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_A 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 0.000 175.537 175.510 0.045 0.000 1.280 1 N CA 0.000 52.992 53.050 -0.096 0.000 0.885 1 N CB 0.000 38.401 38.487 -0.143 0.000 1.341 2 L N 0.074 121.341 121.223 0.074 0.000 2.189 2 L HA 0.019 4.361 4.340 0.004 0.000 0.214 2 L C 1.802 178.808 176.870 0.228 0.000 1.097 2 L CA 1.678 56.620 54.840 0.171 0.000 0.764 2 L CB -1.280 40.774 42.059 -0.009 0.000 0.900 2 L HN 0.671 nan 8.230 nan 0.000 0.436 3 Y N -0.908 119.443 120.300 0.085 0.000 2.242 3 Y HA -0.282 4.269 4.550 0.001 0.000 0.291 3 Y C 2.537 178.485 175.900 0.079 0.000 1.137 3 Y CA 0.638 58.775 58.100 0.063 0.000 1.181 3 Y CB 0.017 38.501 38.460 0.039 0.000 0.989 3 Y HN 0.336 nan 8.280 nan 0.000 0.527 4 Q N -0.912 119.026 119.800 0.230 0.000 2.187 4 Q HA -0.158 4.184 4.340 0.004 0.000 0.199 4 Q C 1.941 178.022 176.000 0.134 0.000 0.957 4 Q CA 1.080 56.973 55.803 0.149 0.000 0.857 4 Q CB -0.262 28.453 28.738 -0.038 0.000 0.929 4 Q HN 0.410 nan 8.270 nan 0.000 0.453 5 F N 2.010 121.991 119.950 0.053 0.000 2.134 5 F HA -0.126 4.402 4.527 0.002 0.000 0.299 5 F C 2.271 178.076 175.800 0.008 0.000 1.097 5 F CA 1.382 59.400 58.000 0.031 0.000 1.264 5 F CB -0.235 38.833 39.000 0.114 0.000 1.001 5 F HN -0.122 nan 8.300 nan 0.000 0.479 6 R N 0.689 121.195 120.500 0.011 0.000 2.080 6 R HA -0.198 4.144 4.340 0.004 0.000 0.236 6 R C 2.316 178.582 176.300 -0.056 0.000 1.137 6 R CA 2.101 58.152 56.100 -0.082 0.000 0.943 6 R CB -0.307 30.029 30.300 0.060 0.000 0.846 6 R HN 0.238 nan 8.270 nan 0.000 0.431 7 K N -0.140 120.284 120.400 0.040 0.000 2.097 7 K HA -0.138 4.184 4.320 0.004 0.000 0.206 7 K C 2.229 178.864 176.600 0.058 0.000 1.049 7 K CA 1.828 58.164 56.287 0.082 0.000 0.933 7 K CB -0.095 32.523 32.500 0.197 0.000 0.717 7 K HN 0.293 nan 8.250 nan 0.000 0.442 8 M N 0.405 119.994 119.600 -0.018 0.000 2.086 8 M HA -0.175 4.307 4.480 0.004 0.000 0.261 8 M C 2.161 178.411 176.300 -0.082 0.000 1.067 8 M CA 1.631 56.901 55.300 -0.050 0.000 1.116 8 M CB -0.350 32.189 32.600 -0.102 0.000 1.348 8 M HN 0.133 nan 8.290 nan 0.000 0.407 9 I N -0.194 120.262 120.570 -0.191 0.000 2.286 9 I HA -0.306 3.866 4.170 0.004 0.000 0.248 9 I C 2.377 178.467 176.117 -0.045 0.000 1.115 9 I CA 1.287 62.474 61.300 -0.188 0.000 1.392 9 I CB -0.462 37.364 38.000 -0.289 0.000 1.065 9 I HN 0.281 nan 8.210 nan 0.000 0.418 10 K N -0.087 120.301 120.400 -0.020 0.000 2.209 10 K HA -0.216 4.106 4.320 0.004 0.000 0.204 10 K C 2.302 178.920 176.600 0.030 0.000 1.048 10 K CA 1.378 57.677 56.287 0.020 0.000 0.940 10 K CB -0.250 32.266 32.500 0.027 0.000 0.729 10 K HN 0.454 nan 8.250 nan 0.000 0.451 11 c N 0.682 119.302 118.600 0.034 0.000 2.476 11 c HA -0.064 4.508 4.570 0.004 0.000 0.278 11 c C 2.896 177.005 174.090 0.031 0.000 1.274 11 c CA 1.727 58.085 56.329 0.048 0.000 1.713 11 c CB -0.796 41.765 42.510 0.085 0.000 2.039 11 c HN 0.636 nan 8.230 nan 0.000 0.484 12 T N -1.824 112.738 114.554 0.013 0.000 3.054 12 T HA 0.129 4.481 4.350 0.004 0.000 0.259 12 T C 0.552 175.269 174.700 0.028 0.000 1.092 12 T CA 0.881 62.987 62.100 0.011 0.000 1.121 12 T CB -0.160 68.699 68.868 -0.015 0.000 0.912 12 T HN 0.567 nan 8.240 nan 0.000 0.489 13 I N 1.267 121.862 120.570 0.042 0.000 2.867 13 I HA 0.417 4.589 4.170 0.004 0.000 0.282 13 I C -2.659 173.497 176.117 0.065 0.000 1.437 13 I CA -2.214 59.129 61.300 0.072 0.000 0.918 13 I CB 1.755 39.840 38.000 0.142 0.000 1.612 13 I HN -0.202 nan 8.210 nan 0.000 0.592 14 P HA 0.030 nan 4.420 nan 0.000 0.219 14 P C 1.508 178.815 177.300 0.011 0.000 1.150 14 P CA 0.988 64.103 63.100 0.025 0.000 0.814 14 P CB 0.157 31.868 31.700 0.019 0.000 0.787 15 G N -0.839 107.963 108.800 0.005 0.000 2.807 15 G HA2 -0.085 3.877 3.960 0.004 0.000 0.207 15 G HA3 -0.085 3.877 3.960 0.004 0.000 0.207 15 G C 0.543 175.415 174.900 -0.046 0.000 1.151 15 G CA 0.081 45.169 45.100 -0.020 0.000 0.800 15 G HN 0.253 nan 8.290 nan 0.000 0.523 16 R N -0.767 119.716 120.500 -0.029 0.000 2.795 16 R HA 0.381 4.723 4.340 0.004 0.000 0.275 16 R C -1.351 174.931 176.300 -0.029 0.000 0.981 16 R CA -0.902 55.156 56.100 -0.071 0.000 0.917 16 R CB 1.573 31.811 30.300 -0.103 0.000 1.202 16 R HN 0.083 nan 8.270 nan 0.000 0.469 17 E N 3.187 123.344 120.200 -0.071 0.000 2.046 17 E HA 0.220 4.572 4.350 0.004 0.000 0.279 17 E C -2.106 174.486 176.600 -0.012 0.000 0.989 17 E CA -2.364 54.016 56.400 -0.033 0.000 0.798 17 E CB 1.321 30.992 29.700 -0.048 0.000 1.086 17 E HN 0.180 nan 8.360 nan 0.000 0.399 18 P HA -0.274 nan 4.420 nan 0.000 0.219 18 P C 1.364 178.738 177.300 0.124 0.000 1.161 18 P CA 1.192 64.400 63.100 0.180 0.000 0.909 18 P CB 0.102 31.851 31.700 0.081 0.000 0.793 19 L N -1.085 120.173 121.223 0.058 0.000 1.970 19 L HA -0.196 4.147 4.340 0.004 0.000 0.212 19 L C 2.328 179.211 176.870 0.022 0.000 1.071 19 L CA 2.003 56.872 54.840 0.048 0.000 0.751 19 L CB -0.932 41.146 42.059 0.030 0.000 0.889 19 L HN -0.026 nan 8.230 nan 0.000 0.432 20 L N -0.612 120.601 121.223 -0.017 0.000 2.131 20 L HA -0.175 4.168 4.340 0.004 0.000 0.210 20 L C 2.686 179.512 176.870 -0.073 0.000 1.092 20 L CA 1.123 55.938 54.840 -0.042 0.000 0.759 20 L CB -0.765 41.258 42.059 -0.060 0.000 0.903 20 L HN 0.318 nan 8.230 nan 0.000 0.435 21 A N -0.510 122.205 122.820 -0.175 0.000 1.911 21 A HA 0.033 4.356 4.320 0.004 0.000 0.212 21 A C 1.364 178.674 177.584 -0.457 0.000 1.189 21 A CA 0.778 52.572 52.037 -0.405 0.000 0.639 21 A CB -0.231 18.238 19.000 -0.885 0.000 0.839 21 A HN 0.346 nan 8.150 nan 0.000 0.449 22 F N -0.139 119.824 119.950 0.022 0.000 2.772 22 F HA 0.282 4.812 4.527 0.005 0.000 0.302 22 F C 1.116 176.911 175.800 -0.008 0.000 1.136 22 F CA 0.259 58.201 58.000 -0.097 0.000 1.322 22 F CB 0.451 39.295 39.000 -0.260 0.000 0.967 22 F HN 0.016 nan 8.300 nan 0.000 0.513 23 T N -2.252 112.397 114.554 0.158 0.000 3.004 23 T HA 0.048 4.400 4.350 0.004 0.000 0.266 23 T C 0.404 175.184 174.700 0.134 0.000 0.986 23 T CA 0.256 62.446 62.100 0.150 0.000 0.902 23 T CB 0.292 69.230 68.868 0.117 0.000 1.118 23 T HN 0.019 nan 8.240 nan 0.000 0.522 24 D N 0.796 121.278 120.400 0.136 0.000 2.837 24 D HA 0.189 4.832 4.640 0.004 0.000 0.340 24 D C -1.143 175.248 176.300 0.152 0.000 1.451 24 D CA -0.498 53.579 54.000 0.128 0.000 0.798 24 D CB 0.111 40.958 40.800 0.077 0.000 1.169 24 D HN 0.191 nan 8.370 nan 0.000 0.449 25 Y N 0.407 120.717 120.300 0.016 0.000 2.387 25 Y HA 0.533 5.086 4.550 0.005 0.000 0.336 25 Y C 1.252 177.147 175.900 -0.008 0.000 1.067 25 Y CA 0.733 58.811 58.100 -0.036 0.000 1.114 25 Y CB 1.252 39.640 38.460 -0.119 0.000 1.208 25 Y HN 0.196 nan 8.280 nan 0.000 0.458 26 G N 2.431 111.233 108.800 0.004 0.000 2.594 26 G HA2 -0.336 3.626 3.960 0.004 0.000 0.297 26 G HA3 -0.336 3.626 3.960 0.004 0.000 0.297 26 G C 0.653 175.606 174.900 0.087 0.000 1.273 26 G CA 0.259 45.412 45.100 0.088 0.000 0.974 26 G HN 0.904 nan 8.290 nan 0.000 0.552 27 c N -1.211 117.484 118.600 0.158 0.000 2.926 27 c HA 0.512 5.085 4.570 0.004 0.000 0.272 27 c C 1.700 175.700 174.090 -0.149 0.000 1.249 27 c CA 1.003 57.344 56.329 0.019 0.000 1.691 27 c CB -0.954 41.581 42.510 0.041 0.000 1.983 27 c HN 0.505 nan 8.230 nan 0.000 0.615 28 Y N -1.741 118.612 120.300 0.089 0.000 2.494 28 Y HA 0.257 4.809 4.550 0.004 0.000 0.271 28 Y C 1.528 177.501 175.900 0.122 0.000 1.113 28 Y CA -0.583 57.575 58.100 0.097 0.000 1.240 28 Y CB -0.507 38.007 38.460 0.090 0.000 1.268 28 Y HN 0.006 nan 8.280 nan 0.000 0.510 29 c N 2.455 121.224 118.600 0.282 0.000 2.638 29 c HA 0.369 4.941 4.570 0.004 0.000 0.400 29 c C 1.731 175.942 174.090 0.202 0.000 1.421 29 c CA 1.219 57.682 56.329 0.223 0.000 1.492 29 c CB -1.363 41.253 42.510 0.177 0.000 2.372 29 c HN 0.975 nan 8.230 nan 0.000 0.618 30 G N 4.062 112.992 108.800 0.217 0.000 5.356 30 G HA2 -0.218 3.744 3.960 0.004 0.000 0.309 30 G HA3 -0.218 3.744 3.960 0.004 0.000 0.309 30 G C 0.284 175.280 174.900 0.160 0.000 1.451 30 G CA 0.018 45.233 45.100 0.191 0.000 0.978 30 G HN 0.619 nan 8.290 nan 0.000 0.771 31 K N 2.796 123.271 120.400 0.125 0.000 2.270 31 K HA 0.471 4.794 4.320 0.004 0.000 0.276 31 K C 1.383 178.015 176.600 0.052 0.000 1.023 31 K CA 0.540 56.881 56.287 0.090 0.000 0.955 31 K CB 0.545 33.090 32.500 0.076 0.000 0.975 31 K HN 1.562 nan 8.250 nan 0.000 0.471 32 G N 1.573 110.396 108.800 0.038 0.000 2.523 32 G HA2 -0.242 3.720 3.960 0.004 0.000 0.734 32 G HA3 -0.242 3.720 3.960 0.004 0.000 0.734 32 G C 0.267 175.112 174.900 -0.092 0.000 1.344 32 G CA 0.028 45.120 45.100 -0.014 0.000 0.902 32 G HN 0.795 nan 8.290 nan 0.000 0.527 33 G N -2.598 106.088 108.800 -0.191 0.000 2.975 33 G HA2 0.961 4.923 3.960 0.004 0.000 0.291 33 G HA3 0.961 4.923 3.960 0.004 0.000 0.291 33 G C -0.124 174.451 174.900 -0.542 0.000 1.334 33 G CA 0.866 45.688 45.100 -0.463 0.000 0.843 33 G HN 2.901 nan 8.290 nan 0.000 0.548 34 S N -2.608 112.745 115.700 -0.579 0.000 2.941 34 S HA 0.457 4.929 4.470 0.004 0.000 0.848 34 S C 0.524 175.056 174.600 -0.113 0.000 0.920 34 S CA 0.179 58.261 58.200 -0.195 0.000 1.411 34 S CB -1.094 62.025 63.200 -0.136 0.000 1.008 34 S HN 3.315 nan 8.310 nan 0.000 0.232 35 G N 1.854 110.717 108.800 0.104 0.000 2.660 35 G HA2 0.294 4.256 3.960 0.004 0.000 0.215 35 G HA3 0.294 4.256 3.960 0.004 0.000 0.215 35 G C -0.241 174.826 174.900 0.277 0.000 1.345 35 G CA 0.027 45.214 45.100 0.145 0.000 0.877 35 G HN 2.150 nan 8.290 nan 0.000 0.549 36 T N 3.214 117.885 114.554 0.195 0.000 2.771 36 T HA 0.620 4.972 4.350 0.004 0.000 0.281 36 T C -2.257 172.546 174.700 0.172 0.000 0.982 36 T CA -0.496 61.693 62.100 0.148 0.000 0.978 36 T CB 1.696 70.608 68.868 0.074 0.000 0.930 36 T HN 0.530 nan 8.240 nan 0.000 0.447 37 P HA -0.034 nan 4.420 nan 0.000 0.263 37 P C 1.256 178.612 177.300 0.093 0.000 1.175 37 P CA -0.119 63.047 63.100 0.111 0.000 0.761 37 P CB 0.394 32.073 31.700 -0.034 0.000 0.794 38 V N -0.016 119.963 119.914 0.109 0.000 2.626 38 V HA -0.066 4.056 4.120 0.004 0.000 0.252 38 V C 0.548 176.676 176.094 0.056 0.000 1.067 38 V CA 1.871 64.208 62.300 0.062 0.000 1.081 38 V CB -1.235 30.605 31.823 0.029 0.000 0.686 38 V HN 0.665 nan 8.190 nan 0.000 0.468 39 D N -2.605 117.842 120.400 0.078 0.000 2.792 39 D HA 0.123 4.765 4.640 0.004 0.000 0.335 39 D C 0.827 177.155 176.300 0.046 0.000 1.353 39 D CA -0.069 53.968 54.000 0.061 0.000 0.839 39 D CB 0.765 41.611 40.800 0.077 0.000 1.396 39 D HN -0.021 nan 8.370 nan 0.000 0.479 40 E N -1.019 119.200 120.200 0.032 0.000 2.097 40 E HA -0.202 4.150 4.350 0.004 0.000 0.196 40 E C 1.785 178.387 176.600 0.003 0.000 1.000 40 E CA 1.126 57.537 56.400 0.019 0.000 0.804 40 E CB -0.013 29.701 29.700 0.023 0.000 0.740 40 E HN 0.368 nan 8.360 nan 0.000 0.454 41 L N 1.414 122.615 121.223 -0.037 0.000 2.027 41 L HA -0.164 4.179 4.340 0.004 0.000 0.206 41 L C 1.929 178.722 176.870 -0.128 0.000 1.074 41 L CA 2.096 56.833 54.840 -0.172 0.000 0.745 41 L CB -0.674 41.089 42.059 -0.493 0.000 0.898 41 L HN 0.109 nan 8.230 nan 0.000 0.433 42 D N -0.531 119.872 120.400 0.004 0.000 2.123 42 D HA -0.243 4.399 4.640 0.004 0.000 0.196 42 D C 2.413 178.732 176.300 0.031 0.000 0.992 42 D CA 1.188 55.249 54.000 0.102 0.000 0.833 42 D CB 0.045 40.962 40.800 0.194 0.000 0.954 42 D HN 0.230 nan 8.370 nan 0.000 0.455 43 R N -0.674 119.822 120.500 -0.007 0.000 2.092 43 R HA -0.062 4.280 4.340 0.004 0.000 0.231 43 R C 2.515 178.812 176.300 -0.004 0.000 1.119 43 R CA 1.224 57.292 56.100 -0.053 0.000 0.970 43 R CB -0.298 29.977 30.300 -0.041 0.000 0.864 43 R HN 0.253 nan 8.270 nan 0.000 0.440 44 c N -0.760 117.876 118.600 0.060 0.000 2.413 44 c HA -0.139 4.434 4.570 0.004 0.000 0.276 44 c C 2.591 176.801 174.090 0.201 0.000 1.248 44 c CA 0.419 56.833 56.329 0.142 0.000 1.742 44 c CB -0.927 41.780 42.510 0.329 0.000 2.017 44 c HN 0.636 nan 8.230 nan 0.000 0.481 45 c N 0.332 119.071 118.600 0.232 0.000 2.430 45 c HA -0.107 4.466 4.570 0.004 0.000 0.288 45 c C 2.623 176.818 174.090 0.174 0.000 1.448 45 c CA 0.933 57.423 56.329 0.267 0.000 1.784 45 c CB -1.916 40.740 42.510 0.243 0.000 1.776 45 c HN 0.705 nan 8.230 nan 0.000 0.547 46 Q N 0.805 120.613 119.800 0.014 0.000 2.165 46 Q HA -0.121 4.221 4.340 0.004 0.000 0.197 46 Q C 2.384 178.356 176.000 -0.047 0.000 0.952 46 Q CA 1.779 57.502 55.803 -0.133 0.000 0.848 46 Q CB -0.119 28.327 28.738 -0.488 0.000 0.931 46 Q HN 0.707 nan 8.270 nan 0.000 0.470 47 T N -1.818 112.720 114.554 -0.027 0.000 2.995 47 T HA -0.147 4.206 4.350 0.004 0.000 0.269 47 T C 0.818 175.502 174.700 -0.027 0.000 1.091 47 T CA 0.593 62.678 62.100 -0.026 0.000 1.128 47 T CB -0.160 68.692 68.868 -0.026 0.000 0.891 47 T HN 0.264 nan 8.240 nan 0.000 0.492 48 H N 0.721 119.734 119.070 -0.095 0.000 2.702 48 H HA 0.371 4.929 4.556 0.003 0.000 0.252 48 H C -0.353 174.859 175.328 -0.193 0.000 1.493 48 H CA 0.084 56.007 56.048 -0.210 0.000 1.273 48 H CB 0.054 29.666 29.762 -0.250 0.000 1.537 48 H HN 0.381 nan 8.280 nan 0.000 0.547 49 D N 2.258 122.524 120.400 -0.222 0.000 1.274 49 D HA -0.135 4.507 4.640 0.004 0.000 0.860 49 D C 0.844 177.131 176.300 -0.021 0.000 0.364 49 D CA 0.003 53.955 54.000 -0.080 0.000 1.382 49 D CB -0.226 40.627 40.800 0.089 0.000 0.968 49 D HN 0.526 nan 8.370 nan 0.000 0.390 50 N N 0.367 119.056 118.700 -0.018 0.000 2.109 50 N HA -0.069 4.673 4.740 0.004 0.000 0.188 50 N C 1.966 177.495 175.510 0.031 0.000 1.034 50 N CA 1.395 54.453 53.050 0.014 0.000 0.846 50 N CB 0.114 38.605 38.487 0.005 0.000 1.010 50 N HN 0.193 nan 8.380 nan 0.000 0.425 51 c N 0.696 119.288 118.600 -0.013 0.000 2.401 51 c HA -0.182 4.391 4.570 0.004 0.000 0.276 51 c C 2.402 176.586 174.090 0.156 0.000 1.233 51 c CA 0.812 57.155 56.329 0.023 0.000 1.753 51 c CB -1.454 40.959 42.510 -0.162 0.000 2.029 51 c HN 0.447 nan 8.230 nan 0.000 0.478 52 Y N 1.179 121.358 120.300 -0.203 0.000 2.224 52 Y HA -0.091 4.461 4.550 0.004 0.000 0.289 52 Y C 2.302 178.154 175.900 -0.081 0.000 1.146 52 Y CA 1.845 59.836 58.100 -0.182 0.000 1.182 52 Y CB -0.910 37.383 38.460 -0.279 0.000 0.983 52 Y HN 0.405 nan 8.280 nan 0.000 0.524 53 D N -0.288 120.172 120.400 0.100 0.000 2.097 53 D HA -0.138 4.504 4.640 0.004 0.000 0.195 53 D C 2.091 178.412 176.300 0.035 0.000 0.989 53 D CA 1.304 55.329 54.000 0.042 0.000 0.827 53 D CB -0.164 40.660 40.800 0.039 0.000 0.966 53 D HN 0.277 nan 8.370 nan 0.000 0.456 54 K N 0.727 121.180 120.400 0.089 0.000 2.020 54 K HA -0.119 4.203 4.320 0.004 0.000 0.212 54 K C 2.187 178.761 176.600 -0.042 0.000 1.050 54 K CA 1.378 57.698 56.287 0.055 0.000 0.929 54 K CB -0.236 32.387 32.500 0.206 0.000 0.714 54 K HN 0.037 nan 8.250 nan 0.000 0.443 55 A N 1.660 124.566 122.820 0.143 0.000 1.948 55 A HA -0.265 4.057 4.320 0.004 0.000 0.220 55 A C 1.950 179.483 177.584 -0.085 0.000 1.177 55 A CA 1.823 53.882 52.037 0.036 0.000 0.636 55 A CB -0.488 18.641 19.000 0.215 0.000 0.815 55 A HN 0.359 nan 8.150 nan 0.000 0.449 56 E N -0.560 119.595 120.200 -0.075 0.000 2.150 56 E HA -0.147 4.206 4.350 0.004 0.000 0.193 56 E C 1.879 178.428 176.600 -0.084 0.000 0.985 56 E CA 1.215 57.562 56.400 -0.089 0.000 0.814 56 E CB -0.057 29.593 29.700 -0.083 0.000 0.752 56 E HN 0.627 nan 8.360 nan 0.000 0.466 57 K N 0.230 120.578 120.400 -0.087 0.000 2.314 57 K HA 0.017 4.339 4.320 0.004 0.000 0.198 57 K C 0.367 176.895 176.600 -0.120 0.000 1.045 57 K CA -0.196 56.039 56.287 -0.087 0.000 0.988 57 K CB 0.142 32.599 32.500 -0.072 0.000 0.783 57 K HN 0.007 nan 8.250 nan 0.000 0.484 58 L N 3.651 124.767 121.223 -0.178 0.000 2.780 58 L HA -0.015 4.328 4.340 0.004 0.000 0.275 58 L C -1.910 174.868 176.870 -0.154 0.000 1.153 58 L CA -1.046 53.653 54.840 -0.235 0.000 0.993 58 L CB 0.409 42.244 42.059 -0.375 0.000 1.319 58 L HN -0.058 nan 8.230 nan 0.000 0.479 59 P HA -0.222 nan 4.420 nan 0.000 0.217 59 P C 0.734 177.986 177.300 -0.081 0.000 1.148 59 P CA 1.441 64.489 63.100 -0.087 0.000 0.834 59 P CB 0.146 31.800 31.700 -0.076 0.000 0.783 60 E N -1.981 118.160 120.200 -0.099 0.000 2.515 60 E HA -0.054 4.298 4.350 0.004 0.000 0.201 60 E C -0.137 176.423 176.600 -0.066 0.000 1.071 60 E CA 0.070 56.423 56.400 -0.079 0.000 0.880 60 E CB -0.407 29.239 29.700 -0.090 0.000 0.828 60 E HN 0.231 nan 8.360 nan 0.000 0.540 61 c N 1.282 119.838 118.600 -0.074 0.000 2.340 61 c HA 0.409 4.982 4.570 0.004 0.000 0.323 61 c C -0.394 173.666 174.090 -0.050 0.000 1.260 61 c CA -0.875 55.420 56.329 -0.057 0.000 1.464 61 c CB 0.142 42.611 42.510 -0.069 0.000 2.156 61 c HN 0.202 nan 8.230 nan 0.000 0.476 62 K N 2.755 123.133 120.400 -0.036 0.000 2.527 62 K HA 0.768 5.090 4.320 0.004 0.000 0.260 62 K C -0.154 176.432 176.600 -0.024 0.000 0.937 62 K CA -0.383 55.885 56.287 -0.032 0.000 0.826 62 K CB 1.918 34.401 32.500 -0.028 0.000 1.359 62 K HN 1.138 nan 8.250 nan 0.000 0.434 63 G N 1.320 110.106 108.800 -0.023 0.000 2.757 63 G HA2 -0.150 3.812 3.960 0.004 0.000 0.638 63 G HA3 -0.150 3.812 3.960 0.004 0.000 0.638 63 G C -0.449 174.440 174.900 -0.018 0.000 1.344 63 G CA -1.018 44.071 45.100 -0.018 0.000 0.855 63 G HN 0.424 nan 8.290 nan 0.000 0.537 64 I N 1.218 121.781 120.570 -0.013 0.000 2.815 64 I HA 0.105 4.278 4.170 0.004 0.000 0.291 64 I C 2.003 178.113 176.117 -0.012 0.000 1.209 64 I CA 0.758 62.051 61.300 -0.011 0.000 1.431 64 I CB 0.077 38.074 38.000 -0.006 0.000 1.351 64 I HN 1.029 nan 8.210 nan 0.000 0.585 65 L N 3.799 125.014 121.223 -0.014 0.000 4.089 65 L HA -0.275 4.067 4.340 0.004 0.000 0.408 65 L C 1.366 178.224 176.870 -0.020 0.000 1.184 65 L CA 0.707 55.538 54.840 -0.015 0.000 0.947 65 L CB -1.658 40.396 42.059 -0.009 0.000 2.066 65 L HN 0.880 nan 8.230 nan 0.000 0.851 66 S N -2.125 113.558 115.700 -0.029 0.000 2.502 66 S HA 0.207 4.679 4.470 0.004 0.000 0.215 66 S C 1.201 175.765 174.600 -0.060 0.000 1.009 66 S CA 0.344 58.525 58.200 -0.033 0.000 0.908 66 S CB 0.486 63.666 63.200 -0.033 0.000 0.801 66 S HN 0.480 nan 8.310 nan 0.000 0.505 67 G N 3.405 112.159 108.800 -0.076 0.000 2.484 67 G HA2 0.353 4.315 3.960 0.004 0.000 0.235 67 G HA3 0.353 4.315 3.960 0.004 0.000 0.235 67 G C -0.941 173.854 174.900 -0.175 0.000 1.282 67 G CA -0.840 44.179 45.100 -0.135 0.000 0.857 67 G HN 0.221 nan 8.290 nan 0.000 0.571 68 P HA -0.222 nan 4.420 nan 0.000 0.216 68 P C 0.939 178.130 177.300 -0.182 0.000 1.153 68 P CA 1.355 64.138 63.100 -0.529 0.000 0.858 68 P CB 0.075 30.890 31.700 -1.476 0.000 0.789 69 Y N 0.538 120.741 120.300 -0.161 0.000 2.200 69 Y HA -0.087 4.465 4.550 0.002 0.000 0.290 69 Y C 2.540 178.392 175.900 -0.081 0.000 1.137 69 Y CA 0.921 59.006 58.100 -0.026 0.000 1.163 69 Y CB -1.529 36.943 38.460 0.020 0.000 0.988 69 Y HN -0.090 nan 8.280 nan 0.000 0.518 70 V N -2.581 117.376 119.914 0.072 0.000 3.644 70 V HA 0.177 4.299 4.120 0.004 0.000 0.267 70 V C 0.672 176.742 176.094 -0.040 0.000 1.277 70 V CA -0.025 62.266 62.300 -0.014 0.000 1.096 70 V CB -0.385 31.434 31.823 -0.006 0.000 0.828 70 V HN 0.152 nan 8.190 nan 0.000 0.446 71 N N 2.419 121.097 118.700 -0.038 0.000 2.452 71 N HA 0.115 4.858 4.740 0.004 0.000 0.266 71 N C -0.302 175.165 175.510 -0.071 0.000 1.175 71 N CA 0.561 53.594 53.050 -0.030 0.000 0.945 71 N CB 0.934 39.418 38.487 -0.004 0.000 1.063 71 N HN 0.428 nan 8.380 nan 0.000 0.472 72 T N 5.245 119.755 114.554 -0.073 0.000 2.727 72 T HA 0.247 4.599 4.350 0.004 0.000 0.298 72 T C -0.147 174.513 174.700 -0.067 0.000 0.942 72 T CA -0.237 61.772 62.100 -0.152 0.000 0.997 72 T CB -0.209 68.615 68.868 -0.072 0.000 0.917 72 T HN 0.379 nan 8.240 nan 0.000 0.487 73 Y N 0.962 121.317 120.300 0.092 0.000 2.612 73 Y HA 0.803 5.352 4.550 -0.002 0.000 0.334 73 Y C 0.490 176.480 175.900 0.149 0.000 1.227 73 Y CA -1.998 56.161 58.100 0.098 0.000 1.356 73 Y CB 0.307 38.816 38.460 0.082 0.000 1.534 73 Y HN 0.419 nan 8.280 nan 0.000 0.576 74 S N 0.626 116.618 115.700 0.486 0.000 2.498 74 S HA 0.634 5.106 4.470 0.004 0.000 0.317 74 S C -1.364 173.476 174.600 0.400 0.000 1.090 74 S CA -0.478 57.927 58.200 0.341 0.000 1.089 74 S CB -0.495 62.805 63.200 0.166 0.000 0.997 74 S HN 0.795 nan 8.310 nan 0.000 0.470 75 Y N 1.802 122.237 120.300 0.224 0.000 2.715 75 Y HA 0.843 5.400 4.550 0.012 0.000 0.331 75 Y C -1.375 174.587 175.900 0.103 0.000 1.197 75 Y CA -1.092 57.097 58.100 0.149 0.000 1.079 75 Y CB 1.146 39.725 38.460 0.198 0.000 1.298 75 Y HN 0.495 nan 8.280 nan 0.000 0.477 76 D N 0.321 120.718 120.400 -0.004 0.000 2.857 76 D HA 0.320 4.963 4.640 0.004 0.000 0.227 76 D C -1.933 174.415 176.300 0.079 0.000 1.192 76 D CA -0.360 53.568 54.000 -0.119 0.000 0.857 76 D CB 2.223 42.999 40.800 -0.040 0.000 1.645 76 D HN 0.975 nan 8.370 nan 0.000 0.482 77 c N 3.516 122.132 118.600 0.027 0.000 2.316 77 c HA 0.845 5.417 4.570 0.004 0.000 0.324 77 c C -0.930 173.185 174.090 0.042 0.000 1.226 77 c CA 0.024 56.415 56.329 0.104 0.000 1.450 77 c CB -0.338 42.272 42.510 0.168 0.000 2.123 77 c HN 0.575 nan 8.230 nan 0.000 0.454 78 T N 4.436 119.014 114.554 0.040 0.000 2.928 78 T HA 0.327 4.679 4.350 0.004 0.000 0.296 78 T C -0.513 174.201 174.700 0.024 0.000 1.000 78 T CA -0.125 61.989 62.100 0.022 0.000 0.989 78 T CB 1.198 70.074 68.868 0.013 0.000 1.005 78 T HN 0.753 nan 8.240 nan 0.000 0.442 79 D N 2.359 122.770 120.400 0.019 0.000 2.704 79 D HA -0.133 4.509 4.640 0.004 0.000 0.232 79 D C 1.261 177.573 176.300 0.021 0.000 1.183 79 D CA 1.957 55.968 54.000 0.017 0.000 0.647 79 D CB -0.989 39.819 40.800 0.013 0.000 1.013 79 D HN 1.156 nan 8.370 nan 0.000 0.415 80 G N -0.595 108.222 108.800 0.027 0.000 2.168 80 G HA2 -0.397 3.565 3.960 0.004 0.000 0.263 80 G HA3 -0.397 3.565 3.960 0.004 0.000 0.263 80 G C 0.333 175.250 174.900 0.029 0.000 0.977 80 G CA 0.716 45.833 45.100 0.028 0.000 0.659 80 G HN 0.508 nan 8.290 nan 0.000 0.533 81 K N -0.357 120.063 120.400 0.033 0.000 2.207 81 K HA 0.734 5.057 4.320 0.004 0.000 0.255 81 K C -0.086 176.546 176.600 0.053 0.000 0.941 81 K CA -0.759 55.547 56.287 0.032 0.000 0.825 81 K CB 1.697 34.211 32.500 0.023 0.000 1.119 81 K HN 0.122 nan 8.250 nan 0.000 0.430 82 L N 1.652 122.905 121.223 0.050 0.000 2.329 82 L HA 0.478 4.820 4.340 0.004 0.000 0.279 82 L C -0.098 176.809 176.870 0.060 0.000 1.014 82 L CA -0.646 54.245 54.840 0.084 0.000 0.814 82 L CB 2.038 44.133 42.059 0.061 0.000 1.257 82 L HN 0.691 nan 8.230 nan 0.000 0.424 83 T N 0.620 115.230 114.554 0.092 0.000 2.991 83 T HA 0.370 4.722 4.350 0.004 0.000 0.303 83 T C -0.727 174.023 174.700 0.084 0.000 1.015 83 T CA -0.515 61.620 62.100 0.058 0.000 1.007 83 T CB 0.961 69.853 68.868 0.040 0.000 1.034 83 T HN 0.541 nan 8.240 nan 0.000 0.446 84 c N 4.993 123.613 118.600 0.034 0.000 2.482 84 c HA 0.401 4.973 4.570 0.004 0.000 0.378 84 c C 1.929 176.043 174.090 0.040 0.000 1.284 84 c CA -0.707 55.637 56.329 0.026 0.000 1.826 84 c CB -0.739 41.727 42.510 -0.072 0.000 2.473 84 c HN 0.932 nan 8.230 nan 0.000 0.562 85 N N 1.218 119.963 118.700 0.075 0.000 2.422 85 N HA -0.025 4.718 4.740 0.004 0.000 0.181 85 N C -0.062 175.481 175.510 0.055 0.000 1.080 85 N CA 0.451 53.536 53.050 0.059 0.000 0.893 85 N CB 0.183 38.707 38.487 0.062 0.000 0.973 85 N HN 0.729 nan 8.380 nan 0.000 0.456 86 D N 1.136 121.575 120.400 0.064 0.000 2.425 86 D HA 0.048 4.691 4.640 0.004 0.000 0.247 86 D C 0.937 177.260 176.300 0.039 0.000 1.147 86 D CA 0.562 54.599 54.000 0.061 0.000 0.879 86 D CB 1.583 42.430 40.800 0.077 0.000 1.179 86 D HN 0.215 nan 8.370 nan 0.000 0.456 87 Q N 1.561 121.383 119.800 0.036 0.000 2.618 87 Q HA 0.003 4.345 4.340 0.004 0.000 0.209 87 Q C 1.964 177.978 176.000 0.024 0.000 0.797 87 Q CA -0.335 55.484 55.803 0.026 0.000 0.888 87 Q CB 0.338 29.088 28.738 0.021 0.000 1.244 87 Q HN 0.293 nan 8.270 nan 0.000 0.626 88 K N 1.042 121.456 120.400 0.024 0.000 1.991 88 K HA -0.107 4.215 4.320 0.004 0.000 0.212 88 K C 0.604 177.217 176.600 0.021 0.000 1.049 88 K CA 1.186 57.485 56.287 0.020 0.000 0.932 88 K CB -0.503 32.008 32.500 0.019 0.000 0.717 88 K HN 0.055 nan 8.250 nan 0.000 0.441 89 D N 2.081 122.500 120.400 0.030 0.000 2.402 89 D HA 0.037 4.679 4.640 0.004 0.000 0.235 89 D C 0.135 176.459 176.300 0.040 0.000 1.226 89 D CA 0.038 54.058 54.000 0.032 0.000 0.918 89 D CB 0.701 41.527 40.800 0.042 0.000 1.043 89 D HN 0.107 nan 8.370 nan 0.000 0.506 90 K N 2.258 122.675 120.400 0.028 0.000 2.551 90 K HA -0.026 4.296 4.320 0.004 0.000 0.192 90 K C 1.547 178.177 176.600 0.048 0.000 1.027 90 K CA -0.102 56.207 56.287 0.036 0.000 1.059 90 K CB 0.088 32.596 32.500 0.013 0.000 0.831 90 K HN 0.382 nan 8.250 nan 0.000 0.508 91 c N 1.294 119.919 118.600 0.040 0.000 2.538 91 c HA 0.062 4.635 4.570 0.004 0.000 0.281 91 c C 2.263 176.411 174.090 0.096 0.000 1.320 91 c CA 0.517 56.873 56.329 0.044 0.000 1.714 91 c CB -0.150 42.366 42.510 0.011 0.000 2.095 91 c HN 0.380 nan 8.230 nan 0.000 0.497 92 K N 0.637 121.094 120.400 0.095 0.000 2.026 92 K HA -0.156 4.167 4.320 0.004 0.000 0.208 92 K C 1.853 178.515 176.600 0.103 0.000 1.048 92 K CA 1.606 57.981 56.287 0.147 0.000 0.929 92 K CB -0.551 32.049 32.500 0.166 0.000 0.713 92 K HN 0.479 nan 8.250 nan 0.000 0.439 93 L N 0.728 121.995 121.223 0.073 0.000 2.127 93 L HA -0.154 4.189 4.340 0.004 0.000 0.211 93 L C 1.950 178.822 176.870 0.003 0.000 1.089 93 L CA 1.568 56.419 54.840 0.017 0.000 0.757 93 L CB -0.515 41.569 42.059 0.041 0.000 0.899 93 L HN 0.088 nan 8.230 nan 0.000 0.434 94 F N -0.538 119.365 119.950 -0.079 0.000 2.206 94 F HA -0.100 4.428 4.527 0.002 0.000 0.298 94 F C 2.165 177.893 175.800 -0.120 0.000 1.090 94 F CA 1.136 59.082 58.000 -0.090 0.000 1.323 94 F CB -0.028 38.928 39.000 -0.073 0.000 1.028 94 F HN 0.016 nan 8.300 nan 0.000 0.492 95 I N -0.368 120.188 120.570 -0.024 0.000 2.315 95 I HA -0.294 3.879 4.170 0.004 0.000 0.248 95 I C 2.851 178.797 176.117 -0.286 0.000 1.117 95 I CA 1.108 62.340 61.300 -0.113 0.000 1.404 95 I CB -1.965 36.063 38.000 0.046 0.000 1.071 95 I HN 0.373 nan 8.210 nan 0.000 0.419 96 c N 1.371 119.639 118.600 -0.554 0.000 2.446 96 c HA -0.111 4.461 4.570 0.004 0.000 0.277 96 c C 2.716 176.471 174.090 -0.559 0.000 1.275 96 c CA 0.806 56.477 56.329 -1.098 0.000 1.727 96 c CB -1.128 40.762 42.510 -1.032 0.000 2.010 96 c HN 0.491 nan 8.230 nan 0.000 0.486 97 N N 0.127 118.583 118.700 -0.407 0.000 2.120 97 N HA -0.117 4.625 4.740 0.004 0.000 0.188 97 N C 1.753 177.063 175.510 -0.333 0.000 1.024 97 N CA 1.864 54.715 53.050 -0.332 0.000 0.852 97 N CB -0.462 37.831 38.487 -0.322 0.000 1.003 97 N HN 0.590 nan 8.380 nan 0.000 0.424 98 c N 1.045 119.402 118.600 -0.405 0.000 2.413 98 c HA -0.104 4.468 4.570 0.004 0.000 0.276 98 c C 2.290 176.289 174.090 -0.152 0.000 1.236 98 c CA 0.380 56.526 56.329 -0.304 0.000 1.735 98 c CB -0.886 41.464 42.510 -0.266 0.000 2.031 98 c HN 0.436 nan 8.230 nan 0.000 0.474 99 D N 0.093 120.387 120.400 -0.177 0.000 2.084 99 D HA -0.121 4.521 4.640 0.004 0.000 0.194 99 D C 2.275 178.511 176.300 -0.107 0.000 0.990 99 D CA 1.045 54.928 54.000 -0.195 0.000 0.826 99 D CB -0.561 40.195 40.800 -0.072 0.000 0.971 99 D HN 0.483 nan 8.370 nan 0.000 0.453 100 R N 0.363 120.761 120.500 -0.169 0.000 2.083 100 R HA -0.141 4.201 4.340 0.004 0.000 0.237 100 R C 2.017 178.231 176.300 -0.143 0.000 1.137 100 R CA 1.995 58.010 56.100 -0.142 0.000 0.951 100 R CB -0.382 29.830 30.300 -0.147 0.000 0.851 100 R HN 0.091 nan 8.270 nan 0.000 0.434 101 T N 0.642 115.102 114.554 -0.156 0.000 2.684 101 T HA -0.153 4.199 4.350 0.004 0.000 0.267 101 T C 1.828 176.415 174.700 -0.187 0.000 1.036 101 T CA 1.490 63.503 62.100 -0.145 0.000 1.148 101 T CB -0.372 68.414 68.868 -0.138 0.000 0.863 101 T HN 0.506 nan 8.240 nan 0.000 0.436 102 A N 1.621 124.289 122.820 -0.253 0.000 1.841 102 A HA 0.223 4.545 4.320 0.004 0.000 0.214 102 A C 2.716 179.768 177.584 -0.886 0.000 1.195 102 A CA 1.817 53.532 52.037 -0.538 0.000 0.611 102 A CB -1.344 17.265 19.000 -0.652 0.000 0.835 102 A HN 0.497 nan 8.150 nan 0.000 0.443 103 A N -0.964 121.486 122.820 -0.616 0.000 1.948 103 A HA -0.202 4.121 4.320 0.004 0.000 0.220 103 A C 2.284 179.685 177.584 -0.306 0.000 1.177 103 A CA 2.027 53.735 52.037 -0.548 0.000 0.636 103 A CB -0.536 18.307 19.000 -0.261 0.000 0.815 103 A HN 0.561 nan 8.150 nan 0.000 0.449 104 M N -1.532 117.942 119.600 -0.210 0.000 2.394 104 M HA -0.113 4.369 4.480 0.004 0.000 0.264 104 M C 2.137 178.394 176.300 -0.071 0.000 1.073 104 M CA 1.254 56.489 55.300 -0.108 0.000 1.111 104 M CB -0.211 32.339 32.600 -0.083 0.000 1.401 104 M HN 0.643 nan 8.290 nan 0.000 0.448 105 c N -0.252 118.291 118.600 -0.094 0.000 2.512 105 c HA -0.007 4.565 4.570 0.004 0.000 0.276 105 c C 2.387 176.555 174.090 0.131 0.000 1.368 105 c CA -0.054 56.276 56.329 0.001 0.000 1.755 105 c CB -0.991 41.513 42.510 -0.009 0.000 2.008 105 c HN 0.497 nan 8.230 nan 0.000 0.511 106 F N 1.866 121.702 119.950 -0.189 0.000 2.186 106 F HA 0.067 4.598 4.527 0.006 0.000 0.299 106 F C 2.532 178.263 175.800 -0.115 0.000 1.090 106 F CA 1.081 58.904 58.000 -0.296 0.000 1.307 106 F CB -1.485 37.065 39.000 -0.749 0.000 1.019 106 F HN 0.307 nan 8.300 nan 0.000 0.489 107 A N 0.197 123.083 122.820 0.110 0.000 1.832 107 A HA -0.144 4.178 4.320 0.004 0.000 0.214 107 A C 1.875 179.512 177.584 0.088 0.000 1.200 107 A CA 1.118 53.212 52.037 0.094 0.000 0.610 107 A CB -0.587 18.442 19.000 0.048 0.000 0.842 107 A HN 0.041 nan 8.150 nan 0.000 0.444 108 K N 0.757 121.194 120.400 0.062 0.000 2.773 108 K HA 0.292 4.614 4.320 0.004 0.000 0.222 108 K C -0.086 176.551 176.600 0.062 0.000 0.985 108 K CA 0.649 56.967 56.287 0.053 0.000 1.126 108 K CB -1.225 31.295 32.500 0.033 0.000 0.919 108 K HN 0.437 nan 8.250 nan 0.000 0.487 109 A N 1.674 124.545 122.820 0.086 0.000 2.356 109 A HA 0.540 4.862 4.320 0.004 0.000 0.310 109 A C -2.659 174.987 177.584 0.103 0.000 1.075 109 A CA -1.731 50.354 52.037 0.079 0.000 0.746 109 A CB 1.044 20.086 19.000 0.070 0.000 1.221 109 A HN -0.062 nan 8.150 nan 0.000 0.443 110 P HA 0.106 nan 4.420 nan 0.000 0.266 110 P C -1.149 176.235 177.300 0.140 0.000 1.215 110 P CA 0.562 63.728 63.100 0.110 0.000 0.763 110 P CB -0.078 31.669 31.700 0.078 0.000 0.806 111 Y N 4.541 124.884 120.300 0.071 0.000 2.341 111 Y HA 0.333 4.885 4.550 0.003 0.000 0.340 111 Y C -0.073 175.909 175.900 0.137 0.000 0.997 111 Y CA -0.562 57.597 58.100 0.100 0.000 1.149 111 Y CB 0.632 39.118 38.460 0.043 0.000 1.171 111 Y HN 0.220 nan 8.280 nan 0.000 0.494 112 I N 6.963 127.602 120.570 0.114 0.000 2.371 112 I HA 0.115 4.288 4.170 0.004 0.000 0.282 112 I C 0.885 177.023 176.117 0.034 0.000 1.031 112 I CA -0.477 60.879 61.300 0.094 0.000 1.180 112 I CB 1.210 39.213 38.000 0.004 0.000 1.336 112 I HN 0.794 nan 8.210 nan 0.000 0.467 113 E N 4.600 124.935 120.200 0.224 0.000 2.086 113 E HA -0.239 4.114 4.350 0.004 0.000 0.200 113 E C 1.998 178.592 176.600 -0.010 0.000 1.012 113 E CA 1.696 58.220 56.400 0.207 0.000 0.812 113 E CB 0.149 29.939 29.700 0.150 0.000 0.743 113 E HN 0.736 nan 8.360 nan 0.000 0.453 114 A N 1.642 124.435 122.820 -0.044 0.000 2.131 114 A HA -0.168 4.154 4.320 0.004 0.000 0.220 114 A C 1.659 179.130 177.584 -0.187 0.000 1.158 114 A CA 1.095 53.080 52.037 -0.085 0.000 0.665 114 A CB -0.386 18.580 19.000 -0.057 0.000 0.795 114 A HN 0.110 nan 8.150 nan 0.000 0.460 115 N N 0.926 119.408 118.700 -0.364 0.000 2.461 115 N HA -0.019 4.723 4.740 0.004 0.000 0.188 115 N C -0.414 174.686 175.510 -0.683 0.000 1.134 115 N CA 0.157 52.848 53.050 -0.599 0.000 0.878 115 N CB -0.174 37.739 38.487 -0.957 0.000 0.972 115 N HN 0.420 nan 8.380 nan 0.000 0.456 116 N N 1.095 119.537 118.700 -0.430 0.000 2.458 116 N HA -0.017 4.725 4.740 0.004 0.000 0.270 116 N C -0.154 175.347 175.510 -0.014 0.000 1.102 116 N CA 0.134 53.062 53.050 -0.204 0.000 0.967 116 N CB 0.499 38.953 38.487 -0.054 0.000 1.078 116 N HN 0.190 nan 8.380 nan 0.000 0.471 117 H N 0.343 119.344 119.070 -0.115 0.000 2.880 117 H HA -0.138 4.420 4.556 0.004 0.000 0.304 117 H C 0.180 175.459 175.328 -0.082 0.000 1.259 117 H CA -0.062 55.942 56.048 -0.072 0.000 1.153 117 H CB -1.351 28.381 29.762 -0.050 0.000 1.395 117 H HN 0.529 nan 8.280 nan 0.000 0.420 118 I N -2.081 118.414 120.570 -0.125 0.000 2.993 118 I HA 0.140 4.312 4.170 0.004 0.000 0.286 118 I C 1.227 177.233 176.117 -0.185 0.000 1.215 118 I CA 0.094 61.305 61.300 -0.147 0.000 1.393 118 I CB 0.360 38.284 38.000 -0.127 0.000 1.371 118 I HN 0.270 nan 8.210 nan 0.000 0.602 119 D N 5.743 126.054 120.400 -0.148 0.000 2.886 119 D HA 0.044 4.686 4.640 0.004 0.000 0.226 119 D C -1.536 174.697 176.300 -0.112 0.000 1.117 119 D CA -1.453 52.465 54.000 -0.137 0.000 1.121 119 D CB -0.814 39.931 40.800 -0.093 0.000 1.186 119 D HN 0.421 nan 8.370 nan 0.000 0.440 120 P HA -0.274 nan 4.420 nan 0.000 0.192 120 P C 0.364 177.625 177.300 -0.064 0.000 1.155 120 P CA 1.102 64.148 63.100 -0.089 0.000 0.773 120 P CB -0.292 31.355 31.700 -0.089 0.000 0.846 121 N N -1.292 117.372 118.700 -0.059 0.000 2.414 121 N HA -0.020 4.722 4.740 0.004 0.000 0.189 121 N C 1.343 176.835 175.510 -0.031 0.000 1.039 121 N CA -0.005 53.020 53.050 -0.042 0.000 0.889 121 N CB 0.004 38.467 38.487 -0.041 0.000 1.085 121 N HN 0.148 nan 8.380 nan 0.000 0.442 122 R N 0.907 121.389 120.500 -0.031 0.000 2.514 122 R HA 0.105 4.447 4.340 0.004 0.000 0.216 122 R C -0.456 175.844 176.300 -0.002 0.000 1.295 122 R CA 0.342 56.433 56.100 -0.015 0.000 1.246 122 R CB -1.023 29.268 30.300 -0.016 0.000 1.057 122 R HN 0.222 nan 8.270 nan 0.000 0.490 123 c N 0.794 119.386 118.600 -0.014 0.000 2.814 123 c HA 0.437 5.009 4.570 0.004 0.000 0.242 123 c C -0.056 174.025 174.090 -0.015 0.000 1.704 123 c CA -0.708 55.611 56.329 -0.015 0.000 1.608 123 c CB -0.658 41.816 42.510 -0.061 0.000 2.939 123 c HN 0.444 nan 8.230 nan 0.000 0.512 124 K N 0.000 120.401 120.400 0.002 0.000 2.780 124 K HA 0.000 4.322 4.320 0.004 0.000 0.191 124 K CA 0.000 56.289 56.287 0.003 0.000 0.838 124 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543