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 1zx8_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHXRVELLF ESGKCVIDLN EEYEVVKLLK EKIPFESVVN TWGEEIYFST DATA SEQUENCE PVNVQKXENP REVVEIGDVG YWPPGKALCL FFGKTPXSDD KIQPASAVNV DATA SEQUENCE IGKIVEGLED LKKIKDGEKV AVRFASS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.348 175.328 0.034 0.000 0.993 -2 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 -2 H CB 0.000 29.695 29.762 -0.112 0.000 1.292 -1 H N 1.236 120.407 119.070 0.168 0.000 2.668 -1 H HA 0.315 4.871 4.556 0.000 0.000 0.303 -1 H C -0.212 175.246 175.328 0.217 0.000 1.074 -1 H CA -0.176 55.964 56.048 0.153 0.000 1.406 -1 H CB 0.238 30.058 29.762 0.096 0.000 1.442 -1 H HN 0.609 nan 8.280 nan 0.000 0.482 3 V N 2.077 122.076 119.914 0.142 0.000 2.531 3 V HA 0.349 4.469 4.120 0.000 0.000 0.301 3 V C -0.247 175.860 176.094 0.022 0.000 1.034 3 V CA -0.692 61.652 62.300 0.073 0.000 0.865 3 V CB 1.880 33.734 31.823 0.051 0.000 0.995 3 V HN 0.679 nan 8.190 nan 0.000 0.424 4 E N 4.485 124.663 120.200 -0.037 0.000 2.231 4 E HA 0.607 4.957 4.350 0.000 0.000 0.277 4 E C -1.458 175.032 176.600 -0.184 0.000 0.999 4 E CA -0.629 55.726 56.400 -0.075 0.000 0.827 4 E CB 1.352 31.013 29.700 -0.065 0.000 1.101 4 E HN 0.604 nan 8.360 nan 0.000 0.393 5 L N 5.467 126.549 121.223 -0.236 0.000 2.316 5 L HA 0.359 4.699 4.340 0.000 0.000 0.280 5 L C -1.049 175.421 176.870 -0.666 0.000 1.006 5 L CA -0.883 53.649 54.840 -0.513 0.000 0.836 5 L CB 0.946 42.699 42.059 -0.511 0.000 1.221 5 L HN 0.447 nan 8.230 nan 0.000 0.418 6 L N 4.252 125.099 121.223 -0.627 0.000 2.262 6 L HA 0.474 4.814 4.340 0.000 0.000 0.288 6 L C -0.166 176.382 176.870 -0.536 0.000 1.035 6 L CA 0.206 54.775 54.840 -0.453 0.000 0.820 6 L CB 0.418 42.324 42.059 -0.254 0.000 1.204 6 L HN 0.275 nan 8.230 nan 0.000 0.424 7 F N 0.278 120.156 119.950 -0.120 0.000 2.321 7 F HA 0.335 4.862 4.527 0.000 0.000 0.318 7 F C 1.630 177.375 175.800 -0.091 0.000 1.129 7 F CA -0.557 57.371 58.000 -0.120 0.000 1.074 7 F CB 0.525 39.461 39.000 -0.105 0.000 1.432 7 F HN 0.452 nan 8.300 nan 0.000 0.502 8 E N -0.456 119.824 120.200 0.133 0.000 2.158 8 E HA -0.051 4.299 4.350 0.000 0.000 0.191 8 E C 1.365 177.993 176.600 0.046 0.000 0.982 8 E CA 1.175 57.606 56.400 0.051 0.000 0.823 8 E CB -0.043 29.673 29.700 0.026 0.000 0.766 8 E HN 0.384 nan 8.360 nan 0.000 0.468 9 S N -0.455 115.280 115.700 0.059 0.000 2.539 9 S HA 0.302 4.772 4.470 0.000 0.000 0.221 9 S C 0.323 174.934 174.600 0.020 0.000 0.987 9 S CA 0.189 58.396 58.200 0.012 0.000 0.929 9 S CB 1.287 64.468 63.200 -0.032 0.000 0.832 9 S HN 0.353 nan 8.310 nan 0.000 0.492 10 G N 1.316 110.168 108.800 0.087 0.000 2.325 10 G HA2 0.474 4.434 3.960 0.000 0.000 0.295 10 G HA3 0.474 4.434 3.960 0.000 0.000 0.295 10 G C -2.259 172.777 174.900 0.227 0.000 1.274 10 G CA -0.934 44.225 45.100 0.098 0.000 0.857 10 G HN 0.208 nan 8.290 nan 0.000 0.499 11 K N -1.946 118.572 120.400 0.195 0.000 2.579 11 K HA 0.760 5.080 4.320 0.000 0.000 0.284 11 K C -0.701 175.993 176.600 0.157 0.000 0.990 11 K CA -0.709 55.677 56.287 0.165 0.000 0.880 11 K CB 1.638 34.146 32.500 0.013 0.000 1.488 11 K HN 1.650 nan 8.250 nan 0.000 0.425 12 C N -1.813 117.564 119.300 0.128 0.000 3.323 12 C HA 0.849 5.309 4.460 0.000 0.000 0.324 12 C C -1.050 173.976 174.990 0.060 0.000 1.428 12 C CA -0.734 58.350 59.018 0.109 0.000 1.368 12 C CB 1.120 28.963 27.740 0.172 0.000 1.731 12 C HN 0.583 nan 8.230 nan 0.000 0.455 13 V N 2.180 122.137 119.914 0.071 0.000 2.588 13 V HA 0.617 4.737 4.120 0.000 0.000 0.304 13 V C 0.006 176.159 176.094 0.100 0.000 1.042 13 V CA -0.246 62.094 62.300 0.068 0.000 0.877 13 V CB 1.477 33.336 31.823 0.060 0.000 0.996 13 V HN 0.974 nan 8.190 nan 0.000 0.425 14 I N 0.240 120.876 120.570 0.111 0.000 2.648 14 I HA 0.749 4.919 4.170 0.000 0.000 0.304 14 I C -1.051 175.154 176.117 0.148 0.000 1.009 14 I CA -0.470 60.912 61.300 0.137 0.000 1.114 14 I CB 2.219 40.310 38.000 0.151 0.000 1.293 14 I HN 0.480 nan 8.210 nan 0.000 0.449 15 D N 6.274 126.775 120.400 0.168 0.000 2.440 15 D HA 0.512 5.152 4.640 0.000 0.000 0.239 15 D C -1.077 175.332 176.300 0.181 0.000 1.084 15 D CA -0.266 53.855 54.000 0.202 0.000 0.843 15 D CB 1.419 42.374 40.800 0.258 0.000 1.097 15 D HN 0.584 nan 8.370 nan 0.000 0.531 16 L N 2.973 124.300 121.223 0.173 0.000 2.331 16 L HA 0.406 4.746 4.340 0.000 0.000 0.275 16 L C 0.483 177.429 176.870 0.127 0.000 1.022 16 L CA -1.103 53.827 54.840 0.151 0.000 0.812 16 L CB 1.560 43.713 42.059 0.157 0.000 1.257 16 L HN 0.302 nan 8.230 nan 0.000 0.435 17 N N 1.576 120.341 118.700 0.108 0.000 2.420 17 N HA 0.033 4.773 4.740 0.000 0.000 0.249 17 N C 0.437 175.971 175.510 0.039 0.000 1.033 17 N CA 0.110 53.142 53.050 -0.030 0.000 0.944 17 N CB 1.204 39.532 38.487 -0.264 0.000 1.113 17 N HN 0.609 nan 8.380 nan 0.000 0.502 18 E N 2.113 122.336 120.200 0.040 0.000 2.478 18 E HA -0.071 4.279 4.350 0.000 0.000 0.198 18 E C 0.406 176.994 176.600 -0.020 0.000 1.046 18 E CA 0.536 56.964 56.400 0.048 0.000 0.870 18 E CB 0.356 30.097 29.700 0.068 0.000 0.818 18 E HN 0.678 nan 8.360 nan 0.000 0.527 19 E N -0.479 119.637 120.200 -0.141 0.000 2.274 19 E HA -0.114 4.236 4.350 0.000 0.000 0.194 19 E C -0.325 176.135 176.600 -0.235 0.000 0.996 19 E CA 0.346 56.613 56.400 -0.222 0.000 0.840 19 E CB 0.097 29.594 29.700 -0.338 0.000 0.772 19 E HN 0.227 nan 8.360 nan 0.000 0.491 20 Y N 1.113 121.386 120.300 -0.046 0.000 2.359 20 Y HA -0.001 4.549 4.550 0.000 0.000 0.330 20 Y C 1.471 177.341 175.900 -0.050 0.000 1.143 20 Y CA -0.316 57.755 58.100 -0.049 0.000 1.318 20 Y CB 0.717 39.144 38.460 -0.055 0.000 1.234 20 Y HN -0.119 nan 8.280 nan 0.000 0.522 21 E N 1.788 122.054 120.200 0.110 0.000 2.085 21 E HA -0.183 4.167 4.350 0.000 0.000 0.194 21 E C 1.985 178.572 176.600 -0.023 0.000 0.994 21 E CA 1.535 57.951 56.400 0.025 0.000 0.801 21 E CB -0.277 29.425 29.700 0.004 0.000 0.743 21 E HN 0.580 nan 8.360 nan 0.000 0.453 22 V N -0.635 119.226 119.914 -0.087 0.000 2.490 22 V HA -0.182 3.938 4.120 0.000 0.000 0.250 22 V C 2.072 178.102 176.094 -0.107 0.000 1.061 22 V CA 1.652 63.811 62.300 -0.235 0.000 1.064 22 V CB -0.093 31.369 31.823 -0.603 0.000 0.670 22 V HN 0.249 nan 8.190 nan 0.000 0.461 23 V N 0.139 120.056 119.914 0.004 0.000 2.307 23 V HA -0.249 3.871 4.120 0.000 0.000 0.245 23 V C 2.502 178.643 176.094 0.079 0.000 1.045 23 V CA 2.447 64.791 62.300 0.073 0.000 1.024 23 V CB -0.805 31.099 31.823 0.135 0.000 0.651 23 V HN 0.542 nan 8.190 nan 0.000 0.449 24 K N -0.044 120.391 120.400 0.060 0.000 2.103 24 K HA -0.137 4.183 4.320 0.000 0.000 0.207 24 K C 2.086 178.719 176.600 0.055 0.000 1.048 24 K CA 1.404 57.726 56.287 0.058 0.000 0.930 24 K CB -0.324 32.197 32.500 0.034 0.000 0.716 24 K HN 0.366 nan 8.250 nan 0.000 0.444 25 L N 0.669 121.905 121.223 0.022 0.000 2.109 25 L HA -0.142 4.198 4.340 0.000 0.000 0.207 25 L C 2.288 179.181 176.870 0.037 0.000 1.086 25 L CA 0.768 55.615 54.840 0.012 0.000 0.760 25 L CB -0.322 41.717 42.059 -0.034 0.000 0.910 25 L HN 0.156 nan 8.230 nan 0.000 0.437 26 L N -0.085 121.170 121.223 0.052 0.000 2.046 26 L HA -0.247 4.093 4.340 0.000 0.000 0.208 26 L C 2.697 179.673 176.870 0.176 0.000 1.077 26 L CA 1.309 56.220 54.840 0.119 0.000 0.747 26 L CB -0.437 41.711 42.059 0.149 0.000 0.896 26 L HN 0.229 nan 8.230 nan 0.000 0.432 27 K N -0.124 120.394 120.400 0.195 0.000 2.113 27 K HA -0.236 4.084 4.320 0.000 0.000 0.208 27 K C 1.931 178.702 176.600 0.285 0.000 1.047 27 K CA 1.520 57.990 56.287 0.306 0.000 0.928 27 K CB 0.111 32.762 32.500 0.253 0.000 0.716 27 K HN 0.182 nan 8.250 nan 0.000 0.446 28 E N 0.347 120.650 120.200 0.171 0.000 2.274 28 E HA -0.090 4.260 4.350 0.000 0.000 0.194 28 E C 1.533 178.210 176.600 0.128 0.000 0.996 28 E CA 0.839 57.320 56.400 0.134 0.000 0.840 28 E CB 0.193 29.940 29.700 0.077 0.000 0.772 28 E HN 0.225 nan 8.360 nan 0.000 0.491 29 K N 0.057 120.535 120.400 0.131 0.000 2.356 29 K HA 0.189 4.509 4.320 0.000 0.000 0.195 29 K C 0.972 177.731 176.600 0.266 0.000 1.037 29 K CA -0.109 56.255 56.287 0.127 0.000 1.014 29 K CB 0.552 33.046 32.500 -0.010 0.000 0.815 29 K HN 0.150 nan 8.250 nan 0.000 0.507 30 I N 4.816 125.513 120.570 0.212 0.000 2.556 30 I HA 0.011 4.181 4.170 0.000 0.000 0.284 30 I C -1.887 174.228 176.117 -0.004 0.000 1.114 30 I CA -1.646 59.645 61.300 -0.015 0.000 1.418 30 I CB 0.555 38.219 38.000 -0.561 0.000 1.394 30 I HN -0.085 nan 8.210 nan 0.000 0.552 31 P HA 0.303 nan 4.420 nan 0.000 0.279 31 P C -1.136 176.193 177.300 0.049 0.000 1.239 31 P CA -0.035 63.000 63.100 -0.109 0.000 0.789 31 P CB 0.818 32.469 31.700 -0.082 0.000 0.933 32 F N -0.885 119.011 119.950 -0.091 0.000 2.711 32 F HA 0.770 5.297 4.527 0.000 0.000 0.313 32 F C -1.041 174.712 175.800 -0.079 0.000 1.141 32 F CA -1.350 56.616 58.000 -0.056 0.000 0.941 32 F CB 1.278 40.267 39.000 -0.018 0.000 1.349 32 F HN 0.109 nan 8.300 nan 0.000 0.464 33 E N 0.497 120.794 120.200 0.161 0.000 2.299 33 E HA 0.749 5.099 4.350 0.000 0.000 0.265 33 E C -1.119 175.576 176.600 0.157 0.000 0.911 33 E CA -0.828 55.571 56.400 -0.001 0.000 0.789 33 E CB 2.196 31.878 29.700 -0.030 0.000 1.246 33 E HN 0.788 nan 8.360 nan 0.000 0.427 34 S N 0.118 115.822 115.700 0.007 0.000 2.880 34 S HA 0.742 5.212 4.470 0.000 0.000 0.308 34 S C -1.709 172.876 174.600 -0.024 0.000 1.195 34 S CA -0.593 57.651 58.200 0.073 0.000 0.866 34 S CB 1.115 64.464 63.200 0.248 0.000 1.254 34 S HN 0.182 nan 8.310 nan 0.000 0.571 35 V N 1.550 121.483 119.914 0.031 0.000 2.760 35 V HA 0.585 4.705 4.120 0.000 0.000 0.309 35 V C -0.567 175.546 176.094 0.031 0.000 1.077 35 V CA -0.661 61.643 62.300 0.007 0.000 0.910 35 V CB 1.686 33.517 31.823 0.014 0.000 1.008 35 V HN 0.677 nan 8.190 nan 0.000 0.424 36 V N 4.675 124.594 119.914 0.009 0.000 2.644 36 V HA 0.494 4.614 4.120 0.000 0.000 0.295 36 V C 0.002 176.025 176.094 -0.117 0.000 1.053 36 V CA -0.456 61.852 62.300 0.014 0.000 0.987 36 V CB 1.734 33.589 31.823 0.053 0.000 1.006 36 V HN 0.928 nan 8.190 nan 0.000 0.472 37 N N 1.339 119.849 118.700 -0.318 0.000 2.312 37 N HA 0.583 5.323 4.740 0.000 0.000 0.296 37 N C -0.697 174.656 175.510 -0.261 0.000 1.193 37 N CA -0.462 52.334 53.050 -0.423 0.000 0.773 37 N CB 2.501 40.414 38.487 -0.958 0.000 1.435 37 N HN 0.764 nan 8.380 nan 0.000 0.484 38 T N -2.562 111.996 114.554 0.006 0.000 2.885 38 T HA 0.568 4.918 4.350 0.000 0.000 0.285 38 T C -1.294 173.636 174.700 0.383 0.000 1.019 38 T CA -0.643 61.568 62.100 0.185 0.000 1.010 38 T CB 1.592 70.531 68.868 0.117 0.000 1.022 38 T HN 0.562 nan 8.240 nan 0.000 0.466 39 W N 2.922 124.288 121.300 0.110 0.000 2.538 39 W HA 0.541 5.201 4.660 0.000 0.000 0.291 39 W C 0.607 177.092 176.519 -0.057 0.000 1.020 39 W CA 0.096 57.457 57.345 0.028 0.000 1.375 39 W CB 0.516 29.952 29.460 -0.040 0.000 1.247 39 W HN 1.465 nan 8.180 nan 0.000 0.377 40 G N 3.136 111.813 108.800 -0.205 0.000 2.574 40 G HA2 -0.339 3.621 3.960 0.000 0.000 0.286 40 G HA3 -0.339 3.621 3.960 0.000 0.000 0.286 40 G C 0.281 175.043 174.900 -0.230 0.000 1.212 40 G CA 0.484 45.422 45.100 -0.270 0.000 0.979 40 G HN 0.506 nan 8.290 nan 0.000 0.557 41 E N 1.764 121.728 120.200 -0.395 0.000 2.354 41 E HA 0.309 4.659 4.350 0.000 0.000 0.260 41 E C 0.336 176.324 176.600 -1.020 0.000 1.405 41 E CA 0.154 56.014 56.400 -0.900 0.000 1.728 41 E CB 0.271 29.395 29.700 -0.959 0.000 1.471 41 E HN 0.471 nan 8.360 nan 0.000 0.441 42 E N 1.494 121.453 120.200 -0.401 0.000 2.248 42 E HA 0.348 4.698 4.350 0.000 0.000 0.267 42 E C -1.032 175.608 176.600 0.066 0.000 0.877 42 E CA -0.656 55.614 56.400 -0.217 0.000 0.759 42 E CB 1.329 30.927 29.700 -0.170 0.000 1.182 42 E HN 0.122 nan 8.360 nan 0.000 0.418 43 I N 4.845 125.495 120.570 0.133 0.000 2.412 43 I HA 0.351 4.521 4.170 0.000 0.000 0.296 43 I C -0.969 175.270 176.117 0.203 0.000 0.987 43 I CA -0.800 60.613 61.300 0.188 0.000 1.180 43 I CB 0.885 38.982 38.000 0.162 0.000 1.340 43 I HN 0.476 nan 8.210 nan 0.000 0.455 44 Y N 5.373 125.707 120.300 0.058 0.000 2.562 44 Y HA 0.824 5.374 4.550 0.000 0.000 0.345 44 Y C -1.397 174.615 175.900 0.185 0.000 1.045 44 Y CA -2.156 55.928 58.100 -0.027 0.000 1.028 44 Y CB 1.191 39.550 38.460 -0.169 0.000 1.297 44 Y HN 0.422 nan 8.280 nan 0.000 0.463 45 F N -1.328 118.690 119.950 0.114 0.000 2.678 45 F HA 0.777 5.304 4.527 0.000 0.000 0.308 45 F C -0.813 175.086 175.800 0.166 0.000 1.118 45 F CA -1.385 56.656 58.000 0.068 0.000 0.959 45 F CB 1.334 40.385 39.000 0.086 0.000 1.305 45 F HN 0.531 nan 8.300 nan 0.000 0.443 46 S N 0.677 116.573 115.700 0.327 0.000 2.592 46 S HA 0.638 5.108 4.470 0.000 0.000 0.271 46 S C -0.113 174.661 174.600 0.290 0.000 1.326 46 S CA 0.084 58.416 58.200 0.221 0.000 1.024 46 S CB 0.943 64.235 63.200 0.153 0.000 0.921 46 S HN 0.955 nan 8.310 nan 0.000 0.527 47 T N -0.229 114.411 114.554 0.142 0.000 2.916 47 T HA 0.573 4.923 4.350 0.000 0.000 0.292 47 T C -2.616 171.986 174.700 -0.164 0.000 1.064 47 T CA -1.798 60.279 62.100 -0.039 0.000 1.011 47 T CB 1.583 70.475 68.868 0.041 0.000 1.152 47 T HN 0.322 nan 8.240 nan 0.000 0.510 48 P HA 0.220 nan 4.420 nan 0.000 0.253 48 P C -0.348 176.863 177.300 -0.147 0.000 1.281 48 P CA -0.103 62.848 63.100 -0.248 0.000 0.792 48 P CB -0.171 31.333 31.700 -0.327 0.000 1.193 49 V N 1.559 121.417 119.914 -0.093 0.000 2.384 49 V HA 0.329 4.449 4.120 0.000 0.000 0.287 49 V C 0.051 176.186 176.094 0.068 0.000 1.020 49 V CA -0.620 61.661 62.300 -0.033 0.000 0.850 49 V CB 1.525 33.312 31.823 -0.059 0.000 0.987 49 V HN 0.012 nan 8.190 nan 0.000 0.436 50 N N 4.666 123.390 118.700 0.040 0.000 2.564 50 N HA 0.492 5.232 4.740 0.000 0.000 0.248 50 N C -1.421 174.121 175.510 0.053 0.000 0.986 50 N CA -0.188 52.910 53.050 0.081 0.000 0.921 50 N CB 1.644 40.143 38.487 0.021 0.000 1.136 50 N HN 0.355 nan 8.380 nan 0.000 0.509 51 V N 4.310 124.287 119.914 0.106 0.000 2.447 51 V HA 0.247 4.367 4.120 0.000 0.000 0.292 51 V C 0.911 177.072 176.094 0.112 0.000 1.021 51 V CA -0.530 61.789 62.300 0.031 0.000 0.850 51 V CB 1.600 33.355 31.823 -0.114 0.000 1.005 51 V HN 0.620 nan 8.190 nan 0.000 0.426 52 Q N 2.473 122.301 119.800 0.046 0.000 2.137 52 Q HA 0.035 4.375 4.340 0.000 0.000 0.198 52 Q C 1.444 177.461 176.000 0.029 0.000 0.960 52 Q CA 1.303 57.122 55.803 0.025 0.000 0.847 52 Q CB 0.093 28.822 28.738 -0.014 0.000 0.915 52 Q HN 0.818 nan 8.270 nan 0.000 0.448 56 N N 1.549 120.273 118.700 0.041 0.000 2.723 56 N HA 0.211 4.951 4.740 0.000 0.000 0.290 56 N C -2.910 172.587 175.510 -0.022 0.000 1.882 56 N CA -2.028 51.033 53.050 0.018 0.000 0.851 56 N CB 1.016 39.509 38.487 0.010 0.000 1.234 56 N HN -0.091 nan 8.380 nan 0.000 0.491 57 P HA 0.283 nan 4.420 nan 0.000 0.276 57 P C -0.801 176.498 177.300 -0.002 0.000 1.230 57 P CA -0.188 62.916 63.100 0.006 0.000 0.776 57 P CB 1.050 32.761 31.700 0.018 0.000 0.888 58 R N 2.592 123.085 120.500 -0.012 0.000 2.628 58 R HA 0.263 4.603 4.340 0.000 0.000 0.288 58 R C 0.575 176.849 176.300 -0.044 0.000 0.980 58 R CA -0.564 55.515 56.100 -0.034 0.000 0.891 58 R CB 1.759 32.021 30.300 -0.062 0.000 1.188 58 R HN 0.514 nan 8.270 nan 0.000 0.450 59 E N 0.454 120.627 120.200 -0.044 0.000 2.481 59 E HA 0.170 4.520 4.350 0.000 0.000 0.198 59 E C -0.141 176.410 176.600 -0.083 0.000 1.027 59 E CA 0.142 56.515 56.400 -0.045 0.000 0.900 59 E CB 1.065 30.754 29.700 -0.018 0.000 0.993 59 E HN 0.100 nan 8.360 nan 0.000 0.482 60 V N 1.383 121.233 119.914 -0.107 0.000 2.808 60 V HA 0.324 4.444 4.120 0.000 0.000 0.308 60 V C -0.319 175.671 176.094 -0.173 0.000 1.099 60 V CA -1.009 61.210 62.300 -0.136 0.000 0.920 60 V CB 2.066 33.836 31.823 -0.088 0.000 1.014 60 V HN 0.009 nan 8.190 nan 0.000 0.425 61 V N 0.335 120.101 119.914 -0.247 0.000 3.141 61 V HA 0.822 4.942 4.120 0.000 0.000 0.312 61 V C -0.835 175.158 176.094 -0.167 0.000 1.157 61 V CA -0.762 61.382 62.300 -0.261 0.000 1.041 61 V CB 2.430 33.929 31.823 -0.540 0.000 1.071 61 V HN 0.736 nan 8.190 nan 0.000 0.441 62 E N 0.810 120.953 120.200 -0.094 0.000 2.227 62 E HA 0.557 4.907 4.350 0.000 0.000 0.268 62 E C -0.359 176.258 176.600 0.029 0.000 0.990 62 E CA -0.904 55.482 56.400 -0.024 0.000 0.856 62 E CB 2.278 31.983 29.700 0.007 0.000 1.159 62 E HN 0.725 nan 8.360 nan 0.000 0.401 63 I N 1.148 121.749 120.570 0.052 0.000 2.826 63 I HA -0.073 4.097 4.170 0.000 0.000 0.295 63 I C 1.475 177.672 176.117 0.133 0.000 1.213 63 I CA 1.548 62.912 61.300 0.107 0.000 1.436 63 I CB -0.067 37.988 38.000 0.092 0.000 1.348 63 I HN 0.865 nan 8.210 nan 0.000 0.570 64 G N 3.945 112.859 108.800 0.190 0.000 2.217 64 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 64 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 64 G C 0.025 175.043 174.900 0.197 0.000 0.990 64 G CA -0.348 44.861 45.100 0.182 0.000 0.627 64 G HN 0.594 nan 8.290 nan 0.000 0.522 65 D N 0.401 120.930 120.400 0.214 0.000 2.372 65 D HA 0.467 5.107 4.640 0.000 0.000 0.243 65 D C 0.476 176.976 176.300 0.333 0.000 1.121 65 D CA 0.159 54.291 54.000 0.218 0.000 0.898 65 D CB 1.791 42.672 40.800 0.135 0.000 1.202 65 D HN 0.191 nan 8.370 nan 0.000 0.428 66 V N 1.443 121.507 119.914 0.250 0.000 2.417 66 V HA 0.646 4.766 4.120 0.000 0.000 0.291 66 V C 0.777 177.009 176.094 0.230 0.000 1.024 66 V CA -0.704 61.736 62.300 0.233 0.000 0.861 66 V CB 1.640 33.563 31.823 0.167 0.000 0.985 66 V HN 0.580 nan 8.190 nan 0.000 0.436 67 G N 2.711 111.692 108.800 0.302 0.000 2.448 67 G HA2 0.553 4.513 3.960 0.000 0.000 0.324 67 G HA3 0.553 4.513 3.960 0.000 0.000 0.324 67 G C -1.804 173.234 174.900 0.230 0.000 1.203 67 G CA -0.552 44.720 45.100 0.287 0.000 0.954 67 G HN 0.578 nan 8.290 nan 0.000 0.480 68 Y N 1.296 121.643 120.300 0.078 0.000 2.328 68 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 68 Y C -1.164 174.833 175.900 0.163 0.000 1.008 68 Y CA -1.610 56.536 58.100 0.077 0.000 1.129 68 Y CB 1.463 39.930 38.460 0.012 0.000 1.185 68 Y HN 0.513 nan 8.280 nan 0.000 0.476 69 W N 11.249 132.211 121.300 -0.563 0.000 2.298 69 W HA 0.445 5.105 4.660 0.000 0.000 0.327 69 W C -2.227 173.919 176.519 -0.622 0.000 0.988 69 W CA -3.130 53.957 57.345 -0.430 0.000 1.448 69 W CB 1.211 30.496 29.460 -0.293 0.000 1.243 69 W HN 0.491 nan 8.180 nan 0.000 0.388 70 P HA -0.176 nan 4.420 nan 0.000 0.216 70 P C -1.295 175.616 177.300 -0.648 0.000 1.153 70 P CA 2.232 65.022 63.100 -0.516 0.000 0.858 70 P CB -0.531 31.057 31.700 -0.187 0.000 0.789 71 P HA -0.106 nan 4.420 nan 0.000 0.218 71 P C 1.339 178.165 177.300 -0.791 0.000 1.148 71 P CA 2.088 64.593 63.100 -0.991 0.000 0.822 71 P CB -0.695 30.155 31.700 -1.417 0.000 0.784 72 G N -2.524 105.785 108.800 -0.818 0.000 3.277 72 G HA2 0.006 3.966 3.960 0.000 0.000 0.243 72 G HA3 0.006 3.966 3.960 0.000 0.000 0.243 72 G C 0.073 174.918 174.900 -0.092 0.000 1.107 72 G CA -0.198 44.804 45.100 -0.163 0.000 0.771 72 G HN -0.053 nan 8.290 nan 0.000 0.544 73 K N -1.507 118.742 120.400 -0.251 0.000 3.035 73 K HA -0.166 4.154 4.320 0.000 0.000 0.262 73 K C 0.460 176.976 176.600 -0.141 0.000 1.024 73 K CA 0.618 56.805 56.287 -0.168 0.000 0.748 73 K CB -2.532 29.973 32.500 0.007 0.000 1.247 73 K HN 1.373 nan 8.250 nan 0.000 0.482 74 A N -0.032 122.623 122.820 -0.276 0.000 2.317 74 A HA 0.764 5.084 4.320 0.000 0.000 0.327 74 A C 0.213 177.709 177.584 -0.146 0.000 1.178 74 A CA -0.794 51.202 52.037 -0.069 0.000 0.817 74 A CB 0.787 19.906 19.000 0.198 0.000 1.189 74 A HN 0.381 nan 8.150 nan 0.000 0.489 75 L N 1.451 122.509 121.223 -0.275 0.000 2.331 75 L HA 0.327 4.667 4.340 0.000 0.000 0.278 75 L C -0.663 175.985 176.870 -0.369 0.000 1.106 75 L CA -0.244 54.400 54.840 -0.327 0.000 0.824 75 L CB 0.870 42.633 42.059 -0.492 0.000 1.142 75 L HN 0.694 nan 8.230 nan 0.000 0.443 76 C N 4.863 124.056 119.300 -0.179 0.000 2.396 76 C HA 0.545 5.005 4.460 0.000 0.000 0.321 76 C C -0.036 174.749 174.990 -0.341 0.000 1.233 76 C CA -0.938 57.904 59.018 -0.293 0.000 1.440 76 C CB 0.901 28.416 27.740 -0.375 0.000 2.110 76 C HN 0.570 nan 8.230 nan 0.000 0.473 77 L N 3.113 124.153 121.223 -0.307 0.000 2.305 77 L HA 0.550 4.890 4.340 0.000 0.000 0.284 77 L C -0.957 175.778 176.870 -0.224 0.000 1.013 77 L CA -0.188 54.591 54.840 -0.102 0.000 0.819 77 L CB 0.639 42.789 42.059 0.152 0.000 1.227 77 L HN 0.515 nan 8.230 nan 0.000 0.417 78 F N 3.880 123.922 119.950 0.153 0.000 2.332 78 F HA 0.267 4.794 4.527 0.000 0.000 0.368 78 F C 0.554 176.431 175.800 0.128 0.000 1.110 78 F CA -0.673 57.361 58.000 0.057 0.000 1.087 78 F CB 0.774 39.779 39.000 0.007 0.000 1.235 78 F HN 0.383 nan 8.300 nan 0.000 0.470 79 F N -0.117 119.915 119.950 0.136 0.000 2.688 79 F HA 0.809 5.336 4.527 0.000 0.000 0.310 79 F C 0.508 176.347 175.800 0.064 0.000 1.098 79 F CA -0.459 57.592 58.000 0.086 0.000 1.228 79 F CB 0.002 39.028 39.000 0.043 0.000 1.042 79 F HN 0.427 nan 8.300 nan 0.000 0.557 80 G N 0.467 109.135 108.800 -0.219 0.000 2.348 80 G HA2 0.252 4.212 3.960 0.000 0.000 0.296 80 G HA3 0.252 4.212 3.960 0.000 0.000 0.296 80 G C -1.719 173.068 174.900 -0.188 0.000 1.258 80 G CA -1.262 43.732 45.100 -0.177 0.000 0.868 80 G HN 0.049 nan 8.290 nan 0.000 0.488 81 K N 0.751 121.043 120.400 -0.180 0.000 2.270 81 K HA 0.499 4.819 4.320 0.000 0.000 0.276 81 K C 0.709 177.163 176.600 -0.244 0.000 1.023 81 K CA 0.092 56.275 56.287 -0.173 0.000 0.955 81 K CB 1.085 33.494 32.500 -0.151 0.000 0.975 81 K HN 0.716 nan 8.250 nan 0.000 0.471 82 T N 0.336 114.733 114.554 -0.261 0.000 2.862 82 T HA 0.389 4.739 4.350 0.000 0.000 0.276 82 T C -2.222 172.136 174.700 -0.570 0.000 0.974 82 T CA -1.887 59.927 62.100 -0.478 0.000 0.966 82 T CB 1.031 69.608 68.868 -0.485 0.000 1.072 82 T HN 0.209 nan 8.240 nan 0.000 0.538 86 D N 1.162 121.508 120.400 -0.090 0.000 2.349 86 D HA 0.167 4.807 4.640 0.000 0.000 0.214 86 D C 0.877 177.137 176.300 -0.066 0.000 1.063 86 D CA 0.821 54.772 54.000 -0.082 0.000 0.847 86 D CB -0.200 40.558 40.800 -0.069 0.000 0.933 86 D HN 0.679 nan 8.370 nan 0.000 0.513 87 D N -1.051 119.312 120.400 -0.061 0.000 2.449 87 D HA 0.061 4.701 4.640 0.000 0.000 0.210 87 D C 0.882 177.151 176.300 -0.052 0.000 1.094 87 D CA 0.337 54.307 54.000 -0.049 0.000 0.846 87 D CB 0.325 41.102 40.800 -0.040 0.000 1.003 87 D HN 0.410 nan 8.370 nan 0.000 0.504 88 K N 0.275 120.636 120.400 -0.065 0.000 2.578 88 K HA 0.319 4.639 4.320 0.000 0.000 0.287 88 K C -1.374 175.170 176.600 -0.094 0.000 1.010 88 K CA -0.795 55.449 56.287 -0.071 0.000 0.889 88 K CB 0.503 32.964 32.500 -0.064 0.000 1.514 88 K HN -0.014 nan 8.250 nan 0.000 0.424 89 I N 1.994 122.500 120.570 -0.107 0.000 2.308 89 I HA 0.157 4.327 4.170 0.000 0.000 0.293 89 I C 0.118 176.127 176.117 -0.181 0.000 1.078 89 I CA -0.208 61.007 61.300 -0.141 0.000 1.292 89 I CB 0.713 38.627 38.000 -0.143 0.000 1.423 89 I HN 0.449 nan 8.210 nan 0.000 0.493 90 Q N 9.572 129.283 119.800 -0.148 0.000 2.357 90 Q HA 0.432 4.772 4.340 0.000 0.000 0.266 90 Q C -2.450 173.508 176.000 -0.069 0.000 1.021 90 Q CA -1.929 53.801 55.803 -0.121 0.000 0.784 90 Q CB 2.116 30.809 28.738 -0.075 0.000 1.243 90 Q HN 0.304 nan 8.270 nan 0.000 0.465 91 P HA 0.022 nan 4.420 nan 0.000 0.272 91 P C -0.081 177.284 177.300 0.107 0.000 1.240 91 P CA 0.175 63.303 63.100 0.046 0.000 0.791 91 P CB 0.845 32.517 31.700 -0.045 0.000 0.978 92 A N 1.746 124.633 122.820 0.112 0.000 1.908 92 A HA -0.075 4.245 4.320 0.000 0.000 0.218 92 A C 1.136 178.777 177.584 0.096 0.000 1.181 92 A CA 2.204 54.278 52.037 0.061 0.000 0.627 92 A CB -1.018 17.758 19.000 -0.375 0.000 0.818 92 A HN 0.786 nan 8.150 nan 0.000 0.445 93 S N -3.577 112.215 115.700 0.153 0.000 2.656 93 S HA 0.684 5.154 4.470 0.000 0.000 0.273 93 S C -0.267 174.456 174.600 0.206 0.000 1.168 93 S CA -0.375 57.944 58.200 0.198 0.000 0.817 93 S CB 0.910 64.260 63.200 0.250 0.000 1.146 93 S HN 1.483 nan 8.310 nan 0.000 0.475 94 A N 0.685 123.588 122.820 0.138 0.000 2.531 94 A HA 0.530 4.850 4.320 0.000 0.000 0.236 94 A C 0.490 178.180 177.584 0.178 0.000 1.062 94 A CA 0.185 52.283 52.037 0.102 0.000 0.760 94 A CB -0.804 18.230 19.000 0.055 0.000 0.995 94 A HN 1.876 nan 8.150 nan 0.000 0.501 95 V N 0.505 120.499 119.914 0.133 0.000 2.769 95 V HA 0.571 4.691 4.120 0.000 0.000 0.312 95 V C -0.035 176.115 176.094 0.092 0.000 1.061 95 V CA -1.327 61.079 62.300 0.176 0.000 0.931 95 V CB 1.857 33.811 31.823 0.219 0.000 1.010 95 V HN 0.800 nan 8.190 nan 0.000 0.433 96 N N 2.449 121.214 118.700 0.107 0.000 2.402 96 N HA 0.228 4.968 4.740 0.000 0.000 0.252 96 N C -0.482 174.995 175.510 -0.055 0.000 1.118 96 N CA -0.090 52.959 53.050 -0.002 0.000 0.945 96 N CB 0.902 39.391 38.487 0.005 0.000 1.147 96 N HN 0.673 nan 8.380 nan 0.000 0.495 97 V N 6.684 126.536 119.914 -0.103 0.000 2.381 97 V HA 0.065 4.185 4.120 0.000 0.000 0.257 97 V C 1.610 177.565 176.094 -0.232 0.000 1.057 97 V CA -0.014 62.238 62.300 -0.080 0.000 1.013 97 V CB -0.398 31.406 31.823 -0.033 0.000 1.069 97 V HN 0.643 nan 8.190 nan 0.000 0.484 98 I N 1.731 122.192 120.570 -0.182 0.000 4.057 98 I HA 0.716 4.886 4.170 0.000 0.000 0.334 98 I C 0.814 176.958 176.117 0.046 0.000 1.308 98 I CA 0.259 61.412 61.300 -0.244 0.000 1.125 98 I CB 0.508 38.395 38.000 -0.189 0.000 1.034 98 I HN 0.592 nan 8.210 nan 0.000 0.401 99 G N 0.603 109.446 108.800 0.072 0.000 2.427 99 G HA2 0.477 4.437 3.960 0.000 0.000 0.306 99 G HA3 0.477 4.437 3.960 0.000 0.000 0.306 99 G C -1.835 173.143 174.900 0.129 0.000 1.280 99 G CA -0.505 44.663 45.100 0.113 0.000 0.837 99 G HN -0.040 nan 8.290 nan 0.000 0.482 100 K N -0.712 119.775 120.400 0.146 0.000 2.498 100 K HA 0.610 4.930 4.320 0.000 0.000 0.254 100 K C -0.668 176.024 176.600 0.154 0.000 0.933 100 K CA -0.690 55.688 56.287 0.151 0.000 0.806 100 K CB 1.894 34.482 32.500 0.147 0.000 1.301 100 K HN 0.632 nan 8.250 nan 0.000 0.432 101 I N 2.535 123.197 120.570 0.153 0.000 2.436 101 I HA 0.062 4.232 4.170 0.000 0.000 0.289 101 I C 1.478 177.668 176.117 0.122 0.000 1.083 101 I CA 0.030 61.415 61.300 0.142 0.000 1.372 101 I CB 0.919 39.008 38.000 0.149 0.000 1.408 101 I HN 0.616 nan 8.210 nan 0.000 0.516 102 V N 1.518 121.500 119.914 0.113 0.000 3.635 102 V HA 0.366 4.486 4.120 0.000 0.000 0.266 102 V C 0.436 176.575 176.094 0.075 0.000 1.316 102 V CA 0.271 62.630 62.300 0.098 0.000 1.060 102 V CB -0.377 31.511 31.823 0.108 0.000 0.820 102 V HN 0.717 nan 8.190 nan 0.000 0.447 103 E N 0.095 120.338 120.200 0.072 0.000 2.356 103 E HA 0.617 4.967 4.350 0.000 0.000 0.275 103 E C 0.365 176.997 176.600 0.054 0.000 0.904 103 E CA -0.569 55.863 56.400 0.054 0.000 0.757 103 E CB 1.810 31.537 29.700 0.045 0.000 1.232 103 E HN 0.378 nan 8.360 nan 0.000 0.442 104 G N 1.175 109.997 108.800 0.037 0.000 2.136 104 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 104 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 104 G C 0.589 175.491 174.900 0.002 0.000 0.989 104 G CA 0.390 45.505 45.100 0.027 0.000 0.682 104 G HN 0.480 nan 8.290 nan 0.000 0.522 105 L N 0.465 121.694 121.223 0.009 0.000 2.079 105 L HA 0.185 4.525 4.340 0.000 0.000 0.210 105 L C 2.743 179.559 176.870 -0.090 0.000 1.081 105 L CA 3.585 58.417 54.840 -0.013 0.000 0.752 105 L CB -0.584 41.500 42.059 0.042 0.000 0.896 105 L HN 0.699 nan 8.230 nan 0.000 0.433 106 E N -1.380 118.785 120.200 -0.059 0.000 2.274 106 E HA -0.191 4.159 4.350 0.000 0.000 0.194 106 E C 1.801 178.328 176.600 -0.121 0.000 0.996 106 E CA 1.177 57.532 56.400 -0.075 0.000 0.840 106 E CB -0.792 28.889 29.700 -0.032 0.000 0.772 106 E HN 0.599 nan 8.360 nan 0.000 0.491 107 D N 0.101 120.431 120.400 -0.117 0.000 2.178 107 D HA -0.024 4.616 4.640 0.000 0.000 0.202 107 D C 1.925 178.065 176.300 -0.266 0.000 0.974 107 D CA 0.434 54.356 54.000 -0.130 0.000 0.841 107 D CB -0.034 40.736 40.800 -0.050 0.000 0.953 107 D HN 0.435 nan 8.370 nan 0.000 0.478 108 L N 0.901 121.871 121.223 -0.422 0.000 2.191 108 L HA -0.140 4.200 4.340 0.000 0.000 0.212 108 L C 2.288 178.641 176.870 -0.862 0.000 1.103 108 L CA 0.967 55.365 54.840 -0.736 0.000 0.769 108 L CB -0.489 40.976 42.059 -0.990 0.000 0.908 108 L HN 0.167 nan 8.230 nan 0.000 0.438 109 K N 0.753 120.742 120.400 -0.685 0.000 2.362 109 K HA -0.152 4.168 4.320 0.000 0.000 0.200 109 K C 1.446 177.959 176.600 -0.145 0.000 1.046 109 K CA 1.065 57.182 56.287 -0.283 0.000 0.952 109 K CB -0.102 32.348 32.500 -0.084 0.000 0.753 109 K HN 0.325 nan 8.250 nan 0.000 0.466 110 K N 0.624 120.913 120.400 -0.186 0.000 2.393 110 K HA 0.148 4.468 4.320 0.000 0.000 0.193 110 K C 0.122 176.637 176.600 -0.142 0.000 1.026 110 K CA -0.118 56.095 56.287 -0.123 0.000 1.064 110 K CB 0.260 32.699 32.500 -0.101 0.000 0.833 110 K HN 0.070 nan 8.250 nan 0.000 0.521 111 I N 2.699 123.130 120.570 -0.233 0.000 2.471 111 I HA 0.067 4.237 4.170 0.000 0.000 0.286 111 I C 0.250 176.281 176.117 -0.144 0.000 1.079 111 I CA -0.337 60.801 61.300 -0.270 0.000 1.398 111 I CB 0.290 37.941 38.000 -0.582 0.000 1.403 111 I HN -0.103 nan 8.210 nan 0.000 0.530 112 K N 4.241 124.583 120.400 -0.097 0.000 2.110 112 K HA 0.304 4.624 4.320 0.000 0.000 0.263 112 K C -0.578 175.998 176.600 -0.040 0.000 0.975 112 K CA -0.939 55.320 56.287 -0.047 0.000 0.895 112 K CB 0.714 33.197 32.500 -0.029 0.000 1.060 112 K HN 0.410 nan 8.250 nan 0.000 0.448 113 D N -0.009 120.379 120.400 -0.019 0.000 2.571 113 D HA 0.185 4.825 4.640 0.000 0.000 0.231 113 D C 1.155 177.443 176.300 -0.020 0.000 1.133 113 D CA 2.288 56.275 54.000 -0.021 0.000 0.862 113 D CB 0.268 41.067 40.800 -0.002 0.000 1.179 113 D HN 0.705 nan 8.370 nan 0.000 0.474 114 G N 1.619 110.404 108.800 -0.025 0.000 2.195 114 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 114 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 114 G C 0.201 175.097 174.900 -0.008 0.000 0.984 114 G CA -0.224 44.867 45.100 -0.014 0.000 0.633 114 G HN 0.553 nan 8.290 nan 0.000 0.525 115 E N 1.105 121.303 120.200 -0.004 0.000 2.383 115 E HA 0.373 4.723 4.350 0.000 0.000 0.264 115 E C 0.389 176.998 176.600 0.015 0.000 1.050 115 E CA -0.154 56.254 56.400 0.013 0.000 0.896 115 E CB 0.653 30.375 29.700 0.035 0.000 0.982 115 E HN 0.332 nan 8.360 nan 0.000 0.424 116 K N 0.973 121.372 120.400 -0.003 0.000 2.295 116 K HA 0.279 4.599 4.320 0.000 0.000 0.270 116 K C -0.606 175.947 176.600 -0.078 0.000 1.011 116 K CA -0.299 55.963 56.287 -0.043 0.000 0.953 116 K CB 1.264 33.735 32.500 -0.049 0.000 0.956 116 K HN 0.143 nan 8.250 nan 0.000 0.477 117 V N 1.279 121.070 119.914 -0.205 0.000 2.709 117 V HA 0.607 4.727 4.120 0.000 0.000 0.308 117 V C -1.386 174.448 176.094 -0.433 0.000 1.062 117 V CA -0.555 61.493 62.300 -0.419 0.000 0.901 117 V CB 1.668 33.071 31.823 -0.700 0.000 1.003 117 V HN 0.877 nan 8.190 nan 0.000 0.425 118 A N 6.012 128.563 122.820 -0.448 0.000 2.288 118 A HA 0.794 5.114 4.320 0.000 0.000 0.320 118 A C -0.823 176.459 177.584 -0.503 0.000 1.217 118 A CA -0.482 51.318 52.037 -0.395 0.000 0.840 118 A CB 1.356 20.194 19.000 -0.271 0.000 1.179 118 A HN 1.024 nan 8.150 nan 0.000 0.504 119 V N 4.713 124.268 119.914 -0.599 0.000 2.347 119 V HA 0.561 4.681 4.120 0.000 0.000 0.280 119 V C -0.166 175.593 176.094 -0.558 0.000 1.021 119 V CA -0.615 61.284 62.300 -0.668 0.000 0.847 119 V CB 0.795 31.946 31.823 -1.121 0.000 0.990 119 V HN 0.919 nan 8.190 nan 0.000 0.444 120 R N 2.755 123.004 120.500 -0.418 0.000 2.837 120 R HA 0.571 4.911 4.340 0.000 0.000 0.271 120 R C -1.028 175.066 176.300 -0.343 0.000 0.993 120 R CA -0.972 54.914 56.100 -0.357 0.000 0.931 120 R CB 1.639 31.817 30.300 -0.202 0.000 1.206 120 R HN 0.450 nan 8.270 nan 0.000 0.474 121 F N 0.990 120.916 119.950 -0.039 0.000 2.529 121 F HA 0.284 4.811 4.527 0.000 0.000 0.365 121 F C 1.383 177.173 175.800 -0.017 0.000 1.102 121 F CA -0.251 57.743 58.000 -0.010 0.000 1.271 121 F CB 0.263 39.266 39.000 0.006 0.000 1.120 121 F HN 0.509 nan 8.300 nan 0.000 0.579 122 A N 2.162 125.089 122.820 0.178 0.000 2.483 122 A HA 0.242 4.562 4.320 0.000 0.000 0.238 122 A C 1.027 178.665 177.584 0.091 0.000 1.070 122 A CA -0.114 51.981 52.037 0.096 0.000 0.770 122 A CB 0.038 19.088 19.000 0.083 0.000 1.008 122 A HN 0.811 nan 8.150 nan 0.000 0.497 123 S N 0.069 115.800 115.700 0.052 0.000 2.558 123 S HA 0.123 4.593 4.470 0.000 0.000 0.217 123 S C 0.827 175.444 174.600 0.028 0.000 0.975 123 S CA 0.553 58.776 58.200 0.039 0.000 0.912 123 S CB -0.323 62.890 63.200 0.023 0.000 0.776 123 S HN 1.036 nan 8.310 nan 0.000 0.526 124 S N 0.000 115.717 115.700 0.029 0.000 2.498 124 S HA 0.000 4.470 4.470 0.000 0.000 0.327 124 S CA 0.000 58.213 58.200 0.021 0.000 1.107 124 S CB 0.000 63.209 63.200 0.015 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517