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 2v47_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.111 63.100 0.019 0.000 0.800 2 P CB 0.000 31.706 31.700 0.011 0.000 0.726 3 L N 0.623 121.861 121.223 0.024 0.000 3.768 3 L HA -0.007 4.333 4.340 0.000 0.000 0.418 3 L C -1.233 175.629 176.870 -0.013 0.000 0.864 3 L CA 1.232 56.083 54.840 0.020 0.000 1.827 3 L CB -1.454 40.611 42.059 0.009 0.000 1.659 3 L HN 0.597 nan 8.230 nan 0.000 0.510 4 D N -2.086 118.305 120.400 -0.015 0.000 2.738 4 D HA 0.685 5.325 4.640 0.000 0.000 0.229 4 D C -0.425 175.850 176.300 -0.041 0.000 1.200 4 D CA 0.069 54.029 54.000 -0.066 0.000 0.746 4 D CB 1.464 42.213 40.800 -0.084 0.000 1.597 4 D HN -0.106 nan 8.370 nan 0.000 0.471 5 V N -0.276 119.594 119.914 -0.073 0.000 3.130 5 V HA 0.747 4.867 4.120 0.000 0.000 0.308 5 V C 1.702 177.759 176.094 -0.062 0.000 1.572 5 V CA -0.360 61.919 62.300 -0.035 0.000 1.012 5 V CB 0.243 32.080 31.823 0.024 0.000 1.052 5 V HN 0.841 nan 8.190 nan 0.000 0.478 6 A N -0.228 122.579 122.820 -0.021 0.000 1.848 6 A HA -0.131 4.189 4.320 0.000 0.000 0.217 6 A C 1.908 179.463 177.584 -0.049 0.000 1.220 6 A CA 2.600 54.627 52.037 -0.017 0.000 0.645 6 A CB -1.005 18.007 19.000 0.021 0.000 0.842 6 A HN 0.773 nan 8.150 nan 0.000 0.451 7 L N -0.621 120.581 121.223 -0.034 0.000 2.051 7 L HA -0.315 4.025 4.340 0.000 0.000 0.214 7 L C 2.681 179.326 176.870 -0.375 0.000 1.076 7 L CA 2.283 57.060 54.840 -0.105 0.000 0.758 7 L CB -0.665 41.413 42.059 0.032 0.000 0.890 7 L HN 0.576 nan 8.230 nan 0.000 0.433 8 K N 0.352 120.443 120.400 -0.516 0.000 1.977 8 K HA -0.243 4.077 4.320 0.000 0.000 0.218 8 K C 2.293 178.699 176.600 -0.324 0.000 1.051 8 K CA 1.746 57.645 56.287 -0.646 0.000 0.953 8 K CB -0.101 32.091 32.500 -0.513 0.000 0.727 8 K HN 0.110 nan 8.250 nan 0.000 0.445 9 R N 0.513 120.884 120.500 -0.215 0.000 2.103 9 R HA -0.161 4.179 4.340 0.000 0.000 0.234 9 R C 2.384 178.681 176.300 -0.004 0.000 1.132 9 R CA 1.909 57.957 56.100 -0.088 0.000 0.925 9 R CB -0.259 30.001 30.300 -0.067 0.000 0.842 9 R HN 0.146 nan 8.270 nan 0.000 0.430 10 K N 0.174 120.561 120.400 -0.022 0.000 2.005 10 K HA -0.295 4.025 4.320 0.000 0.000 0.229 10 K C 1.985 178.605 176.600 0.034 0.000 1.050 10 K CA 2.164 58.458 56.287 0.011 0.000 0.994 10 K CB -1.259 31.258 32.500 0.028 0.000 0.736 10 K HN 0.311 nan 8.250 nan 0.000 0.448 11 Y N 0.479 120.738 120.300 -0.067 0.000 2.069 11 Y HA -0.348 4.202 4.550 0.000 0.000 0.278 11 Y C 2.404 178.316 175.900 0.019 0.000 1.175 11 Y CA 1.991 60.072 58.100 -0.032 0.000 1.134 11 Y CB -0.735 37.658 38.460 -0.112 0.000 0.965 11 Y HN 0.140 nan 8.280 nan 0.000 0.498 12 Y N 1.279 121.583 120.300 0.005 0.000 2.315 12 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 12 Y C 0.638 176.454 175.900 -0.139 0.000 1.154 12 Y CA 1.410 59.480 58.100 -0.050 0.000 1.229 12 Y CB -0.432 38.024 38.460 -0.007 0.000 0.980 12 Y HN 0.368 nan 8.280 nan 0.000 0.540 13 E N -0.391 119.814 120.200 0.007 0.000 2.191 13 E HA 0.334 4.684 4.350 0.000 0.000 0.263 13 E C 0.167 176.722 176.600 -0.074 0.000 0.881 13 E CA 0.057 56.435 56.400 -0.037 0.000 0.757 13 E CB 2.314 32.014 29.700 -0.000 0.000 1.147 13 E HN 0.301 nan 8.360 nan 0.000 0.414 14 E N 1.363 121.507 120.200 -0.093 0.000 4.141 14 E HA -0.300 4.050 4.350 0.000 0.000 0.158 14 E C 0.830 177.350 176.600 -0.132 0.000 1.031 14 E CA 1.364 57.712 56.400 -0.087 0.000 2.664 14 E CB -1.368 28.298 29.700 -0.056 0.000 1.592 14 E HN 0.349 nan 8.360 nan 0.000 0.585 15 V N 1.907 121.709 119.914 -0.188 0.000 2.217 15 V HA -0.366 3.754 4.120 0.000 0.000 0.248 15 V C 2.457 178.367 176.094 -0.305 0.000 1.050 15 V CA 2.565 64.707 62.300 -0.264 0.000 1.007 15 V CB -0.940 30.618 31.823 -0.442 0.000 0.639 15 V HN 0.300 nan 8.190 nan 0.000 0.452 16 R N 0.435 120.655 120.500 -0.466 0.000 2.162 16 R HA -0.193 4.147 4.340 0.000 0.000 0.245 16 R C 0.424 176.620 176.300 -0.174 0.000 1.129 16 R CA 2.728 58.612 56.100 -0.360 0.000 0.940 16 R CB -2.476 27.589 30.300 -0.391 0.000 0.875 16 R HN 0.555 nan 8.270 nan 0.000 0.437 17 P HA -0.055 nan 4.420 nan 0.000 0.224 17 P C 0.888 178.153 177.300 -0.059 0.000 1.157 17 P CA 0.941 63.995 63.100 -0.078 0.000 0.799 17 P CB 0.034 31.691 31.700 -0.071 0.000 0.809 18 E N 0.345 120.501 120.200 -0.073 0.000 2.401 18 E HA -0.091 4.259 4.350 0.000 0.000 0.199 18 E C 1.768 178.350 176.600 -0.029 0.000 1.023 18 E CA 0.890 57.260 56.400 -0.051 0.000 0.859 18 E CB -0.996 28.670 29.700 -0.057 0.000 0.780 18 E HN 0.250 nan 8.360 nan 0.000 0.523 19 L N -0.645 120.556 121.223 -0.037 0.000 2.388 19 L HA 0.089 4.429 4.340 0.000 0.000 0.209 19 L C 1.841 178.703 176.870 -0.013 0.000 1.061 19 L CA -0.048 54.786 54.840 -0.009 0.000 0.834 19 L CB -0.224 41.792 42.059 -0.071 0.000 1.029 19 L HN 0.106 nan 8.230 nan 0.000 0.473 20 I N 0.484 121.048 120.570 -0.009 0.000 2.361 20 I HA -0.218 3.952 4.170 0.000 0.000 0.251 20 I C 2.513 178.630 176.117 0.000 0.000 1.133 20 I CA 1.353 62.663 61.300 0.017 0.000 1.413 20 I CB -1.129 36.890 38.000 0.032 0.000 1.073 20 I HN 0.371 nan 8.210 nan 0.000 0.424 21 R N 1.309 121.803 120.500 -0.010 0.000 2.299 21 R HA -0.023 4.317 4.340 0.000 0.000 0.197 21 R C 1.872 178.155 176.300 -0.028 0.000 0.971 21 R CA 0.418 56.506 56.100 -0.020 0.000 1.030 21 R CB 0.133 30.418 30.300 -0.026 0.000 0.932 21 R HN 0.209 nan 8.270 nan 0.000 0.477 22 R N -0.970 119.530 120.500 -0.000 0.000 2.476 22 R HA 0.099 4.439 4.340 0.000 0.000 0.276 22 R C -0.054 176.197 176.300 -0.082 0.000 0.941 22 R CA 0.220 56.309 56.100 -0.018 0.000 1.088 22 R CB 0.492 30.824 30.300 0.052 0.000 1.216 22 R HN 0.124 nan 8.270 nan 0.000 0.533 23 F N -1.977 117.812 119.950 -0.267 0.000 2.764 23 F HA 0.247 4.774 4.527 0.000 0.000 0.342 23 F C 1.359 176.998 175.800 -0.268 0.000 0.873 23 F CA 0.699 58.478 58.000 -0.368 0.000 1.086 23 F CB 0.832 39.347 39.000 -0.808 0.000 0.937 23 F HN 0.127 nan 8.300 nan 0.000 0.623 24 G N -0.018 108.775 108.800 -0.012 0.000 2.176 24 G HA2 -0.323 3.637 3.960 0.000 0.000 0.253 24 G HA3 -0.323 3.637 3.960 0.000 0.000 0.253 24 G C -0.126 174.842 174.900 0.114 0.000 0.979 24 G CA -0.220 44.897 45.100 0.029 0.000 0.641 24 G HN 0.125 nan 8.290 nan 0.000 0.530 25 Y N 1.444 121.806 120.300 0.102 0.000 2.995 25 Y HA -0.134 4.416 4.550 0.000 0.000 0.381 25 Y C 2.074 178.000 175.900 0.043 0.000 1.186 25 Y CA 1.073 59.210 58.100 0.061 0.000 1.592 25 Y CB 0.210 38.675 38.460 0.008 0.000 1.061 25 Y HN 0.365 nan 8.280 nan 0.000 0.566 26 Q N 2.205 122.142 119.800 0.228 0.000 1.856 26 Q HA -0.171 4.169 4.340 0.000 0.000 0.228 26 Q C 0.989 177.056 176.000 0.112 0.000 0.987 26 Q CA 1.377 57.260 55.803 0.133 0.000 0.873 26 Q CB -0.494 28.308 28.738 0.107 0.000 0.928 26 Q HN 0.791 nan 8.270 nan 0.000 0.425 27 N N -0.409 118.349 118.700 0.096 0.000 2.288 27 N HA -0.039 4.701 4.740 0.000 0.000 0.237 27 N C -0.041 175.505 175.510 0.061 0.000 1.311 27 N CA 0.177 53.289 53.050 0.104 0.000 0.909 27 N CB 0.701 39.266 38.487 0.130 0.000 1.167 27 N HN -0.104 nan 8.380 nan 0.000 0.476 28 V N 1.405 121.357 119.914 0.065 0.000 3.099 28 V HA 0.224 4.344 4.120 0.000 0.000 0.356 28 V C -0.157 175.688 176.094 -0.416 0.000 1.364 28 V CA -0.060 62.152 62.300 -0.147 0.000 1.229 28 V CB -1.359 30.357 31.823 -0.179 0.000 1.227 28 V HN 0.684 nan 8.190 nan 0.000 0.493 29 W N 0.018 121.239 121.300 -0.131 0.000 3.471 29 W HA 0.134 4.794 4.660 0.000 0.000 0.230 29 W C 2.199 178.601 176.519 -0.196 0.000 1.105 29 W CA 0.238 57.508 57.345 -0.125 0.000 1.631 29 W CB 0.166 29.579 29.460 -0.078 0.000 0.848 29 W HN 0.308 nan 8.180 nan 0.000 0.766 30 E N 1.172 121.329 120.200 -0.071 0.000 2.510 30 E HA -0.066 4.284 4.350 0.000 0.000 0.202 30 E C 0.895 177.190 176.600 -0.508 0.000 1.072 30 E CA 0.322 56.592 56.400 -0.217 0.000 0.883 30 E CB -0.333 29.234 29.700 -0.221 0.000 0.818 30 E HN 0.033 nan 8.360 nan 0.000 0.548 31 V N 2.169 121.718 119.914 -0.608 0.000 2.963 31 V HA 0.077 4.197 4.120 0.000 0.000 0.306 31 V C -2.165 173.828 176.094 -0.168 0.000 1.077 31 V CA -1.779 60.178 62.300 -0.572 0.000 1.124 31 V CB 0.959 32.608 31.823 -0.291 0.000 0.987 31 V HN 0.099 nan 8.190 nan 0.000 0.487 32 P HA 0.174 nan 4.420 nan 0.000 0.261 32 P C -1.449 175.951 177.300 0.167 0.000 1.183 32 P CA 0.588 63.745 63.100 0.094 0.000 0.761 32 P CB 0.157 31.941 31.700 0.139 0.000 0.785 33 R N 3.084 123.632 120.500 0.079 0.000 2.514 33 R HA 0.428 4.768 4.340 0.000 0.000 0.296 33 R C -0.719 175.588 176.300 0.011 0.000 1.012 33 R CA -0.743 55.359 56.100 0.004 0.000 0.897 33 R CB 1.356 31.664 30.300 0.014 0.000 1.184 33 R HN 0.378 nan 8.270 nan 0.000 0.440 34 L N 2.905 124.126 121.223 -0.002 0.000 2.361 34 L HA 0.099 4.439 4.340 0.000 0.000 0.278 34 L C 1.286 178.091 176.870 -0.108 0.000 1.113 34 L CA 0.356 55.168 54.840 -0.046 0.000 0.849 34 L CB 1.001 42.985 42.059 -0.124 0.000 1.155 34 L HN 0.843 nan 8.230 nan 0.000 0.452 35 E N 3.824 123.972 120.200 -0.087 0.000 2.251 35 E HA 0.052 4.402 4.350 0.000 0.000 0.194 35 E C 0.268 176.787 176.600 -0.136 0.000 0.964 35 E CA 0.309 56.659 56.400 -0.083 0.000 0.868 35 E CB 0.735 30.413 29.700 -0.036 0.000 0.828 35 E HN 0.544 nan 8.360 nan 0.000 0.481 36 K N -0.722 119.585 120.400 -0.155 0.000 2.685 36 K HA 0.223 4.543 4.320 0.000 0.000 0.290 36 K C -2.101 174.403 176.600 -0.161 0.000 1.018 36 K CA -0.614 55.569 56.287 -0.172 0.000 0.860 36 K CB 1.746 34.171 32.500 -0.126 0.000 1.498 36 K HN -0.098 nan 8.250 nan 0.000 0.390 37 V N 2.476 122.282 119.914 -0.181 0.000 2.409 37 V HA 0.326 4.446 4.120 0.000 0.000 0.290 37 V C -0.747 175.227 176.094 -0.200 0.000 1.017 37 V CA -0.825 61.375 62.300 -0.167 0.000 0.841 37 V CB 1.562 33.288 31.823 -0.161 0.000 1.003 37 V HN 0.492 nan 8.190 nan 0.000 0.426 38 V N 6.889 126.707 119.914 -0.160 0.000 2.333 38 V HA 0.457 4.577 4.120 0.000 0.000 0.274 38 V C -0.008 175.993 176.094 -0.156 0.000 1.028 38 V CA -0.275 61.932 62.300 -0.155 0.000 0.851 38 V CB 1.487 33.243 31.823 -0.112 0.000 1.000 38 V HN 0.744 nan 8.190 nan 0.000 0.456 39 I N 5.529 125.982 120.570 -0.195 0.000 2.412 39 I HA 0.544 4.714 4.170 0.000 0.000 0.296 39 I C -0.589 175.454 176.117 -0.124 0.000 0.987 39 I CA -0.308 60.895 61.300 -0.162 0.000 1.180 39 I CB 1.492 39.353 38.000 -0.232 0.000 1.340 39 I HN 0.647 nan 8.210 nan 0.000 0.455 40 N N 6.426 125.077 118.700 -0.082 0.000 2.238 40 N HA 0.256 4.997 4.740 0.000 0.000 0.302 40 N C -1.455 174.029 175.510 -0.044 0.000 1.072 40 N CA -0.410 52.602 53.050 -0.064 0.000 0.792 40 N CB 2.332 40.787 38.487 -0.054 0.000 1.425 40 N HN 0.765 nan 8.380 nan 0.000 0.478 41 Q N 2.479 122.255 119.800 -0.041 0.000 2.831 41 Q HA 0.313 4.653 4.340 0.000 0.000 0.366 41 Q C 0.166 176.152 176.000 -0.023 0.000 0.899 41 Q CA -0.605 55.183 55.803 -0.026 0.000 0.987 41 Q CB -0.156 28.567 28.738 -0.025 0.000 1.382 41 Q HN 0.847 nan 8.270 nan 0.000 0.403 42 G N 2.872 111.658 108.800 -0.024 0.000 3.302 42 G HA2 -0.108 3.852 3.960 0.000 0.000 0.220 42 G HA3 -0.108 3.852 3.960 0.000 0.000 0.220 42 G C 1.190 176.078 174.900 -0.020 0.000 1.297 42 G CA 0.270 45.356 45.100 -0.023 0.000 1.213 42 G HN 0.739 nan 8.290 nan 0.000 0.508 43 L N -2.147 119.066 121.223 -0.016 0.000 2.143 43 L HA -0.184 4.156 4.340 0.000 0.000 0.231 43 L C 1.569 178.431 176.870 -0.014 0.000 1.106 43 L CA 2.301 57.134 54.840 -0.012 0.000 0.827 43 L CB -1.156 40.899 42.059 -0.007 0.000 0.915 43 L HN 0.594 nan 8.230 nan 0.000 0.448 44 G N 0.173 108.967 108.800 -0.011 0.000 1.844 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.177 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.177 44 G C -0.369 174.538 174.900 0.013 0.000 1.010 44 G CA 0.029 45.125 45.100 -0.007 0.000 1.257 44 G HN 0.861 nan 8.290 nan 0.000 0.428 45 E N 1.504 121.718 120.200 0.023 0.000 3.446 45 E HA 0.191 4.541 4.350 0.000 0.000 0.221 45 E C 0.390 177.006 176.600 0.028 0.000 1.014 45 E CA 0.939 57.361 56.400 0.037 0.000 0.913 45 E CB -0.438 29.281 29.700 0.031 0.000 0.913 45 E HN 1.767 nan 8.360 nan 0.000 0.561 46 A N 3.763 126.605 122.820 0.036 0.000 2.959 46 A HA 0.302 4.622 4.320 0.000 0.000 0.280 46 A C -0.239 177.362 177.584 0.028 0.000 0.953 46 A CA -0.723 51.329 52.037 0.025 0.000 1.047 46 A CB 0.372 19.385 19.000 0.020 0.000 1.147 46 A HN 0.322 nan 8.150 nan 0.000 0.489 47 K N 0.332 120.751 120.400 0.030 0.000 2.642 47 K HA 0.558 4.878 4.320 0.000 0.000 0.273 47 K C 0.814 177.421 176.600 0.012 0.000 1.029 47 K CA -0.534 55.768 56.287 0.024 0.000 1.071 47 K CB 0.220 32.737 32.500 0.028 0.000 1.451 47 K HN 0.476 nan 8.250 nan 0.000 0.559 48 E N 0.481 120.684 120.200 0.005 0.000 4.471 48 E HA -0.126 4.224 4.350 0.000 0.000 0.553 48 E C -0.268 176.333 176.600 0.002 0.000 1.497 48 E CA 0.759 57.159 56.400 0.001 0.000 3.644 48 E CB -0.089 29.609 29.700 -0.004 0.000 1.401 48 E HN 0.634 nan 8.360 nan 0.000 0.458 49 D N -0.971 119.429 120.400 -0.000 0.000 2.955 49 D HA -0.268 4.372 4.640 0.000 0.000 0.226 49 D C -0.943 175.357 176.300 0.000 0.000 1.178 49 D CA 0.932 54.932 54.000 0.000 0.000 0.808 49 D CB -1.146 39.655 40.800 0.002 0.000 1.099 49 D HN 0.722 nan 8.370 nan 0.000 0.421 50 A N -0.406 122.414 122.820 -0.000 0.000 2.301 50 A HA -0.235 4.085 4.320 0.000 0.000 0.283 50 A C 0.640 178.224 177.584 0.000 0.000 1.419 50 A CA 0.876 52.912 52.037 -0.001 0.000 0.730 50 A CB -0.777 18.222 19.000 -0.002 0.000 1.161 50 A HN 0.284 nan 8.150 nan 0.000 0.356 51 R N 1.427 121.928 120.500 0.002 0.000 4.902 51 R HA 0.107 4.447 4.340 0.000 0.000 0.201 51 R C 1.669 177.969 176.300 -0.001 0.000 2.020 51 R CA -0.029 56.073 56.100 0.003 0.000 1.674 51 R CB -0.774 29.530 30.300 0.006 0.000 1.349 51 R HN 0.768 nan 8.270 nan 0.000 0.813 52 I N 0.141 120.709 120.570 -0.002 0.000 2.087 52 I HA -0.313 3.857 4.170 0.000 0.000 0.240 52 I C 1.361 177.474 176.117 -0.006 0.000 1.054 52 I CA 0.841 62.138 61.300 -0.004 0.000 1.311 52 I CB -0.786 37.211 38.000 -0.005 0.000 1.024 52 I HN 0.249 nan 8.210 nan 0.000 0.402 53 L N 1.607 122.827 121.223 -0.005 0.000 4.781 53 L HA -0.246 4.094 4.340 0.000 0.000 0.529 53 L C 1.672 178.536 176.870 -0.009 0.000 0.970 53 L CA 1.062 55.898 54.840 -0.006 0.000 0.656 53 L CB -1.956 40.101 42.059 -0.004 0.000 1.662 53 L HN 0.542 nan 8.230 nan 0.000 0.707 54 E N -0.352 119.841 120.200 -0.011 0.000 2.276 54 E HA -0.095 4.255 4.350 0.000 0.000 0.193 54 E C 1.966 178.557 176.600 -0.016 0.000 0.983 54 E CA 0.025 56.416 56.400 -0.015 0.000 0.861 54 E CB 0.263 29.954 29.700 -0.014 0.000 0.817 54 E HN 0.398 nan 8.360 nan 0.000 0.485 55 K N 1.892 122.285 120.400 -0.012 0.000 2.074 55 K HA -0.172 4.148 4.320 0.000 0.000 0.209 55 K C 1.923 178.515 176.600 -0.013 0.000 1.048 55 K CA 1.515 57.795 56.287 -0.012 0.000 0.926 55 K CB -0.271 32.224 32.500 -0.009 0.000 0.713 55 K HN 0.081 nan 8.250 nan 0.000 0.444 56 A N 0.491 123.304 122.820 -0.012 0.000 2.204 56 A HA -0.131 4.189 4.320 0.000 0.000 0.220 56 A C 2.130 179.703 177.584 -0.019 0.000 1.165 56 A CA 2.150 54.180 52.037 -0.012 0.000 0.671 56 A CB -0.472 18.522 19.000 -0.010 0.000 0.792 56 A HN 0.564 nan 8.150 nan 0.000 0.473 57 A N -0.675 122.131 122.820 -0.024 0.000 2.055 57 A HA 0.182 4.502 4.320 0.000 0.000 0.205 57 A C 1.999 179.561 177.584 -0.036 0.000 1.235 57 A CA 0.975 52.991 52.037 -0.036 0.000 0.822 57 A CB -0.258 18.719 19.000 -0.038 0.000 0.903 57 A HN 0.626 nan 8.150 nan 0.000 0.473 58 Q N 0.716 120.500 119.800 -0.026 0.000 2.079 58 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 58 Q C 1.751 177.739 176.000 -0.021 0.000 0.974 58 Q CA 2.002 57.791 55.803 -0.023 0.000 0.840 58 Q CB -0.608 28.120 28.738 -0.016 0.000 0.898 58 Q HN 0.693 nan 8.270 nan 0.000 0.430 59 E N 0.427 120.618 120.200 -0.015 0.000 2.153 59 E HA -0.187 4.163 4.350 0.000 0.000 0.194 59 E C 1.883 178.475 176.600 -0.014 0.000 0.988 59 E CA 1.025 57.421 56.400 -0.006 0.000 0.811 59 E CB -0.115 29.585 29.700 0.001 0.000 0.746 59 E HN 0.514 nan 8.360 nan 0.000 0.466 60 L N 1.213 122.418 121.223 -0.031 0.000 1.973 60 L HA -0.085 4.255 4.340 0.000 0.000 0.208 60 L C 2.482 179.302 176.870 -0.082 0.000 1.073 60 L CA 2.209 57.013 54.840 -0.060 0.000 0.746 60 L CB -1.592 40.427 42.059 -0.067 0.000 0.891 60 L HN 0.199 nan 8.230 nan 0.000 0.433 61 A N 0.497 123.273 122.820 -0.072 0.000 2.067 61 A HA -0.258 4.062 4.320 0.000 0.000 0.224 61 A C 2.285 179.836 177.584 -0.055 0.000 1.172 61 A CA 2.194 54.188 52.037 -0.072 0.000 0.662 61 A CB -0.958 18.009 19.000 -0.055 0.000 0.814 61 A HN 0.667 nan 8.150 nan 0.000 0.468 62 L N -1.049 120.152 121.223 -0.038 0.000 2.141 62 L HA -0.170 4.171 4.340 0.000 0.000 0.209 62 L C 2.356 179.216 176.870 -0.017 0.000 1.094 62 L CA 1.401 56.231 54.840 -0.017 0.000 0.763 62 L CB -0.734 41.324 42.059 -0.001 0.000 0.908 62 L HN 0.631 nan 8.230 nan 0.000 0.437 63 I N -3.611 116.928 120.570 -0.052 0.000 2.585 63 I HA -0.049 4.121 4.170 0.000 0.000 0.254 63 I C 2.484 178.572 176.117 -0.050 0.000 1.129 63 I CA 1.248 62.502 61.300 -0.076 0.000 1.455 63 I CB -1.247 36.620 38.000 -0.221 0.000 1.111 63 I HN 0.003 nan 8.210 nan 0.000 0.433 64 T N 0.010 114.505 114.554 -0.098 0.000 2.732 64 T HA 0.255 4.605 4.350 0.000 0.000 0.261 64 T C 1.737 176.420 174.700 -0.029 0.000 1.040 64 T CA 2.149 64.194 62.100 -0.091 0.000 1.145 64 T CB -0.728 67.999 68.868 -0.236 0.000 0.866 64 T HN 0.804 nan 8.240 nan 0.000 0.427 65 G N 0.245 109.017 108.800 -0.047 0.000 2.231 65 G HA2 -0.144 3.816 3.960 0.000 0.000 0.206 65 G HA3 -0.144 3.816 3.960 0.000 0.000 0.206 65 G C -0.005 174.870 174.900 -0.042 0.000 0.996 65 G CA 0.317 45.403 45.100 -0.024 0.000 0.645 65 G HN 0.848 nan 8.290 nan 0.000 0.498 66 Q N 0.475 120.232 119.800 -0.073 0.000 2.347 66 Q HA 0.592 4.932 4.340 0.000 0.000 0.271 66 Q C -0.459 175.492 176.000 -0.081 0.000 1.064 66 Q CA -0.967 54.792 55.803 -0.074 0.000 0.800 66 Q CB 1.192 29.878 28.738 -0.087 0.000 1.304 66 Q HN 0.138 nan 8.270 nan 0.000 0.438 67 K N 3.677 124.040 120.400 -0.063 0.000 2.600 67 K HA -0.076 4.244 4.320 0.000 0.000 0.280 67 K C -2.068 174.489 176.600 -0.073 0.000 0.971 67 K CA -0.036 56.216 56.287 -0.059 0.000 1.053 67 K CB -0.322 32.150 32.500 -0.047 0.000 0.856 67 K HN 0.408 nan 8.250 nan 0.000 0.495 68 P HA 0.139 nan 4.420 nan 0.000 0.336 68 P C -0.981 176.279 177.300 -0.066 0.000 1.435 68 P CA -0.179 62.877 63.100 -0.074 0.000 0.860 68 P CB 0.442 32.105 31.700 -0.061 0.000 2.095 69 A N -1.731 121.055 122.820 -0.057 0.000 2.590 69 A HA 0.457 4.777 4.320 0.000 0.000 0.309 69 A C -0.375 177.184 177.584 -0.042 0.000 1.039 69 A CA -0.610 51.398 52.037 -0.049 0.000 0.824 69 A CB -0.037 18.930 19.000 -0.056 0.000 1.247 69 A HN 0.270 nan 8.150 nan 0.000 0.394 70 V N -0.328 119.566 119.914 -0.033 0.000 3.385 70 V HA 0.943 5.063 4.120 0.000 0.000 0.301 70 V C 0.247 176.325 176.094 -0.026 0.000 1.082 70 V CA -0.054 62.229 62.300 -0.027 0.000 1.085 70 V CB 1.270 33.080 31.823 -0.022 0.000 1.152 70 V HN 1.235 nan 8.190 nan 0.000 0.465 71 T N 1.543 116.084 114.554 -0.021 0.000 3.755 71 T HA 0.377 4.727 4.350 0.000 0.000 0.327 71 T C -0.405 174.288 174.700 -0.013 0.000 0.801 71 T CA -0.579 61.509 62.100 -0.019 0.000 1.026 71 T CB 0.457 69.311 68.868 -0.023 0.000 1.040 71 T HN 0.808 nan 8.240 nan 0.000 0.470 72 R N 1.320 121.813 120.500 -0.011 0.000 2.528 72 R HA 0.799 5.139 4.340 0.000 0.000 0.271 72 R C 0.769 177.067 176.300 -0.004 0.000 1.056 72 R CA -0.675 55.422 56.100 -0.005 0.000 1.117 72 R CB 0.638 30.935 30.300 -0.005 0.000 1.085 72 R HN 0.657 nan 8.270 nan 0.000 0.530 73 A N 1.596 124.416 122.820 0.001 0.000 2.386 73 A HA 0.110 4.430 4.320 0.000 0.000 0.246 73 A C 0.404 177.988 177.584 0.001 0.000 1.089 73 A CA 0.026 52.064 52.037 0.002 0.000 0.790 73 A CB 0.448 19.454 19.000 0.010 0.000 1.042 73 A HN 0.809 nan 8.150 nan 0.000 0.497 74 K N 0.245 120.646 120.400 0.001 0.000 2.057 74 K HA 0.098 4.418 4.320 0.000 0.000 0.209 74 K C 0.451 177.053 176.600 0.004 0.000 1.028 74 K CA 0.698 56.985 56.287 0.000 0.000 0.950 74 K CB -0.064 32.435 32.500 -0.001 0.000 0.784 74 K HN 0.586 nan 8.250 nan 0.000 0.448 75 K N 1.337 121.741 120.400 0.006 0.000 2.123 75 K HA 0.187 4.507 4.320 0.000 0.000 0.248 75 K C -0.338 176.271 176.600 0.014 0.000 0.969 75 K CA -0.472 55.820 56.287 0.009 0.000 0.882 75 K CB 1.825 34.331 32.500 0.009 0.000 1.080 75 K HN 0.192 nan 8.250 nan 0.000 0.441 76 S N 0.746 116.455 115.700 0.015 0.000 2.632 76 S HA 0.486 4.956 4.470 0.000 0.000 0.267 76 S C -0.149 174.467 174.600 0.027 0.000 1.276 76 S CA -0.679 57.533 58.200 0.021 0.000 0.998 76 S CB 0.339 63.548 63.200 0.015 0.000 0.953 76 S HN 0.426 nan 8.310 nan 0.000 0.547 77 I N -1.256 119.337 120.570 0.038 0.000 2.642 77 I HA 0.419 4.589 4.170 0.000 0.000 0.273 77 I C 0.702 176.850 176.117 0.051 0.000 1.208 77 I CA -0.548 60.782 61.300 0.049 0.000 1.037 77 I CB 0.402 38.444 38.000 0.070 0.000 1.253 77 I HN 0.610 nan 8.210 nan 0.000 0.504 78 S N 2.717 118.435 115.700 0.030 0.000 2.488 78 S HA -0.181 4.289 4.470 0.000 0.000 0.246 78 S C 1.461 176.072 174.600 0.018 0.000 0.992 78 S CA 2.348 60.556 58.200 0.014 0.000 0.963 78 S CB -0.353 62.851 63.200 0.006 0.000 0.754 78 S HN 0.800 nan 8.310 nan 0.000 0.519 79 N N -0.232 118.498 118.700 0.050 0.000 2.171 79 N HA 0.100 4.840 4.740 0.000 0.000 0.184 79 N C -0.082 175.506 175.510 0.131 0.000 1.021 79 N CA 0.904 54.001 53.050 0.078 0.000 0.854 79 N CB 0.042 38.585 38.487 0.092 0.000 0.994 79 N HN 0.406 nan 8.380 nan 0.000 0.426 80 F N 0.863 120.812 119.950 -0.001 0.000 3.051 80 F HA 0.316 4.843 4.527 0.000 0.000 0.363 80 F C -1.006 174.793 175.800 -0.002 0.000 1.257 80 F CA -1.020 56.979 58.000 -0.001 0.000 1.126 80 F CB 0.591 39.591 39.000 -0.000 0.000 1.476 80 F HN -0.284 nan 8.300 nan 0.000 0.576 81 K N 3.759 124.127 120.400 -0.054 0.000 5.218 81 K HA -0.154 4.166 4.320 0.000 0.000 0.568 81 K C -0.457 176.198 176.600 0.092 0.000 2.569 81 K CA 1.251 57.546 56.287 0.013 0.000 2.017 81 K CB -0.296 32.216 32.500 0.021 0.000 2.153 81 K HN 0.846 nan 8.250 nan 0.000 0.446 82 L N -0.959 120.290 121.223 0.043 0.000 0.786 82 L HA -0.352 3.988 4.340 0.000 0.000 0.360 82 L C -0.062 176.830 176.870 0.037 0.000 1.005 82 L CA 0.847 55.709 54.840 0.038 0.000 1.217 82 L CB -0.014 42.073 42.059 0.047 0.000 0.052 82 L HN 0.760 nan 8.230 nan 0.000 0.160 83 R N 1.790 122.303 120.500 0.022 0.000 2.912 83 R HA 0.476 4.816 4.340 0.000 0.000 0.262 83 R C -0.409 175.899 176.300 0.014 0.000 1.057 83 R CA -1.063 55.048 56.100 0.019 0.000 0.981 83 R CB 0.468 30.775 30.300 0.012 0.000 1.201 83 R HN 0.366 nan 8.270 nan 0.000 0.484 84 K N 0.605 121.012 120.400 0.012 0.000 3.326 84 K HA -0.173 4.147 4.320 0.000 0.000 0.256 84 K C 0.320 176.923 176.600 0.006 0.000 0.817 84 K CA 1.302 57.594 56.287 0.008 0.000 0.589 84 K CB -1.764 30.739 32.500 0.005 0.000 1.538 84 K HN 0.947 nan 8.250 nan 0.000 0.473 85 G N -2.490 106.314 108.800 0.007 0.000 2.381 85 G HA2 0.115 4.075 3.960 0.000 0.000 0.672 85 G HA3 0.115 4.075 3.960 0.000 0.000 0.672 85 G C 0.196 175.100 174.900 0.006 0.000 1.324 85 G CA -0.494 44.608 45.100 0.005 0.000 0.975 85 G HN 0.246 nan 8.290 nan 0.000 0.593 86 M N -2.614 116.988 119.600 0.003 0.000 3.005 86 M HA -0.142 4.338 4.480 0.000 0.000 0.209 86 M C -1.794 174.509 176.300 0.006 0.000 0.587 86 M CA 1.282 56.584 55.300 0.004 0.000 0.801 86 M CB -2.478 30.125 32.600 0.006 0.000 2.860 86 M HN 0.608 nan 8.290 nan 0.000 0.292 87 P HA 0.105 nan 4.420 nan 0.000 0.276 87 P C -0.813 176.490 177.300 0.004 0.000 1.300 87 P CA 0.648 63.755 63.100 0.012 0.000 0.909 87 P CB 0.331 32.040 31.700 0.014 0.000 1.036 88 I N -0.679 119.893 120.570 0.003 0.000 2.500 88 I HA 0.466 4.636 4.170 0.000 0.000 0.286 88 I C 0.340 176.452 176.117 -0.009 0.000 1.063 88 I CA 0.378 61.675 61.300 -0.004 0.000 1.062 88 I CB 1.477 39.476 38.000 -0.002 0.000 1.223 88 I HN 0.375 nan 8.210 nan 0.000 0.435 89 G N 6.389 115.180 108.800 -0.015 0.000 4.412 89 G HA2 0.416 4.376 3.960 0.000 0.000 0.262 89 G HA3 0.416 4.376 3.960 0.000 0.000 0.262 89 G C -0.313 174.571 174.900 -0.028 0.000 1.142 89 G CA -0.359 44.729 45.100 -0.021 0.000 0.783 89 G HN 0.281 nan 8.290 nan 0.000 0.533 90 L N 0.739 121.944 121.223 -0.029 0.000 2.515 90 L HA 0.180 4.520 4.340 0.000 0.000 0.313 90 L C 0.987 177.826 176.870 -0.051 0.000 1.316 90 L CA 0.901 55.717 54.840 -0.039 0.000 0.833 90 L CB 0.107 42.142 42.059 -0.040 0.000 1.055 90 L HN 0.587 nan 8.230 nan 0.000 0.577 91 R N -0.068 120.395 120.500 -0.062 0.000 2.756 91 R HA 0.802 5.142 4.340 0.000 0.000 0.273 91 R C -2.081 174.161 176.300 -0.097 0.000 1.030 91 R CA -0.399 55.653 56.100 -0.080 0.000 0.887 91 R CB 1.047 31.304 30.300 -0.070 0.000 1.274 91 R HN 0.468 nan 8.270 nan 0.000 0.461 92 V N 0.235 120.076 119.914 -0.121 0.000 2.946 92 V HA 0.373 4.493 4.120 0.000 0.000 0.258 92 V C -1.784 174.211 176.094 -0.166 0.000 1.726 92 V CA -0.299 61.918 62.300 -0.138 0.000 0.940 92 V CB 2.379 34.105 31.823 -0.161 0.000 1.309 92 V HN 0.869 nan 8.190 nan 0.000 0.458 93 T N 7.444 121.907 114.554 -0.152 0.000 2.929 93 T HA 0.488 4.838 4.350 0.000 0.000 0.331 93 T C -0.148 174.441 174.700 -0.185 0.000 1.120 93 T CA -0.139 61.865 62.100 -0.160 0.000 0.973 93 T CB 0.234 69.031 68.868 -0.118 0.000 1.036 93 T HN 0.537 nan 8.240 nan 0.000 0.502 94 L N 4.430 125.502 121.223 -0.251 0.000 2.454 94 L HA 0.312 4.652 4.340 0.000 0.000 0.284 94 L C 1.171 177.908 176.870 -0.221 0.000 1.139 94 L CA -0.107 54.574 54.840 -0.266 0.000 0.911 94 L CB -0.170 41.644 42.059 -0.408 0.000 1.262 94 L HN 0.320 nan 8.230 nan 0.000 0.453 95 R N 1.970 122.362 120.500 -0.181 0.000 2.541 95 R HA 0.300 4.640 4.340 0.000 0.000 0.254 95 R C 1.331 177.486 176.300 -0.242 0.000 1.130 95 R CA -0.722 55.270 56.100 -0.180 0.000 1.152 95 R CB 0.857 31.084 30.300 -0.122 0.000 1.222 95 R HN 0.615 nan 8.270 nan 0.000 0.579 96 R N 0.381 120.730 120.500 -0.252 0.000 2.305 96 R HA -0.383 3.957 4.340 0.000 0.000 0.226 96 R C 1.053 177.073 176.300 -0.467 0.000 1.105 96 R CA 2.774 58.668 56.100 -0.344 0.000 0.832 96 R CB -1.072 29.169 30.300 -0.100 0.000 0.982 96 R HN 0.664 nan 8.270 nan 0.000 0.391 97 D N -0.571 119.750 120.400 -0.132 0.000 2.106 97 D HA -0.033 4.607 4.640 0.000 0.000 0.203 97 D C 2.173 178.478 176.300 0.008 0.000 0.977 97 D CA 1.049 55.076 54.000 0.046 0.000 0.844 97 D CB 0.060 40.931 40.800 0.119 0.000 1.002 97 D HN 0.210 nan 8.370 nan 0.000 0.461 98 R N 0.320 120.802 120.500 -0.029 0.000 2.200 98 R HA -0.139 4.201 4.340 0.000 0.000 0.234 98 R C 2.205 178.493 176.300 -0.019 0.000 1.127 98 R CA 0.612 56.708 56.100 -0.006 0.000 0.989 98 R CB -0.907 29.366 30.300 -0.045 0.000 0.869 98 R HN 0.455 nan 8.270 nan 0.000 0.459 99 M N -0.380 119.119 119.600 -0.168 0.000 2.059 99 M HA -0.184 4.296 4.480 0.000 0.000 0.259 99 M C 1.697 177.930 176.300 -0.112 0.000 1.072 99 M CA 1.878 57.030 55.300 -0.247 0.000 1.117 99 M CB -0.334 31.926 32.600 -0.566 0.000 1.320 99 M HN 0.086 nan 8.290 nan 0.000 0.408 100 W N 0.774 122.130 121.300 0.094 0.000 2.301 100 W HA -0.278 4.382 4.660 0.000 0.000 0.325 100 W C 2.417 178.999 176.519 0.105 0.000 1.250 100 W CA 1.324 58.726 57.345 0.095 0.000 1.261 100 W CB -0.600 28.893 29.460 0.055 0.000 1.157 100 W HN 0.365 nan 8.180 nan 0.000 0.473 101 I N -0.225 120.538 120.570 0.322 0.000 2.076 101 I HA -0.356 3.814 4.170 0.000 0.000 0.237 101 I C 2.515 178.752 176.117 0.199 0.000 1.059 101 I CA 2.067 63.497 61.300 0.217 0.000 1.317 101 I CB -0.701 37.395 38.000 0.161 0.000 1.037 101 I HN 0.064 nan 8.210 nan 0.000 0.398 102 F N 1.423 121.404 119.950 0.053 0.000 2.154 102 F HA -0.270 4.257 4.527 0.000 0.000 0.301 102 F C 1.982 177.837 175.800 0.091 0.000 1.087 102 F CA 1.830 59.854 58.000 0.039 0.000 1.274 102 F CB -0.393 38.586 39.000 -0.035 0.000 1.009 102 F HN 0.085 nan 8.300 nan 0.000 0.485 103 L N 0.083 121.433 121.223 0.213 0.000 1.994 103 L HA -0.209 4.131 4.340 0.000 0.000 0.208 103 L C 2.511 179.399 176.870 0.031 0.000 1.071 103 L CA 1.817 56.735 54.840 0.130 0.000 0.745 103 L CB -0.756 41.484 42.059 0.302 0.000 0.892 103 L HN 0.205 nan 8.230 nan 0.000 0.431 104 E N 0.282 120.550 120.200 0.114 0.000 2.000 104 E HA -0.267 4.083 4.350 0.000 0.000 0.199 104 E C 2.066 178.657 176.600 -0.015 0.000 1.011 104 E CA 1.398 57.843 56.400 0.076 0.000 0.836 104 E CB -0.154 29.610 29.700 0.108 0.000 0.778 104 E HN 0.363 nan 8.360 nan 0.000 0.462 105 K N 0.370 120.759 120.400 -0.019 0.000 2.304 105 K HA -0.223 4.097 4.320 0.000 0.000 0.204 105 K C 2.079 178.608 176.600 -0.118 0.000 1.044 105 K CA 0.913 57.175 56.287 -0.041 0.000 0.932 105 K CB -0.192 32.311 32.500 0.005 0.000 0.735 105 K HN 0.097 nan 8.250 nan 0.000 0.468 106 L N 0.243 121.320 121.223 -0.243 0.000 2.117 106 L HA 0.012 4.352 4.340 0.000 0.000 0.200 106 L C 1.169 177.883 176.870 -0.260 0.000 1.110 106 L CA 1.290 55.924 54.840 -0.344 0.000 0.774 106 L CB -0.555 41.162 42.059 -0.569 0.000 0.934 106 L HN 0.000 nan 8.230 nan 0.000 0.456 107 L N 1.312 122.418 121.223 -0.195 0.000 3.163 107 L HA 0.028 4.368 4.340 0.000 0.000 0.261 107 L C 0.306 177.137 176.870 -0.065 0.000 1.313 107 L CA 0.299 55.057 54.840 -0.136 0.000 1.111 107 L CB -1.307 40.694 42.059 -0.098 0.000 1.511 107 L HN 0.533 nan 8.230 nan 0.000 0.419 108 N N -2.719 115.926 118.700 -0.090 0.000 2.340 108 N HA 0.016 4.756 4.740 0.000 0.000 0.287 108 N C 1.042 176.508 175.510 -0.073 0.000 0.834 108 N CA 0.199 53.218 53.050 -0.051 0.000 0.906 108 N CB 0.595 39.065 38.487 -0.027 0.000 1.857 108 N HN -0.031 nan 8.380 nan 0.000 1.030 109 V N 0.200 120.048 119.914 -0.110 0.000 3.013 109 V HA 0.438 4.558 4.120 0.000 0.000 0.238 109 V C 1.910 177.884 176.094 -0.201 0.000 1.161 109 V CA 0.917 63.145 62.300 -0.121 0.000 1.170 109 V CB -0.627 31.143 31.823 -0.089 0.000 0.917 109 V HN 0.293 nan 8.190 nan 0.000 0.478 110 A N 1.483 124.131 122.820 -0.286 0.000 2.021 110 A HA -0.195 4.125 4.320 0.000 0.000 0.206 110 A C 2.128 179.430 177.584 -0.470 0.000 1.210 110 A CA 2.358 54.109 52.037 -0.477 0.000 0.733 110 A CB -1.074 17.507 19.000 -0.699 0.000 0.839 110 A HN 0.398 nan 8.150 nan 0.000 0.495 111 L N -0.185 120.721 121.223 -0.528 0.000 2.010 111 L HA -0.218 4.122 4.340 0.000 0.000 0.219 111 L C -0.245 176.350 176.870 -0.459 0.000 1.077 111 L CA 2.220 56.626 54.840 -0.725 0.000 0.773 111 L CB -1.918 39.814 42.059 -0.544 0.000 0.892 111 L HN 0.301 nan 8.230 nan 0.000 0.436 112 P HA -0.119 nan 4.420 nan 0.000 0.217 112 P C 0.640 177.877 177.300 -0.106 0.000 1.148 112 P CA 1.287 64.336 63.100 -0.085 0.000 0.828 112 P CB 0.094 31.756 31.700 -0.064 0.000 0.783 113 R N -0.579 119.805 120.500 -0.192 0.000 2.782 113 R HA 0.660 5.000 4.340 0.000 0.000 0.258 113 R C 0.331 176.510 176.300 -0.202 0.000 1.055 113 R CA -0.771 55.236 56.100 -0.154 0.000 1.065 113 R CB 0.901 31.135 30.300 -0.109 0.000 1.172 113 R HN 0.021 nan 8.270 nan 0.000 0.510 114 I N -0.261 120.229 120.570 -0.133 0.000 3.099 114 I HA 0.229 4.399 4.170 0.000 0.000 0.308 114 I C 1.240 177.344 176.117 -0.022 0.000 1.405 114 I CA -0.887 60.339 61.300 -0.124 0.000 0.953 114 I CB 1.796 39.667 38.000 -0.214 0.000 1.324 114 I HN 0.400 nan 8.210 nan 0.000 0.495 115 R N 1.287 121.788 120.500 0.001 0.000 2.112 115 R HA -0.221 4.119 4.340 0.000 0.000 0.242 115 R C 0.732 177.059 176.300 0.046 0.000 1.137 115 R CA 2.697 58.813 56.100 0.027 0.000 0.944 115 R CB -0.207 30.115 30.300 0.036 0.000 0.857 115 R HN 0.844 nan 8.270 nan 0.000 0.435 116 D N -3.575 116.876 120.400 0.086 0.000 2.410 116 D HA -0.066 4.574 4.640 0.000 0.000 0.218 116 D C -0.084 176.327 176.300 0.185 0.000 1.359 116 D CA -0.398 53.658 54.000 0.094 0.000 1.348 116 D CB -0.070 40.769 40.800 0.065 0.000 1.797 116 D HN 0.035 nan 8.370 nan 0.000 0.409 117 F N 1.498 121.436 119.950 -0.020 0.000 2.089 117 F HA -0.197 4.330 4.527 0.000 0.000 0.456 117 F C 0.470 176.262 175.800 -0.012 0.000 1.218 117 F CA 0.171 58.157 58.000 -0.024 0.000 1.470 117 F CB -0.073 38.904 39.000 -0.039 0.000 2.344 117 F HN 0.114 nan 8.300 nan 0.000 0.727 118 R N 2.434 122.599 120.500 -0.559 0.000 2.369 118 R HA 0.545 4.885 4.340 0.000 0.000 0.210 118 R C 1.034 176.916 176.300 -0.696 0.000 0.881 118 R CA 0.201 56.030 56.100 -0.452 0.000 1.031 118 R CB 1.018 31.179 30.300 -0.232 0.000 1.184 118 R HN 1.130 nan 8.270 nan 0.000 0.581 119 G N 0.556 108.548 108.800 -1.347 0.000 2.302 119 G HA2 0.042 4.002 3.960 0.000 0.000 0.264 119 G HA3 0.042 4.002 3.960 0.000 0.000 0.264 119 G C -1.783 172.809 174.900 -0.513 0.000 1.335 119 G CA -1.047 43.477 45.100 -0.961 0.000 0.982 119 G HN -0.028 nan 8.290 nan 0.000 0.473 120 L N 0.889 121.961 121.223 -0.251 0.000 2.334 120 L HA 0.498 4.838 4.340 0.000 0.000 0.276 120 L C 0.415 177.147 176.870 -0.231 0.000 1.014 120 L CA -1.097 53.658 54.840 -0.141 0.000 0.815 120 L CB 1.782 43.764 42.059 -0.127 0.000 1.268 120 L HN 0.612 nan 8.230 nan 0.000 0.428 121 N N 3.998 122.663 118.700 -0.059 0.000 2.454 121 N HA 0.050 4.790 4.740 0.000 0.000 0.260 121 N C -1.736 173.743 175.510 -0.052 0.000 1.218 121 N CA -0.946 52.093 53.050 -0.019 0.000 0.904 121 N CB 1.514 40.042 38.487 0.068 0.000 1.065 121 N HN 0.442 nan 8.380 nan 0.000 0.462 122 P HA -0.038 nan 4.420 nan 0.000 0.227 122 P C 0.018 177.414 177.300 0.161 0.000 1.161 122 P CA 0.939 64.173 63.100 0.223 0.000 0.788 122 P CB 0.083 31.961 31.700 0.296 0.000 0.822 123 N N -1.593 117.198 118.700 0.153 0.000 2.251 123 N HA 0.085 4.825 4.740 0.000 0.000 0.217 123 N C 1.016 176.672 175.510 0.243 0.000 1.124 123 N CA -0.160 52.989 53.050 0.164 0.000 0.843 123 N CB -0.395 38.152 38.487 0.099 0.000 1.024 123 N HN -0.222 nan 8.380 nan 0.000 0.501 124 S N -0.473 115.420 115.700 0.322 0.000 2.607 124 S HA 0.142 4.612 4.470 0.000 0.000 0.224 124 S C 0.286 175.105 174.600 0.365 0.000 0.969 124 S CA 0.319 58.712 58.200 0.322 0.000 0.927 124 S CB -0.280 63.173 63.200 0.422 0.000 0.772 124 S HN 0.332 nan 8.310 nan 0.000 0.533 125 F N 1.002 121.025 119.950 0.121 0.000 2.222 125 F HA 0.211 4.738 4.527 0.000 0.000 0.285 125 F C 1.806 177.668 175.800 0.104 0.000 1.068 125 F CA 0.201 58.286 58.000 0.141 0.000 1.265 125 F CB -0.874 38.169 39.000 0.070 0.000 1.087 125 F HN 0.067 nan 8.300 nan 0.000 0.511 126 D N -1.377 119.219 120.400 0.326 0.000 4.241 126 D HA -0.251 4.389 4.640 0.000 0.000 0.223 126 D C 1.506 177.887 176.300 0.136 0.000 1.238 126 D CA 2.514 56.618 54.000 0.175 0.000 2.331 126 D CB -1.474 39.414 40.800 0.148 0.000 1.209 126 D HN 0.497 nan 8.370 nan 0.000 0.407 127 G N -2.673 106.215 108.800 0.146 0.000 3.408 127 G HA2 0.091 4.051 3.960 0.000 0.000 0.214 127 G HA3 0.091 4.051 3.960 0.000 0.000 0.214 127 G C -0.468 174.505 174.900 0.122 0.000 1.557 127 G CA -0.228 44.941 45.100 0.114 0.000 0.801 127 G HN 0.155 nan 8.290 nan 0.000 0.883 128 R N 2.691 123.260 120.500 0.115 0.000 2.488 128 R HA 0.254 4.594 4.340 0.000 0.000 0.306 128 R C 1.164 177.540 176.300 0.127 0.000 1.271 128 R CA 0.116 56.277 56.100 0.101 0.000 1.022 128 R CB -0.456 29.892 30.300 0.081 0.000 1.054 128 R HN 0.343 nan 8.270 nan 0.000 0.500 129 G N 2.129 111.009 108.800 0.133 0.000 2.939 129 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 129 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 129 G C -0.100 174.875 174.900 0.125 0.000 1.259 129 G CA -0.322 44.873 45.100 0.158 0.000 0.928 129 G HN 0.769 nan 8.290 nan 0.000 0.615 130 N N -2.309 116.469 118.700 0.130 0.000 2.573 130 N HA -0.186 4.554 4.740 0.000 0.000 0.275 130 N C -0.395 175.129 175.510 0.023 0.000 1.208 130 N CA 0.720 53.813 53.050 0.071 0.000 0.688 130 N CB -1.431 37.081 38.487 0.042 0.000 0.882 130 N HN 0.792 nan 8.380 nan 0.000 0.548 131 Y N 1.311 121.460 120.300 -0.252 0.000 2.804 131 Y HA 0.144 4.694 4.550 0.000 0.000 0.338 131 Y C 0.142 175.878 175.900 -0.274 0.000 1.252 131 Y CA -0.191 57.585 58.100 -0.540 0.000 1.576 131 Y CB 0.226 37.781 38.460 -1.508 0.000 1.223 131 Y HN 0.415 nan 8.280 nan 0.000 0.536 132 N N 7.484 126.005 118.700 -0.298 0.000 2.569 132 N HA 0.245 4.985 4.740 0.000 0.000 0.254 132 N C -1.337 173.971 175.510 -0.338 0.000 1.004 132 N CA -0.545 52.296 53.050 -0.349 0.000 0.904 132 N CB 0.304 38.708 38.487 -0.139 0.000 1.165 132 N HN 0.652 nan 8.380 nan 0.000 0.513 133 L N 1.159 122.051 121.223 -0.551 0.000 2.687 133 L HA 0.987 5.327 4.340 0.000 0.000 0.252 133 L C 0.905 177.705 176.870 -0.117 0.000 1.115 133 L CA -0.539 54.161 54.840 -0.233 0.000 0.893 133 L CB -0.116 41.829 42.059 -0.189 0.000 1.670 133 L HN 0.316 nan 8.230 nan 0.000 0.531 134 G N -1.609 107.172 108.800 -0.032 0.000 3.253 134 G HA2 0.688 4.648 3.960 0.000 0.000 0.175 134 G HA3 0.688 4.648 3.960 0.000 0.000 0.175 134 G C -1.404 173.508 174.900 0.019 0.000 1.098 134 G CA 0.184 45.282 45.100 -0.005 0.000 0.790 134 G HN 0.815 nan 8.290 nan 0.000 0.648 135 L N -3.543 117.695 121.223 0.026 0.000 3.048 135 L HA 0.704 5.044 4.340 0.000 0.000 0.290 135 L C 0.144 177.026 176.870 0.019 0.000 0.967 135 L CA -0.512 54.338 54.840 0.016 0.000 1.033 135 L CB 1.477 43.552 42.059 0.026 0.000 1.616 135 L HN 0.461 nan 8.230 nan 0.000 0.357 136 R N -0.600 119.904 120.500 0.006 0.000 3.001 136 R HA 0.359 4.699 4.340 0.000 0.000 0.160 136 R C -0.446 175.860 176.300 0.009 0.000 0.830 136 R CA 0.114 56.220 56.100 0.011 0.000 1.363 136 R CB 0.297 30.604 30.300 0.012 0.000 1.669 136 R HN 0.699 nan 8.270 nan 0.000 0.553 137 E N 0.691 120.883 120.200 -0.013 0.000 2.250 137 E HA 0.111 4.461 4.350 0.000 0.000 0.265 137 E C 0.384 176.999 176.600 0.024 0.000 1.033 137 E CA -0.048 56.348 56.400 -0.007 0.000 0.888 137 E CB 1.514 31.191 29.700 -0.039 0.000 1.151 137 E HN 0.173 nan 8.360 nan 0.000 0.412 138 Q N 1.153 120.990 119.800 0.061 0.000 2.511 138 Q HA 0.019 4.359 4.340 0.000 0.000 0.236 138 Q C 1.258 177.361 176.000 0.172 0.000 0.893 138 Q CA 0.131 56.025 55.803 0.152 0.000 0.947 138 Q CB -0.341 28.474 28.738 0.128 0.000 1.110 138 Q HN 0.402 nan 8.270 nan 0.000 0.591 139 L N 0.842 122.131 121.223 0.111 0.000 2.798 139 L HA 0.225 4.565 4.340 0.000 0.000 0.254 139 L C 1.274 178.184 176.870 0.067 0.000 1.176 139 L CA 0.249 55.175 54.840 0.143 0.000 0.991 139 L CB -1.041 41.139 42.059 0.202 0.000 1.225 139 L HN 0.384 nan 8.230 nan 0.000 0.420 140 I N -4.409 116.130 120.570 -0.051 0.000 2.852 140 I HA 0.266 4.436 4.170 0.000 0.000 0.264 140 I C 0.821 176.746 176.117 -0.318 0.000 1.179 140 I CA 0.195 61.348 61.300 -0.245 0.000 1.480 140 I CB -0.688 37.059 38.000 -0.422 0.000 1.111 140 I HN -0.062 nan 8.210 nan 0.000 0.441 141 F N 3.506 123.424 119.950 -0.052 0.000 2.443 141 F HA 0.314 4.841 4.527 0.000 0.000 0.353 141 F C -0.878 174.898 175.800 -0.040 0.000 1.101 141 F CA -2.038 55.925 58.000 -0.061 0.000 1.226 141 F CB -0.108 38.879 39.000 -0.022 0.000 1.140 141 F HN -0.081 nan 8.300 nan 0.000 0.557 142 P HA -0.198 nan 4.420 nan 0.000 0.210 142 P C 1.080 178.423 177.300 0.071 0.000 1.191 142 P CA 1.726 64.854 63.100 0.047 0.000 0.917 142 P CB 0.165 31.875 31.700 0.017 0.000 0.778 143 E N -0.448 119.800 120.200 0.081 0.000 2.276 143 E HA -0.233 4.117 4.350 0.000 0.000 0.226 143 E C 1.152 177.791 176.600 0.065 0.000 1.090 143 E CA 0.962 57.401 56.400 0.064 0.000 0.930 143 E CB -0.929 28.807 29.700 0.060 0.000 0.791 143 E HN 0.235 nan 8.360 nan 0.000 0.467 144 I N 1.024 121.649 120.570 0.092 0.000 2.754 144 I HA -0.074 4.096 4.170 0.000 0.000 0.285 144 I C 1.310 177.488 176.117 0.102 0.000 1.166 144 I CA 0.126 61.482 61.300 0.094 0.000 1.417 144 I CB 0.740 38.813 38.000 0.121 0.000 1.382 144 I HN 0.177 nan 8.210 nan 0.000 0.588 145 T N 4.617 119.230 114.554 0.098 0.000 5.430 145 T HA -0.038 4.312 4.350 0.000 0.000 0.400 145 T C 0.555 175.393 174.700 0.231 0.000 0.998 145 T CA 1.110 63.281 62.100 0.118 0.000 0.892 145 T CB -0.191 68.729 68.868 0.087 0.000 1.448 145 T HN 0.666 nan 8.240 nan 0.000 0.414 146 Y N -0.202 120.105 120.300 0.011 0.000 2.831 146 Y HA 0.212 4.762 4.550 0.000 0.000 0.296 146 Y C 0.418 176.323 175.900 0.007 0.000 0.958 146 Y CA -0.359 57.746 58.100 0.009 0.000 1.179 146 Y CB 0.453 38.916 38.460 0.005 0.000 1.436 146 Y HN 0.690 nan 8.280 nan 0.000 0.588 147 D N -0.385 120.040 120.400 0.041 0.000 2.433 147 D HA 0.190 4.830 4.640 0.000 0.000 0.211 147 D C 0.577 176.866 176.300 -0.019 0.000 1.114 147 D CA 0.162 54.153 54.000 -0.016 0.000 0.837 147 D CB 0.363 41.176 40.800 0.021 0.000 0.984 147 D HN 0.123 nan 8.370 nan 0.000 0.505 148 M N 2.248 121.846 119.600 -0.003 0.000 3.371 148 M HA 0.249 4.729 4.480 0.000 0.000 0.212 148 M C -1.174 175.117 176.300 -0.014 0.000 1.200 148 M CA -0.827 54.472 55.300 -0.001 0.000 1.211 148 M CB 0.645 33.256 32.600 0.018 0.000 1.210 148 M HN -0.026 nan 8.290 nan 0.000 0.601 149 V N 0.101 119.991 119.914 -0.041 0.000 2.498 149 V HA 0.484 4.604 4.120 0.000 0.000 0.283 149 V C 0.029 176.096 176.094 -0.046 0.000 1.015 149 V CA -0.591 61.681 62.300 -0.047 0.000 0.867 149 V CB 1.165 32.936 31.823 -0.087 0.000 1.025 149 V HN 0.555 nan 8.190 nan 0.000 0.441 150 D N 3.215 123.598 120.400 -0.029 0.000 2.319 150 D HA 0.531 5.171 4.640 0.000 0.000 0.230 150 D C 0.363 176.649 176.300 -0.024 0.000 1.094 150 D CA 0.915 54.901 54.000 -0.025 0.000 0.856 150 D CB 1.244 42.034 40.800 -0.016 0.000 0.915 150 D HN 1.445 nan 8.370 nan 0.000 0.517 151 A N -0.916 121.887 122.820 -0.028 0.000 2.415 151 A HA 0.392 4.712 4.320 0.000 0.000 0.300 151 A C -2.022 175.550 177.584 -0.019 0.000 0.932 151 A CA -0.845 51.178 52.037 -0.024 0.000 0.550 151 A CB -0.300 18.692 19.000 -0.013 0.000 1.480 151 A HN 0.113 nan 8.150 nan 0.000 0.524 152 L N -0.257 120.960 121.223 -0.011 0.000 2.319 152 L HA 0.846 5.186 4.340 0.000 0.000 0.267 152 L C 0.405 177.281 176.870 0.010 0.000 1.011 152 L CA -0.727 54.114 54.840 0.002 0.000 0.818 152 L CB 2.175 44.235 42.059 0.001 0.000 1.316 152 L HN 0.849 nan 8.230 nan 0.000 0.432 153 R N -0.628 119.886 120.500 0.023 0.000 2.855 153 R HA 0.726 5.066 4.340 0.000 0.000 0.266 153 R C -0.636 175.688 176.300 0.039 0.000 1.034 153 R CA -0.675 55.440 56.100 0.025 0.000 0.944 153 R CB 2.294 32.606 30.300 0.021 0.000 1.219 153 R HN 0.777 nan 8.270 nan 0.000 0.474 154 G N 0.218 109.037 108.800 0.033 0.000 2.932 154 G HA2 0.712 4.672 3.960 0.000 0.000 0.283 154 G HA3 0.712 4.672 3.960 0.000 0.000 0.283 154 G C -0.572 174.356 174.900 0.046 0.000 1.336 154 G CA -0.640 44.485 45.100 0.043 0.000 1.056 154 G HN 0.545 nan 8.290 nan 0.000 0.522 155 M N -2.577 117.054 119.600 0.053 0.000 3.572 155 M HA 0.636 5.116 4.480 0.000 0.000 0.339 155 M C -1.569 174.747 176.300 0.026 0.000 1.556 155 M CA -0.754 54.571 55.300 0.042 0.000 0.778 155 M CB 1.926 34.575 32.600 0.081 0.000 2.186 155 M HN 0.255 nan 8.290 nan 0.000 0.437 156 D N 1.594 122.002 120.400 0.014 0.000 3.120 156 D HA 0.293 4.933 4.640 0.000 0.000 0.331 156 D C -0.398 175.889 176.300 -0.022 0.000 1.595 156 D CA -0.083 53.914 54.000 -0.005 0.000 0.771 156 D CB 0.627 41.416 40.800 -0.020 0.000 1.274 156 D HN 0.739 nan 8.370 nan 0.000 0.503 157 I N -0.124 120.453 120.570 0.011 0.000 3.352 157 I HA 0.001 4.171 4.170 0.000 0.000 0.344 157 I C 0.321 176.401 176.117 -0.062 0.000 1.229 157 I CA 0.242 61.543 61.300 0.003 0.000 1.458 157 I CB -0.016 38.078 38.000 0.158 0.000 1.321 157 I HN -0.088 nan 8.210 nan 0.000 0.494 158 A N 6.534 129.296 122.820 -0.095 0.000 2.281 158 A HA 0.870 5.190 4.320 0.000 0.000 0.329 158 A C -0.197 177.312 177.584 -0.123 0.000 1.122 158 A CA -0.254 51.707 52.037 -0.126 0.000 0.850 158 A CB 1.875 20.811 19.000 -0.106 0.000 1.207 158 A HN 1.396 nan 8.150 nan 0.000 0.495 159 V N 1.177 121.004 119.914 -0.145 0.000 2.668 159 V HA 0.628 4.748 4.120 0.000 0.000 0.304 159 V C -0.697 175.355 176.094 -0.070 0.000 1.071 159 V CA -0.502 61.741 62.300 -0.095 0.000 0.894 159 V CB 1.153 32.935 31.823 -0.067 0.000 1.008 159 V HN 0.817 nan 8.190 nan 0.000 0.425 160 V N 4.799 124.680 119.914 -0.054 0.000 3.214 160 V HA 0.708 4.828 4.120 0.000 0.000 0.306 160 V C 0.526 176.619 176.094 -0.002 0.000 1.078 160 V CA -0.015 62.265 62.300 -0.034 0.000 1.077 160 V CB 1.809 33.602 31.823 -0.050 0.000 1.121 160 V HN 1.088 nan 8.190 nan 0.000 0.468 161 T N 0.710 115.274 114.554 0.017 0.000 3.798 161 T HA 0.114 4.464 4.350 0.000 0.000 0.339 161 T C 0.651 175.378 174.700 0.046 0.000 0.967 161 T CA -0.396 61.732 62.100 0.046 0.000 1.046 161 T CB 1.300 70.216 68.868 0.081 0.000 1.092 161 T HN 0.765 nan 8.240 nan 0.000 0.465 162 T N 1.846 116.425 114.554 0.042 0.000 2.869 162 T HA -0.024 4.326 4.350 0.000 0.000 0.270 162 T C 1.224 175.948 174.700 0.039 0.000 1.082 162 T CA 1.251 63.374 62.100 0.038 0.000 1.123 162 T CB -0.090 68.802 68.868 0.039 0.000 0.856 162 T HN 0.789 nan 8.240 nan 0.000 0.499 163 A N 0.958 123.810 122.820 0.054 0.000 2.371 163 A HA 0.349 4.669 4.320 0.000 0.000 0.257 163 A C 0.935 178.566 177.584 0.079 0.000 1.089 163 A CA -0.496 51.578 52.037 0.062 0.000 0.794 163 A CB 0.567 19.613 19.000 0.077 0.000 1.029 163 A HN 0.392 nan 8.150 nan 0.000 0.488 164 E N 0.341 120.591 120.200 0.083 0.000 2.040 164 E HA 0.021 4.371 4.350 0.000 0.000 0.205 164 E C 0.451 177.119 176.600 0.113 0.000 0.936 164 E CA 0.834 57.288 56.400 0.089 0.000 0.900 164 E CB -0.431 29.319 29.700 0.083 0.000 0.889 164 E HN 0.851 nan 8.360 nan 0.000 0.503 165 T N 1.351 115.977 114.554 0.120 0.000 2.866 165 T HA -0.121 4.229 4.350 0.000 0.000 0.293 165 T C 0.833 175.623 174.700 0.149 0.000 1.005 165 T CA -0.023 62.154 62.100 0.128 0.000 1.162 165 T CB 0.706 69.651 68.868 0.128 0.000 0.968 165 T HN 0.224 nan 8.240 nan 0.000 0.530 166 D N 2.582 123.076 120.400 0.156 0.000 2.339 166 D HA -0.285 4.355 4.640 0.000 0.000 0.189 166 D C 1.442 177.815 176.300 0.123 0.000 1.022 166 D CA 2.330 56.446 54.000 0.194 0.000 0.884 166 D CB -0.088 40.796 40.800 0.141 0.000 0.916 166 D HN 0.808 nan 8.370 nan 0.000 0.453 167 E N 0.570 120.821 120.200 0.084 0.000 2.055 167 E HA -0.237 4.113 4.350 0.000 0.000 0.209 167 E C 2.146 178.823 176.600 0.128 0.000 1.036 167 E CA 1.916 58.365 56.400 0.081 0.000 0.849 167 E CB -0.523 29.271 29.700 0.157 0.000 0.767 167 E HN 0.442 nan 8.360 nan 0.000 0.461 168 E N 0.193 120.494 120.200 0.168 0.000 2.065 168 E HA -0.248 4.102 4.350 0.000 0.000 0.201 168 E C 1.916 178.571 176.600 0.093 0.000 1.016 168 E CA 1.722 58.161 56.400 0.064 0.000 0.818 168 E CB -0.513 29.196 29.700 0.014 0.000 0.749 168 E HN 0.351 nan 8.360 nan 0.000 0.453 169 A N 0.601 123.533 122.820 0.187 0.000 1.855 169 A HA -0.160 4.160 4.320 0.000 0.000 0.215 169 A C 2.116 179.897 177.584 0.327 0.000 1.191 169 A CA 1.715 53.947 52.037 0.325 0.000 0.613 169 A CB -0.502 18.802 19.000 0.506 0.000 0.829 169 A HN 0.068 nan 8.150 nan 0.000 0.442 170 R N 0.347 120.871 120.500 0.040 0.000 2.165 170 R HA -0.198 4.142 4.340 0.000 0.000 0.254 170 R C 1.786 177.901 176.300 -0.309 0.000 1.153 170 R CA 1.996 57.731 56.100 -0.609 0.000 0.971 170 R CB -1.212 28.802 30.300 -0.477 0.000 0.878 170 R HN 0.542 nan 8.270 nan 0.000 0.449 171 A N -0.335 122.423 122.820 -0.103 0.000 3.534 171 A HA 0.063 4.383 4.320 0.000 0.000 0.160 171 A C 1.729 179.284 177.584 -0.050 0.000 1.460 171 A CA 0.623 52.622 52.037 -0.064 0.000 0.851 171 A CB -1.365 17.667 19.000 0.053 0.000 1.068 171 A HN 0.334 nan 8.150 nan 0.000 0.487 172 L N -1.265 119.958 121.223 0.000 0.000 2.500 172 L HA -0.359 3.981 4.340 0.000 0.000 0.237 172 L C 2.109 178.957 176.870 -0.036 0.000 1.254 172 L CA 2.873 57.729 54.840 0.027 0.000 0.793 172 L CB -1.192 40.923 42.059 0.093 0.000 1.065 172 L HN 0.549 nan 8.230 nan 0.000 0.408 173 L N -0.896 120.244 121.223 -0.138 0.000 1.978 173 L HA -0.326 4.014 4.340 0.000 0.000 0.235 173 L C 2.559 179.173 176.870 -0.427 0.000 1.094 173 L CA 2.605 57.038 54.840 -0.678 0.000 0.814 173 L CB -1.999 39.735 42.059 -0.542 0.000 0.911 173 L HN 0.660 nan 8.230 nan 0.000 0.442 174 E N 0.516 120.641 120.200 -0.125 0.000 2.068 174 E HA -0.261 4.089 4.350 0.000 0.000 0.207 174 E C 2.337 178.988 176.600 0.085 0.000 1.032 174 E CA 1.711 58.112 56.400 0.001 0.000 0.839 174 E CB -0.434 28.959 29.700 -0.511 0.000 0.758 174 E HN 0.499 nan 8.360 nan 0.000 0.457 175 L N 0.383 121.600 121.223 -0.011 0.000 2.468 175 L HA -0.241 4.099 4.340 0.000 0.000 0.225 175 L C 2.462 179.397 176.870 0.108 0.000 1.139 175 L CA 0.595 55.452 54.840 0.028 0.000 0.792 175 L CB -0.352 41.706 42.059 -0.002 0.000 0.916 175 L HN 0.158 nan 8.230 nan 0.000 0.446 176 L N -1.517 119.824 121.223 0.198 0.000 2.116 176 L HA 0.154 4.494 4.340 0.000 0.000 0.200 176 L C 1.562 178.647 176.870 0.359 0.000 1.084 176 L CA 1.186 56.215 54.840 0.314 0.000 0.766 176 L CB -0.293 42.026 42.059 0.432 0.000 0.930 176 L HN 0.223 nan 8.230 nan 0.000 0.453 177 G N -1.924 107.191 108.800 0.525 0.000 4.791 177 G HA2 0.077 4.037 3.960 0.000 0.000 0.219 177 G HA3 0.077 4.037 3.960 0.000 0.000 0.219 177 G C -0.667 174.477 174.900 0.407 0.000 0.699 177 G CA -0.567 44.745 45.100 0.354 0.000 1.017 177 G HN -0.078 nan 8.290 nan 0.000 0.670 178 F N 3.175 123.311 119.950 0.309 0.000 2.404 178 F HA 0.393 4.920 4.527 0.000 0.000 0.359 178 F C -1.700 174.418 175.800 0.529 0.000 1.134 178 F CA -2.862 55.412 58.000 0.457 0.000 1.160 178 F CB 1.425 40.879 39.000 0.756 0.000 1.186 178 F HN -0.072 nan 8.300 nan 0.000 0.526 179 P HA 0.246 nan 4.420 nan 0.000 0.293 179 P C -0.924 176.584 177.300 0.347 0.000 1.300 179 P CA -0.104 63.212 63.100 0.360 0.000 0.792 179 P CB 0.962 32.765 31.700 0.172 0.000 0.925 180 F N 2.081 122.065 119.950 0.057 0.000 2.541 180 F HA 0.472 4.999 4.527 0.000 0.000 0.331 180 F C 1.701 177.482 175.800 -0.031 0.000 1.057 180 F CA -0.959 57.056 58.000 0.025 0.000 0.975 180 F CB 1.502 40.515 39.000 0.022 0.000 1.246 180 F HN 0.136 nan 8.300 nan 0.000 0.484 181 R N 0.995 121.566 120.500 0.117 0.000 3.039 181 R HA 0.221 4.561 4.340 0.000 0.000 0.336 181 R C -0.099 176.241 176.300 0.066 0.000 1.258 181 R CA -0.352 55.770 56.100 0.037 0.000 1.125 181 R CB 0.177 30.461 30.300 -0.027 0.000 1.427 181 R HN 0.541 nan 8.270 nan 0.000 0.588 182 K N 0.000 120.462 120.400 0.104 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.323 56.287 0.060 0.000 0.838 182 K CB 0.000 32.519 32.500 0.031 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543