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 1pwo_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLYQFRKMIK cTIPGREPLL AFTDYGcYcG KGGSGTPVDE LDRccQTHDN DATA SEQUENCE cYDKAEKLPE cKGILSGPYV NTYSYDcTDG KLTcNDQKDK cKLFIcNcDR DATA SEQUENCE TAAMcFAKAP YIEANNHIDP NRcK 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 0.000 175.680 175.510 0.283 0.000 1.280 1 N CA 0.000 53.133 53.050 0.138 0.000 0.885 1 N CB 0.000 38.544 38.487 0.095 0.000 1.341 2 L N -0.293 121.153 121.223 0.372 0.000 2.127 2 L HA -0.199 4.141 4.340 0.000 0.000 0.211 2 L C 2.277 179.343 176.870 0.326 0.000 1.089 2 L CA 1.702 56.792 54.840 0.417 0.000 0.757 2 L CB -0.554 41.707 42.059 0.336 0.000 0.899 2 L HN 0.588 nan 8.230 nan 0.000 0.434 3 Y N 0.788 121.176 120.300 0.147 0.000 2.224 3 Y HA -0.289 4.262 4.550 0.001 0.000 0.289 3 Y C 2.634 178.598 175.900 0.106 0.000 1.146 3 Y CA 1.684 59.844 58.100 0.100 0.000 1.182 3 Y CB -0.063 38.435 38.460 0.064 0.000 0.983 3 Y HN 0.212 nan 8.280 nan 0.000 0.524 4 Q N -1.283 118.667 119.800 0.248 0.000 2.172 4 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 4 Q C 2.011 178.084 176.000 0.122 0.000 0.964 4 Q CA 1.216 57.113 55.803 0.157 0.000 0.855 4 Q CB -0.341 28.398 28.738 0.002 0.000 0.918 4 Q HN 0.536 nan 8.270 nan 0.000 0.444 5 F N 1.970 121.950 119.950 0.051 0.000 2.134 5 F HA -0.152 4.375 4.527 0.000 0.000 0.299 5 F C 2.295 178.054 175.800 -0.068 0.000 1.097 5 F CA 1.478 59.493 58.000 0.025 0.000 1.264 5 F CB -0.227 38.846 39.000 0.123 0.000 1.001 5 F HN -0.128 nan 8.300 nan 0.000 0.479 6 R N 0.552 120.957 120.500 -0.158 0.000 2.081 6 R HA -0.154 4.186 4.340 0.000 0.000 0.235 6 R C 2.260 178.407 176.300 -0.254 0.000 1.131 6 R CA 1.439 57.368 56.100 -0.286 0.000 0.960 6 R CB -0.192 29.986 30.300 -0.204 0.000 0.856 6 R HN 0.080 nan 8.270 nan 0.000 0.436 7 K N 0.410 120.683 120.400 -0.212 0.000 2.057 7 K HA -0.141 4.179 4.320 0.000 0.000 0.207 7 K C 2.103 178.658 176.600 -0.075 0.000 1.049 7 K CA 1.663 57.881 56.287 -0.115 0.000 0.931 7 K CB -0.256 32.250 32.500 0.011 0.000 0.714 7 K HN 0.359 nan 8.250 nan 0.000 0.440 8 M N 0.254 119.771 119.600 -0.138 0.000 2.159 8 M HA -0.133 4.347 4.480 0.000 0.000 0.263 8 M C 2.116 178.309 176.300 -0.177 0.000 1.063 8 M CA 1.399 56.603 55.300 -0.160 0.000 1.110 8 M CB -0.316 32.173 32.600 -0.186 0.000 1.374 8 M HN 0.051 nan 8.290 nan 0.000 0.411 9 I N -0.499 119.898 120.570 -0.288 0.000 2.394 9 I HA -0.253 3.917 4.170 0.000 0.000 0.251 9 I C 2.155 178.199 176.117 -0.121 0.000 1.136 9 I CA 1.113 62.246 61.300 -0.279 0.000 1.425 9 I CB -0.414 37.345 38.000 -0.401 0.000 1.079 9 I HN 0.223 nan 8.210 nan 0.000 0.425 10 K N -0.180 120.162 120.400 -0.097 0.000 2.432 10 K HA -0.090 4.230 4.320 0.000 0.000 0.196 10 K C 2.101 178.692 176.600 -0.015 0.000 1.038 10 K CA 0.533 56.797 56.287 -0.039 0.000 0.986 10 K CB -0.032 32.443 32.500 -0.043 0.000 0.782 10 K HN 0.426 nan 8.250 nan 0.000 0.485 11 c N 0.473 119.063 118.600 -0.017 0.000 2.538 11 c HA -0.022 4.549 4.570 0.000 0.000 0.281 11 c C 2.762 176.853 174.090 0.001 0.000 1.320 11 c CA 1.371 57.708 56.329 0.013 0.000 1.714 11 c CB -0.564 41.974 42.510 0.047 0.000 2.095 11 c HN 0.577 nan 8.230 nan 0.000 0.497 12 T N -1.615 112.926 114.554 -0.022 0.000 3.088 12 T HA 0.268 4.618 4.350 0.000 0.000 0.259 12 T C 0.567 175.269 174.700 0.003 0.000 1.122 12 T CA 0.665 62.756 62.100 -0.015 0.000 1.095 12 T CB -0.363 68.481 68.868 -0.039 0.000 0.930 12 T HN 0.528 nan 8.240 nan 0.000 0.508 13 I N 1.984 122.559 120.570 0.008 0.000 2.719 13 I HA 0.353 4.523 4.170 0.000 0.000 0.275 13 I C -2.974 173.158 176.117 0.026 0.000 1.228 13 I CA -2.336 58.986 61.300 0.037 0.000 1.035 13 I CB 1.874 39.933 38.000 0.098 0.000 1.286 13 I HN -0.082 nan 8.210 nan 0.000 0.531 14 P HA 0.188 nan 4.420 nan 0.000 0.271 14 P C 1.062 178.362 177.300 -0.001 0.000 1.218 14 P CA 0.450 63.553 63.100 0.006 0.000 0.780 14 P CB 0.854 32.558 31.700 0.005 0.000 0.901 15 G N 0.892 109.689 108.800 -0.004 0.000 2.175 15 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 15 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 15 G C 0.269 175.156 174.900 -0.021 0.000 0.979 15 G CA 0.320 45.413 45.100 -0.012 0.000 0.663 15 G HN 0.721 nan 8.290 nan 0.000 0.533 16 R N 0.063 120.555 120.500 -0.013 0.000 2.494 16 R HA 0.565 4.906 4.340 0.000 0.000 0.305 16 R C -0.612 175.686 176.300 -0.003 0.000 0.959 16 R CA -0.813 55.271 56.100 -0.027 0.000 0.864 16 R CB 0.922 31.206 30.300 -0.027 0.000 1.159 16 R HN 0.074 nan 8.270 nan 0.000 0.446 17 E N 5.669 125.854 120.200 -0.025 0.000 2.052 17 E HA 0.226 4.576 4.350 0.000 0.000 0.283 17 E C -2.042 174.571 176.600 0.022 0.000 1.071 17 E CA -2.559 53.837 56.400 -0.006 0.000 0.851 17 E CB 1.492 31.182 29.700 -0.017 0.000 1.066 17 E HN 0.407 nan 8.360 nan 0.000 0.396 18 P HA -0.183 nan 4.420 nan 0.000 0.217 18 P C 0.783 178.163 177.300 0.134 0.000 1.151 18 P CA 1.164 64.397 63.100 0.223 0.000 0.849 18 P CB 0.146 31.896 31.700 0.082 0.000 0.787 19 L N -2.153 119.103 121.223 0.055 0.000 2.549 19 L HA -0.066 4.274 4.340 0.000 0.000 0.229 19 L C 1.872 178.760 176.870 0.030 0.000 1.158 19 L CA 0.796 55.663 54.840 0.044 0.000 0.842 19 L CB -0.438 41.639 42.059 0.030 0.000 0.952 19 L HN 0.057 nan 8.230 nan 0.000 0.452 20 L N -2.154 119.070 121.223 0.001 0.000 2.624 20 L HA 0.229 4.569 4.340 0.000 0.000 0.222 20 L C 2.542 179.378 176.870 -0.057 0.000 1.046 20 L CA 0.532 55.367 54.840 -0.009 0.000 0.872 20 L CB -0.386 41.661 42.059 -0.021 0.000 1.190 20 L HN 0.039 nan 8.230 nan 0.000 0.487 21 A N 0.205 122.902 122.820 -0.204 0.000 1.898 21 A HA 0.004 4.324 4.320 0.000 0.000 0.214 21 A C 1.529 178.763 177.584 -0.584 0.000 1.183 21 A CA 1.247 52.992 52.037 -0.486 0.000 0.622 21 A CB -0.350 18.077 19.000 -0.955 0.000 0.824 21 A HN 0.351 nan 8.150 nan 0.000 0.444 22 F N 0.084 120.019 119.950 -0.025 0.000 2.653 22 F HA 0.133 4.660 4.527 0.000 0.000 0.304 22 F C 1.959 177.726 175.800 -0.056 0.000 1.092 22 F CA 0.738 58.669 58.000 -0.116 0.000 1.279 22 F CB -0.097 38.751 39.000 -0.252 0.000 1.044 22 F HN 0.210 nan 8.300 nan 0.000 0.564 23 T N -3.975 110.625 114.554 0.077 0.000 3.129 23 T HA 0.056 4.406 4.350 0.000 0.000 0.251 23 T C 0.466 175.171 174.700 0.009 0.000 1.117 23 T CA 0.614 62.752 62.100 0.063 0.000 1.034 23 T CB -0.066 68.835 68.868 0.055 0.000 0.968 23 T HN 0.137 nan 8.240 nan 0.000 0.526 24 D N -0.004 120.357 120.400 -0.064 0.000 3.453 24 D HA 0.178 4.818 4.640 0.000 0.000 0.312 24 D C -1.416 174.734 176.300 -0.250 0.000 1.349 24 D CA -0.623 53.278 54.000 -0.164 0.000 0.739 24 D CB -0.136 40.520 40.800 -0.239 0.000 1.312 24 D HN 0.351 nan 8.370 nan 0.000 0.628 25 Y N 0.797 120.957 120.300 -0.233 0.000 2.446 25 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 25 Y C 1.201 177.014 175.900 -0.145 0.000 1.055 25 Y CA 0.866 58.821 58.100 -0.243 0.000 1.101 25 Y CB 1.441 39.737 38.460 -0.275 0.000 1.221 25 Y HN 0.261 nan 8.280 nan 0.000 0.460 26 G N 2.323 110.870 108.800 -0.422 0.000 2.594 26 G HA2 -0.338 3.622 3.960 0.000 0.000 0.297 26 G HA3 -0.338 3.622 3.960 0.000 0.000 0.297 26 G C 0.607 175.467 174.900 -0.066 0.000 1.273 26 G CA 0.305 45.304 45.100 -0.168 0.000 0.974 26 G HN 0.935 nan 8.290 nan 0.000 0.552 27 c N -1.432 117.185 118.600 0.029 0.000 3.065 27 c HA 0.496 5.067 4.570 0.000 0.000 0.285 27 c C 1.852 175.783 174.090 -0.265 0.000 1.257 27 c CA 0.994 57.252 56.329 -0.118 0.000 1.691 27 c CB -0.826 41.593 42.510 -0.152 0.000 2.089 27 c HN 0.511 nan 8.230 nan 0.000 0.630 28 Y N -1.229 119.100 120.300 0.049 0.000 2.526 28 Y HA 0.242 4.793 4.550 0.000 0.000 0.265 28 Y C 1.491 177.444 175.900 0.089 0.000 1.092 28 Y CA -0.315 57.827 58.100 0.069 0.000 1.277 28 Y CB -0.305 38.202 38.460 0.077 0.000 1.228 28 Y HN 0.047 nan 8.280 nan 0.000 0.507 29 c N 2.724 121.467 118.600 0.239 0.000 2.573 29 c HA 0.577 5.148 4.570 0.000 0.000 0.369 29 c C 1.170 175.337 174.090 0.128 0.000 1.205 29 c CA 0.580 57.014 56.329 0.176 0.000 1.535 29 c CB -1.797 40.791 42.510 0.130 0.000 2.159 29 c HN 0.787 nan 8.230 nan 0.000 0.558 30 G N 3.612 112.492 108.800 0.134 0.000 2.352 30 G HA2 -0.029 3.931 3.960 0.000 0.000 0.324 30 G HA3 -0.029 3.931 3.960 0.000 0.000 0.324 30 G C -0.879 174.070 174.900 0.081 0.000 1.249 30 G CA -1.073 44.083 45.100 0.094 0.000 1.053 30 G HN 0.610 nan 8.290 nan 0.000 0.492 31 K N 0.591 121.021 120.400 0.050 0.000 2.494 31 K HA 0.402 4.722 4.320 0.000 0.000 0.273 31 K C 1.230 177.841 176.600 0.018 0.000 0.970 31 K CA 1.176 57.488 56.287 0.041 0.000 0.963 31 K CB -0.043 32.471 32.500 0.024 0.000 0.913 31 K HN 2.217 nan 8.250 nan 0.000 0.502 32 G N 0.308 109.122 108.800 0.023 0.000 2.914 32 G HA2 -0.176 3.785 3.960 0.000 0.000 0.254 32 G HA3 -0.176 3.785 3.960 0.000 0.000 0.254 32 G C 0.285 175.142 174.900 -0.072 0.000 1.449 32 G CA -0.271 44.820 45.100 -0.014 0.000 0.925 32 G HN 0.819 nan 8.290 nan 0.000 0.555 33 G N -1.386 107.315 108.800 -0.165 0.000 3.324 33 G HA2 0.865 4.825 3.960 0.000 0.000 0.188 33 G HA3 0.865 4.825 3.960 0.000 0.000 0.188 33 G C 0.558 175.106 174.900 -0.588 0.000 1.384 33 G CA 1.387 46.200 45.100 -0.477 0.000 0.841 33 G HN 2.947 nan 8.290 nan 0.000 0.758 34 S N -1.381 114.071 115.700 -0.413 0.000 3.215 34 S HA 0.403 4.873 4.470 0.000 0.000 0.857 34 S C 0.678 175.157 174.600 -0.202 0.000 1.076 34 S CA 0.842 58.925 58.200 -0.196 0.000 1.173 34 S CB -1.221 61.906 63.200 -0.123 0.000 0.827 34 S HN 3.102 nan 8.310 nan 0.000 0.258 35 G N 1.659 110.462 108.800 0.005 0.000 2.582 35 G HA2 0.371 4.331 3.960 0.000 0.000 0.222 35 G HA3 0.371 4.331 3.960 0.000 0.000 0.222 35 G C 0.017 175.040 174.900 0.204 0.000 1.311 35 G CA 0.251 45.386 45.100 0.058 0.000 0.915 35 G HN 2.825 nan 8.290 nan 0.000 0.528 36 T N 0.621 115.274 114.554 0.165 0.000 2.797 36 T HA 0.691 5.041 4.350 0.000 0.000 0.279 36 T C -2.550 172.269 174.700 0.199 0.000 0.991 36 T CA -1.030 61.178 62.100 0.181 0.000 0.979 36 T CB 1.655 70.577 68.868 0.089 0.000 0.943 36 T HN 0.499 nan 8.240 nan 0.000 0.444 37 P HA 0.006 nan 4.420 nan 0.000 0.260 37 P C 1.357 178.717 177.300 0.100 0.000 1.172 37 P CA -0.219 62.987 63.100 0.178 0.000 0.760 37 P CB 0.466 32.200 31.700 0.057 0.000 0.773 38 V N 0.535 120.498 119.914 0.083 0.000 2.626 38 V HA -0.089 4.031 4.120 0.000 0.000 0.252 38 V C 0.600 176.716 176.094 0.037 0.000 1.067 38 V CA 1.948 64.266 62.300 0.030 0.000 1.081 38 V CB -1.110 30.694 31.823 -0.031 0.000 0.686 38 V HN 0.627 nan 8.190 nan 0.000 0.468 39 D N -2.588 117.854 120.400 0.070 0.000 2.838 39 D HA 0.145 4.786 4.640 0.000 0.000 0.334 39 D C 0.952 177.298 176.300 0.076 0.000 1.315 39 D CA -0.055 53.987 54.000 0.071 0.000 0.917 39 D CB 0.747 41.598 40.800 0.085 0.000 1.435 39 D HN -0.016 nan 8.370 nan 0.000 0.517 40 E N -0.799 119.440 120.200 0.064 0.000 2.031 40 E HA -0.149 4.201 4.350 0.000 0.000 0.193 40 E C 1.864 178.500 176.600 0.060 0.000 0.994 40 E CA 0.684 57.117 56.400 0.054 0.000 0.800 40 E CB -0.008 29.721 29.700 0.048 0.000 0.752 40 E HN 0.419 nan 8.360 nan 0.000 0.447 41 L N 1.413 122.663 121.223 0.046 0.000 2.127 41 L HA -0.198 4.142 4.340 0.000 0.000 0.211 41 L C 1.823 178.695 176.870 0.003 0.000 1.089 41 L CA 1.931 56.749 54.840 -0.038 0.000 0.757 41 L CB -0.768 41.134 42.059 -0.260 0.000 0.899 41 L HN 0.187 nan 8.230 nan 0.000 0.434 42 D N -0.079 120.393 120.400 0.121 0.000 2.123 42 D HA -0.152 4.489 4.640 0.000 0.000 0.200 42 D C 2.279 178.637 176.300 0.096 0.000 0.976 42 D CA 1.021 55.127 54.000 0.177 0.000 0.831 42 D CB 0.169 41.099 40.800 0.217 0.000 0.974 42 D HN 0.358 nan 8.370 nan 0.000 0.469 43 R N -0.259 120.268 120.500 0.045 0.000 2.081 43 R HA -0.070 4.271 4.340 0.000 0.000 0.235 43 R C 2.671 178.983 176.300 0.021 0.000 1.131 43 R CA 1.278 57.364 56.100 -0.022 0.000 0.960 43 R CB -0.903 29.391 30.300 -0.011 0.000 0.856 43 R HN 0.228 nan 8.270 nan 0.000 0.436 44 c N 0.298 118.959 118.600 0.100 0.000 2.403 44 c HA -0.174 4.396 4.570 0.000 0.000 0.279 44 c C 2.925 177.173 174.090 0.264 0.000 1.269 44 c CA 0.373 56.814 56.329 0.186 0.000 1.774 44 c CB -0.920 41.791 42.510 0.335 0.000 1.993 44 c HN 0.637 nan 8.230 nan 0.000 0.496 45 c N -0.908 117.850 118.600 0.263 0.000 2.486 45 c HA -0.088 4.482 4.570 0.000 0.000 0.279 45 c C 2.753 176.927 174.090 0.139 0.000 1.302 45 c CA 0.799 57.292 56.329 0.273 0.000 1.720 45 c CB -1.382 41.282 42.510 0.257 0.000 2.030 45 c HN 0.674 nan 8.230 nan 0.000 0.490 46 Q N 0.726 120.498 119.800 -0.047 0.000 2.050 46 Q HA -0.203 4.138 4.340 0.000 0.000 0.202 46 Q C 2.076 177.996 176.000 -0.133 0.000 0.980 46 Q CA 2.195 57.812 55.803 -0.309 0.000 0.840 46 Q CB -0.244 28.062 28.738 -0.720 0.000 0.898 46 Q HN 0.595 nan 8.270 nan 0.000 0.424 47 T N 0.465 114.971 114.554 -0.080 0.000 2.665 47 T HA -0.233 4.117 4.350 0.000 0.000 0.268 47 T C 1.583 176.250 174.700 -0.055 0.000 1.035 47 T CA 1.522 63.587 62.100 -0.059 0.000 1.151 47 T CB -0.551 68.292 68.868 -0.042 0.000 0.862 47 T HN 0.463 nan 8.240 nan 0.000 0.438 48 H N 1.050 120.043 119.070 -0.129 0.000 2.352 48 H HA -0.124 4.432 4.556 0.000 0.000 0.299 48 H C 1.868 177.037 175.328 -0.265 0.000 1.097 48 H CA 1.920 57.821 56.048 -0.245 0.000 1.311 48 H CB -0.227 29.358 29.762 -0.294 0.000 1.377 48 H HN 0.289 nan 8.280 nan 0.000 0.504 49 D N 0.279 120.649 120.400 -0.051 0.000 2.092 49 D HA -0.147 4.493 4.640 0.000 0.000 0.193 49 D C 2.042 178.327 176.300 -0.026 0.000 0.994 49 D CA 1.130 55.116 54.000 -0.024 0.000 0.828 49 D CB -0.344 40.523 40.800 0.112 0.000 0.963 49 D HN 0.399 nan 8.370 nan 0.000 0.450 50 N N -0.199 118.489 118.700 -0.021 0.000 2.244 50 N HA -0.114 4.626 4.740 0.000 0.000 0.183 50 N C 1.862 177.381 175.510 0.015 0.000 1.016 50 N CA 0.349 53.401 53.050 0.003 0.000 0.866 50 N CB -0.603 37.879 38.487 -0.008 0.000 0.980 50 N HN 0.244 nan 8.380 nan 0.000 0.430 51 c N 0.432 119.011 118.600 -0.035 0.000 2.419 51 c HA -0.074 4.496 4.570 0.000 0.000 0.281 51 c C 2.305 176.462 174.090 0.112 0.000 1.336 51 c CA 0.286 56.606 56.329 -0.016 0.000 1.770 51 c CB -1.400 40.992 42.510 -0.196 0.000 1.929 51 c HN 0.323 nan 8.230 nan 0.000 0.509 52 Y N 0.831 120.994 120.300 -0.229 0.000 2.365 52 Y HA 0.042 4.593 4.550 0.001 0.000 0.293 52 Y C 2.283 178.110 175.900 -0.122 0.000 1.119 52 Y CA 1.393 59.354 58.100 -0.231 0.000 1.203 52 Y CB -0.603 37.637 38.460 -0.367 0.000 1.026 52 Y HN 0.333 nan 8.280 nan 0.000 0.549 53 D N -0.207 120.233 120.400 0.067 0.000 2.144 53 D HA -0.121 4.520 4.640 0.000 0.000 0.200 53 D C 1.964 178.268 176.300 0.007 0.000 0.978 53 D CA 1.117 55.132 54.000 0.025 0.000 0.833 53 D CB 0.001 40.820 40.800 0.032 0.000 0.961 53 D HN 0.289 nan 8.370 nan 0.000 0.470 54 K N 0.630 121.061 120.400 0.051 0.000 2.026 54 K HA -0.032 4.288 4.320 0.000 0.000 0.208 54 K C 2.126 178.661 176.600 -0.109 0.000 1.048 54 K CA 1.132 57.429 56.287 0.016 0.000 0.929 54 K CB -0.105 32.490 32.500 0.159 0.000 0.713 54 K HN 0.004 nan 8.250 nan 0.000 0.439 55 A N 1.705 124.533 122.820 0.014 0.000 2.019 55 A HA -0.187 4.134 4.320 0.000 0.000 0.219 55 A C 1.692 179.179 177.584 -0.161 0.000 1.164 55 A CA 1.403 53.361 52.037 -0.131 0.000 0.644 55 A CB -0.334 18.729 19.000 0.106 0.000 0.805 55 A HN 0.323 nan 8.150 nan 0.000 0.449 56 E N -0.686 119.440 120.200 -0.123 0.000 2.482 56 E HA -0.067 4.284 4.350 0.000 0.000 0.196 56 E C 1.429 177.973 176.600 -0.095 0.000 1.047 56 E CA 0.672 57.008 56.400 -0.107 0.000 0.869 56 E CB 0.041 29.689 29.700 -0.086 0.000 0.836 56 E HN 0.595 nan 8.360 nan 0.000 0.520 57 K N 0.016 120.347 120.400 -0.115 0.000 2.370 57 K HA 0.178 4.498 4.320 0.000 0.000 0.194 57 K C 0.340 176.852 176.600 -0.146 0.000 1.070 57 K CA -0.152 56.071 56.287 -0.107 0.000 0.998 57 K CB 0.602 33.048 32.500 -0.090 0.000 0.911 57 K HN 0.017 nan 8.250 nan 0.000 0.533 58 L N 5.003 126.092 121.223 -0.224 0.000 2.737 58 L HA -0.037 4.303 4.340 0.000 0.000 0.275 58 L C -1.223 175.544 176.870 -0.173 0.000 1.179 58 L CA -0.548 54.130 54.840 -0.270 0.000 0.970 58 L CB -0.057 41.744 42.059 -0.430 0.000 1.268 58 L HN 0.020 nan 8.230 nan 0.000 0.485 59 P HA -0.191 nan 4.420 nan 0.000 0.222 59 P C 0.652 177.900 177.300 -0.087 0.000 1.142 59 P CA 1.331 64.374 63.100 -0.094 0.000 0.788 59 P CB 0.250 31.902 31.700 -0.080 0.000 0.767 60 E N -1.269 118.867 120.200 -0.107 0.000 2.502 60 E HA 0.043 4.393 4.350 0.000 0.000 0.194 60 E C 0.142 176.697 176.600 -0.074 0.000 1.062 60 E CA -0.082 56.269 56.400 -0.083 0.000 0.867 60 E CB -0.159 29.488 29.700 -0.087 0.000 0.888 60 E HN 0.236 nan 8.360 nan 0.000 0.510 61 c N 2.271 120.819 118.600 -0.087 0.000 2.223 61 c HA 0.214 4.784 4.570 0.000 0.000 0.324 61 c C 1.166 175.226 174.090 -0.051 0.000 1.196 61 c CA -1.058 55.230 56.329 -0.069 0.000 1.628 61 c CB -0.054 42.401 42.510 -0.092 0.000 2.229 61 c HN 0.333 nan 8.230 nan 0.000 0.486 62 K N 2.264 122.644 120.400 -0.034 0.000 2.051 62 K HA 0.172 4.492 4.320 0.000 0.000 0.206 62 K C 1.470 178.059 176.600 -0.019 0.000 0.966 62 K CA 0.822 57.095 56.287 -0.024 0.000 1.004 62 K CB -0.393 32.099 32.500 -0.015 0.000 1.081 62 K HN 0.733 nan 8.250 nan 0.000 0.574 63 G N 0.303 109.097 108.800 -0.011 0.000 2.666 63 G HA2 0.079 4.040 3.960 0.000 0.000 0.207 63 G HA3 0.079 4.040 3.960 0.000 0.000 0.207 63 G C 1.113 176.012 174.900 -0.002 0.000 1.481 63 G CA -0.374 44.723 45.100 -0.006 0.000 1.071 63 G HN 0.233 nan 8.290 nan 0.000 0.572 64 I N 0.002 120.574 120.570 0.003 0.000 2.151 64 I HA -0.105 4.065 4.170 0.000 0.000 0.243 64 I C 2.086 178.211 176.117 0.014 0.000 1.080 64 I CA 1.377 62.682 61.300 0.010 0.000 1.339 64 I CB -1.023 36.983 38.000 0.011 0.000 1.039 64 I HN 0.152 nan 8.210 nan 0.000 0.409 65 L N 1.066 122.296 121.223 0.012 0.000 2.978 65 L HA 0.111 4.451 4.340 0.000 0.000 0.239 65 L C 1.640 178.516 176.870 0.011 0.000 1.293 65 L CA -0.034 54.816 54.840 0.017 0.000 1.085 65 L CB -0.281 41.788 42.059 0.016 0.000 1.432 65 L HN 0.228 nan 8.230 nan 0.000 0.512 66 S N -2.183 113.517 115.700 0.000 0.000 2.517 66 S HA 0.089 4.560 4.470 0.000 0.000 0.214 66 S C 1.157 175.737 174.600 -0.033 0.000 0.991 66 S CA -0.026 58.167 58.200 -0.012 0.000 0.906 66 S CB 0.142 63.330 63.200 -0.021 0.000 0.789 66 S HN 0.328 nan 8.310 nan 0.000 0.513 67 G N 3.109 111.890 108.800 -0.032 0.000 2.491 67 G HA2 0.381 4.342 3.960 0.000 0.000 0.242 67 G HA3 0.381 4.342 3.960 0.000 0.000 0.242 67 G C -1.089 173.740 174.900 -0.119 0.000 1.266 67 G CA -1.142 43.912 45.100 -0.077 0.000 0.844 67 G HN 0.188 nan 8.290 nan 0.000 0.571 68 P HA -0.180 nan 4.420 nan 0.000 0.219 68 P C 0.767 177.952 177.300 -0.193 0.000 1.146 68 P CA 1.180 63.970 63.100 -0.517 0.000 0.808 68 P CB 0.147 30.987 31.700 -1.434 0.000 0.779 69 Y N 0.507 120.785 120.300 -0.036 0.000 2.314 69 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 69 Y C 2.404 178.353 175.900 0.082 0.000 1.129 69 Y CA 0.850 59.018 58.100 0.114 0.000 1.201 69 Y CB -1.035 37.506 38.460 0.136 0.000 0.999 69 Y HN -0.104 nan 8.280 nan 0.000 0.541 70 V N -3.094 116.934 119.914 0.191 0.000 3.477 70 V HA 0.267 4.387 4.120 0.000 0.000 0.297 70 V C 0.358 176.486 176.094 0.056 0.000 1.433 70 V CA -0.191 62.176 62.300 0.111 0.000 1.052 70 V CB -0.183 31.695 31.823 0.091 0.000 0.895 70 V HN 0.142 nan 8.190 nan 0.000 0.438 71 N N 2.864 121.591 118.700 0.044 0.000 2.415 71 N HA 0.147 4.888 4.740 0.000 0.000 0.250 71 N C -0.045 175.473 175.510 0.013 0.000 1.127 71 N CA 0.397 53.467 53.050 0.033 0.000 0.945 71 N CB 0.471 38.981 38.487 0.038 0.000 1.196 71 N HN 0.445 nan 8.380 nan 0.000 0.499 72 T N 4.951 119.494 114.554 -0.019 0.000 2.784 72 T HA 0.090 4.441 4.350 0.000 0.000 0.291 72 T C 0.073 174.760 174.700 -0.021 0.000 0.942 72 T CA 0.320 62.365 62.100 -0.091 0.000 1.161 72 T CB -0.336 68.503 68.868 -0.048 0.000 0.885 72 T HN 0.384 nan 8.240 nan 0.000 0.534 73 Y N 0.809 121.181 120.300 0.119 0.000 2.679 73 Y HA 0.807 5.357 4.550 0.000 0.000 0.331 73 Y C 0.319 176.314 175.900 0.158 0.000 1.183 73 Y CA -2.063 56.107 58.100 0.116 0.000 1.290 73 Y CB 0.562 39.083 38.460 0.102 0.000 1.489 73 Y HN 0.414 nan 8.280 nan 0.000 0.583 74 S N 0.627 116.625 115.700 0.496 0.000 2.552 74 S HA 0.655 5.125 4.470 0.000 0.000 0.314 74 S C -1.514 173.323 174.600 0.397 0.000 1.099 74 S CA -0.482 57.918 58.200 0.332 0.000 1.070 74 S CB -0.370 62.928 63.200 0.163 0.000 0.998 74 S HN 0.776 nan 8.310 nan 0.000 0.474 75 Y N 1.679 122.113 120.300 0.224 0.000 2.689 75 Y HA 0.828 5.378 4.550 0.000 0.000 0.333 75 Y C -1.493 174.473 175.900 0.109 0.000 1.190 75 Y CA -1.169 57.026 58.100 0.158 0.000 1.063 75 Y CB 1.076 39.667 38.460 0.220 0.000 1.294 75 Y HN 0.478 nan 8.280 nan 0.000 0.466 76 D N 0.398 120.875 120.400 0.129 0.000 2.879 76 D HA 0.366 5.006 4.640 0.000 0.000 0.236 76 D C -1.877 174.533 176.300 0.182 0.000 1.171 76 D CA -0.343 53.651 54.000 -0.010 0.000 0.868 76 D CB 2.127 42.929 40.800 0.004 0.000 1.598 76 D HN 0.977 nan 8.370 nan 0.000 0.497 77 c N 4.154 122.826 118.600 0.121 0.000 2.294 77 c HA 0.753 5.323 4.570 0.000 0.000 0.319 77 c C -0.792 173.340 174.090 0.070 0.000 1.164 77 c CA -0.168 56.255 56.329 0.158 0.000 1.497 77 c CB -0.864 41.775 42.510 0.216 0.000 2.061 77 c HN 0.576 nan 8.230 nan 0.000 0.438 78 T N 4.583 119.170 114.554 0.055 0.000 2.833 78 T HA 0.367 4.717 4.350 0.000 0.000 0.297 78 T C -0.229 174.488 174.700 0.029 0.000 1.015 78 T CA -0.045 62.075 62.100 0.032 0.000 0.963 78 T CB 0.867 69.748 68.868 0.023 0.000 0.955 78 T HN 0.762 nan 8.240 nan 0.000 0.449 79 D N 2.301 122.716 120.400 0.024 0.000 2.870 79 D HA -0.134 4.506 4.640 0.000 0.000 0.228 79 D C 1.198 177.510 176.300 0.021 0.000 1.147 79 D CA 1.664 55.675 54.000 0.019 0.000 0.757 79 D CB -1.202 39.608 40.800 0.015 0.000 1.091 79 D HN 1.141 nan 8.370 nan 0.000 0.429 80 G N -0.717 108.100 108.800 0.027 0.000 2.159 80 G HA2 -0.370 3.590 3.960 0.000 0.000 0.256 80 G HA3 -0.370 3.590 3.960 0.000 0.000 0.256 80 G C 0.197 175.112 174.900 0.024 0.000 0.977 80 G CA 0.408 45.522 45.100 0.024 0.000 0.652 80 G HN 0.430 nan 8.290 nan 0.000 0.531 81 K N 0.161 120.581 120.400 0.033 0.000 2.265 81 K HA 0.628 4.948 4.320 0.000 0.000 0.267 81 K C 0.185 176.818 176.600 0.056 0.000 0.994 81 K CA -0.637 55.669 56.287 0.032 0.000 0.860 81 K CB 1.378 33.893 32.500 0.025 0.000 1.099 81 K HN 0.160 nan 8.250 nan 0.000 0.448 82 L N 2.607 123.857 121.223 0.045 0.000 2.307 82 L HA 0.389 4.729 4.340 0.000 0.000 0.282 82 L C 0.282 177.188 176.870 0.061 0.000 1.051 82 L CA -0.354 54.531 54.840 0.075 0.000 0.804 82 L CB 1.578 43.646 42.059 0.014 0.000 1.197 82 L HN 0.708 nan 8.230 nan 0.000 0.431 83 T N -0.002 114.619 114.554 0.111 0.000 2.971 83 T HA 0.414 4.764 4.350 0.000 0.000 0.304 83 T C -0.671 174.091 174.700 0.103 0.000 1.038 83 T CA -0.673 61.470 62.100 0.072 0.000 1.007 83 T CB 1.089 69.991 68.868 0.056 0.000 1.055 83 T HN 0.495 nan 8.240 nan 0.000 0.451 84 c N 4.039 122.662 118.600 0.039 0.000 2.388 84 c HA 0.525 5.095 4.570 0.000 0.000 0.362 84 c C 1.553 175.670 174.090 0.046 0.000 1.266 84 c CA -0.703 55.647 56.329 0.034 0.000 2.028 84 c CB 0.100 42.569 42.510 -0.067 0.000 2.440 84 c HN 0.980 nan 8.230 nan 0.000 0.547 85 N N 0.645 119.390 118.700 0.075 0.000 2.348 85 N HA 0.014 4.754 4.740 0.000 0.000 0.183 85 N C 0.005 175.545 175.510 0.050 0.000 1.094 85 N CA 0.169 53.253 53.050 0.057 0.000 0.885 85 N CB -0.082 38.441 38.487 0.059 0.000 1.065 85 N HN 0.702 nan 8.380 nan 0.000 0.472 86 D N 1.577 122.015 120.400 0.063 0.000 2.478 86 D HA -0.044 4.596 4.640 0.000 0.000 0.234 86 D C 0.943 177.264 176.300 0.035 0.000 1.154 86 D CA 0.845 54.879 54.000 0.057 0.000 0.874 86 D CB 1.012 41.855 40.800 0.072 0.000 1.198 86 D HN 0.266 nan 8.370 nan 0.000 0.455 87 Q N 1.490 121.308 119.800 0.031 0.000 2.477 87 Q HA 0.010 4.350 4.340 0.000 0.000 0.197 87 Q C 1.698 177.709 176.000 0.019 0.000 0.706 87 Q CA 0.097 55.913 55.803 0.021 0.000 0.900 87 Q CB -0.546 28.202 28.738 0.017 0.000 1.285 87 Q HN 0.398 nan 8.270 nan 0.000 0.504 88 K N 0.851 121.263 120.400 0.019 0.000 2.057 88 K HA -0.034 4.286 4.320 0.000 0.000 0.206 88 K C 0.343 176.952 176.600 0.015 0.000 1.050 88 K CA 1.524 57.819 56.287 0.014 0.000 0.935 88 K CB -0.171 32.337 32.500 0.013 0.000 0.715 88 K HN 0.045 nan 8.250 nan 0.000 0.439 89 D N 1.578 121.993 120.400 0.024 0.000 2.558 89 D HA 0.047 4.687 4.640 0.000 0.000 0.221 89 D C 0.276 176.594 176.300 0.031 0.000 1.143 89 D CA -0.068 53.948 54.000 0.026 0.000 1.010 89 D CB 0.469 41.292 40.800 0.038 0.000 1.068 89 D HN 0.051 nan 8.370 nan 0.000 0.511 90 K N 0.857 121.268 120.400 0.019 0.000 2.218 90 K HA -0.160 4.160 4.320 0.000 0.000 0.205 90 K C 1.890 178.515 176.600 0.042 0.000 1.046 90 K CA 0.459 56.761 56.287 0.025 0.000 0.933 90 K CB -0.877 31.625 32.500 0.004 0.000 0.728 90 K HN 0.448 nan 8.250 nan 0.000 0.454 91 c N 1.768 120.379 118.600 0.019 0.000 2.442 91 c HA -0.084 4.487 4.570 0.000 0.000 0.279 91 c C 2.467 176.608 174.090 0.084 0.000 1.237 91 c CA 0.964 57.305 56.329 0.021 0.000 1.722 91 c CB -0.563 41.938 42.510 -0.015 0.000 2.056 91 c HN 0.461 nan 8.230 nan 0.000 0.469 92 K N 0.171 120.619 120.400 0.080 0.000 2.044 92 K HA -0.218 4.102 4.320 0.000 0.000 0.210 92 K C 1.847 178.491 176.600 0.074 0.000 1.049 92 K CA 1.812 58.174 56.287 0.125 0.000 0.927 92 K CB -0.587 32.003 32.500 0.149 0.000 0.713 92 K HN 0.537 nan 8.250 nan 0.000 0.443 93 L N 0.548 121.803 121.223 0.054 0.000 2.127 93 L HA -0.159 4.181 4.340 0.000 0.000 0.211 93 L C 2.004 178.865 176.870 -0.014 0.000 1.089 93 L CA 1.456 56.298 54.840 0.003 0.000 0.757 93 L CB -0.367 41.709 42.059 0.028 0.000 0.899 93 L HN 0.091 nan 8.230 nan 0.000 0.434 94 F N -0.264 119.623 119.950 -0.105 0.000 2.128 94 F HA -0.101 4.427 4.527 0.000 0.000 0.295 94 F C 2.147 177.848 175.800 -0.164 0.000 1.100 94 F CA 1.649 59.577 58.000 -0.121 0.000 1.260 94 F CB -0.162 38.776 39.000 -0.104 0.000 1.009 94 F HN 0.017 nan 8.300 nan 0.000 0.476 95 I N -0.571 120.000 120.570 0.001 0.000 2.286 95 I HA -0.344 3.827 4.170 0.000 0.000 0.248 95 I C 2.751 178.677 176.117 -0.318 0.000 1.115 95 I CA 1.234 62.453 61.300 -0.134 0.000 1.392 95 I CB -0.789 37.215 38.000 0.007 0.000 1.065 95 I HN 0.377 nan 8.210 nan 0.000 0.418 96 c N 1.235 119.497 118.600 -0.564 0.000 2.432 96 c HA -0.092 4.479 4.570 0.000 0.000 0.280 96 c C 2.583 176.329 174.090 -0.573 0.000 1.353 96 c CA 1.008 56.674 56.329 -1.105 0.000 1.766 96 c CB -1.358 40.530 42.510 -1.037 0.000 1.924 96 c HN 0.488 nan 8.230 nan 0.000 0.509 97 N N -0.222 118.225 118.700 -0.421 0.000 2.376 97 N HA -0.039 4.702 4.740 0.000 0.000 0.177 97 N C 1.682 176.983 175.510 -0.349 0.000 1.024 97 N CA 1.339 54.183 53.050 -0.344 0.000 0.893 97 N CB -0.290 38.004 38.487 -0.322 0.000 0.980 97 N HN 0.569 nan 8.380 nan 0.000 0.439 98 c N 1.172 119.525 118.600 -0.411 0.000 2.432 98 c HA -0.076 4.494 4.570 0.000 0.000 0.277 98 c C 2.209 176.187 174.090 -0.186 0.000 1.249 98 c CA 0.496 56.622 56.329 -0.339 0.000 1.725 98 c CB -0.718 41.608 42.510 -0.306 0.000 2.028 98 c HN 0.418 nan 8.230 nan 0.000 0.477 99 D N 0.052 120.365 120.400 -0.145 0.000 2.144 99 D HA -0.114 4.526 4.640 0.000 0.000 0.200 99 D C 2.262 178.553 176.300 -0.016 0.000 0.978 99 D CA 0.921 54.910 54.000 -0.019 0.000 0.833 99 D CB -0.523 40.366 40.800 0.148 0.000 0.961 99 D HN 0.511 nan 8.370 nan 0.000 0.470 100 R N 0.354 120.767 120.500 -0.145 0.000 2.075 100 R HA -0.079 4.262 4.340 0.000 0.000 0.232 100 R C 1.841 178.058 176.300 -0.138 0.000 1.126 100 R CA 1.482 57.495 56.100 -0.144 0.000 0.963 100 R CB -0.160 30.044 30.300 -0.160 0.000 0.858 100 R HN 0.038 nan 8.270 nan 0.000 0.435 101 T N 0.650 115.113 114.554 -0.152 0.000 2.737 101 T HA -0.073 4.277 4.350 0.000 0.000 0.265 101 T C 1.866 176.461 174.700 -0.175 0.000 1.038 101 T CA 1.354 63.368 62.100 -0.144 0.000 1.144 101 T CB -0.328 68.451 68.868 -0.149 0.000 0.866 101 T HN 0.450 nan 8.240 nan 0.000 0.434 102 A N 1.598 124.292 122.820 -0.210 0.000 1.877 102 A HA 0.171 4.491 4.320 0.000 0.000 0.216 102 A C 2.666 179.774 177.584 -0.793 0.000 1.186 102 A CA 1.837 53.603 52.037 -0.450 0.000 0.620 102 A CB -1.194 17.566 19.000 -0.400 0.000 0.822 102 A HN 0.503 nan 8.150 nan 0.000 0.443 103 A N -0.792 121.726 122.820 -0.502 0.000 1.972 103 A HA -0.116 4.204 4.320 0.000 0.000 0.219 103 A C 2.246 179.667 177.584 -0.272 0.000 1.169 103 A CA 1.810 53.562 52.037 -0.474 0.000 0.635 103 A CB -0.519 18.319 19.000 -0.269 0.000 0.810 103 A HN 0.551 nan 8.150 nan 0.000 0.446 104 M N -0.598 118.885 119.600 -0.195 0.000 2.156 104 M HA -0.140 4.340 4.480 0.000 0.000 0.264 104 M C 2.403 178.669 176.300 -0.057 0.000 1.067 104 M CA 1.710 56.949 55.300 -0.102 0.000 1.131 104 M CB -0.464 32.087 32.600 -0.081 0.000 1.368 104 M HN 0.786 nan 8.290 nan 0.000 0.416 105 c N -1.249 117.313 118.600 -0.063 0.000 2.563 105 c HA 0.090 4.660 4.570 0.000 0.000 0.268 105 c C 2.319 176.499 174.090 0.151 0.000 1.365 105 c CA -0.616 55.733 56.329 0.032 0.000 1.754 105 c CB -1.526 41.005 42.510 0.036 0.000 1.932 105 c HN 0.336 nan 8.230 nan 0.000 0.536 106 F N 2.732 122.606 119.950 -0.127 0.000 2.202 106 F HA -0.013 4.515 4.527 0.000 0.000 0.301 106 F C 2.604 178.364 175.800 -0.066 0.000 1.082 106 F CA 1.132 59.021 58.000 -0.186 0.000 1.313 106 F CB -1.104 37.599 39.000 -0.495 0.000 1.024 106 F HN 0.389 nan 8.300 nan 0.000 0.495 107 A N -0.694 122.205 122.820 0.132 0.000 1.975 107 A HA -0.077 4.243 4.320 0.000 0.000 0.215 107 A C 2.202 179.831 177.584 0.075 0.000 1.170 107 A CA 0.766 52.857 52.037 0.090 0.000 0.656 107 A CB -0.300 18.727 19.000 0.044 0.000 0.821 107 A HN 0.271 nan 8.150 nan 0.000 0.449 108 K N -0.120 120.319 120.400 0.065 0.000 2.305 108 K HA 0.262 4.582 4.320 0.000 0.000 0.199 108 K C 0.810 177.448 176.600 0.064 0.000 1.047 108 K CA 0.432 56.750 56.287 0.052 0.000 0.976 108 K CB -0.036 32.485 32.500 0.035 0.000 0.765 108 K HN 0.413 nan 8.250 nan 0.000 0.474 109 A N 3.268 126.138 122.820 0.083 0.000 2.371 109 A HA 0.239 4.559 4.320 0.000 0.000 0.257 109 A C -2.264 175.373 177.584 0.088 0.000 1.089 109 A CA -1.260 50.824 52.037 0.078 0.000 0.794 109 A CB -0.146 18.900 19.000 0.076 0.000 1.029 109 A HN -0.002 nan 8.150 nan 0.000 0.488 110 P HA 0.124 nan 4.420 nan 0.000 0.280 110 P C -1.398 175.982 177.300 0.133 0.000 1.244 110 P CA 0.216 63.379 63.100 0.104 0.000 0.784 110 P CB 0.421 32.171 31.700 0.083 0.000 0.913 111 Y N 4.334 124.653 120.300 0.031 0.000 2.434 111 Y HA 0.274 4.824 4.550 0.000 0.000 0.341 111 Y C 0.017 175.993 175.900 0.126 0.000 0.965 111 Y CA -0.753 57.369 58.100 0.036 0.000 1.205 111 Y CB 0.455 38.892 38.460 -0.039 0.000 1.121 111 Y HN 0.183 nan 8.280 nan 0.000 0.507 112 I N 6.383 127.065 120.570 0.187 0.000 2.291 112 I HA 0.103 4.274 4.170 0.000 0.000 0.290 112 I C 1.031 177.205 176.117 0.095 0.000 1.050 112 I CA -0.321 61.062 61.300 0.139 0.000 1.245 112 I CB 1.264 39.304 38.000 0.067 0.000 1.405 112 I HN 0.718 nan 8.210 nan 0.000 0.478 113 E N 4.501 124.803 120.200 0.170 0.000 2.273 113 E HA -0.194 4.156 4.350 0.000 0.000 0.198 113 E C 1.917 178.525 176.600 0.014 0.000 1.002 113 E CA 1.176 57.663 56.400 0.145 0.000 0.828 113 E CB 0.289 30.074 29.700 0.142 0.000 0.747 113 E HN 0.760 nan 8.360 nan 0.000 0.491 114 A N 1.139 123.947 122.820 -0.021 0.000 2.066 114 A HA -0.091 4.229 4.320 0.000 0.000 0.218 114 A C 1.414 178.908 177.584 -0.150 0.000 1.157 114 A CA 0.724 52.726 52.037 -0.059 0.000 0.670 114 A CB -0.026 18.952 19.000 -0.036 0.000 0.804 114 A HN 0.060 nan 8.150 nan 0.000 0.453 115 N N 0.500 119.034 118.700 -0.277 0.000 2.279 115 N HA 0.071 4.812 4.740 0.000 0.000 0.226 115 N C -0.582 174.336 175.510 -0.988 0.000 1.126 115 N CA -0.000 52.734 53.050 -0.527 0.000 0.846 115 N CB -0.045 38.135 38.487 -0.512 0.000 1.050 115 N HN 0.437 nan 8.380 nan 0.000 0.502 116 N N 0.065 118.417 118.700 -0.579 0.000 2.362 116 N HA 0.152 4.892 4.740 0.000 0.000 0.298 116 N C -0.693 174.752 175.510 -0.109 0.000 1.048 116 N CA -0.256 52.536 53.050 -0.430 0.000 0.858 116 N CB 0.361 38.840 38.487 -0.012 0.000 1.218 116 N HN 0.100 nan 8.380 nan 0.000 0.488 117 H N 0.090 119.067 119.070 -0.156 0.000 2.756 117 H HA -0.215 4.342 4.556 0.000 0.000 0.315 117 H C 0.522 175.785 175.328 -0.109 0.000 1.210 117 H CA 0.603 56.595 56.048 -0.093 0.000 1.150 117 H CB -1.515 28.214 29.762 -0.055 0.000 1.463 117 H HN 0.482 nan 8.280 nan 0.000 0.427 118 I N 0.388 120.897 120.570 -0.102 0.000 3.393 118 I HA 0.092 4.262 4.170 0.000 0.000 0.221 118 I C 0.771 176.857 176.117 -0.051 0.000 1.310 118 I CA -0.368 60.875 61.300 -0.095 0.000 0.936 118 I CB 0.440 38.353 38.000 -0.143 0.000 1.610 118 I HN 0.408 nan 8.210 nan 0.000 0.896 119 D N 1.838 122.207 120.400 -0.051 0.000 2.217 119 D HA 0.318 4.958 4.640 0.000 0.000 0.243 119 D C -2.070 174.205 176.300 -0.041 0.000 1.054 119 D CA -2.043 51.936 54.000 -0.036 0.000 0.838 119 D CB 1.952 42.734 40.800 -0.030 0.000 1.162 119 D HN 0.183 nan 8.370 nan 0.000 0.472 120 P HA -0.224 nan 4.420 nan 0.000 0.218 120 P C 1.074 178.351 177.300 -0.039 0.000 1.165 120 P CA 1.354 64.430 63.100 -0.040 0.000 0.922 120 P CB 0.229 31.912 31.700 -0.029 0.000 0.794 121 N N -0.867 117.816 118.700 -0.029 0.000 2.132 121 N HA -0.223 4.518 4.740 0.000 0.000 0.191 121 N C 1.656 177.151 175.510 -0.026 0.000 1.015 121 N CA 1.120 54.156 53.050 -0.024 0.000 0.864 121 N CB -0.702 37.774 38.487 -0.019 0.000 1.006 121 N HN 0.182 nan 8.380 nan 0.000 0.430 122 R N 0.317 120.799 120.500 -0.031 0.000 2.395 122 R HA 0.009 4.349 4.340 0.000 0.000 0.203 122 R C -0.130 176.150 176.300 -0.032 0.000 1.076 122 R CA 0.417 56.498 56.100 -0.032 0.000 1.059 122 R CB -0.157 30.118 30.300 -0.042 0.000 0.860 122 R HN 0.173 nan 8.270 nan 0.000 0.476 123 c N 0.361 118.938 118.600 -0.038 0.000 3.114 123 c HA 0.410 4.981 4.570 0.000 0.000 0.215 123 c C -0.414 173.653 174.090 -0.037 0.000 1.759 123 c CA -0.876 55.425 56.329 -0.047 0.000 1.455 123 c CB -0.371 42.084 42.510 -0.092 0.000 2.528 123 c HN 0.290 nan 8.230 nan 0.000 0.511 124 K N 0.000 120.391 120.400 -0.016 0.000 2.780 124 K HA 0.000 4.320 4.320 0.000 0.000 0.191 124 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 124 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543