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 2wmc_1_A DATA FIRST_RESID 52 DATA SEQUENCE PHLLENSWTF WFDTPAAKSK QAAWGSSMRP IYTFSTVEEF WSIYNNIHHP DATA SEQUENCE GKLAVGADFY CFKHKIEPKW EDPICANGGK WTANYPKGKS DTSWLYTLLA DATA SEQUENCE MIGEQFDHGD EICGAVVNVR GRAEKISIWT KNASNEAAQV SIGKQWKEFL DATA SEQUENCE DYNETMGFIF HDDARXXXRN AKNKYVV 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.138 177.300 -0.269 0.000 1.155 52 P CA 0.000 62.949 63.100 -0.252 0.000 0.800 52 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 53 H N -0.123 118.999 119.070 0.087 0.000 2.697 53 H HA 0.480 5.036 4.556 0.000 0.000 0.270 53 H C -0.034 175.351 175.328 0.094 0.000 1.188 53 H CA -0.583 55.514 56.048 0.081 0.000 1.322 53 H CB 0.557 30.367 29.762 0.080 0.000 1.405 53 H HN 0.047 nan 8.280 nan 0.000 0.502 54 L N 4.171 125.501 121.223 0.179 0.000 2.499 54 L HA 0.031 4.371 4.340 -0.000 0.000 0.273 54 L C -0.070 176.884 176.870 0.140 0.000 1.195 54 L CA -0.038 54.886 54.840 0.140 0.000 0.882 54 L CB 0.375 42.494 42.059 0.099 0.000 1.133 54 L HN 0.448 nan 8.230 nan 0.000 0.483 55 L N 3.610 124.925 121.223 0.153 0.000 2.418 55 L HA 0.139 4.479 4.340 -0.000 0.000 0.265 55 L C 1.398 178.345 176.870 0.128 0.000 1.143 55 L CA -0.291 54.645 54.840 0.159 0.000 0.809 55 L CB 0.585 42.788 42.059 0.240 0.000 1.124 55 L HN 0.599 nan 8.230 nan 0.000 0.456 56 E N 0.613 120.887 120.200 0.124 0.000 2.160 56 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 56 E C -0.052 176.572 176.600 0.040 0.000 0.991 56 E CA 0.960 57.407 56.400 0.079 0.000 0.810 56 E CB 0.153 29.899 29.700 0.077 0.000 0.742 56 E HN 0.498 nan 8.360 nan 0.000 0.466 57 N N -0.591 118.148 118.700 0.065 0.000 2.262 57 N HA 0.207 4.947 4.740 -0.000 0.000 0.295 57 N C -1.306 174.110 175.510 -0.157 0.000 1.161 57 N CA -0.348 52.614 53.050 -0.146 0.000 0.767 57 N CB 2.250 40.456 38.487 -0.469 0.000 1.499 57 N HN -0.192 nan 8.380 nan 0.000 0.476 58 S N 0.595 116.125 115.700 -0.285 0.000 2.537 58 S HA 0.462 4.932 4.470 -0.000 0.000 0.275 58 S C -0.902 173.363 174.600 -0.559 0.000 1.272 58 S CA -0.448 57.581 58.200 -0.285 0.000 1.050 58 S CB 0.387 63.442 63.200 -0.241 0.000 0.961 58 S HN 0.315 nan 8.310 nan 0.000 0.496 59 W N 0.809 121.742 121.300 -0.611 0.000 2.761 59 W HA 0.501 5.161 4.660 -0.000 0.000 0.340 59 W C -0.275 175.851 176.519 -0.654 0.000 1.072 59 W CA -0.695 56.267 57.345 -0.638 0.000 1.215 59 W CB 1.031 30.009 29.460 -0.805 0.000 1.420 59 W HN 0.303 nan 8.180 nan 0.000 0.519 60 T N 2.819 117.403 114.554 0.049 0.000 2.792 60 T HA 0.445 4.794 4.350 -0.000 0.000 0.280 60 T C -1.069 173.857 174.700 0.377 0.000 0.990 60 T CA -0.558 61.624 62.100 0.138 0.000 0.960 60 T CB 0.437 69.396 68.868 0.151 0.000 0.939 60 T HN -0.045 nan 8.240 nan 0.000 0.439 61 F N 2.715 122.940 119.950 0.459 0.000 2.420 61 F HA 0.485 5.012 4.527 -0.000 0.000 0.352 61 F C -0.399 175.571 175.800 0.283 0.000 1.108 61 F CA -1.364 56.950 58.000 0.523 0.000 1.162 61 F CB 0.470 39.801 39.000 0.552 0.000 1.118 61 F HN 0.510 nan 8.300 nan 0.000 0.510 62 W N 4.317 125.894 121.300 0.463 0.000 2.632 62 W HA 0.588 5.248 4.660 0.000 0.000 0.328 62 W C -1.276 175.321 176.519 0.129 0.000 1.044 62 W CA -0.909 56.584 57.345 0.246 0.000 1.225 62 W CB 0.965 30.488 29.460 0.105 0.000 1.396 62 W HN 0.153 nan 8.180 nan 0.000 0.499 63 F N 2.130 122.333 119.950 0.422 0.000 2.469 63 F HA 0.270 4.797 4.527 -0.000 0.000 0.332 63 F C 0.144 176.067 175.800 0.205 0.000 1.103 63 F CA -0.857 57.282 58.000 0.231 0.000 0.979 63 F CB 1.456 40.457 39.000 0.003 0.000 1.137 63 F HN 0.093 nan 8.300 nan 0.000 0.463 64 D N 2.156 122.791 120.400 0.391 0.000 2.460 64 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 64 D C -0.415 175.962 176.300 0.128 0.000 1.079 64 D CA -0.149 53.962 54.000 0.186 0.000 0.864 64 D CB 0.886 41.759 40.800 0.123 0.000 1.048 64 D HN 0.549 nan 8.370 nan 0.000 0.523 65 T N 1.180 115.770 114.554 0.059 0.000 2.922 65 T HA 0.405 4.755 4.350 -0.000 0.000 0.285 65 T C -1.719 172.962 174.700 -0.030 0.000 1.005 65 T CA -1.648 60.441 62.100 -0.018 0.000 1.061 65 T CB 1.808 70.618 68.868 -0.096 0.000 1.007 65 T HN -0.033 nan 8.240 nan 0.000 0.502 66 P HA -0.130 nan 4.420 nan 0.000 0.216 66 P C 1.683 178.959 177.300 -0.040 0.000 1.154 66 P CA 1.743 64.824 63.100 -0.032 0.000 0.865 66 P CB -0.273 31.404 31.700 -0.039 0.000 0.789 67 A N -0.255 122.532 122.820 -0.055 0.000 1.902 67 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 67 A C 2.307 179.865 177.584 -0.044 0.000 1.181 67 A CA 2.164 54.170 52.037 -0.051 0.000 0.623 67 A CB -1.542 17.419 19.000 -0.065 0.000 0.818 67 A HN 0.220 nan 8.150 nan 0.000 0.443 68 A N -0.579 122.213 122.820 -0.046 0.000 2.016 68 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 68 A C 2.023 179.574 177.584 -0.054 0.000 1.162 68 A CA 1.368 53.378 52.037 -0.044 0.000 0.662 68 A CB -0.262 18.716 19.000 -0.035 0.000 0.812 68 A HN 0.516 nan 8.150 nan 0.000 0.450 69 K N 0.537 120.905 120.400 -0.053 0.000 2.296 69 K HA -0.060 4.260 4.320 -0.000 0.000 0.200 69 K C 2.112 178.689 176.600 -0.038 0.000 1.048 69 K CA 1.207 57.458 56.287 -0.060 0.000 0.966 69 K CB -0.064 32.410 32.500 -0.044 0.000 0.754 69 K HN 0.635 nan 8.250 nan 0.000 0.466 70 S N 0.680 116.362 115.700 -0.030 0.000 2.453 70 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 70 S C 2.020 176.609 174.600 -0.020 0.000 1.005 70 S CA 1.142 59.330 58.200 -0.020 0.000 0.949 70 S CB -0.119 63.069 63.200 -0.020 0.000 0.774 70 S HN 0.291 nan 8.310 nan 0.000 0.510 71 K N 0.545 120.928 120.400 -0.027 0.000 2.353 71 K HA 0.363 4.683 4.320 -0.000 0.000 0.195 71 K C 0.780 177.363 176.600 -0.028 0.000 1.031 71 K CA -0.069 56.203 56.287 -0.025 0.000 1.079 71 K CB -0.547 31.937 32.500 -0.026 0.000 0.857 71 K HN 0.593 nan 8.250 nan 0.000 0.535 72 Q N -0.327 119.450 119.800 -0.038 0.000 2.310 72 Q HA 0.212 4.552 4.340 -0.000 0.000 0.315 72 Q C 1.173 177.156 176.000 -0.028 0.000 1.081 72 Q CA 0.261 56.034 55.803 -0.050 0.000 0.981 72 Q CB 1.063 29.762 28.738 -0.065 0.000 1.184 72 Q HN 0.498 nan 8.270 nan 0.000 0.389 73 A N 3.056 125.858 122.820 -0.030 0.000 1.911 73 A HA 0.401 4.721 4.320 -0.000 0.000 0.212 73 A C 0.376 177.961 177.584 0.003 0.000 1.189 73 A CA 1.116 53.146 52.037 -0.011 0.000 0.639 73 A CB 0.276 19.269 19.000 -0.012 0.000 0.839 73 A HN 0.746 nan 8.150 nan 0.000 0.449 74 A N -2.620 120.198 122.820 -0.004 0.000 2.564 74 A HA 0.511 4.831 4.320 -0.000 0.000 0.288 74 A C -1.270 176.331 177.584 0.028 0.000 1.164 74 A CA -0.632 51.428 52.037 0.038 0.000 0.712 74 A CB -0.206 18.825 19.000 0.051 0.000 1.303 74 A HN 0.622 nan 8.150 nan 0.000 0.418 75 W N 0.853 122.121 121.300 -0.052 0.000 2.385 75 W HA 0.374 5.035 4.660 0.000 0.000 0.336 75 W C 1.280 177.738 176.519 -0.102 0.000 1.351 75 W CA 2.287 59.584 57.345 -0.080 0.000 1.295 75 W CB 0.177 29.567 29.460 -0.118 0.000 1.239 75 W HN 2.023 nan 8.180 nan 0.000 0.565 76 G N 3.017 111.004 108.800 -1.355 0.000 2.162 76 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.260 76 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.260 76 G C 1.072 175.617 174.900 -0.592 0.000 0.976 76 G CA 0.787 45.035 45.100 -1.419 0.000 0.655 76 G HN 1.203 nan 8.290 nan 0.000 0.533 77 S N -0.093 115.397 115.700 -0.351 0.000 2.607 77 S HA 0.223 4.693 4.470 -0.000 0.000 0.224 77 S C 2.081 176.595 174.600 -0.143 0.000 0.969 77 S CA 1.343 59.439 58.200 -0.174 0.000 0.927 77 S CB -0.035 63.107 63.200 -0.097 0.000 0.772 77 S HN 1.336 nan 8.310 nan 0.000 0.533 78 S N 0.333 115.911 115.700 -0.203 0.000 2.511 78 S HA 0.343 4.813 4.470 -0.000 0.000 0.214 78 S C 0.549 175.105 174.600 -0.073 0.000 0.997 78 S CA -0.511 57.613 58.200 -0.127 0.000 0.908 78 S CB -0.509 62.603 63.200 -0.148 0.000 0.803 78 S HN 0.533 nan 8.310 nan 0.000 0.504 79 M N 2.571 122.103 119.600 -0.114 0.000 2.248 79 M HA 0.199 4.679 4.480 -0.000 0.000 0.345 79 M C -0.088 176.338 176.300 0.209 0.000 1.243 79 M CA 0.268 55.578 55.300 0.016 0.000 1.090 79 M CB 0.483 32.968 32.600 -0.191 0.000 1.683 79 M HN 0.210 nan 8.290 nan 0.000 0.450 80 R N 6.547 127.222 120.500 0.292 0.000 2.561 80 R HA 0.562 4.902 4.340 -0.000 0.000 0.297 80 R C -2.667 173.656 176.300 0.038 0.000 0.969 80 R CA -1.666 54.532 56.100 0.164 0.000 0.879 80 R CB 1.811 32.172 30.300 0.101 0.000 1.178 80 R HN 0.356 nan 8.270 nan 0.000 0.445 81 P HA 0.088 nan 4.420 nan 0.000 0.281 81 P C 0.100 177.235 177.300 -0.275 0.000 1.286 81 P CA -0.202 62.369 63.100 -0.882 0.000 0.772 81 P CB 0.964 31.881 31.700 -1.306 0.000 0.862 82 I N 2.498 123.043 120.570 -0.042 0.000 2.731 82 I HA 0.117 4.287 4.170 -0.000 0.000 0.260 82 I C 0.438 176.702 176.117 0.245 0.000 1.138 82 I CA 0.950 62.347 61.300 0.161 0.000 1.461 82 I CB -0.482 37.712 38.000 0.325 0.000 1.128 82 I HN 0.335 nan 8.210 nan 0.000 0.438 83 Y N -0.449 119.922 120.300 0.118 0.000 2.521 83 Y HA 0.302 4.851 4.550 -0.000 0.000 0.326 83 Y C -1.046 174.961 175.900 0.178 0.000 1.176 83 Y CA -0.977 57.229 58.100 0.176 0.000 1.079 83 Y CB 1.334 39.980 38.460 0.311 0.000 1.341 83 Y HN -0.253 nan 8.280 nan 0.000 0.456 84 T N 6.725 121.205 114.554 -0.122 0.000 2.812 84 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 84 T C -1.276 173.472 174.700 0.080 0.000 0.990 84 T CA -0.449 61.607 62.100 -0.074 0.000 0.960 84 T CB 0.304 68.972 68.868 -0.333 0.000 0.948 84 T HN 0.426 nan 8.240 nan 0.000 0.438 85 F N -0.013 120.070 119.950 0.221 0.000 2.561 85 F HA 0.833 5.360 4.527 -0.000 0.000 0.321 85 F C 0.459 176.370 175.800 0.187 0.000 1.065 85 F CA -1.137 57.041 58.000 0.296 0.000 0.934 85 F CB 1.600 40.822 39.000 0.370 0.000 1.215 85 F HN 0.388 nan 8.300 nan 0.000 0.471 86 S N -0.637 115.260 115.700 0.327 0.000 2.728 86 S HA 0.167 4.637 4.470 -0.000 0.000 0.257 86 S C 0.164 174.908 174.600 0.240 0.000 1.060 86 S CA 0.351 58.664 58.200 0.189 0.000 1.126 86 S CB 0.335 63.585 63.200 0.083 0.000 1.099 86 S HN 0.997 nan 8.310 nan 0.000 0.617 87 T N -1.747 112.997 114.554 0.318 0.000 2.888 87 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 87 T C 1.052 175.936 174.700 0.306 0.000 1.063 87 T CA -0.596 61.663 62.100 0.265 0.000 1.010 87 T CB 1.192 70.179 68.868 0.199 0.000 1.214 87 T HN -0.226 nan 8.240 nan 0.000 0.533 88 V N 0.881 120.959 119.914 0.273 0.000 2.379 88 V HA -0.034 4.086 4.120 -0.000 0.000 0.245 88 V C 2.558 178.894 176.094 0.403 0.000 1.044 88 V CA 1.847 64.319 62.300 0.287 0.000 1.036 88 V CB -0.943 31.074 31.823 0.324 0.000 0.664 88 V HN 0.898 nan 8.190 nan 0.000 0.453 89 E N -0.029 120.376 120.200 0.342 0.000 2.158 89 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 89 E C 2.169 178.929 176.600 0.266 0.000 0.982 89 E CA 0.891 57.487 56.400 0.328 0.000 0.823 89 E CB -0.139 29.671 29.700 0.183 0.000 0.766 89 E HN 0.675 nan 8.360 nan 0.000 0.468 90 E N -0.431 119.908 120.200 0.232 0.000 2.208 90 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 90 E C 1.556 178.178 176.600 0.037 0.000 0.988 90 E CA 0.383 56.897 56.400 0.189 0.000 0.828 90 E CB -0.046 29.836 29.700 0.304 0.000 0.763 90 E HN 0.283 nan 8.360 nan 0.000 0.478 91 F N -0.111 119.734 119.950 -0.174 0.000 2.084 91 F HA -0.143 4.384 4.527 -0.000 0.000 0.296 91 F C 1.467 177.022 175.800 -0.409 0.000 1.111 91 F CA 1.661 59.234 58.000 -0.711 0.000 1.224 91 F CB -0.715 37.820 39.000 -0.776 0.000 0.991 91 F HN 0.051 nan 8.300 nan 0.000 0.471 92 W N 0.525 121.652 121.300 -0.288 0.000 2.350 92 W HA -0.156 4.504 4.660 -0.000 0.000 0.289 92 W C 2.834 179.232 176.519 -0.202 0.000 1.215 92 W CA 1.342 58.536 57.345 -0.251 0.000 1.236 92 W CB -0.776 28.704 29.460 0.033 0.000 1.130 92 W HN -0.022 nan 8.180 nan 0.000 0.541 93 S N 0.265 115.994 115.700 0.048 0.000 2.348 93 S HA -0.199 4.271 4.470 -0.000 0.000 0.221 93 S C 1.716 176.242 174.600 -0.123 0.000 1.033 93 S CA 1.520 59.715 58.200 -0.008 0.000 1.010 93 S CB -0.514 62.686 63.200 0.001 0.000 0.891 93 S HN 0.177 nan 8.310 nan 0.000 0.442 94 I N 0.397 120.812 120.570 -0.259 0.000 2.333 94 I HA -0.037 4.133 4.170 -0.000 0.000 0.246 94 I C 1.910 177.914 176.117 -0.189 0.000 1.106 94 I CA 1.073 62.188 61.300 -0.309 0.000 1.411 94 I CB -0.606 37.050 38.000 -0.573 0.000 1.082 94 I HN 0.363 nan 8.210 nan 0.000 0.420 95 Y N 1.544 121.594 120.300 -0.417 0.000 2.165 95 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 95 Y C 1.979 177.860 175.900 -0.031 0.000 1.155 95 Y CA 2.103 59.981 58.100 -0.370 0.000 1.164 95 Y CB -0.562 37.291 38.460 -1.010 0.000 0.978 95 Y HN 0.240 nan 8.280 nan 0.000 0.513 96 N N 0.428 119.053 118.700 -0.124 0.000 2.449 96 N HA -0.068 4.672 4.740 -0.000 0.000 0.191 96 N C 0.333 175.726 175.510 -0.196 0.000 1.161 96 N CA 0.456 53.435 53.050 -0.117 0.000 0.863 96 N CB -0.210 38.337 38.487 0.100 0.000 0.980 96 N HN 0.493 nan 8.380 nan 0.000 0.458 97 N N 0.234 118.815 118.700 -0.198 0.000 2.184 97 N HA 0.139 4.879 4.740 -0.000 0.000 0.206 97 N C 0.273 175.647 175.510 -0.226 0.000 1.151 97 N CA 0.008 52.941 53.050 -0.194 0.000 0.878 97 N CB 1.524 39.931 38.487 -0.134 0.000 1.014 97 N HN 0.343 nan 8.380 nan 0.000 0.512 98 I N -1.941 118.485 120.570 -0.240 0.000 2.910 98 I HA 0.436 4.606 4.170 -0.000 0.000 0.310 98 I C -0.399 175.578 176.117 -0.234 0.000 1.043 98 I CA -0.870 60.324 61.300 -0.176 0.000 1.053 98 I CB 1.096 39.098 38.000 0.003 0.000 1.242 98 I HN -0.181 nan 8.210 nan 0.000 0.452 99 H N 2.076 121.065 119.070 -0.135 0.000 3.004 99 H HA 0.231 4.787 4.556 -0.000 0.000 0.316 99 H C -0.648 174.801 175.328 0.202 0.000 1.014 99 H CA 0.664 56.645 56.048 -0.111 0.000 1.454 99 H CB 0.014 29.643 29.762 -0.222 0.000 1.472 99 H HN 0.483 nan 8.280 nan 0.000 0.571 100 H N 4.669 123.839 119.070 0.167 0.000 2.496 100 H HA 0.061 4.617 4.556 -0.000 0.000 0.342 100 H C -1.268 174.193 175.328 0.222 0.000 1.170 100 H CA -2.569 53.639 56.048 0.266 0.000 1.274 100 H CB 1.279 31.137 29.762 0.160 0.000 1.538 100 H HN 0.603 nan 8.280 nan 0.000 0.542 101 P HA -0.148 nan 4.420 nan 0.000 0.218 101 P C 1.488 178.858 177.300 0.117 0.000 1.148 101 P CA 1.361 64.546 63.100 0.141 0.000 0.822 101 P CB -0.158 31.526 31.700 -0.026 0.000 0.784 102 G N -0.120 108.763 108.800 0.138 0.000 2.625 102 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 102 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 102 G C 1.300 176.249 174.900 0.083 0.000 1.132 102 G CA 0.423 45.582 45.100 0.098 0.000 0.782 102 G HN 0.270 nan 8.290 nan 0.000 0.538 103 K N -0.287 120.175 120.400 0.102 0.000 2.536 103 K HA 0.328 4.648 4.320 -0.000 0.000 0.203 103 K C -0.214 176.429 176.600 0.071 0.000 1.063 103 K CA -0.202 56.139 56.287 0.090 0.000 1.063 103 K CB 0.852 33.414 32.500 0.102 0.000 0.843 103 K HN 0.209 nan 8.250 nan 0.000 0.521 104 L N 1.167 122.409 121.223 0.033 0.000 2.322 104 L HA 0.442 4.782 4.340 -0.000 0.000 0.279 104 L C 0.261 177.101 176.870 -0.050 0.000 1.036 104 L CA -0.792 54.014 54.840 -0.056 0.000 0.807 104 L CB 1.616 43.677 42.059 0.002 0.000 1.226 104 L HN 0.031 nan 8.230 nan 0.000 0.433 105 A N 2.718 125.482 122.820 -0.094 0.000 2.366 105 A HA 0.367 4.687 4.320 -0.000 0.000 0.249 105 A C -0.041 177.527 177.584 -0.026 0.000 1.084 105 A CA -0.405 51.597 52.037 -0.058 0.000 0.794 105 A CB 0.373 19.325 19.000 -0.079 0.000 1.034 105 A HN 0.429 nan 8.150 nan 0.000 0.491 106 V N 1.617 121.526 119.914 -0.009 0.000 2.557 106 V HA 0.393 4.513 4.120 -0.000 0.000 0.301 106 V C 1.562 177.662 176.094 0.010 0.000 1.026 106 V CA 1.932 64.238 62.300 0.010 0.000 1.137 106 V CB -0.028 31.804 31.823 0.016 0.000 0.917 106 V HN 1.886 nan 8.190 nan 0.000 0.484 107 G N 3.708 112.523 108.800 0.025 0.000 2.238 107 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.217 107 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.217 107 G C 0.436 175.360 174.900 0.040 0.000 0.996 107 G CA 0.052 45.173 45.100 0.036 0.000 0.632 107 G HN 1.482 nan 8.290 nan 0.000 0.503 108 A N 0.677 123.513 122.820 0.026 0.000 2.477 108 A HA 0.527 4.847 4.320 -0.000 0.000 0.246 108 A C -0.177 177.449 177.584 0.070 0.000 1.078 108 A CA 0.600 52.666 52.037 0.049 0.000 0.770 108 A CB 0.262 19.277 19.000 0.026 0.000 1.011 108 A HN 0.264 nan 8.150 nan 0.000 0.494 109 D N 1.158 121.620 120.400 0.104 0.000 2.362 109 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 109 D C -1.411 174.949 176.300 0.101 0.000 1.050 109 D CA 0.107 54.111 54.000 0.007 0.000 0.839 109 D CB 1.731 42.519 40.800 -0.021 0.000 1.283 109 D HN 0.303 nan 8.370 nan 0.000 0.477 110 F N 2.998 122.771 119.950 -0.296 0.000 2.499 110 F HA 0.398 4.925 4.527 -0.000 0.000 0.333 110 F C -1.691 173.982 175.800 -0.211 0.000 1.138 110 F CA -1.239 56.611 58.000 -0.251 0.000 0.945 110 F CB 0.482 39.337 39.000 -0.241 0.000 1.181 110 F HN 0.189 nan 8.300 nan 0.000 0.435 111 Y N 3.893 124.521 120.300 0.547 0.000 2.468 111 Y HA 0.550 5.099 4.550 -0.000 0.000 0.342 111 Y C -0.219 176.137 175.900 0.760 0.000 1.021 111 Y CA -0.931 57.461 58.100 0.485 0.000 1.079 111 Y CB 1.896 40.446 38.460 0.150 0.000 1.226 111 Y HN 0.659 nan 8.280 nan 0.000 0.460 112 C N 4.848 124.680 119.300 0.885 0.000 2.407 112 C HA 0.728 5.188 4.460 -0.000 0.000 0.328 112 C C -1.558 173.848 174.990 0.694 0.000 1.137 112 C CA -0.803 58.637 59.018 0.704 0.000 1.390 112 C CB -1.681 26.276 27.740 0.362 0.000 1.989 112 C HN 0.662 nan 8.230 nan 0.000 0.432 113 F N 3.467 123.686 119.950 0.449 0.000 2.563 113 F HA 0.528 5.055 4.527 -0.000 0.000 0.316 113 F C 0.499 176.441 175.800 0.235 0.000 1.076 113 F CA -0.760 57.442 58.000 0.338 0.000 0.921 113 F CB 1.546 40.637 39.000 0.150 0.000 1.209 113 F HN 0.410 nan 8.300 nan 0.000 0.462 114 K N 1.636 122.033 120.400 -0.005 0.000 2.561 114 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 114 K C 0.228 176.788 176.600 -0.067 0.000 0.975 114 K CA 0.232 56.245 56.287 -0.457 0.000 1.024 114 K CB 0.083 32.222 32.500 -0.602 0.000 0.883 114 K HN 0.659 nan 8.250 nan 0.000 0.496 115 H N 3.367 122.288 119.070 -0.249 0.000 3.094 115 H HA -0.112 4.444 4.556 -0.000 0.000 0.320 115 H C 0.219 175.525 175.328 -0.037 0.000 1.000 115 H CA 1.324 57.311 56.048 -0.102 0.000 1.413 115 H CB 0.303 29.967 29.762 -0.162 0.000 1.405 115 H HN 0.672 nan 8.280 nan 0.000 0.586 116 K N 2.252 122.489 120.400 -0.273 0.000 3.609 116 K HA -0.172 4.148 4.320 -0.000 0.000 0.277 116 K C -0.128 176.455 176.600 -0.028 0.000 1.196 116 K CA 1.125 57.263 56.287 -0.248 0.000 1.022 116 K CB -0.891 31.380 32.500 -0.381 0.000 1.292 116 K HN 0.573 nan 8.250 nan 0.000 0.484 117 I N 2.987 123.590 120.570 0.056 0.000 2.396 117 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 117 I C 0.558 176.706 176.117 0.053 0.000 1.056 117 I CA 0.094 61.463 61.300 0.114 0.000 1.365 117 I CB 0.673 38.812 38.000 0.233 0.000 1.407 117 I HN 0.055 nan 8.210 nan 0.000 0.509 118 E N 8.361 128.498 120.200 -0.106 0.000 2.289 118 E HA 0.203 4.553 4.350 -0.000 0.000 0.278 118 E C -2.179 173.990 176.600 -0.718 0.000 1.032 118 E CA -1.768 54.336 56.400 -0.493 0.000 0.854 118 E CB 0.669 30.169 29.700 -0.333 0.000 1.046 118 E HN 0.316 nan 8.360 nan 0.000 0.409 119 P HA 0.102 nan 4.420 nan 0.000 0.249 119 P C -1.184 175.610 177.300 -0.842 0.000 1.737 119 P CA 0.264 62.312 63.100 -1.753 0.000 1.128 119 P CB -0.020 30.065 31.700 -2.692 0.000 1.942 120 K N 0.957 121.264 120.400 -0.156 0.000 2.543 120 K HA 0.204 4.524 4.320 -0.000 0.000 0.255 120 K C 0.094 176.852 176.600 0.264 0.000 0.934 120 K CA -0.695 55.646 56.287 0.089 0.000 0.810 120 K CB 1.155 33.637 32.500 -0.030 0.000 1.315 120 K HN -0.050 nan 8.250 nan 0.000 0.433 121 W N 2.349 123.619 121.300 -0.051 0.000 2.304 121 W HA -0.205 4.455 4.660 0.000 0.000 0.315 121 W C 1.605 178.066 176.519 -0.097 0.000 1.233 121 W CA 1.506 58.675 57.345 -0.293 0.000 1.261 121 W CB -0.329 28.966 29.460 -0.275 0.000 1.150 121 W HN 0.673 nan 8.180 nan 0.000 0.494 122 E N 0.278 120.597 120.200 0.198 0.000 2.502 122 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 122 E C 0.268 176.921 176.600 0.088 0.000 1.062 122 E CA 0.282 56.756 56.400 0.124 0.000 0.867 122 E CB -0.783 28.976 29.700 0.100 0.000 0.888 122 E HN 0.233 nan 8.360 nan 0.000 0.510 123 D N 2.619 123.076 120.400 0.095 0.000 2.389 123 D HA 0.012 4.652 4.640 -0.000 0.000 0.247 123 D C -1.422 174.932 176.300 0.090 0.000 1.128 123 D CA -1.723 52.321 54.000 0.073 0.000 0.884 123 D CB 1.854 42.697 40.800 0.072 0.000 1.194 123 D HN -0.130 nan 8.370 nan 0.000 0.441 124 P HA -0.051 nan 4.420 nan 0.000 0.226 124 P C 1.333 178.674 177.300 0.068 0.000 1.153 124 P CA 0.416 63.551 63.100 0.058 0.000 0.777 124 P CB 0.388 32.110 31.700 0.037 0.000 0.794 125 I N -1.174 119.446 120.570 0.084 0.000 3.030 125 I HA -0.050 4.120 4.170 -0.000 0.000 0.270 125 I C 2.271 178.469 176.117 0.135 0.000 1.211 125 I CA 0.972 62.325 61.300 0.088 0.000 1.479 125 I CB -0.922 37.125 38.000 0.079 0.000 1.105 125 I HN -0.031 nan 8.210 nan 0.000 0.447 126 C N -0.035 119.380 119.300 0.191 0.000 2.634 126 C HA 0.277 4.737 4.460 -0.000 0.000 0.268 126 C C 2.932 178.075 174.990 0.254 0.000 1.322 126 C CA 0.308 59.505 59.018 0.299 0.000 1.737 126 C CB -1.057 26.937 27.740 0.424 0.000 1.976 126 C HN 0.524 nan 8.230 nan 0.000 0.547 127 A N 2.537 125.448 122.820 0.152 0.000 1.978 127 A HA -0.189 4.130 4.320 -0.000 0.000 0.220 127 A C 1.753 179.370 177.584 0.055 0.000 1.170 127 A CA 2.208 54.309 52.037 0.106 0.000 0.636 127 A CB -0.439 18.603 19.000 0.070 0.000 0.810 127 A HN 0.732 nan 8.150 nan 0.000 0.448 128 N N -0.492 118.220 118.700 0.021 0.000 2.238 128 N HA 0.243 4.983 4.740 -0.000 0.000 0.222 128 N C 0.518 175.928 175.510 -0.166 0.000 1.133 128 N CA 0.677 53.692 53.050 -0.059 0.000 0.854 128 N CB -0.143 38.323 38.487 -0.036 0.000 1.041 128 N HN 0.263 nan 8.380 nan 0.000 0.510 129 G N -1.251 107.453 108.800 -0.159 0.000 2.857 129 G HA2 0.739 4.699 3.960 -0.000 0.000 0.217 129 G HA3 0.739 4.699 3.960 -0.000 0.000 0.217 129 G C -0.356 174.050 174.900 -0.824 0.000 1.357 129 G CA -0.268 44.641 45.100 -0.318 0.000 1.033 129 G HN 0.418 nan 8.290 nan 0.000 0.571 130 G N -1.470 106.715 108.800 -1.025 0.000 2.650 130 G HA2 0.627 4.587 3.960 -0.000 0.000 0.310 130 G HA3 0.627 4.587 3.960 -0.000 0.000 0.310 130 G C -1.665 172.408 174.900 -1.378 0.000 1.270 130 G CA -0.370 43.720 45.100 -1.683 0.000 0.810 130 G HN 0.959 nan 8.290 nan 0.000 0.493 131 K N -1.105 118.394 120.400 -1.500 0.000 2.543 131 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 131 K C -1.920 174.382 176.600 -0.496 0.000 0.934 131 K CA -0.917 54.973 56.287 -0.662 0.000 0.810 131 K CB 1.856 34.138 32.500 -0.365 0.000 1.315 131 K HN 0.479 nan 8.250 nan 0.000 0.433 132 W N 1.824 123.185 121.300 0.102 0.000 2.316 132 W HA 0.382 5.042 4.660 -0.000 0.000 0.321 132 W C -0.337 176.417 176.519 0.392 0.000 1.203 132 W CA -0.204 57.333 57.345 0.320 0.000 1.214 132 W CB 2.177 31.919 29.460 0.470 0.000 1.169 132 W HN 0.418 nan 8.180 nan 0.000 0.561 133 T N 2.477 117.408 114.554 0.627 0.000 2.879 133 T HA 0.649 4.998 4.350 -0.000 0.000 0.290 133 T C -0.631 174.211 174.700 0.236 0.000 0.993 133 T CA -0.598 61.775 62.100 0.455 0.000 0.975 133 T CB 1.242 70.281 68.868 0.284 0.000 0.981 133 T HN 0.469 nan 8.240 nan 0.000 0.439 134 A N 3.744 126.616 122.820 0.087 0.000 2.337 134 A HA 0.810 5.130 4.320 -0.000 0.000 0.329 134 A C -0.351 177.205 177.584 -0.048 0.000 1.146 134 A CA -0.885 50.910 52.037 -0.402 0.000 0.800 134 A CB 0.731 19.143 19.000 -0.980 0.000 1.220 134 A HN 0.737 nan 8.150 nan 0.000 0.472 135 N N 0.546 119.219 118.700 -0.044 0.000 2.362 135 N HA 0.583 5.323 4.740 -0.000 0.000 0.298 135 N C -1.768 173.607 175.510 -0.225 0.000 1.048 135 N CA 0.102 53.168 53.050 0.027 0.000 0.858 135 N CB 1.530 40.070 38.487 0.088 0.000 1.218 135 N HN 0.590 nan 8.380 nan 0.000 0.488 136 Y N 0.178 120.576 120.300 0.163 0.000 2.512 136 Y HA 0.410 4.960 4.550 0.000 0.000 0.348 136 Y C -2.108 173.848 175.900 0.094 0.000 0.990 136 Y CA -1.917 56.264 58.100 0.135 0.000 1.033 136 Y CB 1.919 40.455 38.460 0.126 0.000 1.259 136 Y HN 0.377 nan 8.280 nan 0.000 0.461 137 P HA 0.073 nan 4.420 nan 0.000 0.271 137 P C -0.972 176.420 177.300 0.153 0.000 1.218 137 P CA -0.576 62.616 63.100 0.155 0.000 0.780 137 P CB 0.600 32.374 31.700 0.122 0.000 0.901 138 K N 2.046 122.511 120.400 0.109 0.000 2.513 138 K HA 0.106 4.426 4.320 -0.000 0.000 0.275 138 K C 1.328 177.979 176.600 0.084 0.000 1.025 138 K CA 1.840 58.180 56.287 0.088 0.000 1.125 138 K CB -1.047 31.492 32.500 0.066 0.000 0.843 138 K HN 0.745 nan 8.250 nan 0.000 0.486 139 G N 3.518 112.365 108.800 0.078 0.000 2.162 139 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 139 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 139 G C 0.274 175.216 174.900 0.070 0.000 0.976 139 G CA 0.517 45.658 45.100 0.069 0.000 0.655 139 G HN 0.581 nan 8.290 nan 0.000 0.533 140 K N 0.391 120.843 120.400 0.086 0.000 2.537 140 K HA 0.324 4.644 4.320 -0.000 0.000 0.206 140 K C 1.595 178.194 176.600 -0.003 0.000 1.041 140 K CA 0.704 57.043 56.287 0.086 0.000 1.090 140 K CB 0.876 33.468 32.500 0.154 0.000 0.833 140 K HN 0.636 nan 8.250 nan 0.000 0.493 141 S N -1.004 114.651 115.700 -0.075 0.000 2.540 141 S HA 0.054 4.524 4.470 -0.000 0.000 0.222 141 S C 0.887 175.395 174.600 -0.155 0.000 1.008 141 S CA -0.079 57.928 58.200 -0.322 0.000 0.939 141 S CB 0.290 63.369 63.200 -0.202 0.000 0.865 141 S HN -0.048 nan 8.310 nan 0.000 0.499 142 D N 2.828 123.217 120.400 -0.018 0.000 2.104 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 142 D C 1.730 178.046 176.300 0.026 0.000 0.994 142 D CA 1.872 55.929 54.000 0.094 0.000 0.830 142 D CB -0.665 40.218 40.800 0.138 0.000 0.959 142 D HN 0.434 nan 8.370 nan 0.000 0.452 143 T N -0.442 114.044 114.554 -0.113 0.000 2.904 143 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 143 T C 2.075 176.467 174.700 -0.513 0.000 1.059 143 T CA 0.925 62.829 62.100 -0.327 0.000 1.137 143 T CB -0.061 68.627 68.868 -0.299 0.000 0.879 143 T HN 0.006 nan 8.240 nan 0.000 0.467 144 S N 0.121 115.646 115.700 -0.291 0.000 2.406 144 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 144 S C 1.560 176.199 174.600 0.066 0.000 1.020 144 S CA 0.340 58.449 58.200 -0.151 0.000 0.965 144 S CB -0.285 62.714 63.200 -0.334 0.000 0.798 144 S HN 0.648 nan 8.310 nan 0.000 0.488 145 W N 2.001 123.203 121.300 -0.164 0.000 2.355 145 W HA -0.201 4.459 4.660 -0.000 0.000 0.309 145 W C 1.898 178.366 176.519 -0.086 0.000 1.206 145 W CA 0.833 58.137 57.345 -0.068 0.000 1.284 145 W CB -0.310 29.105 29.460 -0.075 0.000 1.145 145 W HN 0.304 nan 8.180 nan 0.000 0.502 146 L N 0.850 121.919 121.223 -0.256 0.000 2.012 146 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 146 L C 2.304 179.042 176.870 -0.220 0.000 1.073 146 L CA 2.031 56.614 54.840 -0.427 0.000 0.748 146 L CB -1.598 40.294 42.059 -0.277 0.000 0.891 146 L HN 0.010 nan 8.230 nan 0.000 0.431 147 Y N -0.369 119.843 120.300 -0.146 0.000 2.373 147 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 147 Y C 2.654 178.481 175.900 -0.122 0.000 1.129 147 Y CA 1.126 59.152 58.100 -0.123 0.000 1.226 147 Y CB -1.676 36.779 38.460 -0.007 0.000 1.000 147 Y HN 0.221 nan 8.280 nan 0.000 0.549 148 T N 0.681 115.315 114.554 0.133 0.000 2.737 148 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 148 T C 2.232 176.819 174.700 -0.189 0.000 1.038 148 T CA 1.215 63.423 62.100 0.179 0.000 1.144 148 T CB -0.548 68.524 68.868 0.339 0.000 0.866 148 T HN 0.193 nan 8.240 nan 0.000 0.434 149 L N 0.551 121.484 121.223 -0.483 0.000 2.012 149 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 149 L C 2.531 178.967 176.870 -0.723 0.000 1.073 149 L CA 1.287 55.706 54.840 -0.701 0.000 0.748 149 L CB -0.685 40.862 42.059 -0.854 0.000 0.891 149 L HN 0.242 nan 8.230 nan 0.000 0.431 150 L N -0.475 120.371 121.223 -0.629 0.000 2.201 150 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 150 L C 2.798 179.359 176.870 -0.515 0.000 1.105 150 L CA 0.892 55.358 54.840 -0.623 0.000 0.775 150 L CB -0.654 41.154 42.059 -0.419 0.000 0.913 150 L HN 0.265 nan 8.230 nan 0.000 0.440 151 A N -0.339 122.208 122.820 -0.456 0.000 1.897 151 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 151 A C 2.311 179.745 177.584 -0.249 0.000 1.181 151 A CA 1.109 52.824 52.037 -0.538 0.000 0.620 151 A CB -0.268 18.343 19.000 -0.649 0.000 0.821 151 A HN 0.243 nan 8.150 nan 0.000 0.443 152 M N -0.135 119.355 119.600 -0.183 0.000 2.059 152 M HA -0.101 4.379 4.480 -0.000 0.000 0.259 152 M C 2.297 178.333 176.300 -0.440 0.000 1.072 152 M CA 2.160 57.326 55.300 -0.224 0.000 1.117 152 M CB -0.653 31.636 32.600 -0.519 0.000 1.320 152 M HN 0.659 nan 8.290 nan 0.000 0.408 153 I N -2.338 117.742 120.570 -0.817 0.000 2.614 153 I HA 0.007 4.177 4.170 -0.000 0.000 0.258 153 I C 1.890 177.854 176.117 -0.255 0.000 1.189 153 I CA 1.503 62.365 61.300 -0.731 0.000 1.462 153 I CB -0.964 36.486 38.000 -0.917 0.000 1.092 153 I HN 0.209 nan 8.210 nan 0.000 0.442 154 G N 0.404 109.035 108.800 -0.282 0.000 2.920 154 G HA2 0.006 3.966 3.960 -0.000 0.000 0.208 154 G HA3 0.006 3.966 3.960 -0.000 0.000 0.208 154 G C 0.470 175.319 174.900 -0.084 0.000 1.159 154 G CA -0.047 44.945 45.100 -0.180 0.000 0.784 154 G HN 0.503 nan 8.290 nan 0.000 0.535 155 E N -0.312 119.881 120.200 -0.011 0.000 2.297 155 E HA -0.231 4.119 4.350 -0.000 0.000 0.228 155 E C 0.998 177.625 176.600 0.046 0.000 1.213 155 E CA 0.724 57.178 56.400 0.089 0.000 0.712 155 E CB -1.800 27.958 29.700 0.095 0.000 1.202 155 E HN 0.693 nan 8.360 nan 0.000 0.376 156 Q N -1.233 118.538 119.800 -0.047 0.000 2.432 156 Q HA 0.060 4.400 4.340 -0.000 0.000 0.205 156 Q C 0.375 176.374 176.000 -0.002 0.000 0.945 156 Q CA 0.406 56.130 55.803 -0.132 0.000 0.924 156 Q CB 0.198 28.651 28.738 -0.474 0.000 1.016 156 Q HN 0.226 nan 8.270 nan 0.000 0.503 157 F N 1.211 121.263 119.950 0.170 0.000 2.427 157 F HA 0.021 4.548 4.527 -0.000 0.000 0.352 157 F C 1.082 176.945 175.800 0.106 0.000 1.100 157 F CA -0.487 57.630 58.000 0.196 0.000 1.191 157 F CB 0.788 39.893 39.000 0.174 0.000 1.128 157 F HN -0.103 nan 8.300 nan 0.000 0.533 158 D N 0.179 120.719 120.400 0.233 0.000 2.133 158 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 158 D C 1.203 177.479 176.300 -0.040 0.000 0.997 158 D CA 1.740 55.777 54.000 0.061 0.000 0.840 158 D CB -0.128 40.694 40.800 0.036 0.000 0.947 158 D HN 0.517 nan 8.370 nan 0.000 0.452 159 H N -0.812 118.345 119.070 0.145 0.000 2.524 159 H HA 0.320 4.875 4.556 -0.000 0.000 0.297 159 H C 1.535 176.920 175.328 0.096 0.000 1.115 159 H CA -0.020 56.084 56.048 0.092 0.000 1.027 159 H CB 0.301 30.097 29.762 0.057 0.000 1.591 159 H HN 0.074 nan 8.280 nan 0.000 0.543 160 G N 0.460 109.385 108.800 0.209 0.000 2.535 160 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 160 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 160 G C 1.383 176.351 174.900 0.113 0.000 1.122 160 G CA 0.544 45.761 45.100 0.195 0.000 0.769 160 G HN 0.337 nan 8.290 nan 0.000 0.549 161 D N 0.440 120.894 120.400 0.090 0.000 2.264 161 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 161 D C 2.212 178.535 176.300 0.038 0.000 0.966 161 D CA 0.698 54.729 54.000 0.051 0.000 0.864 161 D CB 0.052 40.877 40.800 0.042 0.000 0.933 161 D HN 0.253 nan 8.370 nan 0.000 0.499 162 E N -0.111 120.120 120.200 0.051 0.000 2.358 162 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 162 E C 0.685 177.294 176.600 0.015 0.000 1.010 162 E CA 0.045 56.463 56.400 0.030 0.000 0.856 162 E CB 0.314 30.030 29.700 0.027 0.000 0.795 162 E HN 0.457 nan 8.360 nan 0.000 0.504 163 I N 1.077 121.646 120.570 -0.001 0.000 2.517 163 I HA -0.092 4.078 4.170 -0.000 0.000 0.285 163 I C 1.058 177.157 176.117 -0.031 0.000 1.106 163 I CA -0.394 60.885 61.300 -0.035 0.000 1.402 163 I CB 0.775 38.738 38.000 -0.061 0.000 1.399 163 I HN 0.027 nan 8.210 nan 0.000 0.535 164 C N 4.553 123.816 119.300 -0.062 0.000 2.513 164 C HA 0.451 4.911 4.460 -0.000 0.000 0.292 164 C C 1.064 175.748 174.990 -0.511 0.000 1.359 164 C CA 0.480 59.414 59.018 -0.140 0.000 1.778 164 C CB -0.370 27.408 27.740 0.063 0.000 2.180 164 C HN 0.997 nan 8.230 nan 0.000 0.509 165 G N -0.826 107.578 108.800 -0.659 0.000 2.336 165 G HA2 0.544 4.504 3.960 -0.000 0.000 0.300 165 G HA3 0.544 4.504 3.960 -0.000 0.000 0.300 165 G C -1.947 172.597 174.900 -0.595 0.000 1.375 165 G CA 0.186 44.697 45.100 -0.982 0.000 0.885 165 G HN 0.648 nan 8.290 nan 0.000 0.599 166 A N -1.464 121.257 122.820 -0.164 0.000 2.527 166 A HA 1.022 5.342 4.320 -0.000 0.000 0.293 166 A C -1.088 176.774 177.584 0.462 0.000 1.117 166 A CA -0.323 51.819 52.037 0.175 0.000 0.723 166 A CB 2.072 21.179 19.000 0.178 0.000 1.313 166 A HN 2.230 nan 8.150 nan 0.000 0.411 167 V N 0.387 120.505 119.914 0.340 0.000 2.971 167 V HA 0.729 4.849 4.120 -0.000 0.000 0.309 167 V C -1.451 174.521 176.094 -0.203 0.000 1.130 167 V CA -0.506 61.776 62.300 -0.030 0.000 0.964 167 V CB 1.937 33.536 31.823 -0.374 0.000 1.029 167 V HN 1.488 nan 8.190 nan 0.000 0.427 168 V N 5.972 125.499 119.914 -0.646 0.000 2.448 168 V HA 0.639 4.759 4.120 -0.000 0.000 0.295 168 V C -0.432 175.481 176.094 -0.302 0.000 1.025 168 V CA -0.415 61.546 62.300 -0.565 0.000 0.859 168 V CB 1.909 33.076 31.823 -1.094 0.000 0.988 168 V HN 1.044 nan 8.190 nan 0.000 0.431 169 N N 4.771 123.400 118.700 -0.119 0.000 2.444 169 N HA 0.546 5.286 4.740 -0.000 0.000 0.262 169 N C -1.084 174.430 175.510 0.007 0.000 0.974 169 N CA -0.544 52.489 53.050 -0.028 0.000 0.933 169 N CB 2.087 40.604 38.487 0.049 0.000 1.137 169 N HN 0.494 nan 8.380 nan 0.000 0.498 170 V N 3.469 123.390 119.914 0.012 0.000 2.364 170 V HA 0.426 4.545 4.120 -0.000 0.000 0.272 170 V C 0.353 176.472 176.094 0.042 0.000 1.036 170 V CA -0.359 61.957 62.300 0.028 0.000 0.880 170 V CB 0.292 32.128 31.823 0.022 0.000 0.991 170 V HN 0.650 nan 8.190 nan 0.000 0.460 171 R N 2.942 123.474 120.500 0.052 0.000 3.076 171 R HA 0.565 4.905 4.340 -0.000 0.000 0.239 171 R C 1.408 177.738 176.300 0.049 0.000 1.392 171 R CA -0.200 55.932 56.100 0.054 0.000 1.044 171 R CB 0.617 30.956 30.300 0.066 0.000 1.389 171 R HN 0.604 nan 8.270 nan 0.000 0.498 172 G N 0.356 109.184 108.800 0.047 0.000 2.394 172 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 172 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 172 G C 1.060 175.986 174.900 0.043 0.000 1.176 172 G CA 0.372 45.496 45.100 0.040 0.000 0.786 172 G HN 0.299 nan 8.290 nan 0.000 0.533 173 R N -0.294 120.235 120.500 0.048 0.000 2.254 173 R HA 0.550 4.890 4.340 -0.000 0.000 0.193 173 R C 0.574 176.910 176.300 0.061 0.000 0.929 173 R CA 0.642 56.772 56.100 0.049 0.000 1.038 173 R CB 0.529 30.857 30.300 0.046 0.000 1.009 173 R HN 0.370 nan 8.270 nan 0.000 0.512 174 A N 0.952 123.815 122.820 0.071 0.000 2.536 174 A HA 0.507 4.827 4.320 -0.000 0.000 0.293 174 A C -1.668 175.977 177.584 0.102 0.000 1.119 174 A CA -0.813 51.279 52.037 0.092 0.000 0.654 174 A CB 1.306 20.364 19.000 0.095 0.000 1.291 174 A HN 0.056 nan 8.150 nan 0.000 0.439 175 E N 0.393 120.676 120.200 0.139 0.000 2.266 175 E HA 0.528 4.878 4.350 -0.000 0.000 0.268 175 E C -1.376 175.343 176.600 0.198 0.000 0.879 175 E CA -0.813 55.671 56.400 0.140 0.000 0.762 175 E CB 2.416 32.189 29.700 0.121 0.000 1.199 175 E HN 0.469 nan 8.360 nan 0.000 0.422 176 K N 2.195 122.693 120.400 0.163 0.000 2.259 176 K HA 0.594 4.914 4.320 -0.000 0.000 0.252 176 K C -0.653 176.075 176.600 0.213 0.000 0.936 176 K CA -0.640 55.772 56.287 0.208 0.000 0.810 176 K CB 1.805 34.413 32.500 0.181 0.000 1.143 176 K HN 0.377 nan 8.250 nan 0.000 0.427 177 I N 1.279 122.051 120.570 0.338 0.000 2.465 177 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 177 I C -0.580 175.898 176.117 0.601 0.000 1.014 177 I CA -0.612 60.949 61.300 0.434 0.000 1.093 177 I CB 2.125 40.491 38.000 0.611 0.000 1.267 177 I HN 0.458 nan 8.210 nan 0.000 0.431 178 S N 6.276 122.280 115.700 0.507 0.000 2.521 178 S HA 0.631 5.101 4.470 -0.000 0.000 0.295 178 S C -0.416 174.386 174.600 0.338 0.000 1.098 178 S CA -0.599 57.904 58.200 0.505 0.000 0.999 178 S CB 1.922 65.443 63.200 0.535 0.000 1.034 178 S HN 0.361 nan 8.310 nan 0.000 0.483 179 I N 2.347 122.955 120.570 0.063 0.000 2.336 179 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 179 I C -1.094 175.197 176.117 0.290 0.000 0.991 179 I CA -0.443 60.824 61.300 -0.055 0.000 1.227 179 I CB 0.948 38.602 38.000 -0.576 0.000 1.366 179 I HN 0.554 nan 8.210 nan 0.000 0.466 180 W N 5.528 126.809 121.300 -0.031 0.000 2.391 180 W HA 0.426 5.086 4.660 0.000 0.000 0.311 180 W C 0.519 177.028 176.519 -0.016 0.000 1.087 180 W CA -0.595 56.791 57.345 0.068 0.000 1.209 180 W CB 1.542 31.148 29.460 0.243 0.000 1.273 180 W HN 0.411 nan 8.180 nan 0.000 0.482 181 T N -0.745 113.920 114.554 0.185 0.000 2.927 181 T HA 0.470 4.820 4.350 -0.000 0.000 0.286 181 T C 0.605 175.350 174.700 0.076 0.000 1.040 181 T CA -0.779 61.390 62.100 0.115 0.000 1.010 181 T CB 2.763 71.713 68.868 0.138 0.000 1.177 181 T HN 0.413 nan 8.240 nan 0.000 0.546 182 K N -0.345 120.080 120.400 0.043 0.000 2.172 182 K HA 0.194 4.514 4.320 -0.000 0.000 0.203 182 K C 0.150 176.729 176.600 -0.034 0.000 1.040 182 K CA 0.078 56.381 56.287 0.026 0.000 0.974 182 K CB 0.234 32.752 32.500 0.029 0.000 0.857 182 K HN 0.471 nan 8.250 nan 0.000 0.464 183 N N 1.138 119.804 118.700 -0.056 0.000 2.936 183 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 183 N C -0.116 175.298 175.510 -0.160 0.000 1.149 183 N CA -0.006 52.991 53.050 -0.087 0.000 0.914 183 N CB 1.620 40.077 38.487 -0.049 0.000 1.179 183 N HN 0.170 nan 8.380 nan 0.000 0.502 184 A N 0.823 123.478 122.820 -0.276 0.000 2.019 184 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 184 A C 2.024 179.416 177.584 -0.321 0.000 1.164 184 A CA 1.785 53.506 52.037 -0.527 0.000 0.644 184 A CB -0.143 18.122 19.000 -1.225 0.000 0.805 184 A HN 0.521 nan 8.150 nan 0.000 0.449 185 S N -0.543 115.088 115.700 -0.116 0.000 2.527 185 S HA -0.000 4.470 4.470 -0.000 0.000 0.222 185 S C 0.822 175.464 174.600 0.070 0.000 0.985 185 S CA 0.369 58.639 58.200 0.118 0.000 0.921 185 S CB -0.398 62.860 63.200 0.097 0.000 0.772 185 S HN 0.426 nan 8.310 nan 0.000 0.529 186 N N 2.785 121.462 118.700 -0.038 0.000 2.895 186 N HA 0.119 4.859 4.740 -0.000 0.000 0.277 186 N C 0.783 176.177 175.510 -0.193 0.000 1.185 186 N CA -0.063 52.933 53.050 -0.091 0.000 1.106 186 N CB 0.111 38.541 38.487 -0.096 0.000 1.422 186 N HN 0.608 nan 8.380 nan 0.000 0.521 187 E N 2.037 122.116 120.200 -0.201 0.000 2.130 187 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 187 E C 1.301 177.609 176.600 -0.486 0.000 0.998 187 E CA 1.293 57.360 56.400 -0.555 0.000 0.806 187 E CB 0.133 29.542 29.700 -0.484 0.000 0.738 187 E HN 0.632 nan 8.360 nan 0.000 0.459 188 A N 0.855 123.493 122.820 -0.304 0.000 1.969 188 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 188 A C 2.308 179.659 177.584 -0.389 0.000 1.169 188 A CA 1.581 53.458 52.037 -0.267 0.000 0.635 188 A CB -0.519 18.380 19.000 -0.170 0.000 0.810 188 A HN 0.412 nan 8.150 nan 0.000 0.445 189 A N -1.091 121.452 122.820 -0.461 0.000 1.872 189 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 189 A C 2.130 179.505 177.584 -0.348 0.000 1.187 189 A CA 1.476 53.109 52.037 -0.673 0.000 0.614 189 A CB -0.401 18.365 19.000 -0.389 0.000 0.826 189 A HN 0.446 nan 8.150 nan 0.000 0.442 190 Q N -0.198 119.443 119.800 -0.265 0.000 2.079 190 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 190 Q C 2.312 178.483 176.000 0.285 0.000 0.974 190 Q CA 1.487 57.247 55.803 -0.072 0.000 0.840 190 Q CB -0.860 27.542 28.738 -0.561 0.000 0.898 190 Q HN 0.454 nan 8.270 nan 0.000 0.430 191 V N 0.816 120.737 119.914 0.012 0.000 2.343 191 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 191 V C 2.527 178.574 176.094 -0.078 0.000 1.051 191 V CA 1.848 64.170 62.300 0.036 0.000 1.036 191 V CB -0.634 31.128 31.823 -0.103 0.000 0.654 191 V HN 0.348 nan 8.190 nan 0.000 0.451 192 S N -0.282 115.360 115.700 -0.096 0.000 2.353 192 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 192 S C 1.935 176.542 174.600 0.012 0.000 1.035 192 S CA 1.922 60.103 58.200 -0.031 0.000 1.025 192 S CB -0.344 62.880 63.200 0.039 0.000 0.902 192 S HN 0.497 nan 8.310 nan 0.000 0.440 193 I N 1.139 121.731 120.570 0.036 0.000 2.127 193 I HA -0.141 4.029 4.170 -0.000 0.000 0.241 193 I C 2.726 178.786 176.117 -0.094 0.000 1.075 193 I CA 1.346 62.695 61.300 0.082 0.000 1.334 193 I CB -0.977 37.039 38.000 0.027 0.000 1.040 193 I HN 0.472 nan 8.210 nan 0.000 0.405 194 G N 0.543 108.992 108.800 -0.584 0.000 2.422 194 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 194 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 194 G C 1.756 176.364 174.900 -0.486 0.000 1.146 194 G CA 0.530 44.915 45.100 -1.193 0.000 0.769 194 G HN 0.312 nan 8.290 nan 0.000 0.547 195 K N -0.396 119.804 120.400 -0.332 0.000 2.097 195 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 195 K C 2.515 179.027 176.600 -0.148 0.000 1.050 195 K CA 1.117 57.292 56.287 -0.186 0.000 0.938 195 K CB -0.064 32.357 32.500 -0.131 0.000 0.718 195 K HN 0.351 nan 8.250 nan 0.000 0.442 196 Q N -0.779 118.952 119.800 -0.114 0.000 2.331 196 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 196 Q C 1.563 177.376 176.000 -0.311 0.000 0.944 196 Q CA 0.683 56.311 55.803 -0.292 0.000 0.892 196 Q CB 0.081 28.693 28.738 -0.210 0.000 0.983 196 Q HN 0.363 nan 8.270 nan 0.000 0.482 197 W N 1.325 122.584 121.300 -0.068 0.000 2.443 197 W HA -0.010 4.650 4.660 -0.000 0.000 0.296 197 W C 1.418 177.984 176.519 0.077 0.000 1.202 197 W CA 1.065 58.517 57.345 0.180 0.000 1.312 197 W CB -0.003 29.590 29.460 0.222 0.000 1.120 197 W HN -0.045 nan 8.180 nan 0.000 0.536 198 K N 0.104 120.477 120.400 -0.045 0.000 2.032 198 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 198 K C 2.041 178.619 176.600 -0.037 0.000 1.048 198 K CA 1.999 58.235 56.287 -0.085 0.000 0.927 198 K CB -0.616 31.858 32.500 -0.044 0.000 0.712 198 K HN 0.246 nan 8.250 nan 0.000 0.441 199 E N 0.355 120.493 120.200 -0.104 0.000 2.085 199 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 199 E C 1.700 178.291 176.600 -0.016 0.000 0.994 199 E CA 1.196 57.522 56.400 -0.122 0.000 0.801 199 E CB -0.035 29.509 29.700 -0.260 0.000 0.743 199 E HN 0.192 nan 8.360 nan 0.000 0.453 200 F N 0.535 120.503 119.950 0.029 0.000 2.407 200 F HA 0.014 4.542 4.527 0.000 0.000 0.299 200 F C 2.086 177.941 175.800 0.091 0.000 1.097 200 F CA 0.693 58.711 58.000 0.030 0.000 1.422 200 F CB -0.101 38.939 39.000 0.067 0.000 1.067 200 F HN 0.069 nan 8.300 nan 0.000 0.539 201 L N -1.310 120.059 121.223 0.244 0.000 2.515 201 L HA 0.067 4.407 4.340 -0.000 0.000 0.223 201 L C 0.362 177.358 176.870 0.211 0.000 1.079 201 L CA 0.296 55.265 54.840 0.215 0.000 0.857 201 L CB -0.052 42.022 42.059 0.024 0.000 1.050 201 L HN -0.026 nan 8.230 nan 0.000 0.476 202 D N -0.633 119.854 120.400 0.146 0.000 2.800 202 D HA -0.290 4.350 4.640 -0.000 0.000 0.232 202 D C -0.226 176.142 176.300 0.113 0.000 1.137 202 D CA 0.456 54.520 54.000 0.107 0.000 0.718 202 D CB -1.248 39.619 40.800 0.111 0.000 1.084 202 D HN 0.231 nan 8.370 nan 0.000 0.432 203 Y N 0.834 121.110 120.300 -0.039 0.000 2.436 203 Y HA 0.357 4.907 4.550 -0.000 0.000 0.336 203 Y C 0.744 176.594 175.900 -0.083 0.000 1.049 203 Y CA 0.047 58.092 58.100 -0.091 0.000 1.294 203 Y CB 0.479 38.820 38.460 -0.199 0.000 1.179 203 Y HN -0.002 nan 8.280 nan 0.000 0.520 204 N N 5.638 124.138 118.700 -0.332 0.000 2.541 204 N HA 0.144 4.884 4.740 -0.000 0.000 0.297 204 N C -1.163 174.174 175.510 -0.287 0.000 1.503 204 N CA -0.045 52.880 53.050 -0.209 0.000 0.919 204 N CB 0.507 38.913 38.487 -0.135 0.000 1.305 204 N HN 0.754 nan 8.380 nan 0.000 0.501 205 E N -0.641 119.320 120.200 -0.400 0.000 2.392 205 E HA 0.381 4.731 4.350 -0.000 0.000 0.269 205 E C -0.608 176.022 176.600 0.049 0.000 0.924 205 E CA -0.724 55.531 56.400 -0.241 0.000 0.784 205 E CB 1.339 30.776 29.700 -0.438 0.000 1.292 205 E HN -0.055 nan 8.360 nan 0.000 0.447 206 T N 1.810 116.415 114.554 0.086 0.000 2.930 206 T HA 0.341 4.691 4.350 -0.000 0.000 0.306 206 T C 0.125 174.982 174.700 0.261 0.000 1.045 206 T CA 0.039 62.233 62.100 0.157 0.000 1.134 206 T CB 0.030 68.972 68.868 0.122 0.000 0.961 206 T HN 0.445 nan 8.240 nan 0.000 0.545 207 M N 0.499 120.273 119.600 0.290 0.000 2.518 207 M HA 0.800 5.279 4.480 -0.000 0.000 0.300 207 M C -0.371 176.238 176.300 0.515 0.000 1.175 207 M CA -0.981 54.533 55.300 0.357 0.000 0.890 207 M CB 2.179 34.950 32.600 0.285 0.000 1.710 207 M HN 0.603 nan 8.290 nan 0.000 0.453 208 G N 1.538 110.611 108.800 0.456 0.000 2.432 208 G HA2 0.692 4.652 3.960 -0.000 0.000 0.331 208 G HA3 0.692 4.652 3.960 -0.000 0.000 0.331 208 G C -2.278 172.747 174.900 0.208 0.000 1.170 208 G CA -0.599 44.713 45.100 0.352 0.000 0.943 208 G HN 0.733 nan 8.290 nan 0.000 0.483 209 F N 1.983 121.731 119.950 -0.337 0.000 2.402 209 F HA 0.636 5.163 4.527 -0.000 0.000 0.355 209 F C -0.269 175.286 175.800 -0.407 0.000 1.123 209 F CA -1.091 56.473 58.000 -0.726 0.000 1.021 209 F CB 1.051 39.228 39.000 -1.372 0.000 1.160 209 F HN 0.180 nan 8.300 nan 0.000 0.451 210 I N 6.832 126.940 120.570 -0.771 0.000 2.362 210 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 210 I C -0.712 174.972 176.117 -0.721 0.000 0.994 210 I CA -0.814 60.161 61.300 -0.541 0.000 1.158 210 I CB 0.890 38.664 38.000 -0.376 0.000 1.315 210 I HN 0.353 nan 8.210 nan 0.000 0.451 211 F N 5.198 124.718 119.950 -0.717 0.000 2.529 211 F HA 0.078 4.605 4.527 0.000 0.000 0.365 211 F C 1.820 177.233 175.800 -0.647 0.000 1.102 211 F CA 0.043 57.667 58.000 -0.627 0.000 1.271 211 F CB 0.048 38.823 39.000 -0.374 0.000 1.120 211 F HN 0.455 nan 8.300 nan 0.000 0.579 212 H N 1.509 120.252 119.070 -0.545 0.000 2.387 212 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 212 H C 1.759 176.661 175.328 -0.711 0.000 1.090 212 H CA 1.614 57.161 56.048 -0.836 0.000 1.332 212 H CB -0.101 29.242 29.762 -0.697 0.000 1.386 212 H HN 0.617 nan 8.280 nan 0.000 0.516 213 D N 0.858 121.109 120.400 -0.248 0.000 2.127 213 D HA -0.155 4.485 4.640 -0.000 0.000 0.190 213 D C 1.477 177.629 176.300 -0.246 0.000 1.000 213 D CA 1.594 55.487 54.000 -0.179 0.000 0.839 213 D CB -0.077 40.692 40.800 -0.052 0.000 0.955 213 D HN 0.357 nan 8.370 nan 0.000 0.446 214 D N 0.174 120.432 120.400 -0.238 0.000 2.178 214 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 214 D C 1.902 177.993 176.300 -0.349 0.000 0.980 214 D CA 1.019 54.867 54.000 -0.255 0.000 0.842 214 D CB -0.260 40.390 40.800 -0.251 0.000 0.948 214 D HN 0.180 nan 8.370 nan 0.000 0.472 215 A N 0.402 122.880 122.820 -0.570 0.000 1.929 215 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 215 A C 1.604 178.673 177.584 -0.858 0.000 1.176 215 A CA 0.549 52.082 52.037 -0.840 0.000 0.628 215 A CB -0.098 18.036 19.000 -1.443 0.000 0.816 215 A HN 0.058 nan 8.150 nan 0.000 0.444 221 N N 1.394 120.073 118.700 -0.035 0.000 2.238 221 N HA 0.233 4.973 4.740 -0.000 0.000 0.222 221 N C -0.407 175.056 175.510 -0.077 0.000 1.133 221 N CA 0.122 53.144 53.050 -0.047 0.000 0.854 221 N CB 1.242 39.704 38.487 -0.042 0.000 1.041 221 N HN 0.236 nan 8.380 nan 0.000 0.510 222 A N 0.884 123.647 122.820 -0.094 0.000 2.401 222 A HA 0.375 4.695 4.320 -0.000 0.000 0.259 222 A C 0.304 177.813 177.584 -0.124 0.000 1.103 222 A CA -0.133 51.821 52.037 -0.139 0.000 0.789 222 A CB 0.631 19.522 19.000 -0.182 0.000 1.035 222 A HN -0.006 nan 8.150 nan 0.000 0.491 223 K N 2.475 122.786 120.400 -0.149 0.000 2.208 223 K HA 0.255 4.575 4.320 -0.000 0.000 0.247 223 K C -0.720 175.780 176.600 -0.168 0.000 0.953 223 K CA -0.701 55.508 56.287 -0.130 0.000 0.837 223 K CB 1.377 33.806 32.500 -0.118 0.000 1.131 223 K HN 0.777 nan 8.250 nan 0.000 0.431 224 N N 1.523 120.151 118.700 -0.120 0.000 2.411 224 N HA -0.072 4.668 4.740 -0.000 0.000 0.261 224 N C 0.602 176.002 175.510 -0.183 0.000 1.248 224 N CA 0.109 53.087 53.050 -0.119 0.000 0.885 224 N CB 0.561 39.037 38.487 -0.017 0.000 1.062 224 N HN 0.322 nan 8.380 nan 0.000 0.471 225 K N 1.936 122.152 120.400 -0.307 0.000 2.166 225 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 225 K C -0.663 175.730 176.600 -0.346 0.000 1.052 225 K CA 1.124 57.108 56.287 -0.505 0.000 0.969 225 K CB 0.299 32.182 32.500 -1.030 0.000 0.761 225 K HN 0.454 nan 8.250 nan 0.000 0.459 226 Y N -1.519 118.801 120.300 0.032 0.000 2.570 226 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 226 Y C -0.646 175.361 175.900 0.179 0.000 1.014 226 Y CA -1.801 56.348 58.100 0.081 0.000 1.063 226 Y CB 1.630 40.127 38.460 0.063 0.000 1.272 226 Y HN -0.464 nan 8.280 nan 0.000 0.477 227 V N 2.573 122.759 119.914 0.454 0.000 2.733 227 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 227 V C -0.680 175.641 176.094 0.378 0.000 1.084 227 V CA -0.805 61.750 62.300 0.425 0.000 0.905 227 V CB 1.843 33.813 31.823 0.245 0.000 1.010 227 V HN 0.747 nan 8.190 nan 0.000 0.424 228 V N 0.000 120.131 119.914 0.362 0.000 2.409 228 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 228 V CA 0.000 62.388 62.300 0.147 0.000 1.235 228 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556