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 1zl7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLWQFGKMIN YVMGESGVLQ YLSYGcYcGL GGQGQPTDAT DRccFVHDcc DATA SEQUENCE YGKVTGcNPK IDSYTYSKKN GDVVcGGDNP cKKQIcEcDR VATTcFRDNK DATA SEQUENCE DTYDIKYWFY GAKNcQEKSE Pc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.674 174.600 0.123 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.276 63.200 0.126 0.000 0.593 2 L N -0.010 121.268 121.223 0.092 0.000 2.265 2 L HA 0.015 4.354 4.340 -0.002 0.000 0.215 2 L C 1.995 178.874 176.870 0.014 0.000 1.117 2 L CA 1.405 56.317 54.840 0.120 0.000 0.782 2 L CB -0.502 41.549 42.059 -0.013 0.000 0.914 2 L HN 0.771 nan 8.230 nan 0.000 0.441 3 W N 0.177 121.553 121.300 0.127 0.000 2.358 3 W HA -0.197 4.462 4.660 -0.003 0.000 0.303 3 W C 2.670 179.248 176.519 0.098 0.000 1.208 3 W CA 0.750 58.151 57.345 0.093 0.000 1.274 3 W CB -0.405 29.085 29.460 0.051 0.000 1.138 3 W HN 0.136 nan 8.180 nan 0.000 0.515 4 Q N -0.949 119.005 119.800 0.258 0.000 2.172 4 Q HA -0.166 4.173 4.340 -0.002 0.000 0.200 4 Q C 2.144 178.284 176.000 0.233 0.000 0.964 4 Q CA 1.112 56.998 55.803 0.139 0.000 0.855 4 Q CB -0.601 27.973 28.738 -0.273 0.000 0.918 4 Q HN 0.223 nan 8.270 nan 0.000 0.444 5 F N 1.169 121.188 119.950 0.114 0.000 2.126 5 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 5 F C 2.005 177.869 175.800 0.107 0.000 1.096 5 F CA 1.649 59.725 58.000 0.126 0.000 1.255 5 F CB -0.891 38.203 39.000 0.156 0.000 0.997 5 F HN 0.016 nan 8.300 nan 0.000 0.479 6 G N 0.492 109.359 108.800 0.112 0.000 2.421 6 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.216 6 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.216 6 G C 1.871 176.832 174.900 0.102 0.000 1.171 6 G CA 0.606 45.712 45.100 0.010 0.000 0.775 6 G HN 0.210 nan 8.290 nan 0.000 0.543 7 K N -0.220 120.296 120.400 0.195 0.000 2.097 7 K HA 0.048 4.367 4.320 -0.002 0.000 0.206 7 K C 2.399 179.160 176.600 0.268 0.000 1.049 7 K CA 0.846 57.277 56.287 0.239 0.000 0.933 7 K CB -0.407 32.272 32.500 0.298 0.000 0.717 7 K HN 0.402 nan 8.250 nan 0.000 0.442 8 M N 0.544 120.288 119.600 0.240 0.000 2.099 8 M HA -0.138 4.340 4.480 -0.002 0.000 0.262 8 M C 2.080 178.508 176.300 0.214 0.000 1.067 8 M CA 1.418 56.868 55.300 0.250 0.000 1.124 8 M CB -0.088 32.612 32.600 0.167 0.000 1.353 8 M HN 0.000 nan 8.290 nan 0.000 0.410 9 I N 0.853 121.478 120.570 0.091 0.000 2.163 9 I HA -0.369 3.800 4.170 -0.002 0.000 0.243 9 I C 1.835 178.000 176.117 0.080 0.000 1.085 9 I CA 1.269 62.584 61.300 0.026 0.000 1.347 9 I CB -0.664 37.261 38.000 -0.125 0.000 1.044 9 I HN 0.384 nan 8.210 nan 0.000 0.408 10 N N -0.156 118.612 118.700 0.113 0.000 2.244 10 N HA -0.215 4.524 4.740 -0.002 0.000 0.183 10 N C 1.733 177.331 175.510 0.147 0.000 1.016 10 N CA 1.070 54.193 53.050 0.121 0.000 0.866 10 N CB -0.448 38.118 38.487 0.130 0.000 0.980 10 N HN 0.377 nan 8.380 nan 0.000 0.430 11 Y N 1.213 121.568 120.300 0.092 0.000 2.200 11 Y HA -0.109 4.440 4.550 -0.002 0.000 0.290 11 Y C 2.097 178.039 175.900 0.070 0.000 1.137 11 Y CA 1.168 59.325 58.100 0.094 0.000 1.163 11 Y CB -0.244 38.301 38.460 0.142 0.000 0.988 11 Y HN -0.182 nan 8.280 nan 0.000 0.518 12 V N -0.470 119.470 119.914 0.043 0.000 2.446 12 V HA -0.186 3.932 4.120 -0.002 0.000 0.244 12 V C 1.841 177.895 176.094 -0.066 0.000 1.039 12 V CA 1.545 63.819 62.300 -0.045 0.000 1.045 12 V CB -0.270 31.594 31.823 0.069 0.000 0.681 12 V HN 0.347 nan 8.190 nan 0.000 0.459 13 M N -0.539 119.049 119.600 -0.020 0.000 2.382 13 M HA 0.390 4.869 4.480 -0.002 0.000 0.247 13 M C 0.983 177.274 176.300 -0.015 0.000 1.104 13 M CA 0.814 56.106 55.300 -0.013 0.000 1.030 13 M CB -0.262 32.346 32.600 0.013 0.000 1.424 13 M HN 0.438 nan 8.290 nan 0.000 0.486 14 G N 0.838 109.625 108.800 -0.021 0.000 2.662 14 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.686 14 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.686 14 G C 0.207 175.121 174.900 0.023 0.000 1.271 14 G CA -0.650 44.442 45.100 -0.013 0.000 0.816 14 G HN 0.204 nan 8.290 nan 0.000 0.608 15 E N 0.045 120.261 120.200 0.028 0.000 2.265 15 E HA -0.120 4.228 4.350 -0.002 0.000 0.196 15 E C 2.713 179.343 176.600 0.051 0.000 0.996 15 E CA 1.530 57.960 56.400 0.050 0.000 0.832 15 E CB -0.277 29.452 29.700 0.049 0.000 0.756 15 E HN 0.854 nan 8.360 nan 0.000 0.491 16 S N -0.460 115.255 115.700 0.025 0.000 2.607 16 S HA 0.032 4.500 4.470 -0.002 0.000 0.224 16 S C 1.978 176.602 174.600 0.040 0.000 0.969 16 S CA 0.550 58.762 58.200 0.019 0.000 0.927 16 S CB -0.172 63.001 63.200 -0.045 0.000 0.772 16 S HN 0.240 nan 8.310 nan 0.000 0.533 17 G N 1.858 110.697 108.800 0.067 0.000 2.418 17 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.217 17 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.217 17 G C 1.347 176.341 174.900 0.157 0.000 1.158 17 G CA 0.919 46.101 45.100 0.137 0.000 0.771 17 G HN 0.457 nan 8.290 nan 0.000 0.545 18 V N 0.400 120.375 119.914 0.102 0.000 2.295 18 V HA -0.112 4.007 4.120 -0.002 0.000 0.246 18 V C 2.744 178.914 176.094 0.128 0.000 1.049 18 V CA 1.520 63.866 62.300 0.077 0.000 1.024 18 V CB -0.344 31.522 31.823 0.072 0.000 0.648 18 V HN 0.295 nan 8.190 nan 0.000 0.447 19 L N -0.545 120.794 121.223 0.193 0.000 2.141 19 L HA -0.127 4.211 4.340 -0.002 0.000 0.209 19 L C 2.412 179.579 176.870 0.495 0.000 1.094 19 L CA 1.725 56.782 54.840 0.361 0.000 0.763 19 L CB -0.741 41.565 42.059 0.412 0.000 0.908 19 L HN 0.352 nan 8.230 nan 0.000 0.437 20 Q N -2.162 117.767 119.800 0.215 0.000 2.119 20 Q HA -0.192 4.146 4.340 -0.002 0.000 0.201 20 Q C 1.653 177.551 176.000 -0.169 0.000 0.972 20 Q CA 1.753 57.533 55.803 -0.039 0.000 0.847 20 Q CB 0.041 28.481 28.738 -0.497 0.000 0.903 20 Q HN 0.534 nan 8.270 nan 0.000 0.433 21 Y N -1.182 119.110 120.300 -0.015 0.000 2.558 21 Y HA 0.119 4.668 4.550 -0.001 0.000 0.273 21 Y C 1.582 177.378 175.900 -0.173 0.000 1.100 21 Y CA 0.199 58.140 58.100 -0.264 0.000 1.276 21 Y CB 0.548 38.557 38.460 -0.751 0.000 1.196 21 Y HN -0.051 nan 8.280 nan 0.000 0.527 22 L N -1.146 120.068 121.223 -0.014 0.000 2.612 22 L HA 0.132 4.471 4.340 -0.002 0.000 0.230 22 L C 0.926 177.682 176.870 -0.189 0.000 1.140 22 L CA 0.508 55.314 54.840 -0.057 0.000 0.896 22 L CB 0.149 42.175 42.059 -0.056 0.000 1.065 22 L HN -0.030 nan 8.230 nan 0.000 0.447 23 S N -0.555 114.890 115.700 -0.425 0.000 2.422 23 S HA 0.216 4.685 4.470 -0.002 0.000 0.226 23 S C -0.762 173.616 174.600 -0.371 0.000 1.242 23 S CA -0.497 57.332 58.200 -0.619 0.000 1.231 23 S CB -0.031 62.340 63.200 -1.382 0.000 1.067 23 S HN 0.241 nan 8.310 nan 0.000 0.462 24 Y N 1.427 121.597 120.300 -0.217 0.000 2.360 24 Y HA 0.583 5.131 4.550 -0.003 0.000 0.337 24 Y C 0.841 176.704 175.900 -0.061 0.000 1.039 24 Y CA 0.878 58.910 58.100 -0.114 0.000 1.109 24 Y CB 0.959 39.344 38.460 -0.125 0.000 1.201 24 Y HN 0.585 nan 8.280 nan 0.000 0.458 25 G N 2.718 111.261 108.800 -0.429 0.000 2.564 25 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.273 25 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.273 25 G C 0.624 175.534 174.900 0.017 0.000 1.242 25 G CA 0.032 44.912 45.100 -0.367 0.000 0.951 25 G HN 0.905 nan 8.290 nan 0.000 0.564 26 c N -1.179 117.431 118.600 0.018 0.000 2.780 26 c HA 0.441 5.010 4.570 -0.002 0.000 0.267 26 c C 1.886 175.745 174.090 -0.384 0.000 1.266 26 c CA 1.244 57.520 56.329 -0.087 0.000 1.709 26 c CB -1.060 41.409 42.510 -0.069 0.000 1.975 26 c HN 0.492 nan 8.230 nan 0.000 0.582 27 Y N -1.487 118.886 120.300 0.121 0.000 2.423 27 Y HA 0.262 4.811 4.550 -0.002 0.000 0.257 27 Y C 1.679 177.674 175.900 0.158 0.000 1.087 27 Y CA -0.387 57.807 58.100 0.158 0.000 1.258 27 Y CB -0.240 38.361 38.460 0.236 0.000 1.237 27 Y HN 0.131 nan 8.280 nan 0.000 0.517 28 c N 0.780 119.536 118.600 0.261 0.000 2.705 28 c HA 0.461 5.029 4.570 -0.002 0.000 0.382 28 c C 1.812 175.985 174.090 0.139 0.000 1.322 28 c CA 0.922 57.397 56.329 0.242 0.000 2.290 28 c CB 0.042 42.700 42.510 0.246 0.000 2.650 28 c HN 0.926 nan 8.230 nan 0.000 0.695 29 G N 0.825 109.717 108.800 0.153 0.000 2.687 29 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.303 29 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.303 29 G C -0.729 174.298 174.900 0.212 0.000 1.209 29 G CA 0.771 45.957 45.100 0.143 0.000 0.968 29 G HN 1.081 nan 8.290 nan 0.000 0.549 30 L N -0.422 120.891 121.223 0.151 0.000 2.710 30 L HA 0.639 4.978 4.340 -0.002 0.000 0.260 30 L C 0.942 177.872 176.870 0.100 0.000 0.993 30 L CA 1.171 56.096 54.840 0.141 0.000 0.877 30 L CB 1.322 43.464 42.059 0.138 0.000 1.461 30 L HN 2.695 nan 8.230 nan 0.000 0.413 31 G N 1.647 110.510 108.800 0.105 0.000 2.305 31 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.287 31 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.287 31 G C 0.462 175.383 174.900 0.036 0.000 1.036 31 G CA 0.689 45.837 45.100 0.081 0.000 0.887 31 G HN 1.181 nan 8.290 nan 0.000 0.505 32 G N -0.960 107.849 108.800 0.016 0.000 2.553 32 G HA2 0.680 4.638 3.960 -0.002 0.000 0.278 32 G HA3 0.680 4.638 3.960 -0.002 0.000 0.278 32 G C 0.108 174.779 174.900 -0.383 0.000 1.349 32 G CA 0.368 45.246 45.100 -0.370 0.000 1.037 32 G HN 1.348 nan 8.290 nan 0.000 0.508 33 Q N -2.741 116.674 119.800 -0.641 0.000 2.565 33 Q HA 0.604 4.943 4.340 -0.002 0.000 0.294 33 Q C 0.108 176.018 176.000 -0.150 0.000 1.005 33 Q CA -0.529 55.158 55.803 -0.193 0.000 0.771 33 Q CB 1.391 30.074 28.738 -0.091 0.000 1.486 33 Q HN 2.005 nan 8.270 nan 0.000 0.422 34 G N 0.685 109.546 108.800 0.102 0.000 2.553 34 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.242 34 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.242 34 G C -1.057 173.991 174.900 0.246 0.000 1.277 34 G CA -0.260 44.911 45.100 0.118 0.000 0.910 34 G HN 0.617 nan 8.290 nan 0.000 0.576 35 Q N 0.873 120.766 119.800 0.156 0.000 2.293 35 Q HA 0.501 4.840 4.340 -0.002 0.000 0.261 35 Q C -2.349 173.718 176.000 0.112 0.000 0.960 35 Q CA -1.688 54.166 55.803 0.086 0.000 0.882 35 Q CB 1.410 30.151 28.738 0.006 0.000 1.275 35 Q HN 0.338 nan 8.270 nan 0.000 0.445 36 P HA -0.062 nan 4.420 nan 0.000 0.262 36 P C 0.809 178.045 177.300 -0.107 0.000 1.182 36 P CA 0.492 63.596 63.100 0.008 0.000 0.761 36 P CB 0.561 32.143 31.700 -0.196 0.000 0.795 37 T N -0.743 113.669 114.554 -0.237 0.000 2.904 37 T HA -0.023 4.325 4.350 -0.002 0.000 0.267 37 T C 0.479 174.958 174.700 -0.368 0.000 1.059 37 T CA 1.028 62.824 62.100 -0.507 0.000 1.137 37 T CB -0.397 67.614 68.868 -1.429 0.000 0.879 37 T HN 0.551 nan 8.240 nan 0.000 0.467 38 D N -0.962 119.299 120.400 -0.233 0.000 2.851 38 D HA 0.517 5.156 4.640 -0.002 0.000 0.339 38 D C 1.161 177.467 176.300 0.010 0.000 1.347 38 D CA -0.168 53.789 54.000 -0.070 0.000 0.888 38 D CB 0.903 41.701 40.800 -0.002 0.000 1.431 38 D HN 0.051 nan 8.370 nan 0.000 0.509 39 A N -0.178 122.673 122.820 0.053 0.000 1.908 39 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 39 A C 1.971 179.624 177.584 0.116 0.000 1.181 39 A CA 2.749 54.828 52.037 0.071 0.000 0.627 39 A CB -1.341 17.704 19.000 0.074 0.000 0.818 39 A HN 0.618 nan 8.150 nan 0.000 0.445 40 T N -0.334 114.299 114.554 0.131 0.000 2.708 40 T HA -0.142 4.206 4.350 -0.002 0.000 0.266 40 T C 1.736 176.566 174.700 0.216 0.000 1.037 40 T CA 1.636 63.824 62.100 0.147 0.000 1.146 40 T CB -0.418 68.380 68.868 -0.115 0.000 0.865 40 T HN 0.530 nan 8.240 nan 0.000 0.435 41 D N 0.695 121.236 120.400 0.235 0.000 2.149 41 D HA -0.091 4.547 4.640 -0.002 0.000 0.198 41 D C 2.265 178.706 176.300 0.236 0.000 0.990 41 D CA 0.885 55.048 54.000 0.271 0.000 0.839 41 D CB -0.182 40.698 40.800 0.133 0.000 0.948 41 D HN 0.292 nan 8.370 nan 0.000 0.460 42 R N -0.375 120.207 120.500 0.137 0.000 2.120 42 R HA -0.100 4.239 4.340 -0.002 0.000 0.234 42 R C 2.225 178.633 176.300 0.181 0.000 1.123 42 R CA 1.542 57.710 56.100 0.113 0.000 0.975 42 R CB -0.556 29.763 30.300 0.031 0.000 0.866 42 R HN 0.211 nan 8.270 nan 0.000 0.446 43 c N -0.428 118.288 118.600 0.193 0.000 2.401 43 c HA -0.152 4.417 4.570 -0.002 0.000 0.276 43 c C 2.818 177.022 174.090 0.190 0.000 1.233 43 c CA 0.642 57.065 56.329 0.157 0.000 1.753 43 c CB -1.106 41.529 42.510 0.208 0.000 2.029 43 c HN 0.691 nan 8.230 nan 0.000 0.478 44 c N -0.418 118.379 118.600 0.328 0.000 2.467 44 c HA -0.011 4.558 4.570 -0.002 0.000 0.279 44 c C 2.419 176.665 174.090 0.260 0.000 1.347 44 c CA 0.454 56.990 56.329 0.345 0.000 1.748 44 c CB -1.558 41.216 42.510 0.439 0.000 1.977 44 c HN 0.678 nan 8.230 nan 0.000 0.501 45 F N 1.811 121.769 119.950 0.014 0.000 2.102 45 F HA -0.132 4.393 4.527 -0.002 0.000 0.298 45 F C 2.194 177.894 175.800 -0.168 0.000 1.105 45 F CA 1.725 59.531 58.000 -0.324 0.000 1.239 45 F CB -0.529 38.111 39.000 -0.600 0.000 0.991 45 F HN 0.015 nan 8.300 nan 0.000 0.474 46 V N 0.629 120.539 119.914 -0.006 0.000 2.332 46 V HA -0.348 3.771 4.120 -0.002 0.000 0.248 46 V C 2.605 178.604 176.094 -0.158 0.000 1.055 46 V CA 2.356 64.599 62.300 -0.095 0.000 1.038 46 V CB -1.109 30.730 31.823 0.026 0.000 0.651 46 V HN 0.552 nan 8.190 nan 0.000 0.450 47 H N -0.163 118.782 119.070 -0.209 0.000 2.353 47 H HA -0.181 4.374 4.556 -0.002 0.000 0.300 47 H C 2.142 177.235 175.328 -0.391 0.000 1.090 47 H CA 1.969 57.827 56.048 -0.317 0.000 1.327 47 H CB 0.042 29.610 29.762 -0.323 0.000 1.383 47 H HN 0.392 nan 8.280 nan 0.000 0.508 48 D N 0.005 120.243 120.400 -0.270 0.000 2.104 48 D HA -0.132 4.507 4.640 -0.002 0.000 0.194 48 D C 2.535 178.662 176.300 -0.289 0.000 0.994 48 D CA 1.192 55.029 54.000 -0.273 0.000 0.830 48 D CB -0.585 40.123 40.800 -0.154 0.000 0.959 48 D HN 0.354 nan 8.370 nan 0.000 0.452 49 c N -0.212 118.149 118.600 -0.399 0.000 2.425 49 c HA -0.118 4.451 4.570 -0.002 0.000 0.277 49 c C 3.035 177.006 174.090 -0.198 0.000 1.280 49 c CA 0.132 56.263 56.329 -0.331 0.000 1.744 49 c CB -0.985 41.267 42.510 -0.431 0.000 1.989 49 c HN 0.505 nan 8.230 nan 0.000 0.491 50 c N -0.153 118.323 118.600 -0.206 0.000 2.432 50 c HA -0.148 4.420 4.570 -0.002 0.000 0.277 50 c C 2.612 176.671 174.090 -0.052 0.000 1.249 50 c CA 1.076 57.320 56.329 -0.141 0.000 1.725 50 c CB -1.515 40.888 42.510 -0.179 0.000 2.028 50 c HN 0.648 nan 8.230 nan 0.000 0.477 51 Y N 1.353 121.446 120.300 -0.344 0.000 2.207 51 Y HA -0.003 4.546 4.550 -0.002 0.000 0.287 51 Y C 2.699 178.493 175.900 -0.178 0.000 1.156 51 Y CA 1.483 59.416 58.100 -0.279 0.000 1.182 51 Y CB -1.398 36.878 38.460 -0.307 0.000 0.979 51 Y HN 0.433 nan 8.280 nan 0.000 0.521 52 G N -0.560 108.240 108.800 -0.000 0.000 2.448 52 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 52 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 52 G C 1.642 176.512 174.900 -0.049 0.000 1.127 52 G CA 0.617 45.696 45.100 -0.035 0.000 0.766 52 G HN 0.348 nan 8.290 nan 0.000 0.552 53 K N -0.162 120.202 120.400 -0.060 0.000 2.459 53 K HA 0.163 4.482 4.320 -0.002 0.000 0.193 53 K C 0.193 176.754 176.600 -0.064 0.000 1.030 53 K CA -0.265 55.986 56.287 -0.060 0.000 1.026 53 K CB 0.641 33.103 32.500 -0.063 0.000 0.809 53 K HN 0.131 nan 8.250 nan 0.000 0.504 54 V N 2.859 122.725 119.914 -0.080 0.000 2.439 54 V HA 0.029 4.148 4.120 -0.002 0.000 0.271 54 V C 0.059 176.107 176.094 -0.078 0.000 1.040 54 V CA 0.161 62.403 62.300 -0.097 0.000 1.002 54 V CB 0.800 32.526 31.823 -0.161 0.000 1.000 54 V HN 0.158 nan 8.190 nan 0.000 0.477 55 T N 3.195 117.712 114.554 -0.062 0.000 2.841 55 T HA 0.670 5.018 4.350 -0.002 0.000 0.283 55 T C 0.959 175.633 174.700 -0.044 0.000 1.000 55 T CA 0.246 62.318 62.100 -0.048 0.000 0.977 55 T CB 1.628 70.474 68.868 -0.036 0.000 0.979 55 T HN 1.111 nan 8.240 nan 0.000 0.446 56 G N 0.818 109.595 108.800 -0.038 0.000 2.238 56 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.217 56 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.217 56 G C 0.308 175.189 174.900 -0.033 0.000 0.996 56 G CA 0.021 45.102 45.100 -0.031 0.000 0.632 56 G HN 1.421 nan 8.290 nan 0.000 0.503 57 c N -1.429 117.142 118.600 -0.047 0.000 3.323 57 c HA 0.857 5.426 4.570 -0.002 0.000 0.324 57 c C -0.452 173.593 174.090 -0.076 0.000 1.428 57 c CA -1.019 55.281 56.329 -0.048 0.000 1.368 57 c CB 1.644 44.129 42.510 -0.041 0.000 1.731 57 c HN 0.502 nan 8.230 nan 0.000 0.455 58 N N 1.734 120.389 118.700 -0.076 0.000 2.511 58 N HA 0.436 5.174 4.740 -0.002 0.000 0.249 58 N C -1.604 173.806 175.510 -0.168 0.000 0.971 58 N CA -2.051 50.940 53.050 -0.098 0.000 0.938 58 N CB 1.749 40.207 38.487 -0.048 0.000 1.131 58 N HN 0.584 nan 8.380 nan 0.000 0.505 59 P HA -0.070 nan 4.420 nan 0.000 0.223 59 P C 0.604 177.616 177.300 -0.479 0.000 1.151 59 P CA 1.015 63.725 63.100 -0.651 0.000 0.787 59 P CB 0.742 31.587 31.700 -1.425 0.000 0.788 60 K N -0.848 119.427 120.400 -0.209 0.000 2.062 60 K HA -0.005 4.314 4.320 -0.002 0.000 0.205 60 K C 1.933 178.546 176.600 0.021 0.000 1.051 60 K CA 0.960 57.255 56.287 0.013 0.000 0.941 60 K CB -0.092 32.440 32.500 0.054 0.000 0.719 60 K HN 0.122 nan 8.250 nan 0.000 0.440 61 I N 0.678 121.253 120.570 0.008 0.000 3.445 61 I HA 0.025 4.193 4.170 -0.002 0.000 0.288 61 I C 0.060 176.212 176.117 0.058 0.000 1.198 61 I CA 0.378 61.717 61.300 0.065 0.000 1.417 61 I CB -0.404 37.631 38.000 0.057 0.000 1.205 61 I HN -0.007 nan 8.210 nan 0.000 0.448 62 D N 2.153 122.559 120.400 0.010 0.000 2.389 62 D HA 0.116 4.755 4.640 -0.002 0.000 0.247 62 D C 0.127 176.424 176.300 -0.006 0.000 1.128 62 D CA 0.399 54.405 54.000 0.010 0.000 0.884 62 D CB 0.948 41.749 40.800 0.001 0.000 1.194 62 D HN -0.062 nan 8.370 nan 0.000 0.441 63 S N 1.527 117.219 115.700 -0.014 0.000 2.475 63 S HA 0.368 4.837 4.470 -0.002 0.000 0.281 63 S C -0.237 174.348 174.600 -0.024 0.000 1.198 63 S CA -0.766 57.380 58.200 -0.090 0.000 1.063 63 S CB 0.284 63.459 63.200 -0.042 0.000 0.972 63 S HN 0.343 nan 8.310 nan 0.000 0.486 64 Y N 0.258 120.613 120.300 0.091 0.000 2.679 64 Y HA 0.822 5.370 4.550 -0.002 0.000 0.331 64 Y C 0.115 176.109 175.900 0.157 0.000 1.183 64 Y CA -1.505 56.646 58.100 0.085 0.000 1.290 64 Y CB -0.093 38.394 38.460 0.045 0.000 1.489 64 Y HN 0.329 nan 8.280 nan 0.000 0.583 65 T N 1.805 116.665 114.554 0.510 0.000 2.812 65 T HA 0.543 4.892 4.350 -0.002 0.000 0.282 65 T C -1.674 173.298 174.700 0.454 0.000 0.990 65 T CA -0.597 61.725 62.100 0.370 0.000 0.960 65 T CB 0.115 69.090 68.868 0.178 0.000 0.948 65 T HN 0.711 nan 8.240 nan 0.000 0.438 66 Y N 0.111 120.519 120.300 0.179 0.000 2.609 66 Y HA 0.750 5.299 4.550 -0.003 0.000 0.336 66 Y C -0.694 175.236 175.900 0.050 0.000 1.129 66 Y CA -1.326 56.842 58.100 0.112 0.000 1.040 66 Y CB 1.064 39.624 38.460 0.167 0.000 1.310 66 Y HN 0.545 nan 8.280 nan 0.000 0.460 67 S N 1.255 116.915 115.700 -0.066 0.000 2.482 67 S HA 0.707 5.176 4.470 -0.002 0.000 0.303 67 S C -1.621 172.891 174.600 -0.148 0.000 1.091 67 S CA -1.110 56.980 58.200 -0.183 0.000 1.057 67 S CB 1.447 64.605 63.200 -0.070 0.000 1.031 67 S HN 0.728 nan 8.310 nan 0.000 0.485 68 K N 1.658 121.875 120.400 -0.306 0.000 2.394 68 K HA 0.660 4.979 4.320 -0.002 0.000 0.260 68 K C -1.092 175.341 176.600 -0.278 0.000 0.967 68 K CA -0.843 55.198 56.287 -0.410 0.000 0.855 68 K CB 1.482 33.359 32.500 -1.038 0.000 1.101 68 K HN 0.563 nan 8.250 nan 0.000 0.433 69 K N 2.681 123.072 120.400 -0.015 0.000 2.565 69 K HA 0.221 4.539 4.320 -0.002 0.000 0.249 69 K C -0.904 175.824 176.600 0.215 0.000 0.958 69 K CA -0.384 55.959 56.287 0.093 0.000 0.806 69 K CB 0.817 33.339 32.500 0.037 0.000 1.194 69 K HN 0.628 nan 8.250 nan 0.000 0.434 70 N N 3.377 122.229 118.700 0.252 0.000 2.725 70 N HA -0.210 4.529 4.740 -0.002 0.000 0.251 70 N C 0.519 176.117 175.510 0.147 0.000 1.031 70 N CA 1.703 54.854 53.050 0.168 0.000 0.720 70 N CB -1.302 37.241 38.487 0.093 0.000 0.930 70 N HN 1.127 nan 8.380 nan 0.000 0.543 71 G N -1.401 107.504 108.800 0.175 0.000 2.212 71 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.266 71 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.266 71 G C -0.202 174.792 174.900 0.158 0.000 0.978 71 G CA 0.709 45.757 45.100 -0.087 0.000 0.632 71 G HN 0.596 nan 8.290 nan 0.000 0.537 72 D N -0.498 120.078 120.400 0.294 0.000 2.252 72 D HA 0.594 5.233 4.640 -0.002 0.000 0.245 72 D C 0.294 176.754 176.300 0.266 0.000 1.009 72 D CA 0.215 54.347 54.000 0.221 0.000 0.870 72 D CB 2.307 43.180 40.800 0.122 0.000 1.251 72 D HN 0.699 nan 8.370 nan 0.000 0.460 73 V N 0.031 120.071 119.914 0.209 0.000 2.513 73 V HA 0.765 4.884 4.120 -0.002 0.000 0.299 73 V C -0.664 175.507 176.094 0.127 0.000 1.035 73 V CA -0.667 61.752 62.300 0.200 0.000 0.889 73 V CB 1.663 33.640 31.823 0.257 0.000 0.988 73 V HN 0.271 nan 8.190 nan 0.000 0.440 74 V N 4.006 123.997 119.914 0.128 0.000 2.483 74 V HA 0.377 4.496 4.120 -0.002 0.000 0.297 74 V C -0.070 176.079 176.094 0.091 0.000 1.027 74 V CA -0.298 62.048 62.300 0.078 0.000 0.855 74 V CB 1.666 33.521 31.823 0.054 0.000 0.995 74 V HN 1.196 nan 8.190 nan 0.000 0.424 75 c N 4.868 123.490 118.600 0.035 0.000 2.527 75 c HA 0.821 5.390 4.570 -0.002 0.000 0.396 75 c C 1.188 175.291 174.090 0.022 0.000 1.289 75 c CA 0.383 56.721 56.329 0.014 0.000 2.047 75 c CB -0.041 42.414 42.510 -0.091 0.000 2.568 75 c HN 1.105 nan 8.230 nan 0.000 0.573 76 G N 0.856 109.686 108.800 0.051 0.000 3.253 76 G HA2 0.809 4.768 3.960 -0.002 0.000 0.175 76 G HA3 0.809 4.768 3.960 -0.002 0.000 0.175 76 G C -0.137 174.792 174.900 0.049 0.000 1.098 76 G CA 0.323 45.446 45.100 0.039 0.000 0.790 76 G HN 1.661 nan 8.290 nan 0.000 0.648 77 G N -1.102 107.727 108.800 0.049 0.000 2.746 77 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.685 77 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.685 77 G C -0.148 174.771 174.900 0.032 0.000 1.350 77 G CA 0.378 45.510 45.100 0.052 0.000 0.837 77 G HN 0.532 nan 8.290 nan 0.000 0.564 78 D N -0.177 120.241 120.400 0.030 0.000 2.360 78 D HA 0.028 4.667 4.640 -0.002 0.000 0.210 78 D C 0.956 177.265 176.300 0.015 0.000 1.047 78 D CA 0.328 54.339 54.000 0.018 0.000 0.854 78 D CB 0.258 41.068 40.800 0.015 0.000 0.936 78 D HN 0.439 nan 8.370 nan 0.000 0.514 79 N N 1.292 120.005 118.700 0.022 0.000 2.501 79 N HA 0.122 4.860 4.740 -0.002 0.000 0.245 79 N C -1.957 173.558 175.510 0.007 0.000 0.974 79 N CA -1.745 51.314 53.050 0.016 0.000 0.941 79 N CB 2.035 40.536 38.487 0.024 0.000 1.122 79 N HN -0.309 nan 8.380 nan 0.000 0.507 80 P HA -0.151 nan 4.420 nan 0.000 0.217 80 P C 1.294 178.579 177.300 -0.026 0.000 1.148 80 P CA 0.634 63.724 63.100 -0.016 0.000 0.828 80 P CB 0.191 31.881 31.700 -0.017 0.000 0.783 81 c N -0.153 118.433 118.600 -0.022 0.000 2.453 81 c HA -0.075 4.493 4.570 -0.002 0.000 0.277 81 c C 2.455 176.525 174.090 -0.034 0.000 1.262 81 c CA 1.071 57.379 56.329 -0.034 0.000 1.718 81 c CB -1.449 41.043 42.510 -0.030 0.000 2.031 81 c HN 0.158 nan 8.230 nan 0.000 0.480 82 K N 0.441 120.841 120.400 0.001 0.000 2.097 82 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 82 K C 2.267 178.874 176.600 0.012 0.000 1.049 82 K CA 1.416 57.733 56.287 0.051 0.000 0.933 82 K CB -0.284 32.278 32.500 0.102 0.000 0.717 82 K HN 0.507 nan 8.250 nan 0.000 0.442 83 K N 1.470 121.858 120.400 -0.020 0.000 2.097 83 K HA -0.243 4.076 4.320 -0.002 0.000 0.206 83 K C 2.264 178.783 176.600 -0.135 0.000 1.049 83 K CA 1.460 57.701 56.287 -0.077 0.000 0.933 83 K CB 0.054 32.528 32.500 -0.043 0.000 0.717 83 K HN 0.149 nan 8.250 nan 0.000 0.442 84 Q N 0.634 120.371 119.800 -0.104 0.000 2.084 84 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 84 Q C 2.019 177.925 176.000 -0.158 0.000 0.978 84 Q CA 1.593 57.327 55.803 -0.115 0.000 0.844 84 Q CB -0.062 28.622 28.738 -0.091 0.000 0.898 84 Q HN 0.383 nan 8.270 nan 0.000 0.426 85 I N 0.095 120.565 120.570 -0.167 0.000 2.142 85 I HA -0.345 3.824 4.170 -0.002 0.000 0.240 85 I C 2.789 178.716 176.117 -0.317 0.000 1.078 85 I CA 0.926 62.108 61.300 -0.198 0.000 1.343 85 I CB -0.555 37.395 38.000 -0.082 0.000 1.046 85 I HN 0.459 nan 8.210 nan 0.000 0.405 86 c N 1.329 119.537 118.600 -0.654 0.000 2.401 86 c HA -0.179 4.390 4.570 -0.002 0.000 0.276 86 c C 2.838 176.603 174.090 -0.542 0.000 1.233 86 c CA 1.281 56.880 56.329 -1.217 0.000 1.753 86 c CB -1.000 40.809 42.510 -1.169 0.000 2.029 86 c HN 0.451 nan 8.230 nan 0.000 0.478 87 E N -0.125 119.880 120.200 -0.324 0.000 2.110 87 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 87 E C 2.295 178.798 176.600 -0.162 0.000 0.988 87 E CA 1.582 57.864 56.400 -0.197 0.000 0.804 87 E CB -0.735 28.881 29.700 -0.139 0.000 0.745 87 E HN 0.780 nan 8.360 nan 0.000 0.458 88 c N 1.347 119.859 118.600 -0.147 0.000 2.413 88 c HA -0.151 4.418 4.570 -0.002 0.000 0.276 88 c C 2.286 176.324 174.090 -0.087 0.000 1.236 88 c CA 0.787 57.051 56.329 -0.109 0.000 1.735 88 c CB -0.815 41.655 42.510 -0.067 0.000 2.031 88 c HN 0.397 nan 8.230 nan 0.000 0.474 89 D N -0.064 120.241 120.400 -0.159 0.000 2.097 89 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 89 D C 2.355 178.571 176.300 -0.139 0.000 0.984 89 D CA 0.828 54.651 54.000 -0.296 0.000 0.826 89 D CB -0.545 40.154 40.800 -0.168 0.000 0.973 89 D HN 0.457 nan 8.370 nan 0.000 0.460 90 R N 0.918 121.332 120.500 -0.143 0.000 2.073 90 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 90 R C 2.086 178.325 176.300 -0.102 0.000 1.134 90 R CA 1.148 57.195 56.100 -0.090 0.000 0.952 90 R CB -0.450 29.794 30.300 -0.094 0.000 0.850 90 R HN 0.035 nan 8.270 nan 0.000 0.433 91 V N 1.432 121.276 119.914 -0.118 0.000 2.282 91 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 91 V C 2.625 178.599 176.094 -0.199 0.000 1.057 91 V CA 2.093 64.319 62.300 -0.124 0.000 1.032 91 V CB -0.958 30.805 31.823 -0.100 0.000 0.645 91 V HN 0.572 nan 8.190 nan 0.000 0.447 92 A N -0.335 122.331 122.820 -0.257 0.000 1.902 92 A HA -0.224 4.094 4.320 -0.002 0.000 0.217 92 A C 2.395 179.442 177.584 -0.894 0.000 1.181 92 A CA 2.499 54.220 52.037 -0.526 0.000 0.623 92 A CB -0.994 17.676 19.000 -0.551 0.000 0.818 92 A HN 0.525 nan 8.150 nan 0.000 0.443 93 T N 0.245 114.510 114.554 -0.482 0.000 2.746 93 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 93 T C 2.200 176.748 174.700 -0.253 0.000 1.039 93 T CA 2.254 64.132 62.100 -0.370 0.000 1.142 93 T CB -0.786 68.056 68.868 -0.043 0.000 0.866 93 T HN 0.834 nan 8.240 nan 0.000 0.444 94 T N -0.287 114.165 114.554 -0.171 0.000 2.867 94 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 94 T C 2.285 176.929 174.700 -0.094 0.000 1.057 94 T CA 1.197 63.241 62.100 -0.094 0.000 1.136 94 T CB -1.262 67.572 68.868 -0.057 0.000 0.874 94 T HN 0.472 nan 8.240 nan 0.000 0.466 95 c N 0.402 118.903 118.600 -0.165 0.000 2.429 95 c HA 0.049 4.618 4.570 -0.002 0.000 0.277 95 c C 2.338 176.443 174.090 0.024 0.000 1.262 95 c CA 0.219 56.492 56.329 -0.092 0.000 1.733 95 c CB -1.984 40.449 42.510 -0.128 0.000 2.010 95 c HN 0.527 nan 8.230 nan 0.000 0.483 96 F N 1.380 121.245 119.950 -0.141 0.000 2.069 96 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 96 F C 2.615 178.326 175.800 -0.147 0.000 1.113 96 F CA 1.843 59.691 58.000 -0.254 0.000 1.214 96 F CB -1.524 37.036 39.000 -0.733 0.000 0.978 96 F HN 0.278 nan 8.300 nan 0.000 0.474 97 R N 0.369 120.907 120.500 0.064 0.000 2.096 97 R HA -0.230 4.108 4.340 -0.002 0.000 0.240 97 R C 1.971 178.298 176.300 0.045 0.000 1.139 97 R CA 2.184 58.304 56.100 0.033 0.000 0.952 97 R CB -0.629 29.672 30.300 0.002 0.000 0.854 97 R HN 0.157 nan 8.270 nan 0.000 0.436 98 D N -0.305 120.118 120.400 0.039 0.000 2.218 98 D HA -0.099 4.540 4.640 -0.002 0.000 0.204 98 D C 0.657 176.993 176.300 0.060 0.000 0.976 98 D CA 0.972 54.995 54.000 0.037 0.000 0.853 98 D CB -0.000 40.814 40.800 0.024 0.000 0.939 98 D HN 0.257 nan 8.370 nan 0.000 0.481 99 N N -0.236 118.521 118.700 0.095 0.000 2.204 99 N HA -0.010 4.729 4.740 -0.002 0.000 0.219 99 N C 1.029 176.627 175.510 0.147 0.000 1.151 99 N CA -0.043 53.075 53.050 0.115 0.000 0.867 99 N CB 0.738 39.303 38.487 0.130 0.000 1.043 99 N HN 0.003 nan 8.380 nan 0.000 0.516 100 K N 2.186 122.667 120.400 0.135 0.000 2.211 100 K HA -0.146 4.172 4.320 -0.002 0.000 0.204 100 K C 1.246 177.919 176.600 0.122 0.000 1.047 100 K CA 1.404 57.776 56.287 0.140 0.000 0.935 100 K CB -0.119 32.426 32.500 0.075 0.000 0.728 100 K HN 0.219 nan 8.250 nan 0.000 0.452 101 D N -1.327 119.128 120.400 0.093 0.000 2.350 101 D HA -0.107 4.531 4.640 -0.002 0.000 0.216 101 D C 0.930 177.289 176.300 0.098 0.000 0.968 101 D CA 1.515 55.561 54.000 0.077 0.000 0.894 101 D CB -0.356 40.476 40.800 0.053 0.000 0.909 101 D HN 0.351 nan 8.370 nan 0.000 0.520 102 T N -4.601 110.031 114.554 0.130 0.000 3.091 102 T HA 0.091 4.439 4.350 -0.002 0.000 0.277 102 T C 0.287 175.103 174.700 0.192 0.000 0.996 102 T CA -0.841 61.341 62.100 0.136 0.000 0.897 102 T CB -0.953 67.982 68.868 0.111 0.000 1.109 102 T HN 0.070 nan 8.240 nan 0.000 0.534 103 Y N 3.207 123.551 120.300 0.074 0.000 2.805 103 Y HA 0.313 4.861 4.550 -0.002 0.000 0.331 103 Y C -0.208 175.781 175.900 0.148 0.000 1.241 103 Y CA -0.171 57.974 58.100 0.075 0.000 1.546 103 Y CB 0.271 38.695 38.460 -0.061 0.000 1.248 103 Y HN 0.158 nan 8.280 nan 0.000 0.559 104 D N 6.539 126.962 120.400 0.039 0.000 2.481 104 D HA 0.089 4.728 4.640 -0.002 0.000 0.246 104 D C 0.743 176.993 176.300 -0.083 0.000 1.109 104 D CA -0.416 53.603 54.000 0.032 0.000 0.845 104 D CB 1.006 41.799 40.800 -0.012 0.000 1.160 104 D HN 0.819 nan 8.370 nan 0.000 0.534 105 I N 3.972 124.575 120.570 0.056 0.000 2.399 105 I HA -0.239 3.930 4.170 -0.002 0.000 0.254 105 I C 2.184 178.310 176.117 0.015 0.000 1.146 105 I CA 1.161 62.531 61.300 0.117 0.000 1.412 105 I CB 0.140 38.199 38.000 0.098 0.000 1.076 105 I HN 0.413 nan 8.210 nan 0.000 0.432 106 K N 0.292 120.559 120.400 -0.222 0.000 2.160 106 K HA -0.251 4.068 4.320 -0.002 0.000 0.206 106 K C 1.352 177.688 176.600 -0.440 0.000 1.047 106 K CA 1.926 57.988 56.287 -0.374 0.000 0.930 106 K CB -0.239 31.857 32.500 -0.675 0.000 0.720 106 K HN 0.402 nan 8.250 nan 0.000 0.450 107 Y N -1.455 118.582 120.300 -0.438 0.000 2.457 107 Y HA 0.117 4.666 4.550 -0.001 0.000 0.263 107 Y C 0.052 175.564 175.900 -0.646 0.000 1.164 107 Y CA -0.929 56.641 58.100 -0.884 0.000 1.274 107 Y CB -0.315 37.203 38.460 -1.569 0.000 1.097 107 Y HN 0.161 nan 8.280 nan 0.000 0.523 108 W N 1.081 122.219 121.300 -0.270 0.000 2.368 108 W HA 0.262 4.920 4.660 -0.003 0.000 0.316 108 W C -0.347 176.295 176.519 0.205 0.000 1.375 108 W CA -0.973 56.398 57.345 0.043 0.000 1.261 108 W CB -0.248 29.351 29.460 0.231 0.000 1.298 108 W HN 0.165 nan 8.180 nan 0.000 0.539 109 F N 6.489 126.251 119.950 -0.313 0.000 2.943 109 F HA -0.388 4.138 4.527 -0.001 0.000 0.258 109 F C 1.036 176.776 175.800 -0.100 0.000 0.995 109 F CA 1.021 58.827 58.000 -0.322 0.000 0.896 109 F CB -2.046 36.575 39.000 -0.631 0.000 0.821 109 F HN 0.611 nan 8.300 nan 0.000 0.828 110 Y N 0.940 121.184 120.300 -0.094 0.000 2.181 110 Y HA 0.230 4.778 4.550 -0.003 0.000 0.288 110 Y C 1.613 177.489 175.900 -0.041 0.000 1.146 110 Y CA 1.753 59.820 58.100 -0.054 0.000 1.164 110 Y CB -0.326 38.096 38.460 -0.064 0.000 0.982 110 Y HN 0.545 nan 8.280 nan 0.000 0.515 111 G N -1.514 107.263 108.800 -0.040 0.000 3.067 111 G HA2 0.159 4.118 3.960 -0.002 0.000 0.686 111 G HA3 0.159 4.118 3.960 -0.002 0.000 0.686 111 G C 0.618 175.403 174.900 -0.193 0.000 1.119 111 G CA -0.272 44.747 45.100 -0.135 0.000 0.790 111 G HN 0.724 nan 8.290 nan 0.000 0.605 112 A N 2.313 125.059 122.820 -0.124 0.000 1.978 112 A HA -0.058 4.260 4.320 -0.002 0.000 0.220 112 A C 2.319 179.818 177.584 -0.141 0.000 1.170 112 A CA 2.354 54.319 52.037 -0.121 0.000 0.636 112 A CB -0.386 18.562 19.000 -0.086 0.000 0.810 112 A HN 1.611 nan 8.150 nan 0.000 0.448 113 K N -0.743 119.567 120.400 -0.150 0.000 2.360 113 K HA -0.060 4.259 4.320 -0.002 0.000 0.201 113 K C 0.637 177.130 176.600 -0.178 0.000 1.046 113 K CA 1.355 57.560 56.287 -0.137 0.000 0.945 113 K CB -0.278 32.152 32.500 -0.117 0.000 0.750 113 K HN 0.336 nan 8.250 nan 0.000 0.464 114 N N 0.252 118.769 118.700 -0.304 0.000 2.336 114 N HA 0.037 4.776 4.740 -0.002 0.000 0.189 114 N C -0.226 175.161 175.510 -0.206 0.000 1.113 114 N CA 0.316 53.138 53.050 -0.381 0.000 0.858 114 N CB 0.480 38.390 38.487 -0.961 0.000 0.970 114 N HN 0.230 nan 8.380 nan 0.000 0.471 115 c N 0.462 118.982 118.600 -0.134 0.000 2.849 115 c HA 0.279 4.848 4.570 -0.002 0.000 0.271 115 c C 1.386 175.453 174.090 -0.038 0.000 1.519 115 c CA -0.532 55.772 56.329 -0.042 0.000 1.783 115 c CB -0.749 41.725 42.510 -0.061 0.000 2.869 115 c HN 0.305 nan 8.230 nan 0.000 0.527 116 Q N 1.737 121.513 119.800 -0.040 0.000 2.282 116 Q HA 0.020 4.358 4.340 -0.002 0.000 0.205 116 Q C 0.972 176.969 176.000 -0.005 0.000 0.915 116 Q CA 0.447 56.234 55.803 -0.027 0.000 0.949 116 Q CB 0.297 29.013 28.738 -0.035 0.000 1.035 116 Q HN 0.759 nan 8.270 nan 0.000 0.484 117 E N 0.799 121.004 120.200 0.008 0.000 2.312 117 E HA 0.151 4.499 4.350 -0.002 0.000 0.259 117 E C -0.423 176.196 176.600 0.031 0.000 1.122 117 E CA -0.635 55.776 56.400 0.019 0.000 0.922 117 E CB 0.869 30.584 29.700 0.024 0.000 1.109 117 E HN -0.118 nan 8.360 nan 0.000 0.442 118 K N 0.536 120.955 120.400 0.033 0.000 2.524 118 K HA 0.020 4.339 4.320 -0.002 0.000 0.279 118 K C -0.513 176.130 176.600 0.072 0.000 0.993 118 K CA 0.128 56.441 56.287 0.045 0.000 1.030 118 K CB 0.366 32.887 32.500 0.035 0.000 0.891 118 K HN 0.402 nan 8.250 nan 0.000 0.488 119 S N 3.016 118.777 115.700 0.102 0.000 2.545 119 S HA 0.008 4.477 4.470 -0.002 0.000 0.275 119 S C -0.328 174.369 174.600 0.161 0.000 1.299 119 S CA -0.592 57.716 58.200 0.181 0.000 1.048 119 S CB 1.136 64.468 63.200 0.221 0.000 0.938 119 S HN 0.635 nan 8.310 nan 0.000 0.496 120 E N 3.848 124.140 120.200 0.153 0.000 2.376 120 E HA 0.098 4.447 4.350 -0.002 0.000 0.266 120 E C -2.151 174.607 176.600 0.263 0.000 1.009 120 E CA -1.474 54.958 56.400 0.054 0.000 0.902 120 E CB 0.418 29.934 29.700 -0.306 0.000 0.972 120 E HN 0.243 nan 8.360 nan 0.000 0.439 121 P HA 0.099 nan 4.420 nan 0.000 0.282 121 P C -0.287 177.189 177.300 0.294 0.000 1.249 121 P CA -0.572 62.651 63.100 0.205 0.000 0.806 121 P CB 0.852 32.616 31.700 0.107 0.000 0.984 122 c N 0.000 118.680 118.600 0.133 0.000 2.653 122 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 122 c CA 0.000 56.341 56.329 0.019 0.000 1.963 122 c CB 0.000 42.430 42.510 -0.134 0.000 2.134 122 c HN 0.000 nan 8.230 nan 0.000 0.568