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 3bn3_1_B DATA FIRST_RESID 1 DATA SEQUENCE EPFWADLQPR VAFVERGGSL WLNcSTNcPR PERGGLETSL RRNGTQRGLR DATA SEQUENCE WLARQLVDIR EPETQPVcFF RcARRTLQAR GLIRTFQRPD RVELMPLPPW DATA SEQUENCE QPVGENFTLS cRVPGAGPRA SLTLTLLRGA QELIRRSFAG EPPRARGAVL DATA SEQUENCE TATVLARRED HGANFScRAE LDLRPHGLGL FENSSAPREL RTFSLS 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 0.000 176.641 176.600 0.069 0.000 1.382 1 E CA 0.000 56.442 56.400 0.071 0.000 0.976 1 E CB 0.000 29.732 29.700 0.053 0.000 0.812 2 P HA 0.047 nan 4.420 nan 0.000 0.216 2 P C 0.041 177.159 177.300 -0.303 0.000 1.153 2 P CA 0.818 63.755 63.100 -0.271 0.000 0.844 2 P CB 0.024 31.388 31.700 -0.560 0.000 0.787 3 F N 0.192 120.170 119.950 0.046 0.000 2.458 3 F HA 0.455 4.981 4.527 -0.001 0.000 0.330 3 F C 0.496 176.317 175.800 0.034 0.000 1.082 3 F CA -1.114 56.820 58.000 -0.110 0.000 0.995 3 F CB 1.328 40.247 39.000 -0.136 0.000 1.170 3 F HN 0.016 nan 8.300 nan 0.000 0.478 4 W N 0.621 122.059 121.300 0.229 0.000 3.042 4 W HA 0.856 5.516 4.660 -0.001 0.000 0.342 4 W C -1.890 174.708 176.519 0.132 0.000 1.240 4 W CA -1.764 55.670 57.345 0.149 0.000 1.166 4 W CB 1.113 30.637 29.460 0.106 0.000 1.469 4 W HN 0.691 nan 8.180 nan 0.000 0.579 5 A N 1.269 124.431 122.820 0.570 0.000 2.356 5 A HA 0.669 4.988 4.320 -0.001 0.000 0.323 5 A C -1.735 176.184 177.584 0.558 0.000 1.119 5 A CA -0.331 52.031 52.037 0.540 0.000 0.790 5 A CB 1.964 21.242 19.000 0.465 0.000 1.273 5 A HN 0.533 nan 8.150 nan 0.000 0.452 6 D N 0.014 120.709 120.400 0.491 0.000 2.857 6 D HA 0.516 5.156 4.640 -0.001 0.000 0.227 6 D C -1.904 174.544 176.300 0.247 0.000 1.192 6 D CA -0.223 53.949 54.000 0.286 0.000 0.857 6 D CB 1.713 42.612 40.800 0.166 0.000 1.645 6 D HN 0.362 nan 8.370 nan 0.000 0.482 7 L N 2.973 124.295 121.223 0.167 0.000 2.333 7 L HA 0.574 4.913 4.340 -0.001 0.000 0.280 7 L C -1.377 175.556 176.870 0.105 0.000 1.004 7 L CA -0.207 54.721 54.840 0.147 0.000 0.820 7 L CB 1.456 43.590 42.059 0.126 0.000 1.247 7 L HN 0.310 nan 8.230 nan 0.000 0.416 8 Q N 6.137 126.001 119.800 0.106 0.000 2.347 8 Q HA 0.535 4.874 4.340 -0.001 0.000 0.271 8 Q C -2.620 173.434 176.000 0.091 0.000 1.064 8 Q CA -1.832 54.019 55.803 0.079 0.000 0.800 8 Q CB 2.349 31.123 28.738 0.060 0.000 1.304 8 Q HN 0.448 nan 8.270 nan 0.000 0.438 9 P HA 0.204 nan 4.420 nan 0.000 0.275 9 P C 0.239 177.575 177.300 0.060 0.000 1.227 9 P CA -0.156 62.983 63.100 0.066 0.000 0.781 9 P CB 1.431 33.175 31.700 0.073 0.000 0.906 10 R N 1.401 121.930 120.500 0.049 0.000 2.119 10 R HA 0.097 4.437 4.340 -0.001 0.000 0.222 10 R C -0.022 176.297 176.300 0.031 0.000 1.088 10 R CA 0.854 56.979 56.100 0.042 0.000 0.984 10 R CB 0.235 30.555 30.300 0.034 0.000 0.884 10 R HN 0.336 nan 8.270 nan 0.000 0.447 11 V N 0.635 120.570 119.914 0.034 0.000 2.531 11 V HA 0.611 4.730 4.120 -0.001 0.000 0.301 11 V C -0.788 175.330 176.094 0.040 0.000 1.034 11 V CA -0.777 61.535 62.300 0.019 0.000 0.865 11 V CB 1.569 33.405 31.823 0.022 0.000 0.995 11 V HN 0.215 nan 8.190 nan 0.000 0.424 12 A N 4.150 126.979 122.820 0.013 0.000 2.475 12 A HA 0.916 5.235 4.320 -0.001 0.000 0.301 12 A C -1.662 175.944 177.584 0.035 0.000 1.059 12 A CA -0.423 51.653 52.037 0.065 0.000 0.710 12 A CB 1.608 20.650 19.000 0.070 0.000 1.288 12 A HN 0.598 nan 8.150 nan 0.000 0.408 13 F N 1.575 121.564 119.950 0.065 0.000 2.449 13 F HA 0.607 5.133 4.527 -0.001 0.000 0.342 13 F C -0.301 175.593 175.800 0.157 0.000 1.127 13 F CA -0.458 57.601 58.000 0.098 0.000 0.975 13 F CB 2.130 41.183 39.000 0.089 0.000 1.146 13 F HN 0.359 nan 8.300 nan 0.000 0.444 14 V N 3.951 124.076 119.914 0.352 0.000 2.735 14 V HA 0.300 4.420 4.120 -0.001 0.000 0.310 14 V C -0.297 175.710 176.094 -0.145 0.000 1.061 14 V CA -1.209 61.178 62.300 0.146 0.000 0.913 14 V CB 1.962 33.800 31.823 0.025 0.000 1.005 14 V HN 0.659 nan 8.190 nan 0.000 0.428 15 E N 2.931 122.859 120.200 -0.453 0.000 2.384 15 E HA 0.161 4.510 4.350 -0.001 0.000 0.266 15 E C 0.329 176.597 176.600 -0.553 0.000 1.012 15 E CA -0.431 55.302 56.400 -1.111 0.000 0.901 15 E CB 0.637 29.855 29.700 -0.805 0.000 0.967 15 E HN 0.527 nan 8.360 nan 0.000 0.435 16 R N 2.704 122.885 120.500 -0.531 0.000 2.502 16 R HA 0.017 4.356 4.340 -0.001 0.000 0.292 16 R C 0.750 176.927 176.300 -0.205 0.000 0.998 16 R CA 1.409 57.344 56.100 -0.275 0.000 1.056 16 R CB -0.081 30.091 30.300 -0.213 0.000 0.939 16 R HN 0.853 nan 8.270 nan 0.000 0.411 17 G N 2.266 110.979 108.800 -0.145 0.000 2.175 17 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 17 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 17 G C 0.356 175.197 174.900 -0.098 0.000 0.982 17 G CA -0.106 44.929 45.100 -0.109 0.000 0.641 17 G HN 0.952 nan 8.290 nan 0.000 0.527 18 G N -0.232 108.499 108.800 -0.114 0.000 2.525 18 G HA2 0.764 4.723 3.960 -0.001 0.000 0.287 18 G HA3 0.764 4.723 3.960 -0.001 0.000 0.287 18 G C 0.359 175.219 174.900 -0.067 0.000 1.350 18 G CA 0.884 45.934 45.100 -0.082 0.000 1.039 18 G HN 1.698 nan 8.290 nan 0.000 0.513 19 S N -2.024 113.648 115.700 -0.045 0.000 2.667 19 S HA 0.778 5.247 4.470 -0.001 0.000 0.292 19 S C -1.313 173.268 174.600 -0.033 0.000 1.126 19 S CA -0.760 57.402 58.200 -0.064 0.000 0.881 19 S CB 2.049 65.200 63.200 -0.082 0.000 1.132 19 S HN 1.218 nan 8.310 nan 0.000 0.492 20 L N 0.108 121.286 121.223 -0.075 0.000 2.565 20 L HA 0.620 4.959 4.340 -0.001 0.000 0.261 20 L C -2.305 174.523 176.870 -0.070 0.000 0.932 20 L CA -0.308 54.531 54.840 -0.003 0.000 0.878 20 L CB 1.413 43.484 42.059 0.020 0.000 1.333 20 L HN 0.946 nan 8.230 nan 0.000 0.409 21 W N 5.726 127.044 121.300 0.031 0.000 2.287 21 W HA 0.638 5.297 4.660 -0.002 0.000 0.313 21 W C -0.553 175.988 176.519 0.038 0.000 1.267 21 W CA -0.006 57.360 57.345 0.035 0.000 1.201 21 W CB 1.027 30.507 29.460 0.033 0.000 1.196 21 W HN 0.321 nan 8.180 nan 0.000 0.536 22 L N 3.843 125.224 121.223 0.264 0.000 2.342 22 L HA 0.435 4.774 4.340 -0.001 0.000 0.271 22 L C -0.307 176.713 176.870 0.250 0.000 1.008 22 L CA -1.147 53.813 54.840 0.199 0.000 0.818 22 L CB 1.792 43.921 42.059 0.116 0.000 1.296 22 L HN 0.335 nan 8.230 nan 0.000 0.427 23 N N 1.456 120.278 118.700 0.203 0.000 2.442 23 N HA 0.238 4.977 4.740 -0.001 0.000 0.274 23 N C -1.355 174.291 175.510 0.227 0.000 1.002 23 N CA -0.306 52.875 53.050 0.218 0.000 0.910 23 N CB 1.679 40.235 38.487 0.115 0.000 1.244 23 N HN 0.605 nan 8.380 nan 0.000 0.492 24 c N 4.129 122.901 118.600 0.287 0.000 2.273 24 c HA 0.863 5.432 4.570 -0.001 0.000 0.328 24 c C 0.228 174.620 174.090 0.503 0.000 1.275 24 c CA -0.210 56.313 56.329 0.323 0.000 1.704 24 c CB -1.298 41.329 42.510 0.194 0.000 2.326 24 c HN 0.741 nan 8.230 nan 0.000 0.517 25 S N 4.176 120.156 115.700 0.466 0.000 2.661 25 S HA 0.866 5.335 4.470 -0.001 0.000 0.285 25 S C -0.669 174.008 174.600 0.129 0.000 1.138 25 S CA -0.515 57.879 58.200 0.324 0.000 0.855 25 S CB 1.920 65.298 63.200 0.297 0.000 1.136 25 S HN 1.013 nan 8.310 nan 0.000 0.484 26 T N 0.147 114.500 114.554 -0.335 0.000 2.868 26 T HA 0.465 4.814 4.350 -0.001 0.000 0.306 26 T C -0.528 173.677 174.700 -0.824 0.000 1.224 26 T CA -0.547 61.165 62.100 -0.647 0.000 1.012 26 T CB 1.271 69.611 68.868 -0.879 0.000 1.221 26 T HN 0.815 nan 8.240 nan 0.000 0.499 27 N N 1.250 119.193 118.700 -1.262 0.000 2.230 27 N HA 0.070 4.810 4.740 -0.001 0.000 0.202 27 N C 0.650 175.828 175.510 -0.554 0.000 1.119 27 N CA -0.241 52.324 53.050 -0.808 0.000 0.851 27 N CB -0.905 37.090 38.487 -0.821 0.000 0.990 27 N HN 0.444 nan 8.380 nan 0.000 0.497 28 c N 2.387 120.605 118.600 -0.636 0.000 2.523 28 c HA 0.105 4.674 4.570 -0.001 0.000 0.406 28 c C -0.675 173.084 174.090 -0.552 0.000 1.449 28 c CA -0.861 55.035 56.329 -0.721 0.000 1.588 28 c CB 0.250 42.439 42.510 -0.536 0.000 2.514 28 c HN 0.325 nan 8.230 nan 0.000 0.606 29 P HA -0.100 nan 4.420 nan 0.000 0.214 29 P C -0.239 176.915 177.300 -0.244 0.000 1.163 29 P CA 1.648 64.558 63.100 -0.317 0.000 0.883 29 P CB 0.013 31.552 31.700 -0.268 0.000 0.788 30 R N -1.165 119.186 120.500 -0.249 0.000 2.547 30 R HA 0.414 4.753 4.340 -0.001 0.000 0.280 30 R C -2.786 173.420 176.300 -0.156 0.000 1.630 30 R CA -1.869 54.129 56.100 -0.170 0.000 1.470 30 R CB 0.128 30.356 30.300 -0.119 0.000 1.178 30 R HN 0.077 nan 8.270 nan 0.000 0.591 31 P HA 0.083 nan 4.420 nan 0.000 0.271 31 P C -0.309 176.988 177.300 -0.005 0.000 1.216 31 P CA -0.128 62.928 63.100 -0.073 0.000 0.771 31 P CB 1.262 32.920 31.700 -0.069 0.000 0.864 32 E N 1.430 121.646 120.200 0.026 0.000 2.276 32 E HA 0.070 4.419 4.350 -0.001 0.000 0.193 32 E C 0.700 177.321 176.600 0.034 0.000 0.983 32 E CA 0.348 56.759 56.400 0.019 0.000 0.861 32 E CB 0.414 30.124 29.700 0.018 0.000 0.817 32 E HN 0.350 nan 8.360 nan 0.000 0.485 33 R N -0.378 120.161 120.500 0.065 0.000 2.563 33 R HA 0.456 4.795 4.340 -0.001 0.000 0.262 33 R C -1.572 174.697 176.300 -0.051 0.000 1.128 33 R CA -0.273 55.848 56.100 0.035 0.000 0.969 33 R CB 1.877 32.235 30.300 0.097 0.000 1.251 33 R HN 0.114 nan 8.270 nan 0.000 0.442 34 G N 0.691 109.314 108.800 -0.295 0.000 2.696 34 G HA2 0.752 4.711 3.960 -0.001 0.000 0.295 34 G HA3 0.752 4.711 3.960 -0.001 0.000 0.295 34 G C -1.159 173.108 174.900 -1.055 0.000 1.398 34 G CA -0.341 44.219 45.100 -0.901 0.000 0.920 34 G HN 0.818 nan 8.290 nan 0.000 0.492 35 G N -1.321 106.522 108.800 -1.595 0.000 2.441 35 G HA2 0.605 4.564 3.960 -0.001 0.000 0.294 35 G HA3 0.605 4.564 3.960 -0.001 0.000 0.294 35 G C -2.340 172.110 174.900 -0.750 0.000 1.393 35 G CA -0.610 43.852 45.100 -1.063 0.000 0.796 35 G HN 1.351 nan 8.290 nan 0.000 0.494 36 L N 0.413 121.502 121.223 -0.222 0.000 2.457 36 L HA 0.716 5.055 4.340 -0.001 0.000 0.266 36 L C -0.539 176.385 176.870 0.090 0.000 0.979 36 L CA -0.651 54.176 54.840 -0.022 0.000 0.857 36 L CB 1.861 43.900 42.059 -0.034 0.000 1.213 36 L HN 0.668 nan 8.230 nan 0.000 0.418 37 E N 3.042 123.346 120.200 0.173 0.000 2.089 37 E HA 0.571 4.920 4.350 -0.001 0.000 0.284 37 E C -0.877 175.755 176.600 0.053 0.000 1.023 37 E CA 0.057 56.526 56.400 0.115 0.000 0.819 37 E CB 0.862 30.622 29.700 0.100 0.000 1.076 37 E HN 0.594 nan 8.360 nan 0.000 0.396 38 T N 1.853 116.422 114.554 0.025 0.000 2.889 38 T HA 0.240 4.589 4.350 -0.001 0.000 0.315 38 T C 0.616 175.310 174.700 -0.009 0.000 1.291 38 T CA -0.024 62.078 62.100 0.003 0.000 1.028 38 T CB 1.057 69.922 68.868 -0.005 0.000 1.235 38 T HN 0.383 nan 8.240 nan 0.000 0.491 39 S N 2.506 118.196 115.700 -0.017 0.000 2.489 39 S HA 0.230 4.700 4.470 -0.001 0.000 0.228 39 S C 0.924 175.506 174.600 -0.030 0.000 0.995 39 S CA -0.094 58.093 58.200 -0.022 0.000 0.934 39 S CB -0.644 62.542 63.200 -0.024 0.000 0.771 39 S HN 0.620 nan 8.310 nan 0.000 0.522 40 L N 2.225 123.427 121.223 -0.035 0.000 2.456 40 L HA 0.246 4.585 4.340 -0.001 0.000 0.272 40 L C 1.033 177.872 176.870 -0.052 0.000 1.189 40 L CA -0.408 54.404 54.840 -0.047 0.000 0.846 40 L CB 0.269 42.295 42.059 -0.054 0.000 1.111 40 L HN 0.209 nan 8.230 nan 0.000 0.475 41 R N 2.841 123.307 120.500 -0.057 0.000 2.590 41 R HA 0.136 4.475 4.340 -0.001 0.000 0.274 41 R C -0.238 176.011 176.300 -0.084 0.000 1.061 41 R CA -0.201 55.862 56.100 -0.061 0.000 1.081 41 R CB 0.536 30.800 30.300 -0.059 0.000 0.984 41 R HN 0.638 nan 8.270 nan 0.000 0.448 42 R N 1.504 121.953 120.500 -0.085 0.000 2.720 42 R HA 0.323 4.662 4.340 -0.001 0.000 0.272 42 R C -0.392 175.836 176.300 -0.119 0.000 0.991 42 R CA -0.886 55.142 56.100 -0.119 0.000 1.010 42 R CB 0.971 31.210 30.300 -0.102 0.000 1.141 42 R HN 0.538 nan 8.270 nan 0.000 0.494 43 N N -0.631 117.968 118.700 -0.169 0.000 2.381 43 N HA 0.222 4.961 4.740 -0.001 0.000 0.257 43 N C -1.690 173.739 175.510 -0.135 0.000 1.409 43 N CA 0.080 53.050 53.050 -0.133 0.000 0.836 43 N CB 1.608 40.016 38.487 -0.132 0.000 1.384 43 N HN 0.975 nan 8.380 nan 0.000 0.490 44 G N -0.179 108.537 108.800 -0.140 0.000 2.270 44 G HA2 0.321 4.281 3.960 -0.001 0.000 0.295 44 G HA3 0.321 4.281 3.960 -0.001 0.000 0.295 44 G C -1.449 173.440 174.900 -0.018 0.000 1.732 44 G CA -0.648 44.423 45.100 -0.048 0.000 0.909 44 G HN 0.012 nan 8.290 nan 0.000 0.730 45 T N 1.655 116.298 114.554 0.148 0.000 2.912 45 T HA 0.746 5.096 4.350 -0.001 0.000 0.299 45 T C -0.452 174.407 174.700 0.264 0.000 1.052 45 T CA -0.597 61.617 62.100 0.191 0.000 0.996 45 T CB 2.185 71.097 68.868 0.074 0.000 1.070 45 T HN 0.625 nan 8.240 nan 0.000 0.465 46 Q N 1.245 121.238 119.800 0.322 0.000 2.389 46 Q HA 0.688 5.027 4.340 -0.001 0.000 0.277 46 Q C -0.941 175.083 176.000 0.040 0.000 1.082 46 Q CA -1.011 54.945 55.803 0.256 0.000 0.810 46 Q CB 3.063 32.072 28.738 0.452 0.000 1.374 46 Q HN 0.408 nan 8.270 nan 0.000 0.422 47 R N -0.161 120.112 120.500 -0.377 0.000 2.698 47 R HA 0.759 5.098 4.340 -0.001 0.000 0.275 47 R C -0.799 174.687 176.300 -1.357 0.000 1.001 47 R CA -0.655 54.941 56.100 -0.840 0.000 0.896 47 R CB 2.239 32.304 30.300 -0.393 0.000 1.218 47 R HN 0.767 nan 8.270 nan 0.000 0.462 48 G N 0.468 108.090 108.800 -1.962 0.000 3.015 48 G HA2 0.335 4.294 3.960 -0.001 0.000 0.281 48 G HA3 0.335 4.294 3.960 -0.001 0.000 0.281 48 G C -0.005 174.494 174.900 -0.669 0.000 1.386 48 G CA -0.680 43.698 45.100 -1.204 0.000 0.959 48 G HN 0.446 nan 8.290 nan 0.000 0.522 49 L N -0.586 120.447 121.223 -0.318 0.000 2.042 49 L HA 0.085 4.425 4.340 -0.001 0.000 0.210 49 L C 2.081 178.837 176.870 -0.191 0.000 1.076 49 L CA 1.921 56.647 54.840 -0.189 0.000 0.749 49 L CB -0.235 41.759 42.059 -0.107 0.000 0.893 49 L HN 0.532 nan 8.230 nan 0.000 0.432 50 R N -0.832 119.570 120.500 -0.163 0.000 2.629 50 R HA 0.184 4.523 4.340 -0.001 0.000 0.386 50 R C -1.098 175.165 176.300 -0.062 0.000 1.071 50 R CA -0.100 55.861 56.100 -0.231 0.000 1.104 50 R CB 0.295 30.467 30.300 -0.214 0.000 1.370 50 R HN 0.480 nan 8.270 nan 0.000 0.574 51 W N -0.131 121.172 121.300 0.005 0.000 3.118 51 W HA 0.564 5.224 4.660 -0.000 0.000 0.328 51 W C -2.336 174.308 176.519 0.208 0.000 1.239 51 W CA -1.351 56.086 57.345 0.152 0.000 1.176 51 W CB 0.694 30.205 29.460 0.085 0.000 1.433 51 W HN -0.203 nan 8.180 nan 0.000 0.562 52 L N 2.889 124.426 121.223 0.524 0.000 2.476 52 L HA 0.800 5.139 4.340 -0.001 0.000 0.269 52 L C -1.238 175.899 176.870 0.445 0.000 0.965 52 L CA -0.602 54.414 54.840 0.294 0.000 0.845 52 L CB 1.344 43.444 42.059 0.068 0.000 1.259 52 L HN 0.656 nan 8.230 nan 0.000 0.403 53 A N 5.303 128.446 122.820 0.538 0.000 2.318 53 A HA 0.939 5.258 4.320 -0.001 0.000 0.324 53 A C -0.642 177.226 177.584 0.473 0.000 1.170 53 A CA -0.701 51.653 52.037 0.527 0.000 0.810 53 A CB 0.995 20.343 19.000 0.581 0.000 1.198 53 A HN 0.642 nan 8.150 nan 0.000 0.484 54 R N 1.585 122.274 120.500 0.314 0.000 2.628 54 R HA 0.314 4.653 4.340 -0.001 0.000 0.288 54 R C -1.050 175.032 176.300 -0.363 0.000 0.980 54 R CA -0.502 55.600 56.100 0.003 0.000 0.891 54 R CB 2.178 32.462 30.300 -0.026 0.000 1.188 54 R HN 0.920 nan 8.270 nan 0.000 0.450 55 Q N 3.810 123.023 119.800 -0.980 0.000 2.296 55 Q HA 0.362 4.702 4.340 -0.001 0.000 0.257 55 Q C -0.894 174.792 176.000 -0.523 0.000 0.942 55 Q CA -0.345 54.754 55.803 -1.173 0.000 0.939 55 Q CB 0.842 28.580 28.738 -1.666 0.000 1.198 55 Q HN 0.460 nan 8.270 nan 0.000 0.429 56 L N 4.510 125.523 121.223 -0.350 0.000 2.322 56 L HA 0.660 4.999 4.340 -0.001 0.000 0.279 56 L C -0.200 176.563 176.870 -0.178 0.000 1.036 56 L CA -0.959 53.760 54.840 -0.202 0.000 0.807 56 L CB 1.470 43.452 42.059 -0.127 0.000 1.226 56 L HN 0.464 nan 8.230 nan 0.000 0.433 57 V N -1.867 117.965 119.914 -0.136 0.000 3.102 57 V HA 0.566 4.685 4.120 -0.001 0.000 0.312 57 V C -0.334 175.710 176.094 -0.085 0.000 1.135 57 V CA -0.804 61.429 62.300 -0.111 0.000 1.022 57 V CB 1.695 33.453 31.823 -0.108 0.000 1.056 57 V HN 0.809 nan 8.190 nan 0.000 0.436 58 D N 0.292 120.647 120.400 -0.075 0.000 2.689 58 D HA -0.202 4.437 4.640 -0.001 0.000 0.237 58 D C -0.275 175.983 176.300 -0.071 0.000 1.148 58 D CA 1.016 54.975 54.000 -0.068 0.000 0.656 58 D CB -1.012 39.753 40.800 -0.058 0.000 1.050 58 D HN 0.711 nan 8.370 nan 0.000 0.426 59 I N 0.902 121.426 120.570 -0.078 0.000 2.363 59 I HA 0.128 4.297 4.170 -0.001 0.000 0.292 59 I C 1.803 177.869 176.117 -0.085 0.000 1.075 59 I CA -0.021 61.233 61.300 -0.077 0.000 1.333 59 I CB 0.702 38.657 38.000 -0.076 0.000 1.415 59 I HN 0.106 nan 8.210 nan 0.000 0.502 60 R N 3.557 124.013 120.500 -0.074 0.000 2.453 60 R HA 0.192 4.531 4.340 -0.001 0.000 0.233 60 R C 0.126 176.387 176.300 -0.065 0.000 0.895 60 R CA -0.205 55.850 56.100 -0.074 0.000 1.028 60 R CB 0.609 30.871 30.300 -0.064 0.000 1.255 60 R HN 0.590 nan 8.270 nan 0.000 0.571 61 E N 1.722 121.887 120.200 -0.059 0.000 2.383 61 E HA 0.033 4.382 4.350 -0.001 0.000 0.264 61 E C -1.887 174.678 176.600 -0.058 0.000 1.050 61 E CA -1.718 54.650 56.400 -0.053 0.000 0.896 61 E CB 0.895 30.566 29.700 -0.048 0.000 0.982 61 E HN -0.127 nan 8.360 nan 0.000 0.424 62 P HA -0.177 nan 4.420 nan 0.000 0.216 62 P C -0.138 177.116 177.300 -0.077 0.000 1.153 62 P CA 1.484 64.555 63.100 -0.049 0.000 0.858 62 P CB 0.317 31.997 31.700 -0.033 0.000 0.789 63 E N -1.986 118.171 120.200 -0.072 0.000 2.308 63 E HA 0.432 4.781 4.350 -0.001 0.000 0.275 63 E C -1.422 175.138 176.600 -0.066 0.000 0.890 63 E CA -0.568 55.780 56.400 -0.086 0.000 0.754 63 E CB 1.885 31.538 29.700 -0.077 0.000 1.207 63 E HN -0.273 nan 8.360 nan 0.000 0.426 64 T N 2.550 117.063 114.554 -0.068 0.000 2.923 64 T HA 0.317 4.666 4.350 -0.001 0.000 0.311 64 T C -1.680 172.996 174.700 -0.040 0.000 1.183 64 T CA -0.475 61.597 62.100 -0.048 0.000 1.020 64 T CB 1.574 70.416 68.868 -0.043 0.000 1.165 64 T HN 0.445 nan 8.240 nan 0.000 0.482 65 Q N 3.506 123.292 119.800 -0.024 0.000 2.558 65 Q HA 0.327 4.666 4.340 -0.001 0.000 0.252 65 Q C -2.581 173.421 176.000 0.004 0.000 1.015 65 Q CA -1.889 53.907 55.803 -0.011 0.000 0.720 65 Q CB 1.605 30.339 28.738 -0.008 0.000 1.215 65 Q HN 0.387 nan 8.270 nan 0.000 0.500 66 P HA -0.007 nan 4.420 nan 0.000 0.268 66 P C -0.723 176.606 177.300 0.050 0.000 1.205 66 P CA -0.119 62.997 63.100 0.026 0.000 0.771 66 P CB 0.760 32.475 31.700 0.025 0.000 0.858 67 V N 3.257 123.213 119.914 0.071 0.000 2.328 67 V HA 0.185 4.304 4.120 -0.001 0.000 0.278 67 V C 0.481 176.678 176.094 0.173 0.000 1.021 67 V CA -0.656 61.709 62.300 0.108 0.000 0.838 67 V CB 1.039 32.916 31.823 0.090 0.000 0.999 67 V HN 0.767 nan 8.190 nan 0.000 0.447 68 c N 7.930 126.622 118.600 0.153 0.000 2.452 68 c HA 0.872 5.441 4.570 -0.001 0.000 0.379 68 c C -0.286 173.926 174.090 0.203 0.000 1.275 68 c CA -0.537 55.862 56.329 0.117 0.000 2.056 68 c CB -0.685 41.896 42.510 0.119 0.000 2.506 68 c HN 0.854 nan 8.230 nan 0.000 0.560 69 F N 3.333 123.215 119.950 -0.114 0.000 2.619 69 F HA 0.861 5.387 4.527 -0.002 0.000 0.308 69 F C -1.711 173.882 175.800 -0.346 0.000 1.097 69 F CA -1.768 56.179 58.000 -0.089 0.000 0.953 69 F CB 0.836 39.801 39.000 -0.057 0.000 1.287 69 F HN 0.481 nan 8.300 nan 0.000 0.446 70 F N 1.423 121.440 119.950 0.111 0.000 2.556 70 F HA 0.620 5.146 4.527 -0.002 0.000 0.314 70 F C -0.145 175.730 175.800 0.125 0.000 1.106 70 F CA -0.917 57.098 58.000 0.025 0.000 0.911 70 F CB 2.123 41.099 39.000 -0.040 0.000 1.190 70 F HN 0.579 nan 8.300 nan 0.000 0.448 71 R N 1.829 122.494 120.500 0.275 0.000 2.298 71 R HA 0.521 4.860 4.340 -0.001 0.000 0.310 71 R C -1.444 174.921 176.300 0.109 0.000 1.068 71 R CA -0.062 56.147 56.100 0.181 0.000 0.957 71 R CB 0.661 31.047 30.300 0.144 0.000 1.003 71 R HN 0.740 nan 8.270 nan 0.000 0.454 72 c N 5.598 124.238 118.600 0.067 0.000 2.407 72 c HA 0.733 5.302 4.570 -0.001 0.000 0.328 72 c C 0.798 174.883 174.090 -0.009 0.000 1.137 72 c CA 0.599 56.914 56.329 -0.024 0.000 1.390 72 c CB -0.844 41.620 42.510 -0.076 0.000 1.989 72 c HN 1.126 nan 8.230 nan 0.000 0.432 73 A N 5.637 128.440 122.820 -0.028 0.000 5.308 73 A HA -0.303 4.016 4.320 -0.001 0.000 0.321 73 A C 1.428 179.026 177.584 0.024 0.000 1.849 73 A CA 1.921 53.957 52.037 -0.001 0.000 0.713 73 A CB -1.286 17.723 19.000 0.014 0.000 1.360 73 A HN 0.844 nan 8.150 nan 0.000 0.384 74 R N 0.257 120.779 120.500 0.037 0.000 2.317 74 R HA 0.155 4.494 4.340 -0.001 0.000 0.208 74 R C 0.210 176.539 176.300 0.049 0.000 0.914 74 R CA 0.136 56.259 56.100 0.039 0.000 1.060 74 R CB 0.150 30.471 30.300 0.036 0.000 1.015 74 R HN 0.449 nan 8.270 nan 0.000 0.498 75 R N 0.331 120.870 120.500 0.065 0.000 2.711 75 R HA 0.304 4.643 4.340 -0.001 0.000 0.284 75 R C -0.552 175.806 176.300 0.097 0.000 0.968 75 R CA -0.459 55.689 56.100 0.080 0.000 0.924 75 R CB 1.919 32.281 30.300 0.103 0.000 1.162 75 R HN -0.176 nan 8.270 nan 0.000 0.465 76 T N 3.578 118.192 114.554 0.100 0.000 2.744 76 T HA 0.398 4.748 4.350 -0.001 0.000 0.291 76 T C 0.323 175.121 174.700 0.164 0.000 0.957 76 T CA -0.499 61.684 62.100 0.137 0.000 1.002 76 T CB 0.532 69.453 68.868 0.088 0.000 0.919 76 T HN 0.193 nan 8.240 nan 0.000 0.468 77 L N 4.830 126.185 121.223 0.220 0.000 2.289 77 L HA 0.561 4.900 4.340 -0.001 0.000 0.285 77 L C 0.386 177.426 176.870 0.283 0.000 1.049 77 L CA -0.720 54.264 54.840 0.240 0.000 0.804 77 L CB 0.891 43.098 42.059 0.247 0.000 1.195 77 L HN 0.676 nan 8.230 nan 0.000 0.428 78 Q N 2.838 122.785 119.800 0.245 0.000 2.456 78 Q HA 0.922 5.261 4.340 -0.001 0.000 0.283 78 Q C -1.672 174.457 176.000 0.215 0.000 1.084 78 Q CA -1.097 54.852 55.803 0.244 0.000 0.801 78 Q CB 2.824 31.678 28.738 0.194 0.000 1.434 78 Q HN 0.617 nan 8.270 nan 0.000 0.419 79 A N 1.250 124.191 122.820 0.202 0.000 2.515 79 A HA 0.782 5.101 4.320 -0.001 0.000 0.298 79 A C -1.483 176.176 177.584 0.125 0.000 1.059 79 A CA -0.794 51.339 52.037 0.160 0.000 0.698 79 A CB 2.145 21.254 19.000 0.181 0.000 1.289 79 A HN 0.700 nan 8.150 nan 0.000 0.404 80 R N 0.882 121.437 120.500 0.091 0.000 2.599 80 R HA 0.614 4.953 4.340 -0.001 0.000 0.295 80 R C 0.155 176.487 176.300 0.053 0.000 0.963 80 R CA -0.087 56.053 56.100 0.067 0.000 0.883 80 R CB 1.992 32.323 30.300 0.051 0.000 1.171 80 R HN 1.017 nan 8.270 nan 0.000 0.450 81 G N 1.997 110.823 108.800 0.043 0.000 2.667 81 G HA2 0.569 4.528 3.960 -0.001 0.000 0.310 81 G HA3 0.569 4.528 3.960 -0.001 0.000 0.310 81 G C -1.748 173.155 174.900 0.006 0.000 1.259 81 G CA -0.537 44.580 45.100 0.030 0.000 1.019 81 G HN 0.421 nan 8.290 nan 0.000 0.496 82 L N -0.115 121.102 121.223 -0.010 0.000 2.439 82 L HA 0.632 4.971 4.340 -0.001 0.000 0.270 82 L C -1.098 175.731 176.870 -0.068 0.000 0.972 82 L CA -0.536 54.277 54.840 -0.044 0.000 0.836 82 L CB 1.602 43.627 42.059 -0.056 0.000 1.255 82 L HN 0.402 nan 8.230 nan 0.000 0.404 83 I N 5.272 125.792 120.570 -0.082 0.000 2.355 83 I HA 0.482 4.651 4.170 -0.001 0.000 0.288 83 I C -0.071 175.942 176.117 -0.173 0.000 0.999 83 I CA -0.546 60.692 61.300 -0.104 0.000 1.163 83 I CB 1.126 39.089 38.000 -0.062 0.000 1.316 83 I HN 0.516 nan 8.210 nan 0.000 0.454 84 R N 3.668 123.979 120.500 -0.314 0.000 2.540 84 R HA 0.584 4.923 4.340 -0.001 0.000 0.287 84 R C -0.226 175.908 176.300 -0.276 0.000 0.980 84 R CA -0.640 55.192 56.100 -0.446 0.000 0.966 84 R CB 2.001 31.695 30.300 -1.010 0.000 1.106 84 R HN 0.622 nan 8.270 nan 0.000 0.480 85 T N -0.488 113.997 114.554 -0.116 0.000 2.925 85 T HA 0.629 4.978 4.350 -0.001 0.000 0.285 85 T C -0.274 174.557 174.700 0.218 0.000 1.021 85 T CA -0.820 61.287 62.100 0.011 0.000 1.042 85 T CB 0.912 69.731 68.868 -0.081 0.000 1.037 85 T HN 0.469 nan 8.240 nan 0.000 0.481 86 F N -0.194 119.852 119.950 0.161 0.000 2.579 86 F HA 0.840 5.366 4.527 -0.001 0.000 0.324 86 F C -0.582 175.187 175.800 -0.051 0.000 1.058 86 F CA -1.378 56.672 58.000 0.082 0.000 0.944 86 F CB 1.976 41.000 39.000 0.041 0.000 1.245 86 F HN 0.633 nan 8.300 nan 0.000 0.477 87 Q N 2.612 122.460 119.800 0.081 0.000 2.290 87 Q HA 0.414 4.753 4.340 -0.001 0.000 0.269 87 Q C -1.038 174.963 176.000 0.002 0.000 1.016 87 Q CA -0.544 55.229 55.803 -0.050 0.000 0.754 87 Q CB 1.543 30.252 28.738 -0.048 0.000 1.247 87 Q HN 0.820 nan 8.270 nan 0.000 0.451 88 R N 3.842 124.299 120.500 -0.072 0.000 2.811 88 R HA 0.158 4.497 4.340 -0.001 0.000 0.265 88 R C -1.811 174.483 176.300 -0.010 0.000 1.026 88 R CA -1.030 55.019 56.100 -0.085 0.000 1.142 88 R CB 0.093 30.327 30.300 -0.109 0.000 1.027 88 R HN 0.542 nan 8.270 nan 0.000 0.465 89 P HA -0.012 nan 4.420 nan 0.000 0.230 89 P C -0.656 176.663 177.300 0.031 0.000 1.791 89 P CA 0.049 63.169 63.100 0.033 0.000 1.020 89 P CB 0.094 31.827 31.700 0.055 0.000 1.977 90 D N 1.219 121.627 120.400 0.014 0.000 2.269 90 D HA -0.137 4.502 4.640 -0.001 0.000 0.208 90 D C 0.262 176.570 176.300 0.013 0.000 0.963 90 D CA 0.822 54.830 54.000 0.014 0.000 0.864 90 D CB -0.014 40.785 40.800 -0.001 0.000 0.936 90 D HN 0.265 nan 8.370 nan 0.000 0.505 91 R N 0.010 120.516 120.500 0.008 0.000 2.388 91 R HA 0.574 4.913 4.340 -0.001 0.000 0.314 91 R C -1.324 174.983 176.300 0.012 0.000 0.959 91 R CA -0.551 55.554 56.100 0.008 0.000 0.851 91 R CB 2.620 32.921 30.300 0.001 0.000 1.168 91 R HN -0.140 nan 8.270 nan 0.000 0.472 92 V N 2.922 122.848 119.914 0.020 0.000 2.443 92 V HA 0.365 4.484 4.120 -0.001 0.000 0.293 92 V C -0.492 175.618 176.094 0.027 0.000 1.021 92 V CA -0.760 61.556 62.300 0.026 0.000 0.848 92 V CB 1.777 33.621 31.823 0.035 0.000 0.998 92 V HN 0.728 nan 8.190 nan 0.000 0.424 93 E N 3.666 123.882 120.200 0.027 0.000 2.241 93 E HA 0.518 4.867 4.350 -0.001 0.000 0.263 93 E C -1.296 175.326 176.600 0.036 0.000 0.882 93 E CA -0.801 55.616 56.400 0.028 0.000 0.769 93 E CB 2.747 32.459 29.700 0.019 0.000 1.185 93 E HN 0.510 nan 8.360 nan 0.000 0.415 94 L N 3.906 125.155 121.223 0.043 0.000 2.276 94 L HA 0.335 4.674 4.340 -0.001 0.000 0.286 94 L C -0.459 176.435 176.870 0.040 0.000 1.061 94 L CA -0.290 54.582 54.840 0.052 0.000 0.807 94 L CB 0.669 42.771 42.059 0.072 0.000 1.177 94 L HN 0.562 nan 8.230 nan 0.000 0.429 95 M N 5.813 125.436 119.600 0.038 0.000 2.252 95 M HA 0.191 4.670 4.480 -0.001 0.000 0.333 95 M C -1.962 174.352 176.300 0.023 0.000 1.111 95 M CA -1.515 53.802 55.300 0.029 0.000 1.140 95 M CB -0.416 32.202 32.600 0.030 0.000 1.538 95 M HN 0.390 nan 8.290 nan 0.000 0.448 96 P HA 0.145 nan 4.420 nan 0.000 0.267 96 P C -0.549 176.743 177.300 -0.013 0.000 1.200 96 P CA 0.062 63.160 63.100 -0.004 0.000 0.772 96 P CB 0.366 32.063 31.700 -0.006 0.000 0.855 97 L N 4.185 125.376 121.223 -0.052 0.000 2.439 97 L HA 0.425 4.764 4.340 -0.001 0.000 0.259 97 L C -1.820 174.986 176.870 -0.107 0.000 1.129 97 L CA -2.180 52.594 54.840 -0.110 0.000 0.803 97 L CB -0.090 41.832 42.059 -0.228 0.000 1.161 97 L HN 0.236 nan 8.230 nan 0.000 0.462 98 P HA 0.119 nan 4.420 nan 0.000 0.268 98 P C -2.096 175.148 177.300 -0.093 0.000 1.205 98 P CA -0.958 62.106 63.100 -0.059 0.000 0.771 98 P CB 0.063 31.750 31.700 -0.021 0.000 0.858 99 P HA -0.137 nan 4.420 nan 0.000 0.216 99 P C -0.581 176.565 177.300 -0.257 0.000 1.157 99 P CA 1.466 64.510 63.100 -0.093 0.000 0.880 99 P CB 0.064 31.805 31.700 0.067 0.000 0.791 100 W N -1.487 119.831 121.300 0.030 0.000 2.957 100 W HA 0.472 5.131 4.660 -0.001 0.000 0.336 100 W C -0.449 176.199 176.519 0.214 0.000 1.087 100 W CA -0.558 56.860 57.345 0.121 0.000 1.235 100 W CB 1.468 30.947 29.460 0.032 0.000 1.399 100 W HN -0.350 nan 8.180 nan 0.000 0.480 101 Q N 4.789 124.820 119.800 0.384 0.000 2.333 101 Q HA 0.501 4.840 4.340 -0.001 0.000 0.265 101 Q C -2.572 173.470 176.000 0.069 0.000 0.989 101 Q CA -2.501 53.395 55.803 0.156 0.000 0.842 101 Q CB 1.768 30.419 28.738 -0.145 0.000 1.262 101 Q HN 0.011 nan 8.270 nan 0.000 0.451 102 P HA -0.036 nan 4.420 nan 0.000 0.264 102 P C -0.749 176.410 177.300 -0.234 0.000 1.193 102 P CA -0.070 62.728 63.100 -0.504 0.000 0.763 102 P CB 0.584 32.096 31.700 -0.314 0.000 0.810 103 V N 3.649 123.410 119.914 -0.254 0.000 2.763 103 V HA 0.231 4.350 4.120 -0.001 0.000 0.306 103 V C 1.739 177.796 176.094 -0.062 0.000 1.059 103 V CA 1.764 64.013 62.300 -0.085 0.000 1.138 103 V CB -0.229 31.559 31.823 -0.060 0.000 0.940 103 V HN 1.022 nan 8.190 nan 0.000 0.489 104 G N 3.323 112.122 108.800 -0.001 0.000 2.179 104 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.260 104 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.260 104 G C 0.062 174.966 174.900 0.007 0.000 0.977 104 G CA 0.336 45.437 45.100 0.002 0.000 0.641 104 G HN 0.682 nan 8.290 nan 0.000 0.533 105 E N 0.249 120.460 120.200 0.018 0.000 2.222 105 E HA 0.431 4.780 4.350 -0.001 0.000 0.267 105 E C -0.299 176.354 176.600 0.088 0.000 0.963 105 E CA -1.032 55.390 56.400 0.036 0.000 0.837 105 E CB 0.734 30.448 29.700 0.024 0.000 1.183 105 E HN 0.187 nan 8.360 nan 0.000 0.403 106 N N 1.201 119.938 118.700 0.060 0.000 2.513 106 N HA 0.323 5.062 4.740 -0.001 0.000 0.274 106 N C -0.760 174.828 175.510 0.131 0.000 1.189 106 N CA 0.081 53.149 53.050 0.031 0.000 0.975 106 N CB 0.578 39.043 38.487 -0.037 0.000 1.157 106 N HN 0.313 nan 8.380 nan 0.000 0.465 107 F N -2.220 117.702 119.950 -0.047 0.000 2.650 107 F HA 0.603 5.129 4.527 -0.002 0.000 0.320 107 F C -0.336 175.423 175.800 -0.070 0.000 1.091 107 F CA -1.008 56.956 58.000 -0.060 0.000 0.962 107 F CB 0.722 39.669 39.000 -0.088 0.000 1.363 107 F HN 0.044 nan 8.300 nan 0.000 0.482 108 T N 2.910 117.484 114.554 0.033 0.000 2.767 108 T HA 0.557 4.906 4.350 -0.001 0.000 0.284 108 T C -0.498 174.206 174.700 0.006 0.000 0.973 108 T CA -0.421 61.644 62.100 -0.059 0.000 0.996 108 T CB 0.987 69.856 68.868 0.001 0.000 0.927 108 T HN 0.513 nan 8.240 nan 0.000 0.456 109 L N 2.755 123.927 121.223 -0.086 0.000 2.282 109 L HA 0.588 4.927 4.340 -0.001 0.000 0.288 109 L C 0.302 177.180 176.870 0.013 0.000 1.033 109 L CA -0.515 54.321 54.840 -0.006 0.000 0.807 109 L CB 1.593 43.641 42.059 -0.018 0.000 1.209 109 L HN 0.563 nan 8.230 nan 0.000 0.423 110 S N 2.840 118.563 115.700 0.038 0.000 2.605 110 S HA 0.337 4.806 4.470 -0.001 0.000 0.308 110 S C -0.944 173.688 174.600 0.052 0.000 1.113 110 S CA -0.516 57.709 58.200 0.041 0.000 1.049 110 S CB 1.187 64.408 63.200 0.035 0.000 1.001 110 S HN 0.692 nan 8.310 nan 0.000 0.480 111 c N 6.479 125.116 118.600 0.062 0.000 2.273 111 c HA 0.667 5.236 4.570 -0.001 0.000 0.328 111 c C -0.076 174.045 174.090 0.052 0.000 1.275 111 c CA -0.523 55.843 56.329 0.063 0.000 1.704 111 c CB -0.715 41.842 42.510 0.079 0.000 2.326 111 c HN 0.944 nan 8.230 nan 0.000 0.517 112 R N 4.315 124.836 120.500 0.035 0.000 2.494 112 R HA 0.651 4.991 4.340 -0.001 0.000 0.305 112 R C -1.272 175.032 176.300 0.006 0.000 0.959 112 R CA -0.583 55.527 56.100 0.017 0.000 0.864 112 R CB 1.897 32.205 30.300 0.013 0.000 1.159 112 R HN 0.535 nan 8.270 nan 0.000 0.446 113 V N 4.556 124.459 119.914 -0.017 0.000 2.383 113 V HA 0.208 4.327 4.120 -0.001 0.000 0.261 113 V C -2.149 173.920 176.094 -0.042 0.000 0.987 113 V CA -1.619 60.666 62.300 -0.025 0.000 0.853 113 V CB 1.028 32.832 31.823 -0.032 0.000 1.095 113 V HN 0.679 nan 8.190 nan 0.000 0.461 114 P HA 0.263 nan 4.420 nan 0.000 0.271 114 P C 1.093 178.372 177.300 -0.034 0.000 1.216 114 P CA 1.249 64.330 63.100 -0.032 0.000 0.771 114 P CB 1.456 33.144 31.700 -0.021 0.000 0.864 115 G N 1.887 110.663 108.800 -0.039 0.000 2.304 115 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 115 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 115 G C 0.481 175.361 174.900 -0.032 0.000 1.014 115 G CA 0.240 45.319 45.100 -0.035 0.000 0.619 115 G HN 0.900 nan 8.290 nan 0.000 0.525 116 A N 0.209 123.009 122.820 -0.033 0.000 2.425 116 A HA 0.807 5.126 4.320 -0.001 0.000 0.242 116 A C 1.103 178.681 177.584 -0.009 0.000 1.077 116 A CA 1.463 53.490 52.037 -0.016 0.000 0.781 116 A CB 0.608 19.600 19.000 -0.013 0.000 1.020 116 A HN 2.411 nan 8.150 nan 0.000 0.494 117 G N 0.502 109.325 108.800 0.037 0.000 2.327 117 G HA2 0.443 4.402 3.960 -0.001 0.000 0.291 117 G HA3 0.443 4.402 3.960 -0.001 0.000 0.291 117 G C -3.488 171.504 174.900 0.153 0.000 1.290 117 G CA -0.469 44.669 45.100 0.063 0.000 0.857 117 G HN 0.604 nan 8.290 nan 0.000 0.520 118 P HA 0.105 nan 4.420 nan 0.000 0.265 118 P C 0.807 178.156 177.300 0.082 0.000 1.187 118 P CA -0.070 63.108 63.100 0.130 0.000 0.766 118 P CB 1.010 32.819 31.700 0.182 0.000 0.820 119 R N 3.452 123.974 120.500 0.037 0.000 2.091 119 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 119 R C 1.968 178.314 176.300 0.077 0.000 1.136 119 R CA 1.856 57.947 56.100 -0.016 0.000 0.959 119 R CB -0.817 29.448 30.300 -0.059 0.000 0.856 119 R HN 0.527 nan 8.270 nan 0.000 0.437 120 A N -0.144 122.748 122.820 0.121 0.000 2.076 120 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 120 A C 1.868 179.547 177.584 0.159 0.000 1.160 120 A CA 1.807 53.939 52.037 0.157 0.000 0.653 120 A CB -0.184 18.898 19.000 0.136 0.000 0.801 120 A HN 0.394 nan 8.150 nan 0.000 0.455 121 S N -0.931 114.855 115.700 0.144 0.000 2.575 121 S HA 0.330 4.799 4.470 -0.001 0.000 0.215 121 S C 0.342 175.015 174.600 0.121 0.000 0.966 121 S CA -0.273 58.005 58.200 0.130 0.000 0.911 121 S CB -0.158 63.119 63.200 0.128 0.000 0.780 121 S HN 0.437 nan 8.310 nan 0.000 0.514 122 L N 1.908 123.212 121.223 0.136 0.000 2.334 122 L HA 0.406 4.745 4.340 -0.001 0.000 0.277 122 L C -0.131 176.898 176.870 0.265 0.000 1.075 122 L CA -0.082 54.842 54.840 0.139 0.000 0.804 122 L CB 1.425 43.493 42.059 0.014 0.000 1.174 122 L HN -0.035 nan 8.230 nan 0.000 0.438 123 T N 3.853 118.533 114.554 0.209 0.000 2.841 123 T HA 0.568 4.917 4.350 -0.001 0.000 0.285 123 T C -0.668 174.153 174.700 0.202 0.000 0.991 123 T CA -0.477 61.754 62.100 0.218 0.000 0.966 123 T CB 1.480 70.416 68.868 0.114 0.000 0.962 123 T HN 0.072 nan 8.240 nan 0.000 0.438 124 L N 3.010 124.394 121.223 0.267 0.000 2.334 124 L HA 0.710 5.049 4.340 -0.001 0.000 0.276 124 L C 0.340 177.287 176.870 0.128 0.000 1.014 124 L CA -0.201 54.762 54.840 0.205 0.000 0.815 124 L CB 1.964 44.197 42.059 0.290 0.000 1.268 124 L HN 0.650 nan 8.230 nan 0.000 0.428 125 T N 3.470 118.081 114.554 0.095 0.000 2.886 125 T HA 0.637 4.986 4.350 -0.001 0.000 0.292 125 T C -0.552 174.191 174.700 0.072 0.000 1.012 125 T CA -0.512 61.629 62.100 0.067 0.000 0.982 125 T CB 1.311 70.209 68.868 0.050 0.000 1.018 125 T HN 0.238 nan 8.240 nan 0.000 0.451 126 L N 3.502 124.768 121.223 0.070 0.000 2.295 126 L HA 0.633 4.972 4.340 -0.001 0.000 0.285 126 L C -0.909 176.014 176.870 0.088 0.000 1.035 126 L CA -0.856 54.040 54.840 0.094 0.000 0.806 126 L CB 1.050 43.169 42.059 0.101 0.000 1.214 126 L HN 0.389 nan 8.230 nan 0.000 0.426 127 L N 3.787 125.066 121.223 0.093 0.000 2.354 127 L HA 0.592 4.931 4.340 -0.001 0.000 0.269 127 L C -0.241 176.608 176.870 -0.036 0.000 1.005 127 L CA -0.444 54.414 54.840 0.030 0.000 0.819 127 L CB 2.037 44.098 42.059 0.004 0.000 1.311 127 L HN 0.486 nan 8.230 nan 0.000 0.423 128 R N 1.542 121.936 120.500 -0.177 0.000 2.360 128 R HA 0.609 4.948 4.340 -0.001 0.000 0.318 128 R C 0.481 176.593 176.300 -0.314 0.000 0.950 128 R CA 0.437 56.218 56.100 -0.531 0.000 0.837 128 R CB 1.090 31.034 30.300 -0.593 0.000 1.165 128 R HN 0.826 nan 8.270 nan 0.000 0.458 129 G N 2.889 111.515 108.800 -0.291 0.000 2.611 129 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.301 129 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.301 129 G C 0.520 175.359 174.900 -0.101 0.000 1.233 129 G CA 0.332 45.337 45.100 -0.159 0.000 0.993 129 G HN 0.792 nan 8.290 nan 0.000 0.553 130 A N -0.080 122.697 122.820 -0.072 0.000 2.275 130 A HA 0.468 4.787 4.320 -0.001 0.000 0.212 130 A C 1.256 178.815 177.584 -0.041 0.000 1.201 130 A CA 1.533 53.543 52.037 -0.046 0.000 0.843 130 A CB -0.032 18.947 19.000 -0.034 0.000 0.873 130 A HN 0.730 nan 8.150 nan 0.000 0.492 131 Q N 1.279 121.046 119.800 -0.054 0.000 2.279 131 Q HA 0.173 4.512 4.340 -0.001 0.000 0.256 131 Q C -0.939 175.044 176.000 -0.027 0.000 0.937 131 Q CA -0.201 55.579 55.803 -0.039 0.000 0.933 131 Q CB 0.482 29.194 28.738 -0.044 0.000 1.189 131 Q HN 0.526 nan 8.270 nan 0.000 0.417 132 E N 4.820 125.014 120.200 -0.010 0.000 2.180 132 E HA 0.044 4.393 4.350 -0.001 0.000 0.283 132 E C 0.441 177.048 176.600 0.010 0.000 1.061 132 E CA -0.079 56.323 56.400 0.004 0.000 0.861 132 E CB 0.939 30.642 29.700 0.005 0.000 1.056 132 E HN 0.665 nan 8.360 nan 0.000 0.407 133 L N 2.972 124.211 121.223 0.026 0.000 2.168 133 L HA 0.152 4.491 4.340 -0.001 0.000 0.203 133 L C 0.645 177.528 176.870 0.021 0.000 1.078 133 L CA 0.708 55.569 54.840 0.034 0.000 0.780 133 L CB 0.243 42.346 42.059 0.072 0.000 0.939 133 L HN 0.506 nan 8.230 nan 0.000 0.451 134 I N -0.289 120.295 120.570 0.023 0.000 2.607 134 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 134 I C -0.675 175.449 176.117 0.011 0.000 1.129 134 I CA -0.293 61.012 61.300 0.008 0.000 1.042 134 I CB 2.237 40.239 38.000 0.004 0.000 1.242 134 I HN 0.085 nan 8.210 nan 0.000 0.421 135 R N 5.078 125.575 120.500 -0.005 0.000 2.513 135 R HA 0.618 4.957 4.340 -0.001 0.000 0.301 135 R C -1.020 175.257 176.300 -0.040 0.000 0.968 135 R CA -0.701 55.396 56.100 -0.004 0.000 0.872 135 R CB 2.096 32.395 30.300 -0.002 0.000 1.177 135 R HN 0.711 nan 8.270 nan 0.000 0.444 136 R N 2.863 123.331 120.500 -0.053 0.000 2.483 136 R HA 0.216 4.555 4.340 -0.001 0.000 0.303 136 R C -1.304 174.880 176.300 -0.194 0.000 0.987 136 R CA -0.313 55.677 56.100 -0.183 0.000 0.881 136 R CB 2.003 32.117 30.300 -0.310 0.000 1.177 136 R HN 0.611 nan 8.270 nan 0.000 0.451 137 S N 3.239 118.842 115.700 -0.162 0.000 2.565 137 S HA 0.242 4.711 4.470 -0.001 0.000 0.274 137 S C 0.137 174.610 174.600 -0.211 0.000 1.309 137 S CA -0.392 57.771 58.200 -0.062 0.000 1.043 137 S CB 0.383 63.573 63.200 -0.016 0.000 0.939 137 S HN 0.545 nan 8.310 nan 0.000 0.504 138 F N 2.890 122.856 119.950 0.027 0.000 2.639 138 F HA 0.397 4.923 4.527 -0.001 0.000 0.300 138 F C 1.420 177.240 175.800 0.032 0.000 1.109 138 F CA -0.175 57.843 58.000 0.029 0.000 1.335 138 F CB -0.548 38.471 39.000 0.033 0.000 1.014 138 F HN 0.688 nan 8.300 nan 0.000 0.537 139 A N 0.382 123.282 122.820 0.133 0.000 2.598 139 A HA 0.317 4.636 4.320 -0.001 0.000 0.239 139 A C 1.620 179.253 177.584 0.081 0.000 1.032 139 A CA 1.132 53.226 52.037 0.095 0.000 0.760 139 A CB -0.717 18.315 19.000 0.052 0.000 0.946 139 A HN 1.100 nan 8.150 nan 0.000 0.512 140 G N 1.146 109.997 108.800 0.084 0.000 2.175 140 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.244 140 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.244 140 G C 0.106 175.053 174.900 0.079 0.000 0.982 140 G CA 0.311 45.452 45.100 0.068 0.000 0.641 140 G HN 0.858 nan 8.290 nan 0.000 0.527 141 E N 1.217 121.482 120.200 0.110 0.000 2.409 141 E HA 0.337 4.686 4.350 -0.001 0.000 0.257 141 E C -2.043 174.604 176.600 0.078 0.000 1.150 141 E CA -1.245 55.218 56.400 0.106 0.000 0.942 141 E CB 0.235 30.020 29.700 0.142 0.000 0.979 141 E HN 0.211 nan 8.360 nan 0.000 0.447 142 P HA 0.032 nan 4.420 nan 0.000 0.269 142 P C -1.872 175.455 177.300 0.045 0.000 1.209 142 P CA -0.899 62.228 63.100 0.045 0.000 0.776 142 P CB -0.005 31.714 31.700 0.032 0.000 0.876 143 P HA -0.116 nan 4.420 nan 0.000 0.218 143 P C 0.792 178.105 177.300 0.021 0.000 1.148 143 P CA 1.548 64.670 63.100 0.037 0.000 0.822 143 P CB 0.206 31.918 31.700 0.021 0.000 0.784 144 R N -0.612 119.893 120.500 0.009 0.000 2.317 144 R HA 0.331 4.670 4.340 -0.001 0.000 0.208 144 R C 0.906 177.207 176.300 0.003 0.000 0.914 144 R CA -0.192 55.907 56.100 -0.003 0.000 1.060 144 R CB 0.027 30.320 30.300 -0.012 0.000 1.015 144 R HN 0.104 nan 8.270 nan 0.000 0.498 145 A N 1.890 124.717 122.820 0.013 0.000 2.440 145 A HA 0.324 4.643 4.320 -0.001 0.000 0.251 145 A C -0.036 177.545 177.584 -0.005 0.000 1.089 145 A CA -0.064 51.976 52.037 0.005 0.000 0.779 145 A CB 0.416 19.425 19.000 0.015 0.000 1.022 145 A HN 0.058 nan 8.150 nan 0.000 0.492 146 R N 0.634 121.120 120.500 -0.023 0.000 2.795 146 R HA 0.742 5.081 4.340 -0.001 0.000 0.275 146 R C 0.160 176.421 176.300 -0.066 0.000 0.981 146 R CA 0.221 56.300 56.100 -0.035 0.000 0.917 146 R CB 1.385 31.671 30.300 -0.023 0.000 1.202 146 R HN 2.076 nan 8.270 nan 0.000 0.469 147 G N 0.131 108.878 108.800 -0.090 0.000 2.758 147 G HA2 0.245 4.204 3.960 -0.001 0.000 0.686 147 G HA3 0.245 4.204 3.960 -0.001 0.000 0.686 147 G C -1.217 173.552 174.900 -0.219 0.000 1.389 147 G CA -0.372 44.658 45.100 -0.117 0.000 0.845 147 G HN 0.890 nan 8.290 nan 0.000 0.572 148 A N -0.580 122.094 122.820 -0.243 0.000 2.604 148 A HA 0.952 5.271 4.320 -0.001 0.000 0.295 148 A C -0.740 176.743 177.584 -0.168 0.000 1.067 148 A CA 0.113 51.907 52.037 -0.404 0.000 0.683 148 A CB 2.040 20.474 19.000 -0.943 0.000 1.281 148 A HN 2.150 nan 8.150 nan 0.000 0.407 149 V N 1.142 121.028 119.914 -0.047 0.000 2.789 149 V HA 0.706 4.825 4.120 -0.001 0.000 0.311 149 V C -1.324 174.899 176.094 0.216 0.000 1.073 149 V CA -0.508 61.835 62.300 0.072 0.000 0.921 149 V CB 1.741 33.599 31.823 0.057 0.000 1.009 149 V HN 0.996 nan 8.190 nan 0.000 0.426 150 L N 4.175 125.504 121.223 0.177 0.000 2.404 150 L HA 0.801 5.140 4.340 -0.001 0.000 0.272 150 L C -0.336 176.587 176.870 0.089 0.000 0.980 150 L CA 0.414 55.356 54.840 0.170 0.000 0.836 150 L CB 1.919 44.090 42.059 0.186 0.000 1.238 150 L HN 0.732 nan 8.230 nan 0.000 0.408 151 T N 3.980 118.569 114.554 0.059 0.000 2.856 151 T HA 0.955 5.304 4.350 -0.001 0.000 0.283 151 T C -0.703 173.995 174.700 -0.003 0.000 1.008 151 T CA -0.312 61.803 62.100 0.025 0.000 0.997 151 T CB 1.690 70.571 68.868 0.022 0.000 0.992 151 T HN 0.848 nan 8.240 nan 0.000 0.454 152 A N 1.951 124.752 122.820 -0.033 0.000 2.549 152 A HA 0.765 5.084 4.320 -0.001 0.000 0.297 152 A C -0.289 177.215 177.584 -0.133 0.000 1.061 152 A CA -0.853 51.145 52.037 -0.066 0.000 0.690 152 A CB 1.396 20.363 19.000 -0.055 0.000 1.287 152 A HN 0.650 nan 8.150 nan 0.000 0.402 153 T N 1.260 115.728 114.554 -0.143 0.000 2.845 153 T HA 0.566 4.915 4.350 -0.001 0.000 0.288 153 T C -0.458 174.070 174.700 -0.285 0.000 0.980 153 T CA -0.204 61.770 62.100 -0.211 0.000 1.071 153 T CB 0.952 69.742 68.868 -0.131 0.000 0.941 153 T HN 0.624 nan 8.240 nan 0.000 0.487 154 V N 4.007 123.607 119.914 -0.523 0.000 2.638 154 V HA 0.391 4.510 4.120 -0.001 0.000 0.306 154 V C -0.490 175.343 176.094 -0.436 0.000 1.052 154 V CA -1.009 60.974 62.300 -0.528 0.000 0.885 154 V CB 1.976 33.336 31.823 -0.773 0.000 0.999 154 V HN 0.710 nan 8.190 nan 0.000 0.424 155 L N 4.683 125.826 121.223 -0.134 0.000 2.313 155 L HA 0.695 5.034 4.340 -0.001 0.000 0.282 155 L C 0.716 177.673 176.870 0.145 0.000 1.092 155 L CA 0.400 55.243 54.840 0.006 0.000 0.831 155 L CB 0.834 42.901 42.059 0.013 0.000 1.159 155 L HN 0.838 nan 8.230 nan 0.000 0.442 156 A N 6.654 129.622 122.820 0.248 0.000 2.450 156 A HA 0.559 4.878 4.320 -0.001 0.000 0.255 156 A C 0.126 177.808 177.584 0.163 0.000 1.096 156 A CA -0.260 51.953 52.037 0.294 0.000 0.778 156 A CB 0.086 19.225 19.000 0.230 0.000 1.031 156 A HN 0.833 nan 8.150 nan 0.000 0.494 157 R N 1.331 121.933 120.500 0.171 0.000 2.832 157 R HA 0.433 4.772 4.340 -0.001 0.000 0.271 157 R C 0.779 177.151 176.300 0.120 0.000 0.996 157 R CA -0.998 55.173 56.100 0.119 0.000 0.977 157 R CB 1.465 31.833 30.300 0.114 0.000 1.168 157 R HN 0.810 nan 8.270 nan 0.000 0.482 158 R N 1.274 121.827 120.500 0.090 0.000 2.103 158 R HA -0.213 4.126 4.340 -0.001 0.000 0.242 158 R C 1.365 177.741 176.300 0.126 0.000 1.142 158 R CA 1.932 58.089 56.100 0.095 0.000 0.960 158 R CB -0.080 30.258 30.300 0.063 0.000 0.858 158 R HN 0.662 nan 8.270 nan 0.000 0.439 159 E N 0.370 120.633 120.200 0.106 0.000 2.160 159 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 159 E C 1.018 177.690 176.600 0.119 0.000 0.991 159 E CA 1.113 57.572 56.400 0.099 0.000 0.810 159 E CB -0.047 29.697 29.700 0.074 0.000 0.742 159 E HN 0.343 nan 8.360 nan 0.000 0.466 160 D N -0.062 120.431 120.400 0.156 0.000 2.349 160 D HA -0.048 4.591 4.640 -0.001 0.000 0.224 160 D C 0.135 176.542 176.300 0.178 0.000 1.029 160 D CA 0.385 54.495 54.000 0.183 0.000 0.879 160 D CB -0.319 40.656 40.800 0.293 0.000 0.906 160 D HN 0.181 nan 8.370 nan 0.000 0.528 161 H N 0.113 119.236 119.070 0.088 0.000 3.046 161 H HA 0.296 4.851 4.556 -0.001 0.000 0.303 161 H C 1.560 176.911 175.328 0.039 0.000 1.002 161 H CA 1.102 57.191 56.048 0.068 0.000 1.460 161 H CB 0.168 29.989 29.762 0.099 0.000 1.493 161 H HN 0.190 nan 8.280 nan 0.000 0.559 162 G N 2.649 111.157 108.800 -0.487 0.000 2.179 162 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 162 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 162 G C 0.463 175.275 174.900 -0.147 0.000 0.977 162 G CA 0.273 45.159 45.100 -0.356 0.000 0.641 162 G HN 0.990 nan 8.290 nan 0.000 0.533 163 A N -0.015 122.762 122.820 -0.071 0.000 2.407 163 A HA 0.587 4.906 4.320 -0.001 0.000 0.248 163 A C 0.380 177.916 177.584 -0.080 0.000 1.082 163 A CA -0.147 51.834 52.037 -0.094 0.000 0.785 163 A CB 0.280 19.201 19.000 -0.130 0.000 1.020 163 A HN 0.360 nan 8.150 nan 0.000 0.489 164 N N 1.031 119.635 118.700 -0.160 0.000 2.422 164 N HA 0.449 5.188 4.740 -0.001 0.000 0.266 164 N C -1.481 173.913 175.510 -0.193 0.000 1.007 164 N CA 0.208 53.211 53.050 -0.079 0.000 0.941 164 N CB 0.977 39.427 38.487 -0.063 0.000 1.115 164 N HN 0.459 nan 8.380 nan 0.000 0.492 165 F N 0.695 120.651 119.950 0.010 0.000 2.422 165 F HA 0.446 4.972 4.527 -0.002 0.000 0.333 165 F C 1.105 176.923 175.800 0.030 0.000 1.095 165 F CA -0.431 57.593 58.000 0.040 0.000 1.038 165 F CB 1.453 40.505 39.000 0.087 0.000 1.156 165 F HN 0.363 nan 8.300 nan 0.000 0.483 166 S N 0.763 116.576 115.700 0.188 0.000 2.656 166 S HA 0.839 5.308 4.470 -0.001 0.000 0.273 166 S C -1.039 173.627 174.600 0.111 0.000 1.168 166 S CA -0.969 57.301 58.200 0.117 0.000 0.817 166 S CB 1.415 64.650 63.200 0.059 0.000 1.146 166 S HN 1.094 nan 8.310 nan 0.000 0.475 167 c N -0.002 118.648 118.600 0.084 0.000 3.171 167 c HA 0.937 5.506 4.570 -0.001 0.000 0.308 167 c C -0.731 173.396 174.090 0.062 0.000 1.334 167 c CA -0.735 55.641 56.329 0.078 0.000 1.473 167 c CB 1.158 43.720 42.510 0.086 0.000 1.866 167 c HN 1.285 nan 8.230 nan 0.000 0.465 168 R N 1.053 121.591 120.500 0.063 0.000 2.628 168 R HA 0.741 5.080 4.340 -0.001 0.000 0.288 168 R C -0.946 175.395 176.300 0.068 0.000 0.980 168 R CA -0.149 55.985 56.100 0.057 0.000 0.891 168 R CB 1.995 32.323 30.300 0.047 0.000 1.188 168 R HN 1.254 nan 8.270 nan 0.000 0.450 169 A N 3.464 126.323 122.820 0.064 0.000 2.318 169 A HA 0.494 4.813 4.320 -0.001 0.000 0.324 169 A C -1.162 176.467 177.584 0.076 0.000 1.170 169 A CA -0.656 51.424 52.037 0.071 0.000 0.810 169 A CB 1.207 20.240 19.000 0.055 0.000 1.198 169 A HN 0.807 nan 8.150 nan 0.000 0.484 170 E N 1.129 121.379 120.200 0.084 0.000 2.224 170 E HA 0.429 4.778 4.350 -0.001 0.000 0.265 170 E C -1.553 175.105 176.600 0.097 0.000 0.878 170 E CA -0.678 55.772 56.400 0.084 0.000 0.759 170 E CB 2.439 32.177 29.700 0.062 0.000 1.164 170 E HN 0.450 nan 8.360 nan 0.000 0.414 171 L N 3.346 124.645 121.223 0.128 0.000 2.277 171 L HA 0.331 4.670 4.340 -0.001 0.000 0.284 171 L C -0.964 175.984 176.870 0.131 0.000 1.028 171 L CA -0.381 54.542 54.840 0.137 0.000 0.835 171 L CB 0.832 42.990 42.059 0.165 0.000 1.215 171 L HN 0.389 nan 8.230 nan 0.000 0.425 172 D N 5.038 125.479 120.400 0.069 0.000 2.479 172 D HA 0.196 4.835 4.640 -0.001 0.000 0.218 172 D C 0.361 176.659 176.300 -0.004 0.000 1.131 172 D CA 0.003 54.011 54.000 0.013 0.000 0.916 172 D CB 0.563 41.366 40.800 0.004 0.000 1.022 172 D HN 0.612 nan 8.370 nan 0.000 0.515 173 L N 3.428 124.624 121.223 -0.046 0.000 2.741 173 L HA 0.259 4.598 4.340 -0.001 0.000 0.237 173 L C 2.033 178.831 176.870 -0.119 0.000 1.178 173 L CA -0.180 54.603 54.840 -0.095 0.000 0.973 173 L CB 0.185 42.074 42.059 -0.284 0.000 1.255 173 L HN 0.140 nan 8.230 nan 0.000 0.498 174 R N 0.646 121.071 120.500 -0.125 0.000 2.115 174 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 174 R C -0.424 175.786 176.300 -0.150 0.000 1.111 174 R CA 0.951 56.971 56.100 -0.134 0.000 0.976 174 R CB -1.159 29.068 30.300 -0.121 0.000 0.870 174 R HN 0.288 nan 8.270 nan 0.000 0.445 175 P HA -0.134 nan 4.420 nan 0.000 0.220 175 P C 0.106 177.165 177.300 -0.402 0.000 1.144 175 P CA 1.405 64.313 63.100 -0.320 0.000 0.800 175 P CB 0.060 31.502 31.700 -0.430 0.000 0.772 176 H N -2.835 116.178 119.070 -0.096 0.000 2.549 176 H HA 0.404 4.959 4.556 -0.001 0.000 0.279 176 H C 1.363 176.634 175.328 -0.096 0.000 1.018 176 H CA 0.404 56.398 56.048 -0.090 0.000 1.175 176 H CB -0.164 29.469 29.762 -0.215 0.000 1.485 176 H HN 0.044 nan 8.280 nan 0.000 0.543 177 G N 0.952 109.733 108.800 -0.033 0.000 2.143 177 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.248 177 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.248 177 G C 0.651 175.518 174.900 -0.055 0.000 0.991 177 G CA 0.500 45.580 45.100 -0.035 0.000 0.689 177 G HN 0.447 nan 8.290 nan 0.000 0.522 178 L N -0.017 121.141 121.223 -0.109 0.000 2.766 178 L HA 0.528 4.867 4.340 -0.001 0.000 0.242 178 L C 1.477 178.238 176.870 -0.183 0.000 1.136 178 L CA 0.387 55.146 54.840 -0.136 0.000 0.933 178 L CB 0.205 42.080 42.059 -0.307 0.000 1.241 178 L HN 1.098 nan 8.230 nan 0.000 0.522 179 G N 1.235 109.888 108.800 -0.246 0.000 2.707 179 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 179 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 179 G C -1.439 173.136 174.900 -0.541 0.000 1.315 179 G CA -0.719 44.120 45.100 -0.436 0.000 0.832 179 G HN -0.041 nan 8.290 nan 0.000 0.573 180 L N 0.269 121.159 121.223 -0.556 0.000 2.280 180 L HA 0.863 5.202 4.340 -0.001 0.000 0.287 180 L C -0.805 175.778 176.870 -0.477 0.000 1.023 180 L CA -1.092 53.532 54.840 -0.361 0.000 0.819 180 L CB 0.657 42.601 42.059 -0.192 0.000 1.212 180 L HN 0.449 nan 8.230 nan 0.000 0.420 181 F N 3.699 123.621 119.950 -0.047 0.000 2.402 181 F HA 0.550 5.076 4.527 -0.001 0.000 0.355 181 F C 0.370 176.172 175.800 0.002 0.000 1.123 181 F CA -0.470 57.523 58.000 -0.013 0.000 1.021 181 F CB 1.277 40.281 39.000 0.007 0.000 1.160 181 F HN 0.460 nan 8.300 nan 0.000 0.451 182 E N 2.249 122.532 120.200 0.139 0.000 2.277 182 E HA 0.512 4.861 4.350 -0.001 0.000 0.266 182 E C -1.004 175.649 176.600 0.088 0.000 0.901 182 E CA -1.290 55.165 56.400 0.092 0.000 0.782 182 E CB 2.560 32.287 29.700 0.045 0.000 1.228 182 E HN 0.438 nan 8.360 nan 0.000 0.424 183 N N -0.189 118.553 118.700 0.070 0.000 2.598 183 N HA 0.313 5.053 4.740 -0.001 0.000 0.263 183 N C -1.755 173.784 175.510 0.047 0.000 1.254 183 N CA -0.369 52.715 53.050 0.057 0.000 0.863 183 N CB 2.387 40.909 38.487 0.058 0.000 1.586 183 N HN 0.280 nan 8.380 nan 0.000 0.491 184 S N -0.221 115.503 115.700 0.040 0.000 2.566 184 S HA 0.550 5.019 4.470 -0.001 0.000 0.298 184 S C -0.098 174.524 174.600 0.036 0.000 1.083 184 S CA -0.726 57.497 58.200 0.038 0.000 0.978 184 S CB 1.353 64.572 63.200 0.031 0.000 1.073 184 S HN 0.591 nan 8.310 nan 0.000 0.491 185 S N 1.468 117.192 115.700 0.040 0.000 2.600 185 S HA 0.648 5.117 4.470 -0.001 0.000 0.265 185 S C 0.396 175.015 174.600 0.033 0.000 1.325 185 S CA -0.702 57.520 58.200 0.037 0.000 1.002 185 S CB 0.354 63.582 63.200 0.047 0.000 0.921 185 S HN 0.975 nan 8.310 nan 0.000 0.554 186 A N 2.428 125.264 122.820 0.028 0.000 2.498 186 A HA 0.489 4.809 4.320 -0.001 0.000 0.239 186 A C -1.788 175.814 177.584 0.030 0.000 1.068 186 A CA -1.209 50.841 52.037 0.023 0.000 0.766 186 A CB -0.847 18.163 19.000 0.016 0.000 1.003 186 A HN 0.774 nan 8.150 nan 0.000 0.497 187 P HA 0.277 nan 4.420 nan 0.000 0.272 187 P C -0.831 176.493 177.300 0.039 0.000 1.223 187 P CA -0.060 63.061 63.100 0.036 0.000 0.784 187 P CB 0.658 32.367 31.700 0.013 0.000 0.923 188 R N 1.034 121.579 120.500 0.075 0.000 2.480 188 R HA 0.312 4.651 4.340 -0.001 0.000 0.306 188 R C 0.003 176.352 176.300 0.082 0.000 0.958 188 R CA -0.695 55.439 56.100 0.057 0.000 0.861 188 R CB 1.926 32.259 30.300 0.055 0.000 1.171 188 R HN 0.536 nan 8.270 nan 0.000 0.445 189 E N 3.048 123.249 120.200 0.000 0.000 2.259 189 E HA 0.105 4.454 4.350 -0.001 0.000 0.281 189 E C -0.928 175.623 176.600 -0.082 0.000 1.027 189 E CA -0.650 55.731 56.400 -0.031 0.000 0.838 189 E CB 0.953 30.588 29.700 -0.108 0.000 1.066 189 E HN 0.218 nan 8.360 nan 0.000 0.401 190 L N 4.668 125.879 121.223 -0.020 0.000 2.326 190 L HA 0.337 4.676 4.340 -0.001 0.000 0.278 190 L C -0.709 176.024 176.870 -0.228 0.000 1.092 190 L CA 0.086 54.837 54.840 -0.148 0.000 0.810 190 L CB 0.850 42.891 42.059 -0.030 0.000 1.153 190 L HN 0.494 nan 8.230 nan 0.000 0.439 191 R N 2.574 122.888 120.500 -0.310 0.000 2.409 191 R HA 0.562 4.901 4.340 -0.001 0.000 0.313 191 R C -0.778 175.569 176.300 0.078 0.000 0.953 191 R CA -0.453 55.453 56.100 -0.324 0.000 0.849 191 R CB 1.564 31.178 30.300 -1.143 0.000 1.171 191 R HN 0.797 nan 8.270 nan 0.000 0.458 192 T N -0.202 114.652 114.554 0.500 0.000 2.932 192 T HA 0.804 5.153 4.350 -0.001 0.000 0.289 192 T C -0.486 174.562 174.700 0.580 0.000 1.039 192 T CA -0.794 61.578 62.100 0.452 0.000 1.024 192 T CB 1.279 70.285 68.868 0.230 0.000 1.090 192 T HN 0.439 nan 8.240 nan 0.000 0.496 193 F N -1.188 118.900 119.950 0.230 0.000 2.713 193 F HA 0.736 5.262 4.527 -0.002 0.000 0.311 193 F C -0.813 175.015 175.800 0.045 0.000 1.141 193 F CA -1.220 56.833 58.000 0.087 0.000 0.939 193 F CB 1.004 40.002 39.000 -0.004 0.000 1.325 193 F HN 0.760 nan 8.300 nan 0.000 0.453 194 S N 1.977 117.644 115.700 -0.055 0.000 2.457 194 S HA 0.469 4.938 4.470 -0.001 0.000 0.289 194 S C 0.461 175.004 174.600 -0.095 0.000 1.163 194 S CA -0.722 57.378 58.200 -0.165 0.000 1.078 194 S CB 1.200 64.374 63.200 -0.043 0.000 0.987 194 S HN 0.846 nan 8.310 nan 0.000 0.482 195 L N 2.573 123.655 121.223 -0.235 0.000 2.131 195 L HA -0.063 4.276 4.340 -0.001 0.000 0.210 195 L C 1.311 178.194 176.870 0.022 0.000 1.092 195 L CA 0.418 55.244 54.840 -0.023 0.000 0.759 195 L CB -1.046 40.973 42.059 -0.067 0.000 0.903 195 L HN 0.902 nan 8.230 nan 0.000 0.435 196 S N 0.000 115.693 115.700 -0.012 0.000 2.498 196 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 196 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 196 S CB 0.000 63.203 63.200 0.006 0.000 0.593 196 S HN 0.000 nan 8.310 nan 0.000 0.517