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 1hfz_1_B DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIV cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc E 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.643 176.600 0.071 0.000 1.382 1 E CA 0.000 56.435 56.400 0.059 0.000 0.976 1 E CB 0.000 29.733 29.700 0.054 0.000 0.812 2 Q N 1.907 121.755 119.800 0.080 0.000 2.221 2 Q HA 0.589 4.930 4.340 0.002 0.000 0.242 2 Q C -0.493 175.567 176.000 0.100 0.000 0.940 2 Q CA -0.462 55.408 55.803 0.112 0.000 0.896 2 Q CB 1.638 30.455 28.738 0.131 0.000 1.226 2 Q HN 0.390 nan 8.270 nan 0.000 0.463 3 L N 0.211 121.510 121.223 0.127 0.000 2.319 3 L HA 0.505 4.846 4.340 0.002 0.000 0.267 3 L C 0.073 176.983 176.870 0.067 0.000 1.011 3 L CA -0.730 54.137 54.840 0.046 0.000 0.818 3 L CB 2.198 44.231 42.059 -0.044 0.000 1.316 3 L HN 0.729 nan 8.230 nan 0.000 0.432 4 T N -3.005 111.548 114.554 -0.002 0.000 2.918 4 T HA 0.223 4.574 4.350 0.002 0.000 0.283 4 T C 0.816 175.442 174.700 -0.123 0.000 1.001 4 T CA -0.746 61.370 62.100 0.027 0.000 1.041 4 T CB 1.707 70.588 68.868 0.022 0.000 1.028 4 T HN 0.628 nan 8.240 nan 0.000 0.511 5 K N -0.153 120.240 120.400 -0.012 0.000 2.034 5 K HA -0.175 4.146 4.320 0.002 0.000 0.214 5 K C 2.139 178.731 176.600 -0.013 0.000 1.051 5 K CA 1.916 58.178 56.287 -0.042 0.000 0.931 5 K CB -0.644 31.988 32.500 0.219 0.000 0.715 5 K HN 0.747 nan 8.250 nan 0.000 0.446 6 c N 1.228 119.839 118.600 0.019 0.000 2.411 6 c HA -0.064 4.507 4.570 0.002 0.000 0.279 6 c C 2.319 176.435 174.090 0.043 0.000 1.288 6 c CA 0.844 57.195 56.329 0.036 0.000 1.764 6 c CB -0.800 41.696 42.510 -0.023 0.000 1.974 6 c HN 0.573 nan 8.230 nan 0.000 0.498 7 E N 0.146 120.330 120.200 -0.027 0.000 2.077 7 E HA -0.166 4.185 4.350 0.002 0.000 0.193 7 E C 2.099 178.655 176.600 -0.073 0.000 0.989 7 E CA 1.366 57.740 56.400 -0.043 0.000 0.800 7 E CB -0.114 29.550 29.700 -0.060 0.000 0.746 7 E HN 0.519 nan 8.360 nan 0.000 0.452 8 V N 0.768 120.573 119.914 -0.181 0.000 2.515 8 V HA -0.215 3.907 4.120 0.002 0.000 0.250 8 V C 1.943 177.963 176.094 -0.123 0.000 1.058 8 V CA 1.357 63.508 62.300 -0.248 0.000 1.064 8 V CB -0.519 30.967 31.823 -0.563 0.000 0.675 8 V HN 0.184 nan 8.190 nan 0.000 0.461 9 F N 0.916 120.792 119.950 -0.124 0.000 2.161 9 F HA -0.153 4.375 4.527 0.002 0.000 0.300 9 F C 2.539 178.312 175.800 -0.045 0.000 1.089 9 F CA 1.686 59.657 58.000 -0.048 0.000 1.282 9 F CB -0.103 38.888 39.000 -0.015 0.000 1.010 9 F HN 0.024 nan 8.300 nan 0.000 0.485 10 R N -0.311 120.266 120.500 0.128 0.000 2.051 10 R HA -0.097 4.244 4.340 0.002 0.000 0.225 10 R C 2.118 178.413 176.300 -0.009 0.000 1.155 10 R CA 1.215 57.353 56.100 0.063 0.000 0.945 10 R CB -0.673 29.651 30.300 0.040 0.000 0.840 10 R HN 0.112 nan 8.270 nan 0.000 0.432 11 E N 1.031 121.208 120.200 -0.038 0.000 2.108 11 E HA -0.210 4.141 4.350 0.002 0.000 0.203 11 E C 1.673 178.218 176.600 -0.091 0.000 1.022 11 E CA 1.296 57.660 56.400 -0.061 0.000 0.823 11 E CB -0.182 29.475 29.700 -0.072 0.000 0.744 11 E HN 0.122 nan 8.360 nan 0.000 0.456 12 L N 1.166 122.308 121.223 -0.136 0.000 2.675 12 L HA 0.003 4.344 4.340 0.002 0.000 0.239 12 L C 2.030 178.788 176.870 -0.187 0.000 1.151 12 L CA 0.624 55.346 54.840 -0.196 0.000 0.905 12 L CB -0.474 41.419 42.059 -0.276 0.000 1.057 12 L HN 0.020 nan 8.230 nan 0.000 0.435 13 K N -0.106 120.225 120.400 -0.116 0.000 2.127 13 K HA -0.232 4.090 4.320 0.002 0.000 0.208 13 K C 1.178 177.729 176.600 -0.083 0.000 1.047 13 K CA 1.704 57.946 56.287 -0.076 0.000 0.927 13 K CB 0.084 32.566 32.500 -0.030 0.000 0.716 13 K HN 0.310 nan 8.250 nan 0.000 0.450 14 D N 0.433 120.765 120.400 -0.114 0.000 2.378 14 D HA -0.086 4.556 4.640 0.002 0.000 0.222 14 D C 1.535 177.748 176.300 -0.146 0.000 0.980 14 D CA 0.692 54.619 54.000 -0.122 0.000 0.907 14 D CB 0.207 40.917 40.800 -0.150 0.000 0.899 14 D HN 0.334 nan 8.370 nan 0.000 0.527 15 L N 0.436 121.550 121.223 -0.181 0.000 2.463 15 L HA 0.031 4.373 4.340 0.002 0.000 0.219 15 L C 0.826 177.726 176.870 0.050 0.000 1.088 15 L CA -0.059 54.681 54.840 -0.167 0.000 0.849 15 L CB 0.004 41.737 42.059 -0.542 0.000 1.012 15 L HN -0.078 nan 8.230 nan 0.000 0.468 16 K N 1.002 121.418 120.400 0.026 0.000 2.405 16 K HA 0.163 4.484 4.320 0.002 0.000 0.276 16 K C 0.933 177.602 176.600 0.114 0.000 1.099 16 K CA 0.754 57.093 56.287 0.086 0.000 1.120 16 K CB -0.049 32.477 32.500 0.043 0.000 0.877 16 K HN 0.204 nan 8.250 nan 0.000 0.472 17 G N 2.546 111.432 108.800 0.143 0.000 2.258 17 G HA2 -0.337 3.624 3.960 0.002 0.000 0.233 17 G HA3 -0.337 3.624 3.960 0.002 0.000 0.233 17 G C -0.320 174.651 174.900 0.118 0.000 1.006 17 G CA 0.028 45.191 45.100 0.106 0.000 0.620 17 G HN 0.740 nan 8.290 nan 0.000 0.511 18 Y N 2.220 122.559 120.300 0.065 0.000 2.713 18 Y HA 0.340 4.892 4.550 0.003 0.000 0.341 18 Y C 1.562 177.509 175.900 0.078 0.000 1.167 18 Y CA 1.548 59.681 58.100 0.054 0.000 1.503 18 Y CB 0.241 38.718 38.460 0.027 0.000 1.199 18 Y HN 1.438 nan 8.280 nan 0.000 0.525 19 G N 3.195 111.756 108.800 -0.399 0.000 2.157 19 G HA2 -0.130 3.832 3.960 0.002 0.000 0.248 19 G HA3 -0.130 3.832 3.960 0.002 0.000 0.248 19 G C 1.061 175.886 174.900 -0.125 0.000 0.979 19 G CA 0.583 45.525 45.100 -0.264 0.000 0.650 19 G HN 1.962 nan 8.290 nan 0.000 0.529 20 G N -2.016 106.736 108.800 -0.079 0.000 2.284 20 G HA2 -0.008 3.954 3.960 0.002 0.000 0.247 20 G HA3 -0.008 3.954 3.960 0.002 0.000 0.247 20 G C 1.238 176.125 174.900 -0.023 0.000 1.012 20 G CA 1.355 46.429 45.100 -0.042 0.000 0.618 20 G HN 2.180 nan 8.290 nan 0.000 0.521 21 V N 2.912 122.800 119.914 -0.043 0.000 2.572 21 V HA 0.592 4.713 4.120 0.002 0.000 0.291 21 V C 1.033 177.143 176.094 0.027 0.000 1.039 21 V CA 0.715 62.960 62.300 -0.091 0.000 1.055 21 V CB 1.129 32.741 31.823 -0.352 0.000 0.969 21 V HN 1.362 nan 8.190 nan 0.000 0.482 22 S N 6.199 121.913 115.700 0.022 0.000 2.671 22 S HA 0.365 4.837 4.470 0.002 0.000 0.272 22 S C 0.976 175.645 174.600 0.116 0.000 1.174 22 S CA -0.416 57.832 58.200 0.079 0.000 1.004 22 S CB 1.067 64.307 63.200 0.067 0.000 1.077 22 S HN 0.721 nan 8.310 nan 0.000 0.553 23 L N 0.685 121.946 121.223 0.062 0.000 2.072 23 L HA 0.073 4.414 4.340 0.002 0.000 0.205 23 L C -0.828 175.964 176.870 -0.131 0.000 1.079 23 L CA 0.888 55.672 54.840 -0.094 0.000 0.752 23 L CB -1.207 40.651 42.059 -0.334 0.000 0.906 23 L HN 0.526 nan 8.230 nan 0.000 0.436 24 P HA -0.138 nan 4.420 nan 0.000 0.221 24 P C 1.100 178.418 177.300 0.029 0.000 1.150 24 P CA 1.110 64.308 63.100 0.164 0.000 0.800 24 P CB 0.095 31.962 31.700 0.279 0.000 0.787 25 E N -1.654 118.537 120.200 -0.015 0.000 2.072 25 E HA -0.166 4.185 4.350 0.002 0.000 0.191 25 E C 1.869 178.378 176.600 -0.151 0.000 0.985 25 E CA 1.013 57.352 56.400 -0.102 0.000 0.801 25 E CB -0.509 29.151 29.700 -0.066 0.000 0.750 25 E HN 0.360 nan 8.360 nan 0.000 0.452 26 W N 0.573 121.797 121.300 -0.127 0.000 2.388 26 W HA -0.149 4.513 4.660 0.003 0.000 0.294 26 W C 2.243 178.639 176.519 -0.205 0.000 1.212 26 W CA 0.317 57.549 57.345 -0.187 0.000 1.271 26 W CB -0.054 29.285 29.460 -0.202 0.000 1.126 26 W HN -0.094 nan 8.180 nan 0.000 0.535 27 V N -0.738 119.204 119.914 0.047 0.000 2.427 27 V HA -0.321 3.800 4.120 0.002 0.000 0.248 27 V C 2.078 178.104 176.094 -0.113 0.000 1.051 27 V CA 1.696 64.039 62.300 0.072 0.000 1.048 27 V CB -0.810 31.101 31.823 0.147 0.000 0.666 27 V HN 0.433 nan 8.190 nan 0.000 0.456 28 c N -0.279 117.963 118.600 -0.597 0.000 2.476 28 c HA -0.140 4.431 4.570 0.002 0.000 0.278 28 c C 3.014 176.821 174.090 -0.472 0.000 1.274 28 c CA 1.767 57.284 56.329 -1.354 0.000 1.713 28 c CB -1.017 40.660 42.510 -1.389 0.000 2.039 28 c HN 0.604 nan 8.230 nan 0.000 0.484 29 T N 1.039 115.463 114.554 -0.217 0.000 2.635 29 T HA -0.213 4.138 4.350 0.002 0.000 0.267 29 T C 1.809 176.520 174.700 0.019 0.000 1.040 29 T CA 2.845 64.920 62.100 -0.042 0.000 1.156 29 T CB -0.835 67.976 68.868 -0.094 0.000 0.863 29 T HN 0.873 nan 8.240 nan 0.000 0.430 30 T N 0.242 114.808 114.554 0.020 0.000 2.915 30 T HA -0.035 4.316 4.350 0.002 0.000 0.269 30 T C 1.705 176.348 174.700 -0.096 0.000 1.071 30 T CA 0.668 62.768 62.100 -0.000 0.000 1.132 30 T CB -0.642 68.197 68.868 -0.048 0.000 0.878 30 T HN 0.313 nan 8.240 nan 0.000 0.479 31 F N 2.636 122.371 119.950 -0.359 0.000 2.075 31 F HA -0.079 4.449 4.527 0.002 0.000 0.297 31 F C 2.472 178.017 175.800 -0.426 0.000 1.113 31 F CA 1.293 58.858 58.000 -0.725 0.000 1.218 31 F CB -0.644 37.923 39.000 -0.721 0.000 0.984 31 F HN 0.189 nan 8.300 nan 0.000 0.472 32 H N -0.783 118.074 119.070 -0.354 0.000 2.491 32 H HA -0.055 4.503 4.556 0.002 0.000 0.290 32 H C 2.113 177.309 175.328 -0.221 0.000 1.050 32 H CA 1.628 57.487 56.048 -0.314 0.000 1.309 32 H CB -0.582 29.127 29.762 -0.089 0.000 1.392 32 H HN 0.311 nan 8.280 nan 0.000 0.554 33 T N -0.216 114.317 114.554 -0.034 0.000 2.781 33 T HA -0.072 4.280 4.350 0.002 0.000 0.252 33 T C 2.134 176.818 174.700 -0.026 0.000 1.039 33 T CA 1.782 63.914 62.100 0.054 0.000 1.147 33 T CB 0.034 69.033 68.868 0.218 0.000 0.865 33 T HN 0.486 nan 8.240 nan 0.000 0.423 34 S N -0.925 114.717 115.700 -0.096 0.000 2.628 34 S HA 0.458 4.930 4.470 0.002 0.000 0.246 34 S C 1.632 176.130 174.600 -0.171 0.000 1.062 34 S CA 0.609 58.758 58.200 -0.085 0.000 1.028 34 S CB 0.623 63.819 63.200 -0.006 0.000 0.985 34 S HN 0.713 nan 8.310 nan 0.000 0.551 35 G N 0.888 109.467 108.800 -0.368 0.000 2.143 35 G HA2 -0.290 3.672 3.960 0.002 0.000 0.249 35 G HA3 -0.290 3.672 3.960 0.002 0.000 0.249 35 G C 0.356 175.181 174.900 -0.124 0.000 0.981 35 G CA 0.122 44.973 45.100 -0.415 0.000 0.665 35 G HN 0.714 nan 8.290 nan 0.000 0.528 36 Y N -1.755 118.560 120.300 0.024 0.000 4.929 36 Y HA -0.169 4.382 4.550 0.002 0.000 0.252 36 Y C 0.836 176.742 175.900 0.011 0.000 0.950 36 Y CA 0.456 58.570 58.100 0.023 0.000 1.935 36 Y CB -2.100 36.416 38.460 0.093 0.000 1.440 36 Y HN 0.598 nan 8.280 nan 0.000 0.567 37 D N 1.260 121.738 120.400 0.129 0.000 2.352 37 D HA 0.248 4.890 4.640 0.002 0.000 0.245 37 D C 1.280 177.631 176.300 0.085 0.000 1.224 37 D CA 0.813 54.869 54.000 0.094 0.000 0.879 37 D CB 0.894 41.730 40.800 0.061 0.000 1.057 37 D HN 0.331 nan 8.370 nan 0.000 0.491 38 T N 0.856 115.463 114.554 0.088 0.000 3.098 38 T HA -0.137 4.214 4.350 0.002 0.000 0.266 38 T C 1.040 175.814 174.700 0.123 0.000 1.145 38 T CA 0.936 63.096 62.100 0.100 0.000 1.092 38 T CB -0.051 68.871 68.868 0.089 0.000 0.908 38 T HN 0.478 nan 8.240 nan 0.000 0.526 39 Q N 0.455 120.317 119.800 0.103 0.000 2.172 39 Q HA 0.506 4.847 4.340 0.002 0.000 0.217 39 Q C 0.329 176.381 176.000 0.087 0.000 0.832 39 Q CA -0.439 55.428 55.803 0.107 0.000 1.010 39 Q CB 0.821 29.609 28.738 0.083 0.000 1.133 39 Q HN 0.636 nan 8.270 nan 0.000 0.489 40 A N 1.605 124.474 122.820 0.081 0.000 2.548 40 A HA 0.181 4.502 4.320 0.002 0.000 0.247 40 A C -0.101 177.496 177.584 0.021 0.000 1.067 40 A CA 0.460 52.526 52.037 0.048 0.000 0.757 40 A CB 0.115 19.142 19.000 0.045 0.000 0.996 40 A HN 0.251 nan 8.150 nan 0.000 0.504 41 I N 3.563 124.111 120.570 -0.036 0.000 2.466 41 I HA 0.382 4.553 4.170 0.002 0.000 0.289 41 I C -0.739 175.313 176.117 -0.108 0.000 1.026 41 I CA -0.372 60.843 61.300 -0.140 0.000 1.078 41 I CB 1.718 39.631 38.000 -0.145 0.000 1.249 41 I HN 0.304 nan 8.210 nan 0.000 0.429 42 V N 6.398 126.236 119.914 -0.127 0.000 2.488 42 V HA 0.314 4.435 4.120 0.002 0.000 0.293 42 V C -0.314 175.735 176.094 -0.075 0.000 1.027 42 V CA -0.749 61.508 62.300 -0.072 0.000 0.862 42 V CB 1.899 33.700 31.823 -0.037 0.000 1.008 42 V HN 0.624 nan 8.190 nan 0.000 0.428 43 Q N 4.146 123.912 119.800 -0.058 0.000 2.390 43 Q HA 0.293 4.634 4.340 0.002 0.000 0.249 43 Q C 0.426 176.414 176.000 -0.019 0.000 0.996 43 Q CA -0.402 55.380 55.803 -0.036 0.000 0.899 43 Q CB 1.449 30.171 28.738 -0.028 0.000 1.216 43 Q HN 0.844 nan 8.270 nan 0.000 0.465 44 N N 2.901 121.594 118.700 -0.012 0.000 2.511 44 N HA -0.100 4.642 4.740 0.002 0.000 0.190 44 N C 0.534 176.040 175.510 -0.007 0.000 1.037 44 N CA 0.758 53.801 53.050 -0.012 0.000 0.895 44 N CB 0.193 38.669 38.487 -0.017 0.000 1.149 44 N HN 0.590 nan 8.380 nan 0.000 0.437 45 N N -0.183 118.516 118.700 -0.000 0.000 3.153 45 N HA -0.019 4.723 4.740 0.002 0.000 0.177 45 N C -0.651 174.865 175.510 0.010 0.000 1.389 45 N CA 0.434 53.485 53.050 0.001 0.000 1.117 45 N CB 0.339 38.824 38.487 -0.004 0.000 1.201 45 N HN 0.118 nan 8.380 nan 0.000 0.503 46 D N 0.677 121.087 120.400 0.017 0.000 2.535 46 D HA 0.118 4.759 4.640 0.002 0.000 0.229 46 D C -0.625 175.705 176.300 0.050 0.000 1.238 46 D CA -0.190 53.828 54.000 0.030 0.000 0.824 46 D CB 0.299 41.112 40.800 0.021 0.000 1.045 46 D HN 0.260 nan 8.370 nan 0.000 0.500 47 S N -1.057 114.672 115.700 0.050 0.000 2.569 47 S HA 0.683 5.154 4.470 0.002 0.000 0.280 47 S C -0.537 174.105 174.600 0.070 0.000 1.111 47 S CA -0.518 57.730 58.200 0.081 0.000 0.887 47 S CB 2.177 65.429 63.200 0.086 0.000 1.095 47 S HN -0.055 nan 8.310 nan 0.000 0.476 48 T N 1.811 116.430 114.554 0.108 0.000 2.856 48 T HA 0.585 4.936 4.350 0.002 0.000 0.283 48 T C -1.022 173.716 174.700 0.063 0.000 1.008 48 T CA -0.430 61.679 62.100 0.014 0.000 0.997 48 T CB 1.496 70.339 68.868 -0.042 0.000 0.992 48 T HN 0.706 nan 8.240 nan 0.000 0.454 49 E N 1.187 121.361 120.200 -0.043 0.000 2.166 49 E HA 0.480 4.831 4.350 0.002 0.000 0.275 49 E C -1.460 175.120 176.600 -0.033 0.000 0.941 49 E CA -0.445 56.010 56.400 0.091 0.000 0.784 49 E CB 0.969 30.717 29.700 0.081 0.000 1.115 49 E HN 0.498 nan 8.360 nan 0.000 0.399 50 Y N 2.028 122.465 120.300 0.230 0.000 2.341 50 Y HA 0.555 5.105 4.550 0.001 0.000 0.338 50 Y C 1.013 177.071 175.900 0.264 0.000 0.965 50 Y CA 0.187 58.441 58.100 0.257 0.000 1.108 50 Y CB 1.946 40.626 38.460 0.367 0.000 1.180 50 Y HN 0.757 nan 8.280 nan 0.000 0.458 51 G N 1.559 110.570 108.800 0.352 0.000 2.562 51 G HA2 -0.343 3.619 3.960 0.002 0.000 0.250 51 G HA3 -0.343 3.619 3.960 0.002 0.000 0.250 51 G C 0.420 175.433 174.900 0.188 0.000 1.269 51 G CA 0.214 45.481 45.100 0.279 0.000 0.919 51 G HN 0.753 nan 8.290 nan 0.000 0.574 52 L N -0.746 120.565 121.223 0.145 0.000 2.056 52 L HA 0.337 4.679 4.340 0.002 0.000 0.207 52 L C 2.434 179.258 176.870 -0.077 0.000 1.078 52 L CA 2.594 57.417 54.840 -0.028 0.000 0.749 52 L CB -0.377 41.560 42.059 -0.203 0.000 0.901 52 L HN 0.492 nan 8.230 nan 0.000 0.433 53 F N -0.764 119.261 119.950 0.124 0.000 2.765 53 F HA 0.193 4.721 4.527 0.002 0.000 0.302 53 F C 0.735 176.800 175.800 0.442 0.000 1.111 53 F CA -0.375 57.806 58.000 0.301 0.000 1.359 53 F CB -0.199 38.911 39.000 0.185 0.000 1.097 53 F HN 0.006 nan 8.300 nan 0.000 0.577 54 Q N 1.417 121.465 119.800 0.414 0.000 2.443 54 Q HA -0.203 4.138 4.340 0.002 0.000 0.337 54 Q C -0.242 175.989 176.000 0.384 0.000 1.401 54 Q CA 0.539 56.547 55.803 0.341 0.000 0.943 54 Q CB -1.714 27.179 28.738 0.257 0.000 1.177 54 Q HN 0.374 nan 8.270 nan 0.000 0.394 55 I N 1.687 122.456 120.570 0.331 0.000 2.588 55 I HA -0.019 4.152 4.170 0.002 0.000 0.283 55 I C 1.193 177.595 176.117 0.475 0.000 1.119 55 I CA 0.011 61.462 61.300 0.251 0.000 1.419 55 I CB 0.493 38.458 38.000 -0.059 0.000 1.394 55 I HN 0.316 nan 8.210 nan 0.000 0.562 56 N N 4.668 123.710 118.700 0.569 0.000 2.508 56 N HA 0.076 4.817 4.740 0.002 0.000 0.285 56 N C 0.396 176.182 175.510 0.461 0.000 1.144 56 N CA -0.703 52.645 53.050 0.496 0.000 0.978 56 N CB 0.514 39.232 38.487 0.386 0.000 1.180 56 N HN 0.530 nan 8.380 nan 0.000 0.484 57 N N 0.666 119.592 118.700 0.375 0.000 2.370 57 N HA -0.011 4.730 4.740 0.002 0.000 0.198 57 N C 0.189 175.795 175.510 0.159 0.000 1.156 57 N CA 0.317 53.528 53.050 0.270 0.000 0.839 57 N CB 0.148 38.822 38.487 0.312 0.000 0.989 57 N HN 0.441 nan 8.380 nan 0.000 0.468 58 K N 0.257 120.736 120.400 0.132 0.000 2.168 58 K HA 0.248 4.570 4.320 0.002 0.000 0.201 58 K C 1.354 177.924 176.600 -0.050 0.000 1.049 58 K CA 0.472 56.789 56.287 0.050 0.000 0.974 58 K CB 0.288 32.814 32.500 0.043 0.000 0.792 58 K HN 0.172 nan 8.250 nan 0.000 0.463 59 I N -1.900 118.573 120.570 -0.162 0.000 3.565 59 I HA 0.000 4.172 4.170 0.002 0.000 0.287 59 I C 1.724 177.521 176.117 -0.534 0.000 1.193 59 I CA 0.550 61.555 61.300 -0.491 0.000 1.402 59 I CB -0.809 36.633 38.000 -0.930 0.000 1.284 59 I HN 0.092 nan 8.210 nan 0.000 0.454 60 W N 1.740 123.089 121.300 0.082 0.000 2.574 60 W HA 0.072 4.733 4.660 0.002 0.000 0.282 60 W C 1.212 177.788 176.519 0.095 0.000 1.197 60 W CA 0.095 57.486 57.345 0.077 0.000 1.376 60 W CB -0.379 29.117 29.460 0.060 0.000 1.091 60 W HN 0.140 nan 8.180 nan 0.000 0.569 61 c N -0.362 118.414 118.600 0.293 0.000 2.802 61 c HA 0.658 5.230 4.570 0.002 0.000 0.307 61 c C -0.129 173.976 174.090 0.026 0.000 1.222 61 c CA -1.869 54.542 56.329 0.138 0.000 1.580 61 c CB 1.193 43.768 42.510 0.108 0.000 2.119 61 c HN 0.148 nan 8.230 nan 0.000 0.479 62 K N 1.192 121.566 120.400 -0.044 0.000 2.237 62 K HA 0.429 4.751 4.320 0.002 0.000 0.270 62 K C -0.596 175.949 176.600 -0.092 0.000 1.015 62 K CA 0.250 56.504 56.287 -0.056 0.000 0.949 62 K CB 0.568 33.031 32.500 -0.062 0.000 0.976 62 K HN 0.869 nan 8.250 nan 0.000 0.472 63 D N -0.281 120.092 120.400 -0.045 0.000 2.553 63 D HA 0.085 4.726 4.640 0.002 0.000 0.249 63 D C 0.354 176.642 176.300 -0.021 0.000 1.062 63 D CA -0.382 53.605 54.000 -0.022 0.000 1.085 63 D CB 1.338 42.175 40.800 0.061 0.000 1.350 63 D HN 0.642 nan 8.370 nan 0.000 0.575 64 D N -0.850 119.553 120.400 0.004 0.000 2.262 64 D HA -0.135 4.506 4.640 0.002 0.000 0.212 64 D C 0.814 177.114 176.300 0.000 0.000 0.964 64 D CA 0.548 54.546 54.000 -0.004 0.000 0.875 64 D CB 0.017 40.822 40.800 0.009 0.000 0.996 64 D HN 0.511 nan 8.370 nan 0.000 0.497 65 Q N 0.152 119.969 119.800 0.027 0.000 2.280 65 Q HA 0.188 4.529 4.340 0.002 0.000 0.202 65 Q C 0.134 176.151 176.000 0.028 0.000 0.903 65 Q CA -0.109 55.711 55.803 0.030 0.000 0.948 65 Q CB -0.024 28.745 28.738 0.051 0.000 1.058 65 Q HN 0.077 nan 8.270 nan 0.000 0.493 66 N N 0.638 119.342 118.700 0.007 0.000 2.621 66 N HA 0.163 4.904 4.740 0.002 0.000 0.271 66 N C -2.579 172.874 175.510 -0.095 0.000 1.181 66 N CA -1.338 51.709 53.050 -0.005 0.000 0.805 66 N CB 1.671 40.202 38.487 0.072 0.000 1.351 66 N HN -0.124 nan 8.380 nan 0.000 0.539 67 P HA 0.032 nan 4.420 nan 0.000 0.233 67 P C 0.464 177.560 177.300 -0.339 0.000 1.167 67 P CA 0.769 63.663 63.100 -0.343 0.000 0.770 67 P CB 0.093 31.512 31.700 -0.468 0.000 0.837 68 H N -1.687 117.381 119.070 -0.003 0.000 2.539 68 H HA 0.187 4.745 4.556 0.002 0.000 0.269 68 H C 0.682 175.999 175.328 -0.019 0.000 0.980 68 H CA 0.069 56.110 56.048 -0.011 0.000 1.152 68 H CB -0.123 29.634 29.762 -0.008 0.000 1.407 68 H HN 0.094 nan 8.280 nan 0.000 0.564 69 S N 1.070 116.799 115.700 0.049 0.000 2.562 69 S HA 0.024 4.496 4.470 0.002 0.000 0.281 69 S C 1.267 175.859 174.600 -0.013 0.000 1.333 69 S CA -0.353 57.859 58.200 0.020 0.000 1.052 69 S CB 0.754 63.964 63.200 0.017 0.000 0.884 69 S HN 0.324 nan 8.310 nan 0.000 0.506 70 S N 3.435 119.102 115.700 -0.055 0.000 2.481 70 S HA -0.019 4.453 4.470 0.002 0.000 0.231 70 S C 0.850 175.411 174.600 -0.065 0.000 0.996 70 S CA 0.476 58.629 58.200 -0.077 0.000 0.942 70 S CB -0.696 62.417 63.200 -0.146 0.000 0.768 70 S HN 0.947 nan 8.310 nan 0.000 0.520 71 N N 1.073 119.745 118.700 -0.047 0.000 2.669 71 N HA -0.180 4.561 4.740 0.002 0.000 0.266 71 N C 0.283 175.805 175.510 0.019 0.000 1.024 71 N CA 0.185 53.237 53.050 0.004 0.000 0.766 71 N CB -1.721 36.766 38.487 -0.001 0.000 0.898 71 N HN 0.520 nan 8.380 nan 0.000 0.548 72 I N -0.877 119.705 120.570 0.019 0.000 2.439 72 I HA -0.232 3.940 4.170 0.002 0.000 0.251 72 I C 2.027 178.244 176.117 0.166 0.000 1.139 72 I CA 0.864 62.206 61.300 0.070 0.000 1.438 72 I CB -0.180 37.834 38.000 0.023 0.000 1.085 72 I HN 0.442 nan 8.210 nan 0.000 0.427 73 c N 0.766 119.509 118.600 0.238 0.000 2.522 73 c HA 0.060 4.631 4.570 0.002 0.000 0.271 73 c C 1.376 175.535 174.090 0.114 0.000 1.425 73 c CA -0.114 56.338 56.329 0.204 0.000 1.751 73 c CB -1.894 40.786 42.510 0.284 0.000 1.775 73 c HN 0.586 nan 8.230 nan 0.000 0.557 74 N N 0.500 119.245 118.700 0.076 0.000 2.740 74 N HA -0.185 4.556 4.740 0.002 0.000 0.248 74 N C -0.556 174.954 175.510 -0.000 0.000 1.062 74 N CA 0.990 54.056 53.050 0.027 0.000 0.704 74 N CB -0.884 37.616 38.487 0.023 0.000 0.968 74 N HN 0.652 nan 8.380 nan 0.000 0.547 75 I N -0.973 119.589 120.570 -0.015 0.000 3.102 75 I HA 0.267 4.438 4.170 0.002 0.000 0.310 75 I C -0.157 175.846 176.117 -0.191 0.000 1.246 75 I CA -0.641 60.599 61.300 -0.099 0.000 0.979 75 I CB 2.099 40.047 38.000 -0.086 0.000 1.267 75 I HN 0.002 nan 8.210 nan 0.000 0.451 76 S N 2.384 117.921 115.700 -0.272 0.000 2.584 76 S HA 0.175 4.646 4.470 0.002 0.000 0.273 76 S C 0.883 175.138 174.600 -0.575 0.000 1.311 76 S CA -0.585 57.426 58.200 -0.316 0.000 1.034 76 S CB 0.953 64.009 63.200 -0.239 0.000 0.939 76 S HN 0.755 nan 8.310 nan 0.000 0.513 77 c N 2.810 121.055 118.600 -0.591 0.000 2.448 77 c HA 0.010 4.581 4.570 0.002 0.000 0.280 77 c C 2.087 175.694 174.090 -0.805 0.000 1.398 77 c CA 0.690 56.459 56.329 -0.932 0.000 1.774 77 c CB -1.805 39.828 42.510 -1.462 0.000 1.888 77 c HN 1.032 nan 8.230 nan 0.000 0.519 78 D N 0.980 121.098 120.400 -0.471 0.000 2.218 78 D HA -0.155 4.487 4.640 0.002 0.000 0.204 78 D C 1.788 177.986 176.300 -0.170 0.000 0.976 78 D CA 1.034 54.917 54.000 -0.195 0.000 0.853 78 D CB -0.382 40.352 40.800 -0.110 0.000 0.939 78 D HN 0.169 nan 8.370 nan 0.000 0.481 79 K N -0.403 119.786 120.400 -0.352 0.000 2.515 79 K HA -0.034 4.287 4.320 0.002 0.000 0.196 79 K C 0.313 176.877 176.600 -0.060 0.000 1.038 79 K CA 0.327 56.455 56.287 -0.265 0.000 0.967 79 K CB -0.207 32.048 32.500 -0.407 0.000 0.780 79 K HN 0.339 nan 8.250 nan 0.000 0.483 80 F N -0.350 119.617 119.950 0.029 0.000 2.647 80 F HA 0.229 4.758 4.527 0.003 0.000 0.300 80 F C 1.200 177.092 175.800 0.152 0.000 1.106 80 F CA -0.309 57.752 58.000 0.102 0.000 1.313 80 F CB -0.147 38.936 39.000 0.138 0.000 1.007 80 F HN -0.168 nan 8.300 nan 0.000 0.536 81 L N -0.325 121.051 121.223 0.256 0.000 3.016 81 L HA 0.207 4.548 4.340 0.002 0.000 0.267 81 L C -0.209 176.744 176.870 0.139 0.000 1.182 81 L CA -0.266 54.700 54.840 0.210 0.000 0.997 81 L CB 0.067 42.249 42.059 0.205 0.000 1.354 81 L HN -0.061 nan 8.230 nan 0.000 0.569 82 D N -1.950 118.524 120.400 0.124 0.000 2.385 82 D HA 0.052 4.694 4.640 0.002 0.000 0.254 82 D C 0.873 177.223 176.300 0.083 0.000 1.053 82 D CA -0.586 53.465 54.000 0.085 0.000 0.992 82 D CB 0.662 41.498 40.800 0.059 0.000 1.145 82 D HN 0.030 nan 8.370 nan 0.000 0.523 83 D N -0.713 119.723 120.400 0.059 0.000 2.228 83 D HA -0.232 4.410 4.640 0.002 0.000 0.203 83 D C -0.066 176.261 176.300 0.045 0.000 0.988 83 D CA 0.675 54.704 54.000 0.048 0.000 0.864 83 D CB -0.263 40.557 40.800 0.034 0.000 0.928 83 D HN 0.423 nan 8.370 nan 0.000 0.469 84 D N 0.110 120.539 120.400 0.048 0.000 2.308 84 D HA 0.160 4.801 4.640 0.002 0.000 0.251 84 D C 0.435 176.775 176.300 0.066 0.000 1.127 84 D CA -0.390 53.636 54.000 0.042 0.000 0.876 84 D CB 1.051 41.870 40.800 0.032 0.000 1.176 84 D HN 0.067 nan 8.370 nan 0.000 0.446 85 L N 3.242 124.495 121.223 0.049 0.000 3.110 85 L HA 0.135 4.476 4.340 0.002 0.000 0.266 85 L C 1.571 178.445 176.870 0.007 0.000 1.257 85 L CA -0.151 54.728 54.840 0.064 0.000 1.038 85 L CB 0.333 42.436 42.059 0.074 0.000 1.395 85 L HN 0.354 nan 8.230 nan 0.000 0.566 86 T N -0.683 113.870 114.554 -0.001 0.000 2.809 86 T HA -0.120 4.232 4.350 0.002 0.000 0.260 86 T C 1.406 176.079 174.700 -0.046 0.000 1.039 86 T CA 1.697 63.774 62.100 -0.039 0.000 1.141 86 T CB -0.113 68.737 68.868 -0.029 0.000 0.869 86 T HN 0.475 nan 8.240 nan 0.000 0.437 87 D N 1.718 122.128 120.400 0.017 0.000 2.269 87 D HA -0.076 4.565 4.640 0.002 0.000 0.208 87 D C 1.252 177.586 176.300 0.057 0.000 0.963 87 D CA 0.657 54.690 54.000 0.056 0.000 0.864 87 D CB -0.602 40.265 40.800 0.111 0.000 0.936 87 D HN 0.249 nan 8.370 nan 0.000 0.505 88 D N 0.358 120.762 120.400 0.007 0.000 2.144 88 D HA -0.055 4.586 4.640 0.002 0.000 0.199 88 D C 2.021 177.971 176.300 -0.583 0.000 0.984 88 D CA 0.715 54.542 54.000 -0.288 0.000 0.834 88 D CB -0.133 40.616 40.800 -0.084 0.000 0.955 88 D HN 0.316 nan 8.370 nan 0.000 0.465 89 I N -0.020 120.285 120.570 -0.442 0.000 2.353 89 I HA -0.154 4.017 4.170 0.002 0.000 0.248 89 I C 2.413 178.249 176.117 -0.468 0.000 1.119 89 I CA 0.354 61.314 61.300 -0.566 0.000 1.417 89 I CB -0.114 37.649 38.000 -0.396 0.000 1.078 89 I HN -0.058 nan 8.210 nan 0.000 0.421 90 V N 0.328 120.059 119.914 -0.304 0.000 2.343 90 V HA -0.347 3.775 4.120 0.002 0.000 0.247 90 V C 2.565 178.511 176.094 -0.246 0.000 1.051 90 V CA 2.346 64.501 62.300 -0.242 0.000 1.036 90 V CB -0.112 31.633 31.823 -0.129 0.000 0.654 90 V HN 0.679 nan 8.190 nan 0.000 0.451 91 c N -0.626 117.824 118.600 -0.251 0.000 2.429 91 c HA -0.092 4.479 4.570 0.002 0.000 0.277 91 c C 2.640 176.479 174.090 -0.419 0.000 1.262 91 c CA 1.402 57.578 56.329 -0.256 0.000 1.733 91 c CB -1.049 41.312 42.510 -0.249 0.000 2.010 91 c HN 0.499 nan 8.230 nan 0.000 0.483 92 V N 1.110 120.689 119.914 -0.559 0.000 2.392 92 V HA -0.223 3.898 4.120 0.002 0.000 0.249 92 V C 2.519 178.433 176.094 -0.300 0.000 1.059 92 V CA 2.106 64.090 62.300 -0.527 0.000 1.051 92 V CB -0.616 30.618 31.823 -0.982 0.000 0.658 92 V HN 0.588 nan 8.190 nan 0.000 0.455 93 K N -0.144 120.055 120.400 -0.335 0.000 2.148 93 K HA -0.132 4.190 4.320 0.002 0.000 0.204 93 K C 2.151 178.743 176.600 -0.014 0.000 1.050 93 K CA 1.014 57.169 56.287 -0.220 0.000 0.942 93 K CB -0.156 31.997 32.500 -0.580 0.000 0.724 93 K HN 0.476 nan 8.250 nan 0.000 0.446 94 K N 0.743 121.081 120.400 -0.103 0.000 2.103 94 K HA -0.025 4.296 4.320 0.002 0.000 0.204 94 K C 2.110 178.667 176.600 -0.071 0.000 1.052 94 K CA 0.972 57.248 56.287 -0.019 0.000 0.945 94 K CB -0.077 32.441 32.500 0.031 0.000 0.722 94 K HN 0.118 nan 8.250 nan 0.000 0.443 95 I N 1.353 121.694 120.570 -0.381 0.000 2.252 95 I HA -0.259 3.912 4.170 0.002 0.000 0.245 95 I C 2.200 178.270 176.117 -0.079 0.000 1.102 95 I CA 1.153 62.112 61.300 -0.569 0.000 1.385 95 I CB -0.350 37.038 38.000 -1.021 0.000 1.064 95 I HN 0.076 nan 8.210 nan 0.000 0.414 96 L N 0.426 121.694 121.223 0.075 0.000 2.131 96 L HA -0.222 4.119 4.340 0.002 0.000 0.210 96 L C 2.005 178.945 176.870 0.117 0.000 1.092 96 L CA 1.155 56.098 54.840 0.171 0.000 0.759 96 L CB -0.604 41.627 42.059 0.286 0.000 0.903 96 L HN 0.282 nan 8.230 nan 0.000 0.435 97 D N -0.123 120.354 120.400 0.128 0.000 2.149 97 D HA -0.094 4.548 4.640 0.002 0.000 0.206 97 D C 2.158 178.522 176.300 0.106 0.000 0.967 97 D CA 1.022 55.084 54.000 0.103 0.000 0.848 97 D CB 0.009 40.885 40.800 0.125 0.000 0.998 97 D HN 0.245 nan 8.370 nan 0.000 0.474 98 K N 0.165 120.655 120.400 0.150 0.000 2.167 98 K HA 0.046 4.367 4.320 0.002 0.000 0.203 98 K C 1.723 178.436 176.600 0.188 0.000 1.052 98 K CA 0.569 56.968 56.287 0.187 0.000 0.956 98 K CB 0.737 33.420 32.500 0.305 0.000 0.735 98 K HN 0.013 nan 8.250 nan 0.000 0.451 99 V N -0.820 119.210 119.914 0.194 0.000 3.250 99 V HA 0.223 4.344 4.120 0.002 0.000 0.240 99 V C 0.581 176.751 176.094 0.127 0.000 1.275 99 V CA 0.410 62.820 62.300 0.182 0.000 1.206 99 V CB 0.812 32.797 31.823 0.271 0.000 0.976 99 V HN 0.512 nan 8.190 nan 0.000 0.467 100 G N 0.364 109.233 108.800 0.115 0.000 2.612 100 G HA2 -0.112 3.849 3.960 0.002 0.000 0.686 100 G HA3 -0.112 3.849 3.960 0.002 0.000 0.686 100 G C -0.003 174.990 174.900 0.155 0.000 1.274 100 G CA -0.122 45.037 45.100 0.098 0.000 0.849 100 G HN 0.229 nan 8.290 nan 0.000 0.595 101 I N 0.435 121.059 120.570 0.091 0.000 2.850 101 I HA -0.022 4.149 4.170 0.002 0.000 0.266 101 I C 1.832 178.077 176.117 0.213 0.000 1.257 101 I CA 1.288 62.658 61.300 0.117 0.000 1.465 101 I CB -0.199 37.578 38.000 -0.373 0.000 1.091 101 I HN 0.472 nan 8.210 nan 0.000 0.467 102 N N -0.475 118.305 118.700 0.133 0.000 2.575 102 N HA -0.184 4.557 4.740 0.002 0.000 0.192 102 N C 1.377 176.947 175.510 0.100 0.000 1.200 102 N CA 0.481 53.603 53.050 0.119 0.000 0.897 102 N CB -0.303 38.229 38.487 0.075 0.000 0.990 102 N HN 0.582 nan 8.380 nan 0.000 0.449 103 Y N -0.217 120.031 120.300 -0.087 0.000 2.314 103 Y HA -0.010 4.541 4.550 0.002 0.000 0.293 103 Y C 0.337 175.989 175.900 -0.413 0.000 1.129 103 Y CA 0.600 58.500 58.100 -0.333 0.000 1.201 103 Y CB 0.167 38.215 38.460 -0.686 0.000 0.999 103 Y HN -0.019 nan 8.280 nan 0.000 0.541 104 W N 2.415 123.839 121.300 0.207 0.000 2.308 104 W HA 0.227 4.888 4.660 0.002 0.000 0.311 104 W C 0.368 176.918 176.519 0.051 0.000 1.088 104 W CA -0.726 56.699 57.345 0.133 0.000 1.309 104 W CB 0.996 30.552 29.460 0.160 0.000 1.229 104 W HN 0.091 nan 8.180 nan 0.000 0.427 105 L N 3.220 124.508 121.223 0.108 0.000 2.156 105 L HA -0.144 4.197 4.340 0.002 0.000 0.208 105 L C 2.443 179.355 176.870 0.070 0.000 1.095 105 L CA 1.061 55.936 54.840 0.058 0.000 0.770 105 L CB -0.933 41.120 42.059 -0.010 0.000 0.914 105 L HN 0.466 nan 8.230 nan 0.000 0.439 106 A N -0.566 122.313 122.820 0.098 0.000 1.978 106 A HA -0.278 4.044 4.320 0.002 0.000 0.220 106 A C 2.254 179.839 177.584 0.002 0.000 1.170 106 A CA 1.596 53.649 52.037 0.027 0.000 0.636 106 A CB -0.933 18.122 19.000 0.092 0.000 0.810 106 A HN 0.486 nan 8.150 nan 0.000 0.448 107 H N 0.032 119.100 119.070 -0.003 0.000 2.251 107 H HA -0.182 4.375 4.556 0.002 0.000 0.294 107 H C 2.134 177.424 175.328 -0.062 0.000 1.078 107 H CA 2.312 58.320 56.048 -0.067 0.000 1.246 107 H CB -0.140 29.575 29.762 -0.080 0.000 1.358 107 H HN 0.547 nan 8.280 nan 0.000 0.488 108 K N 0.096 120.494 120.400 -0.004 0.000 2.211 108 K HA -0.033 4.288 4.320 0.002 0.000 0.203 108 K C 2.051 178.600 176.600 -0.086 0.000 1.050 108 K CA 0.908 57.169 56.287 -0.044 0.000 0.945 108 K CB 0.004 32.530 32.500 0.045 0.000 0.732 108 K HN 0.288 nan 8.250 nan 0.000 0.451 109 A N 0.076 122.848 122.820 -0.081 0.000 2.081 109 A HA 0.156 4.478 4.320 0.002 0.000 0.214 109 A C 1.522 179.033 177.584 -0.122 0.000 1.158 109 A CA 0.500 52.484 52.037 -0.088 0.000 0.724 109 A CB 0.237 19.191 19.000 -0.076 0.000 0.826 109 A HN 0.310 nan 8.150 nan 0.000 0.463 110 L N -2.717 118.407 121.223 -0.165 0.000 3.406 110 L HA 0.137 4.478 4.340 0.002 0.000 0.309 110 L C 0.062 176.867 176.870 -0.108 0.000 1.159 110 L CA -0.062 54.679 54.840 -0.165 0.000 1.122 110 L CB 1.116 42.930 42.059 -0.408 0.000 1.633 110 L HN 0.223 nan 8.230 nan 0.000 0.607 111 c N -0.735 117.739 118.600 -0.209 0.000 2.513 111 c HA 0.437 5.008 4.570 0.002 0.000 0.281 111 c C 1.618 175.476 174.090 -0.386 0.000 1.501 111 c CA -0.269 55.898 56.329 -0.271 0.000 1.749 111 c CB -0.713 41.615 42.510 -0.303 0.000 2.955 111 c HN 0.314 nan 8.230 nan 0.000 0.532 112 S N -0.336 115.208 115.700 -0.260 0.000 2.727 112 S HA 0.102 4.574 4.470 0.002 0.000 0.249 112 S C 0.398 174.956 174.600 -0.070 0.000 1.079 112 S CA 0.038 58.112 58.200 -0.210 0.000 0.912 112 S CB 0.349 63.419 63.200 -0.217 0.000 0.861 112 S HN 0.606 nan 8.310 nan 0.000 0.484 113 E N 2.298 122.475 120.200 -0.038 0.000 2.313 113 E HA 0.271 4.622 4.350 0.002 0.000 0.272 113 E C -0.703 175.939 176.600 0.070 0.000 1.038 113 E CA -0.297 56.112 56.400 0.014 0.000 0.863 113 E CB 0.571 30.280 29.700 0.015 0.000 1.060 113 E HN 0.184 nan 8.360 nan 0.000 0.402 114 K N 1.924 122.368 120.400 0.073 0.000 5.029 114 K HA -0.199 4.122 4.320 0.002 0.000 0.303 114 K C 0.443 177.157 176.600 0.190 0.000 0.753 114 K CA 0.069 56.417 56.287 0.102 0.000 0.889 114 K CB -1.013 31.534 32.500 0.078 0.000 1.950 114 K HN 0.478 nan 8.250 nan 0.000 0.390 115 L N 1.150 122.493 121.223 0.200 0.000 2.592 115 L HA -0.024 4.318 4.340 0.002 0.000 0.227 115 L C 1.568 178.627 176.870 0.315 0.000 1.127 115 L CA 0.031 55.074 54.840 0.337 0.000 0.884 115 L CB -0.047 42.143 42.059 0.219 0.000 1.065 115 L HN 0.483 nan 8.230 nan 0.000 0.457 116 D N 0.520 121.021 120.400 0.168 0.000 2.144 116 D HA -0.265 4.376 4.640 0.002 0.000 0.199 116 D C 1.915 178.229 176.300 0.024 0.000 0.984 116 D CA 1.171 55.226 54.000 0.092 0.000 0.834 116 D CB 0.129 40.953 40.800 0.040 0.000 0.955 116 D HN 0.463 nan 8.370 nan 0.000 0.465 117 Q N -0.015 119.740 119.800 -0.075 0.000 2.248 117 Q HA -0.187 4.155 4.340 0.002 0.000 0.208 117 Q C 0.767 176.501 176.000 -0.444 0.000 0.984 117 Q CA 1.300 56.892 55.803 -0.352 0.000 0.875 117 Q CB -0.148 28.234 28.738 -0.594 0.000 0.910 117 Q HN 0.389 nan 8.270 nan 0.000 0.433 118 W N 0.851 122.198 121.300 0.078 0.000 3.305 118 W HA 0.349 5.010 4.660 0.002 0.000 0.392 118 W C -0.677 175.972 176.519 0.216 0.000 1.121 118 W CA -0.692 56.741 57.345 0.147 0.000 1.909 118 W CB 0.278 29.849 29.460 0.185 0.000 1.065 118 W HN -0.027 nan 8.180 nan 0.000 0.714 119 L N 0.584 121.918 121.223 0.186 0.000 2.292 119 L HA 0.273 4.615 4.340 0.002 0.000 0.284 119 L C 0.270 176.978 176.870 -0.269 0.000 1.065 119 L CA -0.155 54.684 54.840 -0.001 0.000 0.806 119 L CB 1.134 43.189 42.059 -0.006 0.000 1.175 119 L HN -0.049 nan 8.230 nan 0.000 0.431 120 c N 2.791 120.908 118.600 -0.805 0.000 3.074 120 c HA 0.391 4.962 4.570 0.002 0.000 0.224 120 c C -0.344 173.294 174.090 -0.752 0.000 1.988 120 c CA -0.351 55.550 56.329 -0.715 0.000 1.470 120 c CB -1.581 40.532 42.510 -0.663 0.000 2.762 120 c HN 0.971 nan 8.230 nan 0.000 0.502 121 E N 0.000 119.910 120.200 -0.484 0.000 2.725 121 E HA 0.000 4.351 4.350 0.002 0.000 0.291 121 E CA 0.000 56.240 56.400 -0.267 0.000 0.976 121 E CB 0.000 29.596 29.700 -0.174 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440