.080 4.170 0.000 0.000 0.245 35 I C 2.621 178.698 176.117 -0.066 0.000 1.104 35 I CA 1.295 62.528 61.300 -0.112 0.000 1.397 35 I CB -2.318 35.668 38.000 -0.024 0.000 1.072 35 I HN 0.390 nan 8.210 nan 0.000 0.417 36 G N 1.038 109.814 108.800 -0.040 0.000 2.450 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 36 G C 1.765 176.661 174.900 -0.006 0.000 1.130 36 G CA 0.795 45.904 45.100 0.015 0.000 0.760 36 G HN 0.349 nan 8.290 nan 0.000 0.557 37 L N 0.285 121.438 121.223 -0.116 0.000 2.044 37 L HA 0.188 4.528 4.340 0.000 0.000 0.205 37 L C 2.583 179.360 176.870 -0.155 0.000 1.075 37 L CA 1.358 56.092 54.840 -0.178 0.000 0.747 37 L CB -0.425 41.438 42.059 -0.327 0.000 0.903 37 L HN 0.179 nan 8.230 nan 0.000 0.435 38 L N -0.218 120.900 121.223 -0.176 0.000 2.275 38 L HA -0.085 4.255 4.340 0.000 0.000 0.215 38 L C 2.628 179.478 176.870 -0.033 0.000 1.119 38 L CA 0.732 55.490 54.840 -0.135 0.000 0.790 38 L CB -0.937 41.018 42.059 -0.174 0.000 0.919 38 L HN 0.399 nan 8.230 nan 0.000 0.443 39 A N 0.357 123.185 122.820 0.014 0.000 2.032 39 A HA -0.235 4.085 4.320 0.000 0.000 0.221 39 A C 2.021 179.639 177.584 0.056 0.000 1.165 39 A CA 1.664 53.721 52.037 0.034 0.000 0.645 39 A CB -0.574 18.455 19.000 0.047 0.000 0.807 39 A HN 0.492 nan 8.150 nan 0.000 0.453 40 N N 0.046 118.857 118.700 0.184 0.000 2.272 40 N HA -0.065 4.675 4.740 0.000 0.000 0.185 40 N C 0.565 176.133 175.510 0.097 0.000 1.014 40 N CA 1.286 54.461 53.050 0.209 0.000 0.870 40 N CB -0.179 38.460 38.487 0.254 0.000 0.975 40 N HN 0.465 nan 8.380 nan 0.000 0.433 41 A N 0.635 123.484 122.820 0.048 0.000 2.763 41 A HA 0.448 4.768 4.320 0.000 0.000 0.325 41 A C -1.919 175.670 177.584 0.009 0.000 1.209 41 A CA -1.221 50.833 52.037 0.029 0.000 0.764 41 A CB 1.302 20.319 19.000 0.029 0.000 1.120 41 A HN -0.146 nan 8.150 nan 0.000 0.463 42 P HA -0.203 nan 4.420 nan 0.000 0.216 42 P C 1.821 179.123 177.300 0.004 0.000 1.150 42 P CA 2.481 65.579 63.100 -0.003 0.000 0.843 42 P CB 0.067 31.761 31.700 -0.011 0.000 0.787 43 T N -2.649 111.908 114.554 0.005 0.000 2.833 43 T HA -0.123 4.227 4.350 0.000 0.000 0.269 43 T C 1.889 176.595 174.700 0.011 0.000 1.054 43 T CA 1.338 63.442 62.100 0.007 0.000 1.135 43 T CB -1.101 67.771 68.868 0.007 0.000 0.869 43 T HN 0.024 nan 8.240 nan 0.000 0.466 44 A N 1.454 124.279 122.820 0.008 0.000 1.897 44 A HA 0.233 4.553 4.320 0.000 0.000 0.215 44 A C 2.267 179.866 177.584 0.025 0.000 1.181 44 A CA 1.110 53.150 52.037 0.005 0.000 0.620 44 A CB -0.832 18.155 19.000 -0.021 0.000 0.821 44 A HN 0.412 nan 8.150 nan 0.000 0.443 45 L N 0.410 121.643 121.223 0.017 0.000 2.012 45 L HA -0.202 4.138 4.340 0.000 0.000 0.210 45 L C 2.254 179.173 176.870 0.081 0.000 1.073 45 L CA 2.773 57.644 54.840 0.051 0.000 0.748 45 L CB -0.673 41.400 42.059 0.023 0.000 0.891 45 L HN 0.621 nan 8.230 nan 0.000 0.431 46 E N -1.443 118.782 120.200 0.041 0.000 2.077 46 E HA -0.223 4.127 4.350 0.000 0.000 0.193 46 E C 1.897 178.511 176.600 0.024 0.000 0.989 46 E CA 1.778 58.193 56.400 0.025 0.000 0.800 46 E CB -0.093 29.613 29.700 0.009 0.000 0.746 46 E HN 0.580 nan 8.360 nan 0.000 0.452 47 T N 0.074 114.648 114.554 0.033 0.000 2.720 47 T HA -0.213 4.137 4.350 0.000 0.000 0.268 47 T C 1.482 176.205 174.700 0.040 0.000 1.037 47 T CA 1.555 63.670 62.100 0.026 0.000 1.144 47 T CB -0.525 68.361 68.868 0.029 0.000 0.864 47 T HN 0.372 nan 8.240 nan 0.000 0.444 48 Y N 2.501 122.774 120.300 -0.045 0.000 2.163 48 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 48 Y C 2.479 178.353 175.900 -0.044 0.000 1.136 48 Y CA 1.201 59.271 58.100 -0.049 0.000 1.147 48 Y CB -0.130 38.296 38.460 -0.057 0.000 0.987 48 Y HN -0.057 nan 8.280 nan 0.000 0.509 49 R N -0.406 120.024 120.500 -0.117 0.000 2.080 49 R HA -0.136 4.204 4.340 0.000 0.000 0.236 49 R C 2.179 178.379 176.300 -0.168 0.000 1.137 49 R CA 1.964 57.952 56.100 -0.188 0.000 0.943 49 R CB -1.395 28.876 30.300 -0.049 0.000 0.846 49 R HN 0.343 nan 8.270 nan 0.000 0.431 50 T N 1.491 115.989 114.554 -0.095 0.000 2.708 50 T HA -0.078 4.272 4.350 0.000 0.000 0.266 50 T C 2.117 176.762 174.700 -0.092 0.000 1.037 50 T CA 1.460 63.515 62.100 -0.075 0.000 1.146 50 T CB -0.220 68.623 68.868 -0.041 0.000 0.865 50 T HN -0.010 nan 8.240 nan 0.000 0.435 51 V N 1.420 121.274 119.914 -0.101 0.000 2.407 51 V HA -0.099 4.021 4.120 0.000 0.000 0.248 51 V C 2.851 178.862 176.094 -0.138 0.000 1.055 51 V CA 1.830 64.072 62.300 -0.097 0.000 1.049 51 V CB -1.414 30.363 31.823 -0.075 0.000 0.662 51 V HN 0.599 nan 8.190 nan 0.000 0.455 52 G N -0.401 108.259 108.800 -0.233 0.000 2.476 52 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 52 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 52 G C 1.596 176.402 174.900 -0.158 0.000 1.164 52 G CA 1.007 45.952 45.100 -0.259 0.000 0.768 52 G HN 0.484 nan 8.290 nan 0.000 0.560 53 E N 0.702 120.823 120.200 -0.131 0.000 2.072 53 E HA -0.069 4.281 4.350 0.000 0.000 0.191 53 E C 2.648 179.215 176.600 -0.056 0.000 0.985 53 E CA 0.639 56.991 56.400 -0.080 0.000 0.801 53 E CB -0.259 29.401 29.700 -0.067 0.000 0.750 53 E HN 0.528 nan 8.360 nan 0.000 0.452 54 I N 1.251 121.787 120.570 -0.057 0.000 2.179 54 I HA -0.282 3.888 4.170 0.000 0.000 0.242 54 I C 2.486 178.583 176.117 -0.033 0.000 1.088 54 I CA 1.300 62.577 61.300 -0.038 0.000 1.357 54 I CB -0.493 37.486 38.000 -0.035 0.000 1.051 54 I HN 0.119 nan 8.210 nan 0.000 0.409 55 N N 1.491 120.162 118.700 -0.048 0.000 2.061 55 N HA -0.207 4.533 4.740 0.000 0.000 0.193 55 N C 1.845 177.340 175.510 -0.025 0.000 1.030 55 N CA 1.529 54.555 53.050 -0.040 0.000 0.856 55 N CB -0.124 38.326 38.487 -0.062 0.000 1.023 55 N HN 0.189 nan 8.380 nan 0.000 0.424 56 R N -0.318 120.164 120.500 -0.030 0.000 2.303 56 R HA 0.010 4.350 4.340 0.000 0.000 0.225 56 R C 1.145 177.448 176.300 0.006 0.000 1.114 56 R CA 0.707 56.804 56.100 -0.005 0.000 1.007 56 R CB -0.121 30.178 30.300 -0.003 0.000 0.861 56 R HN 0.288 nan 8.270 nan 0.000 0.471 57 R N 1.085 121.585 120.500 -0.001 0.000 2.393 57 R HA 0.039 4.379 4.340 0.000 0.000 0.244 57 R C 0.160 176.466 176.300 0.010 0.000 0.920 57 R CA -0.204 55.899 56.100 0.005 0.000 1.076 57 R CB 0.077 30.377 30.300 -0.001 0.000 1.119 57 R HN 0.256 nan 8.270 nan 0.000 0.524 58 N N -0.260 118.448 118.700 0.013 0.000 2.431 58 N HA -0.055 4.685 4.740 0.000 0.000 0.289 58 N C 0.803 176.331 175.510 0.031 0.000 1.277 58 N CA -0.148 52.914 53.050 0.019 0.000 0.972 58 N CB 0.272 38.769 38.487 0.017 0.000 1.143 58 N HN -0.141 nan 8.380 nan 0.000 0.578 59 S N -1.723 114.002 115.700 0.041 0.000 2.607 59 S HA 0.148 4.618 4.470 0.000 0.000 0.224 59 S C 0.718 175.359 174.600 0.068 0.000 0.969 59 S CA -0.299 57.932 58.200 0.052 0.000 0.927 59 S CB -0.734 62.502 63.200 0.062 0.000 0.772 59 S HN 0.430 nan 8.310 nan 0.000 0.533 60 L N 2.253 123.517 121.223 0.067 0.000 2.399 60 L HA 0.428 4.768 4.340 0.000 0.000 0.265 60 L C 0.996 177.909 176.870 0.073 0.000 1.089 60 L CA -0.836 54.056 54.840 0.086 0.000 0.802 60 L CB 1.070 43.171 42.059 0.071 0.000 1.180 60 L HN 0.190 nan 8.230 nan 0.000 0.454 61 T N -2.311 112.292 114.554 0.083 0.000 2.813 61 T HA 0.177 4.527 4.350 0.000 0.000 0.297 61 T C -1.902 172.843 174.700 0.074 0.000 1.036 61 T CA -1.480 60.660 62.100 0.067 0.000 1.044 61 T CB 0.919 69.824 68.868 0.063 0.000 0.993 61 T HN 0.359 nan 8.240 nan 0.000 0.535 62 P HA -0.071 nan 4.420 nan 0.000 0.216 62 P C 1.603 178.976 177.300 0.122 0.000 1.150 62 P CA 1.148 64.314 63.100 0.110 0.000 0.843 62 P CB -0.295 31.473 31.700 0.113 0.000 0.787 63 T N -0.221 114.390 114.554 0.095 0.000 2.701 63 T HA -0.136 4.214 4.350 0.000 0.000 0.263 63 T C 1.643 176.397 174.700 0.090 0.000 1.040 63 T CA 1.356 63.511 62.100 0.092 0.000 1.147 63 T CB -0.699 68.210 68.868 0.069 0.000 0.865 63 T HN 0.318 nan 8.240 nan 0.000 0.426 64 E N 0.863 121.117 120.200 0.090 0.000 2.118 64 E HA -0.146 4.204 4.350 0.000 0.000 0.195 64 E C 2.528 179.161 176.600 0.055 0.000 0.992 64 E CA 0.891 57.342 56.400 0.086 0.000 0.804 64 E CB -0.128 29.643 29.700 0.118 0.000 0.741 64 E HN 0.379 nan 8.360 nan 0.000 0.458 65 R N 0.604 121.138 120.500 0.056 0.000 2.096 65 R HA -0.125 4.215 4.340 0.000 0.000 0.235 65 R C 2.120 178.421 176.300 0.002 0.000 1.127 65 R CA 0.966 57.080 56.100 0.023 0.000 0.968 65 R CB -0.068 30.247 30.300 0.024 0.000 0.861 65 R HN 0.129 nan 8.270 nan 0.000 0.440 66 E N 0.379 120.612 120.200 0.055 0.000 2.107 66 E HA -0.098 4.252 4.350 0.000 0.000 0.191 66 E C 2.191 178.800 176.600 0.015 0.000 0.982 66 E CA 0.724 57.156 56.400 0.054 0.000 0.809 66 E CB -0.243 29.561 29.700 0.173 0.000 0.756 66 E HN 0.100 nan 8.360 nan 0.000 0.459 67 V N 1.136 121.071 119.914 0.035 0.000 2.282 67 V HA -0.266 3.854 4.120 0.000 0.000 0.249 67 V C 2.557 178.649 176.094 -0.003 0.000 1.057 67 V CA 1.641 63.958 62.300 0.029 0.000 1.032 67 V CB -0.703 31.150 31.823 0.051 0.000 0.645 67 V HN 0.072 nan 8.190 nan 0.000 0.447 68 V N -0.598 119.304 119.914 -0.020 0.000 2.261 68 V HA -0.263 3.857 4.120 0.000 0.000 0.246 68 V C 2.596 178.633 176.094 -0.097 0.000 1.047 68 V CA 1.925 64.198 62.300 -0.045 0.000 1.015 68 V CB -0.699 31.098 31.823 -0.043 0.000 0.642 68 V HN 0.516 nan 8.190 nan 0.000 0.446 69 Q N -0.493 119.204 119.800 -0.173 0.000 2.084 69 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 69 Q C 2.216 178.052 176.000 -0.273 0.000 0.978 69 Q CA 1.761 57.359 55.803 -0.342 0.000 0.844 69 Q CB -0.401 27.859 28.738 -0.797 0.000 0.898 69 Q HN 0.615 nan 8.270 nan 0.000 0.426 70 I N 0.366 120.838 120.570 -0.164 0.000 2.202 70 I HA -0.242 3.928 4.170 0.000 0.000 0.242 70 I C 2.146 178.253 176.117 -0.016 0.000 1.091 70 I CA 1.343 62.618 61.300 -0.041 0.000 1.368 70 I CB -0.481 37.533 38.000 0.024 0.000 1.058 70 I HN 0.142 nan 8.210 nan 0.000 0.410 71 T N 0.824 115.367 114.554 -0.018 0.000 2.788 71 T HA -0.161 4.189 4.350 0.000 0.000 0.268 71 T C 2.026 176.720 174.700 -0.011 0.000 1.044 71 T CA 1.454 63.551 62.100 -0.004 0.000 1.139 71 T CB -0.295 68.572 68.868 -0.001 0.000 0.867 71 T HN 0.478 nan 8.240 nan 0.000 0.454 72 A N 1.478 124.278 122.820 -0.033 0.000 1.873 72 A HA 0.225 4.545 4.320 0.000 0.000 0.215 72 A C 2.683 180.273 177.584 0.009 0.000 1.186 72 A CA 1.703 53.725 52.037 -0.024 0.000 0.616 72 A CB -1.176 17.793 19.000 -0.052 0.000 0.823 72 A HN 0.491 nan 8.150 nan 0.000 0.442 73 A N -0.500 122.325 122.820 0.009 0.000 1.940 73 A HA -0.044 4.276 4.320 0.000 0.000 0.219 73 A C 2.234 179.854 177.584 0.060 0.000 1.176 73 A CA 1.972 54.043 52.037 0.056 0.000 0.631 73 A CB -0.918 18.134 19.000 0.087 0.000 0.814 73 A HN 0.401 nan 8.150 nan 0.000 0.446 74 V N -0.509 119.430 119.914 0.043 0.000 2.307 74 V HA -0.198 3.922 4.120 0.000 0.000 0.245 74 V C 2.701 178.816 176.094 0.035 0.000 1.045 74 V CA 2.402 64.727 62.300 0.041 0.000 1.024 74 V CB -1.289 30.555 31.823 0.034 0.000 0.651 74 V HN 0.596 nan 8.190 nan 0.000 0.449 75 T N 0.293 114.863 114.554 0.027 0.000 2.833 75 T HA -0.129 4.221 4.350 0.000 0.000 0.269 75 T C 1.613 176.335 174.700 0.036 0.000 1.054 75 T CA 1.350 63.463 62.100 0.023 0.000 1.135 75 T CB -0.315 68.558 68.868 0.010 0.000 0.869 75 T HN 0.370 nan 8.240 nan 0.000 0.466 76 N N 0.397 119.132 118.700 0.059 0.000 2.398 76 N HA 0.150 4.890 4.740 0.000 0.000 0.188 76 N C 1.266 176.816 175.510 0.067 0.000 1.122 76 N CA 0.555 53.659 53.050 0.090 0.000 0.866 76 N CB 0.132 38.717 38.487 0.163 0.000 0.970 76 N HN 0.520 nan 8.380 nan 0.000 0.462 77 G N 0.866 109.699 108.800 0.055 0.000 2.225 77 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 77 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 77 G C -0.044 174.893 174.900 0.062 0.000 1.060 77 G CA 0.284 45.411 45.100 0.046 0.000 0.833 77 G HN 0.463 nan 8.290 nan 0.000 0.498 78 C N 0.927 120.278 119.300 0.085 0.000 2.250 78 C HA 0.762 5.222 4.460 0.000 0.000 0.319 78 C C 1.996 177.063 174.990 0.128 0.000 1.124 78 C CA 0.276 59.360 59.018 0.111 0.000 1.527 78 C CB -0.366 27.453 27.740 0.131 0.000 2.001 78 C HN 1.217 nan 8.230 nan 0.000 0.435 79 A N 4.254 127.144 122.820 0.117 0.000 1.908 79 A HA -0.139 4.181 4.320 0.000 0.000 0.218 79 A C 1.745 179.406 177.584 0.128 0.000 1.181 79 A CA 1.873 53.973 52.037 0.105 0.000 0.627 79 A CB -0.766 18.283 19.000 0.081 0.000 0.818 79 A HN 0.949 nan 8.150 nan 0.000 0.445 80 F N 0.763 120.744 119.950 0.052 0.000 2.095 80 F HA -0.290 4.237 4.527 0.000 0.000 0.298 80 F C 2.496 178.338 175.800 0.069 0.000 1.104 80 F CA 2.071 60.102 58.000 0.052 0.000 1.232 80 F CB -0.326 38.691 39.000 0.027 0.000 0.987 80 F HN 0.369 nan 8.300 nan 0.000 0.475 81 C N -1.064 118.463 119.300 0.377 0.000 2.440 81 C HA -0.082 4.378 4.460 0.000 0.000 0.278 81 C C 2.744 177.886 174.990 0.252 0.000 1.295 81 C CA 0.545 59.769 59.018 0.342 0.000 1.738 81 C CB -1.392 26.525 27.740 0.295 0.000 1.987 81 C HN 0.378 nan 8.230 nan 0.000 0.492 82 V N 1.819 121.833 119.914 0.166 0.000 2.343 82 V HA -0.209 3.911 4.120 0.000 0.000 0.247 82 V C 2.859 179.014 176.094 0.102 0.000 1.051 82 V CA 2.321 64.698 62.300 0.129 0.000 1.036 82 V CB -1.259 30.619 31.823 0.093 0.000 0.654 82 V HN 0.607 nan 8.190 nan 0.000 0.451 83 A N 0.345 123.190 122.820 0.042 0.000 1.873 83 A HA -0.068 4.252 4.320 0.000 0.000 0.215 83 A C 2.423 179.980 177.584 -0.045 0.000 1.186 83 A CA 1.908 53.953 52.037 0.012 0.000 0.616 83 A CB -1.240 17.719 19.000 -0.069 0.000 0.823 83 A HN 0.519 nan 8.150 nan 0.000 0.442 84 G N -1.448 107.291 108.800 -0.102 0.000 2.421 84 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 84 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 84 G C 1.529 176.351 174.900 -0.129 0.000 1.171 84 G CA 1.070 46.098 45.100 -0.119 0.000 0.775 84 G HN 0.677 nan 8.290 nan 0.000 0.543 85 H N 0.176 119.272 119.070 0.043 0.000 2.428 85 H HA -0.013 4.543 4.556 0.000 0.000 0.296 85 H C 2.873 178.239 175.328 0.062 0.000 1.062 85 H CA 1.498 57.585 56.048 0.065 0.000 1.350 85 H CB -0.195 29.596 29.762 0.048 0.000 1.403 85 H HN 0.256 nan 8.280 nan 0.000 0.533 86 T N 0.863 115.469 114.554 0.086 0.000 2.708 86 T HA -0.119 4.231 4.350 0.000 0.000 0.266 86 T C 2.335 176.903 174.700 -0.219 0.000 1.037 86 T CA 1.259 63.356 62.100 -0.005 0.000 1.146 86 T CB -0.320 68.570 68.868 0.037 0.000 0.865 86 T HN 0.441 nan 8.240 nan 0.000 0.435 87 A N 0.819 123.354 122.820 -0.475 0.000 1.902 87 A HA -0.030 4.290 4.320 0.000 0.000 0.217 87 A C 2.031 179.449 177.584 -0.275 0.000 1.181 87 A CA 1.400 52.960 52.037 -0.795 0.000 0.623 87 A CB -0.963 17.581 19.000 -0.761 0.000 0.818 87 A HN 0.522 nan 8.150 nan 0.000 0.443 88 F N 1.310 121.129 119.950 -0.218 0.000 2.134 88 F HA -0.148 4.379 4.527 0.000 0.000 0.299 88 F C 2.465 178.225 175.800 -0.066 0.000 1.097 88 F CA 1.950 59.884 58.000 -0.110 0.000 1.264 88 F CB -0.204 38.747 39.000 -0.081 0.000 1.001 88 F HN 0.192 nan 8.300 nan 0.000 0.479 89 S N 0.781 116.540 115.700 0.097 0.000 2.402 89 S HA -0.105 4.365 4.470 0.000 0.000 0.229 89 S C 2.085 176.630 174.600 -0.092 0.000 1.021 89 S CA 1.390 59.605 58.200 0.023 0.000 0.974 89 S CB -0.373 62.896 63.200 0.116 0.000 0.800 89 S HN 0.405 nan 8.310 nan 0.000 0.484 90 I N 0.912 121.414 120.570 -0.113 0.000 2.235 90 I HA -0.114 4.056 4.170 0.000 0.000 0.241 90 I C 2.235 178.281 176.117 -0.118 0.000 1.085 90 I CA 1.144 62.390 61.300 -0.089 0.000 1.378 90 I CB -0.125 37.837 38.000 -0.063 0.000 1.076 90 I HN 0.188 nan 8.210 nan 0.000 0.415 91 K N -0.191 120.107 120.400 -0.169 0.000 2.098 91 K HA -0.083 4.237 4.320 0.000 0.000 0.203 91 K C 2.200 178.669 176.600 -0.218 0.000 1.051 91 K CA 0.703 56.902 56.287 -0.146 0.000 0.957 91 K CB 0.028 32.461 32.500 -0.112 0.000 0.738 91 K HN 0.066 nan 8.250 nan 0.000 0.447 92 Q N 0.438 119.989 119.800 -0.415 0.000 2.165 92 Q HA 0.135 4.475 4.340 0.000 0.000 0.197 92 Q C 1.784 177.557 176.000 -0.378 0.000 0.952 92 Q CA 1.214 56.708 55.803 -0.515 0.000 0.848 92 Q CB 0.456 28.521 28.738 -1.122 0.000 0.931 92 Q HN 0.303 nan 8.270 nan 0.000 0.470 93 I N -0.252 120.103 120.570 -0.359 0.000 3.854 93 I HA -0.019 4.151 4.170 0.000 0.000 0.312 93 I C -0.174 175.883 176.117 -0.101 0.000 1.273 93 I CA -0.062 61.127 61.300 -0.185 0.000 1.298 93 I CB 0.332 38.261 38.000 -0.119 0.000 1.071 93 I HN 0.078 nan 8.210 nan 0.000 0.428 97 P HA -0.103 nan 4.420 nan 0.000 0.216 97 P C 0.653 177.972 177.300 0.031 0.000 1.150 97 P CA 1.557 64.675 63.100 0.030 0.000 0.837 97 P CB 0.294 32.011 31.700 0.027 0.000 0.786 98 D N -1.059 119.357 120.400 0.026 0.000 2.144 98 D HA -0.116 4.524 4.640 0.000 0.000 0.200 98 D C 1.827 178.145 176.300 0.030 0.000 0.978 98 D CA 0.772 54.788 54.000 0.026 0.000 0.833 98 D CB -0.792 40.021 40.800 0.022 0.000 0.961 98 D HN 0.066 nan 8.370 nan 0.000 0.470 99 L N 0.470 121.712 121.223 0.032 0.000 2.027 99 L HA -0.062 4.278 4.340 0.000 0.000 0.206 99 L C 2.026 178.921 176.870 0.042 0.000 1.074 99 L CA 1.311 56.173 54.840 0.037 0.000 0.745 99 L CB -0.821 41.261 42.059 0.037 0.000 0.898 99 L HN -0.001 nan 8.230 nan 0.000 0.433 100 L N 0.055 121.304 121.223 0.043 0.000 2.042 100 L HA -0.231 4.109 4.340 0.000 0.000 0.210 100 L C 2.520 179.420 176.870 0.050 0.000 1.076 100 L CA 2.279 57.149 54.840 0.051 0.000 0.749 100 L CB -0.903 41.187 42.059 0.052 0.000 0.893 100 L HN 0.627 nan 8.230 nan 0.000 0.432 101 E N -0.678 119.548 120.200 0.045 0.000 2.028 101 E HA -0.229 4.121 4.350 0.000 0.000 0.191 101 E C 2.116 178.739 176.600 0.039 0.000 0.988 101 E CA 1.167 57.592 56.400 0.042 0.000 0.799 101 E CB -0.233 29.488 29.700 0.036 0.000 0.755 101 E HN 0.571 nan 8.360 nan 0.000 0.447 102 A N 1.357 124.199 122.820 0.037 0.000 1.892 102 A HA -0.212 4.108 4.320 0.000 0.000 0.218 102 A C 2.272 179.879 177.584 0.039 0.000 1.188 102 A CA 1.656 53.715 52.037 0.036 0.000 0.631 102 A CB -0.888 18.133 19.000 0.036 0.000 0.822 102 A HN 0.353 nan 8.150 nan 0.000 0.447 103 L N -1.184 120.064 121.223 0.043 0.000 2.017 103 L HA -0.219 4.121 4.340 0.000 0.000 0.208 103 L C 2.897 179.793 176.870 0.043 0.000 1.073 103 L CA 1.738 56.604 54.840 0.044 0.000 0.745 103 L CB -0.516 41.572 42.059 0.048 0.000 0.894 103 L HN 0.373 nan 8.230 nan 0.000 0.432 104 R N -0.099 120.430 120.500 0.048 0.000 2.105 104 R HA -0.132 4.208 4.340 0.000 0.000 0.239 104 R C 1.581 177.906 176.300 0.042 0.000 1.135 104 R CA 1.383 57.514 56.100 0.050 0.000 0.967 104 R CB -0.412 29.922 30.300 0.057 0.000 0.861 104 R HN 0.378 nan 8.270 nan 0.000 0.442 105 N N -0.031 118.692 118.700 0.038 0.000 2.336 105 N HA 0.103 4.843 4.740 0.000 0.000 0.189 105 N C 0.136 175.663 175.510 0.030 0.000 1.113 105 N CA 0.723 53.792 53.050 0.032 0.000 0.858 105 N CB 0.829 39.334 38.487 0.030 0.000 0.970 105 N HN 0.196 nan 8.380 nan 0.000 0.471 106 A N 0.160 122.999 122.820 0.031 0.000 2.783 106 A HA -0.195 4.125 4.320 0.000 0.000 0.292 106 A C 0.689 178.291 177.584 0.029 0.000 1.495 106 A CA 1.315 53.370 52.037 0.029 0.000 0.787 106 A CB -2.497 16.518 19.000 0.025 0.000 1.017 106 A HN 0.426 nan 8.150 nan 0.000 0.516 107 T N -3.159 111.414 114.554 0.031 0.000 2.950 107 T HA 0.738 5.088 4.350 0.000 0.000 0.288 107 T C -2.720 172.000 174.700 0.034 0.000 1.035 107 T CA -2.060 60.058 62.100 0.030 0.000 1.028 107 T CB 1.659 70.543 68.868 0.027 0.000 1.109 107 T HN 0.121 nan 8.240 nan 0.000 0.514 108 P HA 0.285 nan 4.420 nan 0.000 0.268 108 P C -0.620 176.701 177.300 0.035 0.000 1.205 108 P CA -0.260 62.861 63.100 0.036 0.000 0.771 108 P CB 0.169 31.889 31.700 0.033 0.000 0.858 109 I N 3.284 123.878 120.570 0.040 0.000 2.308 109 I HA 0.066 4.236 4.170 0.000 0.000 0.293 109 I C 0.894 177.030 176.117 0.032 0.000 1.078 109 I CA 0.090 61.413 61.300 0.038 0.000 1.292 109 I CB 0.601 38.628 38.000 0.046 0.000 1.423 109 I HN 0.301 nan 8.210 nan 0.000 0.493 110 D N 3.918 124.333 120.400 0.026 0.000 2.249 110 D HA -0.127 4.513 4.640 0.000 0.000 0.205 110 D C 1.388 177.698 176.300 0.017 0.000 0.962 110 D CA 0.872 54.885 54.000 0.021 0.000 0.860 110 D CB 0.142 40.953 40.800 0.018 0.000 0.955 110 D HN 0.619 nan 8.370 nan 0.000 0.505 111 D N -0.188 120.222 120.400 0.017 0.000 2.317 111 D HA -0.100 4.540 4.640 0.000 0.000 0.211 111 D C 0.104 176.410 176.300 0.010 0.000 0.966 111 D CA 0.467 54.474 54.000 0.012 0.000 0.876 111 D CB 0.390 41.197 40.800 0.013 0.000 0.927 111 D HN -0.010 nan 8.370 nan 0.000 0.519 112 D N 0.046 120.455 120.400 0.015 0.000 2.337 112 D HA 0.170 4.810 4.640 0.000 0.000 0.238 112 D C -2.180 174.133 176.300 0.022 0.000 1.331 112 D CA -1.672 52.336 54.000 0.013 0.000 0.967 112 D CB 2.118 42.930 40.800 0.021 0.000 1.382 112 D HN -0.256 nan 8.370 nan 0.000 0.549 113 P HA -0.076 nan 4.420 nan 0.000 0.217 113 P C 1.464 178.781 177.300 0.028 0.000 1.150 113 P CA 0.791 63.900 63.100 0.015 0.000 0.832 113 P CB 0.606 32.302 31.700 -0.008 0.000 0.787 114 K N -0.204 120.195 120.400 -0.002 0.000 1.991 114 K HA -0.139 4.181 4.320 0.000 0.000 0.212 114 K C 1.991 178.695 176.600 0.173 0.000 1.049 114 K CA 1.478 57.769 56.287 0.006 0.000 0.932 114 K CB -0.740 31.685 32.500 -0.124 0.000 0.717 114 K HN 0.110 nan 8.250 nan 0.000 0.441 115 L N 0.351 121.650 121.223 0.127 0.000 2.093 115 L HA -0.179 4.161 4.340 0.000 0.000 0.208 115 L C 2.219 179.168 176.870 0.132 0.000 1.085 115 L CA 1.141 56.072 54.840 0.151 0.000 0.755 115 L CB -0.465 41.655 42.059 0.101 0.000 0.904 115 L HN 0.286 nan 8.230 nan 0.000 0.435 116 D N -0.150 120.312 120.400 0.102 0.000 2.117 116 D HA -0.184 4.456 4.640 0.000 0.000 0.197 116 D C 2.003 178.376 176.300 0.122 0.000 0.987 116 D CA 1.686 55.741 54.000 0.092 0.000 0.829 116 D CB 0.147 40.988 40.800 0.068 0.000 0.961 116 D HN 0.083 nan 8.370 nan 0.000 0.460 117 T N 0.154 114.796 114.554 0.147 0.000 2.759 117 T HA -0.151 4.199 4.350 0.000 0.000 0.269 117 T C 1.761 176.621 174.700 0.266 0.000 1.042 117 T CA 1.125 63.343 62.100 0.197 0.000 1.140 117 T CB -0.356 68.621 68.868 0.182 0.000 0.864 117 T HN 0.140 nan 8.240 nan 0.000 0.455 118 L N 1.332 122.697 121.223 0.236 0.000 2.056 118 L HA 0.175 4.515 4.340 0.000 0.000 0.207 118 L C 2.559 179.533 176.870 0.173 0.000 1.078 118 L CA 1.772 56.722 54.840 0.184 0.000 0.749 118 L CB -1.027 41.051 42.059 0.032 0.000 0.901 118 L HN 0.187 nan 8.230 nan 0.000 0.433 119 A N -0.301 122.597 122.820 0.130 0.000 1.877 119 A HA -0.246 4.074 4.320 0.000 0.000 0.216 119 A C 2.359 179.998 177.584 0.090 0.000 1.186 119 A CA 2.117 54.207 52.037 0.088 0.000 0.620 119 A CB -0.559 18.485 19.000 0.073 0.000 0.822 119 A HN 0.503 nan 8.150 nan 0.000 0.443 120 K N -1.778 118.695 120.400 0.121 0.000 2.148 120 K HA -0.046 4.274 4.320 0.000 0.000 0.204 120 K C 1.681 178.349 176.600 0.115 0.000 1.050 120 K CA 1.299 57.650 56.287 0.105 0.000 0.942 120 K CB -0.259 32.311 32.500 0.117 0.000 0.724 120 K HN 0.505 nan 8.250 nan 0.000 0.446 121 F N 1.742 121.697 119.950 0.007 0.000 2.186 121 F HA -0.183 4.344 4.527 0.000 0.000 0.299 121 F C 2.010 177.733 175.800 -0.128 0.000 1.090 121 F CA 1.397 59.349 58.000 -0.080 0.000 1.307 121 F CB -0.353 38.552 39.000 -0.159 0.000 1.019 121 F HN -0.093 nan 8.300 nan 0.000 0.489 122 T N 1.453 115.971 114.554 -0.060 0.000 2.708 122 T HA -0.203 4.147 4.350 0.000 0.000 0.266 122 T C 2.129 176.734 174.700 -0.159 0.000 1.037 122 T CA 2.049 64.067 62.100 -0.138 0.000 1.146 122 T CB -0.527 68.318 68.868 -0.039 0.000 0.865 122 T HN 0.258 nan 8.240 nan 0.000 0.435 123 I N 1.470 121.986 120.570 -0.091 0.000 2.163 123 I HA -0.239 3.931 4.170 0.000 0.000 0.243 123 I C 2.928 178.974 176.117 -0.118 0.000 1.085 123 I CA 1.351 62.606 61.300 -0.075 0.000 1.347 123 I CB -0.511 37.470 38.000 -0.031 0.000 1.044 123 I HN 0.204 nan 8.210 nan 0.000 0.408 124 A N 0.214 122.936 122.820 -0.163 0.000 1.902 124 A HA -0.150 4.170 4.320 0.000 0.000 0.217 124 A C 2.457 179.877 177.584 -0.273 0.000 1.181 124 A CA 1.725 53.647 52.037 -0.191 0.000 0.623 124 A CB -0.985 17.902 19.000 -0.189 0.000 0.818 124 A HN 0.242 nan 8.150 nan 0.000 0.443 125 V N 0.185 119.837 119.914 -0.437 0.000 2.255 125 V HA -0.303 3.817 4.120 0.000 0.000 0.247 125 V C 2.442 178.410 176.094 -0.209 0.000 1.051 125 V CA 2.228 64.287 62.300 -0.401 0.000 1.018 125 V CB -0.630 30.898 31.823 -0.492 0.000 0.641 125 V HN 0.590 nan 8.190 nan 0.000 0.445 126 I N 0.247 120.721 120.570 -0.160 0.000 2.179 126 I HA -0.238 3.932 4.170 0.000 0.000 0.242 126 I C 2.343 178.426 176.117 -0.056 0.000 1.088 126 I CA 1.639 62.890 61.300 -0.081 0.000 1.357 126 I CB -0.460 37.509 38.000 -0.052 0.000 1.051 126 I HN 0.366 nan 8.210 nan 0.000 0.409 127 N N 0.155 118.817 118.700 -0.064 0.000 2.216 127 N HA -0.116 4.624 4.740 0.000 0.000 0.183 127 N C 1.775 177.258 175.510 -0.045 0.000 1.017 127 N CA 1.899 54.923 53.050 -0.043 0.000 0.861 127 N CB -0.454 38.009 38.487 -0.040 0.000 0.986 127 N HN 0.434 nan 8.380 nan 0.000 0.428 128 T N -1.744 112.770 114.554 -0.067 0.000 3.107 128 T HA 0.175 4.525 4.350 0.000 0.000 0.249 128 T C 0.386 175.051 174.700 -0.058 0.000 1.096 128 T CA -0.195 61.869 62.100 -0.060 0.000 1.012 128 T CB -0.152 68.674 68.868 -0.070 0.000 0.977 128 T HN 0.096 nan 8.240 nan 0.000 0.527 129 K N 0.759 121.125 120.400 -0.058 0.000 3.012 129 K HA -0.220 4.100 4.320 0.000 0.000 0.259 129 K C 1.178 177.740 176.600 -0.063 0.000 0.989 129 K CA 0.336 56.594 56.287 -0.048 0.000 0.728 129 K CB -1.964 30.521 32.500 -0.024 0.000 1.260 129 K HN 0.850 nan 8.250 nan 0.000 0.480 130 G N 0.072 108.813 108.800 -0.098 0.000 2.241 130 G HA2 -0.364 3.596 3.960 0.000 0.000 0.244 130 G HA3 -0.364 3.596 3.960 0.000 0.000 0.244 130 G C 0.183 175.032 174.900 -0.084 0.000 0.998 130 G CA 0.295 45.333 45.100 -0.104 0.000 0.621 130 G HN 0.395 nan 8.290 nan 0.000 0.519 131 R N 1.542 122.002 120.500 -0.067 0.000 4.576 131 R HA 0.336 4.676 4.340 0.000 0.000 0.185 131 R C 2.156 178.429 176.300 -0.045 0.000 1.837 131 R CA 0.317 56.387 56.100 -0.049 0.000 1.520 131 R CB -0.022 30.256 30.300 -0.037 0.000 1.403 131 R HN 0.654 nan 8.270 nan 0.000 0.831 132 V N -1.431 118.453 119.914 -0.049 0.000 2.515 132 V HA 0.104 4.224 4.120 0.000 0.000 0.250 132 V C 1.025 177.140 176.094 0.036 0.000 1.058 132 V CA 1.099 63.377 62.300 -0.037 0.000 1.064 132 V CB -0.820 30.970 31.823 -0.055 0.000 0.675 132 V HN 0.666 nan 8.190 nan 0.000 0.461 133 G N -0.277 108.554 108.800 0.053 0.000 2.619 133 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 133 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 133 G C -0.386 174.581 174.900 0.113 0.000 1.256 133 G CA 0.001 45.135 45.100 0.057 0.000 0.826 133 G HN 0.249 nan 8.290 nan 0.000 0.619 134 D N -0.268 120.184 120.400 0.087 0.000 2.144 134 D HA -0.065 4.575 4.640 0.000 0.000 0.199 134 D C 2.000 178.404 176.300 0.173 0.000 0.984 134 D CA 1.599 55.669 54.000 0.116 0.000 0.834 134 D CB 0.075 40.918 40.800 0.072 0.000 0.955 134 D HN 0.618 nan 8.370 nan 0.000 0.465 135 E N 0.215 120.498 120.200 0.140 0.000 2.051 135 E HA -0.068 4.282 4.350 0.000 0.000 0.189 135 E C 2.039 178.746 176.600 0.178 0.000 0.979 135 E CA 0.684 57.165 56.400 0.135 0.000 0.803 135 E CB 0.059 29.817 29.700 0.095 0.000 0.761 135 E HN 0.127 nan 8.360 nan 0.000 0.451 136 A N 0.719 123.659 122.820 0.200 0.000 1.908 136 A HA -0.212 4.108 4.320 0.000 0.000 0.218 136 A C 1.972 179.786 177.584 0.383 0.000 1.181 136 A CA 1.353 53.551 52.037 0.268 0.000 0.627 136 A CB -0.862 18.277 19.000 0.231 0.000 0.818 136 A HN 0.455 nan 8.150 nan 0.000 0.445 137 F N 0.556 120.652 119.950 0.244 0.000 2.146 137 F HA 0.020 4.547 4.527 0.000 0.000 0.298 137 F C 2.565 178.470 175.800 0.174 0.000 1.096 137 F CA 1.120 59.264 58.000 0.241 0.000 1.275 137 F CB -0.337 38.773 39.000 0.184 0.000 1.008 137 F HN 0.243 nan 8.300 nan 0.000 0.480 138 A N -0.302 122.688 122.820 0.284 0.000 1.972 138 A HA -0.184 4.137 4.320 0.000 0.000 0.219 138 A C 1.918 179.542 177.584 0.066 0.000 1.169 138 A CA 1.989 54.118 52.037 0.154 0.000 0.635 138 A CB -0.835 18.255 19.000 0.150 0.000 0.810 138 A HN 0.409 nan 8.150 nan 0.000 0.446 139 D N -1.291 119.167 120.400 0.096 0.000 2.149 139 D HA -0.076 4.564 4.640 0.000 0.000 0.201 139 D C 1.555 177.882 176.300 0.045 0.000 0.972 139 D CA 0.802 54.846 54.000 0.074 0.000 0.835 139 D CB -0.399 40.471 40.800 0.116 0.000 0.966 139 D HN 0.427 nan 8.370 nan 0.000 0.476 140 F N 1.655 121.503 119.950 -0.170 0.000 2.095 140 F HA -0.159 4.368 4.527 0.000 0.000 0.298 140 F C 2.123 177.763 175.800 -0.267 0.000 1.104 140 F CA 1.282 59.067 58.000 -0.358 0.000 1.232 140 F CB -0.318 38.095 39.000 -0.978 0.000 0.987 140 F HN -0.112 nan 8.300 nan 0.000 0.475 141 L N -0.241 120.810 121.223 -0.286 0.000 2.156 141 L HA -0.160 4.180 4.340 0.000 0.000 0.208 141 L C 2.405 179.152 176.870 -0.204 0.000 1.095 141 L CA 1.638 56.309 54.840 -0.281 0.000 0.770 141 L CB -0.957 40.998 42.059 -0.173 0.000 0.914 141 L HN 0.246 nan 8.230 nan 0.000 0.439 142 E N 0.362 120.484 120.200 -0.130 0.000 2.153 142 E HA -0.213 4.137 4.350 0.000 0.000 0.194 142 E C 2.077 178.596 176.600 -0.135 0.000 0.988 142 E CA 0.979 57.321 56.400 -0.097 0.000 0.811 142 E CB 0.183 29.855 29.700 -0.046 0.000 0.746 142 E HN 0.249 nan 8.360 nan 0.000 0.466 143 V N -0.402 119.407 119.914 -0.176 0.000 3.573 143 V HA 0.148 4.268 4.120 0.000 0.000 0.270 143 V C 1.095 176.976 176.094 -0.354 0.000 1.221 143 V CA 1.278 63.452 62.300 -0.210 0.000 1.163 143 V CB 0.298 32.027 31.823 -0.157 0.000 0.847 143 V HN 0.586 nan 8.190 nan 0.000 0.468 144 G N -1.757 106.814 108.800 -0.382 0.000 2.175 144 G HA2 -0.215 3.745 3.960 0.000 0.000 0.182 144 G HA3 -0.215 3.745 3.960 0.000 0.000 0.182 144 G C -0.125 174.452 174.900 -0.539 0.000 1.003 144 G CA -0.039 44.813 45.100 -0.413 0.000 0.666 144 G HN 0.422 nan 8.290 nan 0.000 0.506 145 Y N 1.526 121.493 120.300 -0.555 0.000 2.289 145 Y HA 0.610 5.160 4.550 0.000 0.000 0.332 145 Y C 1.388 177.003 175.900 -0.475 0.000 1.324 145 Y CA 0.584 58.264 58.100 -0.699 0.000 1.478 145 Y CB 0.989 38.471 38.460 -1.631 0.000 1.378 145 Y HN 0.325 nan 8.280 nan 0.000 0.558 146 T N -2.992 111.508 114.554 -0.092 0.000 2.907 146 T HA 0.378 4.728 4.350 0.000 0.000 0.290 146 T C -2.388 172.370 174.700 0.096 0.000 1.066 146 T CA -2.259 59.832 62.100 -0.015 0.000 1.012 146 T CB 1.851 70.732 68.868 0.023 0.000 1.184 146 T HN 0.175 nan 8.240 nan 0.000 0.522 147 P HA -0.103 nan 4.420 nan 0.000 0.216 147 P C 1.435 178.855 177.300 0.201 0.000 1.150 147 P CA 1.192 64.449 63.100 0.262 0.000 0.837 147 P CB 0.120 31.977 31.700 0.262 0.000 0.786 148 E N -0.324 119.959 120.200 0.139 0.000 2.058 148 E HA -0.247 4.103 4.350 0.000 0.000 0.194 148 E C 1.686 178.365 176.600 0.131 0.000 0.997 148 E CA 1.346 57.814 56.400 0.113 0.000 0.801 148 E CB -0.438 29.310 29.700 0.079 0.000 0.746 148 E HN 0.129 nan 8.360 nan 0.000 0.450 149 N N 0.791 119.588 118.700 0.163 0.000 2.120 149 N HA -0.176 4.564 4.740 0.000 0.000 0.188 149 N C 1.799 177.452 175.510 0.238 0.000 1.024 149 N CA 1.354 54.525 53.050 0.202 0.000 0.852 149 N CB -0.573 38.054 38.487 0.234 0.000 1.003 149 N HN 0.305 nan 8.380 nan 0.000 0.424 150 A N 1.571 124.563 122.820 0.287 0.000 1.892 150 A HA -0.107 4.213 4.320 0.000 0.000 0.218 150 A C 2.390 180.058 177.584 0.140 0.000 1.188 150 A CA 1.165 53.264 52.037 0.104 0.000 0.631 150 A CB -0.809 18.307 19.000 0.195 0.000 0.822 150 A HN 0.232 nan 8.150 nan 0.000 0.447 151 L N -0.799 120.508 121.223 0.141 0.000 2.156 151 L HA -0.117 4.223 4.340 0.000 0.000 0.208 151 L C 1.820 178.727 176.870 0.063 0.000 1.095 151 L CA 1.009 55.906 54.840 0.094 0.000 0.770 151 L CB -0.549 41.560 42.059 0.084 0.000 0.914 151 L HN 0.275 nan 8.230 nan 0.000 0.439 152 D N -0.214 120.227 120.400 0.070 0.000 2.219 152 D HA -0.123 4.517 4.640 0.000 0.000 0.205 152 D C 2.312 178.631 176.300 0.031 0.000 0.970 152 D CA 0.944 54.972 54.000 0.046 0.000 0.851 152 D CB 0.102 40.934 40.800 0.053 0.000 0.943 152 D HN 0.118 nan 8.370 nan 0.000 0.488 153 V N 0.641 120.581 119.914 0.044 0.000 2.307 153 V HA -0.202 3.918 4.120 0.000 0.000 0.245 153 V C 2.695 178.781 176.094 -0.014 0.000 1.045 153 V CA 0.926 63.237 62.300 0.018 0.000 1.024 153 V CB -0.440 31.412 31.823 0.049 0.000 0.651 153 V HN 0.052 nan 8.190 nan 0.000 0.449 154 V N 0.031 119.943 119.914 -0.003 0.000 2.324 154 V HA -0.280 3.840 4.120 0.000 0.000 0.250 154 V C 2.436 178.511 176.094 -0.032 0.000 1.060 154 V CA 2.141 64.424 62.300 -0.028 0.000 1.042 154 V CB -0.763 31.054 31.823 -0.010 0.000 0.650 154 V HN 0.523 nan 8.190 nan 0.000 0.450 155 L N 1.630 122.843 121.223 -0.017 0.000 2.012 155 L HA -0.091 4.249 4.340 0.000 0.000 0.210 155 L C 2.342 179.188 176.870 -0.040 0.000 1.073 155 L CA 2.587 57.413 54.840 -0.024 0.000 0.748 155 L CB -1.491 40.560 42.059 -0.012 0.000 0.891 155 L HN 0.272 nan 8.230 nan 0.000 0.431 156 G N -1.303 107.473 108.800 -0.040 0.000 2.402 156 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 156 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 156 G C 1.564 176.422 174.900 -0.071 0.000 1.162 156 G CA 0.980 46.045 45.100 -0.057 0.000 0.777 156 G HN 0.346 nan 8.290 nan 0.000 0.539 157 V N 0.971 120.842 119.914 -0.072 0.000 2.332 157 V HA -0.208 3.912 4.120 0.000 0.000 0.248 157 V C 3.066 179.097 176.094 -0.105 0.000 1.055 157 V CA 2.282 64.529 62.300 -0.088 0.000 1.038 157 V CB -0.467 31.301 31.823 -0.091 0.000 0.651 157 V HN 0.513 nan 8.190 nan 0.000 0.450 158 S N -0.152 115.494 115.700 -0.090 0.000 2.359 158 S HA -0.222 4.248 4.470 0.000 0.000 0.224 158 S C 1.986 176.523 174.600 -0.104 0.000 1.035 158 S CA 2.116 60.256 58.200 -0.100 0.000 1.018 158 S CB -0.388 62.772 63.200 -0.067 0.000 0.876 158 S HN 0.422 nan 8.310 nan 0.000 0.448 159 L N 1.944 123.124 121.223 -0.072 0.000 2.017 159 L HA 0.123 4.463 4.340 0.000 0.000 0.208 159 L C 2.562 179.414 176.870 -0.030 0.000 1.073 159 L CA 2.187 57.004 54.840 -0.037 0.000 0.745 159 L CB -1.344 40.693 42.059 -0.037 0.000 0.894 159 L HN 0.352 nan 8.230 nan 0.000 0.432 160 A N -0.813 121.968 122.820 -0.065 0.000 1.940 160 A HA -0.231 4.089 4.320 0.000 0.000 0.219 160 A C 2.490 179.981 177.584 -0.155 0.000 1.176 160 A CA 2.118 54.115 52.037 -0.066 0.000 0.631 160 A CB -1.160 17.794 19.000 -0.077 0.000 0.814 160 A HN 0.695 nan 8.150 nan 0.000 0.446 161 S N -0.212 115.311 115.700 -0.294 0.000 2.382 161 S HA -0.166 4.304 4.470 0.000 0.000 0.228 161 S C 1.866 176.130 174.600 -0.560 0.000 1.027 161 S CA 1.435 59.209 58.200 -0.710 0.000 0.991 161 S CB -0.668 61.998 63.200 -0.890 0.000 0.823 161 S HN 0.538 nan 8.310 nan 0.000 0.469 162 L N 2.521 123.586 121.223 -0.262 0.000 1.994 162 L HA -0.068 4.272 4.340 0.000 0.000 0.208 162 L C 2.759 179.556 176.870 -0.122 0.000 1.071 162 L CA 2.083 56.835 54.840 -0.146 0.000 0.745 162 L CB -1.292 40.742 42.059 -0.043 0.000 0.892 162 L HN 0.705 nan 8.230 nan 0.000 0.431 163 C N -1.256 117.993 119.300 -0.085 0.000 2.486 163 C HA 0.027 4.487 4.460 0.000 0.000 0.279 163 C C 2.317 177.268 174.990 -0.065 0.000 1.302 163 C CA 0.653 59.586 59.018 -0.142 0.000 1.720 163 C CB -1.915 25.738 27.740 -0.144 0.000 2.030 163 C HN 0.651 nan 8.230 nan 0.000 0.490 164 N N 0.460 119.165 118.700 0.008 0.000 2.084 164 N HA -0.134 4.606 4.740 0.000 0.000 0.190 164 N C 1.644 177.281 175.510 0.213 0.000 1.030 164 N CA 1.663 54.780 53.050 0.112 0.000 0.849 164 N CB -0.343 38.243 38.487 0.166 0.000 1.012 164 N HN 0.493 nan 8.380 nan 0.000 0.423 165 Y N 1.195 121.471 120.300 -0.040 0.000 2.263 165 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 165 Y C 2.477 178.333 175.900 -0.074 0.000 1.130 165 Y CA 0.117 58.192 58.100 -0.041 0.000 1.179 165 Y CB -1.067 37.374 38.460 -0.031 0.000 0.998 165 Y HN 0.055 nan 8.280 nan 0.000 0.532 166 A N 0.731 123.577 122.820 0.043 0.000 1.858 166 A HA -0.202 4.118 4.320 0.000 0.000 0.216 166 A C 2.213 179.696 177.584 -0.169 0.000 1.190 166 A CA 1.849 53.815 52.037 -0.118 0.000 0.617 166 A CB -0.759 18.112 19.000 -0.215 0.000 0.827 166 A HN 0.383 nan 8.150 nan 0.000 0.443 167 N N 0.815 119.423 118.700 -0.153 0.000 2.166 167 N HA -0.091 4.649 4.740 0.000 0.000 0.186 167 N C 0.521 176.008 175.510 -0.039 0.000 1.019 167 N CA 0.722 53.685 53.050 -0.145 0.000 0.856 167 N CB -0.674 37.742 38.487 -0.118 0.000 0.993 167 N HN 0.453 nan 8.380 nan 0.000 0.426 171 D N 1.655 122.087 120.400 0.052 0.000 2.735 171 D HA -0.123 4.517 4.640 0.000 0.000 0.235 171 D C 0.088 176.419 176.300 0.051 0.000 1.175 171 D CA 1.421 55.452 54.000 0.052 0.000 0.683 171 D CB -1.410 39.424 40.800 0.057 0.000 1.008 171 D HN 0.508 nan 8.370 nan 0.000 0.416 172 T N 2.304 116.865 114.554 0.013 0.000 2.867 172 T HA 0.288 4.638 4.350 0.000 0.000 0.297 172 T C -1.996 172.785 174.700 0.135 0.000 0.989 172 T CA -0.781 61.311 62.100 -0.013 0.000 1.159 172 T CB 0.910 69.633 68.868 -0.242 0.000 0.928 172 T HN 0.183 nan 8.240 nan 0.000 0.538 173 P HA 0.239 nan 4.420 nan 0.000 0.271 173 P C -0.261 177.220 177.300 0.302 0.000 1.216 173 P CA -0.348 62.851 63.100 0.165 0.000 0.776 173 P CB 0.380 32.144 31.700 0.106 0.000 0.881 174 I N 3.009 123.711 120.570 0.220 0.000 2.352 174 I HA 0.098 4.268 4.170 0.000 0.000 0.290 174 I C 0.593 176.746 176.117 0.061 0.000 1.036 174 I CA -0.458 60.909 61.300 0.112 0.000 1.336 174 I CB 0.240 38.217 38.000 -0.038 0.000 1.407 174 I HN 0.312 nan 8.210 nan 0.000 0.497 175 N N 8.737 127.483 118.700 0.077 0.000 2.395 175 N HA -0.008 4.732 4.740 0.000 0.000 0.246 175 N C -1.743 173.711 175.510 -0.093 0.000 1.246 175 N CA -0.621 52.439 53.050 0.016 0.000 0.879 175 N CB 0.064 38.559 38.487 0.014 0.000 1.098 175 N HN 0.345 nan 8.380 nan 0.000 0.444 176 P HA -0.174 nan 4.420 nan 0.000 0.217 176 P C 0.241 177.434 177.300 -0.178 0.000 1.151 176 P CA 1.356 64.385 63.100 -0.117 0.000 0.849 176 P CB 0.201 31.843 31.700 -0.096 0.000 0.787 177 E N -1.422 118.595 120.200 -0.306 0.000 2.511 177 E HA 0.018 4.368 4.350 0.000 0.000 0.196 177 E C 1.460 177.960 176.600 -0.167 0.000 1.066 177 E CA 0.520 56.718 56.400 -0.338 0.000 0.871 177 E CB -0.524 28.741 29.700 -0.725 0.000 0.863 177 E HN 0.295 nan 8.360 nan 0.000 0.520 178 L N -0.381 120.764 121.223 -0.130 0.000 2.731 178 L HA 0.129 4.469 4.340 0.000 0.000 0.240 178 L C 1.829 178.685 176.870 -0.025 0.000 1.120 178 L CA -0.036 54.823 54.840 0.031 0.000 0.913 178 L CB 0.256 42.251 42.059 -0.106 0.000 1.213 178 L HN 0.052 nan 8.230 nan 0.000 0.515 179 Q N 1.769 121.501 119.800 -0.113 0.000 2.181 179 Q HA -0.254 4.086 4.340 0.000 0.000 0.205 179 Q C 2.105 178.009 176.000 -0.160 0.000 0.980 179 Q CA 1.928 57.662 55.803 -0.115 0.000 0.862 179 Q CB -0.096 28.580 28.738 -0.103 0.000 0.905 179 Q HN 0.667 nan 8.270 nan 0.000 0.429 180 Q N -1.819 117.799 119.800 -0.304 0.000 2.435 180 Q HA -0.129 4.211 4.340 0.000 0.000 0.207 180 Q C 0.379 176.110 176.000 -0.447 0.000 0.956 180 Q CA 0.960 56.514 55.803 -0.416 0.000 0.917 180 Q CB -0.081 28.317 28.738 -0.567 0.000 0.997 180 Q HN 0.486 nan 8.270 nan 0.000 0.497 181 Y N 0.147 120.418 120.300 -0.049 0.000 2.458 181 Y HA 0.289 4.839 4.550 0.000 0.000 0.256 181 Y C 0.535 176.415 175.900 -0.034 0.000 1.159 181 Y CA -0.796 57.283 58.100 -0.034 0.000 1.261 181 Y CB 0.709 39.149 38.460 -0.033 0.000 1.119 181 Y HN -0.132 nan 8.280 nan 0.000 0.524 182 V N 1.970 121.907 119.914 0.038 0.000 2.763 182 V HA -0.071 4.050 4.120 0.000 0.000 0.306 182 V C 0.639 176.752 176.094 0.032 0.000 1.059 182 V CA -0.663 61.651 62.300 0.022 0.000 1.138 182 V CB 0.864 32.681 31.823 -0.011 0.000 0.940 182 V HN 0.193 nan 8.190 nan 0.000 0.489 183 K N 2.706 123.130 120.400 0.040 0.000 2.276 183 K HA 0.519 4.839 4.320 0.000 0.000 0.259 183 K C 0.396 177.012 176.600 0.026 0.000 1.001 183 K CA 0.785 57.096 56.287 0.040 0.000 0.927 183 K CB 0.525 33.052 32.500 0.045 0.000 0.969 183 K HN 1.126 nan 8.250 nan 0.000 0.490 184 G N 0.000 108.815 108.800 0.024 0.000 5.446 184 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 184 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 184 G CA 0.000 45.109 45.100 0.016 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925