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 2wu5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 R N 1.520 122.024 120.500 0.006 0.000 2.407 2 R HA 0.857 5.198 4.340 0.002 0.000 0.303 2 R C -1.782 174.510 176.300 -0.013 0.000 0.981 2 R CA -0.547 55.560 56.100 0.012 0.000 0.905 2 R CB 1.313 31.619 30.300 0.011 0.000 1.099 2 R HN 0.816 nan 8.270 nan 0.000 0.459 3 L N 3.351 124.573 121.223 -0.001 0.000 2.329 3 L HA 0.465 4.806 4.340 0.002 0.000 0.279 3 L C -0.421 176.362 176.870 -0.145 0.000 1.014 3 L CA -0.645 54.129 54.840 -0.111 0.000 0.814 3 L CB 2.093 44.105 42.059 -0.078 0.000 1.257 3 L HN 0.596 nan 8.230 nan 0.000 0.424 4 E N 2.664 122.668 120.200 -0.326 0.000 2.187 4 E HA 0.573 4.924 4.350 0.002 0.000 0.268 4 E C -1.550 174.804 176.600 -0.410 0.000 0.896 4 E CA -0.498 55.784 56.400 -0.197 0.000 0.766 4 E CB 2.271 31.917 29.700 -0.090 0.000 1.142 4 E HN 0.229 nan 8.360 nan 0.000 0.408 5 F N 0.572 120.577 119.950 0.092 0.000 2.561 5 F HA 0.398 4.926 4.527 0.001 0.000 0.321 5 F C 0.303 176.186 175.800 0.138 0.000 1.065 5 F CA -0.924 57.136 58.000 0.099 0.000 0.934 5 F CB 2.264 41.320 39.000 0.093 0.000 1.215 5 F HN 0.229 nan 8.300 nan 0.000 0.471 6 S N 3.397 119.274 115.700 0.295 0.000 2.669 6 S HA 0.690 5.161 4.470 0.002 0.000 0.315 6 S C -0.996 173.746 174.600 0.237 0.000 1.106 6 S CA -0.393 57.945 58.200 0.231 0.000 1.107 6 S CB -0.134 63.147 63.200 0.135 0.000 0.990 6 S HN 0.492 nan 8.310 nan 0.000 0.471 7 I N 4.427 125.167 120.570 0.283 0.000 2.441 7 I HA 0.335 4.506 4.170 0.002 0.000 0.295 7 I C -0.522 175.734 176.117 0.231 0.000 0.994 7 I CA -1.117 60.316 61.300 0.222 0.000 1.144 7 I CB 1.487 39.551 38.000 0.108 0.000 1.314 7 I HN 0.618 nan 8.210 nan 0.000 0.445 8 Y N 6.573 126.926 120.300 0.089 0.000 2.569 8 Y HA 0.184 4.735 4.550 0.001 0.000 0.332 8 Y C -0.122 175.847 175.900 0.114 0.000 1.120 8 Y CA 0.120 58.272 58.100 0.086 0.000 1.416 8 Y CB 0.213 38.705 38.460 0.053 0.000 1.210 8 Y HN 0.419 nan 8.280 nan 0.000 0.528 9 R N 5.941 126.376 120.500 -0.109 0.000 2.621 9 R HA 0.388 4.729 4.340 0.002 0.000 0.292 9 R C -2.087 174.210 176.300 -0.006 0.000 0.969 9 R CA -1.177 54.939 56.100 0.027 0.000 0.887 9 R CB 1.739 32.072 30.300 0.054 0.000 1.180 9 R HN 0.804 nan 8.270 nan 0.000 0.450 10 Y N 1.612 121.905 120.300 -0.012 0.000 2.376 10 Y HA 0.305 4.855 4.550 0.001 0.000 0.321 10 Y C -1.675 174.247 175.900 0.038 0.000 1.189 10 Y CA -0.852 57.246 58.100 -0.004 0.000 1.069 10 Y CB 1.697 40.187 38.460 0.050 0.000 1.292 10 Y HN 0.602 nan 8.280 nan 0.000 0.430 11 N N 8.351 126.638 118.700 -0.688 0.000 2.549 11 N HA 0.418 5.159 4.740 0.002 0.000 0.281 11 N C -2.472 172.603 175.510 -0.726 0.000 1.084 11 N CA -2.510 50.202 53.050 -0.563 0.000 0.862 11 N CB 2.513 40.858 38.487 -0.238 0.000 1.333 11 N HN 0.342 nan 8.380 nan 0.000 0.523 12 P HA -0.100 nan 4.420 nan 0.000 0.218 12 P C 0.035 177.227 177.300 -0.180 0.000 1.146 12 P CA 1.191 64.066 63.100 -0.375 0.000 0.813 12 P CB 0.493 32.141 31.700 -0.087 0.000 0.778 13 D N -1.489 118.815 120.400 -0.159 0.000 2.355 13 D HA 0.022 4.663 4.640 0.002 0.000 0.218 13 D C 1.657 177.904 176.300 -0.087 0.000 1.004 13 D CA 0.424 54.370 54.000 -0.090 0.000 0.880 13 D CB 0.427 41.187 40.800 -0.067 0.000 0.911 13 D HN 0.118 nan 8.370 nan 0.000 0.528 14 V N -0.307 119.531 119.914 -0.127 0.000 3.177 14 V HA 0.035 4.156 4.120 0.002 0.000 0.219 14 V C 0.122 176.163 176.094 -0.089 0.000 1.344 14 V CA 0.051 62.294 62.300 -0.094 0.000 1.324 14 V CB 0.866 32.635 31.823 -0.090 0.000 1.165 14 V HN -0.058 nan 8.190 nan 0.000 0.510 15 D N 1.573 121.886 120.400 -0.145 0.000 2.264 15 D HA 0.132 4.773 4.640 0.002 0.000 0.250 15 D C 0.366 176.675 176.300 0.015 0.000 1.113 15 D CA 0.053 54.011 54.000 -0.070 0.000 0.871 15 D CB 1.994 42.750 40.800 -0.073 0.000 1.167 15 D HN 0.141 nan 8.370 nan 0.000 0.447 16 D N 1.418 121.846 120.400 0.047 0.000 2.183 16 D HA -0.020 4.621 4.640 0.002 0.000 0.203 16 D C -0.173 176.207 176.300 0.134 0.000 0.969 16 D CA 0.586 54.630 54.000 0.074 0.000 0.842 16 D CB 0.495 41.319 40.800 0.040 0.000 0.957 16 D HN 0.480 nan 8.370 nan 0.000 0.484 17 A N -0.800 122.109 122.820 0.147 0.000 2.610 17 A HA 0.598 4.919 4.320 0.002 0.000 0.291 17 A C -2.707 174.963 177.584 0.143 0.000 1.086 17 A CA -1.156 50.964 52.037 0.138 0.000 0.677 17 A CB 0.799 19.827 19.000 0.047 0.000 1.278 17 A HN -0.114 nan 8.150 nan 0.000 0.414 18 P HA 0.433 nan 4.420 nan 0.000 0.270 18 P C -0.575 176.617 177.300 -0.180 0.000 1.227 18 P CA 0.082 63.099 63.100 -0.140 0.000 0.788 18 P CB 0.306 31.816 31.700 -0.318 0.000 0.926 19 R N -0.389 119.928 120.500 -0.305 0.000 2.712 19 R HA 0.669 5.010 4.340 0.002 0.000 0.272 19 R C -1.366 174.827 176.300 -0.178 0.000 1.032 19 R CA -0.972 55.024 56.100 -0.173 0.000 0.874 19 R CB 0.716 30.969 30.300 -0.079 0.000 1.256 19 R HN 0.114 nan 8.270 nan 0.000 0.468 20 M N 1.812 121.374 119.600 -0.064 0.000 2.268 20 M HA 0.354 4.835 4.480 0.002 0.000 0.344 20 M C -0.701 175.619 176.300 0.034 0.000 1.106 20 M CA -0.353 54.953 55.300 0.010 0.000 1.010 20 M CB 1.417 34.044 32.600 0.044 0.000 1.649 20 M HN 0.714 nan 8.290 nan 0.000 0.443 21 Q N 1.670 121.526 119.800 0.092 0.000 2.337 21 Q HA 0.344 4.685 4.340 0.002 0.000 0.266 21 Q C -1.359 174.685 176.000 0.073 0.000 1.023 21 Q CA -0.666 55.163 55.803 0.044 0.000 0.829 21 Q CB 1.869 30.626 28.738 0.032 0.000 1.306 21 Q HN 0.519 nan 8.270 nan 0.000 0.449 22 D N 2.749 123.118 120.400 -0.052 0.000 2.304 22 D HA 0.232 4.872 4.640 0.002 0.000 0.250 22 D C -1.211 175.004 176.300 -0.142 0.000 1.107 22 D CA 0.582 54.583 54.000 0.002 0.000 0.885 22 D CB 0.482 41.275 40.800 -0.012 0.000 1.192 22 D HN 0.369 nan 8.370 nan 0.000 0.436 23 Y N 0.081 120.466 120.300 0.142 0.000 2.462 23 Y HA 0.378 4.929 4.550 0.002 0.000 0.346 23 Y C 0.418 176.457 175.900 0.232 0.000 0.976 23 Y CA -0.668 57.530 58.100 0.163 0.000 1.044 23 Y CB 2.357 40.901 38.460 0.139 0.000 1.230 23 Y HN 0.070 nan 8.280 nan 0.000 0.455 24 T N 4.001 118.743 114.554 0.314 0.000 2.841 24 T HA 0.608 4.959 4.350 0.002 0.000 0.283 24 T C -1.832 173.018 174.700 0.250 0.000 1.000 24 T CA -0.545 61.702 62.100 0.246 0.000 0.977 24 T CB 1.211 70.152 68.868 0.122 0.000 0.979 24 T HN 0.384 nan 8.240 nan 0.000 0.446 25 L N 3.220 124.596 121.223 0.256 0.000 2.491 25 L HA 0.445 4.786 4.340 0.002 0.000 0.267 25 L C -0.696 176.259 176.870 0.143 0.000 0.971 25 L CA -0.497 54.467 54.840 0.206 0.000 0.857 25 L CB 1.596 43.816 42.059 0.268 0.000 1.226 25 L HN 0.442 nan 8.230 nan 0.000 0.408 26 E N 3.594 123.850 120.200 0.093 0.000 2.351 26 E HA 0.466 4.817 4.350 0.002 0.000 0.266 26 E C -0.349 176.288 176.600 0.062 0.000 1.031 26 E CA 0.163 56.601 56.400 0.064 0.000 0.911 26 E CB 1.267 30.996 29.700 0.047 0.000 0.986 26 E HN 0.660 nan 8.360 nan 0.000 0.446 27 A N 3.299 126.150 122.820 0.053 0.000 2.354 27 A HA 0.277 4.598 4.320 0.002 0.000 0.321 27 A C -0.276 177.327 177.584 0.031 0.000 1.125 27 A CA -0.799 51.266 52.037 0.048 0.000 0.799 27 A CB 1.142 20.175 19.000 0.055 0.000 1.293 27 A HN 0.473 nan 8.150 nan 0.000 0.452 28 D N 0.500 120.916 120.400 0.027 0.000 2.417 28 D HA 0.028 4.669 4.640 0.002 0.000 0.250 28 D C 1.074 177.383 176.300 0.015 0.000 1.166 28 D CA 0.340 54.352 54.000 0.019 0.000 0.881 28 D CB 1.027 41.837 40.800 0.017 0.000 1.164 28 D HN 0.663 nan 8.370 nan 0.000 0.467 29 E N 2.204 122.411 120.200 0.012 0.000 2.070 29 E HA -0.147 4.204 4.350 0.002 0.000 0.197 29 E C 1.091 177.695 176.600 0.007 0.000 1.004 29 E CA 1.147 57.552 56.400 0.008 0.000 0.805 29 E CB -0.023 29.681 29.700 0.006 0.000 0.744 29 E HN 0.566 nan 8.360 nan 0.000 0.451 30 G N 0.383 109.187 108.800 0.007 0.000 4.125 30 G HA2 0.118 4.079 3.960 0.002 0.000 0.301 30 G HA3 0.118 4.079 3.960 0.002 0.000 0.301 30 G C -0.247 174.657 174.900 0.007 0.000 1.273 30 G CA -0.436 44.667 45.100 0.006 0.000 1.095 30 G HN -0.040 nan 8.290 nan 0.000 0.582 31 R N 0.688 121.193 120.500 0.009 0.000 2.533 31 R HA 0.275 4.616 4.340 0.002 0.000 0.288 31 R C -2.251 174.056 176.300 0.012 0.000 1.039 31 R CA -0.618 55.488 56.100 0.010 0.000 0.909 31 R CB 1.833 32.139 30.300 0.012 0.000 1.195 31 R HN 0.075 nan 8.270 nan 0.000 0.438 32 D N 6.125 126.530 120.400 0.010 0.000 2.412 32 D HA 0.233 4.874 4.640 0.002 0.000 0.224 32 D C 0.117 176.424 176.300 0.012 0.000 1.093 32 D CA -0.386 53.621 54.000 0.011 0.000 0.850 32 D CB 0.816 41.620 40.800 0.007 0.000 1.046 32 D HN 0.504 nan 8.370 nan 0.000 0.507 33 M N 0.960 120.571 119.600 0.018 0.000 2.471 33 M HA 0.504 4.985 4.480 0.002 0.000 0.309 33 M C -0.099 176.210 176.300 0.014 0.000 1.186 33 M CA -0.881 54.428 55.300 0.016 0.000 1.008 33 M CB 1.447 34.059 32.600 0.021 0.000 1.551 33 M HN -0.047 nan 8.290 nan 0.000 0.477 34 M N 1.650 121.252 119.600 0.003 0.000 2.227 34 M HA 0.162 4.643 4.480 0.002 0.000 0.316 34 M C 0.887 177.179 176.300 -0.012 0.000 1.144 34 M CA -0.453 54.844 55.300 -0.005 0.000 1.121 34 M CB 0.609 33.200 32.600 -0.014 0.000 1.440 34 M HN 0.979 nan 8.290 nan 0.000 0.473 35 L N 2.268 123.479 121.223 -0.020 0.000 2.079 35 L HA -0.183 4.158 4.340 0.002 0.000 0.210 35 L C 1.878 178.667 176.870 -0.135 0.000 1.081 35 L CA 1.724 56.538 54.840 -0.043 0.000 0.752 35 L CB -0.816 41.218 42.059 -0.042 0.000 0.896 35 L HN 0.712 nan 8.230 nan 0.000 0.433 36 L N -0.379 120.770 121.223 -0.125 0.000 2.079 36 L HA -0.223 4.118 4.340 0.002 0.000 0.210 36 L C 2.075 178.872 176.870 -0.122 0.000 1.081 36 L CA 1.882 56.629 54.840 -0.156 0.000 0.752 36 L CB -1.058 40.955 42.059 -0.077 0.000 0.896 36 L HN 0.346 nan 8.230 nan 0.000 0.433 37 D N -0.080 120.279 120.400 -0.069 0.000 2.123 37 D HA -0.200 4.441 4.640 0.002 0.000 0.196 37 D C 2.166 178.425 176.300 -0.070 0.000 0.992 37 D CA 1.638 55.613 54.000 -0.042 0.000 0.833 37 D CB -0.210 40.581 40.800 -0.016 0.000 0.954 37 D HN 0.518 nan 8.370 nan 0.000 0.455 38 A N 0.816 123.573 122.820 -0.106 0.000 1.873 38 A HA -0.102 4.219 4.320 0.002 0.000 0.215 38 A C 2.461 179.858 177.584 -0.313 0.000 1.186 38 A CA 0.814 52.748 52.037 -0.173 0.000 0.616 38 A CB -0.810 18.091 19.000 -0.164 0.000 0.823 38 A HN 0.179 nan 8.150 nan 0.000 0.442 39 L N -0.439 120.540 121.223 -0.406 0.000 2.012 39 L HA -0.224 4.117 4.340 0.002 0.000 0.210 39 L C 2.524 179.273 176.870 -0.201 0.000 1.073 39 L CA 1.490 56.003 54.840 -0.544 0.000 0.748 39 L CB -0.592 40.857 42.059 -1.018 0.000 0.891 39 L HN 0.394 nan 8.230 nan 0.000 0.431 40 I N -0.628 119.916 120.570 -0.043 0.000 2.208 40 I HA -0.324 3.847 4.170 0.002 0.000 0.245 40 I C 2.597 178.747 176.117 0.055 0.000 1.097 40 I CA 1.398 62.781 61.300 0.138 0.000 1.363 40 I CB -0.299 37.759 38.000 0.097 0.000 1.051 40 I HN 0.394 nan 8.210 nan 0.000 0.413 41 Q N 0.347 120.139 119.800 -0.013 0.000 2.172 41 Q HA -0.104 4.237 4.340 0.002 0.000 0.200 41 Q C 2.384 178.377 176.000 -0.012 0.000 0.964 41 Q CA 1.082 56.880 55.803 -0.008 0.000 0.855 41 Q CB -0.020 28.711 28.738 -0.012 0.000 0.918 41 Q HN 0.537 nan 8.270 nan 0.000 0.444 42 L N 0.752 121.930 121.223 -0.076 0.000 2.131 42 L HA -0.175 4.166 4.340 0.002 0.000 0.210 42 L C 2.461 179.335 176.870 0.005 0.000 1.092 42 L CA 1.076 55.868 54.840 -0.081 0.000 0.759 42 L CB -0.302 41.562 42.059 -0.325 0.000 0.903 42 L HN 0.164 nan 8.230 nan 0.000 0.435 43 K N 0.410 120.835 120.400 0.042 0.000 2.217 43 K HA -0.153 4.167 4.320 0.002 0.000 0.202 43 K C 1.791 178.420 176.600 0.048 0.000 1.051 43 K CA 0.924 57.255 56.287 0.074 0.000 0.952 43 K CB 0.161 32.727 32.500 0.109 0.000 0.736 43 K HN 0.349 nan 8.250 nan 0.000 0.453 44 E N 0.221 120.446 120.200 0.042 0.000 2.150 44 E HA -0.193 4.158 4.350 0.002 0.000 0.193 44 E C 1.808 178.432 176.600 0.040 0.000 0.985 44 E CA 1.007 57.426 56.400 0.033 0.000 0.814 44 E CB 0.148 29.865 29.700 0.028 0.000 0.752 44 E HN 0.226 nan 8.360 nan 0.000 0.466 45 K N 0.564 120.998 120.400 0.057 0.000 2.202 45 K HA -0.066 4.255 4.320 0.002 0.000 0.201 45 K C 0.158 176.808 176.600 0.084 0.000 1.051 45 K CA 0.664 56.992 56.287 0.069 0.000 0.977 45 K CB 0.567 33.119 32.500 0.086 0.000 0.792 45 K HN -0.129 nan 8.250 nan 0.000 0.469 46 D N 0.685 121.154 120.400 0.115 0.000 2.438 46 D HA 0.212 4.853 4.640 0.002 0.000 0.257 46 D C -2.245 174.108 176.300 0.088 0.000 1.148 46 D CA -2.578 51.500 54.000 0.130 0.000 0.902 46 D CB 1.731 42.690 40.800 0.265 0.000 1.062 46 D HN -0.064 nan 8.370 nan 0.000 0.518 47 P HA -0.087 nan 4.420 nan 0.000 0.228 47 P C 1.033 178.339 177.300 0.010 0.000 1.151 47 P CA 0.728 63.840 63.100 0.020 0.000 0.770 47 P CB 0.183 31.888 31.700 0.009 0.000 0.786 48 S N -1.764 113.956 115.700 0.034 0.000 2.558 48 S HA 0.046 4.517 4.470 0.002 0.000 0.217 48 S C 0.699 175.322 174.600 0.039 0.000 0.975 48 S CA -0.261 57.955 58.200 0.026 0.000 0.912 48 S CB -0.927 62.293 63.200 0.033 0.000 0.776 48 S HN -0.013 nan 8.310 nan 0.000 0.526 49 L N 3.338 124.597 121.223 0.061 0.000 2.385 49 L HA 0.430 4.771 4.340 0.002 0.000 0.281 49 L C -0.530 176.363 176.870 0.038 0.000 1.106 49 L CA 0.256 55.151 54.840 0.092 0.000 0.856 49 L CB 0.424 42.545 42.059 0.104 0.000 1.186 49 L HN 0.099 nan 8.230 nan 0.000 0.453 50 S N 6.051 121.781 115.700 0.050 0.000 2.489 50 S HA 0.839 5.310 4.470 0.002 0.000 0.291 50 S C -0.825 173.822 174.600 0.078 0.000 1.151 50 S CA -0.332 57.831 58.200 -0.061 0.000 1.082 50 S CB 0.801 63.986 63.200 -0.024 0.000 1.019 50 S HN 0.510 nan 8.310 nan 0.000 0.492 51 F N -0.532 119.408 119.950 -0.016 0.000 2.744 51 F HA 0.592 5.120 4.527 0.001 0.000 0.311 51 F C -0.928 174.860 175.800 -0.021 0.000 1.144 51 F CA -1.410 56.577 58.000 -0.022 0.000 0.938 51 F CB 0.938 39.911 39.000 -0.045 0.000 1.292 51 F HN 0.274 nan 8.300 nan 0.000 0.444 52 R N 2.127 122.756 120.500 0.215 0.000 2.457 52 R HA 0.783 5.124 4.340 0.002 0.000 0.284 52 R C -0.524 175.892 176.300 0.195 0.000 1.024 52 R CA -0.957 55.215 56.100 0.119 0.000 1.025 52 R CB 1.463 31.807 30.300 0.072 0.000 1.063 52 R HN 0.885 nan 8.270 nan 0.000 0.493 53 R N 0.116 120.685 120.500 0.116 0.000 2.753 53 R HA 0.269 4.610 4.340 0.002 0.000 0.272 53 R C -1.350 174.984 176.300 0.056 0.000 1.034 53 R CA -0.539 55.627 56.100 0.111 0.000 0.869 53 R CB 1.083 31.501 30.300 0.196 0.000 1.264 53 R HN 0.687 nan 8.270 nan 0.000 0.481 54 S N -0.306 115.419 115.700 0.043 0.000 6.019 54 S HA -0.018 4.453 4.470 0.002 0.000 0.113 54 S C 1.357 175.969 174.600 0.021 0.000 1.136 54 S CA 0.588 58.803 58.200 0.026 0.000 1.404 54 S CB -0.863 62.349 63.200 0.019 0.000 2.048 54 S HN 0.940 nan 8.310 nan 0.000 0.602 55 C N 5.585 124.895 119.300 0.016 0.000 2.456 55 C HA 0.378 4.839 4.460 0.002 0.000 0.279 55 C C 1.874 176.870 174.990 0.010 0.000 1.427 55 C CA 1.176 60.200 59.018 0.011 0.000 1.778 55 C CB -1.371 26.374 27.740 0.007 0.000 1.842 55 C HN 0.928 nan 8.230 nan 0.000 0.531 56 R N 2.482 122.989 120.500 0.013 0.000 3.913 56 R HA -0.291 4.050 4.340 0.002 0.000 0.308 56 R C 0.352 176.653 176.300 0.002 0.000 1.225 56 R CA 2.403 58.509 56.100 0.009 0.000 0.869 56 R CB -2.839 27.469 30.300 0.014 0.000 1.266 56 R HN 0.939 nan 8.270 nan 0.000 0.534 57 E N -1.500 118.700 120.200 -0.000 0.000 2.758 57 E HA 0.311 4.662 4.350 0.002 0.000 0.215 57 E C 0.722 177.317 176.600 -0.009 0.000 0.985 57 E CA -0.131 56.267 56.400 -0.004 0.000 1.102 57 E CB 0.263 29.962 29.700 -0.001 0.000 1.042 57 E HN 0.482 nan 8.360 nan 0.000 0.480 58 G N 0.870 109.663 108.800 -0.011 0.000 2.225 58 G HA2 -0.260 3.701 3.960 0.002 0.000 0.264 58 G HA3 -0.260 3.701 3.960 0.002 0.000 0.264 58 G C 0.568 175.456 174.900 -0.020 0.000 1.060 58 G CA 0.468 45.558 45.100 -0.018 0.000 0.833 58 G HN 0.275 nan 8.290 nan 0.000 0.498 59 V N -0.803 119.103 119.914 -0.014 0.000 3.250 59 V HA -0.034 4.087 4.120 0.002 0.000 0.240 59 V C 2.856 178.943 176.094 -0.011 0.000 1.275 59 V CA 1.641 63.931 62.300 -0.015 0.000 1.206 59 V CB -0.034 31.783 31.823 -0.009 0.000 0.976 59 V HN 1.066 nan 8.190 nan 0.000 0.467 60 C N 0.902 120.200 119.300 -0.004 0.000 2.467 60 C HA 0.426 4.887 4.460 0.002 0.000 0.279 60 C C 2.040 177.031 174.990 0.002 0.000 1.347 60 C CA 0.366 59.386 59.018 0.003 0.000 1.748 60 C CB -0.682 27.064 27.740 0.009 0.000 1.977 60 C HN 1.070 nan 8.230 nan 0.000 0.501 61 G N 0.737 109.533 108.800 -0.007 0.000 2.149 61 G HA2 -0.244 3.717 3.960 0.002 0.000 0.235 61 G HA3 -0.244 3.717 3.960 0.002 0.000 0.235 61 G C 0.792 175.685 174.900 -0.013 0.000 1.018 61 G CA 0.680 45.769 45.100 -0.018 0.000 0.728 61 G HN 0.588 nan 8.290 nan 0.000 0.508 62 S N 0.535 116.238 115.700 0.003 0.000 2.362 62 S HA 0.014 4.485 4.470 0.002 0.000 0.221 62 S C 1.359 175.966 174.600 0.012 0.000 1.032 62 S CA 1.322 59.533 58.200 0.018 0.000 0.973 62 S CB -0.073 63.146 63.200 0.033 0.000 0.849 62 S HN 0.821 nan 8.310 nan 0.000 0.465 63 D N 1.552 121.957 120.400 0.009 0.000 2.896 63 D HA 0.281 4.922 4.640 0.002 0.000 0.240 63 D C 0.130 176.410 176.300 -0.035 0.000 1.193 63 D CA -0.324 53.679 54.000 0.005 0.000 0.983 63 D CB -0.452 40.355 40.800 0.010 0.000 1.074 63 D HN 0.157 nan 8.370 nan 0.000 0.496 64 G N 0.890 109.658 108.800 -0.053 0.000 2.349 64 G HA2 0.511 4.472 3.960 0.002 0.000 0.281 64 G HA3 0.511 4.472 3.960 0.002 0.000 0.281 64 G C -0.381 174.473 174.900 -0.076 0.000 1.182 64 G CA -0.488 44.564 45.100 -0.079 0.000 0.899 64 G HN 0.404 nan 8.290 nan 0.000 0.455 65 L N 1.659 122.839 121.223 -0.071 0.000 2.376 65 L HA 0.432 4.773 4.340 0.002 0.000 0.258 65 L C -0.135 176.700 176.870 -0.057 0.000 1.013 65 L CA -1.168 53.631 54.840 -0.069 0.000 0.822 65 L CB 2.533 44.549 42.059 -0.072 0.000 1.388 65 L HN 0.450 nan 8.230 nan 0.000 0.413 66 N N 2.441 121.107 118.700 -0.057 0.000 2.469 66 N HA 0.379 5.120 4.740 0.002 0.000 0.239 66 N C -1.434 174.066 175.510 -0.018 0.000 1.053 66 N CA -0.315 52.714 53.050 -0.035 0.000 0.937 66 N CB 0.654 39.114 38.487 -0.045 0.000 1.163 66 N HN 0.522 nan 8.380 nan 0.000 0.509 67 M N 2.722 122.317 119.600 -0.009 0.000 2.149 67 M HA 0.217 4.698 4.480 0.002 0.000 0.342 67 M C 0.271 176.578 176.300 0.013 0.000 1.068 67 M CA -0.564 54.740 55.300 0.006 0.000 0.991 67 M CB 0.923 33.523 32.600 0.001 0.000 1.596 67 M HN 0.354 nan 8.290 nan 0.000 0.439 68 N N 2.438 121.151 118.700 0.022 0.000 2.708 68 N HA -0.197 4.544 4.740 0.002 0.000 0.249 68 N C 0.719 176.241 175.510 0.019 0.000 1.097 68 N CA 1.626 54.687 53.050 0.019 0.000 0.710 68 N CB -1.150 37.344 38.487 0.011 0.000 1.032 68 N HN 1.207 nan 8.380 nan 0.000 0.551 69 G N -1.477 107.336 108.800 0.021 0.000 2.195 69 G HA2 -0.336 3.625 3.960 0.002 0.000 0.246 69 G HA3 -0.336 3.625 3.960 0.002 0.000 0.246 69 G C -0.018 174.900 174.900 0.030 0.000 0.984 69 G CA 0.631 45.748 45.100 0.027 0.000 0.633 69 G HN 0.656 nan 8.290 nan 0.000 0.525 70 K N 0.573 120.984 120.400 0.019 0.000 2.324 70 K HA 0.503 4.824 4.320 0.002 0.000 0.253 70 K C -0.397 176.205 176.600 0.003 0.000 0.932 70 K CA -0.909 55.388 56.287 0.016 0.000 0.799 70 K CB 0.654 33.160 32.500 0.010 0.000 1.154 70 K HN 0.067 nan 8.250 nan 0.000 0.425 71 N N 0.892 119.592 118.700 0.000 0.000 2.482 71 N HA 0.425 5.166 4.740 0.002 0.000 0.260 71 N C -0.022 175.470 175.510 -0.030 0.000 1.236 71 N CA 0.327 53.365 53.050 -0.020 0.000 0.938 71 N CB 1.475 39.947 38.487 -0.024 0.000 1.128 71 N HN 0.852 nan 8.380 nan 0.000 0.448 72 G N -0.700 108.075 108.800 -0.042 0.000 2.321 72 G HA2 0.322 4.283 3.960 0.002 0.000 0.296 72 G HA3 0.322 4.283 3.960 0.002 0.000 0.296 72 G C -1.825 173.046 174.900 -0.049 0.000 1.287 72 G CA -0.808 44.267 45.100 -0.043 0.000 0.846 72 G HN 0.356 nan 8.290 nan 0.000 0.508 73 L N 0.945 122.141 121.223 -0.044 0.000 2.307 73 L HA 0.562 4.903 4.340 0.002 0.000 0.284 73 L C 1.643 178.487 176.870 -0.044 0.000 1.023 73 L CA -0.459 54.354 54.840 -0.045 0.000 0.810 73 L CB 1.796 43.832 42.059 -0.039 0.000 1.231 73 L HN 0.839 nan 8.230 nan 0.000 0.423 74 A N 1.931 124.717 122.820 -0.057 0.000 1.969 74 A HA -0.162 4.159 4.320 0.002 0.000 0.218 74 A C 2.144 179.694 177.584 -0.056 0.000 1.169 74 A CA 1.652 53.646 52.037 -0.071 0.000 0.635 74 A CB -0.748 18.177 19.000 -0.126 0.000 0.810 74 A HN 0.998 nan 8.150 nan 0.000 0.445 75 C N -0.938 118.338 119.300 -0.041 0.000 2.456 75 C HA 0.253 4.714 4.460 0.002 0.000 0.279 75 C C 1.816 176.793 174.990 -0.021 0.000 1.427 75 C CA 0.533 59.535 59.018 -0.027 0.000 1.778 75 C CB -1.552 26.179 27.740 -0.015 0.000 1.842 75 C HN 0.705 nan 8.230 nan 0.000 0.531 76 I N -2.043 118.513 120.570 -0.023 0.000 4.102 76 I HA 0.292 4.463 4.170 0.002 0.000 0.325 76 I C -0.314 175.793 176.117 -0.017 0.000 1.471 76 I CA -0.005 61.284 61.300 -0.018 0.000 1.133 76 I CB -0.192 37.797 38.000 -0.019 0.000 1.184 76 I HN -0.042 nan 8.210 nan 0.000 0.451 77 T N 4.815 119.358 114.554 -0.019 0.000 2.832 77 T HA 0.408 4.759 4.350 0.002 0.000 0.313 77 T C -2.494 172.202 174.700 -0.006 0.000 1.035 77 T CA -1.096 60.996 62.100 -0.013 0.000 0.950 77 T CB 0.891 69.749 68.868 -0.016 0.000 0.984 77 T HN 0.052 nan 8.240 nan 0.000 0.486 78 P HA 0.161 nan 4.420 nan 0.000 0.268 78 P C 1.043 178.349 177.300 0.011 0.000 1.205 78 P CA -0.508 62.594 63.100 0.003 0.000 0.771 78 P CB 0.531 32.231 31.700 0.001 0.000 0.858 79 I N 1.764 122.347 120.570 0.022 0.000 2.335 79 I HA -0.210 3.961 4.170 0.002 0.000 0.251 79 I C 2.035 178.155 176.117 0.006 0.000 1.129 79 I CA 2.056 63.374 61.300 0.031 0.000 1.402 79 I CB -1.572 36.459 38.000 0.051 0.000 1.069 79 I HN 0.384 nan 8.210 nan 0.000 0.424 80 S N 1.135 116.836 115.700 0.002 0.000 2.442 80 S HA -0.038 4.433 4.470 0.002 0.000 0.236 80 S C 1.969 176.564 174.600 -0.009 0.000 1.007 80 S CA 0.828 59.024 58.200 -0.006 0.000 0.965 80 S CB -0.363 62.835 63.200 -0.004 0.000 0.773 80 S HN 0.398 nan 8.310 nan 0.000 0.504 81 A N 0.434 123.251 122.820 -0.005 0.000 2.251 81 A HA 0.543 4.864 4.320 0.002 0.000 0.209 81 A C 1.847 179.427 177.584 -0.008 0.000 1.187 81 A CA 0.150 52.184 52.037 -0.006 0.000 0.823 81 A CB -0.308 18.690 19.000 -0.005 0.000 0.846 81 A HN 0.553 nan 8.150 nan 0.000 0.486 82 L N -1.643 119.574 121.223 -0.010 0.000 2.685 82 L HA 0.206 4.547 4.340 0.002 0.000 0.235 82 L C 0.445 177.293 176.870 -0.037 0.000 1.070 82 L CA -0.253 54.579 54.840 -0.014 0.000 0.888 82 L CB -0.042 42.018 42.059 0.002 0.000 1.203 82 L HN 0.185 nan 8.230 nan 0.000 0.499 83 N N 1.884 120.556 118.700 -0.047 0.000 2.442 83 N HA 0.155 4.896 4.740 0.002 0.000 0.265 83 N C -0.937 174.541 175.510 -0.052 0.000 1.138 83 N CA 0.415 53.423 53.050 -0.071 0.000 0.956 83 N CB 0.518 38.962 38.487 -0.072 0.000 1.067 83 N HN 0.126 nan 8.380 nan 0.000 0.474 84 Q N 3.094 122.860 119.800 -0.058 0.000 2.323 84 Q HA 0.439 4.780 4.340 0.002 0.000 0.271 84 Q C -2.411 173.563 176.000 -0.044 0.000 1.048 84 Q CA -1.850 53.928 55.803 -0.041 0.000 0.792 84 Q CB 2.058 30.777 28.738 -0.031 0.000 1.280 84 Q HN 0.460 nan 8.270 nan 0.000 0.441 85 P HA -0.021 nan 4.420 nan 0.000 0.260 85 P C 0.657 177.940 177.300 -0.028 0.000 1.185 85 P CA 1.267 64.348 63.100 -0.031 0.000 0.763 85 P CB 0.392 32.079 31.700 -0.022 0.000 0.776 86 G N 2.290 111.071 108.800 -0.032 0.000 2.258 86 G HA2 -0.232 3.729 3.960 0.002 0.000 0.233 86 G HA3 -0.232 3.729 3.960 0.002 0.000 0.233 86 G C 0.144 175.027 174.900 -0.028 0.000 1.006 86 G CA -0.085 44.999 45.100 -0.026 0.000 0.620 86 G HN 0.541 nan 8.290 nan 0.000 0.511 87 K N 0.905 121.283 120.400 -0.036 0.000 2.203 87 K HA 0.659 4.980 4.320 0.002 0.000 0.251 87 K C 0.136 176.700 176.600 -0.060 0.000 0.944 87 K CA -0.647 55.618 56.287 -0.036 0.000 0.829 87 K CB 1.318 33.803 32.500 -0.026 0.000 1.125 87 K HN 0.245 nan 8.250 nan 0.000 0.430 88 K N 1.639 122.010 120.400 -0.049 0.000 2.185 88 K HA 0.303 4.624 4.320 0.002 0.000 0.271 88 K C -0.197 176.356 176.600 -0.078 0.000 1.013 88 K CA -0.326 55.916 56.287 -0.075 0.000 0.943 88 K CB 0.648 33.139 32.500 -0.014 0.000 0.998 88 K HN 0.397 nan 8.250 nan 0.000 0.468 89 I N 2.962 123.435 120.570 -0.161 0.000 2.406 89 I HA -0.001 4.170 4.170 0.002 0.000 0.293 89 I C -0.342 175.820 176.117 0.076 0.000 1.101 89 I CA -0.478 60.774 61.300 -0.080 0.000 1.334 89 I CB 0.345 38.231 38.000 -0.190 0.000 1.421 89 I HN 0.201 nan 8.210 nan 0.000 0.513 90 V N 8.389 128.343 119.914 0.066 0.000 2.432 90 V HA 0.306 4.426 4.120 0.002 0.000 0.271 90 V C 0.274 176.424 176.094 0.093 0.000 1.046 90 V CA -0.175 62.181 62.300 0.092 0.000 0.945 90 V CB 0.995 32.857 31.823 0.065 0.000 0.992 90 V HN 0.464 nan 8.190 nan 0.000 0.471 91 I N 6.368 127.006 120.570 0.112 0.000 2.410 91 I HA 0.597 4.768 4.170 0.002 0.000 0.286 91 I C 0.060 176.223 176.117 0.077 0.000 1.009 91 I CA -0.444 60.897 61.300 0.068 0.000 1.111 91 I CB 1.473 39.493 38.000 0.034 0.000 1.262 91 I HN 0.560 nan 8.210 nan 0.000 0.443 92 R N 5.529 126.040 120.500 0.019 0.000 2.867 92 R HA 0.590 4.931 4.340 0.002 0.000 0.268 92 R C -2.779 173.425 176.300 -0.160 0.000 1.014 92 R CA -1.888 54.184 56.100 -0.047 0.000 0.946 92 R CB 1.843 32.116 30.300 -0.044 0.000 1.208 92 R HN 0.211 nan 8.270 nan 0.000 0.477 93 P HA 0.063 nan 4.420 nan 0.000 0.272 93 P C -0.504 176.669 177.300 -0.211 0.000 1.240 93 P CA -0.331 62.603 63.100 -0.278 0.000 0.791 93 P CB 0.456 31.903 31.700 -0.421 0.000 0.978 94 L N 2.534 123.667 121.223 -0.150 0.000 2.499 94 L HA 0.113 4.454 4.340 0.002 0.000 0.273 94 L C -1.884 174.918 176.870 -0.114 0.000 1.195 94 L CA -1.458 53.317 54.840 -0.108 0.000 0.882 94 L CB -0.554 41.441 42.059 -0.108 0.000 1.133 94 L HN 0.237 nan 8.230 nan 0.000 0.483 95 P HA 0.133 nan 4.420 nan 0.000 0.271 95 P C 0.783 177.999 177.300 -0.141 0.000 1.218 95 P CA 0.412 63.398 63.100 -0.189 0.000 0.780 95 P CB 1.085 32.658 31.700 -0.212 0.000 0.901 96 G N 1.002 109.615 108.800 -0.312 0.000 2.317 96 G HA2 -0.204 3.757 3.960 0.002 0.000 0.227 96 G HA3 -0.204 3.757 3.960 0.002 0.000 0.227 96 G C -0.184 174.691 174.900 -0.042 0.000 1.042 96 G CA -0.290 44.698 45.100 -0.187 0.000 0.623 96 G HN 0.464 nan 8.290 nan 0.000 0.509 97 L N 1.969 123.179 121.223 -0.022 0.000 2.343 97 L HA 0.515 4.856 4.340 0.002 0.000 0.275 97 L C -1.945 174.899 176.870 -0.044 0.000 1.056 97 L CA -2.196 52.643 54.840 -0.003 0.000 0.804 97 L CB 1.171 43.237 42.059 0.012 0.000 1.203 97 L HN -0.091 nan 8.230 nan 0.000 0.440 98 P HA 0.008 nan 4.420 nan 0.000 0.264 98 P C -0.762 176.527 177.300 -0.019 0.000 1.193 98 P CA -0.137 62.950 63.100 -0.022 0.000 0.763 98 P CB 0.460 32.165 31.700 0.008 0.000 0.810 99 V N 5.697 125.590 119.914 -0.034 0.000 2.368 99 V HA 0.103 4.224 4.120 0.002 0.000 0.266 99 V C 1.713 177.876 176.094 0.115 0.000 1.045 99 V CA 0.131 62.437 62.300 0.009 0.000 0.899 99 V CB 0.379 32.194 31.823 -0.013 0.000 1.006 99 V HN 0.540 nan 8.190 nan 0.000 0.470 100 I N 3.307 123.955 120.570 0.130 0.000 2.235 100 I HA 0.054 4.225 4.170 0.002 0.000 0.241 100 I C 1.174 177.430 176.117 0.233 0.000 1.085 100 I CA 0.921 62.318 61.300 0.162 0.000 1.378 100 I CB 0.116 38.177 38.000 0.103 0.000 1.076 100 I HN 0.591 nan 8.210 nan 0.000 0.415 101 R N 0.608 121.239 120.500 0.218 0.000 2.572 101 R HA 0.165 4.506 4.340 0.002 0.000 0.273 101 R C -0.644 175.785 176.300 0.216 0.000 1.168 101 R CA -0.328 55.895 56.100 0.205 0.000 1.021 101 R CB 0.516 30.873 30.300 0.095 0.000 1.249 101 R HN 0.094 nan 8.270 nan 0.000 0.423 102 D N 2.395 122.969 120.400 0.290 0.000 4.207 102 D HA -0.324 4.317 4.640 0.002 0.000 0.160 102 D C 0.621 177.107 176.300 0.310 0.000 0.724 102 D CA 2.500 56.685 54.000 0.309 0.000 1.104 102 D CB -0.608 40.314 40.800 0.204 0.000 0.509 102 D HN 0.557 nan 8.370 nan 0.000 0.475 103 L N 0.632 121.976 121.223 0.201 0.000 2.653 103 L HA 0.239 4.580 4.340 0.002 0.000 0.231 103 L C 0.087 176.999 176.870 0.071 0.000 1.153 103 L CA -0.167 54.739 54.840 0.110 0.000 0.933 103 L CB 0.533 42.659 42.059 0.112 0.000 1.175 103 L HN -0.041 nan 8.230 nan 0.000 0.473 104 V N 1.355 121.322 119.914 0.088 0.000 2.370 104 V HA 0.303 4.424 4.120 0.002 0.000 0.279 104 V C 0.230 176.348 176.094 0.040 0.000 1.029 104 V CA -0.725 61.611 62.300 0.061 0.000 0.870 104 V CB 1.706 33.569 31.823 0.067 0.000 0.984 104 V HN 0.049 nan 8.190 nan 0.000 0.451 105 V N 1.079 120.996 119.914 0.005 0.000 2.881 105 V HA 0.637 4.758 4.120 0.002 0.000 0.316 105 V C -0.223 175.874 176.094 0.006 0.000 1.070 105 V CA -0.844 61.450 62.300 -0.011 0.000 0.976 105 V CB 2.041 33.830 31.823 -0.058 0.000 1.038 105 V HN 0.708 nan 8.190 nan 0.000 0.446 106 D N 3.459 123.869 120.400 0.017 0.000 2.336 106 D HA 0.263 4.904 4.640 0.002 0.000 0.249 106 D C 0.668 176.973 176.300 0.010 0.000 1.213 106 D CA -0.246 53.777 54.000 0.038 0.000 0.870 106 D CB 1.292 42.124 40.800 0.053 0.000 1.076 106 D HN 0.577 nan 8.370 nan 0.000 0.483 107 M N 2.784 122.371 119.600 -0.023 0.000 2.568 107 M HA 0.108 4.589 4.480 0.002 0.000 0.226 107 M C 1.804 177.984 176.300 -0.200 0.000 1.148 107 M CA -0.130 55.038 55.300 -0.220 0.000 1.007 107 M CB -0.094 32.191 32.600 -0.524 0.000 1.651 107 M HN 0.423 nan 8.290 nan 0.000 0.488 108 G N 1.170 110.008 108.800 0.063 0.000 2.553 108 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 108 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 108 G C 1.382 176.374 174.900 0.153 0.000 1.195 108 G CA 0.778 45.981 45.100 0.171 0.000 0.779 108 G HN 0.476 nan 8.290 nan 0.000 0.577 109 Q N -0.903 118.974 119.800 0.128 0.000 2.170 109 Q HA -0.055 4.286 4.340 0.002 0.000 0.203 109 Q C 2.208 178.354 176.000 0.243 0.000 0.976 109 Q CA 1.112 57.007 55.803 0.153 0.000 0.858 109 Q CB -0.241 28.563 28.738 0.109 0.000 0.907 109 Q HN 0.553 nan 8.270 nan 0.000 0.433 110 F N -0.292 119.693 119.950 0.058 0.000 2.146 110 F HA -0.226 4.302 4.527 0.001 0.000 0.298 110 F C 1.410 177.213 175.800 0.005 0.000 1.096 110 F CA 1.231 59.225 58.000 -0.009 0.000 1.275 110 F CB -0.056 38.785 39.000 -0.265 0.000 1.008 110 F HN 0.019 nan 8.300 nan 0.000 0.480 111 Y N 0.226 120.617 120.300 0.151 0.000 2.263 111 Y HA 0.047 4.598 4.550 0.001 0.000 0.292 111 Y C 2.588 178.543 175.900 0.092 0.000 1.130 111 Y CA 0.506 58.657 58.100 0.084 0.000 1.179 111 Y CB -1.624 36.926 38.460 0.149 0.000 0.998 111 Y HN 0.140 nan 8.280 nan 0.000 0.532 112 A N 0.146 123.102 122.820 0.226 0.000 1.883 112 A HA -0.213 4.108 4.320 0.002 0.000 0.217 112 A C 2.150 179.786 177.584 0.087 0.000 1.186 112 A CA 1.680 53.804 52.037 0.145 0.000 0.624 112 A CB -0.513 18.557 19.000 0.117 0.000 0.822 112 A HN 0.328 nan 8.150 nan 0.000 0.444 113 Q N -1.712 118.127 119.800 0.065 0.000 2.167 113 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 113 Q C 1.878 177.866 176.000 -0.020 0.000 0.970 113 Q CA 1.576 57.389 55.803 0.016 0.000 0.855 113 Q CB -0.681 28.077 28.738 0.034 0.000 0.911 113 Q HN 0.851 nan 8.270 nan 0.000 0.438 114 Y N 2.209 122.410 120.300 -0.165 0.000 2.181 114 Y HA -0.177 4.374 4.550 0.002 0.000 0.288 114 Y C 1.756 177.613 175.900 -0.072 0.000 1.146 114 Y CA 1.667 59.676 58.100 -0.153 0.000 1.164 114 Y CB 0.098 38.465 38.460 -0.156 0.000 0.982 114 Y HN 0.172 nan 8.280 nan 0.000 0.515 115 E N -0.323 119.847 120.200 -0.050 0.000 2.208 115 E HA -0.145 4.206 4.350 0.002 0.000 0.193 115 E C 2.007 178.533 176.600 -0.123 0.000 0.988 115 E CA 0.741 57.081 56.400 -0.100 0.000 0.828 115 E CB -0.070 29.655 29.700 0.042 0.000 0.763 115 E HN 0.438 nan 8.360 nan 0.000 0.478 116 K N 0.799 121.147 120.400 -0.086 0.000 2.209 116 K HA -0.128 4.193 4.320 0.002 0.000 0.204 116 K C 1.757 178.281 176.600 -0.127 0.000 1.048 116 K CA 0.980 57.222 56.287 -0.074 0.000 0.940 116 K CB -0.080 32.399 32.500 -0.034 0.000 0.729 116 K HN 0.186 nan 8.250 nan 0.000 0.451 117 I N -1.274 119.179 120.570 -0.195 0.000 3.810 117 I HA 0.101 4.272 4.170 0.002 0.000 0.322 117 I C -0.833 175.050 176.117 -0.391 0.000 1.288 117 I CA -0.209 60.956 61.300 -0.224 0.000 1.143 117 I CB -0.411 37.485 38.000 -0.173 0.000 1.012 117 I HN -0.104 nan 8.210 nan 0.000 0.423 118 K N 0.984 121.084 120.400 -0.499 0.000 4.868 118 K HA -0.121 4.200 4.320 0.002 0.000 0.314 118 K C -2.195 173.570 176.600 -1.391 0.000 0.932 118 K CA 0.351 56.055 56.287 -0.971 0.000 0.998 118 K CB -1.001 31.036 32.500 -0.772 0.000 1.704 118 K HN 0.316 nan 8.250 nan 0.000 0.426 119 P HA 0.060 nan 4.420 nan 0.000 0.220 119 P C -1.310 175.423 177.300 -0.945 0.000 1.806 119 P CA 0.130 62.642 63.100 -0.980 0.000 0.976 119 P CB -0.409 30.783 31.700 -0.846 0.000 1.952 120 Y N -1.752 117.818 120.300 -1.217 0.000 2.558 120 Y HA 0.444 4.994 4.550 0.001 0.000 0.333 120 Y C -0.594 174.920 175.900 -0.644 0.000 1.125 120 Y CA -2.321 55.370 58.100 -0.681 0.000 1.039 120 Y CB 0.332 38.624 38.460 -0.280 0.000 1.331 120 Y HN -0.219 nan 8.280 nan 0.000 0.456 121 L N 3.473 124.740 121.223 0.073 0.000 2.559 121 L HA 0.203 4.544 4.340 0.002 0.000 0.274 121 L C -0.782 176.122 176.870 0.056 0.000 1.205 121 L CA 0.526 55.451 54.840 0.142 0.000 0.907 121 L CB -0.028 42.143 42.059 0.188 0.000 1.153 121 L HN 0.700 nan 8.230 nan 0.000 0.490 122 L N 6.405 127.634 121.223 0.010 0.000 2.356 122 L HA 0.402 4.743 4.340 0.002 0.000 0.264 122 L C -0.148 176.723 176.870 0.002 0.000 1.029 122 L CA -0.235 54.611 54.840 0.009 0.000 0.897 122 L CB 0.445 42.488 42.059 -0.026 0.000 1.256 122 L HN 0.636 nan 8.230 nan 0.000 0.444 123 N N 1.994 120.702 118.700 0.012 0.000 2.424 123 N HA 0.067 4.808 4.740 0.002 0.000 0.271 123 N C 0.679 176.203 175.510 0.024 0.000 0.985 123 N CA -0.373 52.681 53.050 0.006 0.000 0.921 123 N CB 1.536 40.026 38.487 0.005 0.000 1.149 123 N HN 0.533 nan 8.380 nan 0.000 0.492 124 N N 3.501 122.211 118.700 0.018 0.000 2.453 124 N HA -0.020 4.721 4.740 0.002 0.000 0.183 124 N C 1.227 176.753 175.510 0.027 0.000 1.041 124 N CA 1.397 54.459 53.050 0.019 0.000 0.900 124 N CB -0.137 38.358 38.487 0.012 0.000 0.961 124 N HN 0.780 nan 8.380 nan 0.000 0.443 125 G N -1.249 107.577 108.800 0.043 0.000 2.258 125 G HA2 -0.306 3.655 3.960 0.002 0.000 0.233 125 G HA3 -0.306 3.655 3.960 0.002 0.000 0.233 125 G C -0.164 174.761 174.900 0.041 0.000 1.006 125 G CA 0.127 45.254 45.100 0.046 0.000 0.620 125 G HN 0.500 nan 8.290 nan 0.000 0.511 126 Q N 0.498 120.318 119.800 0.034 0.000 2.395 126 Q HA 0.358 4.698 4.340 0.002 0.000 0.271 126 Q C 0.497 176.519 176.000 0.036 0.000 1.026 126 Q CA 0.134 55.954 55.803 0.027 0.000 0.900 126 Q CB 0.188 28.938 28.738 0.020 0.000 1.266 126 Q HN 0.371 nan 8.270 nan 0.000 0.430 127 N N 1.007 119.723 118.700 0.026 0.000 2.688 127 N HA -0.118 4.622 4.740 0.002 0.000 0.258 127 N C -2.468 173.064 175.510 0.036 0.000 1.016 127 N CA 0.376 53.442 53.050 0.027 0.000 0.747 127 N CB -1.157 37.347 38.487 0.029 0.000 0.895 127 N HN 0.467 nan 8.380 nan 0.000 0.543 128 P HA 0.215 nan 4.420 nan 0.000 0.269 128 P C -2.072 175.201 177.300 -0.045 0.000 1.209 128 P CA -0.634 62.462 63.100 -0.006 0.000 0.776 128 P CB 0.174 31.862 31.700 -0.020 0.000 0.876 129 P HA 0.181 nan 4.420 nan 0.000 0.276 129 P C 0.545 177.783 177.300 -0.103 0.000 1.244 129 P CA -0.427 62.601 63.100 -0.120 0.000 0.801 129 P CB 0.728 32.290 31.700 -0.230 0.000 1.006 130 A N 2.638 125.417 122.820 -0.069 0.000 1.877 130 A HA -0.150 4.171 4.320 0.002 0.000 0.216 130 A C 1.836 179.382 177.584 -0.065 0.000 1.186 130 A CA 1.396 53.401 52.037 -0.054 0.000 0.620 130 A CB -0.431 18.547 19.000 -0.037 0.000 0.822 130 A HN 0.616 nan 8.150 nan 0.000 0.443 131 R N -1.221 119.234 120.500 -0.075 0.000 2.271 131 R HA 0.232 4.572 4.340 0.002 0.000 0.117 131 R C -0.107 176.126 176.300 -0.113 0.000 1.644 131 R CA -0.092 55.963 56.100 -0.075 0.000 1.414 131 R CB -0.194 30.078 30.300 -0.048 0.000 1.196 131 R HN 0.495 nan 8.270 nan 0.000 0.447 132 E N 2.808 122.957 120.200 -0.085 0.000 2.319 132 E HA 0.090 4.441 4.350 0.002 0.000 0.268 132 E C -0.740 175.802 176.600 -0.097 0.000 1.050 132 E CA -0.312 56.036 56.400 -0.087 0.000 0.878 132 E CB 0.593 30.279 29.700 -0.025 0.000 1.066 132 E HN 0.301 nan 8.360 nan 0.000 0.406 133 H N 1.823 120.886 119.070 -0.013 0.000 3.034 133 H HA 0.038 4.594 4.556 0.001 0.000 0.324 133 H C 0.016 175.332 175.328 -0.020 0.000 1.015 133 H CA 0.366 56.405 56.048 -0.015 0.000 1.429 133 H CB 0.309 30.063 29.762 -0.014 0.000 1.429 133 H HN 0.311 nan 8.280 nan 0.000 0.585 134 L N 4.077 125.358 121.223 0.096 0.000 2.325 134 L HA 0.146 4.487 4.340 0.002 0.000 0.284 134 L C 0.686 177.576 176.870 0.033 0.000 1.089 134 L CA 0.242 55.108 54.840 0.043 0.000 0.836 134 L CB 0.335 42.408 42.059 0.023 0.000 1.184 134 L HN 0.457 nan 8.230 nan 0.000 0.444 135 Q N 4.232 124.040 119.800 0.012 0.000 2.320 135 Q HA 0.358 4.699 4.340 0.002 0.000 0.268 135 Q C -0.682 175.306 176.000 -0.021 0.000 1.023 135 Q CA -0.941 54.855 55.803 -0.012 0.000 0.744 135 Q CB 1.448 30.170 28.738 -0.028 0.000 1.246 135 Q HN 0.474 nan 8.270 nan 0.000 0.462 136 M N 4.074 123.662 119.600 -0.021 0.000 2.250 136 M HA 0.106 4.587 4.480 0.002 0.000 0.325 136 M C -1.714 174.569 176.300 -0.028 0.000 1.084 136 M CA -1.957 53.331 55.300 -0.021 0.000 1.161 136 M CB -0.415 32.175 32.600 -0.018 0.000 1.481 136 M HN 0.432 nan 8.290 nan 0.000 0.449 137 P HA -0.190 nan 4.420 nan 0.000 0.216 137 P C 1.288 178.571 177.300 -0.028 0.000 1.150 137 P CA 1.390 64.475 63.100 -0.026 0.000 0.843 137 P CB 0.053 31.742 31.700 -0.018 0.000 0.787 138 E N -0.104 120.082 120.200 -0.024 0.000 2.051 138 E HA -0.249 4.102 4.350 0.002 0.000 0.192 138 E C 1.989 178.568 176.600 -0.037 0.000 0.991 138 E CA 1.210 57.596 56.400 -0.025 0.000 0.799 138 E CB -0.279 29.409 29.700 -0.020 0.000 0.748 138 E HN 0.278 nan 8.360 nan 0.000 0.449 139 Q N -0.236 119.538 119.800 -0.043 0.000 2.119 139 Q HA -0.173 4.168 4.340 0.002 0.000 0.201 139 Q C 2.263 178.218 176.000 -0.076 0.000 0.972 139 Q CA 1.314 57.082 55.803 -0.059 0.000 0.847 139 Q CB -0.118 28.586 28.738 -0.056 0.000 0.903 139 Q HN 0.018 nan 8.270 nan 0.000 0.433 140 R N 1.600 122.058 120.500 -0.070 0.000 2.115 140 R HA -0.122 4.219 4.340 0.002 0.000 0.230 140 R C 1.380 177.633 176.300 -0.077 0.000 1.111 140 R CA 1.526 57.573 56.100 -0.088 0.000 0.976 140 R CB -0.113 30.138 30.300 -0.082 0.000 0.870 140 R HN 0.282 nan 8.270 nan 0.000 0.445 141 E N 0.099 120.270 120.200 -0.050 0.000 2.268 141 E HA -0.139 4.212 4.350 0.002 0.000 0.195 141 E C 1.477 178.061 176.600 -0.026 0.000 0.995 141 E CA 0.933 57.317 56.400 -0.026 0.000 0.836 141 E CB 0.050 29.741 29.700 -0.015 0.000 0.763 141 E HN 0.369 nan 8.360 nan 0.000 0.491 142 K N 0.324 120.689 120.400 -0.057 0.000 2.283 142 K HA -0.062 4.259 4.320 0.002 0.000 0.202 142 K C 1.828 178.379 176.600 -0.082 0.000 1.048 142 K CA 0.644 56.884 56.287 -0.078 0.000 0.948 142 K CB 0.090 32.514 32.500 -0.128 0.000 0.742 142 K HN 0.197 nan 8.250 nan 0.000 0.458 143 L N 0.786 121.964 121.223 -0.076 0.000 2.418 143 L HA 0.004 4.345 4.340 0.002 0.000 0.218 143 L C 0.133 177.070 176.870 0.112 0.000 1.125 143 L CA 0.123 54.932 54.840 -0.051 0.000 0.835 143 L CB -0.200 41.776 42.059 -0.140 0.000 0.953 143 L HN 0.059 nan 8.230 nan 0.000 0.454 144 D N 1.026 121.491 120.400 0.108 0.000 2.458 144 D HA 0.229 4.870 4.640 0.002 0.000 0.243 144 D C 1.205 177.568 176.300 0.105 0.000 1.146 144 D CA 1.317 55.418 54.000 0.170 0.000 0.877 144 D CB 1.160 42.024 40.800 0.107 0.000 1.176 144 D HN 0.279 nan 8.370 nan 0.000 0.461 145 G N 1.553 110.393 108.800 0.066 0.000 2.176 145 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 145 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 145 G C 0.795 175.712 174.900 0.028 0.000 0.979 145 G CA 0.378 45.491 45.100 0.022 0.000 0.641 145 G HN 0.496 nan 8.290 nan 0.000 0.530 146 L N -1.655 119.599 121.223 0.052 0.000 2.663 146 L HA 0.242 4.583 4.340 0.002 0.000 0.218 146 L C 2.205 179.097 176.870 0.038 0.000 1.043 146 L CA 0.707 55.582 54.840 0.058 0.000 0.876 146 L CB -0.380 41.721 42.059 0.071 0.000 1.263 146 L HN 0.326 nan 8.230 nan 0.000 0.486 147 Y N 0.341 120.610 120.300 -0.052 0.000 2.546 147 Y HA 0.131 4.682 4.550 0.001 0.000 0.287 147 Y C 1.631 177.519 175.900 -0.020 0.000 1.158 147 Y CA 0.311 58.377 58.100 -0.058 0.000 1.307 147 Y CB -0.435 37.973 38.460 -0.086 0.000 1.036 147 Y HN 0.062 nan 8.280 nan 0.000 0.532 148 E N 0.403 120.223 120.200 -0.633 0.000 2.482 148 E HA 0.005 4.356 4.350 0.002 0.000 0.196 148 E C 0.575 177.036 176.600 -0.232 0.000 1.047 148 E CA 0.185 56.245 56.400 -0.567 0.000 0.869 148 E CB -0.294 29.114 29.700 -0.487 0.000 0.836 148 E HN 0.450 nan 8.360 nan 0.000 0.520 149 C N 1.482 120.704 119.300 -0.130 0.000 2.538 149 C HA -0.002 4.459 4.460 0.002 0.000 0.408 149 C C 1.651 176.616 174.990 -0.040 0.000 1.421 149 C CA -0.202 58.784 59.018 -0.054 0.000 1.642 149 C CB -0.847 26.892 27.740 -0.002 0.000 2.553 149 C HN 0.594 nan 8.230 nan 0.000 0.604 150 I N 4.297 124.848 120.570 -0.032 0.000 3.928 150 I HA 0.278 4.449 4.170 0.002 0.000 0.335 150 I C 0.645 176.765 176.117 0.006 0.000 1.325 150 I CA -0.135 61.153 61.300 -0.020 0.000 1.107 150 I CB -0.396 37.587 38.000 -0.029 0.000 1.014 150 I HN 0.748 nan 8.210 nan 0.000 0.400 151 L N 1.369 122.611 121.223 0.033 0.000 3.660 151 L HA -0.270 4.071 4.340 0.002 0.000 0.440 151 L C 1.606 178.501 176.870 0.042 0.000 1.262 151 L CA 0.312 55.238 54.840 0.143 0.000 0.837 151 L CB -2.178 39.961 42.059 0.134 0.000 1.689 151 L HN 0.816 nan 8.230 nan 0.000 0.890 152 C N -2.350 116.904 119.300 -0.077 0.000 2.563 152 C HA 0.618 5.079 4.460 0.002 0.000 0.268 152 C C 2.067 176.816 174.990 -0.401 0.000 1.365 152 C CA 0.303 59.216 59.018 -0.176 0.000 1.754 152 C CB 0.165 27.836 27.740 -0.114 0.000 1.932 152 C HN 1.538 nan 8.230 nan 0.000 0.536 153 A N -0.946 121.526 122.820 -0.580 0.000 2.952 153 A HA -0.266 4.055 4.320 0.002 0.000 0.252 153 A C 1.355 178.669 177.584 -0.449 0.000 1.323 153 A CA 1.008 52.460 52.037 -0.976 0.000 0.957 153 A CB -2.648 15.356 19.000 -1.660 0.000 1.130 153 A HN 0.815 nan 8.150 nan 0.000 0.799 154 C N -0.788 118.356 119.300 -0.259 0.000 2.425 154 C HA -0.197 4.264 4.460 0.002 0.000 0.277 154 C C 2.956 177.871 174.990 -0.124 0.000 1.280 154 C CA 1.544 60.469 59.018 -0.155 0.000 1.744 154 C CB -1.774 25.902 27.740 -0.106 0.000 1.989 154 C HN 1.219 nan 8.230 nan 0.000 0.491 155 C N -0.268 118.957 119.300 -0.125 0.000 2.489 155 C HA -0.025 4.436 4.460 0.002 0.000 0.279 155 C C 2.839 177.737 174.990 -0.153 0.000 1.266 155 C CA 1.244 60.198 59.018 -0.107 0.000 1.707 155 C CB -1.523 26.171 27.740 -0.076 0.000 2.059 155 C HN 0.523 nan 8.230 nan 0.000 0.481 156 S N 1.775 117.341 115.700 -0.223 0.000 2.382 156 S HA -0.137 4.334 4.470 0.002 0.000 0.228 156 S C 1.927 176.354 174.600 -0.289 0.000 1.027 156 S CA 2.116 60.044 58.200 -0.453 0.000 0.991 156 S CB -0.854 61.870 63.200 -0.794 0.000 0.823 156 S HN 0.922 nan 8.310 nan 0.000 0.469 157 T N -0.047 114.437 114.554 -0.116 0.000 3.215 157 T HA 0.105 4.456 4.350 0.002 0.000 0.254 157 T C 1.292 176.200 174.700 0.347 0.000 1.149 157 T CA 0.801 63.020 62.100 0.199 0.000 1.042 157 T CB -0.204 68.703 68.868 0.066 0.000 0.966 157 T HN 0.405 nan 8.240 nan 0.000 0.534 158 S N -1.015 114.710 115.700 0.041 0.000 2.603 158 S HA 0.249 4.720 4.470 0.002 0.000 0.232 158 S C 0.600 174.904 174.600 -0.493 0.000 1.016 158 S CA -0.568 57.615 58.200 -0.029 0.000 0.976 158 S CB -0.486 62.702 63.200 -0.020 0.000 0.921 158 S HN 0.539 nan 8.310 nan 0.000 0.516 159 C N 3.918 122.864 119.300 -0.589 0.000 2.303 159 C HA 0.610 5.071 4.460 0.002 0.000 0.341 159 C C -1.326 172.962 174.990 -1.169 0.000 1.244 159 C CA -1.848 56.799 59.018 -0.618 0.000 1.765 159 C CB 0.666 28.298 27.740 -0.181 0.000 2.379 159 C HN 0.294 nan 8.230 nan 0.000 0.530 160 P HA -0.119 nan 4.420 nan 0.000 0.216 160 P C 1.795 178.573 177.300 -0.871 0.000 1.153 160 P CA 1.662 64.062 63.100 -1.166 0.000 0.858 160 P CB 0.118 31.597 31.700 -0.369 0.000 0.789 161 S N -1.531 113.957 115.700 -0.354 0.000 2.383 161 S HA -0.173 4.298 4.470 0.002 0.000 0.229 161 S C 1.610 176.238 174.600 0.047 0.000 1.030 161 S CA 1.034 59.154 58.200 -0.133 0.000 1.002 161 S CB -1.116 61.857 63.200 -0.379 0.000 0.829 161 S HN 0.127 nan 8.310 nan 0.000 0.467 162 F N 0.946 120.881 119.950 -0.024 0.000 2.259 162 F HA -0.031 4.497 4.527 0.002 0.000 0.298 162 F C 1.672 177.522 175.800 0.083 0.000 1.088 162 F CA 0.846 58.940 58.000 0.156 0.000 1.358 162 F CB -0.207 38.851 39.000 0.096 0.000 1.040 162 F HN 0.226 nan 8.300 nan 0.000 0.505 163 W N -0.193 120.946 121.300 -0.268 0.000 2.358 163 W HA -0.164 4.497 4.660 0.001 0.000 0.303 163 W C 2.174 178.504 176.519 -0.314 0.000 1.208 163 W CA 0.869 57.915 57.345 -0.499 0.000 1.274 163 W CB -1.804 27.046 29.460 -1.016 0.000 1.138 163 W HN 0.181 nan 8.180 nan 0.000 0.515 164 W N -0.544 120.906 121.300 0.250 0.000 2.476 164 W HA -0.031 4.630 4.660 0.002 0.000 0.281 164 W C 0.670 177.240 176.519 0.084 0.000 1.230 164 W CA 0.400 57.833 57.345 0.147 0.000 1.287 164 W CB -0.474 29.067 29.460 0.134 0.000 1.108 164 W HN -0.297 nan 8.180 nan 0.000 0.567 165 N N 0.203 119.050 118.700 0.245 0.000 2.733 165 N HA 0.098 4.839 4.740 0.002 0.000 0.271 165 N C -2.280 173.225 175.510 -0.008 0.000 1.720 165 N CA -0.748 52.385 53.050 0.139 0.000 0.803 165 N CB 0.993 39.629 38.487 0.248 0.000 1.208 165 N HN -0.085 nan 8.380 nan 0.000 0.498 166 P HA -0.080 nan 4.420 nan 0.000 0.226 166 P C 0.551 177.691 177.300 -0.268 0.000 1.153 166 P CA 1.173 63.874 63.100 -0.665 0.000 0.777 166 P CB 0.383 31.669 31.700 -0.691 0.000 0.794 167 D N -0.771 119.560 120.400 -0.116 0.000 2.367 167 D HA -0.006 4.635 4.640 0.002 0.000 0.207 167 D C 1.407 177.690 176.300 -0.030 0.000 1.034 167 D CA 0.485 54.453 54.000 -0.054 0.000 0.861 167 D CB -0.051 40.718 40.800 -0.053 0.000 0.943 167 D HN 0.196 nan 8.370 nan 0.000 0.515 168 K N -0.916 119.481 120.400 -0.006 0.000 2.362 168 K HA 0.126 4.447 4.320 0.002 0.000 0.203 168 K C 0.126 176.870 176.600 0.240 0.000 1.198 168 K CA -0.464 55.836 56.287 0.022 0.000 0.908 168 K CB 0.514 32.855 32.500 -0.265 0.000 1.236 168 K HN -0.032 nan 8.250 nan 0.000 0.487 169 F N 3.147 123.190 119.950 0.155 0.000 2.504 169 F HA 0.057 4.585 4.527 0.002 0.000 0.369 169 F C 1.217 177.149 175.800 0.221 0.000 1.082 169 F CA -0.866 57.262 58.000 0.215 0.000 1.216 169 F CB 0.423 39.566 39.000 0.239 0.000 1.108 169 F HN -0.071 nan 8.300 nan 0.000 0.554 170 I N 4.435 124.798 120.570 -0.345 0.000 2.361 170 I HA -0.024 4.147 4.170 0.002 0.000 0.251 170 I C 1.466 177.296 176.117 -0.478 0.000 1.133 170 I CA 1.555 62.661 61.300 -0.322 0.000 1.413 170 I CB -1.915 35.932 38.000 -0.256 0.000 1.073 170 I HN 0.785 nan 8.210 nan 0.000 0.424 171 G N 0.403 108.463 108.800 -1.233 0.000 2.707 171 G HA2 -0.142 3.819 3.960 0.002 0.000 0.686 171 G HA3 -0.142 3.819 3.960 0.002 0.000 0.686 171 G C -2.097 172.515 174.900 -0.480 0.000 1.315 171 G CA -0.356 44.274 45.100 -0.784 0.000 0.832 171 G HN -0.009 nan 8.290 nan 0.000 0.573 172 P HA -0.063 nan 4.420 nan 0.000 0.213 172 P C 2.383 179.623 177.300 -0.100 0.000 1.170 172 P CA 3.151 66.184 63.100 -0.112 0.000 0.898 172 P CB -0.095 31.561 31.700 -0.074 0.000 0.787 173 A N -0.172 122.598 122.820 -0.084 0.000 1.865 173 A HA -0.142 4.179 4.320 0.002 0.000 0.217 173 A C 2.558 180.111 177.584 -0.052 0.000 1.191 173 A CA 2.419 54.444 52.037 -0.022 0.000 0.623 173 A CB -2.009 17.063 19.000 0.121 0.000 0.826 173 A HN 0.286 nan 8.150 nan 0.000 0.444 174 G N -0.402 108.308 108.800 -0.150 0.000 2.440 174 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 174 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 174 G C 1.553 176.426 174.900 -0.045 0.000 1.154 174 G CA 1.108 46.160 45.100 -0.080 0.000 0.767 174 G HN 0.441 nan 8.290 nan 0.000 0.552 175 L N -0.388 120.777 121.223 -0.096 0.000 2.156 175 L HA 0.073 4.414 4.340 0.002 0.000 0.208 175 L C 2.676 179.562 176.870 0.027 0.000 1.095 175 L CA 0.306 55.113 54.840 -0.055 0.000 0.770 175 L CB -0.333 41.664 42.059 -0.103 0.000 0.914 175 L HN 0.231 nan 8.230 nan 0.000 0.439 176 L N 0.145 121.386 121.223 0.030 0.000 2.046 176 L HA -0.185 4.156 4.340 0.002 0.000 0.208 176 L C 2.628 179.574 176.870 0.127 0.000 1.077 176 L CA 1.825 56.715 54.840 0.083 0.000 0.747 176 L CB -0.369 41.722 42.059 0.053 0.000 0.896 176 L HN 0.159 nan 8.230 nan 0.000 0.432 177 A N -0.602 122.297 122.820 0.131 0.000 1.930 177 A HA -0.037 4.284 4.320 0.002 0.000 0.217 177 A C 2.446 180.151 177.584 0.202 0.000 1.175 177 A CA 1.426 53.579 52.037 0.193 0.000 0.627 177 A CB -1.048 18.148 19.000 0.327 0.000 0.815 177 A HN 0.558 nan 8.150 nan 0.000 0.443 178 A N -1.360 121.541 122.820 0.134 0.000 1.883 178 A HA -0.164 4.157 4.320 0.002 0.000 0.217 178 A C 2.157 179.845 177.584 0.173 0.000 1.186 178 A CA 1.764 53.871 52.037 0.118 0.000 0.624 178 A CB -0.843 18.183 19.000 0.042 0.000 0.822 178 A HN 0.688 nan 8.150 nan 0.000 0.444 179 Y N 0.977 121.296 120.300 0.031 0.000 2.293 179 Y HA -0.183 4.368 4.550 0.001 0.000 0.291 179 Y C 2.402 178.295 175.900 -0.011 0.000 1.137 179 Y CA 1.827 59.935 58.100 0.014 0.000 1.202 179 Y CB -0.367 38.101 38.460 0.014 0.000 0.990 179 Y HN 0.421 nan 8.280 nan 0.000 0.537 180 R N -0.418 120.058 120.500 -0.040 0.000 2.139 180 R HA -0.203 4.137 4.340 0.002 0.000 0.243 180 R C 1.252 177.299 176.300 -0.421 0.000 1.145 180 R CA 2.362 58.312 56.100 -0.250 0.000 0.976 180 R CB -1.215 28.939 30.300 -0.243 0.000 0.866 180 R HN 0.329 nan 8.270 nan 0.000 0.449 181 F N -0.476 119.396 119.950 -0.130 0.000 2.656 181 F HA 0.264 4.792 4.527 0.002 0.000 0.291 181 F C 1.757 177.460 175.800 -0.161 0.000 1.122 181 F CA 0.094 58.011 58.000 -0.139 0.000 1.427 181 F CB 0.021 38.939 39.000 -0.135 0.000 1.125 181 F HN -0.092 nan 8.300 nan 0.000 0.583 182 L N 0.179 121.391 121.223 -0.020 0.000 2.083 182 L HA -0.165 4.176 4.340 0.002 0.000 0.209 182 L C 1.631 178.397 176.870 -0.175 0.000 1.083 182 L CA 1.159 55.961 54.840 -0.063 0.000 0.752 182 L CB -0.410 41.659 42.059 0.016 0.000 0.899 182 L HN 0.196 nan 8.230 nan 0.000 0.433 183 I N -4.526 115.821 120.570 -0.371 0.000 3.941 183 I HA 0.209 4.380 4.170 0.002 0.000 0.335 183 I C 0.300 176.263 176.117 -0.257 0.000 1.402 183 I CA -0.517 60.568 61.300 -0.358 0.000 1.112 183 I CB -0.438 37.209 38.000 -0.587 0.000 1.043 183 I HN -0.118 nan 8.210 nan 0.000 0.395 184 D N 1.730 122.004 120.400 -0.210 0.000 2.339 184 D HA 0.068 4.709 4.640 0.002 0.000 0.256 184 D C 1.460 177.687 176.300 -0.122 0.000 1.214 184 D CA 0.569 54.467 54.000 -0.170 0.000 0.877 184 D CB 1.367 42.069 40.800 -0.163 0.000 1.111 184 D HN 0.342 nan 8.370 nan 0.000 0.478 185 S N 3.993 119.622 115.700 -0.117 0.000 2.465 185 S HA -0.185 4.286 4.470 0.002 0.000 0.241 185 S C 1.512 176.048 174.600 -0.108 0.000 1.000 185 S CA 0.721 58.865 58.200 -0.094 0.000 0.964 185 S CB -0.044 63.110 63.200 -0.077 0.000 0.763 185 S HN 0.540 nan 8.310 nan 0.000 0.512 186 R N 0.968 121.380 120.500 -0.146 0.000 2.276 186 R HA 0.237 4.578 4.340 0.002 0.000 0.196 186 R C 0.303 176.490 176.300 -0.188 0.000 0.961 186 R CA 0.419 56.368 56.100 -0.253 0.000 1.024 186 R CB -0.042 30.050 30.300 -0.346 0.000 0.940 186 R HN 0.466 nan 8.270 nan 0.000 0.480 187 D N 0.872 121.220 120.400 -0.088 0.000 2.264 187 D HA 0.002 4.643 4.640 0.002 0.000 0.250 187 D C 0.427 176.704 176.300 -0.039 0.000 1.113 187 D CA 0.299 54.279 54.000 -0.032 0.000 0.871 187 D CB 1.556 42.379 40.800 0.039 0.000 1.167 187 D HN 0.088 nan 8.370 nan 0.000 0.447 188 T N 0.283 114.819 114.554 -0.031 0.000 3.085 188 T HA 0.158 4.509 4.350 0.002 0.000 0.264 188 T C 0.295 174.986 174.700 -0.014 0.000 1.019 188 T CA -0.363 61.724 62.100 -0.022 0.000 0.910 188 T CB 0.313 69.171 68.868 -0.016 0.000 1.059 188 T HN 0.245 nan 8.240 nan 0.000 0.542 189 E N 1.311 121.501 120.200 -0.017 0.000 2.939 189 E HA 0.233 4.584 4.350 0.002 0.000 0.215 189 E C 0.751 177.341 176.600 -0.017 0.000 1.025 189 E CA -0.119 56.270 56.400 -0.018 0.000 1.259 189 E CB 0.423 30.107 29.700 -0.026 0.000 1.228 189 E HN 0.396 nan 8.360 nan 0.000 0.443 190 T N 0.815 115.363 114.554 -0.010 0.000 2.708 190 T HA -0.141 4.210 4.350 0.002 0.000 0.266 190 T C 1.182 175.885 174.700 0.006 0.000 1.037 190 T CA 1.334 63.433 62.100 -0.002 0.000 1.146 190 T CB 0.045 68.913 68.868 -0.001 0.000 0.865 190 T HN 0.140 nan 8.240 nan 0.000 0.435 191 D N 0.693 121.096 120.400 0.006 0.000 2.144 191 D HA -0.050 4.591 4.640 0.002 0.000 0.199 191 D C 2.364 178.670 176.300 0.009 0.000 0.984 191 D CA 0.898 54.905 54.000 0.012 0.000 0.834 191 D CB -0.485 40.322 40.800 0.011 0.000 0.955 191 D HN 0.254 nan 8.370 nan 0.000 0.465 192 S N -0.311 115.389 115.700 0.001 0.000 2.368 192 S HA -0.089 4.382 4.470 0.002 0.000 0.224 192 S C 1.886 176.480 174.600 -0.009 0.000 1.029 192 S CA 0.764 58.961 58.200 -0.004 0.000 0.988 192 S CB 0.122 63.316 63.200 -0.010 0.000 0.838 192 S HN 0.156 nan 8.310 nan 0.000 0.462 193 R N 0.427 120.917 120.500 -0.018 0.000 2.081 193 R HA 0.021 4.362 4.340 0.002 0.000 0.235 193 R C 2.305 178.605 176.300 -0.000 0.000 1.131 193 R CA 1.438 57.523 56.100 -0.026 0.000 0.960 193 R CB -0.497 29.782 30.300 -0.034 0.000 0.856 193 R HN 0.396 nan 8.270 nan 0.000 0.436 194 L N 0.682 121.915 121.223 0.016 0.000 2.093 194 L HA -0.175 4.166 4.340 0.002 0.000 0.208 194 L C 1.472 178.367 176.870 0.041 0.000 1.085 194 L CA 1.051 55.912 54.840 0.034 0.000 0.755 194 L CB -0.404 41.681 42.059 0.042 0.000 0.904 194 L HN 0.119 nan 8.230 nan 0.000 0.435 195 D N 0.090 120.510 120.400 0.032 0.000 2.310 195 D HA -0.099 4.542 4.640 0.002 0.000 0.212 195 D C 1.895 178.219 176.300 0.039 0.000 0.965 195 D CA 1.158 55.180 54.000 0.037 0.000 0.879 195 D CB -0.104 40.711 40.800 0.026 0.000 0.921 195 D HN 0.329 nan 8.370 nan 0.000 0.510 196 G N -0.620 108.197 108.800 0.029 0.000 3.189 196 G HA2 0.183 4.144 3.960 0.002 0.000 0.225 196 G HA3 0.183 4.144 3.960 0.002 0.000 0.225 196 G C 0.843 175.769 174.900 0.043 0.000 1.159 196 G CA -0.156 44.961 45.100 0.028 0.000 0.763 196 G HN 0.232 nan 8.290 nan 0.000 0.549 197 L N 0.035 121.292 121.223 0.057 0.000 3.229 197 L HA 0.251 4.592 4.340 0.002 0.000 0.286 197 L C 1.567 178.515 176.870 0.129 0.000 1.239 197 L CA -0.032 54.852 54.840 0.073 0.000 1.035 197 L CB 0.996 43.075 42.059 0.034 0.000 1.408 197 L HN 0.023 nan 8.230 nan 0.000 0.593 198 S N -0.731 115.053 115.700 0.141 0.000 2.524 198 S HA 0.002 4.473 4.470 0.002 0.000 0.216 198 S C 0.750 175.466 174.600 0.194 0.000 0.987 198 S CA -0.234 58.078 58.200 0.187 0.000 0.909 198 S CB -0.118 63.155 63.200 0.121 0.000 0.781 198 S HN 0.545 nan 8.310 nan 0.000 0.521 199 D N 1.625 122.133 120.400 0.181 0.000 2.312 199 D HA 0.112 4.753 4.640 0.002 0.000 0.244 199 D C 1.076 177.499 176.300 0.204 0.000 1.328 199 D CA 0.154 54.261 54.000 0.178 0.000 0.965 199 D CB 0.664 41.587 40.800 0.206 0.000 1.140 199 D HN 0.085 nan 8.370 nan 0.000 0.523 200 A N -1.061 121.840 122.820 0.135 0.000 2.169 200 A HA 0.113 4.434 4.320 0.002 0.000 0.212 200 A C 1.551 179.051 177.584 -0.139 0.000 1.153 200 A CA 0.250 52.251 52.037 -0.060 0.000 0.756 200 A CB -0.470 18.381 19.000 -0.249 0.000 0.813 200 A HN 0.473 nan 8.150 nan 0.000 0.471 201 F N -1.174 118.891 119.950 0.191 0.000 2.480 201 F HA 0.063 4.591 4.527 0.001 0.000 0.280 201 F C 2.586 178.574 175.800 0.312 0.000 1.002 201 F CA 0.918 59.049 58.000 0.220 0.000 1.325 201 F CB -0.566 38.543 39.000 0.181 0.000 1.134 201 F HN 0.051 nan 8.300 nan 0.000 0.646 202 S N 0.478 116.435 115.700 0.427 0.000 2.393 202 S HA -0.218 4.253 4.470 0.002 0.000 0.235 202 S C 1.930 176.699 174.600 0.282 0.000 1.061 202 S CA 2.162 60.533 58.200 0.285 0.000 1.129 202 S CB -0.659 62.642 63.200 0.168 0.000 1.011 202 S HN 0.150 nan 8.310 nan 0.000 0.436 203 V N -1.227 118.807 119.914 0.201 0.000 3.151 203 V HA 0.237 4.358 4.120 0.002 0.000 0.241 203 V C 1.158 177.243 176.094 -0.016 0.000 1.173 203 V CA 0.483 62.807 62.300 0.041 0.000 1.154 203 V CB -0.394 31.265 31.823 -0.273 0.000 0.898 203 V HN 0.380 nan 8.190 nan 0.000 0.473 204 F N 0.457 120.444 119.950 0.061 0.000 2.816 204 F HA 0.159 4.687 4.527 0.002 0.000 0.302 204 F C 2.131 177.768 175.800 -0.272 0.000 1.178 204 F CA 0.358 58.293 58.000 -0.108 0.000 1.421 204 F CB -0.103 38.830 39.000 -0.112 0.000 1.114 204 F HN -0.044 nan 8.300 nan 0.000 0.573 205 R N -0.600 119.818 120.500 -0.137 0.000 2.299 205 R HA 0.029 4.370 4.340 0.002 0.000 0.197 205 R C 0.366 176.256 176.300 -0.684 0.000 0.971 205 R CA 0.095 55.929 56.100 -0.443 0.000 1.030 205 R CB -0.817 29.118 30.300 -0.608 0.000 0.932 205 R HN 0.216 nan 8.270 nan 0.000 0.477 206 C N 2.366 121.354 119.300 -0.520 0.000 2.566 206 C HA 0.158 4.619 4.460 0.002 0.000 0.393 206 C C 0.893 175.669 174.990 -0.357 0.000 1.309 206 C CA -0.391 58.458 59.018 -0.282 0.000 1.801 206 C CB -0.644 27.111 27.740 0.025 0.000 2.493 206 C HN 0.422 nan 8.230 nan 0.000 0.575 207 H N 3.677 122.694 119.070 -0.088 0.000 2.467 207 H HA 0.155 4.712 4.556 0.002 0.000 0.275 207 H C 1.050 176.355 175.328 -0.038 0.000 1.131 207 H CA 0.223 56.242 56.048 -0.049 0.000 0.989 207 H CB 0.206 29.940 29.762 -0.047 0.000 1.696 207 H HN 0.905 nan 8.280 nan 0.000 0.574 208 S N 0.711 116.424 115.700 0.021 0.000 3.641 208 S HA -0.176 4.295 4.470 0.002 0.000 0.346 208 S C 1.590 176.196 174.600 0.009 0.000 1.074 208 S CA 0.396 58.599 58.200 0.004 0.000 1.026 208 S CB -1.726 61.473 63.200 -0.002 0.000 0.908 208 S HN 0.502 nan 8.310 nan 0.000 0.479 209 I N 0.123 120.699 120.570 0.009 0.000 2.286 209 I HA -0.142 4.029 4.170 0.002 0.000 0.248 209 I C 1.681 177.784 176.117 -0.023 0.000 1.115 209 I CA 1.484 62.778 61.300 -0.009 0.000 1.392 209 I CB -0.226 37.753 38.000 -0.036 0.000 1.065 209 I HN 0.531 nan 8.210 nan 0.000 0.418 210 M N -0.135 119.448 119.600 -0.028 0.000 2.732 210 M HA -0.231 4.250 4.480 0.002 0.000 0.207 210 M C 0.394 176.671 176.300 -0.037 0.000 0.513 210 M CA 0.126 55.408 55.300 -0.030 0.000 0.652 210 M CB -1.845 30.741 32.600 -0.023 0.000 2.410 210 M HN 0.282 nan 8.290 nan 0.000 0.660 211 N N 0.515 119.181 118.700 -0.057 0.000 2.354 211 N HA -0.002 4.738 4.740 0.002 0.000 0.179 211 N C 1.693 177.168 175.510 -0.059 0.000 1.021 211 N CA 1.734 54.745 53.050 -0.064 0.000 0.887 211 N CB -0.179 38.242 38.487 -0.111 0.000 0.974 211 N HN 0.862 nan 8.380 nan 0.000 0.437 212 C N -0.799 118.465 119.300 -0.061 0.000 2.432 212 C HA 0.026 4.487 4.460 0.002 0.000 0.277 212 C C 2.581 177.545 174.990 -0.042 0.000 1.249 212 C CA 0.115 59.100 59.018 -0.055 0.000 1.725 212 C CB -1.228 26.484 27.740 -0.047 0.000 2.028 212 C HN 0.120 nan 8.230 nan 0.000 0.477 213 V N 3.126 123.019 119.914 -0.035 0.000 2.343 213 V HA -0.179 3.942 4.120 0.002 0.000 0.247 213 V C 3.018 179.096 176.094 -0.026 0.000 1.051 213 V CA 2.585 64.868 62.300 -0.028 0.000 1.036 213 V CB -1.215 30.593 31.823 -0.025 0.000 0.654 213 V HN 0.825 nan 8.190 nan 0.000 0.451 214 S N 0.994 116.679 115.700 -0.025 0.000 2.423 214 S HA -0.104 4.367 4.470 0.002 0.000 0.231 214 S C 1.816 176.403 174.600 -0.022 0.000 1.014 214 S CA 1.386 59.574 58.200 -0.020 0.000 0.965 214 S CB -0.308 62.882 63.200 -0.016 0.000 0.785 214 S HN 0.642 nan 8.310 nan 0.000 0.495 215 V N -1.624 118.273 119.914 -0.028 0.000 3.565 215 V HA 0.325 4.446 4.120 0.002 0.000 0.260 215 V C 1.338 177.409 176.094 -0.038 0.000 1.231 215 V CA -0.339 61.943 62.300 -0.031 0.000 1.100 215 V CB -1.253 30.550 31.823 -0.034 0.000 0.807 215 V HN 0.586 nan 8.190 nan 0.000 0.454 216 C N 5.272 124.549 119.300 -0.039 0.000 2.616 216 C HA 0.263 4.724 4.460 0.002 0.000 0.402 216 C C 0.353 175.321 174.990 -0.038 0.000 1.436 216 C CA -0.330 58.663 59.018 -0.041 0.000 1.521 216 C CB 0.226 27.944 27.740 -0.037 0.000 2.413 216 C HN 0.564 nan 8.230 nan 0.000 0.617 217 P HA -0.079 nan 4.420 nan 0.000 0.223 217 P C 0.820 178.097 177.300 -0.038 0.000 1.151 217 P CA 1.408 64.485 63.100 -0.038 0.000 0.787 217 P CB 0.028 31.703 31.700 -0.042 0.000 0.788 218 K N -1.041 119.333 120.400 -0.044 0.000 2.374 218 K HA 0.224 4.545 4.320 0.002 0.000 0.196 218 K C 1.345 177.918 176.600 -0.044 0.000 1.023 218 K CA 0.490 56.746 56.287 -0.051 0.000 1.103 218 K CB -0.599 31.860 32.500 -0.068 0.000 0.848 218 K HN 0.214 nan 8.250 nan 0.000 0.528 219 G N 2.041 110.820 108.800 -0.035 0.000 2.176 219 G HA2 -0.260 3.701 3.960 0.002 0.000 0.252 219 G HA3 -0.260 3.701 3.960 0.002 0.000 0.252 219 G C 0.072 174.957 174.900 -0.025 0.000 1.024 219 G CA 0.134 45.218 45.100 -0.027 0.000 0.755 219 G HN 0.206 nan 8.290 nan 0.000 0.507 220 L N -0.666 120.539 121.223 -0.029 0.000 2.468 220 L HA 0.528 4.869 4.340 0.002 0.000 0.254 220 L C 0.680 177.542 176.870 -0.013 0.000 1.171 220 L CA -0.948 53.879 54.840 -0.020 0.000 0.809 220 L CB 0.779 42.823 42.059 -0.025 0.000 1.155 220 L HN 0.146 nan 8.230 nan 0.000 0.473 221 N N 0.417 119.115 118.700 -0.003 0.000 2.716 221 N HA 0.265 5.006 4.740 0.002 0.000 0.253 221 N C -2.197 173.307 175.510 -0.009 0.000 1.170 221 N CA -1.827 51.218 53.050 -0.008 0.000 0.807 221 N CB 1.328 39.813 38.487 -0.004 0.000 1.183 221 N HN 0.138 nan 8.380 nan 0.000 0.524 222 P HA -0.062 nan 4.420 nan 0.000 0.218 222 P C 1.064 178.339 177.300 -0.043 0.000 1.148 222 P CA 1.282 64.369 63.100 -0.022 0.000 0.822 222 P CB 0.382 32.067 31.700 -0.025 0.000 0.784 223 T N -0.606 113.921 114.554 -0.046 0.000 2.684 223 T HA -0.187 4.164 4.350 0.002 0.000 0.267 223 T C 1.894 176.527 174.700 -0.113 0.000 1.036 223 T CA 1.288 63.349 62.100 -0.065 0.000 1.148 223 T CB -0.466 68.369 68.868 -0.054 0.000 0.863 223 T HN 0.156 nan 8.240 nan 0.000 0.436 224 R N 0.885 121.321 120.500 -0.107 0.000 2.081 224 R HA -0.020 4.321 4.340 0.002 0.000 0.235 224 R C 2.625 178.786 176.300 -0.232 0.000 1.131 224 R CA 1.327 57.323 56.100 -0.174 0.000 0.960 224 R CB -0.447 29.809 30.300 -0.074 0.000 0.856 224 R HN 0.380 nan 8.270 nan 0.000 0.436 225 A N 1.356 124.099 122.820 -0.129 0.000 1.858 225 A HA -0.157 4.164 4.320 0.002 0.000 0.216 225 A C 2.167 179.545 177.584 -0.343 0.000 1.190 225 A CA 1.542 53.431 52.037 -0.247 0.000 0.617 225 A CB -0.588 18.379 19.000 -0.055 0.000 0.827 225 A HN 0.362 nan 8.150 nan 0.000 0.443 226 I N -0.173 120.276 120.570 -0.202 0.000 2.264 226 I HA -0.243 3.928 4.170 0.002 0.000 0.248 226 I C 2.652 178.626 176.117 -0.237 0.000 1.111 226 I CA 1.109 62.299 61.300 -0.184 0.000 1.382 226 I CB -0.676 37.258 38.000 -0.109 0.000 1.060 226 I HN 0.421 nan 8.210 nan 0.000 0.418 227 G N 0.069 108.705 108.800 -0.272 0.000 2.418 227 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 227 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 227 G C 1.513 176.219 174.900 -0.324 0.000 1.158 227 G CA 0.636 45.556 45.100 -0.300 0.000 0.771 227 G HN 0.372 nan 8.290 nan 0.000 0.545 228 H N 0.494 119.371 119.070 -0.321 0.000 2.357 228 H HA 0.040 4.597 4.556 0.002 0.000 0.301 228 H C 2.745 177.930 175.328 -0.239 0.000 1.082 228 H CA 1.061 56.907 56.048 -0.337 0.000 1.342 228 H CB -0.163 29.180 29.762 -0.699 0.000 1.389 228 H HN 0.334 nan 8.280 nan 0.000 0.511 229 I N 0.930 121.392 120.570 -0.180 0.000 2.208 229 I HA -0.275 3.895 4.170 0.002 0.000 0.245 229 I C 2.402 178.468 176.117 -0.085 0.000 1.097 229 I CA 1.276 62.535 61.300 -0.068 0.000 1.363 229 I CB -0.222 37.722 38.000 -0.092 0.000 1.051 229 I HN 0.151 nan 8.210 nan 0.000 0.413 230 K N 0.528 120.830 120.400 -0.164 0.000 2.103 230 K HA -0.140 4.181 4.320 0.002 0.000 0.207 230 K C 2.320 178.915 176.600 -0.007 0.000 1.048 230 K CA 1.700 57.894 56.287 -0.155 0.000 0.930 230 K CB -0.167 32.222 32.500 -0.184 0.000 0.716 230 K HN 0.204 nan 8.250 nan 0.000 0.444 231 S N 1.165 116.861 115.700 -0.007 0.000 2.356 231 S HA -0.121 4.350 4.470 0.002 0.000 0.223 231 S C 1.941 176.577 174.600 0.060 0.000 1.032 231 S CA 1.373 59.595 58.200 0.037 0.000 1.005 231 S CB -0.145 63.084 63.200 0.048 0.000 0.867 231 S HN 0.255 nan 8.310 nan 0.000 0.449 232 M N 0.780 120.421 119.600 0.069 0.000 2.159 232 M HA -0.065 4.416 4.480 0.002 0.000 0.263 232 M C 2.000 178.343 176.300 0.071 0.000 1.063 232 M CA 1.291 56.637 55.300 0.078 0.000 1.110 232 M CB -0.681 31.979 32.600 0.101 0.000 1.374 232 M HN 0.241 nan 8.290 nan 0.000 0.411 233 L N 0.044 121.311 121.223 0.073 0.000 2.083 233 L HA -0.195 4.146 4.340 0.002 0.000 0.209 233 L C 2.352 179.293 176.870 0.118 0.000 1.083 233 L CA 1.011 55.915 54.840 0.107 0.000 0.752 233 L CB -0.476 41.672 42.059 0.149 0.000 0.899 233 L HN 0.342 nan 8.230 nan 0.000 0.433 234 L N -0.985 120.305 121.223 0.112 0.000 2.044 234 L HA -0.201 4.140 4.340 0.002 0.000 0.205 234 L C 2.584 179.491 176.870 0.061 0.000 1.075 234 L CA 0.874 55.768 54.840 0.090 0.000 0.747 234 L CB -0.449 41.659 42.059 0.082 0.000 0.903 234 L HN 0.244 nan 8.230 nan 0.000 0.435 235 Q N 0.419 120.254 119.800 0.057 0.000 2.297 235 Q HA -0.230 4.111 4.340 0.002 0.000 0.208 235 Q C 2.106 178.131 176.000 0.041 0.000 0.981 235 Q CA 1.609 57.439 55.803 0.046 0.000 0.876 235 Q CB -0.057 28.709 28.738 0.047 0.000 0.921 235 Q HN 0.314 nan 8.270 nan 0.000 0.446 236 R N -1.416 119.113 120.500 0.048 0.000 2.167 236 R HA 0.191 4.532 4.340 0.002 0.000 0.201 236 R C 0.509 176.833 176.300 0.040 0.000 1.024 236 R CA 0.986 57.111 56.100 0.042 0.000 1.053 236 R CB 0.315 30.642 30.300 0.045 0.000 0.987 236 R HN 0.262 nan 8.270 nan 0.000 0.493 237 N N -0.293 118.435 118.700 0.048 0.000 2.200 237 N HA 0.241 4.982 4.740 0.002 0.000 0.224 237 N C -0.860 174.667 175.510 0.030 0.000 1.179 237 N CA -0.327 52.748 53.050 0.041 0.000 0.877 237 N CB 1.772 40.291 38.487 0.054 0.000 1.072 237 N HN 0.119 nan 8.380 nan 0.000 0.519 238 A N 0.000 122.838 122.820 0.030 0.000 2.254 238 A HA 0.000 4.321 4.320 0.002 0.000 0.244 238 A CA 0.000 52.048 52.037 0.018 0.000 0.836 238 A CB 0.000 19.014 19.000 0.024 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486