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 1poa_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG GNNAcAAAVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNDY NINLKARc 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 0.000 175.547 175.510 0.062 0.000 1.280 1 N CA 0.000 53.050 53.050 0.001 0.000 0.885 1 N CB 0.000 38.454 38.487 -0.056 0.000 1.341 2 L N 3.107 124.403 121.223 0.120 0.000 2.051 2 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 2 L C 2.098 179.066 176.870 0.162 0.000 1.076 2 L CA 2.144 57.065 54.840 0.135 0.000 0.758 2 L CB -0.965 41.168 42.059 0.124 0.000 0.890 2 L HN 0.748 nan 8.230 nan 0.000 0.433 3 Y N 0.001 120.305 120.300 0.007 0.000 2.224 3 Y HA -0.285 4.265 4.550 -0.000 0.000 0.289 3 Y C 2.474 178.340 175.900 -0.057 0.000 1.146 3 Y CA 2.164 60.239 58.100 -0.042 0.000 1.182 3 Y CB -0.280 38.151 38.460 -0.050 0.000 0.983 3 Y HN 0.419 nan 8.280 nan 0.000 0.524 4 Q N -1.352 118.379 119.800 -0.115 0.000 2.123 4 Q HA -0.155 4.185 4.340 -0.000 0.000 0.199 4 Q C 2.093 177.971 176.000 -0.204 0.000 0.966 4 Q CA 1.412 57.031 55.803 -0.307 0.000 0.845 4 Q CB -0.466 27.952 28.738 -0.532 0.000 0.907 4 Q HN 0.503 nan 8.270 nan 0.000 0.439 5 F N 2.387 122.230 119.950 -0.178 0.000 2.102 5 F HA -0.176 4.350 4.527 -0.000 0.000 0.298 5 F C 2.202 177.896 175.800 -0.177 0.000 1.105 5 F CA 1.485 59.405 58.000 -0.134 0.000 1.239 5 F CB -0.311 38.672 39.000 -0.030 0.000 0.991 5 F HN -0.109 nan 8.300 nan 0.000 0.474 6 K N 0.233 120.507 120.400 -0.210 0.000 2.044 6 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 6 K C 1.873 178.232 176.600 -0.401 0.000 1.049 6 K CA 2.153 58.220 56.287 -0.365 0.000 0.927 6 K CB -0.395 31.845 32.500 -0.433 0.000 0.713 6 K HN 0.282 nan 8.250 nan 0.000 0.443 7 N N 0.043 118.507 118.700 -0.394 0.000 2.166 7 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 7 N C 1.761 177.194 175.510 -0.129 0.000 1.019 7 N CA 1.562 54.443 53.050 -0.282 0.000 0.856 7 N CB 0.002 38.346 38.487 -0.238 0.000 0.993 7 N HN 0.215 nan 8.380 nan 0.000 0.426 8 M N -0.222 119.305 119.600 -0.123 0.000 2.132 8 M HA -0.087 4.392 4.480 -0.000 0.000 0.263 8 M C 1.664 177.869 176.300 -0.159 0.000 1.065 8 M CA 1.301 56.557 55.300 -0.073 0.000 1.122 8 M CB -0.262 32.305 32.600 -0.054 0.000 1.365 8 M HN 0.159 nan 8.290 nan 0.000 0.411 9 I N -0.187 120.212 120.570 -0.284 0.000 2.315 9 I HA -0.274 3.895 4.170 -0.000 0.000 0.248 9 I C 2.383 178.412 176.117 -0.147 0.000 1.117 9 I CA 1.199 62.322 61.300 -0.296 0.000 1.404 9 I CB -0.435 37.301 38.000 -0.439 0.000 1.071 9 I HN 0.364 nan 8.210 nan 0.000 0.419 10 Q N -0.497 119.221 119.800 -0.136 0.000 2.181 10 Q HA -0.256 4.084 4.340 -0.000 0.000 0.205 10 Q C 2.456 178.422 176.000 -0.057 0.000 0.980 10 Q CA 1.701 57.456 55.803 -0.080 0.000 0.862 10 Q CB -0.272 28.375 28.738 -0.151 0.000 0.905 10 Q HN 0.613 nan 8.270 nan 0.000 0.429 11 c N 0.028 118.591 118.600 -0.063 0.000 2.492 11 c HA -0.025 4.545 4.570 -0.000 0.000 0.279 11 c C 2.916 176.987 174.090 -0.032 0.000 1.335 11 c CA 1.398 57.706 56.329 -0.035 0.000 1.734 11 c CB -0.730 41.774 42.510 -0.011 0.000 2.027 11 c HN 0.704 nan 8.230 nan 0.000 0.496 12 T N -2.112 112.412 114.554 -0.051 0.000 3.035 12 T HA 0.110 4.460 4.350 -0.000 0.000 0.259 12 T C 0.531 175.217 174.700 -0.023 0.000 1.078 12 T CA 0.781 62.855 62.100 -0.043 0.000 1.132 12 T CB -0.147 68.678 68.868 -0.073 0.000 0.900 12 T HN 0.201 nan 8.240 nan 0.000 0.480 13 V N 3.245 123.146 119.914 -0.021 0.000 2.320 13 V HA 0.325 4.445 4.120 -0.000 0.000 0.257 13 V C -1.883 174.222 176.094 0.019 0.000 0.996 13 V CA -1.517 60.799 62.300 0.026 0.000 0.928 13 V CB 1.020 32.898 31.823 0.091 0.000 1.169 13 V HN 0.173 nan 8.190 nan 0.000 0.475 14 P HA -0.100 nan 4.420 nan 0.000 0.220 14 P C 1.689 178.972 177.300 -0.027 0.000 1.148 14 P CA 1.420 64.513 63.100 -0.011 0.000 0.803 14 P CB 0.247 31.940 31.700 -0.012 0.000 0.782 15 S N -1.923 113.758 115.700 -0.031 0.000 2.527 15 S HA 0.035 4.505 4.470 -0.000 0.000 0.222 15 S C 1.032 175.563 174.600 -0.115 0.000 0.985 15 S CA -0.132 58.033 58.200 -0.059 0.000 0.921 15 S CB -0.418 62.755 63.200 -0.046 0.000 0.772 15 S HN -0.033 nan 8.310 nan 0.000 0.529 16 R N 1.328 121.755 120.500 -0.121 0.000 2.494 16 R HA 0.530 4.870 4.340 -0.000 0.000 0.305 16 R C -0.941 175.191 176.300 -0.279 0.000 0.959 16 R CA -0.203 55.749 56.100 -0.247 0.000 0.864 16 R CB 1.489 31.655 30.300 -0.223 0.000 1.159 16 R HN 0.094 nan 8.270 nan 0.000 0.446 17 S N 4.993 120.376 115.700 -0.530 0.000 2.525 17 S HA -0.027 4.443 4.470 -0.000 0.000 0.285 17 S C 1.146 175.293 174.600 -0.755 0.000 1.283 17 S CA -0.265 57.396 58.200 -0.898 0.000 1.072 17 S CB 0.162 62.382 63.200 -1.635 0.000 0.867 17 S HN 0.769 nan 8.310 nan 0.000 0.492 18 W N 3.717 124.718 121.300 -0.499 0.000 2.331 18 W HA -0.191 4.469 4.660 -0.000 0.000 0.291 18 W C 1.067 177.629 176.519 0.072 0.000 1.214 18 W CA 1.240 58.532 57.345 -0.089 0.000 1.228 18 W CB -1.289 28.148 29.460 -0.039 0.000 1.135 18 W HN 0.950 nan 8.180 nan 0.000 0.537 19 W N 1.758 122.707 121.300 -0.585 0.000 3.077 19 W HA 0.128 4.788 4.660 -0.000 0.000 0.245 19 W C 0.852 177.275 176.519 -0.161 0.000 1.316 19 W CA 0.569 57.600 57.345 -0.524 0.000 1.537 19 W CB -1.287 27.642 29.460 -0.886 0.000 1.131 19 W HN -0.281 nan 8.180 nan 0.000 0.695 20 D N 0.561 120.797 120.400 -0.273 0.000 2.348 20 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 20 D C 1.089 177.349 176.300 -0.065 0.000 0.970 20 D CA 0.945 54.787 54.000 -0.263 0.000 0.889 20 D CB -0.492 39.835 40.800 -0.788 0.000 0.912 20 D HN 0.265 nan 8.370 nan 0.000 0.524 21 F N 0.257 120.283 119.950 0.126 0.000 2.776 21 F HA 0.268 4.795 4.527 -0.000 0.000 0.300 21 F C 2.197 178.086 175.800 0.148 0.000 1.116 21 F CA -0.175 57.865 58.000 0.067 0.000 1.375 21 F CB -0.025 38.901 39.000 -0.122 0.000 1.109 21 F HN -0.112 nan 8.300 nan 0.000 0.585 22 A N -1.018 122.013 122.820 0.352 0.000 2.066 22 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 22 A C 0.699 178.412 177.584 0.215 0.000 1.157 22 A CA 1.593 53.809 52.037 0.297 0.000 0.670 22 A CB -0.192 18.976 19.000 0.279 0.000 0.804 22 A HN 0.209 nan 8.150 nan 0.000 0.453 23 D N -1.994 118.511 120.400 0.174 0.000 2.846 23 D HA 0.259 4.899 4.640 -0.000 0.000 0.279 23 D C -1.612 174.593 176.300 -0.157 0.000 1.222 23 D CA -0.347 53.627 54.000 -0.043 0.000 0.769 23 D CB -0.196 40.489 40.800 -0.192 0.000 1.299 23 D HN 0.202 nan 8.370 nan 0.000 0.537 24 Y N 1.147 121.386 120.300 -0.102 0.000 2.409 24 Y HA 0.537 5.087 4.550 -0.000 0.000 0.343 24 Y C 0.915 176.757 175.900 -0.096 0.000 0.973 24 Y CA 0.685 58.710 58.100 -0.125 0.000 1.064 24 Y CB 1.499 39.899 38.460 -0.100 0.000 1.207 24 Y HN 0.378 nan 8.280 nan 0.000 0.452 25 G N 2.634 111.168 108.800 -0.443 0.000 2.578 25 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.275 25 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.275 25 G C 0.681 175.515 174.900 -0.110 0.000 1.271 25 G CA 0.060 45.017 45.100 -0.237 0.000 0.941 25 G HN 0.927 nan 8.290 nan 0.000 0.564 26 c N -1.450 117.124 118.600 -0.043 0.000 2.634 26 c HA 0.402 4.972 4.570 -0.000 0.000 0.268 26 c C 1.999 175.889 174.090 -0.335 0.000 1.322 26 c CA 1.374 57.588 56.329 -0.191 0.000 1.737 26 c CB -1.039 41.336 42.510 -0.226 0.000 1.976 26 c HN 0.500 nan 8.230 nan 0.000 0.547 27 Y N -1.195 119.145 120.300 0.066 0.000 2.467 27 Y HA 0.247 4.797 4.550 -0.000 0.000 0.259 27 Y C 1.408 177.393 175.900 0.143 0.000 1.084 27 Y CA -0.332 57.828 58.100 0.101 0.000 1.275 27 Y CB -0.152 38.374 38.460 0.111 0.000 1.208 27 Y HN 0.092 nan 8.280 nan 0.000 0.511 28 c N 2.348 121.122 118.600 0.290 0.000 2.555 28 c HA 0.643 5.213 4.570 -0.000 0.000 0.385 28 c C 1.073 175.300 174.090 0.229 0.000 1.296 28 c CA 0.202 56.693 56.329 0.270 0.000 1.757 28 c CB -1.177 41.479 42.510 0.245 0.000 2.445 28 c HN 0.754 nan 8.230 nan 0.000 0.571 29 G N 3.125 112.084 108.800 0.265 0.000 2.462 29 G HA2 0.064 4.024 3.960 -0.000 0.000 0.685 29 G HA3 0.064 4.024 3.960 -0.000 0.000 0.685 29 G C -0.738 174.297 174.900 0.226 0.000 1.295 29 G CA -1.246 44.000 45.100 0.242 0.000 0.941 29 G HN 0.645 nan 8.290 nan 0.000 0.554 30 R N 0.974 121.599 120.500 0.209 0.000 2.614 30 R HA 0.449 4.788 4.340 -0.000 0.000 0.335 30 R C 1.582 177.949 176.300 0.111 0.000 0.859 30 R CA 2.227 58.429 56.100 0.170 0.000 1.123 30 R CB -0.679 29.693 30.300 0.121 0.000 0.887 30 R HN 2.630 nan 8.270 nan 0.000 0.407 31 G N 1.472 110.346 108.800 0.123 0.000 2.553 31 G HA2 0.206 4.166 3.960 -0.000 0.000 0.242 31 G HA3 0.206 4.166 3.960 -0.000 0.000 0.242 31 G C 0.116 175.055 174.900 0.066 0.000 1.277 31 G CA -0.138 45.009 45.100 0.079 0.000 0.910 31 G HN 1.434 nan 8.290 nan 0.000 0.576 32 G N -2.559 106.210 108.800 -0.052 0.000 2.435 32 G HA2 0.634 4.594 3.960 -0.000 0.000 0.603 32 G HA3 0.634 4.594 3.960 -0.000 0.000 0.603 32 G C -0.403 174.255 174.900 -0.403 0.000 1.496 32 G CA 0.866 45.765 45.100 -0.334 0.000 0.896 32 G HN 2.915 nan 8.290 nan 0.000 0.657 33 S N -0.327 114.952 115.700 -0.702 0.000 2.636 33 S HA 1.077 5.547 4.470 -0.000 0.000 0.266 33 S C 0.521 174.939 174.600 -0.304 0.000 1.147 33 S CA 0.397 58.406 58.200 -0.318 0.000 0.815 33 S CB 1.269 64.413 63.200 -0.093 0.000 1.119 33 S HN 3.147 nan 8.310 nan 0.000 0.470 34 G N 0.254 109.054 108.800 0.001 0.000 2.627 34 G HA2 0.120 4.080 3.960 -0.000 0.000 0.214 34 G HA3 0.120 4.080 3.960 -0.000 0.000 0.214 34 G C -0.532 174.488 174.900 0.199 0.000 1.331 34 G CA -0.385 44.742 45.100 0.045 0.000 0.891 34 G HN 1.471 nan 8.290 nan 0.000 0.539 35 T N 3.738 118.376 114.554 0.140 0.000 2.771 35 T HA 0.584 4.934 4.350 -0.000 0.000 0.291 35 T C -2.092 172.728 174.700 0.200 0.000 0.954 35 T CA -0.411 61.783 62.100 0.158 0.000 1.045 35 T CB 1.515 70.430 68.868 0.079 0.000 0.917 35 T HN 0.584 nan 8.240 nan 0.000 0.484 36 P HA 0.083 nan 4.420 nan 0.000 0.265 36 P C 0.841 178.214 177.300 0.121 0.000 1.193 36 P CA -0.148 63.085 63.100 0.221 0.000 0.765 36 P CB 0.633 32.407 31.700 0.123 0.000 0.823 37 V N 1.437 121.413 119.914 0.102 0.000 2.719 37 V HA -0.059 4.061 4.120 -0.000 0.000 0.252 37 V C 0.841 176.962 176.094 0.045 0.000 1.065 37 V CA 2.242 64.564 62.300 0.037 0.000 1.086 37 V CB -0.618 31.191 31.823 -0.022 0.000 0.700 37 V HN 0.833 nan 8.190 nan 0.000 0.467 38 D N -4.142 116.309 120.400 0.084 0.000 2.865 38 D HA 0.088 4.728 4.640 -0.000 0.000 0.343 38 D C 0.276 176.633 176.300 0.095 0.000 1.372 38 D CA -0.389 53.661 54.000 0.083 0.000 0.862 38 D CB -0.060 40.795 40.800 0.092 0.000 1.425 38 D HN -0.232 nan 8.370 nan 0.000 0.501 39 D N -0.629 119.819 120.400 0.081 0.000 2.117 39 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 39 D C 1.863 178.216 176.300 0.089 0.000 0.987 39 D CA 0.876 54.921 54.000 0.075 0.000 0.829 39 D CB -0.041 40.797 40.800 0.064 0.000 0.961 39 D HN 0.267 nan 8.370 nan 0.000 0.460 40 L N 1.147 122.417 121.223 0.079 0.000 2.046 40 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 40 L C 1.661 178.573 176.870 0.069 0.000 1.077 40 L CA 1.837 56.685 54.840 0.014 0.000 0.747 40 L CB -0.649 41.276 42.059 -0.223 0.000 0.896 40 L HN -0.166 nan 8.230 nan 0.000 0.432 41 D N -0.677 119.831 120.400 0.180 0.000 2.144 41 D HA -0.236 4.404 4.640 -0.000 0.000 0.199 41 D C 2.318 178.712 176.300 0.156 0.000 0.984 41 D CA 0.981 55.125 54.000 0.239 0.000 0.834 41 D CB 0.015 40.971 40.800 0.260 0.000 0.955 41 D HN 0.243 nan 8.370 nan 0.000 0.465 42 R N -0.042 120.516 120.500 0.098 0.000 2.092 42 R HA -0.026 4.313 4.340 -0.000 0.000 0.231 42 R C 2.217 178.546 176.300 0.048 0.000 1.119 42 R CA 1.410 57.523 56.100 0.022 0.000 0.970 42 R CB -1.095 29.220 30.300 0.025 0.000 0.864 42 R HN 0.202 nan 8.270 nan 0.000 0.440 43 c N -0.607 118.073 118.600 0.133 0.000 2.413 43 c HA -0.141 4.429 4.570 -0.000 0.000 0.276 43 c C 2.858 177.123 174.090 0.291 0.000 1.248 43 c CA 1.003 57.468 56.329 0.226 0.000 1.742 43 c CB -1.169 41.589 42.510 0.413 0.000 2.017 43 c HN 0.693 nan 8.230 nan 0.000 0.481 44 c N -0.410 118.374 118.600 0.306 0.000 2.440 44 c HA -0.134 4.436 4.570 -0.000 0.000 0.278 44 c C 2.744 176.950 174.090 0.194 0.000 1.295 44 c CA 1.143 57.675 56.329 0.339 0.000 1.738 44 c CB -1.553 41.151 42.510 0.322 0.000 1.987 44 c HN 0.700 nan 8.230 nan 0.000 0.492 45 Q N 0.747 120.527 119.800 -0.032 0.000 2.061 45 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 45 Q C 2.143 178.044 176.000 -0.165 0.000 0.984 45 Q CA 2.065 57.620 55.803 -0.413 0.000 0.846 45 Q CB -0.053 28.198 28.738 -0.811 0.000 0.902 45 Q HN 0.518 nan 8.270 nan 0.000 0.421 46 V N 0.694 120.565 119.914 -0.071 0.000 2.515 46 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 46 V C 2.397 178.488 176.094 -0.006 0.000 1.058 46 V CA 2.060 64.340 62.300 -0.034 0.000 1.064 46 V CB -0.902 30.914 31.823 -0.011 0.000 0.675 46 V HN 0.556 nan 8.190 nan 0.000 0.461 47 H N 0.158 119.188 119.070 -0.068 0.000 2.353 47 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 47 H C 2.124 177.337 175.328 -0.192 0.000 1.090 47 H CA 1.954 57.902 56.048 -0.167 0.000 1.327 47 H CB 0.123 29.790 29.762 -0.158 0.000 1.383 47 H HN 0.388 nan 8.280 nan 0.000 0.508 48 D N 0.335 120.699 120.400 -0.059 0.000 2.104 48 D HA -0.140 4.499 4.640 -0.000 0.000 0.194 48 D C 1.975 178.265 176.300 -0.015 0.000 0.994 48 D CA 0.813 54.800 54.000 -0.022 0.000 0.830 48 D CB -0.371 40.518 40.800 0.149 0.000 0.959 48 D HN 0.368 nan 8.370 nan 0.000 0.452 49 N N -0.119 118.568 118.700 -0.022 0.000 2.166 49 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 49 N C 1.896 177.401 175.510 -0.008 0.000 1.019 49 N CA 0.461 53.507 53.050 -0.007 0.000 0.856 49 N CB -0.796 37.676 38.487 -0.025 0.000 0.993 49 N HN 0.230 nan 8.380 nan 0.000 0.426 50 c N 0.239 118.807 118.600 -0.053 0.000 2.432 50 c HA -0.105 4.465 4.570 -0.000 0.000 0.277 50 c C 2.423 176.547 174.090 0.055 0.000 1.249 50 c CA 0.370 56.676 56.329 -0.038 0.000 1.725 50 c CB -1.334 41.114 42.510 -0.103 0.000 2.028 50 c HN 0.368 nan 8.230 nan 0.000 0.477 51 Y N 1.497 121.672 120.300 -0.208 0.000 2.224 51 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 51 Y C 2.612 178.484 175.900 -0.046 0.000 1.146 51 Y CA 1.515 59.529 58.100 -0.145 0.000 1.182 51 Y CB -1.204 37.167 38.460 -0.148 0.000 0.983 51 Y HN 0.516 nan 8.280 nan 0.000 0.524 52 N N 0.408 119.189 118.700 0.135 0.000 2.104 52 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 52 N C 1.551 177.093 175.510 0.052 0.000 1.024 52 N CA 1.399 54.498 53.050 0.082 0.000 0.853 52 N CB 0.135 38.661 38.487 0.065 0.000 1.008 52 N HN 0.280 nan 8.380 nan 0.000 0.424 53 E N 0.890 121.115 120.200 0.042 0.000 2.077 53 E HA -0.087 4.262 4.350 -0.000 0.000 0.193 53 E C 1.908 178.521 176.600 0.021 0.000 0.989 53 E CA 0.931 57.346 56.400 0.025 0.000 0.800 53 E CB -0.555 29.154 29.700 0.015 0.000 0.746 53 E HN 0.472 nan 8.360 nan 0.000 0.452 54 A N 1.142 123.975 122.820 0.022 0.000 1.972 54 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 54 A C 1.944 179.534 177.584 0.009 0.000 1.169 54 A CA 1.389 53.427 52.037 0.002 0.000 0.635 54 A CB -0.432 18.550 19.000 -0.030 0.000 0.810 54 A HN 0.204 nan 8.150 nan 0.000 0.446 55 E N -0.303 119.911 120.200 0.023 0.000 2.338 55 E HA -0.107 4.242 4.350 -0.000 0.000 0.197 55 E C 1.609 178.238 176.600 0.048 0.000 1.007 55 E CA 0.693 57.121 56.400 0.047 0.000 0.849 55 E CB -0.041 29.689 29.700 0.049 0.000 0.774 55 E HN 0.580 nan 8.360 nan 0.000 0.506 56 K N 0.339 120.759 120.400 0.033 0.000 2.365 56 K HA 0.012 4.332 4.320 -0.000 0.000 0.199 56 K C 0.409 177.023 176.600 0.023 0.000 1.045 56 K CA 0.356 56.659 56.287 0.027 0.000 0.962 56 K CB 0.156 32.668 32.500 0.020 0.000 0.759 56 K HN 0.120 nan 8.250 nan 0.000 0.469 57 I N 1.679 122.260 120.570 0.019 0.000 2.452 57 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 57 I C 0.401 176.525 176.117 0.012 0.000 1.079 57 I CA -0.211 61.094 61.300 0.009 0.000 1.387 57 I CB 1.185 39.185 38.000 -0.000 0.000 1.404 57 I HN -0.068 nan 8.210 nan 0.000 0.522 58 S N 4.681 120.384 115.700 0.005 0.000 2.563 58 S HA 0.176 4.646 4.470 -0.000 0.000 0.294 58 S C 1.118 175.698 174.600 -0.034 0.000 1.279 58 S CA 0.910 59.112 58.200 0.003 0.000 1.069 58 S CB 0.222 63.420 63.200 -0.003 0.000 0.828 58 S HN 1.089 nan 8.310 nan 0.000 0.497 59 G N 2.709 111.489 108.800 -0.033 0.000 2.153 59 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 59 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 59 G C 0.259 174.977 174.900 -0.304 0.000 0.994 59 G CA 0.130 45.107 45.100 -0.205 0.000 0.698 59 G HN 0.890 nan 8.290 nan 0.000 0.521 60 c N 1.915 120.482 118.600 -0.055 0.000 2.246 60 c HA 0.723 5.293 4.570 -0.000 0.000 0.329 60 c C -0.218 174.009 174.090 0.229 0.000 1.221 60 c CA -1.111 55.218 56.329 -0.000 0.000 1.697 60 c CB -0.910 41.609 42.510 0.015 0.000 2.312 60 c HN 0.354 nan 8.230 nan 0.000 0.509 61 W N 7.989 129.275 121.300 -0.023 0.000 2.322 61 W HA 0.366 5.026 4.660 -0.000 0.000 0.321 61 W C -1.823 174.686 176.519 -0.017 0.000 0.991 61 W CA -2.635 54.687 57.345 -0.038 0.000 1.448 61 W CB 0.216 29.648 29.460 -0.046 0.000 1.239 61 W HN 0.566 nan 8.180 nan 0.000 0.399 62 P HA -0.244 nan 4.420 nan 0.000 0.216 62 P C 1.385 178.704 177.300 0.032 0.000 1.153 62 P CA 1.841 64.802 63.100 -0.232 0.000 0.858 62 P CB 0.201 31.249 31.700 -1.086 0.000 0.789 63 Y N -2.864 117.470 120.300 0.056 0.000 2.352 63 Y HA -0.099 4.450 4.550 -0.000 0.000 0.292 63 Y C 2.079 178.239 175.900 0.433 0.000 1.136 63 Y CA 1.106 59.364 58.100 0.264 0.000 1.227 63 Y CB -0.567 38.055 38.460 0.270 0.000 0.991 63 Y HN -0.083 nan 8.280 nan 0.000 0.545 64 F N -0.356 119.762 119.950 0.280 0.000 2.383 64 F HA 0.171 4.698 4.527 -0.000 0.000 0.287 64 F C 1.167 177.037 175.800 0.116 0.000 1.069 64 F CA 0.079 58.211 58.000 0.220 0.000 1.402 64 F CB -0.493 38.706 39.000 0.331 0.000 1.116 64 F HN -0.337 nan 8.300 nan 0.000 0.549 65 K N 1.751 122.321 120.400 0.283 0.000 2.447 65 K HA 0.102 4.422 4.320 -0.000 0.000 0.281 65 K C -0.027 176.591 176.600 0.030 0.000 1.031 65 K CA 0.131 56.494 56.287 0.128 0.000 1.019 65 K CB 0.145 32.711 32.500 0.109 0.000 0.918 65 K HN 0.219 nan 8.250 nan 0.000 0.476 66 T N 2.154 116.690 114.554 -0.030 0.000 2.922 66 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 66 T C -0.337 174.328 174.700 -0.059 0.000 1.005 66 T CA -0.550 61.458 62.100 -0.154 0.000 1.061 66 T CB 0.439 69.245 68.868 -0.103 0.000 1.007 66 T HN 0.504 nan 8.240 nan 0.000 0.502 67 Y N -1.304 119.045 120.300 0.081 0.000 2.669 67 Y HA 0.792 5.342 4.550 -0.000 0.000 0.335 67 Y C -0.250 175.747 175.900 0.161 0.000 1.116 67 Y CA -1.777 56.373 58.100 0.084 0.000 1.081 67 Y CB 1.131 39.622 38.460 0.051 0.000 1.297 67 Y HN 0.668 nan 8.280 nan 0.000 0.484 68 S N 1.367 117.313 115.700 0.410 0.000 2.442 68 S HA 0.713 5.183 4.470 -0.000 0.000 0.297 68 S C -1.484 173.363 174.600 0.412 0.000 1.131 68 S CA -0.385 58.009 58.200 0.324 0.000 1.092 68 S CB -0.265 63.031 63.200 0.159 0.000 0.998 68 S HN 0.772 nan 8.310 nan 0.000 0.478 69 Y N 1.615 122.022 120.300 0.179 0.000 2.638 69 Y HA 0.781 5.331 4.550 -0.000 0.000 0.335 69 Y C -1.167 174.778 175.900 0.074 0.000 1.155 69 Y CA -1.268 56.912 58.100 0.133 0.000 1.046 69 Y CB 0.714 39.300 38.460 0.210 0.000 1.303 69 Y HN 0.671 nan 8.280 nan 0.000 0.460 70 E N 1.093 121.233 120.200 -0.100 0.000 2.366 70 E HA 0.627 4.977 4.350 -0.000 0.000 0.278 70 E C -2.192 174.380 176.600 -0.046 0.000 0.923 70 E CA -0.970 55.287 56.400 -0.237 0.000 0.761 70 E CB 2.255 31.884 29.700 -0.118 0.000 1.231 70 E HN 0.968 nan 8.360 nan 0.000 0.443 71 c N 2.829 121.386 118.600 -0.072 0.000 2.442 71 c HA 0.710 5.280 4.570 -0.000 0.000 0.335 71 c C -1.409 172.667 174.090 -0.025 0.000 1.134 71 c CA -0.066 56.269 56.329 0.010 0.000 1.344 71 c CB 0.066 42.624 42.510 0.080 0.000 1.956 71 c HN 0.668 nan 8.230 nan 0.000 0.438 72 S N 6.665 122.354 115.700 -0.018 0.000 2.736 72 S HA 0.570 5.040 4.470 -0.000 0.000 0.285 72 S C -0.014 174.578 174.600 -0.013 0.000 1.163 72 S CA -0.205 57.982 58.200 -0.021 0.000 1.025 72 S CB 1.558 64.740 63.200 -0.028 0.000 1.030 72 S HN 1.305 nan 8.310 nan 0.000 0.486 73 Q N 2.864 122.656 119.800 -0.012 0.000 2.024 73 Q HA -0.272 4.068 4.340 -0.000 0.000 0.378 73 Q C 0.935 176.931 176.000 -0.008 0.000 0.665 73 Q CA 2.299 58.096 55.803 -0.010 0.000 0.962 73 Q CB -2.181 26.551 28.738 -0.009 0.000 2.463 73 Q HN 1.482 nan 8.270 nan 0.000 0.806 74 G N 1.131 109.927 108.800 -0.007 0.000 3.371 74 G HA2 0.407 4.367 3.960 -0.000 0.000 0.248 74 G HA3 0.407 4.367 3.960 -0.000 0.000 0.248 74 G C -0.316 174.581 174.900 -0.005 0.000 1.161 74 G CA 0.721 45.818 45.100 -0.006 0.000 0.796 74 G HN 0.459 nan 8.290 nan 0.000 0.539 75 T N 0.403 114.955 114.554 -0.004 0.000 2.886 75 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 75 T C -1.740 172.965 174.700 0.007 0.000 1.012 75 T CA -0.380 61.719 62.100 -0.001 0.000 0.982 75 T CB 2.176 71.042 68.868 -0.004 0.000 1.018 75 T HN 0.064 nan 8.240 nan 0.000 0.451 76 L N 3.614 124.845 121.223 0.013 0.000 2.441 76 L HA 0.760 5.100 4.340 -0.000 0.000 0.270 76 L C -0.933 175.959 176.870 0.035 0.000 0.973 76 L CA 0.090 54.953 54.840 0.039 0.000 0.842 76 L CB 1.833 43.907 42.059 0.027 0.000 1.239 76 L HN 0.642 nan 8.230 nan 0.000 0.406 77 T N 3.625 118.216 114.554 0.061 0.000 2.912 77 T HA 0.452 4.801 4.350 -0.000 0.000 0.299 77 T C -0.923 173.824 174.700 0.079 0.000 1.052 77 T CA -0.330 61.796 62.100 0.043 0.000 0.996 77 T CB 1.267 70.150 68.868 0.025 0.000 1.070 77 T HN 0.634 nan 8.240 nan 0.000 0.465 78 c N 3.470 122.090 118.600 0.033 0.000 2.369 78 c HA 0.477 5.047 4.570 -0.000 0.000 0.358 78 c C 0.848 174.964 174.090 0.044 0.000 1.274 78 c CA -0.820 55.532 56.329 0.038 0.000 1.935 78 c CB -0.321 42.152 42.510 -0.061 0.000 2.431 78 c HN 0.797 nan 8.230 nan 0.000 0.545 79 K N 1.468 121.915 120.400 0.077 0.000 2.109 79 K HA 0.543 4.863 4.320 -0.000 0.000 0.243 79 K C 0.699 177.324 176.600 0.041 0.000 1.006 79 K CA -0.226 56.091 56.287 0.050 0.000 0.917 79 K CB 0.745 33.276 32.500 0.052 0.000 1.081 79 K HN 0.839 nan 8.250 nan 0.000 0.468 80 G N -1.162 107.654 108.800 0.027 0.000 2.616 80 G HA2 0.393 4.353 3.960 -0.000 0.000 0.268 80 G HA3 0.393 4.353 3.960 -0.000 0.000 0.268 80 G C 0.670 175.587 174.900 0.028 0.000 1.213 80 G CA 0.094 45.207 45.100 0.021 0.000 0.926 80 G HN 0.714 nan 8.290 nan 0.000 0.523 81 G N -0.644 108.169 108.800 0.023 0.000 2.217 81 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 81 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 81 G C 0.486 175.406 174.900 0.034 0.000 0.990 81 G CA 0.213 45.328 45.100 0.025 0.000 0.627 81 G HN 0.759 nan 8.290 nan 0.000 0.522 82 N N 1.919 120.646 118.700 0.044 0.000 2.513 82 N HA 0.306 5.046 4.740 -0.000 0.000 0.268 82 N C 0.762 176.292 175.510 0.033 0.000 1.180 82 N CA 0.346 53.430 53.050 0.058 0.000 0.948 82 N CB 0.656 39.184 38.487 0.069 0.000 1.083 82 N HN 0.775 nan 8.380 nan 0.000 0.455 83 N N 0.568 119.286 118.700 0.030 0.000 2.327 83 N HA 0.138 4.878 4.740 -0.000 0.000 0.257 83 N C 0.890 176.406 175.510 0.011 0.000 1.281 83 N CA -0.191 52.867 53.050 0.013 0.000 0.942 83 N CB -0.005 38.485 38.487 0.004 0.000 1.199 83 N HN 0.390 nan 8.380 nan 0.000 0.532 84 A N -0.469 122.351 122.820 0.000 0.000 1.908 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 84 A C 2.552 180.134 177.584 -0.002 0.000 1.181 84 A CA 1.864 53.899 52.037 -0.003 0.000 0.627 84 A CB -1.392 17.604 19.000 -0.007 0.000 0.818 84 A HN 0.843 nan 8.150 nan 0.000 0.445 85 c N -0.767 117.832 118.600 -0.002 0.000 2.453 85 c HA 0.150 4.720 4.570 -0.000 0.000 0.277 85 c C 3.133 177.238 174.090 0.025 0.000 1.262 85 c CA 1.279 57.609 56.329 0.001 0.000 1.718 85 c CB -1.329 41.175 42.510 -0.010 0.000 2.031 85 c HN 0.685 nan 8.230 nan 0.000 0.480 86 A N 0.586 123.437 122.820 0.052 0.000 1.902 86 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 86 A C 2.508 180.125 177.584 0.055 0.000 1.181 86 A CA 2.305 54.416 52.037 0.124 0.000 0.623 86 A CB -1.213 17.874 19.000 0.144 0.000 0.818 86 A HN 0.936 nan 8.150 nan 0.000 0.443 87 A N -0.219 122.609 122.820 0.013 0.000 1.902 87 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 87 A C 2.482 180.024 177.584 -0.070 0.000 1.181 87 A CA 2.091 54.108 52.037 -0.034 0.000 0.623 87 A CB -0.920 18.070 19.000 -0.017 0.000 0.818 87 A HN 1.026 nan 8.150 nan 0.000 0.443 88 A N -0.709 122.085 122.820 -0.043 0.000 1.897 88 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 88 A C 2.212 179.756 177.584 -0.067 0.000 1.181 88 A CA 1.622 53.631 52.037 -0.048 0.000 0.620 88 A CB -0.814 18.171 19.000 -0.026 0.000 0.821 88 A HN 0.358 nan 8.150 nan 0.000 0.443 89 V N -1.060 118.819 119.914 -0.058 0.000 2.358 89 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 89 V C 2.663 178.634 176.094 -0.205 0.000 1.047 89 V CA 1.821 64.092 62.300 -0.048 0.000 1.035 89 V CB -1.041 30.800 31.823 0.031 0.000 0.658 89 V HN 0.786 nan 8.190 nan 0.000 0.452 90 c N 0.360 118.655 118.600 -0.508 0.000 2.413 90 c HA -0.205 4.365 4.570 -0.000 0.000 0.276 90 c C 2.609 176.412 174.090 -0.479 0.000 1.248 90 c CA 1.804 57.497 56.329 -1.060 0.000 1.742 90 c CB -0.994 40.930 42.510 -0.977 0.000 2.017 90 c HN 0.698 nan 8.230 nan 0.000 0.481 91 D N -0.606 119.636 120.400 -0.264 0.000 2.117 91 D HA -0.109 4.530 4.640 -0.000 0.000 0.197 91 D C 2.235 178.457 176.300 -0.131 0.000 0.987 91 D CA 1.559 55.463 54.000 -0.161 0.000 0.829 91 D CB -0.373 40.366 40.800 -0.102 0.000 0.961 91 D HN 0.578 nan 8.370 nan 0.000 0.460 92 c N 0.520 119.060 118.600 -0.099 0.000 2.413 92 c HA -0.133 4.436 4.570 -0.000 0.000 0.276 92 c C 2.225 176.274 174.090 -0.068 0.000 1.236 92 c CA 0.844 57.140 56.329 -0.055 0.000 1.735 92 c CB -0.839 41.674 42.510 0.005 0.000 2.031 92 c HN 0.417 nan 8.230 nan 0.000 0.474 93 D N -0.161 120.149 120.400 -0.149 0.000 2.117 93 D HA -0.108 4.531 4.640 -0.000 0.000 0.198 93 D C 2.287 178.492 176.300 -0.158 0.000 0.982 93 D CA 0.954 54.773 54.000 -0.302 0.000 0.828 93 D CB -0.511 40.158 40.800 -0.219 0.000 0.967 93 D HN 0.514 nan 8.370 nan 0.000 0.464 94 R N 0.555 120.954 120.500 -0.168 0.000 2.070 94 R HA -0.062 4.278 4.340 -0.000 0.000 0.233 94 R C 2.367 178.590 176.300 -0.127 0.000 1.137 94 R CA 0.934 56.959 56.100 -0.125 0.000 0.945 94 R CB -0.377 29.851 30.300 -0.120 0.000 0.845 94 R HN 0.151 nan 8.270 nan 0.000 0.430 95 L N 0.411 121.562 121.223 -0.120 0.000 2.083 95 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 95 L C 2.771 179.543 176.870 -0.163 0.000 1.083 95 L CA 1.274 56.049 54.840 -0.108 0.000 0.752 95 L CB -0.615 41.400 42.059 -0.075 0.000 0.899 95 L HN 0.381 nan 8.230 nan 0.000 0.433 96 A N 0.143 122.826 122.820 -0.228 0.000 1.898 96 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 96 A C 2.566 179.653 177.584 -0.828 0.000 1.181 96 A CA 1.571 53.324 52.037 -0.474 0.000 0.620 96 A CB -0.659 17.980 19.000 -0.602 0.000 0.819 96 A HN 0.377 nan 8.150 nan 0.000 0.442 97 A N 0.089 122.577 122.820 -0.553 0.000 1.908 97 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 97 A C 2.110 179.492 177.584 -0.337 0.000 1.181 97 A CA 1.589 53.299 52.037 -0.546 0.000 0.627 97 A CB -0.656 18.191 19.000 -0.257 0.000 0.818 97 A HN 0.518 nan 8.150 nan 0.000 0.445 98 I N -1.072 119.371 120.570 -0.213 0.000 2.179 98 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 98 I C 2.685 178.764 176.117 -0.063 0.000 1.088 98 I CA 1.303 62.539 61.300 -0.107 0.000 1.357 98 I CB -0.608 37.347 38.000 -0.074 0.000 1.051 98 I HN 0.523 nan 8.210 nan 0.000 0.409 99 c N 1.026 119.576 118.600 -0.083 0.000 2.413 99 c HA -0.211 4.358 4.570 -0.000 0.000 0.276 99 c C 2.867 177.061 174.090 0.172 0.000 1.248 99 c CA 0.646 56.993 56.329 0.031 0.000 1.742 99 c CB -1.118 41.408 42.510 0.026 0.000 2.017 99 c HN 0.432 nan 8.230 nan 0.000 0.481 100 F N 1.726 121.633 119.950 -0.072 0.000 2.161 100 F HA -0.050 4.476 4.527 -0.000 0.000 0.300 100 F C 2.610 178.399 175.800 -0.018 0.000 1.089 100 F CA 1.197 59.145 58.000 -0.086 0.000 1.282 100 F CB -1.697 37.092 39.000 -0.352 0.000 1.010 100 F HN 0.327 nan 8.300 nan 0.000 0.485 101 A N -0.207 122.700 122.820 0.144 0.000 2.168 101 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 101 A C 2.468 180.102 177.584 0.083 0.000 1.152 101 A CA 1.326 53.418 52.037 0.092 0.000 0.716 101 A CB -1.241 17.779 19.000 0.033 0.000 0.794 101 A HN 0.370 nan 8.150 nan 0.000 0.465 102 G N -1.327 107.524 108.800 0.086 0.000 2.838 102 G HA2 0.426 4.386 3.960 -0.000 0.000 0.210 102 G HA3 0.426 4.386 3.960 -0.000 0.000 0.210 102 G C 0.509 175.455 174.900 0.077 0.000 1.153 102 G CA 0.700 45.840 45.100 0.068 0.000 0.778 102 G HN 0.751 nan 8.290 nan 0.000 0.539 103 A N 0.563 123.445 122.820 0.102 0.000 2.325 103 A HA 0.767 5.087 4.320 -0.000 0.000 0.333 103 A C -2.635 175.004 177.584 0.091 0.000 1.155 103 A CA -1.379 50.712 52.037 0.089 0.000 0.814 103 A CB 1.172 20.227 19.000 0.092 0.000 1.206 103 A HN 0.066 nan 8.150 nan 0.000 0.482 104 P HA 0.221 nan 4.420 nan 0.000 0.276 104 P C -1.266 176.093 177.300 0.100 0.000 1.230 104 P CA 0.221 63.374 63.100 0.089 0.000 0.776 104 P CB 0.179 31.922 31.700 0.072 0.000 0.888 105 Y N 3.185 123.473 120.300 -0.020 0.000 2.341 105 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 105 Y C -0.037 175.898 175.900 0.057 0.000 0.997 105 Y CA -0.597 57.461 58.100 -0.069 0.000 1.149 105 Y CB 0.604 38.945 38.460 -0.198 0.000 1.171 105 Y HN 0.257 nan 8.280 nan 0.000 0.494 106 N N 4.928 123.662 118.700 0.055 0.000 2.446 106 N HA 0.128 4.868 4.740 -0.000 0.000 0.265 106 N C -0.018 175.539 175.510 0.078 0.000 0.975 106 N CA -0.312 52.801 53.050 0.104 0.000 0.928 106 N CB 1.014 39.532 38.487 0.051 0.000 1.160 106 N HN 0.740 nan 8.380 nan 0.000 0.495 107 D N 1.865 122.380 120.400 0.191 0.000 2.309 107 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 107 D C 0.659 177.003 176.300 0.073 0.000 0.968 107 D CA 0.761 54.876 54.000 0.190 0.000 0.882 107 D CB 0.292 41.173 40.800 0.134 0.000 0.918 107 D HN 0.527 nan 8.370 nan 0.000 0.503 108 N N 0.800 119.505 118.700 0.008 0.000 2.512 108 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 108 N C 0.477 175.910 175.510 -0.128 0.000 1.073 108 N CA 0.618 53.646 53.050 -0.037 0.000 0.911 108 N CB 0.202 38.670 38.487 -0.031 0.000 0.964 108 N HN 0.183 nan 8.380 nan 0.000 0.447 109 D N -0.973 119.269 120.400 -0.263 0.000 2.363 109 D HA -0.010 4.630 4.640 -0.000 0.000 0.214 109 D C -0.241 175.601 176.300 -0.764 0.000 1.093 109 D CA -0.157 53.493 54.000 -0.584 0.000 0.837 109 D CB -0.094 40.217 40.800 -0.816 0.000 0.948 109 D HN 0.238 nan 8.370 nan 0.000 0.507 110 Y N 1.900 121.928 120.300 -0.453 0.000 2.313 110 Y HA 0.146 4.696 4.550 -0.000 0.000 0.332 110 Y C 0.809 176.619 175.900 -0.149 0.000 1.071 110 Y CA -0.649 57.309 58.100 -0.236 0.000 1.169 110 Y CB 0.366 38.832 38.460 0.010 0.000 1.192 110 Y HN -0.002 nan 8.280 nan 0.000 0.487 111 N N 5.200 123.400 118.700 -0.834 0.000 2.688 111 N HA -0.237 4.503 4.740 -0.000 0.000 0.258 111 N C -0.661 174.687 175.510 -0.271 0.000 1.016 111 N CA 0.396 53.112 53.050 -0.558 0.000 0.747 111 N CB -0.688 37.450 38.487 -0.582 0.000 0.895 111 N HN 0.742 nan 8.380 nan 0.000 0.543 112 I N -1.846 118.571 120.570 -0.255 0.000 3.021 112 I HA 0.199 4.369 4.170 -0.000 0.000 0.303 112 I C 0.748 176.785 176.117 -0.135 0.000 1.044 112 I CA -0.681 60.514 61.300 -0.176 0.000 1.266 112 I CB 0.768 38.653 38.000 -0.192 0.000 1.447 112 I HN 0.170 nan 8.210 nan 0.000 0.593 113 N N 2.927 121.566 118.700 -0.102 0.000 2.421 113 N HA 0.167 4.907 4.740 -0.000 0.000 0.260 113 N C 0.774 176.234 175.510 -0.083 0.000 1.173 113 N CA -0.385 52.617 53.050 -0.080 0.000 0.960 113 N CB 0.433 38.883 38.487 -0.061 0.000 1.273 113 N HN 0.680 nan 8.380 nan 0.000 0.497 114 L N 2.741 123.910 121.223 -0.090 0.000 2.079 114 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 114 L C 2.169 178.995 176.870 -0.075 0.000 1.081 114 L CA 0.927 55.710 54.840 -0.094 0.000 0.752 114 L CB -0.377 41.622 42.059 -0.099 0.000 0.896 114 L HN 0.489 nan 8.230 nan 0.000 0.433 115 K N 0.347 120.710 120.400 -0.061 0.000 2.097 115 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 115 K C 2.123 178.698 176.600 -0.043 0.000 1.050 115 K CA 1.516 57.774 56.287 -0.048 0.000 0.938 115 K CB -0.623 31.854 32.500 -0.040 0.000 0.718 115 K HN 0.299 nan 8.250 nan 0.000 0.442 116 A N 0.413 123.205 122.820 -0.045 0.000 2.030 116 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 116 A C 1.778 179.337 177.584 -0.041 0.000 1.164 116 A CA 0.697 52.710 52.037 -0.039 0.000 0.697 116 A CB -0.003 18.974 19.000 -0.038 0.000 0.827 116 A HN 0.197 nan 8.150 nan 0.000 0.457 117 R N -2.084 118.384 120.500 -0.053 0.000 2.397 117 R HA 0.295 4.635 4.340 -0.000 0.000 0.241 117 R C -0.492 175.777 176.300 -0.052 0.000 0.914 117 R CA -0.058 56.008 56.100 -0.055 0.000 1.071 117 R CB 0.274 30.531 30.300 -0.072 0.000 1.116 117 R HN 0.468 nan 8.270 nan 0.000 0.524 118 c N 0.000 118.567 118.600 -0.056 0.000 2.653 118 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 118 c CA 0.000 56.295 56.329 -0.056 0.000 1.963 118 c CB 0.000 42.447 42.510 -0.106 0.000 2.134 118 c HN 0.000 nan 8.230 nan 0.000 0.568