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 2dyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEVIFTENA PKPIGPYSQA IKAGNFLFIA GQIPIDPKTG EIVKGDIKDQ DATA SEQUENCE TRQVLENIKA ILEAAGYSLN DVIKVTVYLK DXNDFAKMNE VYAEYFGESK DATA SEQUENCE PARVAVEVSR LPKDVLIEIE AIAYKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 K N 1.954 122.390 120.400 0.061 0.000 2.174 2 K HA 0.420 4.740 4.320 0.000 0.000 0.275 2 K C -1.365 175.271 176.600 0.060 0.000 1.015 2 K CA -0.066 56.258 56.287 0.062 0.000 0.933 2 K CB 1.153 33.677 32.500 0.040 0.000 1.025 2 K HN 0.644 nan 8.250 nan 0.000 0.463 3 E N 2.839 123.081 120.200 0.070 0.000 2.321 3 E HA 0.138 4.488 4.350 0.000 0.000 0.281 3 E C -1.361 175.281 176.600 0.071 0.000 0.910 3 E CA -0.871 55.568 56.400 0.066 0.000 0.770 3 E CB 1.751 31.494 29.700 0.071 0.000 1.225 3 E HN 0.419 nan 8.360 nan 0.000 0.417 4 V N 1.959 121.913 119.914 0.067 0.000 2.498 4 V HA 0.515 4.635 4.120 0.000 0.000 0.279 4 V C -0.149 176.006 176.094 0.101 0.000 1.048 4 V CA -0.567 61.781 62.300 0.080 0.000 0.967 4 V CB 0.648 32.512 31.823 0.068 0.000 0.988 4 V HN 0.491 nan 8.190 nan 0.000 0.473 5 I N 6.303 126.938 120.570 0.109 0.000 2.336 5 I HA 0.603 4.773 4.170 0.000 0.000 0.292 5 I C -0.419 175.809 176.117 0.184 0.000 0.991 5 I CA -0.245 61.120 61.300 0.108 0.000 1.227 5 I CB 1.213 39.241 38.000 0.046 0.000 1.366 5 I HN 0.749 nan 8.210 nan 0.000 0.466 6 F N 5.571 125.534 119.950 0.022 0.000 2.569 6 F HA 0.716 5.243 4.527 -0.000 0.000 0.312 6 F C -0.406 175.406 175.800 0.021 0.000 1.109 6 F CA -0.307 57.706 58.000 0.023 0.000 0.919 6 F CB 1.911 40.924 39.000 0.022 0.000 1.211 6 F HN 0.410 nan 8.300 nan 0.000 0.446 7 T N 3.751 117.621 114.554 -1.140 0.000 2.900 7 T HA 0.310 4.660 4.350 0.000 0.000 0.303 7 T C 0.163 174.300 174.700 -0.938 0.000 1.142 7 T CA -0.485 61.145 62.100 -0.783 0.000 1.007 7 T CB 1.556 70.217 68.868 -0.346 0.000 1.156 7 T HN 0.673 nan 8.240 nan 0.000 0.490 8 E N 1.907 121.824 120.200 -0.471 0.000 2.299 8 E HA 0.021 4.371 4.350 0.000 0.000 0.193 8 E C 1.025 177.531 176.600 -0.155 0.000 0.998 8 E CA 0.445 56.700 56.400 -0.242 0.000 0.851 8 E CB 0.104 29.755 29.700 -0.081 0.000 0.795 8 E HN 0.518 nan 8.360 nan 0.000 0.492 9 N N 0.777 119.383 118.700 -0.158 0.000 2.449 9 N HA 0.074 4.814 4.740 0.000 0.000 0.191 9 N C 0.091 175.550 175.510 -0.084 0.000 1.161 9 N CA 0.176 53.171 53.050 -0.093 0.000 0.863 9 N CB 0.681 39.125 38.487 -0.071 0.000 0.980 9 N HN -0.005 nan 8.380 nan 0.000 0.458 10 A N 0.930 123.678 122.820 -0.119 0.000 2.413 10 A HA 0.664 4.984 4.320 0.000 0.000 0.307 10 A C -2.673 174.888 177.584 -0.038 0.000 1.087 10 A CA -1.624 50.369 52.037 -0.074 0.000 0.750 10 A CB 1.202 20.151 19.000 -0.085 0.000 1.296 10 A HN -0.165 nan 8.150 nan 0.000 0.423 11 P HA 0.035 nan 4.420 nan 0.000 0.265 11 P C -0.586 176.768 177.300 0.090 0.000 1.193 11 P CA -0.085 63.039 63.100 0.040 0.000 0.765 11 P CB 0.464 32.185 31.700 0.035 0.000 0.823 12 K N 5.589 126.070 120.400 0.135 0.000 2.368 12 K HA 0.146 4.466 4.320 0.000 0.000 0.282 12 K C -2.093 174.603 176.600 0.161 0.000 1.035 12 K CA -1.508 54.914 56.287 0.226 0.000 0.973 12 K CB -0.010 32.615 32.500 0.207 0.000 0.957 12 K HN 0.355 nan 8.250 nan 0.000 0.474 13 P HA 0.121 nan 4.420 nan 0.000 0.271 13 P C -0.418 176.955 177.300 0.122 0.000 1.220 13 P CA -0.306 62.882 63.100 0.147 0.000 0.768 13 P CB 0.562 32.367 31.700 0.176 0.000 0.848 14 I N 2.568 123.213 120.570 0.125 0.000 2.297 14 I HA 0.472 4.642 4.170 0.000 0.000 0.291 14 I C 1.267 177.483 176.117 0.165 0.000 1.033 14 I CA 0.543 61.908 61.300 0.108 0.000 1.253 14 I CB -0.137 37.912 38.000 0.081 0.000 1.396 14 I HN 0.808 nan 8.210 nan 0.000 0.476 15 G N 9.125 117.979 108.800 0.089 0.000 2.466 15 G HA2 -0.090 3.870 3.960 0.000 0.000 0.316 15 G HA3 -0.090 3.870 3.960 0.000 0.000 0.316 15 G C -2.514 172.306 174.900 -0.133 0.000 1.270 15 G CA -0.782 44.336 45.100 0.030 0.000 0.982 15 G HN 0.463 nan 8.290 nan 0.000 0.506 16 P HA 0.296 nan 4.420 nan 0.000 0.249 16 P C -0.889 175.915 177.300 -0.826 0.000 1.686 16 P CA 0.589 63.350 63.100 -0.565 0.000 0.873 16 P CB -0.796 30.571 31.700 -0.554 0.000 1.828 17 Y N -1.625 118.674 120.300 -0.002 0.000 2.665 17 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 17 Y C 0.701 176.615 175.900 0.023 0.000 1.085 17 Y CA -0.978 57.128 58.100 0.010 0.000 1.096 17 Y CB 1.502 39.971 38.460 0.015 0.000 1.301 17 Y HN -0.204 nan 8.280 nan 0.000 0.493 18 S N -0.631 115.204 115.700 0.225 0.000 2.632 18 S HA 0.237 4.707 4.470 0.000 0.000 0.289 18 S C 0.196 174.895 174.600 0.165 0.000 1.115 18 S CA -0.939 57.360 58.200 0.166 0.000 0.889 18 S CB 1.947 65.224 63.200 0.128 0.000 1.116 18 S HN 0.714 nan 8.310 nan 0.000 0.486 19 Q N 0.332 120.237 119.800 0.175 0.000 2.079 19 Q HA 0.154 4.494 4.340 0.000 0.000 0.200 19 Q C 0.488 176.549 176.000 0.101 0.000 0.974 19 Q CA 1.114 56.996 55.803 0.132 0.000 0.840 19 Q CB 0.013 28.825 28.738 0.124 0.000 0.898 19 Q HN 0.710 nan 8.270 nan 0.000 0.430 20 A N -0.167 122.716 122.820 0.105 0.000 2.601 20 A HA 0.671 4.991 4.320 0.000 0.000 0.291 20 A C -1.676 175.968 177.584 0.100 0.000 1.075 20 A CA -0.704 51.388 52.037 0.092 0.000 0.671 20 A CB 1.301 20.325 19.000 0.039 0.000 1.277 20 A HN 0.146 nan 8.150 nan 0.000 0.417 21 I N 0.649 121.294 120.570 0.125 0.000 2.569 21 I HA 0.385 4.555 4.170 0.000 0.000 0.290 21 I C -0.434 175.783 176.117 0.168 0.000 1.088 21 I CA -0.572 60.805 61.300 0.128 0.000 1.047 21 I CB 2.380 40.448 38.000 0.113 0.000 1.237 21 I HN 0.721 nan 8.210 nan 0.000 0.421 22 K N 5.172 125.647 120.400 0.125 0.000 2.253 22 K HA 0.725 5.045 4.320 0.000 0.000 0.277 22 K C -0.797 175.918 176.600 0.191 0.000 1.053 22 K CA -0.276 56.098 56.287 0.145 0.000 0.892 22 K CB 1.259 33.819 32.500 0.099 0.000 1.102 22 K HN 0.726 nan 8.250 nan 0.000 0.469 23 A N 4.288 127.282 122.820 0.290 0.000 2.323 23 A HA 0.666 4.986 4.320 0.000 0.000 0.305 23 A C 0.456 178.231 177.584 0.318 0.000 1.275 23 A CA 0.037 52.231 52.037 0.261 0.000 0.804 23 A CB 0.542 19.694 19.000 0.253 0.000 1.152 23 A HN 1.028 nan 8.150 nan 0.000 0.487 24 G N 2.550 111.485 108.800 0.226 0.000 2.550 24 G HA2 -0.311 3.649 3.960 0.000 0.000 0.277 24 G HA3 -0.311 3.649 3.960 0.000 0.000 0.277 24 G C 0.508 175.524 174.900 0.193 0.000 1.190 24 G CA 0.416 45.649 45.100 0.221 0.000 0.971 24 G HN 0.789 nan 8.290 nan 0.000 0.559 25 N N 0.560 119.351 118.700 0.153 0.000 2.398 25 N HA 0.224 4.964 4.740 0.000 0.000 0.188 25 N C 0.089 175.503 175.510 -0.159 0.000 1.122 25 N CA 0.450 53.435 53.050 -0.108 0.000 0.866 25 N CB 0.007 38.248 38.487 -0.411 0.000 0.970 25 N HN 0.304 nan 8.380 nan 0.000 0.462 26 F N 0.475 120.544 119.950 0.198 0.000 2.422 26 F HA 0.386 4.913 4.527 0.000 0.000 0.333 26 F C 0.238 176.071 175.800 0.056 0.000 1.095 26 F CA -1.062 57.020 58.000 0.136 0.000 1.038 26 F CB 1.334 40.394 39.000 0.100 0.000 1.156 26 F HN -0.195 nan 8.300 nan 0.000 0.483 27 L N 4.412 125.629 121.223 -0.010 0.000 2.316 27 L HA 0.516 4.856 4.340 0.000 0.000 0.280 27 L C -1.544 175.219 176.870 -0.179 0.000 1.006 27 L CA -0.411 54.323 54.840 -0.176 0.000 0.836 27 L CB 0.202 41.842 42.059 -0.699 0.000 1.221 27 L HN 0.366 nan 8.230 nan 0.000 0.418 28 F N 6.150 126.115 119.950 0.024 0.000 2.361 28 F HA 0.471 4.998 4.527 0.000 0.000 0.364 28 F C 0.268 176.076 175.800 0.013 0.000 1.120 28 F CA -0.349 57.674 58.000 0.038 0.000 1.102 28 F CB 0.791 39.821 39.000 0.050 0.000 1.183 28 F HN 0.273 nan 8.300 nan 0.000 0.476 29 I N 3.591 124.234 120.570 0.121 0.000 2.365 29 I HA 0.422 4.592 4.170 0.000 0.000 0.291 29 I C 0.512 176.692 176.117 0.104 0.000 1.004 29 I CA -0.677 60.672 61.300 0.083 0.000 1.311 29 I CB 1.199 39.220 38.000 0.035 0.000 1.401 29 I HN 0.634 nan 8.210 nan 0.000 0.491 30 A N 4.715 127.589 122.820 0.091 0.000 2.366 30 A HA 0.520 4.840 4.320 0.000 0.000 0.249 30 A C 0.715 178.337 177.584 0.062 0.000 1.084 30 A CA -0.125 51.956 52.037 0.072 0.000 0.794 30 A CB 0.062 19.096 19.000 0.056 0.000 1.034 30 A HN 0.860 nan 8.150 nan 0.000 0.491 31 G N 0.509 109.340 108.800 0.053 0.000 2.353 31 G HA2 0.441 4.401 3.960 0.000 0.000 0.239 31 G HA3 0.441 4.401 3.960 0.000 0.000 0.239 31 G C -0.241 174.687 174.900 0.046 0.000 1.295 31 G CA -0.141 45.001 45.100 0.069 0.000 0.884 31 G HN 0.633 nan 8.290 nan 0.000 0.537 32 Q N 0.267 120.101 119.800 0.056 0.000 2.309 32 Q HA 0.536 4.876 4.340 0.000 0.000 0.264 32 Q C 0.312 176.334 176.000 0.037 0.000 1.008 32 Q CA -0.556 55.270 55.803 0.037 0.000 0.853 32 Q CB 2.364 31.120 28.738 0.029 0.000 1.314 32 Q HN 0.708 nan 8.270 nan 0.000 0.448 33 I N -1.548 119.036 120.570 0.023 0.000 2.910 33 I HA 0.567 4.737 4.170 0.000 0.000 0.310 33 I C -2.117 174.008 176.117 0.013 0.000 1.043 33 I CA -2.866 58.446 61.300 0.020 0.000 1.053 33 I CB 2.375 40.382 38.000 0.012 0.000 1.242 33 I HN 0.257 nan 8.210 nan 0.000 0.452 34 P HA 0.207 nan 4.420 nan 0.000 0.237 34 P C -0.364 176.939 177.300 0.006 0.000 1.701 34 P CA 0.478 63.581 63.100 0.005 0.000 0.955 34 P CB -0.451 31.253 31.700 0.007 0.000 1.937 35 I N 1.170 121.744 120.570 0.007 0.000 2.315 35 I HA 0.173 4.343 4.170 0.000 0.000 0.291 35 I C 0.709 176.830 176.117 0.007 0.000 1.006 35 I CA -0.672 60.634 61.300 0.009 0.000 1.265 35 I CB 1.041 39.050 38.000 0.014 0.000 1.387 35 I HN -0.071 nan 8.210 nan 0.000 0.475 36 D N 10.087 130.491 120.400 0.007 0.000 2.338 36 D HA 0.098 4.738 4.640 0.000 0.000 0.255 36 D C -1.327 174.977 176.300 0.007 0.000 1.237 36 D CA -2.280 51.723 54.000 0.005 0.000 0.883 36 D CB 1.217 42.021 40.800 0.006 0.000 1.087 36 D HN 0.251 nan 8.370 nan 0.000 0.485 37 P HA -0.199 nan 4.420 nan 0.000 0.220 37 P C 0.653 177.959 177.300 0.010 0.000 1.144 37 P CA 1.259 64.362 63.100 0.006 0.000 0.800 37 P CB 0.462 32.157 31.700 -0.009 0.000 0.772 38 K N -0.969 119.435 120.400 0.007 0.000 2.067 38 K HA -0.009 4.311 4.320 0.000 0.000 0.203 38 K C 2.472 179.079 176.600 0.012 0.000 1.048 38 K CA 1.487 57.780 56.287 0.009 0.000 0.954 38 K CB -0.793 31.710 32.500 0.006 0.000 0.737 38 K HN 0.026 nan 8.250 nan 0.000 0.444 39 T N -0.964 113.596 114.554 0.011 0.000 2.942 39 T HA 0.023 4.373 4.350 0.000 0.000 0.265 39 T C 1.272 175.980 174.700 0.014 0.000 1.062 39 T CA 1.346 63.453 62.100 0.011 0.000 1.139 39 T CB -0.231 68.642 68.868 0.010 0.000 0.883 39 T HN 0.519 nan 8.240 nan 0.000 0.468 40 G N 1.534 110.343 108.800 0.016 0.000 2.157 40 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 40 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 40 G C -0.094 174.816 174.900 0.017 0.000 0.979 40 G CA 0.538 45.650 45.100 0.019 0.000 0.650 40 G HN 0.802 nan 8.290 nan 0.000 0.529 41 E N -0.050 120.158 120.200 0.014 0.000 2.423 41 E HA 0.669 5.019 4.350 0.000 0.000 0.269 41 E C 0.768 177.375 176.600 0.010 0.000 0.948 41 E CA -1.113 55.294 56.400 0.012 0.000 0.802 41 E CB 1.486 31.192 29.700 0.011 0.000 1.339 41 E HN 0.776 nan 8.360 nan 0.000 0.445 42 I N -0.403 120.173 120.570 0.010 0.000 2.836 42 I HA 0.222 4.392 4.170 0.000 0.000 0.285 42 I C 0.759 176.881 176.117 0.008 0.000 1.174 42 I CA -1.050 60.255 61.300 0.009 0.000 1.405 42 I CB 0.552 38.557 38.000 0.009 0.000 1.385 42 I HN 0.418 nan 8.210 nan 0.000 0.594 43 V N 1.982 121.900 119.914 0.008 0.000 3.441 43 V HA 0.277 4.397 4.120 0.000 0.000 0.300 43 V C 1.645 177.744 176.094 0.008 0.000 1.062 43 V CA -0.318 61.987 62.300 0.008 0.000 1.064 43 V CB 0.613 32.440 31.823 0.007 0.000 1.197 43 V HN 1.051 nan 8.190 nan 0.000 0.451 44 K N 1.487 121.892 120.400 0.009 0.000 2.248 44 K HA -0.247 4.073 4.320 0.000 0.000 0.216 44 K C 1.260 177.865 176.600 0.009 0.000 0.902 44 K CA 3.667 59.959 56.287 0.009 0.000 0.975 44 K CB -1.346 31.160 32.500 0.010 0.000 1.016 44 K HN 2.253 nan 8.250 nan 0.000 0.508 45 G N -0.805 108.001 108.800 0.010 0.000 2.321 45 G HA2 -0.120 3.840 3.960 0.000 0.000 0.174 45 G HA3 -0.120 3.840 3.960 0.000 0.000 0.174 45 G C -0.827 174.079 174.900 0.011 0.000 1.008 45 G CA 0.209 45.315 45.100 0.010 0.000 0.739 45 G HN 0.681 nan 8.290 nan 0.000 0.502 46 D N -0.070 120.337 120.400 0.012 0.000 2.198 46 D HA 0.569 5.209 4.640 0.000 0.000 0.247 46 D C 1.547 177.856 176.300 0.016 0.000 1.010 46 D CA -0.718 53.290 54.000 0.013 0.000 0.880 46 D CB 1.160 41.968 40.800 0.013 0.000 1.209 46 D HN -0.005 nan 8.370 nan 0.000 0.451 47 I N 3.262 123.842 120.570 0.017 0.000 2.194 47 I HA -0.201 3.969 4.170 0.000 0.000 0.246 47 I C 2.033 178.165 176.117 0.024 0.000 1.093 47 I CA 1.721 63.033 61.300 0.021 0.000 1.355 47 I CB -0.321 37.692 38.000 0.021 0.000 1.046 47 I HN 0.594 nan 8.210 nan 0.000 0.413 48 K N 0.207 120.622 120.400 0.024 0.000 2.009 48 K HA -0.235 4.085 4.320 0.000 0.000 0.210 48 K C 1.806 178.421 176.600 0.025 0.000 1.049 48 K CA 2.145 58.450 56.287 0.029 0.000 0.929 48 K CB -0.414 32.103 32.500 0.028 0.000 0.714 48 K HN 0.392 nan 8.250 nan 0.000 0.440 49 D N 0.643 121.055 120.400 0.020 0.000 2.144 49 D HA -0.136 4.504 4.640 0.000 0.000 0.200 49 D C 2.114 178.419 176.300 0.009 0.000 0.978 49 D CA 0.997 55.007 54.000 0.016 0.000 0.833 49 D CB 0.033 40.841 40.800 0.014 0.000 0.961 49 D HN 0.402 nan 8.370 nan 0.000 0.470 50 Q N 0.018 119.824 119.800 0.011 0.000 2.083 50 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 50 Q C 2.077 178.078 176.000 0.002 0.000 0.969 50 Q CA 1.056 56.864 55.803 0.008 0.000 0.838 50 Q CB -0.104 28.643 28.738 0.014 0.000 0.900 50 Q HN 0.222 nan 8.270 nan 0.000 0.436 51 T N 0.797 115.355 114.554 0.008 0.000 2.867 51 T HA -0.135 4.215 4.350 0.000 0.000 0.268 51 T C 1.749 176.414 174.700 -0.058 0.000 1.057 51 T CA 1.242 63.343 62.100 0.002 0.000 1.136 51 T CB -0.098 68.792 68.868 0.037 0.000 0.874 51 T HN 0.200 nan 8.240 nan 0.000 0.466 52 R N 0.907 121.382 120.500 -0.043 0.000 2.066 52 R HA -0.082 4.258 4.340 0.000 0.000 0.232 52 R C 2.571 178.812 176.300 -0.099 0.000 1.131 52 R CA 1.381 57.438 56.100 -0.071 0.000 0.955 52 R CB -0.309 29.999 30.300 0.012 0.000 0.851 52 R HN 0.152 nan 8.270 nan 0.000 0.432 53 Q N 0.059 119.831 119.800 -0.047 0.000 2.061 53 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 53 Q C 1.928 177.891 176.000 -0.061 0.000 0.984 53 Q CA 2.198 57.978 55.803 -0.038 0.000 0.846 53 Q CB -0.348 28.381 28.738 -0.015 0.000 0.902 53 Q HN 0.266 nan 8.270 nan 0.000 0.421 54 V N 0.067 119.944 119.914 -0.062 0.000 2.287 54 V HA -0.261 3.860 4.120 0.000 0.000 0.248 54 V C 2.152 178.176 176.094 -0.116 0.000 1.053 54 V CA 1.604 63.871 62.300 -0.055 0.000 1.027 54 V CB -0.613 31.199 31.823 -0.019 0.000 0.646 54 V HN 0.317 nan 8.190 nan 0.000 0.447 55 L N -0.135 120.938 121.223 -0.250 0.000 2.083 55 L HA -0.152 4.188 4.340 0.000 0.000 0.209 55 L C 2.433 179.077 176.870 -0.376 0.000 1.083 55 L CA 1.679 56.229 54.840 -0.484 0.000 0.752 55 L CB -1.073 40.314 42.059 -1.119 0.000 0.899 55 L HN 0.427 nan 8.230 nan 0.000 0.433 56 E N -0.836 119.222 120.200 -0.237 0.000 2.110 56 E HA -0.198 4.152 4.350 0.000 0.000 0.193 56 E C 1.852 178.432 176.600 -0.032 0.000 0.988 56 E CA 0.968 57.340 56.400 -0.047 0.000 0.804 56 E CB -0.122 29.579 29.700 0.001 0.000 0.745 56 E HN 0.501 nan 8.360 nan 0.000 0.458 57 N N 1.087 119.759 118.700 -0.047 0.000 2.084 57 N HA -0.118 4.622 4.740 0.000 0.000 0.190 57 N C 1.936 177.434 175.510 -0.020 0.000 1.030 57 N CA 0.910 53.943 53.050 -0.028 0.000 0.849 57 N CB -0.259 38.216 38.487 -0.020 0.000 1.012 57 N HN 0.167 nan 8.380 nan 0.000 0.423 58 I N 1.227 121.784 120.570 -0.021 0.000 2.208 58 I HA -0.274 3.896 4.170 0.000 0.000 0.245 58 I C 2.449 178.581 176.117 0.025 0.000 1.097 58 I CA 1.109 62.416 61.300 0.011 0.000 1.363 58 I CB -0.225 37.797 38.000 0.037 0.000 1.051 58 I HN 0.176 nan 8.210 nan 0.000 0.413 59 K N 1.165 121.577 120.400 0.020 0.000 2.063 59 K HA -0.228 4.092 4.320 0.000 0.000 0.208 59 K C 2.213 178.830 176.600 0.029 0.000 1.048 59 K CA 1.652 57.969 56.287 0.051 0.000 0.928 59 K CB -0.107 32.448 32.500 0.092 0.000 0.713 59 K HN 0.316 nan 8.250 nan 0.000 0.442 60 A N 1.456 124.280 122.820 0.006 0.000 1.883 60 A HA -0.173 4.147 4.320 0.000 0.000 0.217 60 A C 2.108 179.676 177.584 -0.027 0.000 1.186 60 A CA 1.628 53.655 52.037 -0.017 0.000 0.624 60 A CB -0.612 18.365 19.000 -0.038 0.000 0.822 60 A HN 0.325 nan 8.150 nan 0.000 0.444 61 I N -0.412 120.141 120.570 -0.028 0.000 2.163 61 I HA -0.288 3.882 4.170 0.000 0.000 0.243 61 I C 2.480 178.584 176.117 -0.023 0.000 1.085 61 I CA 1.239 62.518 61.300 -0.034 0.000 1.347 61 I CB -0.430 37.556 38.000 -0.023 0.000 1.044 61 I HN 0.308 nan 8.210 nan 0.000 0.408 62 L N 0.363 121.586 121.223 0.000 0.000 1.990 62 L HA -0.286 4.054 4.340 0.000 0.000 0.213 62 L C 2.590 179.502 176.870 0.071 0.000 1.072 62 L CA 1.731 56.589 54.840 0.030 0.000 0.755 62 L CB -0.590 41.523 42.059 0.090 0.000 0.889 62 L HN 0.269 nan 8.230 nan 0.000 0.432 63 E N -0.436 119.795 120.200 0.051 0.000 2.118 63 E HA -0.255 4.095 4.350 0.000 0.000 0.195 63 E C 2.193 178.814 176.600 0.034 0.000 0.992 63 E CA 1.222 57.649 56.400 0.044 0.000 0.804 63 E CB -0.145 29.567 29.700 0.019 0.000 0.741 63 E HN 0.524 nan 8.360 nan 0.000 0.458 64 A N 0.757 123.582 122.820 0.008 0.000 1.969 64 A HA -0.027 4.293 4.320 0.000 0.000 0.218 64 A C 2.156 179.758 177.584 0.030 0.000 1.169 64 A CA 1.465 53.501 52.037 -0.002 0.000 0.635 64 A CB -0.243 18.730 19.000 -0.044 0.000 0.810 64 A HN 0.273 nan 8.150 nan 0.000 0.445 65 A N -1.751 121.095 122.820 0.044 0.000 2.307 65 A HA 0.440 4.760 4.320 0.000 0.000 0.218 65 A C 1.601 179.327 177.584 0.237 0.000 1.228 65 A CA 1.012 53.099 52.037 0.083 0.000 0.857 65 A CB -0.901 18.063 19.000 -0.060 0.000 0.897 65 A HN 1.839 nan 8.150 nan 0.000 0.495 66 G N -1.845 107.067 108.800 0.186 0.000 2.147 66 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 66 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 66 G C -0.079 174.932 174.900 0.185 0.000 1.005 66 G CA 0.507 45.700 45.100 0.156 0.000 0.713 66 G HN 0.525 nan 8.290 nan 0.000 0.515 67 Y N 0.168 120.459 120.300 -0.016 0.000 2.602 67 Y HA 0.678 5.228 4.550 -0.000 0.000 0.330 67 Y C 0.942 176.839 175.900 -0.004 0.000 1.114 67 Y CA -0.306 57.784 58.100 -0.018 0.000 1.182 67 Y CB 2.081 40.533 38.460 -0.012 0.000 1.305 67 Y HN 0.451 nan 8.280 nan 0.000 0.502 68 S N -0.354 115.436 115.700 0.151 0.000 2.709 68 S HA 0.348 4.818 4.470 0.000 0.000 0.302 68 S C -0.042 174.640 174.600 0.137 0.000 1.127 68 S CA -0.730 57.528 58.200 0.097 0.000 0.905 68 S CB 1.210 64.431 63.200 0.035 0.000 1.151 68 S HN 0.503 nan 8.310 nan 0.000 0.510 69 L N 1.948 123.238 121.223 0.111 0.000 2.083 69 L HA -0.043 4.297 4.340 0.000 0.000 0.209 69 L C 2.281 179.288 176.870 0.229 0.000 1.083 69 L CA 1.654 56.603 54.840 0.183 0.000 0.752 69 L CB -1.191 40.893 42.059 0.041 0.000 0.899 69 L HN 0.868 nan 8.230 nan 0.000 0.433 70 N N -1.667 117.111 118.700 0.131 0.000 2.571 70 N HA -0.136 4.604 4.740 0.000 0.000 0.189 70 N C 0.534 176.106 175.510 0.103 0.000 1.154 70 N CA 0.649 53.769 53.050 0.117 0.000 0.907 70 N CB -0.194 38.330 38.487 0.063 0.000 0.977 70 N HN 0.334 nan 8.380 nan 0.000 0.449 71 D N 0.624 121.097 120.400 0.120 0.000 2.354 71 D HA 0.085 4.725 4.640 0.000 0.000 0.209 71 D C 0.185 176.576 176.300 0.151 0.000 1.015 71 D CA 0.031 54.100 54.000 0.115 0.000 0.867 71 D CB 0.571 41.432 40.800 0.103 0.000 0.933 71 D HN 0.002 nan 8.370 nan 0.000 0.520 72 V N 2.751 122.751 119.914 0.144 0.000 2.529 72 V HA -0.002 4.119 4.120 0.000 0.000 0.292 72 V C 1.736 177.822 176.094 -0.013 0.000 1.028 72 V CA 0.265 62.594 62.300 0.049 0.000 1.074 72 V CB 0.812 32.613 31.823 -0.036 0.000 0.958 72 V HN 0.110 nan 8.190 nan 0.000 0.481 73 I N 1.503 122.065 120.570 -0.013 0.000 4.032 73 I HA 0.456 4.626 4.170 0.000 0.000 0.313 73 I C 0.759 176.841 176.117 -0.058 0.000 1.272 73 I CA 0.301 61.590 61.300 -0.019 0.000 1.307 73 I CB 0.316 38.330 38.000 0.023 0.000 1.155 73 I HN 0.454 nan 8.210 nan 0.000 0.431 74 K N 1.580 121.933 120.400 -0.078 0.000 2.513 74 K HA 0.705 5.025 4.320 0.000 0.000 0.251 74 K C -1.770 174.763 176.600 -0.112 0.000 0.939 74 K CA -0.571 55.666 56.287 -0.083 0.000 0.793 74 K CB 3.274 35.745 32.500 -0.047 0.000 1.241 74 K HN -0.023 nan 8.250 nan 0.000 0.431 75 V N 2.276 122.123 119.914 -0.112 0.000 2.709 75 V HA 0.454 4.574 4.120 0.000 0.000 0.308 75 V C -0.804 175.244 176.094 -0.078 0.000 1.062 75 V CA -0.714 61.530 62.300 -0.093 0.000 0.901 75 V CB 2.221 33.984 31.823 -0.100 0.000 1.003 75 V HN 0.840 nan 8.190 nan 0.000 0.425 76 T N 3.705 118.204 114.554 -0.091 0.000 2.824 76 T HA 0.639 4.989 4.350 0.000 0.000 0.282 76 T C -0.651 173.881 174.700 -0.280 0.000 0.993 76 T CA -0.402 61.568 62.100 -0.217 0.000 0.967 76 T CB 1.649 70.365 68.868 -0.252 0.000 0.960 76 T HN 0.380 nan 8.240 nan 0.000 0.441 77 V N 4.178 123.883 119.914 -0.349 0.000 2.448 77 V HA 0.464 4.584 4.120 0.000 0.000 0.295 77 V C -1.305 174.576 176.094 -0.355 0.000 1.025 77 V CA -0.982 61.171 62.300 -0.245 0.000 0.859 77 V CB 0.908 32.662 31.823 -0.115 0.000 0.988 77 V HN 0.814 nan 8.190 nan 0.000 0.431 78 Y N 5.225 125.529 120.300 0.007 0.000 2.328 78 Y HA 0.738 5.288 4.550 -0.000 0.000 0.337 78 Y C -0.265 175.635 175.900 0.001 0.000 0.966 78 Y CA -0.779 57.321 58.100 0.000 0.000 1.136 78 Y CB 1.473 39.932 38.460 -0.001 0.000 1.170 78 Y HN 0.423 nan 8.280 nan 0.000 0.470 79 L N 2.633 123.932 121.223 0.127 0.000 2.303 79 L HA 0.499 4.839 4.340 0.000 0.000 0.266 79 L C -0.028 176.882 176.870 0.066 0.000 1.011 79 L CA -1.219 53.666 54.840 0.075 0.000 0.818 79 L CB 1.649 43.729 42.059 0.035 0.000 1.326 79 L HN 0.450 nan 8.230 nan 0.000 0.435 80 K N 1.563 121.989 120.400 0.044 0.000 2.403 80 K HA 0.385 4.705 4.320 0.000 0.000 0.235 80 K C -1.208 175.406 176.600 0.022 0.000 1.142 80 K CA -0.112 56.194 56.287 0.031 0.000 1.114 80 K CB -0.364 32.150 32.500 0.023 0.000 1.777 80 K HN 0.722 nan 8.250 nan 0.000 0.424 84 D N -0.938 119.465 120.400 0.004 0.000 2.462 84 D HA 0.502 5.142 4.640 0.000 0.000 0.221 84 D C 0.956 177.257 176.300 0.003 0.000 1.173 84 D CA 0.670 54.674 54.000 0.006 0.000 0.831 84 D CB -0.798 40.009 40.800 0.011 0.000 1.001 84 D HN 1.508 nan 8.370 nan 0.000 0.499 85 F N -0.032 119.915 119.950 -0.005 0.000 2.798 85 F HA 0.663 5.190 4.527 0.000 0.000 0.324 85 F C 1.561 177.349 175.800 -0.020 0.000 1.210 85 F CA 0.427 58.417 58.000 -0.018 0.000 1.379 85 F CB -0.826 38.158 39.000 -0.027 0.000 1.368 85 F HN 0.624 nan 8.300 nan 0.000 0.565 86 A N -0.728 122.087 122.820 -0.008 0.000 1.817 86 A HA 0.417 4.737 4.320 0.000 0.000 0.204 86 A C 2.017 179.607 177.584 0.010 0.000 1.741 86 A CA 1.015 53.050 52.037 -0.004 0.000 1.196 86 A CB -0.844 18.155 19.000 -0.001 0.000 1.211 86 A HN 0.780 nan 8.150 nan 0.000 0.450 87 K N -0.031 120.378 120.400 0.016 0.000 2.103 87 K HA 0.122 4.442 4.320 0.000 0.000 0.204 87 K C 1.945 178.571 176.600 0.043 0.000 1.052 87 K CA 1.670 57.974 56.287 0.028 0.000 0.945 87 K CB -0.865 31.650 32.500 0.025 0.000 0.722 87 K HN 0.438 nan 8.250 nan 0.000 0.443 88 M N 1.889 121.511 119.600 0.037 0.000 2.108 88 M HA -0.219 4.261 4.480 0.000 0.000 0.257 88 M C 1.202 177.559 176.300 0.096 0.000 1.071 88 M CA 1.979 57.313 55.300 0.057 0.000 1.093 88 M CB -0.826 31.791 32.600 0.028 0.000 1.345 88 M HN 0.425 nan 8.290 nan 0.000 0.403 89 N N 0.578 119.308 118.700 0.050 0.000 2.244 89 N HA -0.177 4.563 4.740 0.000 0.000 0.183 89 N C 1.613 177.208 175.510 0.142 0.000 1.016 89 N CA 1.423 54.514 53.050 0.069 0.000 0.866 89 N CB -0.363 38.123 38.487 -0.002 0.000 0.980 89 N HN 0.589 nan 8.380 nan 0.000 0.430 90 E N 0.708 120.968 120.200 0.101 0.000 2.077 90 E HA -0.111 4.239 4.350 0.000 0.000 0.193 90 E C 1.717 178.393 176.600 0.127 0.000 0.989 90 E CA 0.930 57.388 56.400 0.096 0.000 0.800 90 E CB 0.231 29.969 29.700 0.064 0.000 0.746 90 E HN 0.011 nan 8.360 nan 0.000 0.452 91 V N 0.364 120.362 119.914 0.140 0.000 2.379 91 V HA -0.209 3.911 4.120 0.000 0.000 0.245 91 V C 2.073 178.304 176.094 0.228 0.000 1.044 91 V CA 1.733 64.130 62.300 0.161 0.000 1.036 91 V CB -0.682 31.208 31.823 0.112 0.000 0.664 91 V HN 0.396 nan 8.190 nan 0.000 0.453 92 Y N 1.609 121.967 120.300 0.096 0.000 2.207 92 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 92 Y C 2.373 178.378 175.900 0.175 0.000 1.156 92 Y CA 1.339 59.519 58.100 0.134 0.000 1.182 92 Y CB -0.420 38.122 38.460 0.136 0.000 0.979 92 Y HN 0.170 nan 8.280 nan 0.000 0.521 93 A N -0.022 123.009 122.820 0.352 0.000 1.969 93 A HA -0.178 4.142 4.320 0.000 0.000 0.218 93 A C 2.032 179.679 177.584 0.106 0.000 1.169 93 A CA 1.681 53.864 52.037 0.243 0.000 0.635 93 A CB -0.614 18.489 19.000 0.172 0.000 0.810 93 A HN 0.624 nan 8.150 nan 0.000 0.445 94 E N -1.339 118.910 120.200 0.081 0.000 2.085 94 E HA -0.219 4.131 4.350 0.000 0.000 0.194 94 E C 1.596 178.050 176.600 -0.244 0.000 0.994 94 E CA 1.734 58.095 56.400 -0.066 0.000 0.801 94 E CB -0.286 29.373 29.700 -0.068 0.000 0.743 94 E HN 0.841 nan 8.360 nan 0.000 0.453 95 Y N -1.817 118.273 120.300 -0.350 0.000 2.397 95 Y HA 0.039 4.589 4.550 0.000 0.000 0.292 95 Y C 1.151 176.552 175.900 -0.833 0.000 1.115 95 Y CA 0.464 58.150 58.100 -0.690 0.000 1.208 95 Y CB 0.400 38.218 38.460 -1.070 0.000 1.046 95 Y HN 0.004 nan 8.280 nan 0.000 0.552 96 F N -2.062 117.870 119.950 -0.029 0.000 2.781 96 F HA 0.394 4.921 4.527 0.000 0.000 0.322 96 F C 1.939 177.778 175.800 0.066 0.000 1.108 96 F CA -0.448 57.534 58.000 -0.029 0.000 1.179 96 F CB -0.368 38.538 39.000 -0.158 0.000 1.072 96 F HN -0.092 nan 8.300 nan 0.000 0.545 97 G N 0.060 108.970 108.800 0.184 0.000 2.475 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 97 G C 1.687 176.656 174.900 0.116 0.000 1.125 97 G CA 1.192 46.383 45.100 0.152 0.000 0.755 97 G HN 0.311 nan 8.290 nan 0.000 0.565 98 E N 0.985 121.241 120.200 0.093 0.000 2.057 98 E HA -0.079 4.271 4.350 0.000 0.000 0.190 98 E C 2.864 179.515 176.600 0.086 0.000 0.969 98 E CA 1.213 57.656 56.400 0.070 0.000 0.812 98 E CB -0.316 29.408 29.700 0.039 0.000 0.777 98 E HN 0.444 nan 8.360 nan 0.000 0.455 99 S N 0.710 116.479 115.700 0.115 0.000 2.474 99 S HA -0.048 4.422 4.470 0.000 0.000 0.235 99 S C 0.560 175.222 174.600 0.102 0.000 0.997 99 S CA 0.411 58.676 58.200 0.108 0.000 0.949 99 S CB -0.396 62.884 63.200 0.134 0.000 0.766 99 S HN 0.231 nan 8.310 nan 0.000 0.517 100 K N 1.746 122.230 120.400 0.140 0.000 5.163 100 K HA -0.120 4.200 4.320 0.000 0.000 0.320 100 K C -2.735 173.901 176.600 0.060 0.000 0.822 100 K CA 0.259 56.619 56.287 0.123 0.000 0.981 100 K CB -1.253 31.300 32.500 0.089 0.000 1.877 100 K HN 0.431 nan 8.250 nan 0.000 0.400 101 P HA 0.128 nan 4.420 nan 0.000 0.274 101 P C -0.545 176.732 177.300 -0.039 0.000 1.237 101 P CA -0.581 62.480 63.100 -0.065 0.000 0.793 101 P CB 0.787 32.340 31.700 -0.245 0.000 0.977 102 A N 2.304 125.096 122.820 -0.046 0.000 2.511 102 A HA 0.233 4.553 4.320 0.000 0.000 0.242 102 A C 0.403 177.953 177.584 -0.056 0.000 1.069 102 A CA 0.340 52.352 52.037 -0.041 0.000 0.763 102 A CB -0.334 18.643 19.000 -0.038 0.000 1.001 102 A HN 0.421 nan 8.150 nan 0.000 0.498 103 R N 1.161 121.626 120.500 -0.059 0.000 2.854 103 R HA 0.706 5.046 4.340 0.000 0.000 0.271 103 R C -1.930 174.313 176.300 -0.096 0.000 0.996 103 R CA -0.572 55.478 56.100 -0.084 0.000 0.961 103 R CB 2.177 32.408 30.300 -0.115 0.000 1.182 103 R HN 0.517 nan 8.270 nan 0.000 0.479 104 V N 1.675 121.514 119.914 -0.124 0.000 2.567 104 V HA 0.524 4.644 4.120 0.000 0.000 0.298 104 V C -1.003 174.983 176.094 -0.180 0.000 1.047 104 V CA -0.728 61.492 62.300 -0.133 0.000 0.880 104 V CB 1.701 33.447 31.823 -0.128 0.000 1.009 104 V HN 0.882 nan 8.190 nan 0.000 0.429 105 A N 4.488 127.216 122.820 -0.154 0.000 2.343 105 A HA 0.956 5.276 4.320 0.000 0.000 0.316 105 A C -1.190 176.325 177.584 -0.116 0.000 1.104 105 A CA -0.653 51.289 52.037 -0.159 0.000 0.768 105 A CB 1.988 20.902 19.000 -0.143 0.000 1.213 105 A HN 1.029 nan 8.150 nan 0.000 0.456 106 V N 2.008 121.856 119.914 -0.111 0.000 3.087 106 V HA 0.552 4.672 4.120 0.000 0.000 0.306 106 V C -1.203 174.900 176.094 0.014 0.000 1.187 106 V CA -0.586 61.691 62.300 -0.037 0.000 0.999 106 V CB 2.370 34.185 31.823 -0.013 0.000 1.049 106 V HN 1.024 nan 8.190 nan 0.000 0.431 107 E N 2.909 123.127 120.200 0.030 0.000 2.179 107 E HA 0.660 5.010 4.350 0.000 0.000 0.275 107 E C -0.540 176.097 176.600 0.062 0.000 0.945 107 E CA -0.416 56.011 56.400 0.046 0.000 0.792 107 E CB 2.165 31.878 29.700 0.022 0.000 1.125 107 E HN 0.730 nan 8.360 nan 0.000 0.397 108 V N -0.511 119.446 119.914 0.072 0.000 3.221 108 V HA 0.487 4.607 4.120 0.000 0.000 0.305 108 V C 0.654 176.764 176.094 0.026 0.000 1.263 108 V CA -0.513 61.819 62.300 0.054 0.000 1.048 108 V CB 1.396 33.257 31.823 0.062 0.000 1.203 108 V HN 0.612 nan 8.190 nan 0.000 0.476 109 S N -0.320 115.387 115.700 0.011 0.000 2.309 109 S HA 0.233 4.703 4.470 0.000 0.000 0.206 109 S C 0.822 175.420 174.600 -0.003 0.000 1.028 109 S CA 0.950 59.151 58.200 0.002 0.000 0.972 109 S CB -0.235 62.962 63.200 -0.005 0.000 0.961 109 S HN 0.773 nan 8.310 nan 0.000 0.449 110 R N 0.079 120.570 120.500 -0.015 0.000 2.740 110 R HA 0.659 4.999 4.340 0.000 0.000 0.282 110 R C -1.701 174.577 176.300 -0.037 0.000 0.969 110 R CA -0.445 55.643 56.100 -0.019 0.000 0.918 110 R CB 0.880 31.168 30.300 -0.020 0.000 1.175 110 R HN 0.239 nan 8.270 nan 0.000 0.464 111 L N 3.062 124.267 121.223 -0.030 0.000 2.301 111 L HA 0.586 4.926 4.340 0.000 0.000 0.264 111 L C -2.173 174.673 176.870 -0.039 0.000 1.016 111 L CA -2.709 52.103 54.840 -0.047 0.000 0.821 111 L CB 2.309 44.356 42.059 -0.020 0.000 1.346 111 L HN 0.541 nan 8.230 nan 0.000 0.429 112 P HA -0.023 nan 4.420 nan 0.000 0.260 112 P C -0.546 176.743 177.300 -0.018 0.000 1.172 112 P CA 0.308 63.386 63.100 -0.037 0.000 0.760 112 P CB 0.289 31.963 31.700 -0.044 0.000 0.773 113 K N 2.307 122.700 120.400 -0.013 0.000 3.349 113 K HA -0.244 4.077 4.320 0.000 0.000 0.310 113 K C 0.366 176.964 176.600 -0.003 0.000 1.267 113 K CA 1.234 57.518 56.287 -0.005 0.000 0.920 113 K CB -2.353 30.147 32.500 -0.000 0.000 1.240 113 K HN 0.620 nan 8.250 nan 0.000 0.453 114 D N -2.098 118.299 120.400 -0.006 0.000 3.041 114 D HA -0.177 4.463 4.640 0.000 0.000 0.220 114 D C 0.303 176.605 176.300 0.003 0.000 1.157 114 D CA 1.170 55.169 54.000 -0.002 0.000 0.876 114 D CB -1.516 39.284 40.800 -0.001 0.000 1.107 114 D HN 0.379 nan 8.370 nan 0.000 0.422 115 V N -2.091 117.826 119.914 0.004 0.000 3.681 115 V HA 0.079 4.199 4.120 0.000 0.000 0.298 115 V C 2.034 178.138 176.094 0.016 0.000 1.097 115 V CA -0.147 62.159 62.300 0.011 0.000 1.125 115 V CB 0.532 32.363 31.823 0.013 0.000 1.140 115 V HN 0.115 nan 8.190 nan 0.000 0.476 116 L N 0.549 121.785 121.223 0.021 0.000 2.463 116 L HA 0.517 4.857 4.340 0.000 0.000 0.219 116 L C 0.678 177.572 176.870 0.040 0.000 1.088 116 L CA 0.689 55.545 54.840 0.026 0.000 0.849 116 L CB 0.389 42.461 42.059 0.023 0.000 1.012 116 L HN 0.693 nan 8.230 nan 0.000 0.468 117 I N -0.532 120.065 120.570 0.046 0.000 2.827 117 I HA 0.318 4.488 4.170 0.000 0.000 0.298 117 I C -1.659 174.505 176.117 0.079 0.000 1.235 117 I CA -0.391 60.950 61.300 0.068 0.000 1.021 117 I CB 2.864 40.899 38.000 0.059 0.000 1.259 117 I HN -0.081 nan 8.210 nan 0.000 0.427 118 E N 7.506 127.784 120.200 0.130 0.000 2.290 118 E HA 0.561 4.911 4.350 0.000 0.000 0.274 118 E C -1.985 174.741 176.600 0.210 0.000 0.889 118 E CA -0.615 55.873 56.400 0.147 0.000 0.760 118 E CB 2.076 31.854 29.700 0.130 0.000 1.206 118 E HN 0.586 nan 8.360 nan 0.000 0.419 119 I N 3.410 124.070 120.570 0.150 0.000 2.608 119 I HA 0.342 4.512 4.170 0.000 0.000 0.295 119 I C -0.499 175.692 176.117 0.124 0.000 1.049 119 I CA -0.855 60.525 61.300 0.133 0.000 1.063 119 I CB 2.085 40.157 38.000 0.119 0.000 1.248 119 I HN 0.561 nan 8.210 nan 0.000 0.424 120 E N 4.938 125.206 120.200 0.112 0.000 2.277 120 E HA 0.905 5.255 4.350 0.000 0.000 0.266 120 E C -1.350 175.278 176.600 0.048 0.000 0.901 120 E CA -1.001 55.459 56.400 0.100 0.000 0.782 120 E CB 2.708 32.497 29.700 0.148 0.000 1.228 120 E HN 0.648 nan 8.360 nan 0.000 0.424 121 A N 2.173 125.015 122.820 0.036 0.000 2.594 121 A HA 0.704 5.024 4.320 0.000 0.000 0.291 121 A C -1.309 176.253 177.584 -0.036 0.000 1.105 121 A CA -0.896 51.132 52.037 -0.016 0.000 0.694 121 A CB 1.264 20.248 19.000 -0.027 0.000 1.291 121 A HN 0.607 nan 8.150 nan 0.000 0.410 122 I N 0.837 121.358 120.570 -0.081 0.000 2.466 122 I HA 0.602 4.772 4.170 0.000 0.000 0.289 122 I C 0.283 176.362 176.117 -0.064 0.000 1.026 122 I CA -0.517 60.688 61.300 -0.158 0.000 1.078 122 I CB 1.929 39.804 38.000 -0.209 0.000 1.249 122 I HN 0.808 nan 8.210 nan 0.000 0.429 123 A N 5.712 128.503 122.820 -0.049 0.000 2.330 123 A HA 0.780 5.100 4.320 0.000 0.000 0.329 123 A C -1.789 175.920 177.584 0.208 0.000 1.135 123 A CA -0.427 51.672 52.037 0.104 0.000 0.817 123 A CB 1.508 20.593 19.000 0.142 0.000 1.269 123 A HN 0.658 nan 8.150 nan 0.000 0.469 124 Y N 0.738 121.070 120.300 0.053 0.000 2.386 124 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 124 Y C -0.626 175.164 175.900 -0.182 0.000 1.002 124 Y CA -0.566 57.421 58.100 -0.189 0.000 1.068 124 Y CB 1.631 39.875 38.460 -0.359 0.000 1.203 124 Y HN 0.624 nan 8.280 nan 0.000 0.443 125 K N 6.582 126.447 120.400 -0.892 0.000 2.578 125 K HA 0.227 4.547 4.320 0.000 0.000 0.250 125 K C -0.713 175.346 176.600 -0.903 0.000 0.955 125 K CA -0.595 55.187 56.287 -0.843 0.000 0.825 125 K CB 1.273 33.132 32.500 -1.069 0.000 1.151 125 K HN 0.902 nan 8.250 nan 0.000 0.432 126 E N 0.000 119.783 120.200 -0.695 0.000 2.725 126 E HA 0.000 4.350 4.350 0.000 0.000 0.291 126 E CA 0.000 56.130 56.400 -0.451 0.000 0.976 126 E CB 0.000 29.591 29.700 -0.182 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440