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 2a3x_1_H DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.313 175.328 -0.025 0.000 0.993 1 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 1 H CB 0.000 29.764 29.762 0.003 0.000 1.292 2 T N 1.573 116.186 114.554 0.098 0.000 2.824 2 T HA 0.096 4.446 4.350 0.000 0.000 0.282 2 T C -0.206 174.476 174.700 -0.030 0.000 0.993 2 T CA -0.642 61.481 62.100 0.039 0.000 0.967 2 T CB 1.900 70.822 68.868 0.090 0.000 0.960 2 T HN 0.456 nan 8.240 nan 0.000 0.441 3 D N 3.040 123.411 120.400 -0.048 0.000 2.402 3 D HA 0.118 4.758 4.640 0.000 0.000 0.235 3 D C 0.103 176.289 176.300 -0.190 0.000 1.226 3 D CA -0.541 53.406 54.000 -0.088 0.000 0.918 3 D CB 0.401 41.183 40.800 -0.030 0.000 1.043 3 D HN 0.166 nan 8.370 nan 0.000 0.506 4 L N 2.833 123.810 121.223 -0.410 0.000 2.779 4 L HA 0.125 4.465 4.340 0.000 0.000 0.239 4 L C 0.709 177.373 176.870 -0.344 0.000 1.245 4 L CA 0.085 54.546 54.840 -0.631 0.000 1.064 4 L CB -0.882 40.297 42.059 -1.468 0.000 1.350 4 L HN 0.196 nan 8.230 nan 0.000 0.455 5 S N 0.157 115.794 115.700 -0.104 0.000 2.515 5 S HA 0.352 4.822 4.470 0.000 0.000 0.285 5 S C 1.336 175.965 174.600 0.049 0.000 1.265 5 S CA 0.625 58.864 58.200 0.066 0.000 1.079 5 S CB 0.023 63.258 63.200 0.058 0.000 0.877 5 S HN 0.771 nan 8.310 nan 0.000 0.493 6 G N 3.518 112.378 108.800 0.099 0.000 2.148 6 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 6 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 6 G C -0.079 174.823 174.900 0.003 0.000 0.981 6 G CA 0.446 45.559 45.100 0.022 0.000 0.670 6 G HN 0.610 nan 8.290 nan 0.000 0.528 7 K N -0.735 119.701 120.400 0.061 0.000 2.295 7 K HA 0.798 5.118 4.320 0.000 0.000 0.239 7 K C 0.212 176.890 176.600 0.130 0.000 0.991 7 K CA -0.365 55.929 56.287 0.011 0.000 0.845 7 K CB 2.823 35.255 32.500 -0.114 0.000 1.197 7 K HN 0.626 nan 8.250 nan 0.000 0.441 8 V N -1.613 118.340 119.914 0.065 0.000 3.001 8 V HA 0.590 4.710 4.120 0.000 0.000 0.314 8 V C -0.980 175.125 176.094 0.017 0.000 1.099 8 V CA -1.073 61.325 62.300 0.162 0.000 0.989 8 V CB 1.207 33.203 31.823 0.290 0.000 1.040 8 V HN 0.470 nan 8.190 nan 0.000 0.434 9 F N 2.013 122.083 119.950 0.201 0.000 2.445 9 F HA 0.555 5.082 4.527 0.000 0.000 0.359 9 F C 0.417 176.152 175.800 -0.108 0.000 1.101 9 F CA -0.374 57.568 58.000 -0.096 0.000 1.177 9 F CB 1.514 40.409 39.000 -0.175 0.000 1.110 9 F HN 0.495 nan 8.300 nan 0.000 0.522 10 V N 6.620 126.513 119.914 -0.034 0.000 2.350 10 V HA 0.425 4.545 4.120 0.000 0.000 0.276 10 V C -0.919 174.986 176.094 -0.315 0.000 1.028 10 V CA -0.609 61.658 62.300 -0.056 0.000 0.860 10 V CB 0.081 31.897 31.823 -0.010 0.000 0.990 10 V HN 0.482 nan 8.190 nan 0.000 0.453 11 F N 8.855 128.791 119.950 -0.023 0.000 2.335 11 F HA 0.496 5.023 4.527 0.000 0.000 0.365 11 F C -1.548 174.103 175.800 -0.249 0.000 1.122 11 F CA -2.245 55.669 58.000 -0.143 0.000 1.151 11 F CB 1.243 40.209 39.000 -0.056 0.000 1.282 11 F HN 0.428 nan 8.300 nan 0.000 0.513 12 P HA 0.067 nan 4.420 nan 0.000 0.255 12 P C -0.631 176.610 177.300 -0.098 0.000 1.248 12 P CA 0.260 63.233 63.100 -0.213 0.000 0.807 12 P CB 0.367 31.838 31.700 -0.382 0.000 1.150 13 R N -1.596 118.873 120.500 -0.052 0.000 2.710 13 R HA 0.433 4.773 4.340 0.000 0.000 0.270 13 R C -0.937 175.353 176.300 -0.017 0.000 1.021 13 R CA -0.931 55.172 56.100 0.005 0.000 0.889 13 R CB 0.939 31.312 30.300 0.121 0.000 1.243 13 R HN -0.228 nan 8.270 nan 0.000 0.464 14 E N 2.118 122.301 120.200 -0.028 0.000 2.257 14 E HA 0.197 4.547 4.350 0.000 0.000 0.278 14 E C -1.027 175.581 176.600 0.013 0.000 1.049 14 E CA -0.042 56.338 56.400 -0.033 0.000 0.876 14 E CB 0.833 30.509 29.700 -0.040 0.000 1.035 14 E HN 0.654 nan 8.360 nan 0.000 0.419 15 S N 2.267 117.979 115.700 0.021 0.000 2.671 15 S HA 0.263 4.733 4.470 0.000 0.000 0.277 15 S C -0.408 174.225 174.600 0.053 0.000 1.165 15 S CA -0.724 57.508 58.200 0.053 0.000 0.822 15 S CB 1.689 64.942 63.200 0.089 0.000 1.150 15 S HN 0.321 nan 8.310 nan 0.000 0.479 16 V N 1.093 121.060 119.914 0.090 0.000 3.319 16 V HA 0.338 4.458 4.120 0.000 0.000 0.317 16 V C 0.731 176.961 176.094 0.228 0.000 1.411 16 V CA 1.028 63.410 62.300 0.137 0.000 1.112 16 V CB -0.284 31.618 31.823 0.131 0.000 1.031 16 V HN 1.047 nan 8.190 nan 0.000 0.448 17 T N -0.584 114.081 114.554 0.186 0.000 3.098 17 T HA 0.212 4.562 4.350 0.000 0.000 0.246 17 T C 0.161 175.038 174.700 0.294 0.000 0.983 17 T CA 0.055 62.306 62.100 0.252 0.000 1.094 17 T CB 0.218 69.190 68.868 0.173 0.000 1.035 17 T HN 0.418 nan 8.240 nan 0.000 0.456 18 D N 3.355 123.867 120.400 0.186 0.000 2.343 18 D HA 0.280 4.920 4.640 0.000 0.000 0.255 18 D C -0.090 176.316 176.300 0.177 0.000 1.187 18 D CA 0.190 54.291 54.000 0.169 0.000 0.875 18 D CB 0.422 41.335 40.800 0.188 0.000 1.136 18 D HN 0.600 nan 8.370 nan 0.000 0.469 19 H N -1.618 117.477 119.070 0.042 0.000 3.064 19 H HA 0.433 4.989 4.556 0.000 0.000 0.352 19 H C -1.700 173.650 175.328 0.036 0.000 1.260 19 H CA -0.973 55.064 56.048 -0.019 0.000 1.160 19 H CB 0.325 29.904 29.762 -0.305 0.000 1.879 19 H HN 0.033 nan 8.280 nan 0.000 0.544 20 V N 2.559 122.503 119.914 0.051 0.000 2.370 20 V HA 0.179 4.299 4.120 0.000 0.000 0.283 20 V C 0.086 176.163 176.094 -0.028 0.000 1.023 20 V CA -0.840 61.371 62.300 -0.147 0.000 0.857 20 V CB 1.230 32.732 31.823 -0.536 0.000 0.985 20 V HN 0.653 nan 8.190 nan 0.000 0.443 21 N N 4.039 122.749 118.700 0.017 0.000 2.472 21 N HA 0.396 5.137 4.740 0.000 0.000 0.277 21 N C -0.976 174.566 175.510 0.052 0.000 1.081 21 N CA -0.504 52.572 53.050 0.045 0.000 0.973 21 N CB 1.809 40.329 38.487 0.055 0.000 1.105 21 N HN 0.311 nan 8.380 nan 0.000 0.470 22 L N 3.581 124.821 121.223 0.029 0.000 2.296 22 L HA 0.515 4.856 4.340 0.000 0.000 0.286 22 L C 0.011 176.916 176.870 0.059 0.000 1.023 22 L CA -0.538 54.354 54.840 0.087 0.000 0.812 22 L CB 0.891 43.013 42.059 0.104 0.000 1.223 22 L HN 0.381 nan 8.230 nan 0.000 0.421 23 I N 2.441 123.063 120.570 0.087 0.000 2.354 23 I HA 0.393 4.563 4.170 0.000 0.000 0.286 23 I C 0.283 176.456 176.117 0.093 0.000 1.007 23 I CA -0.092 61.245 61.300 0.063 0.000 1.167 23 I CB 1.791 39.815 38.000 0.040 0.000 1.320 23 I HN 0.528 nan 8.210 nan 0.000 0.458 24 T N 6.031 120.637 114.554 0.088 0.000 2.887 24 T HA 0.525 4.875 4.350 0.000 0.000 0.288 24 T C -2.263 172.492 174.700 0.092 0.000 1.021 24 T CA -1.791 60.372 62.100 0.105 0.000 1.000 24 T CB 1.623 70.569 68.868 0.129 0.000 1.034 24 T HN 0.408 nan 8.240 nan 0.000 0.467 25 P HA 0.239 nan 4.420 nan 0.000 0.246 25 P C -0.329 177.025 177.300 0.090 0.000 1.686 25 P CA -0.373 62.778 63.100 0.084 0.000 0.867 25 P CB -0.440 31.310 31.700 0.082 0.000 1.733 26 L N 0.493 121.778 121.223 0.102 0.000 2.319 26 L HA 0.159 4.499 4.340 0.000 0.000 0.280 26 L C 1.076 178.010 176.870 0.105 0.000 1.099 26 L CA 0.750 55.661 54.840 0.120 0.000 0.828 26 L CB 0.397 42.551 42.059 0.159 0.000 1.150 26 L HN -0.034 nan 8.230 nan 0.000 0.442 27 E N 2.727 122.987 120.200 0.100 0.000 2.702 27 E HA 0.195 4.545 4.350 0.000 0.000 0.225 27 E C -0.632 176.019 176.600 0.084 0.000 0.942 27 E CA -0.051 56.398 56.400 0.082 0.000 1.210 27 E CB 0.689 30.428 29.700 0.064 0.000 1.143 27 E HN 0.463 nan 8.360 nan 0.000 0.544 28 K N 1.777 122.241 120.400 0.107 0.000 2.345 28 K HA 0.387 4.707 4.320 0.000 0.000 0.255 28 K C -2.792 173.904 176.600 0.160 0.000 0.934 28 K CA -2.158 54.196 56.287 0.112 0.000 0.801 28 K CB 1.861 34.425 32.500 0.107 0.000 1.137 28 K HN -0.178 nan 8.250 nan 0.000 0.424 29 P HA -0.082 nan 4.420 nan 0.000 0.261 29 P C -0.751 176.751 177.300 0.335 0.000 1.173 29 P CA -0.233 63.013 63.100 0.243 0.000 0.760 29 P CB 0.314 32.144 31.700 0.216 0.000 0.783 30 L N 3.724 125.133 121.223 0.310 0.000 2.315 30 L HA 0.124 4.464 4.340 0.000 0.000 0.283 30 L C 1.619 178.647 176.870 0.263 0.000 1.089 30 L CA 0.483 55.501 54.840 0.296 0.000 0.833 30 L CB 0.589 42.817 42.059 0.283 0.000 1.170 30 L HN 0.430 nan 8.230 nan 0.000 0.442 31 Q N 3.478 123.330 119.800 0.087 0.000 2.089 31 Q HA 0.063 4.403 4.340 0.000 0.000 0.195 31 Q C -0.095 175.751 176.000 -0.257 0.000 0.963 31 Q CA 1.160 56.760 55.803 -0.339 0.000 0.834 31 Q CB 0.451 28.978 28.738 -0.352 0.000 0.906 31 Q HN 0.654 nan 8.270 nan 0.000 0.452 32 N N -0.684 117.982 118.700 -0.056 0.000 2.321 32 N HA 0.433 5.173 4.740 0.000 0.000 0.290 32 N C -1.406 174.239 175.510 0.225 0.000 1.212 32 N CA -0.387 52.610 53.050 -0.089 0.000 0.767 32 N CB 1.982 40.355 38.487 -0.190 0.000 1.494 32 N HN 0.248 nan 8.380 nan 0.000 0.479 33 F N -2.048 117.959 119.950 0.095 0.000 2.713 33 F HA 0.677 5.204 4.527 0.000 0.000 0.311 33 F C -1.316 174.570 175.800 0.143 0.000 1.141 33 F CA -0.662 57.428 58.000 0.151 0.000 0.939 33 F CB 1.450 40.552 39.000 0.169 0.000 1.325 33 F HN 0.148 nan 8.300 nan 0.000 0.453 34 T N 2.986 117.798 114.554 0.430 0.000 2.921 34 T HA 0.634 4.984 4.350 0.000 0.000 0.297 34 T C -1.891 173.137 174.700 0.545 0.000 1.013 34 T CA -0.419 61.899 62.100 0.363 0.000 0.990 34 T CB 1.603 70.634 68.868 0.272 0.000 1.023 34 T HN 0.854 nan 8.240 nan 0.000 0.447 35 L N 3.189 124.617 121.223 0.341 0.000 2.362 35 L HA 0.875 5.216 4.340 0.000 0.000 0.275 35 L C -1.453 175.419 176.870 0.003 0.000 0.998 35 L CA -0.245 54.676 54.840 0.135 0.000 0.820 35 L CB 1.108 43.129 42.059 -0.064 0.000 1.270 35 L HN 0.829 nan 8.230 nan 0.000 0.415 36 c N 5.059 123.664 118.600 0.008 0.000 2.686 36 c HA 0.899 5.469 4.570 0.000 0.000 0.318 36 c C -0.872 173.150 174.090 -0.113 0.000 1.160 36 c CA -0.772 55.459 56.329 -0.164 0.000 1.396 36 c CB 0.887 43.494 42.510 0.162 0.000 1.924 36 c HN 0.804 nan 8.230 nan 0.000 0.471 37 F N -0.492 119.347 119.950 -0.185 0.000 2.741 37 F HA 0.742 5.269 4.527 0.000 0.000 0.313 37 F C -0.888 174.868 175.800 -0.073 0.000 1.153 37 F CA -1.335 56.584 58.000 -0.136 0.000 0.931 37 F CB 0.874 39.803 39.000 -0.119 0.000 1.335 37 F HN 0.348 nan 8.300 nan 0.000 0.460 38 R N 1.049 121.775 120.500 0.377 0.000 2.393 38 R HA 0.863 5.203 4.340 0.000 0.000 0.310 38 R C -1.156 175.530 176.300 0.644 0.000 0.968 38 R CA -0.884 55.525 56.100 0.515 0.000 0.867 38 R CB 1.772 32.359 30.300 0.477 0.000 1.124 38 R HN 0.974 nan 8.270 nan 0.000 0.450 39 A N 2.843 126.001 122.820 0.564 0.000 2.393 39 A HA 0.490 4.811 4.320 0.000 0.000 0.306 39 A C -1.925 175.768 177.584 0.180 0.000 1.050 39 A CA -0.489 51.792 52.037 0.408 0.000 0.724 39 A CB 1.308 20.559 19.000 0.418 0.000 1.248 39 A HN 0.632 nan 8.150 nan 0.000 0.424 40 Y N 1.631 121.796 120.300 -0.226 0.000 2.329 40 Y HA 0.695 5.245 4.550 0.000 0.000 0.328 40 Y C -0.358 175.432 175.900 -0.182 0.000 0.992 40 Y CA -1.115 56.692 58.100 -0.487 0.000 1.151 40 Y CB 1.716 39.297 38.460 -1.464 0.000 1.150 40 Y HN 0.904 nan 8.280 nan 0.000 0.450 41 S N 3.529 119.219 115.700 -0.017 0.000 2.537 41 S HA 0.379 4.849 4.470 0.000 0.000 0.271 41 S C -0.846 173.687 174.600 -0.112 0.000 1.148 41 S CA -0.548 57.517 58.200 -0.226 0.000 0.868 41 S CB 0.959 64.008 63.200 -0.252 0.000 1.115 41 S HN 0.689 nan 8.310 nan 0.000 0.461 42 D N 2.631 122.915 120.400 -0.193 0.000 2.368 42 D HA 0.184 4.824 4.640 0.000 0.000 0.218 42 D C 0.300 176.728 176.300 0.214 0.000 1.112 42 D CA -0.327 53.658 54.000 -0.026 0.000 0.834 42 D CB -0.139 40.531 40.800 -0.217 0.000 0.953 42 D HN 0.282 nan 8.370 nan 0.000 0.505 43 L N 1.200 122.444 121.223 0.036 0.000 2.559 43 L HA 0.070 4.410 4.340 0.000 0.000 0.274 43 L C 1.522 178.479 176.870 0.146 0.000 1.205 43 L CA 0.374 55.219 54.840 0.008 0.000 0.907 43 L CB 0.798 42.698 42.059 -0.265 0.000 1.153 43 L HN -0.041 nan 8.230 nan 0.000 0.490 44 S N 3.401 119.131 115.700 0.050 0.000 2.441 44 S HA 0.103 4.573 4.470 0.000 0.000 0.224 44 S C 0.889 175.427 174.600 -0.103 0.000 1.043 44 S CA 0.027 58.141 58.200 -0.143 0.000 0.948 44 S CB 0.147 63.290 63.200 -0.094 0.000 0.810 44 S HN 0.751 nan 8.310 nan 0.000 0.504 45 R N 1.063 121.555 120.500 -0.012 0.000 2.840 45 R HA 0.582 4.923 4.340 0.000 0.000 0.282 45 R C 0.242 176.558 176.300 0.028 0.000 1.133 45 R CA -0.067 56.033 56.100 -0.001 0.000 1.208 45 R CB 0.039 30.351 30.300 0.020 0.000 1.160 45 R HN 0.116 nan 8.270 nan 0.000 0.576 46 A N 0.459 123.261 122.820 -0.030 0.000 2.386 46 A HA 0.412 4.733 4.320 0.000 0.000 0.248 46 A C -0.872 176.660 177.584 -0.087 0.000 1.082 46 A CA -0.283 51.644 52.037 -0.183 0.000 0.789 46 A CB -0.116 18.803 19.000 -0.135 0.000 1.025 46 A HN 0.767 nan 8.150 nan 0.000 0.490 47 Y N -0.992 119.040 120.300 -0.447 0.000 2.641 47 Y HA 0.626 5.176 4.550 0.000 0.000 0.333 47 Y C -0.235 175.422 175.900 -0.404 0.000 1.174 47 Y CA -0.592 57.337 58.100 -0.285 0.000 1.057 47 Y CB 0.543 38.973 38.460 -0.050 0.000 1.322 47 Y HN 0.731 nan 8.280 nan 0.000 0.457 48 S N 1.286 117.056 115.700 0.115 0.000 2.584 48 S HA 0.405 4.875 4.470 0.000 0.000 0.273 48 S C -0.188 174.517 174.600 0.175 0.000 1.311 48 S CA -0.410 57.910 58.200 0.200 0.000 1.034 48 S CB 0.957 64.303 63.200 0.243 0.000 0.939 48 S HN 0.717 nan 8.310 nan 0.000 0.513 49 L N 2.715 124.025 121.223 0.145 0.000 2.537 49 L HA 0.589 4.929 4.340 0.000 0.000 0.224 49 L C -0.292 176.557 176.870 -0.036 0.000 1.065 49 L CA 0.737 55.570 54.840 -0.012 0.000 0.860 49 L CB -0.298 41.875 42.059 0.190 0.000 1.086 49 L HN 0.807 nan 8.230 nan 0.000 0.482 50 F N -0.372 119.559 119.950 -0.031 0.000 3.306 50 F HA 0.345 4.873 4.527 0.000 0.000 0.370 50 F C -0.651 175.206 175.800 0.095 0.000 1.251 50 F CA -0.467 57.534 58.000 0.001 0.000 1.276 50 F CB 0.831 39.880 39.000 0.083 0.000 1.682 50 F HN -0.305 nan 8.300 nan 0.000 0.697 51 S N 5.103 120.721 115.700 -0.136 0.000 2.451 51 S HA 0.552 5.023 4.470 0.000 0.000 0.301 51 S C -1.741 172.802 174.600 -0.094 0.000 1.116 51 S CA -0.276 57.909 58.200 -0.025 0.000 1.093 51 S CB 0.733 63.922 63.200 -0.017 0.000 1.017 51 S HN 0.545 nan 8.310 nan 0.000 0.482 52 Y N 5.142 125.405 120.300 -0.061 0.000 2.402 52 Y HA 0.552 5.102 4.550 0.000 0.000 0.325 52 Y C -1.118 174.810 175.900 0.046 0.000 1.009 52 Y CA -0.915 57.168 58.100 -0.028 0.000 1.278 52 Y CB 0.544 39.057 38.460 0.089 0.000 1.105 52 Y HN 0.604 nan 8.280 nan 0.000 0.476 53 N N 2.983 121.709 118.700 0.042 0.000 2.342 53 N HA 0.488 5.228 4.740 0.000 0.000 0.293 53 N C -0.771 174.843 175.510 0.173 0.000 1.026 53 N CA -0.418 52.713 53.050 0.135 0.000 0.857 53 N CB 1.847 40.409 38.487 0.124 0.000 1.256 53 N HN 0.610 nan 8.380 nan 0.000 0.484 54 T N -1.222 113.430 114.554 0.163 0.000 2.936 54 T HA 0.348 4.698 4.350 0.000 0.000 0.282 54 T C 0.210 174.800 174.700 -0.184 0.000 1.003 54 T CA -0.787 61.336 62.100 0.037 0.000 1.005 54 T CB 0.851 69.748 68.868 0.048 0.000 1.097 54 T HN 0.330 nan 8.240 nan 0.000 0.532 55 Q N 0.244 119.667 119.800 -0.629 0.000 2.263 55 Q HA 0.381 4.721 4.340 0.000 0.000 0.289 55 Q C 1.414 177.290 176.000 -0.207 0.000 1.061 55 Q CA 1.568 57.018 55.803 -0.589 0.000 0.927 55 Q CB -0.535 27.840 28.738 -0.604 0.000 1.154 55 Q HN 1.205 nan 8.270 nan 0.000 0.378 56 G N 3.942 112.675 108.800 -0.111 0.000 2.220 56 G HA2 -0.325 3.635 3.960 0.000 0.000 0.269 56 G HA3 -0.325 3.635 3.960 0.000 0.000 0.269 56 G C -0.043 174.858 174.900 0.002 0.000 0.977 56 G CA 0.405 45.482 45.100 -0.039 0.000 0.634 56 G HN 0.580 nan 8.290 nan 0.000 0.539 57 R N 0.597 121.106 120.500 0.016 0.000 2.393 57 R HA 0.505 4.845 4.340 0.000 0.000 0.315 57 R C -1.349 174.999 176.300 0.081 0.000 0.952 57 R CA -0.588 55.550 56.100 0.063 0.000 0.842 57 R CB 1.424 31.783 30.300 0.098 0.000 1.163 57 R HN 0.305 nan 8.270 nan 0.000 0.450 58 D N 1.849 122.288 120.400 0.066 0.000 2.248 58 D HA 0.156 4.796 4.640 0.000 0.000 0.246 58 D C -0.483 175.843 176.300 0.043 0.000 1.027 58 D CA -0.328 53.701 54.000 0.048 0.000 0.853 58 D CB 0.790 41.597 40.800 0.013 0.000 1.243 58 D HN 0.371 nan 8.370 nan 0.000 0.462 59 N N 2.238 120.955 118.700 0.028 0.000 2.714 59 N HA -0.210 4.530 4.740 0.000 0.000 0.253 59 N C 0.338 175.910 175.510 0.103 0.000 1.024 59 N CA 0.890 53.943 53.050 0.005 0.000 0.726 59 N CB -1.036 37.345 38.487 -0.176 0.000 0.908 59 N HN 0.650 nan 8.380 nan 0.000 0.542 60 E N -0.012 120.293 120.200 0.175 0.000 2.072 60 E HA 0.040 4.390 4.350 0.000 0.000 0.190 60 E C 0.396 177.054 176.600 0.097 0.000 0.982 60 E CA 0.851 57.368 56.400 0.194 0.000 0.803 60 E CB 0.179 30.080 29.700 0.335 0.000 0.755 60 E HN 0.370 nan 8.360 nan 0.000 0.453 61 L N 0.972 122.262 121.223 0.112 0.000 2.534 61 L HA 0.414 4.754 4.340 0.000 0.000 0.259 61 L C -1.994 175.005 176.870 0.215 0.000 1.108 61 L CA -0.812 54.007 54.840 -0.035 0.000 0.905 61 L CB 1.204 42.900 42.059 -0.604 0.000 1.138 61 L HN 0.075 nan 8.230 nan 0.000 0.475 62 L N 4.492 125.880 121.223 0.276 0.000 2.333 62 L HA 0.773 5.114 4.340 0.000 0.000 0.280 62 L C -1.255 175.886 176.870 0.452 0.000 1.004 62 L CA -0.380 54.667 54.840 0.346 0.000 0.820 62 L CB 2.101 44.255 42.059 0.159 0.000 1.247 62 L HN 0.204 nan 8.230 nan 0.000 0.416 63 V N 5.989 126.201 119.914 0.497 0.000 2.350 63 V HA 0.395 4.515 4.120 0.000 0.000 0.276 63 V C -1.084 175.312 176.094 0.504 0.000 1.028 63 V CA -0.342 62.280 62.300 0.537 0.000 0.860 63 V CB 0.901 33.057 31.823 0.556 0.000 0.990 63 V HN 0.745 nan 8.190 nan 0.000 0.453 64 Y N 4.550 125.040 120.300 0.316 0.000 2.386 64 Y HA 0.503 5.053 4.550 0.000 0.000 0.334 64 Y C -0.259 175.663 175.900 0.036 0.000 1.002 64 Y CA -0.972 57.223 58.100 0.159 0.000 1.068 64 Y CB 1.639 40.199 38.460 0.167 0.000 1.203 64 Y HN 0.575 nan 8.280 nan 0.000 0.443 65 K N 5.262 125.313 120.400 -0.582 0.000 2.253 65 K HA 0.218 4.539 4.320 0.000 0.000 0.277 65 K C 0.339 176.468 176.600 -0.785 0.000 1.053 65 K CA -0.228 55.641 56.287 -0.698 0.000 0.892 65 K CB 0.900 32.816 32.500 -0.975 0.000 1.102 65 K HN 0.823 nan 8.250 nan 0.000 0.469 66 E N 4.258 124.219 120.200 -0.399 0.000 2.112 66 E HA -0.072 4.278 4.350 0.000 0.000 0.190 66 E C 0.255 176.706 176.600 -0.249 0.000 0.979 66 E CA 0.916 57.195 56.400 -0.202 0.000 0.814 66 E CB 0.228 29.921 29.700 -0.012 0.000 0.762 66 E HN 0.658 nan 8.360 nan 0.000 0.460 67 R N -1.539 118.771 120.500 -0.316 0.000 2.855 67 R HA 0.293 4.633 4.340 0.000 0.000 0.274 67 R C -0.938 175.164 176.300 -0.329 0.000 0.997 67 R CA -0.783 55.149 56.100 -0.280 0.000 0.856 67 R CB 0.554 30.737 30.300 -0.194 0.000 1.378 67 R HN -0.189 nan 8.270 nan 0.000 0.462 68 V N 1.176 120.918 119.914 -0.287 0.000 2.557 68 V HA 0.295 4.415 4.120 0.000 0.000 0.301 68 V C 1.410 177.376 176.094 -0.213 0.000 1.026 68 V CA 1.273 63.424 62.300 -0.249 0.000 1.137 68 V CB 0.314 31.998 31.823 -0.233 0.000 0.917 68 V HN 1.074 nan 8.190 nan 0.000 0.484 69 G N 3.442 112.114 108.800 -0.214 0.000 2.246 69 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 69 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 69 G C -0.101 174.676 174.900 -0.205 0.000 1.055 69 G CA 0.478 45.493 45.100 -0.142 0.000 0.851 69 G HN 0.876 nan 8.290 nan 0.000 0.500 70 E N -0.806 119.148 120.200 -0.410 0.000 2.378 70 E HA 0.472 4.822 4.350 0.000 0.000 0.282 70 E C -1.114 175.165 176.600 -0.534 0.000 0.910 70 E CA -0.666 55.528 56.400 -0.342 0.000 0.816 70 E CB 0.974 30.527 29.700 -0.245 0.000 1.359 70 E HN 0.270 nan 8.360 nan 0.000 0.397 71 Y N 0.734 120.830 120.300 -0.341 0.000 2.377 71 Y HA 0.513 5.063 4.550 0.000 0.000 0.339 71 Y C 0.254 175.853 175.900 -0.503 0.000 1.011 71 Y CA -0.472 57.322 58.100 -0.510 0.000 1.093 71 Y CB 2.196 40.111 38.460 -0.908 0.000 1.201 71 Y HN 0.243 nan 8.280 nan 0.000 0.455 72 S N 3.100 118.787 115.700 -0.022 0.000 2.536 72 S HA 0.669 5.139 4.470 0.000 0.000 0.298 72 S C -1.704 173.168 174.600 0.454 0.000 1.083 72 S CA -0.670 57.626 58.200 0.160 0.000 0.995 72 S CB 1.703 65.022 63.200 0.199 0.000 1.058 72 S HN 0.508 nan 8.310 nan 0.000 0.488 73 L N 2.767 124.227 121.223 0.396 0.000 2.362 73 L HA 0.646 4.986 4.340 0.000 0.000 0.275 73 L C -2.050 174.876 176.870 0.093 0.000 0.998 73 L CA -0.344 54.712 54.840 0.360 0.000 0.820 73 L CB 0.959 43.204 42.059 0.310 0.000 1.270 73 L HN 0.627 nan 8.230 nan 0.000 0.415 74 Y N 5.584 125.953 120.300 0.115 0.000 2.341 74 Y HA 0.639 5.190 4.550 0.000 0.000 0.337 74 Y C -0.228 175.638 175.900 -0.057 0.000 1.014 74 Y CA -0.666 57.449 58.100 0.026 0.000 1.111 74 Y CB 1.643 40.120 38.460 0.028 0.000 1.194 74 Y HN 0.312 nan 8.280 nan 0.000 0.462 75 I N 2.599 123.137 120.570 -0.054 0.000 2.439 75 I HA 0.291 4.462 4.170 0.000 0.000 0.285 75 I C 0.726 176.679 176.117 -0.274 0.000 1.021 75 I CA -0.812 60.337 61.300 -0.252 0.000 1.091 75 I CB 1.162 38.774 38.000 -0.646 0.000 1.242 75 I HN 0.866 nan 8.210 nan 0.000 0.439 76 G N 6.316 115.010 108.800 -0.176 0.000 2.356 76 G HA2 -0.335 3.626 3.960 0.000 0.000 0.296 76 G HA3 -0.335 3.626 3.960 0.000 0.000 0.296 76 G C 0.978 175.872 174.900 -0.010 0.000 1.022 76 G CA 1.013 46.006 45.100 -0.179 0.000 0.961 76 G HN 0.881 nan 8.290 nan 0.000 0.510 77 R N -2.703 117.866 120.500 0.115 0.000 3.415 77 R HA -0.178 4.162 4.340 0.000 0.000 0.433 77 R C 0.795 177.243 176.300 0.247 0.000 0.524 77 R CA 1.621 57.838 56.100 0.195 0.000 1.484 77 R CB -1.493 28.887 30.300 0.133 0.000 2.053 77 R HN 0.731 nan 8.270 nan 0.000 0.346 78 H N 2.059 121.106 119.070 -0.039 0.000 2.562 78 H HA 0.300 4.856 4.556 0.000 0.000 0.352 78 H C 0.316 175.504 175.328 -0.234 0.000 1.125 78 H CA 0.325 56.304 56.048 -0.116 0.000 1.379 78 H CB 1.106 30.771 29.762 -0.162 0.000 1.464 78 H HN 0.204 nan 8.280 nan 0.000 0.563 79 K N 0.308 120.552 120.400 -0.260 0.000 2.443 79 K HA 0.629 4.949 4.320 0.000 0.000 0.251 79 K C -1.245 175.195 176.600 -0.266 0.000 0.972 79 K CA -0.961 55.001 56.287 -0.541 0.000 0.833 79 K CB 2.291 34.100 32.500 -1.152 0.000 1.317 79 K HN 0.342 nan 8.250 nan 0.000 0.441 80 V N -2.220 117.570 119.914 -0.207 0.000 3.007 80 V HA 0.699 4.819 4.120 0.000 0.000 0.311 80 V C -1.115 174.956 176.094 -0.040 0.000 1.120 80 V CA -0.544 61.715 62.300 -0.069 0.000 0.980 80 V CB 1.849 33.686 31.823 0.023 0.000 1.033 80 V HN 0.902 nan 8.190 nan 0.000 0.429 81 T N 2.318 116.852 114.554 -0.033 0.000 2.928 81 T HA 0.657 5.008 4.350 0.000 0.000 0.296 81 T C -0.486 174.181 174.700 -0.054 0.000 1.000 81 T CA -0.366 61.704 62.100 -0.050 0.000 0.989 81 T CB 1.602 70.434 68.868 -0.060 0.000 1.005 81 T HN 0.892 nan 8.240 nan 0.000 0.442 82 S N 2.844 118.484 115.700 -0.101 0.000 2.500 82 S HA 0.519 4.990 4.470 0.000 0.000 0.301 82 S C -0.385 174.153 174.600 -0.103 0.000 1.092 82 S CA -1.056 57.092 58.200 -0.088 0.000 1.030 82 S CB 1.447 64.615 63.200 -0.053 0.000 1.031 82 S HN 0.495 nan 8.310 nan 0.000 0.483 83 K N 1.105 121.463 120.400 -0.069 0.000 2.095 83 K HA 0.780 5.100 4.320 0.000 0.000 0.252 83 K C -1.060 175.524 176.600 -0.025 0.000 0.977 83 K CA -0.844 55.409 56.287 -0.057 0.000 0.900 83 K CB 1.844 34.310 32.500 -0.057 0.000 1.060 83 K HN 0.344 nan 8.250 nan 0.000 0.449 84 V N 2.672 122.585 119.914 -0.002 0.000 2.924 84 V HA 0.284 4.404 4.120 0.000 0.000 0.300 84 V C -1.165 174.947 176.094 0.030 0.000 1.227 84 V CA -0.828 61.487 62.300 0.026 0.000 0.954 84 V CB 1.726 33.599 31.823 0.082 0.000 1.055 84 V HN 0.672 nan 8.190 nan 0.000 0.429 85 I N 6.583 127.167 120.570 0.024 0.000 2.662 85 I HA 0.284 4.454 4.170 0.000 0.000 0.285 85 I C 0.389 176.543 176.117 0.062 0.000 1.161 85 I CA 0.969 62.289 61.300 0.033 0.000 1.415 85 I CB 0.264 38.278 38.000 0.024 0.000 1.385 85 I HN 0.819 nan 8.210 nan 0.000 0.552 86 E N 5.633 125.878 120.200 0.076 0.000 2.372 86 E HA 0.480 4.830 4.350 0.000 0.000 0.279 86 E C -1.521 175.154 176.600 0.124 0.000 0.946 86 E CA -1.260 55.206 56.400 0.111 0.000 0.769 86 E CB 1.302 31.096 29.700 0.156 0.000 1.230 86 E HN 0.268 nan 8.360 nan 0.000 0.442 87 K N 1.229 121.708 120.400 0.133 0.000 2.185 87 K HA 0.396 4.716 4.320 0.000 0.000 0.271 87 K C -1.105 175.627 176.600 0.219 0.000 1.013 87 K CA -0.450 55.923 56.287 0.143 0.000 0.943 87 K CB 0.670 33.229 32.500 0.099 0.000 0.998 87 K HN 0.441 nan 8.250 nan 0.000 0.468 88 F N 3.448 123.433 119.950 0.059 0.000 2.518 88 F HA 0.467 4.994 4.527 0.000 0.000 0.323 88 F C -2.383 173.452 175.800 0.058 0.000 1.129 88 F CA -2.313 55.725 58.000 0.064 0.000 0.920 88 F CB 0.916 39.942 39.000 0.044 0.000 1.160 88 F HN 0.407 nan 8.300 nan 0.000 0.440 89 P HA 0.800 nan 4.420 nan 0.000 0.282 89 P C -1.799 175.516 177.300 0.025 0.000 1.259 89 P CA -0.696 62.182 63.100 -0.369 0.000 0.826 89 P CB 1.680 33.104 31.700 -0.461 0.000 1.064 90 A N 1.212 124.143 122.820 0.185 0.000 2.566 90 A HA 0.639 4.959 4.320 0.000 0.000 0.297 90 A C -3.020 174.609 177.584 0.074 0.000 1.059 90 A CA -1.285 50.821 52.037 0.115 0.000 0.691 90 A CB 0.707 19.770 19.000 0.106 0.000 1.282 90 A HN 0.363 nan 8.150 nan 0.000 0.401 91 P HA 0.421 nan 4.420 nan 0.000 0.270 91 P C -0.713 176.646 177.300 0.099 0.000 1.223 91 P CA -0.162 62.764 63.100 -0.290 0.000 0.785 91 P CB 0.931 32.407 31.700 -0.372 0.000 0.923 92 V N 1.331 121.387 119.914 0.237 0.000 3.000 92 V HA 0.252 4.372 4.120 0.000 0.000 0.300 92 V C -1.446 174.867 176.094 0.365 0.000 1.251 92 V CA -0.637 61.840 62.300 0.295 0.000 0.972 92 V CB 1.973 33.963 31.823 0.278 0.000 1.065 92 V HN 0.641 nan 8.190 nan 0.000 0.431 93 H N 6.278 125.494 119.070 0.243 0.000 2.552 93 H HA 0.570 5.126 4.556 0.000 0.000 0.311 93 H C -1.127 174.217 175.328 0.027 0.000 1.071 93 H CA -0.288 55.878 56.048 0.197 0.000 1.307 93 H CB 1.344 31.306 29.762 0.334 0.000 1.416 93 H HN 0.573 nan 8.280 nan 0.000 0.464 94 I N 5.091 125.345 120.570 -0.527 0.000 2.378 94 I HA 0.167 4.337 4.170 0.000 0.000 0.291 94 I C -0.437 175.250 176.117 -0.716 0.000 0.992 94 I CA -0.499 60.455 61.300 -0.577 0.000 1.154 94 I CB 1.508 39.125 38.000 -0.638 0.000 1.315 94 I HN 0.482 nan 8.210 nan 0.000 0.448 95 c N 6.058 124.473 118.600 -0.309 0.000 2.346 95 c HA 0.616 5.186 4.570 0.000 0.000 0.326 95 c C -0.284 173.722 174.090 -0.141 0.000 1.224 95 c CA -0.585 55.635 56.329 -0.183 0.000 1.408 95 c CB 1.358 43.856 42.510 -0.020 0.000 2.089 95 c HN 0.561 nan 8.230 nan 0.000 0.456 96 V N 5.315 125.061 119.914 -0.281 0.000 2.540 96 V HA 0.872 4.993 4.120 0.000 0.000 0.302 96 V C -0.283 175.668 176.094 -0.238 0.000 1.035 96 V CA 0.091 62.098 62.300 -0.489 0.000 0.873 96 V CB 2.258 33.517 31.823 -0.941 0.000 0.992 96 V HN 0.969 nan 8.190 nan 0.000 0.428 97 S N 5.852 121.395 115.700 -0.262 0.000 2.557 97 S HA 0.669 5.139 4.470 0.000 0.000 0.291 97 S C -1.445 172.941 174.600 -0.356 0.000 1.116 97 S CA -0.664 57.345 58.200 -0.318 0.000 0.992 97 S CB 1.422 64.525 63.200 -0.160 0.000 1.028 97 S HN 1.017 nan 8.310 nan 0.000 0.484 98 W N 2.738 123.509 121.300 -0.883 0.000 2.632 98 W HA 0.648 5.308 4.660 0.000 0.000 0.328 98 W C -0.949 175.314 176.519 -0.426 0.000 1.044 98 W CA -0.646 56.337 57.345 -0.603 0.000 1.225 98 W CB 1.451 30.566 29.460 -0.574 0.000 1.396 98 W HN 0.864 nan 8.180 nan 0.000 0.499 99 E N 3.931 123.470 120.200 -1.102 0.000 2.185 99 E HA 0.181 4.531 4.350 0.000 0.000 0.261 99 E C 0.341 176.148 176.600 -1.322 0.000 0.879 99 E CA -0.133 55.660 56.400 -1.011 0.000 0.756 99 E CB 2.116 31.514 29.700 -0.505 0.000 1.152 99 E HN 0.505 nan 8.360 nan 0.000 0.416 100 S N 2.557 117.407 115.700 -1.416 0.000 2.368 100 S HA -0.165 4.306 4.470 0.000 0.000 0.225 100 S C 1.706 176.060 174.600 -0.411 0.000 1.030 100 S CA 2.087 59.698 58.200 -0.981 0.000 0.999 100 S CB -0.031 62.667 63.200 -0.837 0.000 0.844 100 S HN 0.635 nan 8.310 nan 0.000 0.459 101 S N 1.494 116.981 115.700 -0.356 0.000 2.370 101 S HA -0.130 4.340 4.470 0.000 0.000 0.226 101 S C 2.110 176.628 174.600 -0.137 0.000 1.033 101 S CA 1.705 59.792 58.200 -0.188 0.000 1.011 101 S CB -0.874 62.228 63.200 -0.163 0.000 0.852 101 S HN 0.757 nan 8.310 nan 0.000 0.457 102 S N 0.129 115.722 115.700 -0.177 0.000 2.475 102 S HA 0.507 4.977 4.470 0.000 0.000 0.224 102 S C 1.755 176.315 174.600 -0.065 0.000 1.042 102 S CA 0.513 58.647 58.200 -0.109 0.000 0.935 102 S CB -0.280 62.851 63.200 -0.116 0.000 0.801 102 S HN 1.389 nan 8.310 nan 0.000 0.509 103 G N 1.264 110.001 108.800 -0.106 0.000 2.175 103 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 103 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 103 G C -0.021 174.960 174.900 0.135 0.000 0.982 103 G CA -0.019 45.144 45.100 0.105 0.000 0.641 103 G HN 0.462 nan 8.290 nan 0.000 0.527 104 I N 2.024 122.571 120.570 -0.038 0.000 2.578 104 I HA 0.427 4.597 4.170 0.000 0.000 0.286 104 I C 1.119 177.269 176.117 0.055 0.000 1.126 104 I CA 0.004 61.302 61.300 -0.004 0.000 1.380 104 I CB 0.186 38.146 38.000 -0.067 0.000 1.408 104 I HN 0.422 nan 8.210 nan 0.000 0.532 105 A N 7.063 129.961 122.820 0.130 0.000 2.276 105 A HA 0.375 4.696 4.320 0.000 0.000 0.300 105 A C 0.268 177.860 177.584 0.013 0.000 1.235 105 A CA -0.509 51.584 52.037 0.094 0.000 0.867 105 A CB 0.292 19.369 19.000 0.128 0.000 1.137 105 A HN 0.742 nan 8.150 nan 0.000 0.527 106 E N 2.294 122.456 120.200 -0.063 0.000 2.155 106 E HA 0.487 4.837 4.350 0.000 0.000 0.264 106 E C -1.780 174.748 176.600 -0.120 0.000 0.886 106 E CA -0.295 56.063 56.400 -0.069 0.000 0.752 106 E CB 0.829 30.540 29.700 0.019 0.000 1.133 106 E HN 0.546 nan 8.360 nan 0.000 0.414 107 F N 3.431 123.278 119.950 -0.171 0.000 2.436 107 F HA 0.423 4.950 4.527 0.000 0.000 0.340 107 F C -0.905 174.709 175.800 -0.310 0.000 1.113 107 F CA -0.332 57.584 58.000 -0.139 0.000 1.022 107 F CB 0.898 39.831 39.000 -0.111 0.000 1.128 107 F HN 0.424 nan 8.300 nan 0.000 0.466 108 W N 6.309 127.643 121.300 0.056 0.000 2.538 108 W HA 0.607 5.267 4.660 0.000 0.000 0.322 108 W C -1.245 175.232 176.519 -0.070 0.000 1.028 108 W CA -0.606 56.724 57.345 -0.025 0.000 1.228 108 W CB 1.247 30.672 29.460 -0.059 0.000 1.356 108 W HN 0.028 nan 8.180 nan 0.000 0.452 109 I N 5.017 125.640 120.570 0.088 0.000 2.382 109 I HA 0.157 4.327 4.170 0.000 0.000 0.285 109 I C 0.048 176.162 176.117 -0.004 0.000 1.007 109 I CA -1.121 60.174 61.300 -0.008 0.000 1.142 109 I CB 1.096 39.051 38.000 -0.076 0.000 1.289 109 I HN 0.581 nan 8.210 nan 0.000 0.453 110 N N 5.270 123.966 118.700 -0.007 0.000 2.721 110 N HA -0.216 4.524 4.740 0.000 0.000 0.249 110 N C 1.127 176.132 175.510 -0.841 0.000 1.072 110 N CA 1.263 54.159 53.050 -0.257 0.000 0.710 110 N CB -1.038 37.450 38.487 0.000 0.000 0.993 110 N HN 1.130 nan 8.380 nan 0.000 0.547 111 G N -2.737 105.716 108.800 -0.579 0.000 2.217 111 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 111 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 111 G C 0.166 175.137 174.900 0.120 0.000 0.990 111 G CA 0.586 45.450 45.100 -0.394 0.000 0.627 111 G HN 0.514 nan 8.290 nan 0.000 0.522 112 T N 4.066 118.672 114.554 0.087 0.000 2.799 112 T HA 0.587 4.937 4.350 0.000 0.000 0.286 112 T C -2.446 172.207 174.700 -0.079 0.000 0.973 112 T CA -0.866 61.271 62.100 0.061 0.000 1.035 112 T CB 2.586 71.442 68.868 -0.021 0.000 0.932 112 T HN 0.188 nan 8.240 nan 0.000 0.469 113 P HA 0.349 nan 4.420 nan 0.000 0.286 113 P C -0.576 176.427 177.300 -0.495 0.000 1.269 113 P CA -0.506 61.984 63.100 -1.017 0.000 0.787 113 P CB 0.760 31.640 31.700 -1.365 0.000 0.920 114 L N 2.456 123.437 121.223 -0.403 0.000 2.431 114 L HA 0.373 4.713 4.340 0.000 0.000 0.260 114 L C 0.610 177.365 176.870 -0.191 0.000 1.098 114 L CA -1.551 53.165 54.840 -0.206 0.000 0.800 114 L CB 0.443 42.439 42.059 -0.104 0.000 1.210 114 L HN 0.093 nan 8.230 nan 0.000 0.465 115 V N 1.415 121.259 119.914 -0.116 0.000 2.539 115 V HA -0.084 4.037 4.120 0.000 0.000 0.300 115 V C 0.664 176.719 176.094 -0.066 0.000 1.019 115 V CA 0.135 62.382 62.300 -0.089 0.000 1.160 115 V CB -0.550 31.237 31.823 -0.059 0.000 0.901 115 V HN 0.599 nan 8.190 nan 0.000 0.481 116 K N 4.863 125.217 120.400 -0.078 0.000 2.489 116 K HA 0.175 4.495 4.320 0.000 0.000 0.278 116 K C 0.128 176.722 176.600 -0.009 0.000 1.000 116 K CA 0.137 56.395 56.287 -0.049 0.000 1.012 116 K CB 0.382 32.846 32.500 -0.059 0.000 0.903 116 K HN 0.537 nan 8.250 nan 0.000 0.485 117 K N 0.521 120.936 120.400 0.024 0.000 2.378 117 K HA 0.581 4.901 4.320 0.000 0.000 0.244 117 K C -0.384 176.250 176.600 0.058 0.000 1.039 117 K CA -0.951 55.359 56.287 0.039 0.000 0.863 117 K CB 2.235 34.770 32.500 0.060 0.000 1.326 117 K HN 0.773 nan 8.250 nan 0.000 0.460 118 G N 0.949 109.786 108.800 0.062 0.000 2.731 118 G HA2 0.674 4.634 3.960 0.000 0.000 0.298 118 G HA3 0.674 4.634 3.960 0.000 0.000 0.298 118 G C -1.326 173.633 174.900 0.098 0.000 1.424 118 G CA -0.666 44.488 45.100 0.091 0.000 1.029 118 G HN 0.504 nan 8.290 nan 0.000 0.518 119 L N -0.816 120.501 121.223 0.158 0.000 2.556 119 L HA 0.760 5.100 4.340 0.000 0.000 0.257 119 L C 0.127 177.096 176.870 0.165 0.000 0.955 119 L CA -1.358 53.546 54.840 0.107 0.000 0.850 119 L CB 1.911 43.981 42.059 0.018 0.000 1.398 119 L HN 0.646 nan 8.230 nan 0.000 0.412 120 R N 1.041 121.562 120.500 0.036 0.000 3.264 120 R HA -0.190 4.150 4.340 0.000 0.000 0.251 120 R C -0.172 176.302 176.300 0.291 0.000 0.971 120 R CA 0.885 56.994 56.100 0.016 0.000 0.658 120 R CB -1.186 28.960 30.300 -0.256 0.000 1.095 120 R HN 0.901 nan 8.270 nan 0.000 0.443 121 Q N 0.252 120.174 119.800 0.204 0.000 2.239 121 Q HA 0.155 4.495 4.340 0.000 0.000 0.286 121 Q C 1.313 177.417 176.000 0.175 0.000 1.102 121 Q CA 1.451 57.355 55.803 0.168 0.000 0.936 121 Q CB 0.324 29.116 28.738 0.091 0.000 1.127 121 Q HN 0.553 nan 8.270 nan 0.000 0.380 122 G N 3.057 111.950 108.800 0.155 0.000 2.175 122 G HA2 -0.346 3.615 3.960 0.000 0.000 0.244 122 G HA3 -0.346 3.615 3.960 0.000 0.000 0.244 122 G C -0.370 174.701 174.900 0.286 0.000 0.982 122 G CA 0.128 45.323 45.100 0.158 0.000 0.641 122 G HN 0.694 nan 8.290 nan 0.000 0.527 123 Y N 0.153 120.599 120.300 0.243 0.000 2.357 123 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 123 Y C -0.184 175.917 175.900 0.336 0.000 1.260 123 Y CA -0.377 57.907 58.100 0.308 0.000 1.425 123 Y CB 0.375 38.962 38.460 0.212 0.000 1.326 123 Y HN 0.027 nan 8.280 nan 0.000 0.580 124 F N 4.441 124.144 119.950 -0.412 0.000 2.460 124 F HA 0.346 4.873 4.527 0.000 0.000 0.341 124 F C -0.490 175.072 175.800 -0.395 0.000 1.130 124 F CA -1.104 56.792 58.000 -0.173 0.000 0.962 124 F CB 1.313 40.233 39.000 -0.135 0.000 1.171 124 F HN 0.379 nan 8.300 nan 0.000 0.436 125 V N 2.416 122.427 119.914 0.162 0.000 2.572 125 V HA 0.334 4.454 4.120 0.000 0.000 0.291 125 V C 0.372 176.584 176.094 0.196 0.000 1.039 125 V CA -0.553 61.859 62.300 0.186 0.000 1.055 125 V CB 0.639 32.529 31.823 0.113 0.000 0.969 125 V HN 0.619 nan 8.190 nan 0.000 0.482 126 E N 3.645 123.975 120.200 0.215 0.000 2.398 126 E HA 0.433 4.783 4.350 0.000 0.000 0.263 126 E C 0.489 177.246 176.600 0.261 0.000 1.046 126 E CA 0.525 57.042 56.400 0.194 0.000 0.908 126 E CB 1.502 31.295 29.700 0.155 0.000 0.963 126 E HN 1.059 nan 8.360 nan 0.000 0.431 127 A N 1.948 124.875 122.820 0.178 0.000 2.257 127 A HA 0.246 4.566 4.320 0.000 0.000 0.290 127 A C 0.011 177.656 177.584 0.102 0.000 1.201 127 A CA -0.301 51.836 52.037 0.166 0.000 0.863 127 A CB 0.216 19.294 19.000 0.129 0.000 1.256 127 A HN 0.673 nan 8.150 nan 0.000 0.506 128 Q N -1.370 118.479 119.800 0.082 0.000 2.454 128 Q HA -0.125 4.215 4.340 0.000 0.000 0.341 128 Q C -2.343 173.704 176.000 0.077 0.000 1.437 128 Q CA 0.716 56.559 55.803 0.067 0.000 0.935 128 Q CB -1.322 27.443 28.738 0.045 0.000 1.164 128 Q HN 0.646 nan 8.270 nan 0.000 0.373 129 P HA 0.417 nan 4.420 nan 0.000 0.310 129 P C -1.003 176.251 177.300 -0.077 0.000 1.309 129 P CA -0.512 62.482 63.100 -0.176 0.000 0.769 129 P CB 0.912 32.038 31.700 -0.956 0.000 1.327 130 K N -0.069 120.192 120.400 -0.232 0.000 2.690 130 K HA 0.490 4.810 4.320 0.000 0.000 0.243 130 K C -1.146 175.287 176.600 -0.278 0.000 0.982 130 K CA -0.163 55.948 56.287 -0.293 0.000 0.955 130 K CB -0.126 32.065 32.500 -0.514 0.000 1.185 130 K HN 0.277 nan 8.250 nan 0.000 0.467 131 I N 4.579 124.996 120.570 -0.255 0.000 2.315 131 I HA 0.353 4.523 4.170 0.000 0.000 0.291 131 I C -0.238 175.733 176.117 -0.243 0.000 1.006 131 I CA -0.971 60.147 61.300 -0.304 0.000 1.265 131 I CB 1.399 39.241 38.000 -0.263 0.000 1.387 131 I HN 0.263 nan 8.210 nan 0.000 0.475 132 V N 6.325 126.066 119.914 -0.287 0.000 2.823 132 V HA 0.686 4.807 4.120 0.000 0.000 0.312 132 V C -1.307 174.630 176.094 -0.261 0.000 1.072 132 V CA -0.689 61.498 62.300 -0.189 0.000 0.937 132 V CB 2.141 33.897 31.823 -0.112 0.000 1.013 132 V HN 0.494 nan 8.190 nan 0.000 0.430 133 L N 4.305 125.413 121.223 -0.192 0.000 2.346 133 L HA 0.972 5.312 4.340 0.000 0.000 0.274 133 L C 1.029 177.622 176.870 -0.461 0.000 1.007 133 L CA 1.087 55.767 54.840 -0.266 0.000 0.818 133 L CB 1.471 43.486 42.059 -0.073 0.000 1.284 133 L HN 1.271 nan 8.230 nan 0.000 0.424 134 G N 1.072 109.426 108.800 -0.743 0.000 2.268 134 G HA2 -0.165 3.795 3.960 0.000 0.000 0.240 134 G HA3 -0.165 3.795 3.960 0.000 0.000 0.240 134 G C 0.313 174.961 174.900 -0.420 0.000 1.010 134 G CA -0.073 44.507 45.100 -0.867 0.000 0.618 134 G HN 0.472 nan 8.290 nan 0.000 0.516 135 Q N -0.588 118.960 119.800 -0.419 0.000 2.683 135 Q HA 0.657 4.997 4.340 0.000 0.000 0.302 135 Q C -1.301 174.547 176.000 -0.253 0.000 1.042 135 Q CA -0.758 54.769 55.803 -0.460 0.000 0.773 135 Q CB 1.693 29.721 28.738 -1.184 0.000 1.508 135 Q HN 0.235 nan 8.270 nan 0.000 0.459 136 E N 1.562 121.705 120.200 -0.094 0.000 2.220 136 E HA 0.224 4.574 4.350 0.000 0.000 0.256 136 E C -1.232 175.475 176.600 0.178 0.000 0.881 136 E CA -0.358 56.076 56.400 0.055 0.000 0.766 136 E CB 1.286 31.048 29.700 0.104 0.000 1.187 136 E HN 0.454 nan 8.360 nan 0.000 0.419 137 Q N 2.409 122.302 119.800 0.154 0.000 2.337 137 Q HA 0.080 4.420 4.340 0.000 0.000 0.270 137 Q C -0.117 175.910 176.000 0.046 0.000 1.002 137 Q CA 0.252 56.141 55.803 0.144 0.000 0.888 137 Q CB 0.871 29.659 28.738 0.084 0.000 1.222 137 Q HN 0.354 nan 8.270 nan 0.000 0.400 138 D N -0.225 120.177 120.400 0.004 0.000 2.417 138 D HA 0.037 4.677 4.640 0.000 0.000 0.207 138 D C 0.237 176.523 176.300 -0.025 0.000 1.075 138 D CA 0.439 54.426 54.000 -0.021 0.000 0.851 138 D CB 0.608 41.390 40.800 -0.031 0.000 0.976 138 D HN 0.473 nan 8.370 nan 0.000 0.505 139 S N -1.155 114.521 115.700 -0.041 0.000 2.841 139 S HA 0.317 4.788 4.470 0.000 0.000 0.318 139 S C -0.682 173.945 174.600 0.044 0.000 1.127 139 S CA -0.775 57.418 58.200 -0.011 0.000 0.883 139 S CB 0.947 64.114 63.200 -0.054 0.000 1.271 139 S HN -0.036 nan 8.310 nan 0.000 0.567 140 Y N 1.435 121.691 120.300 -0.073 0.000 2.530 140 Y HA 0.474 5.024 4.550 0.000 0.000 0.340 140 Y C 1.302 177.152 175.900 -0.083 0.000 1.247 140 Y CA 0.395 58.455 58.100 -0.066 0.000 1.727 140 Y CB -0.629 37.800 38.460 -0.051 0.000 1.613 140 Y HN 1.186 nan 8.280 nan 0.000 0.464 141 G N 2.018 110.664 108.800 -0.256 0.000 2.278 141 G HA2 -0.160 3.801 3.960 0.000 0.000 0.210 141 G HA3 -0.160 3.801 3.960 0.000 0.000 0.210 141 G C 0.457 175.184 174.900 -0.289 0.000 1.000 141 G CA -0.161 44.766 45.100 -0.288 0.000 0.635 141 G HN 1.127 nan 8.290 nan 0.000 0.495 142 G N -1.101 107.444 108.800 -0.424 0.000 3.195 142 G HA2 0.614 4.574 3.960 0.000 0.000 0.217 142 G HA3 0.614 4.574 3.960 0.000 0.000 0.217 142 G C 0.038 174.461 174.900 -0.794 0.000 1.166 142 G CA 0.488 45.020 45.100 -0.947 0.000 0.812 142 G HN 1.048 nan 8.290 nan 0.000 0.617 143 K N -0.418 119.576 120.400 -0.677 0.000 3.619 143 K HA -0.147 4.173 4.320 0.000 0.000 0.275 143 K C -0.876 175.606 176.600 -0.196 0.000 0.993 143 K CA -0.123 55.962 56.287 -0.337 0.000 0.787 143 K CB -1.313 31.083 32.500 -0.173 0.000 1.431 143 K HN 0.206 nan 8.250 nan 0.000 0.451 144 F N 0.574 120.483 119.950 -0.068 0.000 2.382 144 F HA 0.288 4.815 4.527 0.000 0.000 0.331 144 F C 1.108 176.891 175.800 -0.028 0.000 1.121 144 F CA -1.106 56.857 58.000 -0.061 0.000 1.183 144 F CB 0.663 39.618 39.000 -0.076 0.000 1.207 144 F HN 0.059 nan 8.300 nan 0.000 0.555 145 D N 1.703 122.225 120.400 0.204 0.000 2.381 145 D HA 0.182 4.822 4.640 0.000 0.000 0.235 145 D C 1.081 177.439 176.300 0.097 0.000 1.068 145 D CA -0.368 53.702 54.000 0.116 0.000 0.832 145 D CB 1.178 42.033 40.800 0.091 0.000 1.101 145 D HN 0.593 nan 8.370 nan 0.000 0.515 146 R N 2.143 122.691 120.500 0.080 0.000 2.073 146 R HA -0.147 4.194 4.340 0.000 0.000 0.234 146 R C 1.582 177.908 176.300 0.044 0.000 1.134 146 R CA 1.841 57.974 56.100 0.054 0.000 0.952 146 R CB -0.151 30.178 30.300 0.048 0.000 0.850 146 R HN 0.400 nan 8.270 nan 0.000 0.433 147 S N -0.610 115.121 115.700 0.052 0.000 2.584 147 S HA -0.101 4.370 4.470 0.000 0.000 0.240 147 S C 1.230 175.880 174.600 0.082 0.000 0.975 147 S CA 0.881 59.114 58.200 0.054 0.000 0.949 147 S CB 0.140 63.370 63.200 0.050 0.000 0.761 147 S HN 0.533 nan 8.310 nan 0.000 0.536 148 Q N 0.824 120.681 119.800 0.096 0.000 2.140 148 Q HA 0.199 4.539 4.340 0.000 0.000 0.227 148 Q C -0.060 176.011 176.000 0.118 0.000 0.798 148 Q CA -0.083 55.809 55.803 0.148 0.000 0.987 148 Q CB 1.210 30.068 28.738 0.201 0.000 1.161 148 Q HN 0.719 nan 8.270 nan 0.000 0.480 149 S N -0.048 115.680 115.700 0.047 0.000 2.568 149 S HA 0.151 4.622 4.470 0.000 0.000 0.282 149 S C -0.295 174.290 174.600 -0.024 0.000 1.338 149 S CA -0.557 57.632 58.200 -0.019 0.000 1.045 149 S CB 0.510 63.677 63.200 -0.054 0.000 0.873 149 S HN 0.219 nan 8.310 nan 0.000 0.516 150 F N 3.048 122.844 119.950 -0.256 0.000 2.410 150 F HA 0.570 5.097 4.527 0.000 0.000 0.348 150 F C -0.210 175.379 175.800 -0.352 0.000 1.106 150 F CA -0.860 56.914 58.000 -0.376 0.000 1.163 150 F CB 1.211 39.943 39.000 -0.447 0.000 1.129 150 F HN 0.588 nan 8.300 nan 0.000 0.516 151 V N 6.956 126.151 119.914 -1.198 0.000 2.524 151 V HA 0.965 5.085 4.120 0.000 0.000 0.297 151 V C -0.580 174.774 176.094 -1.234 0.000 1.035 151 V CA 0.625 62.363 62.300 -0.937 0.000 0.867 151 V CB 0.716 32.287 31.823 -0.421 0.000 1.004 151 V HN 1.296 nan 8.190 nan 0.000 0.426 152 G N 4.985 113.209 108.800 -0.959 0.000 2.367 152 G HA2 0.309 4.269 3.960 0.000 0.000 0.272 152 G HA3 0.309 4.269 3.960 0.000 0.000 0.272 152 G C -1.435 173.506 174.900 0.067 0.000 1.271 152 G CA -0.553 44.226 45.100 -0.535 0.000 0.893 152 G HN 0.764 nan 8.290 nan 0.000 0.485 153 E N -0.670 119.670 120.200 0.234 0.000 2.202 153 E HA 0.716 5.066 4.350 0.000 0.000 0.272 153 E C -0.803 176.193 176.600 0.660 0.000 0.951 153 E CA -0.550 56.139 56.400 0.483 0.000 0.813 153 E CB 2.465 32.489 29.700 0.540 0.000 1.151 153 E HN 0.365 nan 8.360 nan 0.000 0.398 154 I N 1.382 122.343 120.570 0.651 0.000 2.619 154 I HA 0.576 4.746 4.170 0.000 0.000 0.292 154 I C -0.117 176.171 176.117 0.285 0.000 1.100 154 I CA -0.438 61.133 61.300 0.452 0.000 1.043 154 I CB 2.168 40.337 38.000 0.282 0.000 1.239 154 I HN 0.647 nan 8.210 nan 0.000 0.420 155 G N 2.343 111.167 108.800 0.039 0.000 2.663 155 G HA2 0.418 4.378 3.960 0.000 0.000 0.299 155 G HA3 0.418 4.378 3.960 0.000 0.000 0.299 155 G C -1.227 173.155 174.900 -0.864 0.000 1.372 155 G CA -0.470 44.316 45.100 -0.522 0.000 0.781 155 G HN 0.500 nan 8.290 nan 0.000 0.491 156 D N -0.850 118.692 120.400 -1.431 0.000 2.686 156 D HA -0.136 4.504 4.640 0.000 0.000 0.235 156 D C 0.181 176.100 176.300 -0.635 0.000 1.160 156 D CA 0.517 54.023 54.000 -0.823 0.000 0.645 156 D CB -0.478 40.269 40.800 -0.089 0.000 1.039 156 D HN 0.292 nan 8.370 nan 0.000 0.423 157 L N 1.009 121.569 121.223 -1.105 0.000 2.281 157 L HA 0.392 4.732 4.340 0.000 0.000 0.285 157 L C -0.789 175.769 176.870 -0.521 0.000 1.074 157 L CA -0.251 54.335 54.840 -0.423 0.000 0.817 157 L CB -0.025 41.916 42.059 -0.197 0.000 1.168 157 L HN 0.063 nan 8.230 nan 0.000 0.434 158 Y N 5.340 125.594 120.300 -0.078 0.000 2.433 158 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 158 Y C -0.010 175.536 175.900 -0.590 0.000 1.026 158 Y CA -0.646 57.237 58.100 -0.362 0.000 1.037 158 Y CB 2.029 40.157 38.460 -0.553 0.000 1.245 158 Y HN 0.506 nan 8.280 nan 0.000 0.443 159 M N 4.354 123.699 119.600 -0.425 0.000 2.151 159 M HA 0.371 4.851 4.480 0.000 0.000 0.290 159 M C -1.921 174.237 176.300 -0.236 0.000 0.965 159 M CA -0.367 54.789 55.300 -0.240 0.000 0.930 159 M CB 1.453 34.063 32.600 0.016 0.000 1.560 159 M HN 0.740 nan 8.290 nan 0.000 0.438 160 W N 2.711 124.122 121.300 0.184 0.000 2.509 160 W HA 0.270 4.930 4.660 0.000 0.000 0.351 160 W C 0.627 177.254 176.519 0.180 0.000 1.107 160 W CA -0.328 57.108 57.345 0.152 0.000 1.264 160 W CB 0.933 30.449 29.460 0.094 0.000 1.312 160 W HN 0.632 nan 8.180 nan 0.000 0.608 161 D N -0.466 120.160 120.400 0.378 0.000 2.336 161 D HA 0.004 4.644 4.640 0.000 0.000 0.228 161 D C 0.103 176.532 176.300 0.215 0.000 1.120 161 D CA 0.053 54.225 54.000 0.287 0.000 0.839 161 D CB -0.146 40.786 40.800 0.219 0.000 0.932 161 D HN 0.112 nan 8.370 nan 0.000 0.509 162 S N -1.394 114.432 115.700 0.210 0.000 2.632 162 S HA 0.614 5.084 4.470 0.000 0.000 0.289 162 S C -0.447 174.149 174.600 -0.007 0.000 1.115 162 S CA -0.976 57.262 58.200 0.063 0.000 0.889 162 S CB 1.970 65.182 63.200 0.019 0.000 1.116 162 S HN -0.065 nan 8.310 nan 0.000 0.486 163 V N 2.263 122.116 119.914 -0.101 0.000 2.348 163 V HA 0.293 4.413 4.120 0.000 0.000 0.270 163 V C -0.417 175.568 176.094 -0.181 0.000 1.037 163 V CA -0.582 61.627 62.300 -0.152 0.000 0.872 163 V CB 0.308 32.020 31.823 -0.184 0.000 1.002 163 V HN 0.694 nan 8.190 nan 0.000 0.464 164 L N 9.662 130.738 121.223 -0.245 0.000 2.453 164 L HA 0.313 4.653 4.340 0.000 0.000 0.272 164 L C -1.524 175.183 176.870 -0.272 0.000 1.182 164 L CA -0.744 53.886 54.840 -0.349 0.000 0.858 164 L CB 0.237 41.977 42.059 -0.532 0.000 1.120 164 L HN 0.460 nan 8.230 nan 0.000 0.474 165 P HA 0.211 nan 4.420 nan 0.000 0.274 165 P C -2.328 174.806 177.300 -0.276 0.000 1.246 165 P CA -1.515 61.466 63.100 -0.198 0.000 0.795 165 P CB 0.167 31.769 31.700 -0.163 0.000 1.006 166 P HA -0.201 nan 4.420 nan 0.000 0.216 166 P C 1.520 178.607 177.300 -0.355 0.000 1.150 166 P CA 1.609 64.496 63.100 -0.356 0.000 0.843 166 P CB -0.179 31.463 31.700 -0.097 0.000 0.787 167 E N -0.647 119.415 120.200 -0.229 0.000 2.204 167 E HA -0.204 4.146 4.350 0.000 0.000 0.195 167 E C 1.163 177.628 176.600 -0.225 0.000 0.990 167 E CA 1.245 57.531 56.400 -0.189 0.000 0.821 167 E CB -0.705 28.915 29.700 -0.133 0.000 0.750 167 E HN 0.197 nan 8.360 nan 0.000 0.477 168 N N 0.661 119.186 118.700 -0.292 0.000 2.395 168 N HA 0.052 4.792 4.740 0.000 0.000 0.175 168 N C 1.915 177.201 175.510 -0.372 0.000 1.029 168 N CA 0.488 53.341 53.050 -0.328 0.000 0.897 168 N CB 0.078 38.324 38.487 -0.402 0.000 0.991 168 N HN 0.241 nan 8.380 nan 0.000 0.441 169 I N 0.991 121.284 120.570 -0.463 0.000 2.202 169 I HA -0.162 4.008 4.170 0.000 0.000 0.242 169 I C 2.276 178.204 176.117 -0.315 0.000 1.091 169 I CA 0.715 61.718 61.300 -0.494 0.000 1.368 169 I CB -0.778 36.617 38.000 -1.007 0.000 1.058 169 I HN 0.142 nan 8.210 nan 0.000 0.410 170 L N 0.216 121.245 121.223 -0.324 0.000 2.042 170 L HA -0.240 4.100 4.340 0.000 0.000 0.210 170 L C 2.702 179.537 176.870 -0.059 0.000 1.076 170 L CA 1.540 56.297 54.840 -0.137 0.000 0.749 170 L CB -0.185 41.799 42.059 -0.124 0.000 0.893 170 L HN 0.223 nan 8.230 nan 0.000 0.432 171 S N -0.896 114.733 115.700 -0.119 0.000 2.402 171 S HA -0.103 4.367 4.470 0.000 0.000 0.229 171 S C 1.965 176.506 174.600 -0.098 0.000 1.021 171 S CA 1.009 59.147 58.200 -0.103 0.000 0.974 171 S CB 0.003 63.132 63.200 -0.118 0.000 0.800 171 S HN 0.577 nan 8.310 nan 0.000 0.484 172 A N 0.206 122.975 122.820 -0.084 0.000 1.855 172 A HA -0.102 4.218 4.320 0.000 0.000 0.215 172 A C 1.949 179.444 177.584 -0.147 0.000 1.191 172 A CA 1.678 53.706 52.037 -0.016 0.000 0.613 172 A CB -1.102 17.995 19.000 0.161 0.000 0.829 172 A HN 0.702 nan 8.150 nan 0.000 0.442 173 Y N 0.244 120.276 120.300 -0.447 0.000 2.224 173 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 173 Y C 2.278 177.969 175.900 -0.348 0.000 1.146 173 Y CA 2.212 59.865 58.100 -0.745 0.000 1.182 173 Y CB -0.404 37.752 38.460 -0.506 0.000 0.983 173 Y HN 0.372 nan 8.280 nan 0.000 0.524 174 Q N 0.043 119.652 119.800 -0.318 0.000 2.437 174 Q HA 0.108 4.448 4.340 0.000 0.000 0.210 174 Q C 1.512 177.361 176.000 -0.252 0.000 0.972 174 Q CA 1.349 56.961 55.803 -0.318 0.000 0.903 174 Q CB -0.089 28.564 28.738 -0.142 0.000 0.967 174 Q HN 0.732 nan 8.270 nan 0.000 0.486 175 G N -0.800 107.875 108.800 -0.209 0.000 2.192 175 G HA2 -0.210 3.751 3.960 0.000 0.000 0.193 175 G HA3 -0.210 3.751 3.960 0.000 0.000 0.193 175 G C 0.185 175.036 174.900 -0.082 0.000 0.999 175 G CA 0.163 45.182 45.100 -0.136 0.000 0.659 175 G HN 0.392 nan 8.290 nan 0.000 0.503 176 T N 0.624 115.124 114.554 -0.090 0.000 3.154 176 T HA 0.660 5.010 4.350 0.000 0.000 0.381 176 T C -2.357 172.286 174.700 -0.095 0.000 1.368 176 T CA -1.578 60.476 62.100 -0.076 0.000 1.155 176 T CB 2.576 71.407 68.868 -0.062 0.000 1.120 176 T HN 0.225 nan 8.240 nan 0.000 0.570 177 P HA 0.349 nan 4.420 nan 0.000 0.278 177 P C -0.251 177.011 177.300 -0.064 0.000 1.238 177 P CA -0.757 62.243 63.100 -0.167 0.000 0.794 177 P CB 0.988 32.292 31.700 -0.660 0.000 0.955 178 L N 5.291 126.557 121.223 0.072 0.000 2.416 178 L HA 0.221 4.561 4.340 0.000 0.000 0.272 178 L C -1.699 175.392 176.870 0.368 0.000 1.161 178 L CA -1.297 53.620 54.840 0.127 0.000 0.845 178 L CB -0.497 41.539 42.059 -0.039 0.000 1.119 178 L HN 0.324 nan 8.230 nan 0.000 0.464 179 P HA 0.049 nan 4.420 nan 0.000 0.262 179 P C -1.171 176.335 177.300 0.344 0.000 1.182 179 P CA -0.121 63.109 63.100 0.217 0.000 0.761 179 P CB 0.554 32.337 31.700 0.138 0.000 0.795 180 A N 3.561 126.455 122.820 0.122 0.000 2.324 180 A HA 0.384 4.704 4.320 0.000 0.000 0.330 180 A C 1.055 178.647 177.584 0.013 0.000 1.165 180 A CA -0.672 51.276 52.037 -0.148 0.000 0.813 180 A CB 0.452 19.038 19.000 -0.690 0.000 1.197 180 A HN 0.564 nan 8.150 nan 0.000 0.484 181 N N 1.804 120.550 118.700 0.077 0.000 2.415 181 N HA 0.012 4.752 4.740 0.000 0.000 0.176 181 N C 0.795 176.356 175.510 0.085 0.000 1.042 181 N CA 1.160 54.270 53.050 0.101 0.000 0.902 181 N CB -0.263 38.312 38.487 0.146 0.000 0.986 181 N HN 0.594 nan 8.380 nan 0.000 0.447 182 I N -0.972 119.643 120.570 0.075 0.000 2.726 182 I HA 0.146 4.316 4.170 0.000 0.000 0.243 182 I C -0.273 175.898 176.117 0.091 0.000 1.082 182 I CA 0.210 61.572 61.300 0.102 0.000 1.447 182 I CB 0.099 38.186 38.000 0.145 0.000 1.250 182 I HN -0.011 nan 8.210 nan 0.000 0.453 183 L N 1.502 122.760 121.223 0.057 0.000 2.349 183 L HA 0.465 4.805 4.340 0.000 0.000 0.278 183 L C -1.080 175.810 176.870 0.034 0.000 0.996 183 L CA -0.190 54.701 54.840 0.086 0.000 0.825 183 L CB 1.047 43.200 42.059 0.156 0.000 1.243 183 L HN 0.056 nan 8.230 nan 0.000 0.412 184 D N 2.043 122.488 120.400 0.076 0.000 2.502 184 D HA 0.085 4.725 4.640 0.000 0.000 0.249 184 D C 0.353 176.697 176.300 0.074 0.000 1.092 184 D CA -0.395 53.671 54.000 0.109 0.000 0.839 184 D CB 1.573 42.455 40.800 0.137 0.000 1.264 184 D HN 0.568 nan 8.370 nan 0.000 0.511 185 W N 3.004 124.054 121.300 -0.415 0.000 2.402 185 W HA -0.106 4.554 4.660 0.000 0.000 0.286 185 W C 1.018 177.476 176.519 -0.103 0.000 1.221 185 W CA 0.571 57.688 57.345 -0.380 0.000 1.257 185 W CB 0.530 29.527 29.460 -0.771 0.000 1.120 185 W HN 0.561 nan 8.180 nan 0.000 0.551 186 Q N -0.254 119.644 119.800 0.164 0.000 2.482 186 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 186 Q C 0.216 176.240 176.000 0.039 0.000 0.961 186 Q CA 0.591 56.459 55.803 0.108 0.000 0.945 186 Q CB 0.287 29.148 28.738 0.205 0.000 1.012 186 Q HN 0.078 nan 8.270 nan 0.000 0.515 187 A N 0.802 123.641 122.820 0.031 0.000 3.044 187 A HA 0.379 4.700 4.320 0.000 0.000 0.289 187 A C -1.569 176.059 177.584 0.074 0.000 1.236 187 A CA -0.587 51.477 52.037 0.044 0.000 0.871 187 A CB 0.186 19.181 19.000 -0.007 0.000 1.424 187 A HN 0.177 nan 8.150 nan 0.000 0.564 188 L N 1.332 122.597 121.223 0.070 0.000 2.307 188 L HA 0.586 4.926 4.340 0.000 0.000 0.284 188 L C -0.795 176.215 176.870 0.232 0.000 1.023 188 L CA -0.308 54.616 54.840 0.139 0.000 0.810 188 L CB 1.313 43.395 42.059 0.038 0.000 1.231 188 L HN 0.502 nan 8.230 nan 0.000 0.423 189 N N 4.590 123.420 118.700 0.215 0.000 2.462 189 N HA 0.301 5.041 4.740 0.000 0.000 0.242 189 N C -1.338 174.270 175.510 0.164 0.000 1.010 189 N CA -0.067 53.053 53.050 0.116 0.000 0.939 189 N CB 0.708 39.255 38.487 0.101 0.000 1.127 189 N HN 0.511 nan 8.380 nan 0.000 0.509 190 Y N -1.057 119.270 120.300 0.045 0.000 2.602 190 Y HA 0.677 5.227 4.550 0.000 0.000 0.342 190 Y C -0.520 175.381 175.900 0.002 0.000 1.029 190 Y CA -1.254 56.875 58.100 0.048 0.000 1.080 190 Y CB 1.476 40.023 38.460 0.144 0.000 1.284 190 Y HN 0.157 nan 8.280 nan 0.000 0.485 191 E N 2.307 122.573 120.200 0.110 0.000 2.279 191 E HA 0.404 4.754 4.350 0.000 0.000 0.252 191 E C -1.461 175.147 176.600 0.013 0.000 0.894 191 E CA -0.487 55.918 56.400 0.008 0.000 0.785 191 E CB 1.893 31.582 29.700 -0.019 0.000 1.237 191 E HN 0.634 nan 8.360 nan 0.000 0.418 192 I N 3.559 124.153 120.570 0.040 0.000 2.371 192 I HA 0.202 4.372 4.170 0.000 0.000 0.290 192 I C 0.077 176.125 176.117 -0.115 0.000 1.028 192 I CA 0.035 61.309 61.300 -0.044 0.000 1.345 192 I CB 0.424 38.451 38.000 0.045 0.000 1.407 192 I HN 0.242 nan 8.210 nan 0.000 0.501 193 R N 5.073 125.419 120.500 -0.257 0.000 2.409 193 R HA 0.626 4.966 4.340 0.000 0.000 0.313 193 R C 0.265 176.473 176.300 -0.152 0.000 0.953 193 R CA -0.276 55.678 56.100 -0.244 0.000 0.849 193 R CB 1.779 31.829 30.300 -0.417 0.000 1.171 193 R HN 0.920 nan 8.270 nan 0.000 0.458 194 G N 2.379 111.168 108.800 -0.017 0.000 2.709 194 G HA2 -0.317 3.643 3.960 0.000 0.000 0.228 194 G HA3 -0.317 3.643 3.960 0.000 0.000 0.228 194 G C -1.547 173.440 174.900 0.146 0.000 1.215 194 G CA -0.236 44.906 45.100 0.069 0.000 1.003 194 G HN 0.492 nan 8.290 nan 0.000 0.584 195 Y N 1.430 121.730 120.300 0.000 0.000 2.842 195 Y HA 0.656 5.206 4.550 0.000 0.000 0.334 195 Y C -0.072 175.816 175.900 -0.021 0.000 1.019 195 Y CA -0.965 57.133 58.100 -0.004 0.000 1.258 195 Y CB 1.040 39.507 38.460 0.011 0.000 1.106 195 Y HN 1.208 nan 8.280 nan 0.000 0.545 196 V N 6.915 126.758 119.914 -0.118 0.000 2.668 196 V HA 0.630 4.750 4.120 0.000 0.000 0.304 196 V C -1.770 174.202 176.094 -0.203 0.000 1.071 196 V CA -0.639 61.455 62.300 -0.344 0.000 0.894 196 V CB 1.520 33.034 31.823 -0.515 0.000 1.008 196 V HN 0.411 nan 8.190 nan 0.000 0.425 197 I N 6.631 127.063 120.570 -0.229 0.000 2.525 197 I HA 0.509 4.680 4.170 0.000 0.000 0.301 197 I C 0.188 176.277 176.117 -0.046 0.000 0.992 197 I CA -0.816 60.434 61.300 -0.083 0.000 1.162 197 I CB 1.902 39.859 38.000 -0.072 0.000 1.332 197 I HN 0.560 nan 8.210 nan 0.000 0.458 198 I N 5.334 125.894 120.570 -0.016 0.000 2.325 198 I HA 0.282 4.452 4.170 0.000 0.000 0.291 198 I C 0.293 176.389 176.117 -0.035 0.000 1.019 198 I CA -0.490 60.775 61.300 -0.059 0.000 1.302 198 I CB 0.600 38.531 38.000 -0.114 0.000 1.401 198 I HN 0.352 nan 8.210 nan 0.000 0.485 199 K N 7.299 127.688 120.400 -0.019 0.000 2.385 199 K HA 0.518 4.838 4.320 0.000 0.000 0.248 199 K C -2.648 173.956 176.600 0.007 0.000 0.955 199 K CA -1.801 54.492 56.287 0.010 0.000 0.816 199 K CB 2.541 35.069 32.500 0.047 0.000 1.250 199 K HN 0.213 nan 8.250 nan 0.000 0.434 200 P HA 0.013 nan 4.420 nan 0.000 0.267 200 P C -0.219 177.064 177.300 -0.028 0.000 1.205 200 P CA -0.509 62.582 63.100 -0.016 0.000 0.765 200 P CB 0.408 32.101 31.700 -0.012 0.000 0.828 201 L N 5.663 126.826 121.223 -0.100 0.000 2.500 201 L HA 0.014 4.354 4.340 0.000 0.000 0.272 201 L C 0.944 177.644 176.870 -0.283 0.000 1.149 201 L CA 0.526 55.193 54.840 -0.289 0.000 0.897 201 L CB 0.115 41.934 42.059 -0.401 0.000 1.178 201 L HN 0.300 nan 8.230 nan 0.000 0.473 202 V N 2.806 122.569 119.914 -0.250 0.000 3.645 202 V HA 0.130 4.250 4.120 0.000 0.000 0.275 202 V C 0.958 177.056 176.094 0.007 0.000 1.356 202 V CA 0.138 62.404 62.300 -0.057 0.000 1.051 202 V CB -0.346 31.531 31.823 0.089 0.000 0.828 202 V HN 0.920 nan 8.190 nan 0.000 0.441 203 W N 0.722 122.047 121.300 0.042 0.000 3.400 203 W HA 0.681 5.341 4.660 0.000 0.000 0.347 203 W C -0.187 176.295 176.519 -0.062 0.000 1.218 203 W CA -0.411 56.919 57.345 -0.026 0.000 1.837 203 W CB -0.810 28.593 29.460 -0.096 0.000 1.067 203 W HN 0.108 nan 8.180 nan 0.000 0.701 204 V N 0.000 119.852 119.914 -0.104 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 204 V CB 0.000 31.696 31.823 -0.212 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556