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 1ozy_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLLQFRKMIK cTIPGIEPLL AFSNYGCYcG KGGSGTPVDE LDRccQTHDY DATA SEQUENCE cYDKAKIHPE cRGILSGPSF NTYAYDcTDG KLTcNDQKDK cKLFIcNcDR DATA SEQUENCE TAAMcFAKAP YKEENNRIDA S 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.530 175.510 0.034 0.000 1.280 1 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 L N 0.449 121.700 121.223 0.047 0.000 2.010 2 L HA -0.270 4.073 4.340 0.006 0.000 0.219 2 L C 2.476 179.407 176.870 0.102 0.000 1.077 2 L CA 1.879 56.777 54.840 0.096 0.000 0.773 2 L CB -0.832 41.237 42.059 0.017 0.000 0.892 2 L HN 0.509 nan 8.230 nan 0.000 0.436 3 L N -0.777 120.481 121.223 0.058 0.000 2.043 3 L HA -0.289 4.054 4.340 0.006 0.000 0.212 3 L C 2.781 179.684 176.870 0.055 0.000 1.075 3 L CA 1.562 56.431 54.840 0.048 0.000 0.752 3 L CB -0.681 41.405 42.059 0.046 0.000 0.891 3 L HN 0.419 nan 8.230 nan 0.000 0.432 4 Q N -0.812 119.017 119.800 0.049 0.000 2.046 4 Q HA -0.220 4.124 4.340 0.006 0.000 0.200 4 Q C 2.176 178.225 176.000 0.081 0.000 0.975 4 Q CA 1.588 57.421 55.803 0.050 0.000 0.836 4 Q CB -0.285 28.376 28.738 -0.128 0.000 0.896 4 Q HN 0.393 nan 8.270 nan 0.000 0.428 5 F N 1.764 121.704 119.950 -0.018 0.000 2.333 5 F HA -0.126 4.402 4.527 0.002 0.000 0.300 5 F C 2.121 177.871 175.800 -0.083 0.000 1.083 5 F CA 1.182 59.156 58.000 -0.043 0.000 1.395 5 F CB -0.164 38.862 39.000 0.043 0.000 1.056 5 F HN -0.111 nan 8.300 nan 0.000 0.529 6 R N 0.722 121.134 120.500 -0.148 0.000 2.064 6 R HA -0.126 4.217 4.340 0.006 0.000 0.228 6 R C 2.330 178.535 176.300 -0.159 0.000 1.144 6 R CA 1.631 57.584 56.100 -0.244 0.000 0.932 6 R CB -0.301 29.947 30.300 -0.087 0.000 0.833 6 R HN 0.178 nan 8.270 nan 0.000 0.429 7 K N 0.087 120.470 120.400 -0.028 0.000 2.160 7 K HA -0.188 4.135 4.320 0.006 0.000 0.206 7 K C 2.191 178.809 176.600 0.030 0.000 1.047 7 K CA 1.854 58.162 56.287 0.035 0.000 0.930 7 K CB -0.115 32.462 32.500 0.129 0.000 0.720 7 K HN 0.310 nan 8.250 nan 0.000 0.450 8 M N 0.460 120.055 119.600 -0.008 0.000 2.084 8 M HA -0.212 4.271 4.480 0.006 0.000 0.259 8 M C 2.210 178.456 176.300 -0.090 0.000 1.072 8 M CA 1.789 57.082 55.300 -0.012 0.000 1.107 8 M CB -0.594 31.995 32.600 -0.019 0.000 1.299 8 M HN 0.104 nan 8.290 nan 0.000 0.413 9 I N -0.022 120.387 120.570 -0.267 0.000 2.290 9 I HA -0.370 3.804 4.170 0.006 0.000 0.253 9 I C 2.400 178.475 176.117 -0.069 0.000 1.112 9 I CA 1.466 62.597 61.300 -0.282 0.000 1.377 9 I CB -0.640 37.068 38.000 -0.487 0.000 1.060 9 I HN 0.350 nan 8.210 nan 0.000 0.428 10 K N -0.073 120.302 120.400 -0.040 0.000 2.062 10 K HA -0.163 4.160 4.320 0.006 0.000 0.205 10 K C 2.321 178.935 176.600 0.022 0.000 1.051 10 K CA 1.489 57.781 56.287 0.010 0.000 0.941 10 K CB -0.365 32.141 32.500 0.009 0.000 0.719 10 K HN 0.439 nan 8.250 nan 0.000 0.440 11 c N 1.456 120.074 118.600 0.029 0.000 2.413 11 c HA -0.111 4.462 4.570 0.006 0.000 0.277 11 c C 2.798 176.908 174.090 0.033 0.000 1.265 11 c CA 1.927 58.281 56.329 0.043 0.000 1.752 11 c CB -0.879 41.675 42.510 0.075 0.000 1.998 11 c HN 0.616 nan 8.230 nan 0.000 0.489 12 T N -2.460 112.109 114.554 0.024 0.000 3.086 12 T HA 0.305 4.658 4.350 0.006 0.000 0.250 12 T C 0.579 175.307 174.700 0.046 0.000 1.074 12 T CA 0.383 62.500 62.100 0.029 0.000 0.988 12 T CB -0.358 68.520 68.868 0.016 0.000 0.988 12 T HN 0.554 nan 8.240 nan 0.000 0.530 13 I N 1.538 122.138 120.570 0.051 0.000 2.933 13 I HA 0.318 4.491 4.170 0.006 0.000 0.306 13 I C -2.864 173.278 176.117 0.041 0.000 1.516 13 I CA -2.080 59.261 61.300 0.068 0.000 0.819 13 I CB 1.401 39.486 38.000 0.142 0.000 2.085 13 I HN -0.086 nan 8.210 nan 0.000 0.621 14 P HA 0.056 nan 4.420 nan 0.000 0.258 14 P C 1.050 178.349 177.300 -0.002 0.000 1.172 14 P CA 1.220 64.327 63.100 0.011 0.000 0.762 14 P CB 0.600 32.306 31.700 0.010 0.000 0.764 15 G N 3.097 111.891 108.800 -0.011 0.000 2.436 15 G HA2 -0.169 3.795 3.960 0.006 0.000 0.204 15 G HA3 -0.169 3.795 3.960 0.006 0.000 0.204 15 G C 0.088 174.959 174.900 -0.048 0.000 1.026 15 G CA -0.540 44.543 45.100 -0.029 0.000 0.658 15 G HN 0.431 nan 8.290 nan 0.000 0.499 16 I N 1.746 122.285 120.570 -0.052 0.000 2.638 16 I HA 0.512 4.686 4.170 0.006 0.000 0.286 16 I C 0.393 176.472 176.117 -0.064 0.000 1.088 16 I CA -0.503 60.740 61.300 -0.095 0.000 1.397 16 I CB 1.354 39.283 38.000 -0.119 0.000 1.414 16 I HN 0.299 nan 8.210 nan 0.000 0.566 17 E N 7.622 127.763 120.200 -0.099 0.000 2.063 17 E HA 0.368 4.721 4.350 0.006 0.000 0.265 17 E C -2.238 174.331 176.600 -0.052 0.000 0.919 17 E CA -2.358 54.008 56.400 -0.058 0.000 0.756 17 E CB 1.426 31.091 29.700 -0.058 0.000 1.120 17 E HN 0.164 nan 8.360 nan 0.000 0.414 18 P HA -0.219 nan 4.420 nan 0.000 0.211 18 P C 1.088 178.458 177.300 0.117 0.000 1.181 18 P CA 1.472 64.673 63.100 0.169 0.000 0.929 18 P CB 0.073 31.815 31.700 0.069 0.000 0.789 19 L N -2.338 118.919 121.223 0.056 0.000 2.357 19 L HA -0.194 4.149 4.340 0.006 0.000 0.220 19 L C 2.236 179.131 176.870 0.042 0.000 1.123 19 L CA 0.842 55.713 54.840 0.052 0.000 0.782 19 L CB -0.672 41.404 42.059 0.029 0.000 0.910 19 L HN 0.069 nan 8.230 nan 0.000 0.442 20 L N -1.081 120.146 121.223 0.006 0.000 2.347 20 L HA 0.206 4.549 4.340 0.006 0.000 0.196 20 L C 2.440 179.280 176.870 -0.049 0.000 1.072 20 L CA 1.652 56.480 54.840 -0.022 0.000 0.817 20 L CB -0.461 41.569 42.059 -0.049 0.000 1.029 20 L HN 0.023 nan 8.230 nan 0.000 0.478 21 A N -1.135 121.582 122.820 -0.172 0.000 1.903 21 A HA -0.026 4.297 4.320 0.006 0.000 0.213 21 A C 1.837 179.337 177.584 -0.140 0.000 1.185 21 A CA 1.162 53.014 52.037 -0.308 0.000 0.628 21 A CB -0.814 17.734 19.000 -0.753 0.000 0.830 21 A HN 0.401 nan 8.150 nan 0.000 0.446 22 F N 0.297 120.331 119.950 0.140 0.000 2.773 22 F HA 0.208 4.739 4.527 0.007 0.000 0.304 22 F C 1.176 177.084 175.800 0.181 0.000 1.129 22 F CA 0.302 58.407 58.000 0.176 0.000 1.378 22 F CB 0.293 39.419 39.000 0.211 0.000 1.095 22 F HN 0.094 nan 8.300 nan 0.000 0.565 23 S N 0.984 116.849 115.700 0.274 0.000 2.442 23 S HA 0.282 4.756 4.470 0.006 0.000 0.297 23 S C 0.317 175.028 174.600 0.185 0.000 1.131 23 S CA -0.559 57.765 58.200 0.206 0.000 1.092 23 S CB 0.055 63.335 63.200 0.133 0.000 0.998 23 S HN 0.437 nan 8.310 nan 0.000 0.478 24 N N 1.670 120.469 118.700 0.165 0.000 2.818 24 N HA -0.201 4.543 4.740 0.006 0.000 0.250 24 N C -1.110 174.476 175.510 0.127 0.000 1.108 24 N CA 0.853 53.970 53.050 0.111 0.000 0.745 24 N CB -2.085 36.445 38.487 0.071 0.000 1.104 24 N HN 0.697 nan 8.380 nan 0.000 0.557 25 Y N 0.928 121.267 120.300 0.065 0.000 2.334 25 Y HA 0.526 5.080 4.550 0.007 0.000 0.328 25 Y C 1.515 177.413 175.900 -0.003 0.000 1.130 25 Y CA 0.868 58.986 58.100 0.030 0.000 1.163 25 Y CB 0.732 39.229 38.460 0.063 0.000 1.207 25 Y HN 0.348 nan 8.280 nan 0.000 0.471 26 G N 2.779 111.240 108.800 -0.565 0.000 2.627 26 G HA2 -0.371 3.592 3.960 0.006 0.000 0.312 26 G HA3 -0.371 3.592 3.960 0.006 0.000 0.312 26 G C 0.702 175.527 174.900 -0.125 0.000 1.299 26 G CA 0.771 45.681 45.100 -0.317 0.000 0.989 26 G HN 0.996 nan 8.290 nan 0.000 0.547 27 C N -2.969 116.285 119.300 -0.077 0.000 2.426 27 C HA 0.403 4.866 4.460 0.006 0.000 0.436 27 C C 1.949 176.788 174.990 -0.252 0.000 1.380 27 C CA 0.734 59.618 59.018 -0.223 0.000 2.446 27 C CB -0.815 26.674 27.740 -0.418 0.000 2.794 27 C HN 0.528 nan 8.230 nan 0.000 0.559 28 Y N 0.508 120.832 120.300 0.039 0.000 2.496 28 Y HA 0.140 4.694 4.550 0.007 0.000 0.313 28 Y C 1.738 177.694 175.900 0.093 0.000 1.184 28 Y CA 0.023 58.145 58.100 0.037 0.000 1.275 28 Y CB -0.310 38.142 38.460 -0.013 0.000 1.103 28 Y HN 0.419 nan 8.280 nan 0.000 0.513 29 c N -2.511 116.222 118.600 0.221 0.000 3.730 29 c HA 0.323 4.897 4.570 0.006 0.000 0.397 29 c C 2.497 176.712 174.090 0.209 0.000 1.468 29 c CA 0.376 56.860 56.329 0.258 0.000 1.931 29 c CB -0.142 42.556 42.510 0.312 0.000 2.773 29 c HN 0.692 nan 8.230 nan 0.000 0.692 30 G N 1.666 110.551 108.800 0.141 0.000 2.524 30 G HA2 0.061 4.024 3.960 0.006 0.000 0.210 30 G HA3 0.061 4.024 3.960 0.006 0.000 0.210 30 G C 1.473 176.412 174.900 0.065 0.000 1.187 30 G CA 0.814 45.975 45.100 0.102 0.000 0.825 30 G HN 0.501 nan 8.290 nan 0.000 0.558 31 K N -1.233 119.183 120.400 0.027 0.000 2.485 31 K HA 0.455 4.778 4.320 0.006 0.000 0.200 31 K C 0.630 177.235 176.600 0.009 0.000 1.352 31 K CA 0.432 56.725 56.287 0.010 0.000 0.953 31 K CB 0.531 33.021 32.500 -0.016 0.000 1.387 31 K HN 0.646 nan 8.250 nan 0.000 0.512 32 G N 0.134 108.914 108.800 -0.034 0.000 3.269 32 G HA2 0.321 4.284 3.960 0.006 0.000 0.668 32 G HA3 0.321 4.284 3.960 0.006 0.000 0.668 32 G C 0.271 175.132 174.900 -0.066 0.000 1.100 32 G CA -0.085 45.013 45.100 -0.004 0.000 0.940 32 G HN 0.858 nan 8.290 nan 0.000 0.438 33 G N -0.307 108.327 108.800 -0.277 0.000 2.925 33 G HA2 0.476 4.439 3.960 0.006 0.000 0.224 33 G HA3 0.476 4.439 3.960 0.006 0.000 0.224 33 G C 0.064 174.852 174.900 -0.186 0.000 1.015 33 G CA 0.734 45.758 45.100 -0.127 0.000 1.026 33 G HN 1.509 nan 8.290 nan 0.000 0.608 34 S N -1.248 114.207 115.700 -0.408 0.000 2.715 34 S HA 0.914 5.388 4.470 0.006 0.000 0.307 34 S C 0.293 174.808 174.600 -0.142 0.000 1.119 34 S CA -0.149 57.907 58.200 -0.240 0.000 0.937 34 S CB 2.048 65.076 63.200 -0.285 0.000 1.150 34 S HN 1.163 nan 8.310 nan 0.000 0.521 35 G N 0.656 109.475 108.800 0.031 0.000 2.452 35 G HA2 0.589 4.552 3.960 0.006 0.000 0.324 35 G HA3 0.589 4.552 3.960 0.006 0.000 0.324 35 G C -0.570 174.454 174.900 0.206 0.000 1.214 35 G CA -0.327 44.903 45.100 0.216 0.000 0.947 35 G HN 1.537 nan 8.290 nan 0.000 0.478 36 T N -0.561 114.173 114.554 0.301 0.000 2.339 36 T HA -0.117 4.236 4.350 0.006 0.000 0.546 36 T C -2.323 172.511 174.700 0.224 0.000 0.857 36 T CA -0.587 61.627 62.100 0.190 0.000 2.894 36 T CB -1.945 66.983 68.868 0.100 0.000 1.815 36 T HN 0.618 nan 8.240 nan 0.000 0.547 37 P HA 0.401 nan 4.420 nan 0.000 0.272 37 P C 0.887 178.250 177.300 0.105 0.000 1.243 37 P CA -0.356 62.854 63.100 0.184 0.000 0.803 37 P CB 0.432 32.172 31.700 0.067 0.000 0.974 38 V N -1.854 118.110 119.914 0.085 0.000 3.415 38 V HA 0.326 4.449 4.120 0.006 0.000 0.315 38 V C -0.246 175.869 176.094 0.036 0.000 1.516 38 V CA 0.072 62.393 62.300 0.035 0.000 1.122 38 V CB 0.137 31.953 31.823 -0.013 0.000 0.988 38 V HN 0.519 nan 8.190 nan 0.000 0.474 39 D N 0.059 120.492 120.400 0.055 0.000 2.663 39 D HA 0.132 4.776 4.640 0.006 0.000 0.233 39 D C 0.266 176.567 176.300 0.003 0.000 1.240 39 D CA -0.337 53.687 54.000 0.039 0.000 0.774 39 D CB 2.424 43.284 40.800 0.099 0.000 1.443 39 D HN 0.021 nan 8.370 nan 0.000 0.441 40 E N 1.649 121.839 120.200 -0.016 0.000 2.409 40 E HA -0.095 4.258 4.350 0.006 0.000 0.198 40 E C 1.431 177.987 176.600 -0.073 0.000 1.024 40 E CA 0.438 56.822 56.400 -0.027 0.000 0.861 40 E CB 0.340 30.031 29.700 -0.015 0.000 0.788 40 E HN 0.462 nan 8.360 nan 0.000 0.521 41 L N -0.203 120.938 121.223 -0.137 0.000 2.286 41 L HA 0.029 4.372 4.340 0.006 0.000 0.203 41 L C 2.047 178.701 176.870 -0.360 0.000 1.068 41 L CA 0.999 55.642 54.840 -0.329 0.000 0.811 41 L CB 0.013 41.814 42.059 -0.430 0.000 0.989 41 L HN -0.069 nan 8.230 nan 0.000 0.467 42 D N 0.165 120.475 120.400 -0.151 0.000 2.117 42 D HA -0.208 4.436 4.640 0.006 0.000 0.198 42 D C 2.263 178.571 176.300 0.013 0.000 0.982 42 D CA 1.079 55.086 54.000 0.011 0.000 0.828 42 D CB 0.041 40.963 40.800 0.203 0.000 0.967 42 D HN 0.116 nan 8.370 nan 0.000 0.464 43 R N -0.474 120.022 120.500 -0.006 0.000 2.185 43 R HA -0.153 4.190 4.340 0.006 0.000 0.247 43 R C 1.593 177.882 176.300 -0.018 0.000 1.159 43 R CA 1.502 57.593 56.100 -0.015 0.000 0.988 43 R CB -0.361 29.933 30.300 -0.010 0.000 0.871 43 R HN 0.428 nan 8.270 nan 0.000 0.458 44 c N -2.643 115.951 118.600 -0.011 0.000 2.492 44 c HA 0.406 4.980 4.570 0.006 0.000 0.317 44 c C 1.632 175.829 174.090 0.178 0.000 1.347 44 c CA -1.325 55.044 56.329 0.067 0.000 1.759 44 c CB -1.362 41.209 42.510 0.103 0.000 2.127 44 c HN 0.409 nan 8.230 nan 0.000 0.579 45 c N -0.415 118.268 118.600 0.138 0.000 2.689 45 c HA 0.086 4.660 4.570 0.006 0.000 0.336 45 c C 2.769 176.942 174.090 0.138 0.000 1.304 45 c CA 0.733 57.215 56.329 0.255 0.000 1.860 45 c CB -0.749 41.929 42.510 0.280 0.000 2.405 45 c HN 0.794 nan 8.230 nan 0.000 0.557 46 Q N 1.375 121.143 119.800 -0.054 0.000 2.224 46 Q HA -0.172 4.171 4.340 0.006 0.000 0.203 46 Q C 2.053 177.822 176.000 -0.384 0.000 0.970 46 Q CA 2.183 57.742 55.803 -0.407 0.000 0.865 46 Q CB -0.046 28.258 28.738 -0.725 0.000 0.922 46 Q HN 0.782 nan 8.270 nan 0.000 0.445 47 T N -2.520 111.975 114.554 -0.097 0.000 2.821 47 T HA -0.198 4.155 4.350 0.006 0.000 0.267 47 T C 1.752 176.494 174.700 0.070 0.000 1.046 47 T CA 1.383 63.499 62.100 0.027 0.000 1.139 47 T CB -0.550 68.352 68.868 0.056 0.000 0.871 47 T HN 0.455 nan 8.240 nan 0.000 0.454 48 H N 1.170 120.228 119.070 -0.021 0.000 2.299 48 H HA -0.074 4.484 4.556 0.005 0.000 0.302 48 H C 1.762 177.146 175.328 0.094 0.000 1.078 48 H CA 1.763 57.798 56.048 -0.021 0.000 1.323 48 H CB -0.156 29.631 29.762 0.040 0.000 1.381 48 H HN 0.360 nan 8.280 nan 0.000 0.498 49 D N -0.003 120.440 120.400 0.072 0.000 2.108 49 D HA -0.191 4.452 4.640 0.006 0.000 0.190 49 D C 2.168 178.535 176.300 0.111 0.000 0.995 49 D CA 1.676 55.700 54.000 0.040 0.000 0.834 49 D CB -0.792 39.986 40.800 -0.036 0.000 0.967 49 D HN 0.468 nan 8.370 nan 0.000 0.446 50 Y N -0.024 120.296 120.300 0.034 0.000 2.181 50 Y HA -0.337 4.215 4.550 0.004 0.000 0.284 50 Y C 2.792 178.695 175.900 0.005 0.000 1.179 50 Y CA 0.388 58.497 58.100 0.015 0.000 1.179 50 Y CB -0.340 38.115 38.460 -0.007 0.000 0.973 50 Y HN 0.178 nan 8.280 nan 0.000 0.519 51 c N -0.391 118.270 118.600 0.102 0.000 2.440 51 c HA -0.217 4.356 4.570 0.006 0.000 0.278 51 c C 2.484 176.497 174.090 -0.128 0.000 1.295 51 c CA 0.857 57.150 56.329 -0.060 0.000 1.738 51 c CB -1.294 41.071 42.510 -0.242 0.000 1.987 51 c HN 0.548 nan 8.230 nan 0.000 0.492 52 Y N 1.084 121.308 120.300 -0.125 0.000 2.263 52 Y HA -0.108 4.446 4.550 0.008 0.000 0.292 52 Y C 2.387 178.296 175.900 0.016 0.000 1.130 52 Y CA 1.902 59.937 58.100 -0.109 0.000 1.179 52 Y CB -0.300 38.035 38.460 -0.209 0.000 0.998 52 Y HN 0.373 nan 8.280 nan 0.000 0.532 53 D N 0.124 120.636 120.400 0.188 0.000 2.097 53 D HA -0.182 4.461 4.640 0.006 0.000 0.195 53 D C 1.971 178.349 176.300 0.130 0.000 0.989 53 D CA 1.200 55.289 54.000 0.149 0.000 0.827 53 D CB -0.314 40.574 40.800 0.147 0.000 0.966 53 D HN 0.232 nan 8.370 nan 0.000 0.456 54 K N 0.474 120.958 120.400 0.140 0.000 2.074 54 K HA -0.151 4.172 4.320 0.006 0.000 0.209 54 K C 1.979 178.688 176.600 0.182 0.000 1.048 54 K CA 1.386 57.752 56.287 0.131 0.000 0.926 54 K CB -0.012 32.611 32.500 0.205 0.000 0.713 54 K HN 0.048 nan 8.250 nan 0.000 0.444 55 A N 0.884 123.901 122.820 0.328 0.000 1.930 55 A HA -0.077 4.246 4.320 0.006 0.000 0.215 55 A C 1.625 179.344 177.584 0.224 0.000 1.176 55 A CA 1.073 53.346 52.037 0.393 0.000 0.632 55 A CB -0.133 19.074 19.000 0.344 0.000 0.819 55 A HN 0.190 nan 8.150 nan 0.000 0.445 56 K N -0.470 120.035 120.400 0.174 0.000 2.574 56 K HA 0.055 4.378 4.320 0.006 0.000 0.193 56 K C 0.593 177.254 176.600 0.102 0.000 1.035 56 K CA 0.349 56.715 56.287 0.132 0.000 0.982 56 K CB 0.006 32.577 32.500 0.117 0.000 0.795 56 K HN 0.424 nan 8.250 nan 0.000 0.491 57 I N -1.143 119.487 120.570 0.099 0.000 4.338 57 I HA -0.041 4.132 4.170 0.006 0.000 0.315 57 I C 0.874 177.033 176.117 0.070 0.000 1.262 57 I CA -0.066 61.271 61.300 0.061 0.000 1.298 57 I CB -0.748 37.268 38.000 0.026 0.000 1.257 57 I HN 0.171 nan 8.210 nan 0.000 0.444 58 H N 5.079 124.117 119.070 -0.055 0.000 3.201 58 H HA -0.105 4.454 4.556 0.004 0.000 0.301 58 H C -1.624 173.661 175.328 -0.071 0.000 0.948 58 H CA -0.251 55.726 56.048 -0.118 0.000 1.369 58 H CB 0.907 30.564 29.762 -0.174 0.000 1.293 58 H HN -0.039 nan 8.280 nan 0.000 0.575 59 P HA -0.120 nan 4.420 nan 0.000 0.215 59 P C 1.125 178.514 177.300 0.148 0.000 1.153 59 P CA 1.446 64.649 63.100 0.172 0.000 0.853 59 P CB 0.222 31.975 31.700 0.089 0.000 0.788 60 E N -1.635 118.671 120.200 0.178 0.000 2.472 60 E HA -0.071 4.282 4.350 0.006 0.000 0.200 60 E C -0.178 176.331 176.600 -0.153 0.000 1.046 60 E CA 0.322 56.658 56.400 -0.106 0.000 0.871 60 E CB -0.240 29.287 29.700 -0.289 0.000 0.806 60 E HN 0.227 nan 8.360 nan 0.000 0.533 61 c N 0.926 119.459 118.600 -0.111 0.000 2.239 61 c HA 0.361 4.935 4.570 0.006 0.000 0.323 61 c C 1.229 175.323 174.090 0.007 0.000 1.205 61 c CA -0.720 55.580 56.329 -0.048 0.000 1.584 61 c CB -0.026 42.475 42.510 -0.015 0.000 2.201 61 c HN 0.363 nan 8.230 nan 0.000 0.475 62 R N 1.798 122.304 120.500 0.010 0.000 2.502 62 R HA 0.259 4.602 4.340 0.006 0.000 0.174 62 R C 1.672 177.987 176.300 0.025 0.000 1.201 62 R CA 0.376 56.488 56.100 0.020 0.000 1.151 62 R CB -0.813 29.496 30.300 0.015 0.000 1.202 62 R HN 0.804 nan 8.270 nan 0.000 0.509 63 G N 2.980 111.792 108.800 0.020 0.000 2.689 63 G HA2 -0.218 3.745 3.960 0.006 0.000 1.020 63 G HA3 -0.218 3.745 3.960 0.006 0.000 1.020 63 G C 0.126 175.041 174.900 0.026 0.000 1.135 63 G CA 0.048 45.161 45.100 0.020 0.000 1.645 63 G HN 0.081 nan 8.290 nan 0.000 0.928 64 I N 0.418 121.000 120.570 0.020 0.000 2.385 64 I HA 0.275 4.449 4.170 0.006 0.000 0.294 64 I C 0.929 177.061 176.117 0.025 0.000 0.988 64 I CA -0.049 61.261 61.300 0.016 0.000 1.265 64 I CB 0.978 38.977 38.000 -0.002 0.000 1.388 64 I HN 0.586 nan 8.210 nan 0.000 0.480 65 L N 4.972 126.219 121.223 0.040 0.000 3.632 65 L HA -0.246 4.097 4.340 0.006 0.000 0.510 65 L C 0.986 177.919 176.870 0.105 0.000 1.299 65 L CA 0.550 55.435 54.840 0.075 0.000 0.829 65 L CB -1.381 40.688 42.059 0.016 0.000 1.559 65 L HN 0.870 nan 8.230 nan 0.000 0.857 66 S N -2.594 113.172 115.700 0.111 0.000 2.526 66 S HA 0.210 4.684 4.470 0.006 0.000 0.220 66 S C 1.143 175.818 174.600 0.125 0.000 1.017 66 S CA 0.310 58.570 58.200 0.100 0.000 0.930 66 S CB 0.785 64.025 63.200 0.068 0.000 0.856 66 S HN 0.582 nan 8.310 nan 0.000 0.497 67 G N 3.361 112.251 108.800 0.150 0.000 2.559 67 G HA2 0.334 4.297 3.960 0.006 0.000 0.235 67 G HA3 0.334 4.297 3.960 0.006 0.000 0.235 67 G C -1.073 173.913 174.900 0.143 0.000 1.266 67 G CA -0.791 44.394 45.100 0.140 0.000 0.847 67 G HN 0.261 nan 8.290 nan 0.000 0.583 68 P HA -0.032 nan 4.420 nan 0.000 0.230 68 P C 1.393 178.791 177.300 0.162 0.000 1.158 68 P CA 0.805 64.073 63.100 0.281 0.000 0.769 68 P CB 0.433 32.488 31.700 0.591 0.000 0.807 69 S N -1.014 114.622 115.700 -0.107 0.000 2.458 69 S HA 0.103 4.576 4.470 0.006 0.000 0.223 69 S C 0.781 175.150 174.600 -0.386 0.000 1.019 69 S CA 0.589 58.571 58.200 -0.362 0.000 0.937 69 S CB -0.354 62.463 63.200 -0.639 0.000 0.788 69 S HN 0.109 nan 8.310 nan 0.000 0.511 70 F N 1.734 121.700 119.950 0.028 0.000 2.791 70 F HA 0.390 4.920 4.527 0.006 0.000 0.308 70 F C 0.383 176.185 175.800 0.003 0.000 1.138 70 F CA -1.111 56.894 58.000 0.009 0.000 1.294 70 F CB -0.325 38.681 39.000 0.009 0.000 0.975 70 F HN 0.048 nan 8.300 nan 0.000 0.512 71 N N 0.491 119.276 118.700 0.141 0.000 2.501 71 N HA 0.159 4.902 4.740 0.006 0.000 0.245 71 N C -0.580 174.883 175.510 -0.079 0.000 0.974 71 N CA 0.029 53.129 53.050 0.084 0.000 0.941 71 N CB 0.779 39.349 38.487 0.139 0.000 1.122 71 N HN -0.097 nan 8.380 nan 0.000 0.507 72 T N 4.398 118.904 114.554 -0.081 0.000 2.987 72 T HA 0.092 4.446 4.350 0.006 0.000 0.288 72 T C -0.181 174.442 174.700 -0.128 0.000 0.981 72 T CA -0.081 61.902 62.100 -0.195 0.000 1.031 72 T CB -0.653 68.176 68.868 -0.066 0.000 0.976 72 T HN 0.361 nan 8.240 nan 0.000 0.612 73 Y N 1.363 121.722 120.300 0.099 0.000 2.356 73 Y HA 0.754 5.310 4.550 0.009 0.000 0.341 73 Y C 0.292 176.293 175.900 0.168 0.000 1.343 73 Y CA -2.431 55.728 58.100 0.099 0.000 1.570 73 Y CB 0.039 38.532 38.460 0.055 0.000 1.558 73 Y HN 0.454 nan 8.280 nan 0.000 0.557 74 A N 0.728 123.814 122.820 0.443 0.000 2.305 74 A HA 0.751 5.075 4.320 0.006 0.000 0.322 74 A C -1.303 176.537 177.584 0.427 0.000 1.187 74 A CA -0.419 51.816 52.037 0.329 0.000 0.825 74 A CB -0.148 18.953 19.000 0.169 0.000 1.164 74 A HN 1.084 nan 8.150 nan 0.000 0.498 75 Y N 0.102 120.493 120.300 0.152 0.000 2.852 75 Y HA 0.663 5.215 4.550 0.003 0.000 0.350 75 Y C -1.666 174.280 175.900 0.078 0.000 1.272 75 Y CA -0.721 57.440 58.100 0.100 0.000 1.086 75 Y CB 0.891 39.426 38.460 0.126 0.000 1.408 75 Y HN 0.722 nan 8.280 nan 0.000 0.447 76 D N 0.306 120.585 120.400 -0.203 0.000 2.599 76 D HA 0.411 5.055 4.640 0.006 0.000 0.252 76 D C -1.899 174.365 176.300 -0.061 0.000 1.232 76 D CA -0.344 53.480 54.000 -0.293 0.000 0.819 76 D CB 2.250 42.975 40.800 -0.125 0.000 1.401 76 D HN 1.035 nan 8.370 nan 0.000 0.429 77 c N 1.837 120.397 118.600 -0.065 0.000 2.383 77 c HA 0.713 5.286 4.570 0.006 0.000 0.330 77 c C -0.730 173.360 174.090 -0.000 0.000 1.168 77 c CA -0.056 56.291 56.329 0.029 0.000 1.374 77 c CB -0.180 42.375 42.510 0.075 0.000 2.014 77 c HN 0.563 nan 8.230 nan 0.000 0.439 78 T N 4.277 118.836 114.554 0.008 0.000 2.807 78 T HA 0.370 4.723 4.350 0.006 0.000 0.279 78 T C 0.217 174.922 174.700 0.009 0.000 0.993 78 T CA -0.116 61.985 62.100 0.001 0.000 0.970 78 T CB 0.676 69.543 68.868 -0.003 0.000 0.950 78 T HN 0.961 nan 8.240 nan 0.000 0.441 79 D N 3.181 123.584 120.400 0.006 0.000 5.309 79 D HA -0.055 4.589 4.640 0.006 0.000 0.182 79 D C 0.998 177.305 176.300 0.011 0.000 1.247 79 D CA 1.530 55.535 54.000 0.008 0.000 0.736 79 D CB -1.164 39.639 40.800 0.005 0.000 1.212 79 D HN 1.086 nan 8.370 nan 0.000 0.637 80 G N 1.025 109.835 108.800 0.016 0.000 3.432 80 G HA2 -0.138 3.825 3.960 0.006 0.000 0.188 80 G HA3 -0.138 3.825 3.960 0.006 0.000 0.188 80 G C -0.124 174.790 174.900 0.023 0.000 2.301 80 G CA -0.039 45.071 45.100 0.018 0.000 1.337 80 G HN 0.573 nan 8.290 nan 0.000 0.406 81 K N 0.262 120.676 120.400 0.024 0.000 2.378 81 K HA 0.774 5.098 4.320 0.006 0.000 0.244 81 K C -0.969 175.657 176.600 0.043 0.000 1.039 81 K CA -0.824 55.481 56.287 0.030 0.000 0.863 81 K CB 2.033 34.547 32.500 0.022 0.000 1.326 81 K HN 0.564 nan 8.250 nan 0.000 0.460 82 L N -1.060 120.197 121.223 0.056 0.000 2.381 82 L HA 0.628 4.971 4.340 0.006 0.000 0.274 82 L C -0.905 176.011 176.870 0.077 0.000 0.988 82 L CA -0.631 54.267 54.840 0.096 0.000 0.824 82 L CB 1.982 44.146 42.059 0.174 0.000 1.263 82 L HN 0.333 nan 8.230 nan 0.000 0.410 83 T N 2.141 116.742 114.554 0.078 0.000 2.812 83 T HA 0.399 4.752 4.350 0.006 0.000 0.282 83 T C 0.087 174.830 174.700 0.073 0.000 0.990 83 T CA -0.223 61.907 62.100 0.050 0.000 0.960 83 T CB 1.036 69.921 68.868 0.028 0.000 0.948 83 T HN 0.776 nan 8.240 nan 0.000 0.438 84 c N 2.945 121.573 118.600 0.047 0.000 2.775 84 c HA 0.167 4.740 4.570 0.006 0.000 0.391 84 c C 1.543 175.666 174.090 0.055 0.000 1.295 84 c CA -0.266 56.097 56.329 0.057 0.000 2.119 84 c CB -0.665 41.823 42.510 -0.036 0.000 2.705 84 c HN 0.971 nan 8.230 nan 0.000 0.710 85 N N -0.255 118.489 118.700 0.073 0.000 2.390 85 N HA 0.090 4.833 4.740 0.006 0.000 0.259 85 N C -1.433 174.112 175.510 0.058 0.000 1.395 85 N CA -0.028 53.055 53.050 0.054 0.000 0.852 85 N CB 0.220 38.734 38.487 0.046 0.000 1.371 85 N HN 0.672 nan 8.380 nan 0.000 0.491 86 D N 1.190 121.627 120.400 0.062 0.000 2.392 86 D HA 0.177 4.821 4.640 0.006 0.000 0.228 86 D C 0.603 176.929 176.300 0.043 0.000 1.074 86 D CA -0.138 53.900 54.000 0.063 0.000 0.838 86 D CB 1.318 42.172 40.800 0.091 0.000 1.067 86 D HN 0.156 nan 8.370 nan 0.000 0.511 87 Q N 3.038 122.860 119.800 0.037 0.000 2.389 87 Q HA 0.094 4.438 4.340 0.006 0.000 0.198 87 Q C 1.723 177.740 176.000 0.028 0.000 0.967 87 Q CA -0.171 55.650 55.803 0.030 0.000 0.863 87 Q CB 0.032 28.784 28.738 0.024 0.000 0.987 87 Q HN 0.191 nan 8.270 nan 0.000 0.557 88 K N 1.487 121.902 120.400 0.026 0.000 2.052 88 K HA -0.180 4.143 4.320 0.006 0.000 0.215 88 K C -0.456 176.156 176.600 0.019 0.000 1.053 88 K CA 1.664 57.964 56.287 0.022 0.000 0.934 88 K CB -0.584 31.929 32.500 0.022 0.000 0.717 88 K HN 0.223 nan 8.250 nan 0.000 0.450 89 D N 1.251 121.666 120.400 0.026 0.000 2.435 89 D HA 0.069 4.713 4.640 0.006 0.000 0.230 89 D C 0.375 176.683 176.300 0.013 0.000 1.215 89 D CA 0.181 54.192 54.000 0.019 0.000 0.947 89 D CB 0.831 41.653 40.800 0.037 0.000 1.048 89 D HN 0.076 nan 8.370 nan 0.000 0.512 90 K N 0.829 121.226 120.400 -0.005 0.000 2.555 90 K HA -0.053 4.270 4.320 0.006 0.000 0.193 90 K C 1.367 177.932 176.600 -0.059 0.000 1.032 90 K CA 0.020 56.309 56.287 0.003 0.000 1.004 90 K CB 0.058 32.569 32.500 0.018 0.000 0.804 90 K HN 0.458 nan 8.250 nan 0.000 0.496 91 c N 0.943 119.484 118.600 -0.097 0.000 3.096 91 c HA 0.039 4.613 4.570 0.006 0.000 0.284 91 c C 1.986 176.092 174.090 0.026 0.000 1.379 91 c CA 0.476 56.717 56.329 -0.146 0.000 1.686 91 c CB -0.339 42.087 42.510 -0.141 0.000 2.129 91 c HN 0.350 nan 8.230 nan 0.000 0.586 92 K N 0.671 121.104 120.400 0.056 0.000 2.228 92 K HA -0.209 4.115 4.320 0.006 0.000 0.205 92 K C 1.709 178.356 176.600 0.079 0.000 1.045 92 K CA 1.636 57.999 56.287 0.127 0.000 0.931 92 K CB -0.463 32.131 32.500 0.156 0.000 0.727 92 K HN 0.585 nan 8.250 nan 0.000 0.458 93 L N 0.170 121.425 121.223 0.052 0.000 2.072 93 L HA -0.073 4.270 4.340 0.006 0.000 0.205 93 L C 1.982 178.847 176.870 -0.009 0.000 1.079 93 L CA 1.425 56.274 54.840 0.015 0.000 0.752 93 L CB -0.590 41.496 42.059 0.044 0.000 0.906 93 L HN 0.050 nan 8.230 nan 0.000 0.436 94 F N 0.070 119.969 119.950 -0.085 0.000 2.134 94 F HA -0.176 4.354 4.527 0.005 0.000 0.299 94 F C 2.059 177.765 175.800 -0.157 0.000 1.097 94 F CA 1.704 59.656 58.000 -0.081 0.000 1.264 94 F CB -0.344 38.654 39.000 -0.003 0.000 1.001 94 F HN 0.119 nan 8.300 nan 0.000 0.479 95 I N 0.704 121.143 120.570 -0.218 0.000 2.076 95 I HA -0.373 3.801 4.170 0.006 0.000 0.237 95 I C 3.068 178.823 176.117 -0.603 0.000 1.059 95 I CA 1.743 62.818 61.300 -0.375 0.000 1.317 95 I CB -1.339 36.645 38.000 -0.026 0.000 1.037 95 I HN 0.515 nan 8.210 nan 0.000 0.398 96 c N 2.841 120.958 118.600 -0.805 0.000 2.304 96 c HA -0.353 4.220 4.570 0.006 0.000 0.269 96 c C 2.770 176.446 174.090 -0.690 0.000 1.136 96 c CA 1.914 57.520 56.329 -1.204 0.000 1.796 96 c CB -2.247 39.728 42.510 -0.891 0.000 2.017 96 c HN 0.771 nan 8.230 nan 0.000 0.431 97 N N 1.069 119.461 118.700 -0.514 0.000 2.192 97 N HA -0.159 4.584 4.740 0.006 0.000 0.188 97 N C 1.493 176.734 175.510 -0.449 0.000 1.013 97 N CA 2.436 55.244 53.050 -0.403 0.000 0.863 97 N CB -1.469 36.827 38.487 -0.320 0.000 0.990 97 N HN 0.717 nan 8.380 nan 0.000 0.430 98 c N 0.306 118.538 118.600 -0.614 0.000 2.413 98 c HA -0.068 4.505 4.570 0.006 0.000 0.276 98 c C 2.039 175.848 174.090 -0.469 0.000 1.248 98 c CA 0.962 56.939 56.329 -0.587 0.000 1.742 98 c CB -1.061 40.932 42.510 -0.862 0.000 2.017 98 c HN 0.505 nan 8.230 nan 0.000 0.481 99 D N -0.412 119.668 120.400 -0.533 0.000 2.194 99 D HA -0.059 4.585 4.640 0.006 0.000 0.204 99 D C 2.305 178.457 176.300 -0.246 0.000 0.964 99 D CA 0.646 54.334 54.000 -0.519 0.000 0.846 99 D CB -0.487 40.111 40.800 -0.337 0.000 0.962 99 D HN 0.482 nan 8.370 nan 0.000 0.490 100 R N 0.415 120.753 120.500 -0.271 0.000 2.090 100 R HA -0.072 4.271 4.340 0.006 0.000 0.228 100 R C 1.797 178.019 176.300 -0.130 0.000 1.110 100 R CA 1.320 57.319 56.100 -0.168 0.000 0.973 100 R CB -0.141 30.058 30.300 -0.168 0.000 0.869 100 R HN -0.001 nan 8.270 nan 0.000 0.440 101 T N 0.661 115.118 114.554 -0.161 0.000 2.622 101 T HA -0.141 4.212 4.350 0.006 0.000 0.266 101 T C 1.805 176.459 174.700 -0.076 0.000 1.047 101 T CA 1.660 63.695 62.100 -0.109 0.000 1.159 101 T CB -0.356 68.439 68.868 -0.122 0.000 0.863 101 T HN 0.476 nan 8.240 nan 0.000 0.422 102 A N 1.335 124.079 122.820 -0.126 0.000 1.898 102 A HA 0.207 4.530 4.320 0.006 0.000 0.216 102 A C 2.650 180.059 177.584 -0.291 0.000 1.181 102 A CA 1.823 53.775 52.037 -0.141 0.000 0.620 102 A CB -1.165 17.640 19.000 -0.325 0.000 0.819 102 A HN 0.506 nan 8.150 nan 0.000 0.442 103 A N -0.599 122.094 122.820 -0.211 0.000 1.948 103 A HA -0.173 4.150 4.320 0.006 0.000 0.220 103 A C 2.228 179.736 177.584 -0.127 0.000 1.177 103 A CA 1.973 53.861 52.037 -0.249 0.000 0.636 103 A CB -0.509 18.439 19.000 -0.087 0.000 0.815 103 A HN 0.543 nan 8.150 nan 0.000 0.449 104 M N -1.821 117.747 119.600 -0.054 0.000 2.435 104 M HA -0.033 4.450 4.480 0.006 0.000 0.265 104 M C 2.402 178.735 176.300 0.056 0.000 1.104 104 M CA 0.725 56.027 55.300 0.003 0.000 1.140 104 M CB -0.521 32.076 32.600 -0.005 0.000 1.372 104 M HN 0.693 nan 8.290 nan 0.000 0.456 105 c N 1.014 119.669 118.600 0.091 0.000 2.455 105 c HA -0.195 4.378 4.570 0.006 0.000 0.281 105 c C 2.536 176.760 174.090 0.223 0.000 1.237 105 c CA 0.903 57.325 56.329 0.156 0.000 1.726 105 c CB -1.044 41.592 42.510 0.211 0.000 2.068 105 c HN 0.465 nan 8.230 nan 0.000 0.466 106 F N 2.197 122.094 119.950 -0.088 0.000 2.085 106 F HA -0.173 4.354 4.527 0.001 0.000 0.299 106 F C 2.609 178.414 175.800 0.008 0.000 1.096 106 F CA 1.660 59.605 58.000 -0.092 0.000 1.227 106 F CB -1.685 37.125 39.000 -0.316 0.000 0.983 106 F HN 0.398 nan 8.300 nan 0.000 0.482 107 A N 0.027 122.969 122.820 0.203 0.000 1.912 107 A HA -0.356 3.967 4.320 0.006 0.000 0.217 107 A C 2.276 179.924 177.584 0.106 0.000 1.309 107 A CA 2.650 54.766 52.037 0.132 0.000 0.726 107 A CB -1.191 17.858 19.000 0.082 0.000 0.840 107 A HN 0.369 nan 8.150 nan 0.000 0.473 108 K N -0.322 120.125 120.400 0.079 0.000 1.977 108 K HA 0.027 4.350 4.320 0.006 0.000 0.218 108 K C 1.178 177.812 176.600 0.057 0.000 1.051 108 K CA 0.763 57.084 56.287 0.058 0.000 0.953 108 K CB -0.724 31.802 32.500 0.044 0.000 0.727 108 K HN 0.651 nan 8.250 nan 0.000 0.445 109 A N 2.656 125.505 122.820 0.048 0.000 2.616 109 A HA -0.056 4.268 4.320 0.006 0.000 0.242 109 A C -2.276 175.326 177.584 0.030 0.000 0.987 109 A CA -0.492 51.556 52.037 0.017 0.000 0.800 109 A CB -0.564 18.418 19.000 -0.030 0.000 0.883 109 A HN 0.082 nan 8.150 nan 0.000 0.496 110 P HA 0.298 nan 4.420 nan 0.000 0.275 110 P C -0.873 176.454 177.300 0.045 0.000 1.228 110 P CA 0.171 63.300 63.100 0.048 0.000 0.786 110 P CB 0.388 32.108 31.700 0.033 0.000 0.927 111 Y N 2.307 122.597 120.300 -0.018 0.000 2.352 111 Y HA 0.420 4.972 4.550 0.004 0.000 0.339 111 Y C -0.067 175.857 175.900 0.040 0.000 0.992 111 Y CA -0.385 57.697 58.100 -0.030 0.000 1.100 111 Y CB 1.509 39.929 38.460 -0.066 0.000 1.192 111 Y HN 0.195 nan 8.280 nan 0.000 0.458 112 K N 5.973 126.325 120.400 -0.079 0.000 2.701 112 K HA 0.104 4.427 4.320 0.006 0.000 0.212 112 K C 0.496 177.129 176.600 0.056 0.000 1.035 112 K CA -0.544 55.781 56.287 0.063 0.000 1.048 112 K CB 1.314 33.831 32.500 0.027 0.000 1.234 112 K HN 0.769 nan 8.250 nan 0.000 0.540 113 E N 1.518 121.847 120.200 0.215 0.000 2.335 113 E HA -0.340 4.013 4.350 0.006 0.000 0.236 113 E C 1.313 177.939 176.600 0.043 0.000 1.103 113 E CA 1.977 58.497 56.400 0.202 0.000 1.010 113 E CB 0.201 30.002 29.700 0.169 0.000 0.859 113 E HN 0.568 nan 8.360 nan 0.000 0.473 114 E N 0.085 120.293 120.200 0.014 0.000 2.355 114 E HA -0.216 4.137 4.350 0.006 0.000 0.209 114 E C 1.473 178.017 176.600 -0.093 0.000 1.050 114 E CA 1.488 57.871 56.400 -0.030 0.000 0.843 114 E CB -0.061 29.626 29.700 -0.023 0.000 0.742 114 E HN 0.180 nan 8.360 nan 0.000 0.489 115 N N -1.228 117.367 118.700 -0.175 0.000 2.332 115 N HA 0.055 4.799 4.740 0.006 0.000 0.190 115 N C 1.090 176.318 175.510 -0.470 0.000 1.117 115 N CA 0.359 53.204 53.050 -0.341 0.000 0.883 115 N CB -0.117 38.082 38.487 -0.481 0.000 1.089 115 N HN 0.221 nan 8.380 nan 0.000 0.480 116 N N 0.686 119.154 118.700 -0.388 0.000 2.155 116 N HA -0.208 4.535 4.740 0.006 0.000 0.183 116 N C -0.025 175.378 175.510 -0.178 0.000 0.905 116 N CA 1.458 54.376 53.050 -0.219 0.000 0.890 116 N CB 0.124 38.656 38.487 0.076 0.000 1.046 116 N HN 0.106 nan 8.380 nan 0.000 0.818 117 R N 0.516 120.954 120.500 -0.102 0.000 2.247 117 R HA 0.208 4.551 4.340 0.006 0.000 0.329 117 R C 0.077 176.320 176.300 -0.094 0.000 1.014 117 R CA -0.485 55.568 56.100 -0.078 0.000 0.907 117 R CB 0.894 31.174 30.300 -0.033 0.000 1.146 117 R HN 0.267 nan 8.270 nan 0.000 0.499 118 I N 1.060 121.561 120.570 -0.116 0.000 2.716 118 I HA -0.048 4.125 4.170 0.006 0.000 0.222 118 I C 1.265 177.339 176.117 -0.071 0.000 1.055 118 I CA 1.130 62.367 61.300 -0.105 0.000 1.397 118 I CB -0.069 37.857 38.000 -0.125 0.000 1.230 118 I HN 0.591 nan 8.210 nan 0.000 0.412 119 D N -2.337 118.023 120.400 -0.067 0.000 1.499 119 D HA 0.126 4.769 4.640 0.006 0.000 0.588 119 D C -0.502 175.767 176.300 -0.051 0.000 0.837 119 D CA 0.699 54.669 54.000 -0.050 0.000 0.556 119 D CB -0.788 39.987 40.800 -0.043 0.000 3.208 119 D HN 0.514 nan 8.370 nan 0.000 0.235 120 A N 0.012 122.799 122.820 -0.054 0.000 2.564 120 A HA 0.730 5.054 4.320 0.006 0.000 0.288 120 A C 0.026 177.574 177.584 -0.059 0.000 1.164 120 A CA 0.400 52.405 52.037 -0.053 0.000 0.712 120 A CB 1.185 20.162 19.000 -0.038 0.000 1.303 120 A HN 0.446 nan 8.150 nan 0.000 0.418 121 S N 0.000 115.666 115.700 -0.056 0.000 2.498 121 S HA 0.000 4.473 4.470 0.006 0.000 0.327 121 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 121 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517