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 1ixo_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEXXXXX DATA SEQUENCE XXEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 E N 1.304 121.499 120.200 -0.008 0.000 1.993 3 E HA 0.601 4.951 4.350 -0.001 0.000 0.271 3 E C -0.283 176.278 176.600 -0.065 0.000 1.008 3 E CA -0.512 55.872 56.400 -0.027 0.000 0.814 3 E CB 0.797 30.486 29.700 -0.018 0.000 1.098 3 E HN 0.383 nan 8.360 nan 0.000 0.407 4 L N 4.748 125.931 121.223 -0.065 0.000 2.540 4 L HA 0.092 4.431 4.340 -0.001 0.000 0.276 4 L C -0.343 176.458 176.870 -0.116 0.000 1.212 4 L CA 0.128 54.911 54.840 -0.095 0.000 0.893 4 L CB 0.325 42.347 42.059 -0.062 0.000 1.138 4 L HN 0.649 nan 8.230 nan 0.000 0.491 5 L N 5.190 126.307 121.223 -0.177 0.000 2.352 5 L HA 0.500 4.839 4.340 -0.001 0.000 0.269 5 L C -0.294 176.503 176.870 -0.122 0.000 1.034 5 L CA -0.658 54.089 54.840 -0.156 0.000 0.806 5 L CB 1.793 43.720 42.059 -0.219 0.000 1.244 5 L HN 0.504 nan 8.230 nan 0.000 0.447 6 L N 0.815 121.982 121.223 -0.094 0.000 2.341 6 L HA 0.680 5.019 4.340 -0.001 0.000 0.278 6 L C -0.342 176.479 176.870 -0.082 0.000 1.005 6 L CA -0.300 54.492 54.840 -0.080 0.000 0.818 6 L CB 1.765 43.788 42.059 -0.061 0.000 1.259 6 L HN 0.701 nan 8.230 nan 0.000 0.418 7 G N 4.351 113.099 108.800 -0.086 0.000 2.502 7 G HA2 0.510 4.470 3.960 -0.001 0.000 0.311 7 G HA3 0.510 4.470 3.960 -0.001 0.000 0.311 7 G C -1.008 173.850 174.900 -0.070 0.000 1.270 7 G CA -0.275 44.773 45.100 -0.086 0.000 0.948 7 G HN 0.371 nan 8.290 nan 0.000 0.487 8 V N 3.355 123.234 119.914 -0.059 0.000 2.432 8 V HA 0.234 4.354 4.120 -0.001 0.000 0.275 8 V C 0.128 176.186 176.094 -0.060 0.000 1.043 8 V CA -1.134 61.135 62.300 -0.052 0.000 0.925 8 V CB 1.386 33.187 31.823 -0.037 0.000 0.985 8 V HN 0.726 nan 8.190 nan 0.000 0.466 9 N N 5.208 123.869 118.700 -0.066 0.000 2.414 9 N HA 0.242 4.981 4.740 -0.001 0.000 0.256 9 N C 0.484 175.929 175.510 -0.108 0.000 1.029 9 N CA -0.485 52.510 53.050 -0.091 0.000 0.948 9 N CB 1.282 39.707 38.487 -0.104 0.000 1.102 9 N HN 0.763 nan 8.380 nan 0.000 0.496 10 I N -0.230 120.277 120.570 -0.105 0.000 3.810 10 I HA 0.183 4.353 4.170 -0.001 0.000 0.322 10 I C 0.296 176.320 176.117 -0.155 0.000 1.288 10 I CA -0.294 60.949 61.300 -0.095 0.000 1.143 10 I CB 0.092 38.058 38.000 -0.056 0.000 1.012 10 I HN 0.125 nan 8.210 nan 0.000 0.423 11 D N 2.092 122.317 120.400 -0.291 0.000 2.126 11 D HA -0.236 4.403 4.640 -0.001 0.000 0.190 11 D C 1.805 177.863 176.300 -0.405 0.000 1.001 11 D CA 1.800 55.465 54.000 -0.559 0.000 0.841 11 D CB -0.364 39.881 40.800 -0.924 0.000 0.949 11 D HN 0.508 nan 8.370 nan 0.000 0.446 12 H N -0.138 118.831 119.070 -0.169 0.000 2.561 12 H HA 0.011 4.566 4.556 -0.001 0.000 0.278 12 H C 2.018 177.330 175.328 -0.027 0.000 1.014 12 H CA 0.066 56.080 56.048 -0.058 0.000 1.211 12 H CB 0.049 29.837 29.762 0.042 0.000 1.365 12 H HN 0.206 nan 8.280 nan 0.000 0.594 13 I N 0.273 120.879 120.570 0.059 0.000 2.233 13 I HA -0.146 4.023 4.170 -0.001 0.000 0.243 13 I C 2.502 178.650 176.117 0.051 0.000 1.093 13 I CA 1.025 62.355 61.300 0.050 0.000 1.380 13 I CB -1.068 36.947 38.000 0.026 0.000 1.067 13 I HN 0.142 nan 8.210 nan 0.000 0.413 14 A N 0.699 123.539 122.820 0.034 0.000 1.969 14 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 14 A C 2.436 180.078 177.584 0.097 0.000 1.169 14 A CA 2.277 54.347 52.037 0.056 0.000 0.635 14 A CB -1.015 18.024 19.000 0.065 0.000 0.810 14 A HN 0.541 nan 8.150 nan 0.000 0.445 15 T N -1.769 112.870 114.554 0.141 0.000 2.821 15 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 15 T C 1.777 176.525 174.700 0.079 0.000 1.046 15 T CA 1.557 63.751 62.100 0.157 0.000 1.139 15 T CB -0.448 68.551 68.868 0.218 0.000 0.871 15 T HN 0.188 nan 8.240 nan 0.000 0.454 16 L N 1.277 122.541 121.223 0.068 0.000 2.083 16 L HA 0.142 4.481 4.340 -0.001 0.000 0.209 16 L C 2.836 179.716 176.870 0.017 0.000 1.083 16 L CA 1.814 56.679 54.840 0.042 0.000 0.752 16 L CB -0.837 41.253 42.059 0.052 0.000 0.899 16 L HN 0.307 nan 8.230 nan 0.000 0.433 17 R N -0.708 119.797 120.500 0.009 0.000 2.066 17 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 17 R C 1.653 177.915 176.300 -0.063 0.000 1.131 17 R CA 1.566 57.635 56.100 -0.052 0.000 0.955 17 R CB -0.225 30.051 30.300 -0.040 0.000 0.851 17 R HN 0.381 nan 8.270 nan 0.000 0.432 18 N N 0.560 119.250 118.700 -0.016 0.000 2.609 18 N HA -0.059 4.681 4.740 -0.001 0.000 0.190 18 N C 0.844 176.344 175.510 -0.017 0.000 1.157 18 N CA 0.913 53.954 53.050 -0.015 0.000 0.918 18 N CB 0.131 38.627 38.487 0.015 0.000 0.978 18 N HN 0.306 nan 8.380 nan 0.000 0.448 19 A N -0.597 122.213 122.820 -0.016 0.000 2.238 19 A HA 0.146 4.465 4.320 -0.001 0.000 0.208 19 A C 2.130 179.698 177.584 -0.027 0.000 1.177 19 A CA 0.754 52.784 52.037 -0.012 0.000 0.804 19 A CB 0.107 19.106 19.000 -0.001 0.000 0.823 19 A HN 0.067 nan 8.150 nan 0.000 0.482 20 R N -2.773 117.694 120.500 -0.055 0.000 2.573 20 R HA 0.269 4.608 4.340 -0.001 0.000 0.224 20 R C 1.146 177.395 176.300 -0.085 0.000 0.904 20 R CA 1.196 57.254 56.100 -0.070 0.000 0.995 20 R CB 0.294 30.529 30.300 -0.107 0.000 1.430 20 R HN 0.731 nan 8.270 nan 0.000 0.631 21 G N 0.498 109.239 108.800 -0.099 0.000 2.176 21 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 21 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 21 G C 0.300 175.127 174.900 -0.121 0.000 0.979 21 G CA 0.698 45.746 45.100 -0.087 0.000 0.641 21 G HN 0.599 nan 8.290 nan 0.000 0.530 22 T N -2.688 111.729 114.554 -0.227 0.000 2.852 22 T HA 0.759 5.109 4.350 -0.001 0.000 0.281 22 T C 1.655 176.177 174.700 -0.296 0.000 0.993 22 T CA 0.457 62.376 62.100 -0.303 0.000 0.933 22 T CB 1.613 70.092 68.868 -0.647 0.000 1.187 22 T HN 1.249 nan 8.240 nan 0.000 0.559 23 A N -0.315 122.373 122.820 -0.219 0.000 2.072 23 A HA 0.281 4.600 4.320 -0.001 0.000 0.216 23 A C 0.594 178.142 177.584 -0.059 0.000 1.156 23 A CA 0.105 52.094 52.037 -0.079 0.000 0.701 23 A CB -0.886 18.140 19.000 0.042 0.000 0.816 23 A HN 0.850 nan 8.150 nan 0.000 0.458 24 Y N -0.877 119.436 120.300 0.022 0.000 2.419 24 Y HA 0.707 5.256 4.550 -0.001 0.000 0.328 24 Y C -2.849 173.066 175.900 0.024 0.000 1.162 24 Y CA -4.281 53.833 58.100 0.024 0.000 1.174 24 Y CB 0.364 38.836 38.460 0.020 0.000 1.228 24 Y HN -0.087 nan 8.280 nan 0.000 0.473 25 P HA 0.050 nan 4.420 nan 0.000 0.279 25 P C -1.002 176.361 177.300 0.105 0.000 1.239 25 P CA -0.140 63.067 63.100 0.178 0.000 0.789 25 P CB 1.477 33.256 31.700 0.132 0.000 0.933 26 D N 3.293 123.760 120.400 0.110 0.000 2.280 26 D HA 0.174 4.814 4.640 -0.001 0.000 0.243 26 D C -1.581 174.759 176.300 0.067 0.000 1.129 26 D CA -2.257 51.791 54.000 0.081 0.000 0.848 26 D CB 1.189 42.045 40.800 0.093 0.000 1.107 26 D HN 0.072 nan 8.370 nan 0.000 0.471 27 P HA -0.157 nan 4.420 nan 0.000 0.217 27 P C 1.555 178.868 177.300 0.021 0.000 1.148 27 P CA 0.554 63.668 63.100 0.024 0.000 0.828 27 P CB 0.414 32.119 31.700 0.008 0.000 0.783 28 V N -0.277 119.658 119.914 0.036 0.000 2.490 28 V HA -0.271 3.848 4.120 -0.001 0.000 0.250 28 V C 2.647 178.815 176.094 0.124 0.000 1.061 28 V CA 1.910 64.231 62.300 0.035 0.000 1.064 28 V CB -1.139 30.730 31.823 0.075 0.000 0.670 28 V HN 0.228 nan 8.190 nan 0.000 0.461 29 Q N -0.047 119.846 119.800 0.155 0.000 2.049 29 Q HA -0.150 4.189 4.340 -0.001 0.000 0.198 29 Q C 2.322 178.418 176.000 0.160 0.000 0.971 29 Q CA 1.640 57.567 55.803 0.206 0.000 0.833 29 Q CB -0.282 28.537 28.738 0.135 0.000 0.896 29 Q HN 0.592 nan 8.270 nan 0.000 0.434 30 A N 0.945 123.819 122.820 0.090 0.000 1.948 30 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 30 A C 2.252 179.858 177.584 0.037 0.000 1.177 30 A CA 1.889 53.961 52.037 0.058 0.000 0.636 30 A CB -0.975 18.045 19.000 0.033 0.000 0.815 30 A HN 0.577 nan 8.150 nan 0.000 0.449 31 A N -1.251 121.565 122.820 -0.008 0.000 1.873 31 A HA 0.007 4.327 4.320 -0.001 0.000 0.215 31 A C 2.010 179.554 177.584 -0.067 0.000 1.186 31 A CA 1.369 53.356 52.037 -0.084 0.000 0.616 31 A CB -0.784 18.102 19.000 -0.189 0.000 0.823 31 A HN 0.494 nan 8.150 nan 0.000 0.442 32 F N 0.108 120.062 119.950 0.007 0.000 2.126 32 F HA -0.211 4.315 4.527 -0.001 0.000 0.299 32 F C 2.194 177.997 175.800 0.005 0.000 1.096 32 F CA 1.531 59.535 58.000 0.007 0.000 1.255 32 F CB -0.274 38.730 39.000 0.008 0.000 0.997 32 F HN 0.152 nan 8.300 nan 0.000 0.479 33 I N -0.427 120.260 120.570 0.195 0.000 2.142 33 I HA -0.315 3.854 4.170 -0.001 0.000 0.240 33 I C 2.681 178.842 176.117 0.072 0.000 1.078 33 I CA 1.185 62.552 61.300 0.112 0.000 1.343 33 I CB -0.825 37.225 38.000 0.083 0.000 1.046 33 I HN 0.095 nan 8.210 nan 0.000 0.405 34 A N 0.539 123.388 122.820 0.050 0.000 1.883 34 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 34 A C 2.186 179.782 177.584 0.019 0.000 1.186 34 A CA 1.812 53.863 52.037 0.024 0.000 0.624 34 A CB -0.734 18.268 19.000 0.004 0.000 0.822 34 A HN 0.460 nan 8.150 nan 0.000 0.444 35 E N -0.646 119.564 120.200 0.017 0.000 2.267 35 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 35 E C 1.661 178.282 176.600 0.035 0.000 0.998 35 E CA 1.257 57.666 56.400 0.014 0.000 0.830 35 E CB -0.115 29.587 29.700 0.002 0.000 0.751 35 E HN 0.745 nan 8.360 nan 0.000 0.491 36 Q N -1.241 118.592 119.800 0.055 0.000 2.247 36 Q HA 0.219 4.558 4.340 -0.001 0.000 0.204 36 Q C 0.717 176.738 176.000 0.036 0.000 0.872 36 Q CA 0.037 55.871 55.803 0.052 0.000 0.951 36 Q CB 1.165 29.946 28.738 0.072 0.000 1.099 36 Q HN 0.106 nan 8.270 nan 0.000 0.501 37 A N -0.797 122.041 122.820 0.030 0.000 2.571 37 A HA 0.571 4.891 4.320 -0.001 0.000 0.274 37 A C 1.012 178.607 177.584 0.017 0.000 1.196 37 A CA 0.368 52.420 52.037 0.025 0.000 0.957 37 A CB 0.535 19.552 19.000 0.029 0.000 1.150 37 A HN 0.287 nan 8.150 nan 0.000 0.539 38 G N -1.708 107.098 108.800 0.010 0.000 2.318 38 G HA2 0.269 4.229 3.960 -0.001 0.000 0.172 38 G HA3 0.269 4.229 3.960 -0.001 0.000 0.172 38 G C 0.364 175.257 174.900 -0.012 0.000 1.002 38 G CA -0.035 45.065 45.100 0.000 0.000 0.697 38 G HN 1.451 nan 8.290 nan 0.000 0.483 39 A N 0.564 123.377 122.820 -0.011 0.000 2.363 39 A HA 0.622 4.941 4.320 -0.001 0.000 0.270 39 A C 0.749 178.316 177.584 -0.029 0.000 1.121 39 A CA 0.385 52.407 52.037 -0.025 0.000 0.800 39 A CB 0.442 19.427 19.000 -0.025 0.000 1.052 39 A HN 0.139 nan 8.150 nan 0.000 0.493 40 D N 1.360 121.734 120.400 -0.043 0.000 2.379 40 D HA 0.240 4.880 4.640 -0.001 0.000 0.208 40 D C 0.702 176.977 176.300 -0.042 0.000 1.065 40 D CA 1.185 55.160 54.000 -0.042 0.000 0.848 40 D CB 0.831 41.597 40.800 -0.057 0.000 0.949 40 D HN 0.712 nan 8.370 nan 0.000 0.509 41 G N 0.304 109.075 108.800 -0.048 0.000 2.646 41 G HA2 0.474 4.433 3.960 -0.001 0.000 0.291 41 G HA3 0.474 4.433 3.960 -0.001 0.000 0.291 41 G C -1.659 173.213 174.900 -0.047 0.000 1.445 41 G CA -0.496 44.581 45.100 -0.039 0.000 0.814 41 G HN -0.103 nan 8.290 nan 0.000 0.495 42 I N 0.984 121.531 120.570 -0.039 0.000 2.465 42 I HA 0.496 4.666 4.170 -0.001 0.000 0.291 42 I C -0.143 175.951 176.117 -0.039 0.000 1.014 42 I CA -0.515 60.757 61.300 -0.048 0.000 1.093 42 I CB 1.732 39.696 38.000 -0.060 0.000 1.267 42 I HN 0.349 nan 8.210 nan 0.000 0.431 43 T N 5.876 120.399 114.554 -0.052 0.000 2.823 43 T HA 0.690 5.039 4.350 -0.001 0.000 0.279 43 T C -0.283 174.387 174.700 -0.049 0.000 0.998 43 T CA -0.542 61.528 62.100 -0.051 0.000 0.994 43 T CB 2.023 70.846 68.868 -0.074 0.000 0.960 43 T HN 0.439 nan 8.240 nan 0.000 0.448 44 V N 0.828 120.729 119.914 -0.022 0.000 2.760 44 V HA 0.552 4.671 4.120 -0.001 0.000 0.309 44 V C -0.879 175.263 176.094 0.080 0.000 1.077 44 V CA -1.039 61.263 62.300 0.004 0.000 0.910 44 V CB 1.765 33.595 31.823 0.011 0.000 1.008 44 V HN 1.049 nan 8.190 nan 0.000 0.424 45 H N 5.198 124.271 119.070 0.005 0.000 2.541 45 H HA 0.536 5.091 4.556 -0.001 0.000 0.316 45 H C -1.089 174.303 175.328 0.107 0.000 1.043 45 H CA -1.051 55.024 56.048 0.046 0.000 1.232 45 H CB 1.655 31.451 29.762 0.057 0.000 1.406 45 H HN 0.737 nan 8.280 nan 0.000 0.469 46 L N 7.285 128.705 121.223 0.328 0.000 2.282 46 L HA 0.316 4.655 4.340 -0.001 0.000 0.287 46 L C -0.270 176.625 176.870 0.041 0.000 1.075 46 L CA 0.050 54.962 54.840 0.120 0.000 0.839 46 L CB -0.053 42.057 42.059 0.086 0.000 1.219 46 L HN 0.798 nan 8.230 nan 0.000 0.434 47 R N 2.556 122.917 120.500 -0.233 0.000 2.459 47 R HA 0.083 4.422 4.340 -0.001 0.000 0.281 47 R C 1.066 177.277 176.300 -0.147 0.000 1.050 47 R CA -0.284 55.635 56.100 -0.302 0.000 1.055 47 R CB 1.257 31.227 30.300 -0.551 0.000 1.045 47 R HN 0.603 nan 8.270 nan 0.000 0.495 48 E N 1.883 122.031 120.200 -0.087 0.000 2.097 48 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 48 E C 0.867 177.424 176.600 -0.071 0.000 1.000 48 E CA 1.959 58.326 56.400 -0.055 0.000 0.804 48 E CB 0.124 29.805 29.700 -0.032 0.000 0.740 48 E HN 0.676 nan 8.360 nan 0.000 0.454 49 D N -0.766 119.573 120.400 -0.101 0.000 2.363 49 D HA -0.158 4.482 4.640 -0.001 0.000 0.220 49 D C 0.603 176.835 176.300 -0.113 0.000 0.994 49 D CA 0.353 54.295 54.000 -0.096 0.000 0.890 49 D CB 0.059 40.801 40.800 -0.097 0.000 0.906 49 D HN 0.023 nan 8.370 nan 0.000 0.530 50 R N -0.651 119.764 120.500 -0.142 0.000 3.884 50 R HA -0.287 4.052 4.340 -0.001 0.000 0.464 50 R C 1.638 177.853 176.300 -0.143 0.000 0.963 50 R CA 1.507 57.535 56.100 -0.119 0.000 1.408 50 R CB -2.380 27.879 30.300 -0.068 0.000 2.054 50 R HN 0.585 nan 8.270 nan 0.000 0.522 51 R N 0.628 121.012 120.500 -0.194 0.000 2.206 51 R HA -0.291 4.048 4.340 -0.001 0.000 0.240 51 R C 1.888 178.136 176.300 -0.087 0.000 1.117 51 R CA 2.814 58.818 56.100 -0.161 0.000 0.915 51 R CB -1.128 29.047 30.300 -0.209 0.000 0.888 51 R HN 0.726 nan 8.270 nan 0.000 0.432 52 H N -0.767 118.282 119.070 -0.035 0.000 2.296 52 H HA 0.384 4.940 4.556 -0.001 0.000 0.328 52 H C 0.560 175.876 175.328 -0.020 0.000 1.162 52 H CA -0.357 55.685 56.048 -0.010 0.000 1.717 52 H CB -0.628 29.149 29.762 0.024 0.000 1.514 52 H HN 0.071 nan 8.280 nan 0.000 0.621 53 I N 3.559 124.400 120.570 0.452 0.000 2.683 53 I HA 0.072 4.242 4.170 -0.001 0.000 0.286 53 I C 0.765 176.931 176.117 0.081 0.000 1.175 53 I CA 0.542 61.965 61.300 0.203 0.000 1.429 53 I CB 0.139 38.266 38.000 0.212 0.000 1.371 53 I HN 0.730 nan 8.210 nan 0.000 0.569 54 T N 1.486 116.068 114.554 0.046 0.000 2.927 54 T HA 0.335 4.685 4.350 -0.001 0.000 0.286 54 T C 0.884 175.593 174.700 0.016 0.000 1.040 54 T CA -0.790 61.320 62.100 0.017 0.000 1.010 54 T CB 1.957 70.830 68.868 0.010 0.000 1.177 54 T HN 0.511 nan 8.240 nan 0.000 0.546 55 D N -0.059 120.345 120.400 0.007 0.000 2.123 55 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 55 D C 2.043 178.349 176.300 0.009 0.000 0.992 55 D CA 1.030 55.035 54.000 0.007 0.000 0.833 55 D CB -0.043 40.758 40.800 0.003 0.000 0.954 55 D HN 0.532 nan 8.370 nan 0.000 0.455 56 R N 1.013 121.519 120.500 0.009 0.000 2.083 56 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 56 R C 1.528 177.835 176.300 0.012 0.000 1.137 56 R CA 1.551 57.657 56.100 0.011 0.000 0.951 56 R CB -0.105 30.202 30.300 0.011 0.000 0.851 56 R HN 0.053 nan 8.270 nan 0.000 0.434 57 D N 0.128 120.536 120.400 0.015 0.000 2.103 57 D HA -0.163 4.476 4.640 -0.001 0.000 0.190 57 D C 2.009 178.314 176.300 0.007 0.000 0.997 57 D CA 1.617 55.625 54.000 0.014 0.000 0.833 57 D CB -0.441 40.371 40.800 0.021 0.000 0.961 57 D HN 0.103 nan 8.370 nan 0.000 0.447 58 V N 0.902 120.823 119.914 0.011 0.000 2.332 58 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 58 V C 2.563 178.658 176.094 0.002 0.000 1.055 58 V CA 1.886 64.190 62.300 0.007 0.000 1.038 58 V CB -0.503 31.329 31.823 0.014 0.000 0.651 58 V HN 0.157 nan 8.190 nan 0.000 0.450 59 R N 0.045 120.548 120.500 0.005 0.000 2.066 59 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 59 R C 2.233 178.535 176.300 0.003 0.000 1.131 59 R CA 1.822 57.924 56.100 0.004 0.000 0.955 59 R CB -0.250 30.054 30.300 0.007 0.000 0.851 59 R HN 0.480 nan 8.270 nan 0.000 0.432 60 I N 0.508 121.081 120.570 0.005 0.000 2.286 60 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 60 I C 1.979 178.087 176.117 -0.014 0.000 1.104 60 I CA 0.382 61.687 61.300 0.007 0.000 1.397 60 I CB -0.235 37.777 38.000 0.021 0.000 1.072 60 I HN 0.189 nan 8.210 nan 0.000 0.417 61 L N 0.969 122.176 121.223 -0.027 0.000 2.043 61 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 61 L C 2.599 179.433 176.870 -0.060 0.000 1.075 61 L CA 1.765 56.567 54.840 -0.063 0.000 0.752 61 L CB -1.104 40.925 42.059 -0.050 0.000 0.891 61 L HN 0.169 nan 8.230 nan 0.000 0.432 62 R N -0.371 120.111 120.500 -0.031 0.000 2.159 62 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 62 R C 2.061 178.349 176.300 -0.021 0.000 1.131 62 R CA 1.451 57.538 56.100 -0.022 0.000 0.982 62 R CB -0.120 30.175 30.300 -0.009 0.000 0.868 62 R HN 0.572 nan 8.270 nan 0.000 0.453 63 Q N -1.948 117.842 119.800 -0.017 0.000 2.396 63 Q HA 0.065 4.405 4.340 -0.001 0.000 0.209 63 Q C 1.294 177.292 176.000 -0.003 0.000 0.906 63 Q CA 1.229 57.031 55.803 -0.002 0.000 0.927 63 Q CB 0.824 29.571 28.738 0.014 0.000 1.069 63 Q HN 0.491 nan 8.270 nan 0.000 0.523 64 T N -1.886 112.637 114.554 -0.051 0.000 3.040 64 T HA 0.209 4.558 4.350 -0.001 0.000 0.252 64 T C 0.859 175.389 174.700 -0.284 0.000 1.064 64 T CA -0.296 61.736 62.100 -0.114 0.000 1.110 64 T CB -0.079 68.684 68.868 -0.175 0.000 0.921 64 T HN -0.014 nan 8.240 nan 0.000 0.480 65 L N 2.464 123.547 121.223 -0.233 0.000 2.525 65 L HA 0.160 4.500 4.340 -0.001 0.000 0.278 65 L C 1.345 178.143 176.870 -0.119 0.000 1.218 65 L CA 0.254 54.965 54.840 -0.216 0.000 0.878 65 L CB 0.291 42.274 42.059 -0.126 0.000 1.127 65 L HN 0.202 nan 8.230 nan 0.000 0.492 66 D N -0.406 119.936 120.400 -0.097 0.000 2.389 66 D HA -0.038 4.601 4.640 -0.001 0.000 0.206 66 D C 1.239 177.530 176.300 -0.016 0.000 1.055 66 D CA 0.792 54.783 54.000 -0.016 0.000 0.856 66 D CB 0.539 41.361 40.800 0.036 0.000 0.957 66 D HN 0.753 nan 8.370 nan 0.000 0.509 67 T N -2.386 112.147 114.554 -0.036 0.000 2.281 67 T HA 0.529 4.878 4.350 -0.001 0.000 0.180 67 T C -0.150 174.526 174.700 -0.040 0.000 0.683 67 T CA -0.455 61.624 62.100 -0.034 0.000 1.735 67 T CB 0.459 69.307 68.868 -0.033 0.000 3.036 67 T HN 0.017 nan 8.240 nan 0.000 0.399 68 R N -0.360 120.120 120.500 -0.034 0.000 2.710 68 R HA 0.669 5.009 4.340 -0.001 0.000 0.270 68 R C -1.064 175.265 176.300 0.047 0.000 1.021 68 R CA -0.856 55.241 56.100 -0.005 0.000 0.889 68 R CB 0.677 30.922 30.300 -0.092 0.000 1.243 68 R HN 0.704 nan 8.270 nan 0.000 0.464 69 M N 1.662 121.304 119.600 0.071 0.000 2.249 69 M HA 0.418 4.897 4.480 -0.001 0.000 0.351 69 M C -0.850 175.536 176.300 0.143 0.000 1.180 69 M CA -0.304 55.038 55.300 0.069 0.000 1.127 69 M CB 1.123 33.743 32.600 0.034 0.000 1.546 69 M HN 0.754 nan 8.290 nan 0.000 0.461 70 N N 5.285 124.043 118.700 0.097 0.000 2.626 70 N HA 0.296 5.036 4.740 -0.001 0.000 0.249 70 N C -1.875 173.653 175.510 0.029 0.000 1.021 70 N CA -0.398 52.712 53.050 0.100 0.000 0.886 70 N CB 0.893 39.386 38.487 0.009 0.000 1.149 70 N HN 0.814 nan 8.380 nan 0.000 0.517 71 L N 2.178 123.423 121.223 0.036 0.000 2.315 71 L HA 0.301 4.640 4.340 -0.001 0.000 0.283 71 L C 0.133 176.985 176.870 -0.030 0.000 1.089 71 L CA -0.248 54.599 54.840 0.012 0.000 0.833 71 L CB 0.450 42.521 42.059 0.020 0.000 1.170 71 L HN 0.583 nan 8.230 nan 0.000 0.442 72 E N 6.265 126.423 120.200 -0.070 0.000 2.200 72 E HA 0.483 4.832 4.350 -0.001 0.000 0.283 72 E C -0.718 175.744 176.600 -0.230 0.000 1.015 72 E CA -0.329 55.929 56.400 -0.237 0.000 0.819 72 E CB 0.908 30.389 29.700 -0.365 0.000 1.081 72 E HN 0.563 nan 8.360 nan 0.000 0.397 73 M N 1.435 120.898 119.600 -0.228 0.000 2.773 73 M HA 0.685 5.164 4.480 -0.001 0.000 0.270 73 M C -1.347 174.915 176.300 -0.063 0.000 1.238 73 M CA -1.140 54.119 55.300 -0.069 0.000 0.832 73 M CB 1.373 33.977 32.600 0.006 0.000 1.672 73 M HN 0.318 nan 8.290 nan 0.000 0.480 74 A N 0.901 123.732 122.820 0.018 0.000 2.279 74 A HA 0.724 5.044 4.320 -0.001 0.000 0.303 74 A C -0.281 177.311 177.584 0.014 0.000 1.108 74 A CA -0.776 51.271 52.037 0.017 0.000 0.830 74 A CB 0.826 19.850 19.000 0.041 0.000 1.106 74 A HN 0.710 nan 8.150 nan 0.000 0.493 75 V N 2.559 122.483 119.914 0.016 0.000 2.338 75 V HA 0.425 4.544 4.120 -0.001 0.000 0.255 75 V C 0.584 176.688 176.094 0.016 0.000 1.082 75 V CA 0.535 62.844 62.300 0.016 0.000 0.951 75 V CB -0.723 31.111 31.823 0.019 0.000 1.102 75 V HN 1.088 nan 8.190 nan 0.000 0.489 76 T N -0.055 114.507 114.554 0.014 0.000 2.865 76 T HA 0.492 4.842 4.350 -0.001 0.000 0.294 76 T C 0.571 175.277 174.700 0.009 0.000 1.119 76 T CA -0.509 61.598 62.100 0.012 0.000 1.007 76 T CB 2.340 71.215 68.868 0.012 0.000 1.225 76 T HN 0.297 nan 8.240 nan 0.000 0.515 77 E N 0.358 120.562 120.200 0.007 0.000 2.072 77 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 77 E C 1.835 178.438 176.600 0.004 0.000 0.982 77 E CA 1.754 58.157 56.400 0.005 0.000 0.803 77 E CB -0.231 29.471 29.700 0.004 0.000 0.755 77 E HN 0.774 nan 8.360 nan 0.000 0.453 78 E N -0.461 119.742 120.200 0.005 0.000 2.033 78 E HA -0.240 4.109 4.350 -0.001 0.000 0.199 78 E C 1.875 178.478 176.600 0.006 0.000 1.011 78 E CA 1.736 58.138 56.400 0.004 0.000 0.815 78 E CB -0.098 29.604 29.700 0.003 0.000 0.755 78 E HN 0.248 nan 8.360 nan 0.000 0.451 79 M N 0.435 120.041 119.600 0.009 0.000 2.080 79 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 79 M C 2.580 178.885 176.300 0.009 0.000 1.068 79 M CA 1.264 56.571 55.300 0.013 0.000 1.109 79 M CB -1.105 31.507 32.600 0.019 0.000 1.342 79 M HN 0.229 nan 8.290 nan 0.000 0.405 80 L N -0.300 120.927 121.223 0.007 0.000 2.079 80 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 80 L C 2.713 179.584 176.870 0.001 0.000 1.081 80 L CA 1.126 55.968 54.840 0.004 0.000 0.752 80 L CB -0.871 41.191 42.059 0.005 0.000 0.896 80 L HN 0.287 nan 8.230 nan 0.000 0.433 81 A N 0.536 123.357 122.820 0.002 0.000 1.858 81 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 81 A C 2.199 179.783 177.584 -0.001 0.000 1.190 81 A CA 1.746 53.783 52.037 -0.000 0.000 0.617 81 A CB -0.727 18.273 19.000 0.000 0.000 0.827 81 A HN 0.333 nan 8.150 nan 0.000 0.443 82 I N -0.113 120.458 120.570 0.002 0.000 2.163 82 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 82 I C 3.015 179.132 176.117 0.000 0.000 1.085 82 I CA 1.207 62.508 61.300 0.002 0.000 1.347 82 I CB -0.508 37.495 38.000 0.006 0.000 1.044 82 I HN 0.376 nan 8.210 nan 0.000 0.408 83 A N 0.589 123.409 122.820 0.001 0.000 1.892 83 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 83 A C 2.410 179.988 177.584 -0.011 0.000 1.188 83 A CA 2.286 54.322 52.037 -0.003 0.000 0.631 83 A CB -1.146 17.854 19.000 -0.001 0.000 0.822 83 A HN 0.278 nan 8.150 nan 0.000 0.447 84 V N -0.050 119.858 119.914 -0.011 0.000 2.490 84 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 84 V C 2.605 178.690 176.094 -0.016 0.000 1.061 84 V CA 2.058 64.349 62.300 -0.016 0.000 1.064 84 V CB -0.637 31.179 31.823 -0.013 0.000 0.670 84 V HN 0.559 nan 8.190 nan 0.000 0.461 85 E N 0.460 120.654 120.200 -0.010 0.000 2.072 85 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 85 E C 2.329 178.923 176.600 -0.010 0.000 0.982 85 E CA 1.726 58.121 56.400 -0.009 0.000 0.803 85 E CB -0.195 29.502 29.700 -0.005 0.000 0.755 85 E HN 0.595 nan 8.360 nan 0.000 0.453 86 T N 0.446 114.994 114.554 -0.009 0.000 2.942 86 T HA -0.057 4.293 4.350 -0.001 0.000 0.265 86 T C 0.536 175.226 174.700 -0.017 0.000 1.062 86 T CA 0.734 62.828 62.100 -0.009 0.000 1.139 86 T CB 0.031 68.897 68.868 -0.004 0.000 0.883 86 T HN 0.059 nan 8.240 nan 0.000 0.468 87 K N 0.915 121.300 120.400 -0.025 0.000 3.150 87 K HA -0.106 4.213 4.320 -0.001 0.000 0.267 87 K C -2.736 173.836 176.600 -0.047 0.000 1.028 87 K CA 0.215 56.476 56.287 -0.043 0.000 0.753 87 K CB -1.164 31.309 32.500 -0.045 0.000 1.288 87 K HN 0.372 nan 8.250 nan 0.000 0.473 88 P HA -0.039 nan 4.420 nan 0.000 0.271 88 P C 0.490 177.758 177.300 -0.053 0.000 1.218 88 P CA 0.035 63.129 63.100 -0.011 0.000 0.780 88 P CB 0.961 32.669 31.700 0.014 0.000 0.901 89 H N 1.943 120.930 119.070 -0.140 0.000 2.319 89 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 89 H C 0.081 175.090 175.328 -0.531 0.000 1.092 89 H CA 1.679 57.525 56.048 -0.338 0.000 1.302 89 H CB -0.112 29.421 29.762 -0.381 0.000 1.373 89 H HN 0.312 nan 8.280 nan 0.000 0.497 90 F N -1.535 118.465 119.950 0.083 0.000 2.579 90 F HA 0.452 4.979 4.527 -0.001 0.000 0.324 90 F C -0.628 175.141 175.800 -0.050 0.000 1.058 90 F CA -0.926 57.058 58.000 -0.026 0.000 0.944 90 F CB 1.670 40.614 39.000 -0.093 0.000 1.245 90 F HN -0.074 nan 8.300 nan 0.000 0.477 91 C N 1.665 121.057 119.300 0.153 0.000 2.551 91 C HA 0.528 4.988 4.460 -0.001 0.000 0.332 91 C C -0.955 174.060 174.990 0.042 0.000 1.139 91 C CA -1.125 57.930 59.018 0.062 0.000 1.328 91 C CB 0.507 28.267 27.740 0.033 0.000 1.903 91 C HN 0.919 nan 8.230 nan 0.000 0.459 92 C N 7.561 126.857 119.300 -0.006 0.000 2.291 92 C HA 0.552 5.012 4.460 -0.001 0.000 0.322 92 C C -0.182 174.782 174.990 -0.044 0.000 1.205 92 C CA -0.618 58.387 59.018 -0.022 0.000 1.495 92 C CB -1.118 26.582 27.740 -0.067 0.000 2.127 92 C HN 0.847 nan 8.230 nan 0.000 0.452 93 L N 6.636 127.865 121.223 0.010 0.000 2.410 93 L HA 0.479 4.818 4.340 -0.001 0.000 0.273 93 L C 0.117 176.999 176.870 0.020 0.000 1.144 93 L CA 0.174 55.018 54.840 0.006 0.000 0.863 93 L CB 0.651 42.732 42.059 0.037 0.000 1.140 93 L HN 0.422 nan 8.230 nan 0.000 0.463 94 V N 5.032 124.913 119.914 -0.054 0.000 3.007 94 V HA 0.487 4.606 4.120 -0.001 0.000 0.311 94 V C -2.190 173.889 176.094 -0.024 0.000 1.120 94 V CA -1.525 60.730 62.300 -0.076 0.000 0.980 94 V CB 2.935 34.537 31.823 -0.369 0.000 1.033 94 V HN 0.594 nan 8.190 nan 0.000 0.429 95 P HA 0.496 nan 4.420 nan 0.000 0.276 95 P C -0.826 176.494 177.300 0.033 0.000 1.261 95 P CA -0.376 62.751 63.100 0.046 0.000 0.800 95 P CB 0.948 32.697 31.700 0.082 0.000 1.066 105 G N 0.105 109.022 108.800 0.195 0.000 2.352 105 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.204 105 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.204 105 G C 0.576 175.726 174.900 0.416 0.000 1.004 105 G CA -0.086 45.238 45.100 0.374 0.000 0.648 105 G HN 0.476 nan 8.290 nan 0.000 0.491 106 G N 0.122 109.065 108.800 0.239 0.000 2.572 106 G HA2 0.564 4.523 3.960 -0.001 0.000 0.261 106 G HA3 0.564 4.523 3.960 -0.001 0.000 0.261 106 G C 0.434 175.390 174.900 0.093 0.000 1.197 106 G CA -0.476 44.633 45.100 0.014 0.000 0.870 106 G HN 0.621 nan 8.290 nan 0.000 0.548 107 L N 0.197 121.479 121.223 0.097 0.000 2.506 107 L HA 0.024 4.363 4.340 -0.001 0.000 0.281 107 L C 0.137 177.034 176.870 0.044 0.000 1.228 107 L CA -0.061 54.831 54.840 0.086 0.000 0.850 107 L CB 0.738 42.848 42.059 0.085 0.000 1.110 107 L HN 0.474 nan 8.230 nan 0.000 0.496 108 D N 2.378 122.804 120.400 0.043 0.000 2.500 108 D HA 0.170 4.809 4.640 -0.001 0.000 0.219 108 D C 0.628 176.944 176.300 0.028 0.000 1.137 108 D CA -0.310 53.708 54.000 0.030 0.000 0.946 108 D CB 1.066 41.884 40.800 0.029 0.000 1.022 108 D HN 0.194 nan 8.370 nan 0.000 0.518 109 V N 3.254 123.183 119.914 0.025 0.000 2.446 109 V HA -0.049 4.070 4.120 -0.001 0.000 0.244 109 V C 2.463 178.570 176.094 0.022 0.000 1.039 109 V CA 1.500 63.815 62.300 0.026 0.000 1.045 109 V CB -0.554 31.285 31.823 0.027 0.000 0.681 109 V HN 0.586 nan 8.190 nan 0.000 0.459 110 A N 0.882 123.714 122.820 0.020 0.000 1.933 110 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 110 A C 2.199 179.792 177.584 0.016 0.000 1.175 110 A CA 1.863 53.911 52.037 0.018 0.000 0.628 110 A CB -0.983 18.026 19.000 0.016 0.000 0.814 110 A HN 0.559 nan 8.150 nan 0.000 0.444 111 G N -1.733 107.076 108.800 0.016 0.000 3.026 111 G HA2 0.262 4.222 3.960 -0.001 0.000 0.208 111 G HA3 0.262 4.222 3.960 -0.001 0.000 0.208 111 G C 0.649 175.558 174.900 0.015 0.000 1.169 111 G CA 0.378 45.487 45.100 0.015 0.000 0.788 111 G HN 0.602 nan 8.290 nan 0.000 0.533 112 Q N -0.797 119.013 119.800 0.017 0.000 2.155 112 Q HA 0.198 4.538 4.340 -0.001 0.000 0.278 112 Q C 1.222 177.232 176.000 0.017 0.000 0.851 112 Q CA -0.433 55.380 55.803 0.017 0.000 1.052 112 Q CB 0.477 29.227 28.738 0.019 0.000 1.307 112 Q HN 0.257 nan 8.270 nan 0.000 0.403 113 R N 0.736 121.246 120.500 0.016 0.000 2.174 113 R HA -0.197 4.143 4.340 -0.001 0.000 0.253 113 R C 1.076 177.384 176.300 0.014 0.000 1.165 113 R CA 1.888 57.997 56.100 0.015 0.000 0.984 113 R CB 0.069 30.377 30.300 0.014 0.000 0.873 113 R HN 0.349 nan 8.270 nan 0.000 0.456 114 D N -0.240 120.167 120.400 0.012 0.000 2.162 114 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 114 D C 1.676 177.983 176.300 0.011 0.000 0.964 114 D CA 0.702 54.709 54.000 0.010 0.000 0.847 114 D CB -0.080 40.725 40.800 0.009 0.000 0.988 114 D HN 0.174 nan 8.370 nan 0.000 0.480 115 K N 0.558 120.965 120.400 0.013 0.000 2.032 115 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 115 K C 1.986 178.595 176.600 0.015 0.000 1.048 115 K CA 1.025 57.320 56.287 0.013 0.000 0.927 115 K CB 0.053 32.562 32.500 0.015 0.000 0.712 115 K HN -0.060 nan 8.250 nan 0.000 0.441 116 M N 0.694 120.305 119.600 0.018 0.000 2.175 116 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 116 M C 2.187 178.499 176.300 0.020 0.000 1.063 116 M CA 1.347 56.660 55.300 0.022 0.000 1.119 116 M CB -1.079 31.537 32.600 0.025 0.000 1.377 116 M HN 0.222 nan 8.290 nan 0.000 0.415 117 R N 0.462 120.972 120.500 0.016 0.000 2.073 117 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 117 R C 1.568 177.875 176.300 0.011 0.000 1.134 117 R CA 1.820 57.928 56.100 0.013 0.000 0.952 117 R CB -0.062 30.244 30.300 0.010 0.000 0.850 117 R HN 0.257 nan 8.270 nan 0.000 0.433 118 D N 0.106 120.512 120.400 0.010 0.000 2.117 118 D HA -0.077 4.563 4.640 -0.001 0.000 0.198 118 D C 1.743 178.048 176.300 0.009 0.000 0.982 118 D CA 1.346 55.351 54.000 0.008 0.000 0.828 118 D CB -0.274 40.530 40.800 0.007 0.000 0.967 118 D HN 0.364 nan 8.370 nan 0.000 0.464 119 A N 0.521 123.348 122.820 0.012 0.000 1.865 119 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 119 A C 2.576 180.168 177.584 0.014 0.000 1.191 119 A CA 1.674 53.719 52.037 0.013 0.000 0.623 119 A CB -1.078 17.932 19.000 0.017 0.000 0.826 119 A HN 0.363 nan 8.150 nan 0.000 0.444 120 C N -0.812 118.499 119.300 0.019 0.000 2.442 120 C HA -0.086 4.374 4.460 -0.001 0.000 0.279 120 C C 2.729 177.727 174.990 0.013 0.000 1.237 120 C CA 1.358 60.389 59.018 0.022 0.000 1.722 120 C CB -1.082 26.674 27.740 0.028 0.000 2.056 120 C HN 0.768 nan 8.230 nan 0.000 0.469 121 K N 0.888 121.293 120.400 0.009 0.000 2.044 121 K HA -0.257 4.062 4.320 -0.001 0.000 0.210 121 K C 2.353 178.952 176.600 -0.001 0.000 1.049 121 K CA 1.812 58.101 56.287 0.003 0.000 0.927 121 K CB -0.335 32.166 32.500 0.002 0.000 0.713 121 K HN 0.422 nan 8.250 nan 0.000 0.443 122 R N 0.561 121.060 120.500 -0.000 0.000 2.082 122 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 122 R C 2.420 178.715 176.300 -0.008 0.000 1.136 122 R CA 1.926 58.024 56.100 -0.004 0.000 0.935 122 R CB -0.357 29.942 30.300 -0.001 0.000 0.842 122 R HN 0.254 nan 8.270 nan 0.000 0.430 123 L N 0.116 121.336 121.223 -0.005 0.000 2.083 123 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 123 L C 2.709 179.566 176.870 -0.022 0.000 1.083 123 L CA 1.200 56.033 54.840 -0.012 0.000 0.752 123 L CB -0.580 41.478 42.059 -0.002 0.000 0.899 123 L HN 0.356 nan 8.230 nan 0.000 0.433 124 A N -0.393 122.419 122.820 -0.013 0.000 1.972 124 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 124 A C 1.864 179.431 177.584 -0.028 0.000 1.169 124 A CA 1.709 53.734 52.037 -0.019 0.000 0.635 124 A CB -0.387 18.610 19.000 -0.004 0.000 0.810 124 A HN 0.341 nan 8.150 nan 0.000 0.446 125 D N -0.291 120.096 120.400 -0.022 0.000 2.348 125 D HA 0.103 4.742 4.640 -0.001 0.000 0.216 125 D C 1.721 178.002 176.300 -0.031 0.000 0.970 125 D CA 1.057 55.042 54.000 -0.024 0.000 0.889 125 D CB 0.015 40.805 40.800 -0.017 0.000 0.912 125 D HN 0.455 nan 8.370 nan 0.000 0.524 126 A N -0.339 122.459 122.820 -0.037 0.000 2.275 126 A HA 0.437 4.756 4.320 -0.001 0.000 0.212 126 A C 1.622 179.166 177.584 -0.067 0.000 1.201 126 A CA 0.808 52.818 52.037 -0.044 0.000 0.843 126 A CB 0.125 19.102 19.000 -0.038 0.000 0.873 126 A HN 0.180 nan 8.150 nan 0.000 0.492 127 G N -0.583 108.170 108.800 -0.079 0.000 2.132 127 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.228 127 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.228 127 G C -0.076 174.717 174.900 -0.179 0.000 1.000 127 G CA 0.179 45.207 45.100 -0.120 0.000 0.693 127 G HN 0.450 nan 8.290 nan 0.000 0.515 128 I N 0.755 121.244 120.570 -0.135 0.000 2.336 128 I HA 0.277 4.446 4.170 -0.001 0.000 0.292 128 I C 0.651 176.697 176.117 -0.119 0.000 0.991 128 I CA -0.603 60.604 61.300 -0.155 0.000 1.227 128 I CB 1.439 39.390 38.000 -0.082 0.000 1.366 128 I HN 0.062 nan 8.210 nan 0.000 0.466 129 Q N 5.160 124.850 119.800 -0.183 0.000 2.307 129 Q HA 0.319 4.658 4.340 -0.001 0.000 0.259 129 Q C -0.793 175.280 176.000 0.121 0.000 0.998 129 Q CA -0.399 55.400 55.803 -0.007 0.000 0.923 129 Q CB 1.795 30.515 28.738 -0.030 0.000 1.196 129 Q HN 0.439 nan 8.270 nan 0.000 0.416 130 V N 2.170 122.175 119.914 0.152 0.000 2.509 130 V HA 0.308 4.427 4.120 -0.001 0.000 0.284 130 V C 0.082 176.297 176.094 0.202 0.000 1.047 130 V CA -0.324 62.060 62.300 0.140 0.000 0.952 130 V CB 1.629 33.508 31.823 0.094 0.000 0.988 130 V HN 0.674 nan 8.190 nan 0.000 0.469 131 S N 4.987 120.769 115.700 0.137 0.000 2.532 131 S HA 0.693 5.162 4.470 -0.001 0.000 0.299 131 S C -0.989 173.682 174.600 0.119 0.000 1.105 131 S CA -0.673 57.620 58.200 0.156 0.000 1.018 131 S CB 0.859 64.090 63.200 0.052 0.000 1.021 131 S HN 0.572 nan 8.310 nan 0.000 0.483 132 L N 5.043 126.343 121.223 0.128 0.000 2.265 132 L HA 0.484 4.823 4.340 -0.001 0.000 0.289 132 L C -0.399 176.544 176.870 0.121 0.000 1.033 132 L CA -0.717 54.187 54.840 0.107 0.000 0.814 132 L CB 0.857 42.962 42.059 0.077 0.000 1.203 132 L HN 0.713 nan 8.230 nan 0.000 0.423 133 F N 6.746 126.689 119.950 -0.011 0.000 2.462 133 F HA 0.428 4.954 4.527 -0.001 0.000 0.360 133 F C 0.180 175.983 175.800 0.005 0.000 1.134 133 F CA -0.420 57.564 58.000 -0.027 0.000 1.148 133 F CB 0.180 39.123 39.000 -0.095 0.000 1.147 133 F HN 0.332 nan 8.300 nan 0.000 0.550 134 I N 2.107 122.406 120.570 -0.452 0.000 3.145 134 I HA 0.546 4.715 4.170 -0.001 0.000 0.313 134 I C -0.994 174.915 176.117 -0.346 0.000 1.122 134 I CA -1.224 59.878 61.300 -0.331 0.000 0.987 134 I CB 1.867 39.800 38.000 -0.112 0.000 1.236 134 I HN 0.223 nan 8.210 nan 0.000 0.453 135 D N 1.977 122.266 120.400 -0.184 0.000 2.329 135 D HA 0.282 4.921 4.640 -0.001 0.000 0.246 135 D C 0.188 176.441 176.300 -0.079 0.000 1.111 135 D CA -0.222 53.707 54.000 -0.117 0.000 0.941 135 D CB 1.785 42.538 40.800 -0.078 0.000 1.169 135 D HN 0.743 nan 8.370 nan 0.000 0.441 136 A N 1.450 124.233 122.820 -0.062 0.000 3.046 136 A HA 0.070 4.390 4.320 -0.001 0.000 0.259 136 A C 0.010 177.560 177.584 -0.056 0.000 1.843 136 A CA 0.055 52.066 52.037 -0.044 0.000 1.451 136 A CB -0.830 18.148 19.000 -0.037 0.000 1.025 136 A HN 0.410 nan 8.150 nan 0.000 0.625 137 D N -0.577 119.790 120.400 -0.055 0.000 2.492 137 D HA 0.301 4.940 4.640 -0.001 0.000 0.248 137 D C 0.840 177.094 176.300 -0.077 0.000 1.101 137 D CA -0.490 53.467 54.000 -0.072 0.000 0.840 137 D CB 1.012 41.779 40.800 -0.054 0.000 1.209 137 D HN 0.300 nan 8.370 nan 0.000 0.524 138 E N 2.153 122.244 120.200 -0.181 0.000 2.118 138 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 138 E C 1.251 177.824 176.600 -0.045 0.000 0.992 138 E CA 0.905 57.139 56.400 -0.277 0.000 0.804 138 E CB 0.229 29.509 29.700 -0.700 0.000 0.741 138 E HN 0.735 nan 8.360 nan 0.000 0.458 139 E N 0.799 120.971 120.200 -0.046 0.000 2.058 139 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 139 E C 2.116 178.738 176.600 0.037 0.000 0.997 139 E CA 1.180 57.583 56.400 0.005 0.000 0.801 139 E CB 0.155 29.848 29.700 -0.011 0.000 0.746 139 E HN 0.119 nan 8.360 nan 0.000 0.450 140 Q N 0.311 120.125 119.800 0.023 0.000 2.079 140 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 140 Q C 2.459 178.494 176.000 0.059 0.000 0.974 140 Q CA 1.190 57.010 55.803 0.029 0.000 0.840 140 Q CB -0.250 28.491 28.738 0.005 0.000 0.898 140 Q HN 0.486 nan 8.270 nan 0.000 0.430 141 I N 0.829 121.459 120.570 0.100 0.000 2.163 141 I HA -0.302 3.868 4.170 -0.001 0.000 0.243 141 I C 2.345 178.548 176.117 0.144 0.000 1.085 141 I CA 1.279 62.670 61.300 0.151 0.000 1.347 141 I CB -0.226 37.959 38.000 0.309 0.000 1.044 141 I HN 0.169 nan 8.210 nan 0.000 0.408 142 K N 0.726 121.248 120.400 0.203 0.000 2.057 142 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 142 K C 2.271 178.909 176.600 0.064 0.000 1.049 142 K CA 1.469 57.839 56.287 0.138 0.000 0.931 142 K CB -0.241 32.360 32.500 0.169 0.000 0.714 142 K HN 0.329 nan 8.250 nan 0.000 0.440 143 A N 1.495 124.350 122.820 0.058 0.000 1.877 143 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 143 A C 2.375 179.976 177.584 0.029 0.000 1.186 143 A CA 1.978 54.036 52.037 0.037 0.000 0.620 143 A CB -0.796 18.223 19.000 0.033 0.000 0.822 143 A HN 0.348 nan 8.150 nan 0.000 0.443 144 A N -0.345 122.495 122.820 0.033 0.000 1.940 144 A HA 0.137 4.457 4.320 -0.001 0.000 0.219 144 A C 2.462 180.053 177.584 0.012 0.000 1.176 144 A CA 2.191 54.245 52.037 0.027 0.000 0.631 144 A CB -0.892 18.128 19.000 0.033 0.000 0.814 144 A HN 1.048 nan 8.150 nan 0.000 0.446 145 A N -0.691 122.128 122.820 -0.001 0.000 1.897 145 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 145 A C 2.083 179.657 177.584 -0.017 0.000 1.181 145 A CA 1.598 53.619 52.037 -0.026 0.000 0.620 145 A CB -0.440 18.525 19.000 -0.058 0.000 0.821 145 A HN 0.506 nan 8.150 nan 0.000 0.443 146 E N 0.436 120.633 120.200 -0.005 0.000 2.077 146 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 146 E C 1.836 178.437 176.600 0.002 0.000 0.989 146 E CA 1.647 58.047 56.400 -0.001 0.000 0.800 146 E CB -0.191 29.514 29.700 0.008 0.000 0.746 146 E HN 0.294 nan 8.360 nan 0.000 0.452 147 V N -0.072 119.847 119.914 0.008 0.000 3.141 147 V HA -0.055 4.064 4.120 -0.001 0.000 0.265 147 V C 1.766 177.867 176.094 0.011 0.000 1.126 147 V CA 1.249 63.556 62.300 0.012 0.000 1.141 147 V CB -0.246 31.588 31.823 0.019 0.000 0.743 147 V HN 0.582 nan 8.190 nan 0.000 0.492 148 G N -0.428 108.376 108.800 0.007 0.000 2.176 148 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.232 148 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.232 148 G C 0.336 175.247 174.900 0.019 0.000 0.986 148 G CA 0.080 45.183 45.100 0.006 0.000 0.643 148 G HN 1.052 nan 8.290 nan 0.000 0.522 149 A N 0.718 123.557 122.820 0.032 0.000 2.520 149 A HA 0.606 4.925 4.320 -0.001 0.000 0.245 149 A C -0.162 177.459 177.584 0.062 0.000 1.072 149 A CA 0.226 52.301 52.037 0.064 0.000 0.761 149 A CB 0.490 19.537 19.000 0.077 0.000 1.004 149 A HN 0.143 nan 8.150 nan 0.000 0.499 150 P HA 0.047 nan 4.420 nan 0.000 0.218 150 P C -0.249 177.004 177.300 -0.079 0.000 1.152 150 P CA 1.026 64.158 63.100 0.053 0.000 0.826 150 P CB 0.129 31.958 31.700 0.214 0.000 0.790 151 F N -0.737 119.224 119.950 0.019 0.000 2.598 151 F HA 0.502 5.028 4.527 -0.001 0.000 0.327 151 F C 0.504 176.312 175.800 0.013 0.000 1.057 151 F CA -1.377 56.627 58.000 0.006 0.000 0.957 151 F CB 1.250 40.259 39.000 0.015 0.000 1.278 151 F HN -0.312 nan 8.300 nan 0.000 0.484 152 I N -1.238 119.466 120.570 0.222 0.000 2.969 152 I HA 0.706 4.875 4.170 -0.001 0.000 0.307 152 I C -1.493 174.710 176.117 0.143 0.000 1.149 152 I CA -0.850 60.530 61.300 0.133 0.000 1.008 152 I CB 2.553 40.590 38.000 0.062 0.000 1.232 152 I HN 0.664 nan 8.210 nan 0.000 0.435 153 E N 4.590 124.849 120.200 0.099 0.000 2.325 153 E HA 0.462 4.811 4.350 -0.001 0.000 0.248 153 E C -1.375 175.228 176.600 0.006 0.000 0.912 153 E CA -0.656 55.811 56.400 0.111 0.000 0.782 153 E CB 1.403 31.226 29.700 0.206 0.000 1.264 153 E HN 0.677 nan 8.360 nan 0.000 0.417 154 I N 4.209 124.785 120.570 0.010 0.000 2.587 154 I HA 0.002 4.171 4.170 -0.001 0.000 0.284 154 I C 0.700 176.827 176.117 0.017 0.000 1.134 154 I CA 0.050 61.329 61.300 -0.034 0.000 1.410 154 I CB 0.236 38.237 38.000 0.001 0.000 1.392 154 I HN 0.591 nan 8.210 nan 0.000 0.545 155 H N 5.772 124.694 119.070 -0.247 0.000 3.091 155 H HA 0.011 4.566 4.556 -0.001 0.000 0.289 155 H C 0.982 176.359 175.328 0.082 0.000 0.995 155 H CA -0.250 55.744 56.048 -0.091 0.000 1.461 155 H CB 0.758 30.351 29.762 -0.281 0.000 1.510 155 H HN 0.750 nan 8.280 nan 0.000 0.546 156 T N 0.648 115.507 114.554 0.509 0.000 3.105 156 T HA 0.129 4.479 4.350 -0.001 0.000 0.253 156 T C 1.984 176.923 174.700 0.398 0.000 1.047 156 T CA 0.045 62.359 62.100 0.356 0.000 0.944 156 T CB 0.428 69.462 68.868 0.276 0.000 1.016 156 T HN 0.659 nan 8.240 nan 0.000 0.544 157 G N 1.060 110.188 108.800 0.546 0.000 2.446 157 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 157 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 157 G C 1.651 176.605 174.900 0.089 0.000 1.168 157 G CA 1.054 46.354 45.100 0.333 0.000 0.771 157 G HN 0.621 nan 8.290 nan 0.000 0.551 158 C N -0.670 118.606 119.300 -0.041 0.000 2.435 158 C HA 0.021 4.480 4.460 -0.001 0.000 0.279 158 C C 2.408 177.427 174.990 0.050 0.000 1.321 158 C CA 0.633 59.639 59.018 -0.020 0.000 1.752 158 C CB -1.121 26.582 27.740 -0.061 0.000 1.959 158 C HN 0.604 nan 8.230 nan 0.000 0.500 159 Y N 2.077 122.374 120.300 -0.005 0.000 2.263 159 Y HA 0.028 4.578 4.550 -0.001 0.000 0.292 159 Y C 2.361 178.275 175.900 0.023 0.000 1.130 159 Y CA 1.424 59.531 58.100 0.012 0.000 1.179 159 Y CB -0.428 38.045 38.460 0.023 0.000 0.998 159 Y HN 0.166 nan 8.280 nan 0.000 0.532 160 A N 0.085 122.837 122.820 -0.113 0.000 1.968 160 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 160 A C 1.595 179.089 177.584 -0.149 0.000 1.169 160 A CA 1.719 53.640 52.037 -0.194 0.000 0.638 160 A CB -0.517 18.483 19.000 -0.000 0.000 0.812 160 A HN 0.567 nan 8.150 nan 0.000 0.446 161 D N 0.212 120.566 120.400 -0.076 0.000 2.349 161 D HA 0.236 4.876 4.640 -0.001 0.000 0.215 161 D C 0.851 177.112 176.300 -0.064 0.000 1.016 161 D CA 0.697 54.665 54.000 -0.053 0.000 0.870 161 D CB -0.256 40.536 40.800 -0.014 0.000 0.917 161 D HN 0.388 nan 8.370 nan 0.000 0.524 162 A N 1.362 124.127 122.820 -0.091 0.000 2.561 162 A HA -0.096 4.223 4.320 -0.001 0.000 0.251 162 A C 1.401 178.943 177.584 -0.069 0.000 1.062 162 A CA 0.230 52.225 52.037 -0.071 0.000 0.761 162 A CB 0.269 19.221 19.000 -0.080 0.000 0.986 162 A HN 0.012 nan 8.150 nan 0.000 0.510 163 K N 1.042 121.416 120.400 -0.043 0.000 2.001 163 K HA -0.068 4.251 4.320 -0.001 0.000 0.208 163 K C 1.277 177.855 176.600 -0.037 0.000 1.048 163 K CA 1.729 57.994 56.287 -0.037 0.000 0.932 163 K CB -0.240 32.245 32.500 -0.025 0.000 0.715 163 K HN 0.914 nan 8.250 nan 0.000 0.437 164 T N -0.556 113.982 114.554 -0.028 0.000 2.918 164 T HA 0.081 4.430 4.350 -0.001 0.000 0.283 164 T C 0.644 175.332 174.700 -0.021 0.000 1.001 164 T CA -0.873 61.215 62.100 -0.021 0.000 1.041 164 T CB 1.205 70.065 68.868 -0.012 0.000 1.028 164 T HN 0.019 nan 8.240 nan 0.000 0.511 165 D N 1.083 121.475 120.400 -0.014 0.000 2.218 165 D HA -0.072 4.568 4.640 -0.001 0.000 0.204 165 D C 2.097 178.402 176.300 0.008 0.000 0.976 165 D CA 1.314 55.311 54.000 -0.004 0.000 0.853 165 D CB -0.347 40.454 40.800 0.001 0.000 0.939 165 D HN 0.721 nan 8.370 nan 0.000 0.481 166 A N 1.214 124.037 122.820 0.006 0.000 1.874 166 A HA -0.134 4.186 4.320 -0.001 0.000 0.214 166 A C 2.113 179.706 177.584 0.015 0.000 1.189 166 A CA 0.974 53.018 52.037 0.011 0.000 0.615 166 A CB -0.505 18.499 19.000 0.006 0.000 0.830 166 A HN 0.132 nan 8.150 nan 0.000 0.443 167 E N -0.535 119.669 120.200 0.006 0.000 2.267 167 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 167 E C 2.071 178.684 176.600 0.022 0.000 0.998 167 E CA 1.303 57.708 56.400 0.008 0.000 0.830 167 E CB -0.045 29.653 29.700 -0.005 0.000 0.751 167 E HN 0.779 nan 8.360 nan 0.000 0.491 168 Q N -0.424 119.388 119.800 0.021 0.000 2.061 168 Q HA -0.048 4.291 4.340 -0.001 0.000 0.195 168 Q C 2.070 178.153 176.000 0.139 0.000 0.967 168 Q CA 1.027 56.861 55.803 0.051 0.000 0.829 168 Q CB -0.114 28.613 28.738 -0.018 0.000 0.900 168 Q HN 0.284 nan 8.270 nan 0.000 0.450 169 A N 0.760 123.637 122.820 0.095 0.000 2.024 169 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 169 A C 1.930 179.557 177.584 0.073 0.000 1.164 169 A CA 1.630 53.721 52.037 0.091 0.000 0.643 169 A CB -0.609 18.425 19.000 0.057 0.000 0.806 169 A HN 0.601 nan 8.150 nan 0.000 0.451 170 Q N -0.487 119.350 119.800 0.061 0.000 2.016 170 Q HA -0.192 4.148 4.340 -0.001 0.000 0.200 170 Q C 1.738 177.769 176.000 0.052 0.000 0.978 170 Q CA 1.593 57.421 55.803 0.042 0.000 0.833 170 Q CB -0.134 28.621 28.738 0.028 0.000 0.895 170 Q HN 0.633 nan 8.270 nan 0.000 0.427 171 E N 0.726 120.980 120.200 0.090 0.000 2.150 171 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 171 E C 2.090 178.744 176.600 0.090 0.000 0.985 171 E CA 0.480 56.944 56.400 0.107 0.000 0.814 171 E CB -0.209 29.597 29.700 0.177 0.000 0.752 171 E HN 0.444 nan 8.360 nan 0.000 0.466 172 L N 0.675 121.967 121.223 0.116 0.000 1.994 172 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 172 L C 2.361 179.207 176.870 -0.039 0.000 1.071 172 L CA 1.549 56.371 54.840 -0.031 0.000 0.745 172 L CB -0.404 41.669 42.059 0.025 0.000 0.892 172 L HN 0.071 nan 8.230 nan 0.000 0.431 173 A N -0.139 122.681 122.820 -0.000 0.000 1.908 173 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 173 A C 2.374 179.948 177.584 -0.017 0.000 1.181 173 A CA 1.998 54.030 52.037 -0.008 0.000 0.627 173 A CB -0.678 18.323 19.000 0.003 0.000 0.818 173 A HN 0.490 nan 8.150 nan 0.000 0.445 174 R N -0.508 119.983 120.500 -0.014 0.000 2.081 174 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 174 R C 1.941 178.222 176.300 -0.031 0.000 1.131 174 R CA 1.674 57.759 56.100 -0.025 0.000 0.960 174 R CB -0.345 29.943 30.300 -0.020 0.000 0.856 174 R HN 0.579 nan 8.270 nan 0.000 0.436 175 I N 0.357 120.904 120.570 -0.039 0.000 2.315 175 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 175 I C 2.464 178.558 176.117 -0.039 0.000 1.117 175 I CA 1.102 62.372 61.300 -0.049 0.000 1.404 175 I CB -0.258 37.682 38.000 -0.100 0.000 1.071 175 I HN 0.261 nan 8.210 nan 0.000 0.419 176 A N 0.847 123.640 122.820 -0.044 0.000 1.930 176 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 176 A C 2.294 179.879 177.584 0.001 0.000 1.175 176 A CA 1.452 53.474 52.037 -0.026 0.000 0.627 176 A CB -0.333 18.650 19.000 -0.028 0.000 0.815 176 A HN 0.316 nan 8.150 nan 0.000 0.443 177 K N -0.285 120.115 120.400 0.001 0.000 2.062 177 K HA 0.054 4.374 4.320 -0.001 0.000 0.205 177 K C 2.248 178.881 176.600 0.056 0.000 1.051 177 K CA 0.967 57.265 56.287 0.018 0.000 0.941 177 K CB -0.273 32.219 32.500 -0.013 0.000 0.719 177 K HN 0.401 nan 8.250 nan 0.000 0.440 178 A N 1.531 124.369 122.820 0.030 0.000 1.969 178 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 178 A C 2.313 179.967 177.584 0.117 0.000 1.169 178 A CA 1.710 53.791 52.037 0.072 0.000 0.635 178 A CB -0.496 18.515 19.000 0.018 0.000 0.810 178 A HN 0.321 nan 8.150 nan 0.000 0.445 179 A N -1.156 121.701 122.820 0.062 0.000 1.898 179 A HA 0.002 4.321 4.320 -0.001 0.000 0.214 179 A C 2.267 179.881 177.584 0.049 0.000 1.183 179 A CA 2.006 54.071 52.037 0.046 0.000 0.622 179 A CB -1.046 17.964 19.000 0.017 0.000 0.824 179 A HN 0.387 nan 8.150 nan 0.000 0.444 180 T N -0.697 113.893 114.554 0.061 0.000 2.821 180 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 180 T C 1.590 176.333 174.700 0.071 0.000 1.046 180 T CA 1.474 63.605 62.100 0.050 0.000 1.139 180 T CB -0.361 68.539 68.868 0.053 0.000 0.871 180 T HN 0.449 nan 8.240 nan 0.000 0.454 181 F N 2.314 122.250 119.950 -0.024 0.000 2.102 181 F HA 0.029 4.555 4.527 -0.001 0.000 0.298 181 F C 2.458 178.242 175.800 -0.027 0.000 1.105 181 F CA 0.970 58.956 58.000 -0.023 0.000 1.239 181 F CB -0.768 38.218 39.000 -0.022 0.000 0.991 181 F HN 0.136 nan 8.300 nan 0.000 0.474 182 A N 0.517 123.342 122.820 0.009 0.000 1.883 182 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 182 A C 2.424 179.914 177.584 -0.156 0.000 1.186 182 A CA 2.059 54.042 52.037 -0.090 0.000 0.624 182 A CB -1.656 17.349 19.000 0.008 0.000 0.822 182 A HN 0.524 nan 8.150 nan 0.000 0.444 183 A N 0.266 123.024 122.820 -0.103 0.000 1.940 183 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 183 A C 2.470 179.971 177.584 -0.139 0.000 1.176 183 A CA 2.364 54.337 52.037 -0.107 0.000 0.631 183 A CB -0.980 17.983 19.000 -0.062 0.000 0.814 183 A HN 1.107 nan 8.150 nan 0.000 0.446 184 S N -1.050 114.545 115.700 -0.176 0.000 2.447 184 S HA -0.006 4.464 4.470 -0.001 0.000 0.233 184 S C 1.204 175.664 174.600 -0.233 0.000 1.006 184 S CA 1.185 59.273 58.200 -0.188 0.000 0.957 184 S CB -0.287 62.799 63.200 -0.189 0.000 0.773 184 S HN 0.206 nan 8.310 nan 0.000 0.507 185 L N 1.486 122.529 121.223 -0.300 0.000 2.611 185 L HA 0.442 4.782 4.340 -0.001 0.000 0.229 185 L C 1.778 178.544 176.870 -0.173 0.000 1.137 185 L CA 0.649 55.333 54.840 -0.259 0.000 0.901 185 L CB -0.566 41.299 42.059 -0.324 0.000 1.098 185 L HN 0.571 nan 8.230 nan 0.000 0.456 186 G N -0.764 107.941 108.800 -0.157 0.000 2.159 186 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.256 186 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.256 186 G C 0.353 175.157 174.900 -0.159 0.000 0.977 186 G CA 0.117 45.136 45.100 -0.137 0.000 0.652 186 G HN 0.269 nan 8.290 nan 0.000 0.531 187 L N 0.262 121.385 121.223 -0.167 0.000 2.375 187 L HA 0.483 4.822 4.340 -0.001 0.000 0.271 187 L C 0.853 177.576 176.870 -0.246 0.000 1.107 187 L CA -0.498 54.229 54.840 -0.189 0.000 0.806 187 L CB 0.984 42.966 42.059 -0.128 0.000 1.146 187 L HN 0.019 nan 8.230 nan 0.000 0.447 188 K N 1.753 121.897 120.400 -0.428 0.000 2.130 188 K HA 0.526 4.845 4.320 -0.001 0.000 0.268 188 K C -0.935 175.504 176.600 -0.268 0.000 0.983 188 K CA -0.507 55.473 56.287 -0.511 0.000 0.893 188 K CB 2.225 34.025 32.500 -1.167 0.000 1.066 188 K HN 0.341 nan 8.250 nan 0.000 0.450 189 V N 2.738 122.619 119.914 -0.055 0.000 2.540 189 V HA 0.492 4.611 4.120 -0.001 0.000 0.302 189 V C -1.303 174.889 176.094 0.163 0.000 1.035 189 V CA -0.597 61.745 62.300 0.070 0.000 0.873 189 V CB 1.607 33.450 31.823 0.032 0.000 0.992 189 V HN 0.710 nan 8.190 nan 0.000 0.428 190 N N 3.754 122.563 118.700 0.181 0.000 2.457 190 N HA 0.948 5.687 4.740 -0.001 0.000 0.290 190 N C -0.715 174.854 175.510 0.097 0.000 1.232 190 N CA -0.003 53.135 53.050 0.147 0.000 0.852 190 N CB 2.120 40.688 38.487 0.135 0.000 1.313 190 N HN 1.165 nan 8.380 nan 0.000 0.522 191 A N -0.806 122.062 122.820 0.079 0.000 2.549 191 A HA 0.900 5.219 4.320 -0.001 0.000 0.297 191 A C -0.571 177.078 177.584 0.108 0.000 1.061 191 A CA -0.320 51.772 52.037 0.090 0.000 0.690 191 A CB 1.596 20.627 19.000 0.051 0.000 1.287 191 A HN 0.747 nan 8.150 nan 0.000 0.402 192 G N -0.434 108.475 108.800 0.182 0.000 2.547 192 G HA2 0.657 4.616 3.960 -0.001 0.000 0.291 192 G HA3 0.657 4.616 3.960 -0.001 0.000 0.291 192 G C -1.017 174.077 174.900 0.323 0.000 1.471 192 G CA 0.170 45.382 45.100 0.187 0.000 0.798 192 G HN 2.282 nan 8.290 nan 0.000 0.504 193 H N -1.516 117.620 119.070 0.109 0.000 4.213 193 H HA 0.265 4.820 4.556 -0.001 0.000 0.363 193 H C 1.045 176.490 175.328 0.196 0.000 0.918 193 H CA 1.943 58.061 56.048 0.118 0.000 1.096 193 H CB -0.788 29.012 29.762 0.063 0.000 1.272 193 H HN 2.567 nan 8.280 nan 0.000 0.359 194 G N 2.584 111.299 108.800 -0.142 0.000 2.213 194 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.226 194 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.226 194 G C 0.346 175.270 174.900 0.040 0.000 0.992 194 G CA -0.141 44.921 45.100 -0.063 0.000 0.632 194 G HN 0.648 nan 8.290 nan 0.000 0.511 195 L N 2.364 123.628 121.223 0.069 0.000 2.499 195 L HA 0.456 4.796 4.340 -0.001 0.000 0.273 195 L C 1.335 178.205 176.870 0.000 0.000 1.195 195 L CA 0.952 55.833 54.840 0.069 0.000 0.882 195 L CB 0.529 42.616 42.059 0.047 0.000 1.133 195 L HN 0.503 nan 8.230 nan 0.000 0.483 196 T N -1.624 112.933 114.554 0.005 0.000 2.858 196 T HA 0.326 4.675 4.350 -0.001 0.000 0.285 196 T C 0.872 175.501 174.700 -0.119 0.000 1.052 196 T CA -0.630 61.456 62.100 -0.025 0.000 1.009 196 T CB 0.689 69.621 68.868 0.107 0.000 1.241 196 T HN 0.339 nan 8.240 nan 0.000 0.542 197 Y N -0.183 120.100 120.300 -0.029 0.000 2.274 197 Y HA -0.037 4.513 4.550 0.000 0.000 0.290 197 Y C 2.547 178.312 175.900 -0.226 0.000 1.145 197 Y CA 1.718 59.729 58.100 -0.149 0.000 1.203 197 Y CB -0.618 37.694 38.460 -0.245 0.000 0.984 197 Y HN 0.791 nan 8.280 nan 0.000 0.533 198 H N -1.293 117.867 119.070 0.150 0.000 2.544 198 H HA 0.028 4.583 4.556 -0.002 0.000 0.269 198 H C 1.443 176.815 175.328 0.074 0.000 0.970 198 H CA 1.105 57.211 56.048 0.097 0.000 1.219 198 H CB 0.021 29.827 29.762 0.073 0.000 1.421 198 H HN 0.513 nan 8.280 nan 0.000 0.555 199 N N -0.277 118.520 118.700 0.160 0.000 2.184 199 N HA -0.025 4.715 4.740 -0.001 0.000 0.206 199 N C 1.354 177.010 175.510 0.242 0.000 1.151 199 N CA 0.214 53.376 53.050 0.187 0.000 0.878 199 N CB 0.293 38.825 38.487 0.074 0.000 1.014 199 N HN 0.063 nan 8.380 nan 0.000 0.512 200 V N 2.081 122.066 119.914 0.118 0.000 2.343 200 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 200 V C 2.239 178.362 176.094 0.048 0.000 1.051 200 V CA 1.876 64.213 62.300 0.063 0.000 1.036 200 V CB -0.460 31.340 31.823 -0.038 0.000 0.654 200 V HN 0.235 nan 8.190 nan 0.000 0.451 201 K N 0.083 120.513 120.400 0.050 0.000 2.044 201 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 201 K C 2.269 178.886 176.600 0.028 0.000 1.049 201 K CA 1.633 57.941 56.287 0.034 0.000 0.927 201 K CB -0.544 31.980 32.500 0.041 0.000 0.713 201 K HN 0.586 nan 8.250 nan 0.000 0.443 202 A N 1.438 124.291 122.820 0.056 0.000 1.940 202 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 202 A C 2.038 179.582 177.584 -0.065 0.000 1.176 202 A CA 1.298 53.348 52.037 0.022 0.000 0.631 202 A CB -0.388 18.666 19.000 0.089 0.000 0.814 202 A HN 0.122 nan 8.150 nan 0.000 0.446 203 I N -0.377 120.136 120.570 -0.096 0.000 2.406 203 I HA -0.130 4.039 4.170 -0.001 0.000 0.249 203 I C 2.858 178.932 176.117 -0.071 0.000 1.122 203 I CA 1.253 62.464 61.300 -0.150 0.000 1.431 203 I CB -1.555 36.354 38.000 -0.152 0.000 1.087 203 I HN 0.349 nan 8.210 nan 0.000 0.424 204 A N 0.862 123.659 122.820 -0.038 0.000 1.969 204 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 204 A C 2.483 180.053 177.584 -0.023 0.000 1.169 204 A CA 1.546 53.566 52.037 -0.028 0.000 0.635 204 A CB -0.577 18.411 19.000 -0.021 0.000 0.810 204 A HN 0.382 nan 8.150 nan 0.000 0.445 205 A N -0.225 122.582 122.820 -0.020 0.000 2.067 205 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 205 A C 1.027 178.600 177.584 -0.018 0.000 1.158 205 A CA 0.234 52.263 52.037 -0.014 0.000 0.661 205 A CB -0.560 18.436 19.000 -0.007 0.000 0.801 205 A HN 0.477 nan 8.150 nan 0.000 0.452 206 I N 1.143 121.695 120.570 -0.029 0.000 2.671 206 I HA -0.015 4.154 4.170 -0.001 0.000 0.285 206 I C -1.385 174.725 176.117 -0.012 0.000 1.148 206 I CA -1.217 60.068 61.300 -0.025 0.000 1.386 206 I CB 0.783 38.759 38.000 -0.040 0.000 1.406 206 I HN 0.128 nan 8.210 nan 0.000 0.540 207 P HA -0.221 nan 4.420 nan 0.000 0.215 207 P C 1.065 178.369 177.300 0.008 0.000 1.163 207 P CA 1.406 64.506 63.100 0.001 0.000 0.894 207 P CB 0.204 31.905 31.700 0.001 0.000 0.791 208 E N -1.542 118.663 120.200 0.008 0.000 2.265 208 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 208 E C 0.595 177.217 176.600 0.036 0.000 0.996 208 E CA 0.598 57.006 56.400 0.014 0.000 0.832 208 E CB -0.736 28.968 29.700 0.007 0.000 0.756 208 E HN 0.205 nan 8.360 nan 0.000 0.491 209 M N 0.778 120.397 119.600 0.031 0.000 2.327 209 M HA -0.057 4.423 4.480 -0.001 0.000 0.353 209 M C 1.274 177.621 176.300 0.078 0.000 1.539 209 M CA 0.881 56.209 55.300 0.048 0.000 1.039 209 M CB 0.127 32.735 32.600 0.013 0.000 1.967 209 M HN 0.188 nan 8.290 nan 0.000 0.459 210 H N 2.181 121.268 119.070 0.029 0.000 2.361 210 H HA 0.240 4.795 4.556 -0.001 0.000 0.308 210 H C -0.225 175.121 175.328 0.031 0.000 1.053 210 H CA 0.843 56.922 56.048 0.051 0.000 1.377 210 H CB 0.990 30.827 29.762 0.124 0.000 1.434 210 H HN 0.747 nan 8.280 nan 0.000 0.548 211 E N 0.463 120.659 120.200 -0.006 0.000 2.335 211 E HA 0.313 4.662 4.350 -0.001 0.000 0.280 211 E C -1.596 174.981 176.600 -0.038 0.000 0.918 211 E CA -0.515 55.824 56.400 -0.102 0.000 0.765 211 E CB 2.059 31.668 29.700 -0.151 0.000 1.218 211 E HN 0.203 nan 8.360 nan 0.000 0.425 212 L N 3.481 124.672 121.223 -0.055 0.000 2.282 212 L HA 0.489 4.828 4.340 -0.001 0.000 0.288 212 L C -0.215 176.630 176.870 -0.042 0.000 1.033 212 L CA -1.012 53.812 54.840 -0.028 0.000 0.807 212 L CB 1.255 43.297 42.059 -0.028 0.000 1.209 212 L HN 0.401 nan 8.230 nan 0.000 0.423 213 N N 4.904 123.591 118.700 -0.021 0.000 2.426 213 N HA 0.602 5.342 4.740 -0.001 0.000 0.275 213 N C -0.819 174.683 175.510 -0.013 0.000 1.019 213 N CA -0.166 52.863 53.050 -0.036 0.000 0.941 213 N CB 2.259 40.720 38.487 -0.044 0.000 1.123 213 N HN 0.458 nan 8.380 nan 0.000 0.486 214 I N 0.119 120.669 120.570 -0.033 0.000 2.619 214 I HA 0.401 4.571 4.170 -0.001 0.000 0.292 214 I C 0.875 176.974 176.117 -0.030 0.000 1.100 214 I CA -0.621 60.662 61.300 -0.027 0.000 1.043 214 I CB 2.417 40.378 38.000 -0.065 0.000 1.239 214 I HN 0.550 nan 8.210 nan 0.000 0.420 215 G N 2.354 111.153 108.800 -0.002 0.000 2.467 215 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.178 215 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.178 215 G C 1.233 176.171 174.900 0.064 0.000 1.461 215 G CA 0.182 45.278 45.100 -0.007 0.000 0.675 215 G HN 0.675 nan 8.290 nan 0.000 0.659 216 H N 1.229 120.341 119.070 0.070 0.000 2.321 216 H HA -0.182 4.374 4.556 -0.001 0.000 0.295 216 H C 2.698 178.101 175.328 0.124 0.000 1.102 216 H CA 2.114 58.283 56.048 0.203 0.000 1.266 216 H CB -0.078 29.817 29.762 0.222 0.000 1.363 216 H HN 0.291 nan 8.280 nan 0.000 0.492 217 A N 0.909 123.758 122.820 0.048 0.000 1.933 217 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 217 A C 2.759 180.401 177.584 0.096 0.000 1.175 217 A CA 1.359 53.420 52.037 0.040 0.000 0.628 217 A CB -0.661 18.360 19.000 0.034 0.000 0.814 217 A HN 0.459 nan 8.150 nan 0.000 0.444 218 I N -0.107 120.489 120.570 0.043 0.000 2.202 218 I HA -0.210 3.960 4.170 -0.001 0.000 0.242 218 I C 2.108 178.268 176.117 0.072 0.000 1.091 218 I CA 0.863 62.227 61.300 0.106 0.000 1.368 218 I CB -0.257 37.758 38.000 0.025 0.000 1.058 218 I HN 0.228 nan 8.210 nan 0.000 0.410 219 I N 1.006 121.580 120.570 0.006 0.000 2.226 219 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 219 I C 2.709 178.794 176.117 -0.053 0.000 1.100 219 I CA 1.718 63.012 61.300 -0.010 0.000 1.374 219 I CB -2.168 35.840 38.000 0.014 0.000 1.057 219 I HN 0.223 nan 8.210 nan 0.000 0.413 220 G N 0.586 109.299 108.800 -0.144 0.000 2.422 220 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 220 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 220 G C 1.884 176.758 174.900 -0.042 0.000 1.146 220 G CA 0.915 45.928 45.100 -0.145 0.000 0.769 220 G HN 0.275 nan 8.290 nan 0.000 0.547 221 R N 0.996 121.504 120.500 0.014 0.000 2.119 221 R HA 0.266 4.605 4.340 -0.001 0.000 0.222 221 R C 2.666 178.948 176.300 -0.031 0.000 1.088 221 R CA 1.548 57.630 56.100 -0.030 0.000 0.984 221 R CB -0.755 29.500 30.300 -0.076 0.000 0.884 221 R HN 0.188 nan 8.270 nan 0.000 0.447 222 A N 0.497 123.320 122.820 0.004 0.000 1.940 222 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 222 A C 2.168 179.750 177.584 -0.003 0.000 1.176 222 A CA 1.841 53.882 52.037 0.005 0.000 0.631 222 A CB -0.955 18.057 19.000 0.021 0.000 0.814 222 A HN 0.313 nan 8.150 nan 0.000 0.446 223 V N -3.452 116.458 119.914 -0.007 0.000 2.759 223 V HA -0.190 3.929 4.120 -0.001 0.000 0.256 223 V C 2.094 178.182 176.094 -0.010 0.000 1.080 223 V CA 1.790 64.088 62.300 -0.004 0.000 1.101 223 V CB -0.841 30.980 31.823 -0.003 0.000 0.698 223 V HN 0.392 nan 8.190 nan 0.000 0.477 224 M N 2.043 121.630 119.600 -0.022 0.000 2.257 224 M HA 0.060 4.539 4.480 -0.001 0.000 0.260 224 M C 2.382 178.664 176.300 -0.030 0.000 1.102 224 M CA 2.355 57.639 55.300 -0.027 0.000 1.169 224 M CB -1.515 31.061 32.600 -0.040 0.000 1.323 224 M HN 0.669 nan 8.290 nan 0.000 0.447 225 T N -1.942 112.588 114.554 -0.040 0.000 3.060 225 T HA 0.447 4.796 4.350 -0.001 0.000 0.249 225 T C 0.818 175.506 174.700 -0.021 0.000 1.079 225 T CA 0.472 62.550 62.100 -0.038 0.000 1.013 225 T CB -0.163 68.668 68.868 -0.062 0.000 0.975 225 T HN 0.622 nan 8.240 nan 0.000 0.518 226 G N 0.758 109.551 108.800 -0.011 0.000 2.895 226 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.686 226 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.686 226 G C 0.187 175.093 174.900 0.010 0.000 1.108 226 G CA -0.250 44.851 45.100 0.001 0.000 0.761 226 G HN 0.297 nan 8.290 nan 0.000 0.611 227 L N 1.079 122.314 121.223 0.021 0.000 2.043 227 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 227 L C 3.050 179.940 176.870 0.034 0.000 1.075 227 L CA 2.766 57.625 54.840 0.031 0.000 0.752 227 L CB -0.237 41.843 42.059 0.035 0.000 0.891 227 L HN 0.886 nan 8.230 nan 0.000 0.432 228 K N -0.092 120.325 120.400 0.028 0.000 1.991 228 K HA -0.236 4.084 4.320 -0.001 0.000 0.212 228 K C 1.602 178.218 176.600 0.027 0.000 1.049 228 K CA 2.115 58.419 56.287 0.028 0.000 0.932 228 K CB -0.104 32.410 32.500 0.022 0.000 0.717 228 K HN 0.327 nan 8.250 nan 0.000 0.441 229 D N 0.253 120.663 120.400 0.016 0.000 2.219 229 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 229 D C 1.736 178.053 176.300 0.028 0.000 0.970 229 D CA 1.107 55.114 54.000 0.011 0.000 0.851 229 D CB -0.113 40.681 40.800 -0.011 0.000 0.943 229 D HN 0.390 nan 8.370 nan 0.000 0.488 230 A N 0.619 123.462 122.820 0.039 0.000 1.930 230 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 230 A C 2.498 180.192 177.584 0.183 0.000 1.175 230 A CA 0.948 53.049 52.037 0.106 0.000 0.627 230 A CB -0.563 18.498 19.000 0.102 0.000 0.815 230 A HN 0.145 nan 8.150 nan 0.000 0.443 231 V N -0.412 119.562 119.914 0.099 0.000 2.407 231 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 231 V C 3.029 179.160 176.094 0.062 0.000 1.041 231 V CA 1.674 64.015 62.300 0.069 0.000 1.040 231 V CB -0.960 30.885 31.823 0.037 0.000 0.671 231 V HN 0.595 nan 8.190 nan 0.000 0.455 232 A N -0.537 122.316 122.820 0.056 0.000 1.902 232 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 232 A C 2.168 179.789 177.584 0.061 0.000 1.181 232 A CA 1.884 53.947 52.037 0.043 0.000 0.623 232 A CB -0.476 18.542 19.000 0.030 0.000 0.818 232 A HN 0.593 nan 8.150 nan 0.000 0.443 233 E N -1.415 118.844 120.200 0.098 0.000 2.085 233 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 233 E C 1.978 178.684 176.600 0.176 0.000 0.994 233 E CA 1.594 58.076 56.400 0.136 0.000 0.801 233 E CB -0.223 29.561 29.700 0.141 0.000 0.743 233 E HN 0.588 nan 8.360 nan 0.000 0.453 234 M N 1.206 120.918 119.600 0.188 0.000 2.117 234 M HA -0.169 4.311 4.480 -0.001 0.000 0.262 234 M C 1.974 178.262 176.300 -0.019 0.000 1.065 234 M CA 1.647 56.942 55.300 -0.008 0.000 1.114 234 M CB -0.059 32.449 32.600 -0.154 0.000 1.361 234 M HN -0.211 nan 8.290 nan 0.000 0.408 235 K N -0.163 120.237 120.400 0.001 0.000 2.057 235 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 235 K C 2.212 178.811 176.600 -0.001 0.000 1.050 235 K CA 1.709 57.990 56.287 -0.010 0.000 0.935 235 K CB -0.448 32.049 32.500 -0.006 0.000 0.715 235 K HN 0.404 nan 8.250 nan 0.000 0.439 236 R N 0.161 120.670 120.500 0.015 0.000 2.083 236 R HA -0.111 4.229 4.340 -0.001 0.000 0.237 236 R C 2.210 178.518 176.300 0.014 0.000 1.137 236 R CA 1.786 57.895 56.100 0.016 0.000 0.951 236 R CB -0.412 29.903 30.300 0.024 0.000 0.851 236 R HN 0.223 nan 8.270 nan 0.000 0.434 237 L N 0.147 121.383 121.223 0.021 0.000 1.989 237 L HA -0.250 4.089 4.340 -0.001 0.000 0.211 237 L C 2.744 179.613 176.870 -0.001 0.000 1.071 237 L CA 1.700 56.549 54.840 0.015 0.000 0.749 237 L CB -0.419 41.652 42.059 0.019 0.000 0.890 237 L HN 0.322 nan 8.230 nan 0.000 0.431 238 M N -0.520 119.071 119.600 -0.015 0.000 2.082 238 M HA -0.266 4.213 4.480 -0.001 0.000 0.258 238 M C 2.247 178.538 176.300 -0.015 0.000 1.069 238 M CA 1.884 57.171 55.300 -0.022 0.000 1.102 238 M CB -0.373 32.206 32.600 -0.036 0.000 1.336 238 M HN 0.225 nan 8.290 nan 0.000 0.404 239 L N -0.807 120.409 121.223 -0.012 0.000 2.156 239 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 239 L C 2.173 179.041 176.870 -0.003 0.000 1.095 239 L CA 1.116 55.951 54.840 -0.009 0.000 0.770 239 L CB -0.804 41.250 42.059 -0.008 0.000 0.914 239 L HN 0.375 nan 8.230 nan 0.000 0.439 240 E N 0.660 120.861 120.200 0.001 0.000 2.077 240 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 240 E C 2.341 178.945 176.600 0.006 0.000 0.989 240 E CA 1.177 57.581 56.400 0.006 0.000 0.800 240 E CB -0.136 29.570 29.700 0.010 0.000 0.746 240 E HN 0.486 nan 8.360 nan 0.000 0.452 241 A N 1.433 124.255 122.820 0.004 0.000 1.933 241 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 241 A C 2.079 179.663 177.584 0.001 0.000 1.175 241 A CA 1.059 53.099 52.037 0.005 0.000 0.628 241 A CB -0.206 18.796 19.000 0.003 0.000 0.814 241 A HN 0.004 nan 8.150 nan 0.000 0.444 242 R N -0.100 120.399 120.500 -0.003 0.000 2.119 242 R HA 0.002 4.342 4.340 -0.001 0.000 0.222 242 R C 1.416 177.716 176.300 -0.001 0.000 1.088 242 R CA 0.743 56.840 56.100 -0.004 0.000 0.984 242 R CB -0.972 29.323 30.300 -0.009 0.000 0.884 242 R HN 0.482 nan 8.270 nan 0.000 0.447 243 G N 0.000 108.800 108.800 0.000 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.101 45.100 0.002 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925