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_B 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 0.000 175.474 175.510 -0.059 0.000 1.280 1 N CA 0.000 52.957 53.050 -0.155 0.000 0.885 1 N CB 0.000 38.392 38.487 -0.158 0.000 1.341 2 L N 0.720 121.921 121.223 -0.037 0.000 2.450 2 L HA -0.118 4.222 4.340 0.000 0.000 0.225 2 L C 1.871 178.785 176.870 0.073 0.000 1.145 2 L CA 1.218 56.114 54.840 0.093 0.000 0.801 2 L CB -0.349 41.737 42.059 0.044 0.000 0.924 2 L HN 0.554 nan 8.230 nan 0.000 0.447 3 L N -1.551 119.670 121.223 -0.003 0.000 2.375 3 L HA -0.072 4.268 4.340 0.000 0.000 0.215 3 L C 2.377 179.242 176.870 -0.008 0.000 1.108 3 L CA 0.479 55.318 54.840 -0.002 0.000 0.830 3 L CB -0.198 41.852 42.059 -0.014 0.000 0.959 3 L HN 0.290 nan 8.230 nan 0.000 0.457 4 Q N -0.710 119.057 119.800 -0.054 0.000 2.187 4 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 4 Q C 2.013 177.988 176.000 -0.042 0.000 0.957 4 Q CA 1.154 56.868 55.803 -0.150 0.000 0.857 4 Q CB 0.042 28.496 28.738 -0.474 0.000 0.929 4 Q HN 0.354 nan 8.270 nan 0.000 0.453 5 F N 1.452 121.359 119.950 -0.073 0.000 2.259 5 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 5 F C 2.175 177.955 175.800 -0.032 0.000 1.088 5 F CA 1.030 59.012 58.000 -0.030 0.000 1.358 5 F CB -0.091 38.942 39.000 0.054 0.000 1.040 5 F HN -0.139 nan 8.300 nan 0.000 0.505 6 R N 1.244 121.697 120.500 -0.078 0.000 2.070 6 R HA -0.154 4.186 4.340 0.000 0.000 0.232 6 R C 1.633 177.866 176.300 -0.112 0.000 1.138 6 R CA 1.934 57.936 56.100 -0.164 0.000 0.936 6 R CB -0.359 29.908 30.300 -0.054 0.000 0.839 6 R HN 0.342 nan 8.270 nan 0.000 0.429 7 K N -0.180 120.200 120.400 -0.034 0.000 2.665 7 K HA 0.012 4.332 4.320 0.000 0.000 0.214 7 K C 1.381 178.007 176.600 0.042 0.000 1.032 7 K CA 0.366 56.660 56.287 0.012 0.000 1.198 7 K CB 0.245 32.776 32.500 0.052 0.000 0.941 7 K HN 0.233 nan 8.250 nan 0.000 0.491 8 M N 0.318 119.903 119.600 -0.026 0.000 2.691 8 M HA 0.137 4.617 4.480 0.000 0.000 0.261 8 M C 1.619 177.905 176.300 -0.022 0.000 1.227 8 M CA 0.630 55.929 55.300 -0.002 0.000 1.197 8 M CB 0.215 32.793 32.600 -0.038 0.000 1.294 8 M HN 0.188 nan 8.290 nan 0.000 0.508 9 I N 0.612 121.105 120.570 -0.130 0.000 2.099 9 I HA -0.352 3.818 4.170 0.000 0.000 0.239 9 I C 2.068 178.183 176.117 -0.003 0.000 1.066 9 I CA 1.497 62.730 61.300 -0.112 0.000 1.324 9 I CB -0.620 37.275 38.000 -0.176 0.000 1.037 9 I HN 0.243 nan 8.210 nan 0.000 0.401 10 K N 0.030 120.429 120.400 -0.003 0.000 2.228 10 K HA -0.285 4.035 4.320 0.000 0.000 0.205 10 K C 2.276 178.896 176.600 0.033 0.000 1.045 10 K CA 1.728 58.027 56.287 0.020 0.000 0.931 10 K CB -0.509 32.000 32.500 0.015 0.000 0.727 10 K HN 0.534 nan 8.250 nan 0.000 0.458 11 c N 0.943 119.570 118.600 0.045 0.000 2.440 11 c HA -0.073 4.497 4.570 0.000 0.000 0.278 11 c C 2.817 176.933 174.090 0.045 0.000 1.295 11 c CA 1.629 57.993 56.329 0.060 0.000 1.738 11 c CB -0.936 41.632 42.510 0.097 0.000 1.987 11 c HN 0.626 nan 8.230 nan 0.000 0.492 12 T N -1.964 112.613 114.554 0.038 0.000 3.081 12 T HA 0.287 4.637 4.350 0.000 0.000 0.255 12 T C 0.608 175.337 174.700 0.048 0.000 1.113 12 T CA 0.615 62.737 62.100 0.037 0.000 1.082 12 T CB -0.380 68.502 68.868 0.024 0.000 0.939 12 T HN 0.571 nan 8.240 nan 0.000 0.506 13 I N 1.231 121.831 120.570 0.051 0.000 2.850 13 I HA 0.314 4.484 4.170 0.000 0.000 0.282 13 I C -2.980 173.151 176.117 0.022 0.000 1.629 13 I CA -1.962 59.367 61.300 0.048 0.000 0.792 13 I CB 1.490 39.545 38.000 0.092 0.000 1.776 13 I HN -0.101 nan 8.210 nan 0.000 0.578 14 P HA 0.095 nan 4.420 nan 0.000 0.267 14 P C 1.092 178.383 177.300 -0.015 0.000 1.201 14 P CA 0.883 63.985 63.100 0.003 0.000 0.775 14 P CB 0.567 32.270 31.700 0.005 0.000 0.854 15 G N 0.844 109.631 108.800 -0.021 0.000 2.143 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 15 G C -0.055 174.809 174.900 -0.060 0.000 0.991 15 G CA 0.052 45.130 45.100 -0.036 0.000 0.689 15 G HN 0.597 nan 8.290 nan 0.000 0.522 16 I N -1.005 119.528 120.570 -0.063 0.000 3.067 16 I HA 0.769 4.939 4.170 0.000 0.000 0.312 16 I C -0.865 175.201 176.117 -0.085 0.000 1.073 16 I CA -1.435 59.802 61.300 -0.105 0.000 1.016 16 I CB 2.065 39.985 38.000 -0.133 0.000 1.227 16 I HN -0.015 nan 8.210 nan 0.000 0.456 17 E N 5.689 125.819 120.200 -0.117 0.000 2.346 17 E HA 0.423 4.773 4.350 0.000 0.000 0.239 17 E C -2.331 174.210 176.600 -0.098 0.000 0.943 17 E CA -2.594 53.755 56.400 -0.084 0.000 0.751 17 E CB 1.267 30.923 29.700 -0.074 0.000 1.241 17 E HN 0.213 nan 8.360 nan 0.000 0.423 18 P HA -0.237 nan 4.420 nan 0.000 0.218 18 P C 1.211 178.513 177.300 0.004 0.000 1.154 18 P CA 1.261 64.376 63.100 0.024 0.000 0.872 18 P CB 0.170 31.899 31.700 0.048 0.000 0.790 19 L N -1.049 120.169 121.223 -0.009 0.000 2.021 19 L HA -0.188 4.152 4.340 0.000 0.000 0.215 19 L C 2.127 178.993 176.870 -0.006 0.000 1.074 19 L CA 1.540 56.382 54.840 0.003 0.000 0.760 19 L CB -1.021 41.037 42.059 -0.002 0.000 0.889 19 L HN 0.079 nan 8.230 nan 0.000 0.433 20 L N -4.492 116.705 121.223 -0.042 0.000 2.640 20 L HA 0.338 4.678 4.340 0.000 0.000 0.230 20 L C 1.916 178.738 176.870 -0.080 0.000 1.123 20 L CA 0.746 55.559 54.840 -0.044 0.000 0.900 20 L CB -0.400 41.633 42.059 -0.044 0.000 1.146 20 L HN 0.058 nan 8.230 nan 0.000 0.484 21 A N 0.067 122.779 122.820 -0.181 0.000 1.963 21 A HA 0.234 4.554 4.320 0.000 0.000 0.207 21 A C 1.415 178.799 177.584 -0.334 0.000 1.243 21 A CA 0.401 52.230 52.037 -0.346 0.000 0.728 21 A CB -0.234 18.340 19.000 -0.710 0.000 0.895 21 A HN 0.336 nan 8.150 nan 0.000 0.467 22 F N 0.103 120.039 119.950 -0.025 0.000 2.695 22 F HA 0.360 4.887 4.527 -0.000 0.000 0.303 22 F C 1.021 176.802 175.800 -0.032 0.000 1.091 22 F CA -0.196 57.732 58.000 -0.120 0.000 1.300 22 F CB 0.343 39.132 39.000 -0.351 0.000 1.071 22 F HN 0.074 nan 8.300 nan 0.000 0.578 23 S N 0.153 115.941 115.700 0.147 0.000 2.472 23 S HA 0.453 4.923 4.470 0.000 0.000 0.303 23 S C 0.629 175.294 174.600 0.110 0.000 1.099 23 S CA -0.248 58.025 58.200 0.121 0.000 1.077 23 S CB 0.483 63.734 63.200 0.085 0.000 1.031 23 S HN 0.391 nan 8.310 nan 0.000 0.487 24 N N 1.042 119.804 118.700 0.102 0.000 2.943 24 N HA -0.198 4.542 4.740 0.000 0.000 0.185 24 N C -0.769 174.796 175.510 0.093 0.000 1.199 24 N CA 0.847 53.940 53.050 0.070 0.000 1.072 24 N CB -1.142 37.373 38.487 0.046 0.000 0.968 24 N HN 0.694 nan 8.380 nan 0.000 0.556 25 Y N 3.095 123.399 120.300 0.007 0.000 2.544 25 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 25 Y C 1.580 177.476 175.900 -0.006 0.000 1.136 25 Y CA 1.756 59.846 58.100 -0.017 0.000 1.417 25 Y CB -0.074 38.378 38.460 -0.013 0.000 1.229 25 Y HN 0.463 nan 8.280 nan 0.000 0.532 26 G N 3.809 112.644 108.800 0.058 0.000 2.578 26 G HA2 -0.341 3.619 3.960 0.000 0.000 0.284 26 G HA3 -0.341 3.619 3.960 0.000 0.000 0.284 26 G C 1.027 176.003 174.900 0.127 0.000 1.283 26 G CA -0.096 45.074 45.100 0.117 0.000 0.944 26 G HN 0.863 nan 8.290 nan 0.000 0.558 27 C N -1.801 117.612 119.300 0.187 0.000 2.485 27 C HA 0.272 4.732 4.460 0.000 0.000 0.278 27 C C 2.115 177.176 174.990 0.118 0.000 1.356 27 C CA 1.641 60.768 59.018 0.182 0.000 1.747 27 C CB -1.015 26.926 27.740 0.335 0.000 2.001 27 C HN 0.512 nan 8.230 nan 0.000 0.501 28 Y N -2.062 118.265 120.300 0.046 0.000 2.426 28 Y HA 0.251 4.801 4.550 0.000 0.000 0.249 28 Y C 1.618 177.543 175.900 0.042 0.000 1.103 28 Y CA -0.491 57.625 58.100 0.027 0.000 1.256 28 Y CB -0.468 37.982 38.460 -0.016 0.000 1.208 28 Y HN 0.098 nan 8.280 nan 0.000 0.519 29 c N 1.975 120.694 118.600 0.197 0.000 3.424 29 c HA 0.586 5.156 4.570 0.000 0.000 0.577 29 c C 1.483 175.653 174.090 0.134 0.000 1.086 29 c CA 0.640 57.052 56.329 0.138 0.000 1.153 29 c CB -2.044 40.513 42.510 0.077 0.000 1.411 29 c HN 0.751 nan 8.230 nan 0.000 0.636 30 G N 0.502 109.365 108.800 0.106 0.000 3.454 30 G HA2 0.266 4.226 3.960 0.000 0.000 0.162 30 G HA3 0.266 4.226 3.960 0.000 0.000 0.162 30 G C 0.036 174.973 174.900 0.061 0.000 1.223 30 G CA -0.165 44.983 45.100 0.080 0.000 1.394 30 G HN 0.281 nan 8.290 nan 0.000 0.709 31 K N 0.384 120.798 120.400 0.023 0.000 2.644 31 K HA 0.309 4.629 4.320 0.000 0.000 0.198 31 K C 0.776 177.356 176.600 -0.033 0.000 1.113 31 K CA 0.253 56.549 56.287 0.015 0.000 1.073 31 K CB 1.598 34.115 32.500 0.029 0.000 0.811 31 K HN 0.423 nan 8.250 nan 0.000 0.508 32 G N -0.103 108.638 108.800 -0.097 0.000 3.182 32 G HA2 0.471 4.431 3.960 0.000 0.000 0.167 32 G HA3 0.471 4.431 3.960 0.000 0.000 0.167 32 G C 0.259 174.966 174.900 -0.323 0.000 1.537 32 G CA 0.231 45.220 45.100 -0.184 0.000 1.046 32 G HN 0.170 nan 8.290 nan 0.000 0.580 33 G N -1.729 106.677 108.800 -0.657 0.000 2.467 33 G HA2 0.286 4.246 3.960 0.000 0.000 0.226 33 G HA3 0.286 4.246 3.960 0.000 0.000 0.226 33 G C -0.418 174.212 174.900 -0.449 0.000 1.162 33 G CA 0.291 44.814 45.100 -0.962 0.000 0.838 33 G HN 1.042 nan 8.290 nan 0.000 0.498 34 S N -0.230 115.227 115.700 -0.405 0.000 2.737 34 S HA 0.884 5.354 4.470 0.000 0.000 0.269 34 S C 0.371 175.029 174.600 0.097 0.000 1.150 34 S CA 0.504 58.688 58.200 -0.026 0.000 1.077 34 S CB 1.372 64.550 63.200 -0.037 0.000 1.075 34 S HN 2.259 nan 8.310 nan 0.000 0.476 35 G N 1.869 110.809 108.800 0.233 0.000 2.381 35 G HA2 0.036 3.996 3.960 0.000 0.000 0.672 35 G HA3 0.036 3.996 3.960 0.000 0.000 0.672 35 G C -0.761 174.285 174.900 0.243 0.000 1.324 35 G CA -0.959 44.262 45.100 0.202 0.000 0.975 35 G HN 0.600 nan 8.290 nan 0.000 0.593 36 T N 2.857 117.492 114.554 0.135 0.000 2.851 36 T HA 0.516 4.866 4.350 0.000 0.000 0.298 36 T C -1.985 172.764 174.700 0.082 0.000 0.977 36 T CA -0.264 61.882 62.100 0.076 0.000 1.126 36 T CB 1.151 70.047 68.868 0.048 0.000 0.916 36 T HN 0.488 nan 8.240 nan 0.000 0.529 37 P HA 0.036 nan 4.420 nan 0.000 0.267 37 P C 1.149 178.475 177.300 0.044 0.000 1.200 37 P CA -0.384 62.725 63.100 0.016 0.000 0.772 37 P CB 0.452 32.086 31.700 -0.110 0.000 0.855 38 V N -0.851 119.106 119.914 0.073 0.000 2.500 38 V HA 0.040 4.160 4.120 0.000 0.000 0.243 38 V C 0.331 176.453 176.094 0.046 0.000 1.039 38 V CA 1.365 63.696 62.300 0.051 0.000 1.053 38 V CB -0.817 31.029 31.823 0.039 0.000 0.695 38 V HN 0.318 nan 8.190 nan 0.000 0.463 39 D N -0.846 119.599 120.400 0.075 0.000 2.666 39 D HA 0.311 4.951 4.640 0.000 0.000 0.252 39 D C 1.138 177.460 176.300 0.036 0.000 1.143 39 D CA -0.166 53.874 54.000 0.067 0.000 1.096 39 D CB 1.260 42.139 40.800 0.131 0.000 1.260 39 D HN 0.156 nan 8.370 nan 0.000 0.633 40 E N -0.027 120.189 120.200 0.026 0.000 2.038 40 E HA -0.024 4.326 4.350 0.000 0.000 0.190 40 E C 1.990 178.586 176.600 -0.007 0.000 0.967 40 E CA 0.144 56.549 56.400 0.009 0.000 0.816 40 E CB -0.010 29.699 29.700 0.015 0.000 0.784 40 E HN 0.367 nan 8.360 nan 0.000 0.456 41 L N 1.608 122.814 121.223 -0.029 0.000 2.089 41 L HA -0.258 4.082 4.340 0.000 0.000 0.213 41 L C 2.292 179.074 176.870 -0.146 0.000 1.079 41 L CA 2.033 56.806 54.840 -0.112 0.000 0.758 41 L CB -0.331 41.581 42.059 -0.244 0.000 0.891 41 L HN 0.285 nan 8.230 nan 0.000 0.433 42 D N -0.054 120.306 120.400 -0.067 0.000 2.097 42 D HA -0.219 4.421 4.640 0.000 0.000 0.195 42 D C 2.233 178.525 176.300 -0.013 0.000 0.989 42 D CA 1.477 55.483 54.000 0.009 0.000 0.827 42 D CB 0.010 40.895 40.800 0.143 0.000 0.966 42 D HN 0.305 nan 8.370 nan 0.000 0.456 43 R N -0.417 120.056 120.500 -0.046 0.000 2.120 43 R HA -0.060 4.280 4.340 0.000 0.000 0.234 43 R C 2.672 178.921 176.300 -0.085 0.000 1.123 43 R CA 1.095 57.129 56.100 -0.110 0.000 0.975 43 R CB -0.692 29.555 30.300 -0.088 0.000 0.866 43 R HN 0.282 nan 8.270 nan 0.000 0.446 44 c N -0.049 118.546 118.600 -0.008 0.000 2.410 44 c HA -0.145 4.425 4.570 0.000 0.000 0.281 44 c C 2.802 176.915 174.090 0.039 0.000 1.318 44 c CA 0.299 56.644 56.329 0.026 0.000 1.776 44 c CB -0.944 41.651 42.510 0.142 0.000 1.942 44 c HN 0.624 nan 8.230 nan 0.000 0.508 45 c N -0.849 117.800 118.600 0.081 0.000 2.475 45 c HA -0.084 4.486 4.570 0.000 0.000 0.279 45 c C 2.653 176.741 174.090 -0.002 0.000 1.322 45 c CA 0.670 57.061 56.329 0.104 0.000 1.734 45 c CB -1.379 41.212 42.510 0.134 0.000 2.005 45 c HN 0.669 nan 8.230 nan 0.000 0.495 46 Q N 0.351 120.056 119.800 -0.157 0.000 2.436 46 Q HA -0.116 4.224 4.340 0.000 0.000 0.209 46 Q C 1.723 177.307 176.000 -0.693 0.000 0.965 46 Q CA 1.113 56.646 55.803 -0.450 0.000 0.910 46 Q CB 0.070 28.274 28.738 -0.890 0.000 0.980 46 Q HN 0.603 nan 8.270 nan 0.000 0.491 47 T N -0.988 113.364 114.554 -0.336 0.000 2.894 47 T HA -0.081 4.269 4.350 0.000 0.000 0.258 47 T C 1.375 176.025 174.700 -0.082 0.000 1.043 47 T CA 0.668 62.660 62.100 -0.180 0.000 1.141 47 T CB -0.220 68.614 68.868 -0.056 0.000 0.873 47 T HN 0.459 nan 8.240 nan 0.000 0.449 48 H N 0.845 119.770 119.070 -0.240 0.000 2.387 48 H HA -0.116 4.440 4.556 0.000 0.000 0.299 48 H C 1.552 176.722 175.328 -0.263 0.000 1.090 48 H CA 1.355 57.194 56.048 -0.348 0.000 1.332 48 H CB 0.163 29.641 29.762 -0.473 0.000 1.386 48 H HN 0.279 nan 8.280 nan 0.000 0.516 49 D N -0.587 119.730 120.400 -0.139 0.000 2.178 49 D HA -0.131 4.509 4.640 0.000 0.000 0.201 49 D C 1.781 178.155 176.300 0.123 0.000 0.980 49 D CA 1.058 55.022 54.000 -0.060 0.000 0.842 49 D CB -0.241 40.515 40.800 -0.073 0.000 0.948 49 D HN 0.542 nan 8.370 nan 0.000 0.472 50 Y N -0.356 119.979 120.300 0.057 0.000 2.176 50 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 50 Y C 2.725 178.692 175.900 0.111 0.000 1.122 50 Y CA 0.360 58.505 58.100 0.075 0.000 1.128 50 Y CB -0.376 38.115 38.460 0.053 0.000 1.005 50 Y HN 0.114 nan 8.280 nan 0.000 0.509 51 c N 0.202 118.955 118.600 0.254 0.000 2.413 51 c HA -0.265 4.305 4.570 0.000 0.000 0.277 51 c C 2.534 176.790 174.090 0.277 0.000 1.228 51 c CA 1.036 57.511 56.329 0.243 0.000 1.731 51 c CB -1.497 41.020 42.510 0.010 0.000 2.042 51 c HN 0.546 nan 8.230 nan 0.000 0.468 52 Y N 1.310 121.536 120.300 -0.123 0.000 2.333 52 Y HA -0.052 4.498 4.550 0.000 0.000 0.290 52 Y C 2.229 178.145 175.900 0.027 0.000 1.144 52 Y CA 1.989 60.007 58.100 -0.136 0.000 1.228 52 Y CB -0.616 37.659 38.460 -0.308 0.000 0.985 52 Y HN 0.448 nan 8.280 nan 0.000 0.542 53 D N -1.016 119.529 120.400 0.241 0.000 2.349 53 D HA -0.045 4.595 4.640 0.000 0.000 0.215 53 D C 2.016 178.420 176.300 0.175 0.000 1.016 53 D CA 0.582 54.698 54.000 0.193 0.000 0.870 53 D CB 0.076 41.004 40.800 0.214 0.000 0.917 53 D HN 0.330 nan 8.370 nan 0.000 0.524 54 K N 0.514 121.055 120.400 0.235 0.000 2.168 54 K HA 0.136 4.456 4.320 0.000 0.000 0.201 54 K C 1.884 178.642 176.600 0.263 0.000 1.049 54 K CA 0.539 56.960 56.287 0.222 0.000 0.974 54 K CB 0.184 32.870 32.500 0.311 0.000 0.792 54 K HN -0.065 nan 8.250 nan 0.000 0.463 55 A N 1.631 124.735 122.820 0.474 0.000 2.070 55 A HA -0.130 4.190 4.320 0.000 0.000 0.220 55 A C 1.727 179.425 177.584 0.189 0.000 1.159 55 A CA 1.331 53.642 52.037 0.458 0.000 0.656 55 A CB -0.240 18.946 19.000 0.309 0.000 0.800 55 A HN 0.308 nan 8.150 nan 0.000 0.453 56 K N -0.668 119.809 120.400 0.128 0.000 2.044 56 K HA 0.082 4.402 4.320 0.000 0.000 0.204 56 K C 1.842 178.490 176.600 0.080 0.000 1.049 56 K CA 0.990 57.324 56.287 0.079 0.000 0.945 56 K CB -0.209 32.331 32.500 0.068 0.000 0.724 56 K HN 0.407 nan 8.250 nan 0.000 0.440 57 I N 1.562 122.179 120.570 0.077 0.000 2.394 57 I HA -0.170 4.000 4.170 0.000 0.000 0.251 57 I C 0.685 176.818 176.117 0.027 0.000 1.136 57 I CA 1.050 62.372 61.300 0.037 0.000 1.425 57 I CB -0.740 37.268 38.000 0.014 0.000 1.079 57 I HN 0.312 nan 8.210 nan 0.000 0.425 58 H N 4.837 123.864 119.070 -0.071 0.000 3.241 58 H HA -0.066 4.490 4.556 -0.000 0.000 0.236 58 H C -2.038 173.234 175.328 -0.093 0.000 0.801 58 H CA -1.138 54.820 56.048 -0.149 0.000 1.394 58 H CB -0.052 29.595 29.762 -0.192 0.000 1.482 58 H HN 0.082 nan 8.280 nan 0.000 0.500 59 P HA 0.052 nan 4.420 nan 0.000 0.258 59 P C 0.114 177.497 177.300 0.139 0.000 1.563 59 P CA 0.742 63.857 63.100 0.025 0.000 1.241 59 P CB -0.086 31.572 31.700 -0.072 0.000 1.811 60 E N -0.072 120.244 120.200 0.194 0.000 1.995 60 E HA -0.013 4.337 4.350 0.000 0.000 0.133 60 E C -1.093 175.532 176.600 0.042 0.000 0.741 60 E CA -0.014 56.463 56.400 0.130 0.000 1.329 60 E CB -0.759 29.057 29.700 0.194 0.000 2.320 60 E HN 0.246 nan 8.360 nan 0.000 0.517 61 c N 1.567 120.193 118.600 0.042 0.000 2.439 61 c HA 0.443 5.013 4.570 0.000 0.000 0.298 61 c C 1.249 175.348 174.090 0.016 0.000 1.094 61 c CA -0.600 55.726 56.329 -0.005 0.000 1.609 61 c CB -0.584 41.915 42.510 -0.019 0.000 1.723 61 c HN 0.344 nan 8.230 nan 0.000 0.423 62 R N 1.354 121.861 120.500 0.012 0.000 2.041 62 R HA 0.247 4.587 4.340 0.000 0.000 0.221 62 R C 1.698 178.001 176.300 0.005 0.000 1.196 62 R CA 1.126 57.233 56.100 0.011 0.000 0.969 62 R CB -0.244 30.062 30.300 0.010 0.000 0.858 62 R HN 0.672 nan 8.270 nan 0.000 0.444 63 G N 0.705 109.506 108.800 0.002 0.000 3.022 63 G HA2 0.302 4.262 3.960 0.000 0.000 0.157 63 G HA3 0.302 4.262 3.960 0.000 0.000 0.157 63 G C -0.203 174.691 174.900 -0.009 0.000 1.468 63 G CA -0.804 44.293 45.100 -0.004 0.000 1.058 63 G HN 0.065 nan 8.290 nan 0.000 0.581 64 I N 1.637 122.198 120.570 -0.014 0.000 2.671 64 I HA 0.045 4.215 4.170 0.000 0.000 0.285 64 I C 0.065 176.173 176.117 -0.015 0.000 1.148 64 I CA 0.727 62.012 61.300 -0.025 0.000 1.386 64 I CB -0.250 37.736 38.000 -0.025 0.000 1.406 64 I HN 0.300 nan 8.210 nan 0.000 0.540 65 L N 5.613 126.823 121.223 -0.023 0.000 3.468 65 L HA -0.219 4.121 4.340 0.000 0.000 0.537 65 L C 0.836 177.735 176.870 0.048 0.000 1.321 65 L CA 0.516 55.370 54.840 0.024 0.000 0.899 65 L CB -1.579 40.502 42.059 0.037 0.000 1.635 65 L HN 0.874 nan 8.230 nan 0.000 0.856 66 S N -2.811 112.911 115.700 0.037 0.000 2.666 66 S HA 0.317 4.787 4.470 0.000 0.000 0.239 66 S C 0.970 175.581 174.600 0.019 0.000 1.031 66 S CA 0.151 58.364 58.200 0.022 0.000 1.015 66 S CB 1.054 64.257 63.200 0.006 0.000 0.981 66 S HN 0.573 nan 8.310 nan 0.000 0.547 67 G N 2.584 111.420 108.800 0.060 0.000 2.636 67 G HA2 0.434 4.394 3.960 0.000 0.000 0.246 67 G HA3 0.434 4.394 3.960 0.000 0.000 0.246 67 G C -1.730 173.145 174.900 -0.042 0.000 1.216 67 G CA -1.242 43.890 45.100 0.054 0.000 0.854 67 G HN 0.108 nan 8.290 nan 0.000 0.572 68 P HA -0.087 nan 4.420 nan 0.000 0.215 68 P C 2.170 179.237 177.300 -0.389 0.000 1.157 68 P CA 1.550 64.312 63.100 -0.564 0.000 0.868 68 P CB 0.215 31.199 31.700 -1.194 0.000 0.788 69 S N -1.925 113.624 115.700 -0.252 0.000 2.428 69 S HA -0.018 4.452 4.470 0.000 0.000 0.230 69 S C 1.144 175.427 174.600 -0.529 0.000 1.014 69 S CA 1.087 59.081 58.200 -0.343 0.000 0.957 69 S CB -0.753 62.166 63.200 -0.470 0.000 0.784 69 S HN 0.136 nan 8.310 nan 0.000 0.499 70 F N 0.816 120.745 119.950 -0.035 0.000 2.706 70 F HA 0.317 4.844 4.527 0.000 0.000 0.308 70 F C 0.784 176.562 175.800 -0.037 0.000 1.095 70 F CA -0.695 57.289 58.000 -0.026 0.000 1.244 70 F CB -0.162 38.828 39.000 -0.016 0.000 1.063 70 F HN 0.016 nan 8.300 nan 0.000 0.582 71 N N 1.071 119.824 118.700 0.088 0.000 2.402 71 N HA 0.066 4.806 4.740 0.000 0.000 0.252 71 N C -0.530 174.988 175.510 0.014 0.000 1.118 71 N CA -0.034 53.050 53.050 0.057 0.000 0.945 71 N CB 0.447 38.958 38.487 0.040 0.000 1.147 71 N HN -0.089 nan 8.380 nan 0.000 0.495 72 T N 4.323 118.872 114.554 -0.008 0.000 2.743 72 T HA 0.074 4.424 4.350 0.000 0.000 0.290 72 T C -0.352 174.330 174.700 -0.029 0.000 0.908 72 T CA 0.052 62.096 62.100 -0.094 0.000 1.092 72 T CB -0.352 68.488 68.868 -0.046 0.000 0.882 72 T HN 0.377 nan 8.240 nan 0.000 0.531 73 Y N 1.420 121.751 120.300 0.051 0.000 2.496 73 Y HA 0.793 5.343 4.550 -0.000 0.000 0.325 73 Y C -0.032 175.948 175.900 0.134 0.000 1.271 73 Y CA -2.313 55.827 58.100 0.067 0.000 1.368 73 Y CB 0.561 39.044 38.460 0.038 0.000 1.415 73 Y HN 0.504 nan 8.280 nan 0.000 0.527 74 A N 1.688 124.751 122.820 0.404 0.000 2.258 74 A HA 0.649 4.969 4.320 0.000 0.000 0.316 74 A C -1.523 176.297 177.584 0.394 0.000 1.279 74 A CA -0.563 51.653 52.037 0.298 0.000 0.876 74 A CB -0.606 18.482 19.000 0.147 0.000 1.170 74 A HN 0.851 nan 8.150 nan 0.000 0.520 75 Y N 0.248 120.675 120.300 0.212 0.000 2.638 75 Y HA 0.793 5.343 4.550 -0.000 0.000 0.339 75 Y C -1.030 174.932 175.900 0.103 0.000 1.084 75 Y CA -1.648 56.553 58.100 0.169 0.000 1.068 75 Y CB 1.168 39.789 38.460 0.269 0.000 1.294 75 Y HN 0.687 nan 8.280 nan 0.000 0.480 76 D N -0.032 120.318 120.400 -0.082 0.000 2.857 76 D HA 0.487 5.127 4.640 0.000 0.000 0.227 76 D C -1.923 174.377 176.300 0.001 0.000 1.192 76 D CA -0.557 53.329 54.000 -0.189 0.000 0.857 76 D CB 1.897 42.650 40.800 -0.079 0.000 1.645 76 D HN 1.001 nan 8.370 nan 0.000 0.482 77 c N 3.055 121.638 118.600 -0.028 0.000 2.571 77 c HA 0.795 5.365 4.570 0.000 0.000 0.343 77 c C -1.041 173.061 174.090 0.020 0.000 1.082 77 c CA -0.084 56.287 56.329 0.069 0.000 1.339 77 c CB 0.075 42.689 42.510 0.173 0.000 1.893 77 c HN 0.712 nan 8.230 nan 0.000 0.445 78 T N 4.216 118.780 114.554 0.016 0.000 2.876 78 T HA 0.571 4.921 4.350 0.000 0.000 0.289 78 T C 0.013 174.722 174.700 0.015 0.000 1.014 78 T CA 0.807 62.910 62.100 0.006 0.000 0.986 78 T CB 1.290 70.155 68.868 -0.006 0.000 1.021 78 T HN 1.073 nan 8.240 nan 0.000 0.458 79 D N 2.535 122.943 120.400 0.013 0.000 4.084 79 D HA -0.142 4.498 4.640 0.000 0.000 0.147 79 D C 0.509 176.821 176.300 0.021 0.000 0.905 79 D CA 2.239 56.248 54.000 0.014 0.000 1.071 79 D CB -1.319 39.488 40.800 0.012 0.000 0.563 79 D HN 0.947 nan 8.370 nan 0.000 0.588 80 G N 1.023 109.836 108.800 0.022 0.000 4.951 80 G HA2 0.515 4.475 3.960 0.000 0.000 0.282 80 G HA3 0.515 4.475 3.960 0.000 0.000 0.282 80 G C -0.380 174.537 174.900 0.029 0.000 1.301 80 G CA 0.606 45.722 45.100 0.026 0.000 0.975 80 G HN 0.450 nan 8.290 nan 0.000 0.589 81 K N 0.417 120.839 120.400 0.036 0.000 2.587 81 K HA 0.540 4.860 4.320 0.000 0.000 0.276 81 K C -1.384 175.251 176.600 0.057 0.000 0.956 81 K CA -0.757 55.553 56.287 0.038 0.000 0.857 81 K CB 1.615 34.130 32.500 0.025 0.000 1.431 81 K HN 0.080 nan 8.250 nan 0.000 0.420 82 L N 1.452 122.714 121.223 0.065 0.000 2.352 82 L HA 0.673 5.013 4.340 0.000 0.000 0.269 82 L C -0.438 176.478 176.870 0.078 0.000 1.034 82 L CA -0.569 54.335 54.840 0.107 0.000 0.806 82 L CB 2.132 44.269 42.059 0.130 0.000 1.244 82 L HN 0.713 nan 8.230 nan 0.000 0.447 83 T N -0.857 113.760 114.554 0.105 0.000 2.889 83 T HA 0.375 4.725 4.350 0.000 0.000 0.315 83 T C -1.239 173.523 174.700 0.103 0.000 1.291 83 T CA -0.518 61.623 62.100 0.067 0.000 1.028 83 T CB 1.507 70.401 68.868 0.043 0.000 1.235 83 T HN 0.476 nan 8.240 nan 0.000 0.491 84 c N 2.444 121.080 118.600 0.060 0.000 2.355 84 c HA 0.473 5.043 4.570 0.000 0.000 0.332 84 c C 1.438 175.565 174.090 0.062 0.000 1.255 84 c CA -0.807 55.565 56.329 0.071 0.000 1.792 84 c CB 0.392 42.890 42.510 -0.020 0.000 2.300 84 c HN 0.901 nan 8.230 nan 0.000 0.515 85 N N 0.829 119.581 118.700 0.086 0.000 2.388 85 N HA 0.022 4.762 4.740 0.000 0.000 0.176 85 N C -0.049 175.494 175.510 0.056 0.000 1.062 85 N CA 0.268 53.353 53.050 0.059 0.000 0.895 85 N CB -0.083 38.432 38.487 0.048 0.000 1.018 85 N HN 0.711 nan 8.380 nan 0.000 0.456 86 D N 1.159 121.603 120.400 0.073 0.000 2.370 86 D HA 0.015 4.655 4.640 0.000 0.000 0.235 86 D C 0.378 176.703 176.300 0.041 0.000 1.228 86 D CA 0.810 54.847 54.000 0.062 0.000 0.884 86 D CB 0.574 41.417 40.800 0.073 0.000 1.201 86 D HN 0.001 nan 8.370 nan 0.000 0.456 87 Q N 0.988 120.809 119.800 0.035 0.000 3.793 87 Q HA 0.107 4.447 4.340 0.000 0.000 0.167 87 Q C -0.660 175.356 176.000 0.026 0.000 0.828 87 Q CA -0.253 55.567 55.803 0.028 0.000 0.847 87 Q CB -0.044 28.708 28.738 0.024 0.000 1.498 87 Q HN 0.653 nan 8.270 nan 0.000 0.471 88 K N 1.190 121.606 120.400 0.027 0.000 1.326 88 K HA -0.054 4.266 4.320 0.000 0.000 0.093 88 K C -1.035 175.579 176.600 0.024 0.000 2.487 88 K CA 0.397 56.698 56.287 0.024 0.000 1.057 88 K CB -0.640 31.873 32.500 0.022 0.000 2.770 88 K HN 0.331 nan 8.250 nan 0.000 0.335 89 D N 2.628 123.044 120.400 0.026 0.000 2.631 89 D HA 0.169 4.809 4.640 0.000 0.000 0.227 89 D C 0.408 176.718 176.300 0.017 0.000 1.146 89 D CA 0.123 54.136 54.000 0.021 0.000 1.009 89 D CB 0.662 41.477 40.800 0.026 0.000 1.057 89 D HN 0.288 nan 8.370 nan 0.000 0.509 90 K N 0.483 120.896 120.400 0.022 0.000 2.127 90 K HA -0.215 4.105 4.320 0.000 0.000 0.208 90 K C 2.013 178.604 176.600 -0.015 0.000 1.047 90 K CA 1.235 57.542 56.287 0.033 0.000 0.927 90 K CB -0.222 32.318 32.500 0.067 0.000 0.716 90 K HN 0.406 nan 8.250 nan 0.000 0.450 91 c N 1.589 120.127 118.600 -0.104 0.000 2.425 91 c HA -0.070 4.500 4.570 0.000 0.000 0.277 91 c C 2.203 176.241 174.090 -0.088 0.000 1.280 91 c CA 0.835 57.014 56.329 -0.250 0.000 1.744 91 c CB -0.525 41.845 42.510 -0.234 0.000 1.989 91 c HN 0.352 nan 8.230 nan 0.000 0.491 92 K N -0.038 120.348 120.400 -0.024 0.000 2.362 92 K HA 0.024 4.344 4.320 0.000 0.000 0.200 92 K C 1.712 178.306 176.600 -0.010 0.000 1.046 92 K CA 0.965 57.269 56.287 0.027 0.000 0.952 92 K CB -0.042 32.504 32.500 0.076 0.000 0.753 92 K HN 0.588 nan 8.250 nan 0.000 0.466 93 L N -0.976 120.239 121.223 -0.015 0.000 2.357 93 L HA 0.009 4.349 4.340 0.000 0.000 0.211 93 L C 1.992 178.837 176.870 -0.042 0.000 1.075 93 L CA 0.103 54.918 54.840 -0.042 0.000 0.830 93 L CB -0.212 41.854 42.059 0.011 0.000 0.996 93 L HN 0.064 nan 8.230 nan 0.000 0.467 94 F N 1.176 121.057 119.950 -0.115 0.000 2.269 94 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 94 F C 2.153 177.882 175.800 -0.118 0.000 1.082 94 F CA 1.249 59.202 58.000 -0.079 0.000 1.360 94 F CB 0.042 39.010 39.000 -0.054 0.000 1.041 94 F HN -0.105 nan 8.300 nan 0.000 0.512 95 I N -0.539 119.842 120.570 -0.316 0.000 2.235 95 I HA -0.224 3.946 4.170 0.000 0.000 0.241 95 I C 2.816 178.628 176.117 -0.508 0.000 1.085 95 I CA 1.136 62.195 61.300 -0.402 0.000 1.378 95 I CB -1.813 36.071 38.000 -0.193 0.000 1.076 95 I HN 0.306 nan 8.210 nan 0.000 0.415 96 c N 1.893 120.068 118.600 -0.708 0.000 2.422 96 c HA -0.051 4.519 4.570 0.000 0.000 0.286 96 c C 2.096 175.838 174.090 -0.581 0.000 1.412 96 c CA 0.770 56.380 56.329 -1.198 0.000 1.786 96 c CB -1.437 40.389 42.510 -1.141 0.000 1.835 96 c HN 0.435 nan 8.230 nan 0.000 0.533 97 N N -0.822 117.648 118.700 -0.383 0.000 2.270 97 N HA 0.145 4.885 4.740 0.000 0.000 0.198 97 N C 0.824 176.177 175.510 -0.261 0.000 1.117 97 N CA 0.381 53.282 53.050 -0.248 0.000 0.845 97 N CB -0.074 38.331 38.487 -0.136 0.000 0.980 97 N HN 0.548 nan 8.380 nan 0.000 0.486 98 c N -0.700 117.699 118.600 -0.335 0.000 3.228 98 c HA 0.257 4.827 4.570 0.000 0.000 0.290 98 c C 1.478 175.418 174.090 -0.251 0.000 1.301 98 c CA -0.263 55.902 56.329 -0.273 0.000 1.703 98 c CB 0.108 42.415 42.510 -0.338 0.000 2.141 98 c HN 0.242 nan 8.230 nan 0.000 0.656 99 D N 0.965 121.186 120.400 -0.298 0.000 2.324 99 D HA -0.000 4.640 4.640 0.000 0.000 0.212 99 D C 2.253 178.474 176.300 -0.132 0.000 0.984 99 D CA 0.519 54.319 54.000 -0.334 0.000 0.885 99 D CB -0.155 40.547 40.800 -0.164 0.000 0.996 99 D HN 0.513 nan 8.370 nan 0.000 0.505 100 R N 0.140 120.544 120.500 -0.160 0.000 2.119 100 R HA 0.063 4.403 4.340 0.000 0.000 0.222 100 R C 1.521 177.749 176.300 -0.121 0.000 1.088 100 R CA 1.331 57.373 56.100 -0.098 0.000 0.984 100 R CB -0.522 29.729 30.300 -0.082 0.000 0.884 100 R HN -0.131 nan 8.270 nan 0.000 0.447 101 T N 0.625 115.084 114.554 -0.159 0.000 2.770 101 T HA 0.052 4.402 4.350 0.000 0.000 0.263 101 T C 1.888 176.445 174.700 -0.237 0.000 1.039 101 T CA 1.344 63.350 62.100 -0.157 0.000 1.142 101 T CB -0.246 68.540 68.868 -0.138 0.000 0.868 101 T HN 0.479 nan 8.240 nan 0.000 0.435 102 A N 1.670 124.286 122.820 -0.341 0.000 1.845 102 A HA 0.130 4.450 4.320 0.000 0.000 0.215 102 A C 2.659 179.755 177.584 -0.813 0.000 1.195 102 A CA 1.997 53.665 52.037 -0.616 0.000 0.616 102 A CB -1.363 17.147 19.000 -0.817 0.000 0.832 102 A HN 0.489 nan 8.150 nan 0.000 0.443 103 A N -0.653 121.905 122.820 -0.437 0.000 1.917 103 A HA -0.226 4.095 4.320 0.000 0.000 0.219 103 A C 2.300 179.741 177.584 -0.238 0.000 1.182 103 A CA 2.137 53.949 52.037 -0.374 0.000 0.633 103 A CB -0.633 18.297 19.000 -0.117 0.000 0.819 103 A HN 0.568 nan 8.150 nan 0.000 0.448 104 M N -0.981 118.514 119.600 -0.175 0.000 2.159 104 M HA -0.167 4.313 4.480 0.000 0.000 0.263 104 M C 2.556 178.808 176.300 -0.079 0.000 1.063 104 M CA 1.611 56.857 55.300 -0.090 0.000 1.110 104 M CB -0.789 31.769 32.600 -0.070 0.000 1.374 104 M HN 0.789 nan 8.290 nan 0.000 0.411 105 c N 0.982 119.492 118.600 -0.150 0.000 2.413 105 c HA -0.202 4.368 4.570 0.000 0.000 0.277 105 c C 2.572 176.701 174.090 0.065 0.000 1.228 105 c CA 0.670 56.959 56.329 -0.066 0.000 1.731 105 c CB -1.272 41.174 42.510 -0.107 0.000 2.042 105 c HN 0.485 nan 8.230 nan 0.000 0.468 106 F N 2.279 122.118 119.950 -0.185 0.000 2.147 106 F HA -0.106 4.421 4.527 -0.000 0.000 0.301 106 F C 2.763 178.522 175.800 -0.069 0.000 1.084 106 F CA 1.313 59.164 58.000 -0.247 0.000 1.268 106 F CB -1.706 36.982 39.000 -0.520 0.000 1.009 106 F HN 0.424 nan 8.300 nan 0.000 0.486 107 A N -0.625 122.280 122.820 0.141 0.000 1.972 107 A HA -0.147 4.173 4.320 0.000 0.000 0.219 107 A C 2.345 179.983 177.584 0.089 0.000 1.169 107 A CA 1.202 53.301 52.037 0.103 0.000 0.635 107 A CB -0.247 18.787 19.000 0.057 0.000 0.810 107 A HN 0.104 nan 8.150 nan 0.000 0.446 108 K N 0.009 120.455 120.400 0.076 0.000 2.049 108 K HA 0.274 4.594 4.320 0.000 0.000 0.214 108 K C 1.218 177.863 176.600 0.074 0.000 1.026 108 K CA 0.658 56.981 56.287 0.061 0.000 0.954 108 K CB -1.441 31.082 32.500 0.039 0.000 0.838 108 K HN 0.377 nan 8.250 nan 0.000 0.450 109 A N 4.051 126.913 122.820 0.069 0.000 2.591 109 A HA -0.068 4.252 4.320 0.000 0.000 0.265 109 A C -2.152 175.484 177.584 0.086 0.000 0.946 109 A CA -0.353 51.721 52.037 0.062 0.000 0.928 109 A CB -1.182 17.843 19.000 0.042 0.000 0.816 109 A HN 0.120 nan 8.150 nan 0.000 0.466 110 P HA 0.090 nan 4.420 nan 0.000 0.267 110 P C -0.435 176.951 177.300 0.144 0.000 1.205 110 P CA 0.288 63.452 63.100 0.107 0.000 0.765 110 P CB 0.215 31.961 31.700 0.076 0.000 0.828 111 Y N 3.948 124.291 120.300 0.071 0.000 2.402 111 Y HA 0.132 4.682 4.550 -0.000 0.000 0.333 111 Y C 0.632 176.618 175.900 0.144 0.000 1.076 111 Y CA 0.484 58.650 58.100 0.111 0.000 1.299 111 Y CB 0.587 39.085 38.460 0.063 0.000 1.197 111 Y HN 0.194 nan 8.280 nan 0.000 0.517 112 K N 5.917 126.236 120.400 -0.135 0.000 2.540 112 K HA 0.054 4.374 4.320 0.000 0.000 0.218 112 K C 0.333 176.761 176.600 -0.287 0.000 1.017 112 K CA -0.291 55.942 56.287 -0.089 0.000 1.029 112 K CB 1.327 33.808 32.500 -0.032 0.000 1.348 112 K HN 0.759 nan 8.250 nan 0.000 0.508 113 E N 2.211 122.326 120.200 -0.141 0.000 2.333 113 E HA -0.234 4.116 4.350 0.000 0.000 0.200 113 E C 1.463 177.939 176.600 -0.207 0.000 1.010 113 E CA 1.665 57.995 56.400 -0.117 0.000 0.841 113 E CB 0.244 30.015 29.700 0.117 0.000 0.757 113 E HN 0.596 nan 8.360 nan 0.000 0.508 114 E N -0.619 119.479 120.200 -0.170 0.000 2.268 114 E HA -0.149 4.201 4.350 0.000 0.000 0.195 114 E C 0.288 176.750 176.600 -0.230 0.000 0.995 114 E CA 0.763 57.075 56.400 -0.148 0.000 0.836 114 E CB -0.056 29.589 29.700 -0.091 0.000 0.763 114 E HN 0.118 nan 8.360 nan 0.000 0.491 115 N N 2.131 120.592 118.700 -0.398 0.000 2.761 115 N HA 0.093 4.833 4.740 0.000 0.000 0.317 115 N C -1.074 173.858 175.510 -0.964 0.000 1.546 115 N CA -0.103 52.636 53.050 -0.518 0.000 1.015 115 N CB 0.386 38.657 38.487 -0.360 0.000 1.343 115 N HN 0.313 nan 8.380 nan 0.000 0.504 116 N N -0.535 117.758 118.700 -0.678 0.000 2.371 116 N HA 0.244 4.984 4.740 0.000 0.000 0.280 116 N C -0.852 174.516 175.510 -0.237 0.000 1.084 116 N CA -0.335 52.368 53.050 -0.579 0.000 0.892 116 N CB 1.617 39.673 38.487 -0.718 0.000 1.653 116 N HN 0.039 nan 8.380 nan 0.000 0.480 117 R N 0.016 120.437 120.500 -0.132 0.000 3.078 117 R HA -0.131 4.209 4.340 0.000 0.000 0.264 117 R C -0.880 175.381 176.300 -0.065 0.000 1.049 117 R CA 0.664 56.723 56.100 -0.069 0.000 0.689 117 R CB -2.277 27.988 30.300 -0.058 0.000 1.286 117 R HN 0.695 nan 8.270 nan 0.000 0.390 118 I N -2.267 118.268 120.570 -0.058 0.000 3.343 118 I HA 0.656 4.826 4.170 0.000 0.000 0.315 118 I C -0.390 175.710 176.117 -0.029 0.000 1.153 118 I CA -1.507 59.765 61.300 -0.046 0.000 0.952 118 I CB 1.504 39.470 38.000 -0.057 0.000 1.287 118 I HN 0.159 nan 8.210 nan 0.000 0.472 119 D N 0.497 120.883 120.400 -0.023 0.000 2.780 119 D HA 0.823 5.463 4.640 0.000 0.000 0.242 119 D C -0.941 175.354 176.300 -0.009 0.000 1.135 119 D CA -0.592 53.399 54.000 -0.015 0.000 0.859 119 D CB 2.137 42.929 40.800 -0.014 0.000 1.530 119 D HN 1.275 nan 8.370 nan 0.000 0.493 120 A N 1.595 124.413 122.820 -0.003 0.000 0.663 120 A HA 0.415 4.735 4.320 0.000 0.000 0.177 120 A C 0.116 177.712 177.584 0.019 0.000 0.845 120 A CA -0.381 51.660 52.037 0.006 0.000 0.486 120 A CB -0.470 18.534 19.000 0.006 0.000 0.373 120 A HN 0.730 nan 8.150 nan 0.000 0.331 121 S N 0.000 115.712 115.700 0.020 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.221 58.200 0.035 0.000 1.107 121 S CB 0.000 63.219 63.200 0.032 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517