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 1zxz_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLPEIVASGD PVLHEKAREV DPGEIGSERI QKIIDDMIKV MRLAPGVGLA DATA SEQUENCE APQIGVPLRI IVLEDTKEYI SYAPKEEILA QERRHFDLMV MVNPVLKERS DATA SEQUENCE NKKALFFEGC LSVDGFRAAV ERYLEVVVTG YDRQGKRIEV NASGWQARIL DATA SEQUENCE QHECDHLDGN LYVDKMVPRT FRTVDNLDLP LAEGCPKLGS H 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.007 0.000 2.045 2 D CA 0.000 54.004 54.000 0.006 0.000 0.868 2 D CB 0.000 40.803 40.800 0.006 0.000 0.688 3 L N 1.430 122.658 121.223 0.008 0.000 2.493 3 L HA 0.513 4.854 4.340 0.002 0.000 0.265 3 L C -2.085 174.790 176.870 0.009 0.000 0.954 3 L CA -1.325 53.521 54.840 0.009 0.000 0.844 3 L CB 2.355 44.420 42.059 0.011 0.000 1.302 3 L HN 0.337 nan 8.230 nan 0.000 0.405 4 P HA 0.196 nan 4.420 nan 0.000 0.272 4 P C -1.029 176.276 177.300 0.008 0.000 1.230 4 P CA -0.365 62.739 63.100 0.007 0.000 0.788 4 P CB 0.966 32.669 31.700 0.004 0.000 0.949 5 E N 0.264 120.470 120.200 0.009 0.000 2.250 5 E HA 0.334 4.685 4.350 0.002 0.000 0.265 5 E C -0.208 176.398 176.600 0.010 0.000 1.033 5 E CA -0.937 55.471 56.400 0.012 0.000 0.888 5 E CB 0.848 30.557 29.700 0.015 0.000 1.151 5 E HN 0.312 nan 8.360 nan 0.000 0.412 6 I N 1.419 121.997 120.570 0.013 0.000 2.441 6 I HA -0.009 4.163 4.170 0.002 0.000 0.287 6 I C 0.204 176.331 176.117 0.016 0.000 1.049 6 I CA -0.289 61.017 61.300 0.010 0.000 1.381 6 I CB 0.613 38.624 38.000 0.018 0.000 1.409 6 I HN 0.172 nan 8.210 nan 0.000 0.523 7 V N 3.907 123.825 119.914 0.006 0.000 2.530 7 V HA 0.785 4.906 4.120 0.002 0.000 0.282 7 V C 0.473 176.588 176.094 0.035 0.000 1.048 7 V CA -0.708 61.602 62.300 0.017 0.000 0.997 7 V CB 0.613 32.438 31.823 0.003 0.000 0.987 7 V HN 0.858 nan 8.190 nan 0.000 0.477 8 A N 3.994 126.847 122.820 0.055 0.000 2.302 8 A HA 0.604 4.925 4.320 0.002 0.000 0.285 8 A C 0.707 178.349 177.584 0.095 0.000 1.105 8 A CA -0.240 51.845 52.037 0.080 0.000 0.816 8 A CB 0.496 19.545 19.000 0.083 0.000 1.067 8 A HN 1.179 nan 8.150 nan 0.000 0.489 9 S N -0.169 115.604 115.700 0.121 0.000 2.642 9 S HA 0.359 4.830 4.470 0.002 0.000 0.308 9 S C 1.385 176.097 174.600 0.187 0.000 1.255 9 S CA 1.526 59.831 58.200 0.175 0.000 1.057 9 S CB 0.087 63.384 63.200 0.161 0.000 0.785 9 S HN 2.102 nan 8.310 nan 0.000 0.500 10 G N 3.546 112.550 108.800 0.338 0.000 3.031 10 G HA2 -0.168 3.793 3.960 0.002 0.000 0.198 10 G HA3 -0.168 3.793 3.960 0.002 0.000 0.198 10 G C -0.130 174.893 174.900 0.206 0.000 1.242 10 G CA -0.078 45.127 45.100 0.176 0.000 0.878 10 G HN 0.701 nan 8.290 nan 0.000 0.493 11 D N 2.792 123.300 120.400 0.181 0.000 2.472 11 D HA 0.238 4.879 4.640 0.002 0.000 0.248 11 D C -0.594 175.820 176.300 0.190 0.000 1.174 11 D CA -0.789 53.286 54.000 0.126 0.000 0.883 11 D CB 1.448 42.289 40.800 0.069 0.000 1.149 11 D HN 0.095 nan 8.370 nan 0.000 0.488 12 P HA -0.210 nan 4.420 nan 0.000 0.216 12 P C 1.610 178.987 177.300 0.128 0.000 1.154 12 P CA 0.527 63.731 63.100 0.173 0.000 0.865 12 P CB 0.214 31.964 31.700 0.083 0.000 0.789 13 V N -0.666 119.284 119.914 0.059 0.000 2.453 13 V HA -0.248 3.873 4.120 0.002 0.000 0.252 13 V C 2.047 178.125 176.094 -0.027 0.000 1.068 13 V CA 1.688 63.998 62.300 0.017 0.000 1.070 13 V CB -1.036 30.789 31.823 0.003 0.000 0.664 13 V HN 0.067 nan 8.190 nan 0.000 0.461 14 L N -0.580 120.586 121.223 -0.095 0.000 2.201 14 L HA -0.096 4.246 4.340 0.002 0.000 0.212 14 L C 1.604 178.226 176.870 -0.413 0.000 1.105 14 L CA 1.520 56.185 54.840 -0.291 0.000 0.775 14 L CB -0.367 41.406 42.059 -0.477 0.000 0.913 14 L HN 0.559 nan 8.230 nan 0.000 0.440 15 H N -1.491 117.598 119.070 0.032 0.000 2.486 15 H HA 0.314 4.872 4.556 0.002 0.000 0.284 15 H C -0.574 174.760 175.328 0.010 0.000 1.103 15 H CA -0.263 55.796 56.048 0.018 0.000 1.089 15 H CB 0.197 29.961 29.762 0.004 0.000 1.603 15 H HN 0.224 nan 8.280 nan 0.000 0.557 16 E N 1.110 121.355 120.200 0.075 0.000 2.248 16 E HA 0.192 4.543 4.350 0.002 0.000 0.267 16 E C -0.606 176.011 176.600 0.028 0.000 0.877 16 E CA -1.077 55.354 56.400 0.052 0.000 0.759 16 E CB 2.419 32.147 29.700 0.047 0.000 1.182 16 E HN 0.130 nan 8.360 nan 0.000 0.418 17 K N 1.722 122.136 120.400 0.023 0.000 2.491 17 K HA 0.065 4.387 4.320 0.002 0.000 0.279 17 K C -0.628 175.980 176.600 0.014 0.000 1.026 17 K CA 0.046 56.342 56.287 0.016 0.000 1.070 17 K CB 0.339 32.846 32.500 0.012 0.000 0.887 17 K HN 0.557 nan 8.250 nan 0.000 0.481 18 A N 5.162 127.990 122.820 0.013 0.000 2.328 18 A HA 0.257 4.578 4.320 0.002 0.000 0.284 18 A C -0.404 177.187 177.584 0.012 0.000 1.160 18 A CA -0.705 51.339 52.037 0.012 0.000 0.818 18 A CB 0.313 19.320 19.000 0.012 0.000 1.087 18 A HN 0.937 nan 8.150 nan 0.000 0.504 19 R N 2.614 123.120 120.500 0.009 0.000 2.641 19 R HA 0.323 4.665 4.340 0.002 0.000 0.269 19 R C -0.514 175.793 176.300 0.010 0.000 1.074 19 R CA -0.423 55.682 56.100 0.009 0.000 1.133 19 R CB 0.624 30.928 30.300 0.005 0.000 1.029 19 R HN 0.692 nan 8.270 nan 0.000 0.488 20 E N 0.769 120.977 120.200 0.012 0.000 2.408 20 E HA 0.063 4.414 4.350 0.002 0.000 0.259 20 E C -0.390 176.211 176.600 0.001 0.000 1.110 20 E CA -0.322 56.088 56.400 0.016 0.000 0.929 20 E CB 1.286 31.000 29.700 0.023 0.000 0.971 20 E HN 0.432 nan 8.360 nan 0.000 0.438 21 V N 1.253 121.162 119.914 -0.008 0.000 2.427 21 V HA 0.122 4.243 4.120 0.002 0.000 0.286 21 V C -0.518 175.537 176.094 -0.065 0.000 1.034 21 V CA -0.780 61.502 62.300 -0.031 0.000 0.893 21 V CB 1.513 33.317 31.823 -0.032 0.000 0.982 21 V HN 0.651 nan 8.190 nan 0.000 0.452 22 D N 8.327 128.689 120.400 -0.063 0.000 2.426 22 D HA 0.224 4.866 4.640 0.002 0.000 0.261 22 D C -2.352 173.862 176.300 -0.143 0.000 1.245 22 D CA -0.714 53.237 54.000 -0.082 0.000 0.917 22 D CB 0.829 41.595 40.800 -0.056 0.000 1.123 22 D HN 0.509 nan 8.370 nan 0.000 0.508 23 P HA 0.164 nan 4.420 nan 0.000 0.268 23 P C 0.905 178.083 177.300 -0.203 0.000 1.208 23 P CA 0.420 63.294 63.100 -0.377 0.000 0.777 23 P CB 0.868 32.235 31.700 -0.554 0.000 0.875 24 G N 1.146 109.842 108.800 -0.174 0.000 2.234 24 G HA2 -0.215 3.746 3.960 0.002 0.000 0.235 24 G HA3 -0.215 3.746 3.960 0.002 0.000 0.235 24 G C 0.899 175.755 174.900 -0.073 0.000 0.997 24 G CA -0.088 44.955 45.100 -0.095 0.000 0.623 24 G HN 0.517 nan 8.290 nan 0.000 0.514 25 E N -0.297 119.851 120.200 -0.087 0.000 2.465 25 E HA 0.339 4.691 4.350 0.002 0.000 0.209 25 E C 2.515 179.079 176.600 -0.060 0.000 0.951 25 E CA 0.007 56.370 56.400 -0.060 0.000 0.997 25 E CB 0.172 29.839 29.700 -0.054 0.000 1.025 25 E HN 0.577 nan 8.360 nan 0.000 0.500 26 I N 0.748 121.266 120.570 -0.087 0.000 2.264 26 I HA -0.196 3.975 4.170 0.002 0.000 0.248 26 I C 2.153 178.248 176.117 -0.038 0.000 1.111 26 I CA 1.556 62.814 61.300 -0.069 0.000 1.382 26 I CB -0.216 37.724 38.000 -0.101 0.000 1.060 26 I HN 0.081 nan 8.210 nan 0.000 0.418 27 G N -0.235 108.543 108.800 -0.038 0.000 2.679 27 G HA2 -0.134 3.828 3.960 0.002 0.000 0.212 27 G HA3 -0.134 3.828 3.960 0.002 0.000 0.212 27 G C 0.861 175.751 174.900 -0.016 0.000 1.137 27 G CA 0.142 45.230 45.100 -0.020 0.000 0.787 27 G HN 0.346 nan 8.290 nan 0.000 0.534 28 S N -0.012 115.675 115.700 -0.021 0.000 2.558 28 S HA -0.049 4.423 4.470 0.002 0.000 0.287 28 S C 1.599 176.193 174.600 -0.010 0.000 1.321 28 S CA 0.516 58.706 58.200 -0.016 0.000 1.048 28 S CB 0.924 64.112 63.200 -0.019 0.000 0.844 28 S HN 0.571 nan 8.310 nan 0.000 0.512 29 E N 3.585 123.780 120.200 -0.007 0.000 2.150 29 E HA -0.188 4.163 4.350 0.002 0.000 0.193 29 E C 2.322 178.920 176.600 -0.004 0.000 0.985 29 E CA 1.236 57.634 56.400 -0.004 0.000 0.814 29 E CB -0.326 29.372 29.700 -0.003 0.000 0.752 29 E HN 0.744 nan 8.360 nan 0.000 0.466 30 R N 1.287 121.784 120.500 -0.006 0.000 2.070 30 R HA -0.070 4.271 4.340 0.002 0.000 0.232 30 R C 2.325 178.622 176.300 -0.005 0.000 1.138 30 R CA 1.692 57.789 56.100 -0.005 0.000 0.936 30 R CB -1.551 28.744 30.300 -0.007 0.000 0.839 30 R HN 0.306 nan 8.270 nan 0.000 0.429 31 I N 0.465 121.030 120.570 -0.008 0.000 2.394 31 I HA -0.257 3.914 4.170 0.002 0.000 0.251 31 I C 2.605 178.721 176.117 -0.002 0.000 1.136 31 I CA 0.903 62.199 61.300 -0.007 0.000 1.425 31 I CB -0.060 37.931 38.000 -0.014 0.000 1.079 31 I HN 0.367 nan 8.210 nan 0.000 0.425 32 Q N 0.582 120.381 119.800 -0.002 0.000 2.170 32 Q HA -0.246 4.095 4.340 0.002 0.000 0.203 32 Q C 2.078 178.081 176.000 0.005 0.000 0.976 32 Q CA 1.350 57.155 55.803 0.003 0.000 0.858 32 Q CB -0.374 28.365 28.738 0.002 0.000 0.907 32 Q HN 0.481 nan 8.270 nan 0.000 0.433 33 K N 0.581 120.983 120.400 0.003 0.000 2.057 33 K HA -0.075 4.246 4.320 0.002 0.000 0.206 33 K C 2.051 178.654 176.600 0.005 0.000 1.050 33 K CA 0.763 57.053 56.287 0.004 0.000 0.935 33 K CB -0.096 32.405 32.500 0.002 0.000 0.715 33 K HN 0.163 nan 8.250 nan 0.000 0.439 34 I N 1.176 121.749 120.570 0.004 0.000 2.286 34 I HA -0.279 3.892 4.170 0.002 0.000 0.248 34 I C 2.258 178.380 176.117 0.008 0.000 1.115 34 I CA 1.108 62.411 61.300 0.005 0.000 1.392 34 I CB -0.178 37.823 38.000 0.002 0.000 1.065 34 I HN 0.171 nan 8.210 nan 0.000 0.418 35 I N 0.323 120.900 120.570 0.011 0.000 2.353 35 I HA -0.258 3.913 4.170 0.002 0.000 0.248 35 I C 2.001 178.128 176.117 0.018 0.000 1.119 35 I CA 1.191 62.501 61.300 0.017 0.000 1.417 35 I CB -0.410 37.603 38.000 0.021 0.000 1.078 35 I HN 0.200 nan 8.210 nan 0.000 0.421 36 D N 0.790 121.199 120.400 0.014 0.000 2.178 36 D HA -0.156 4.485 4.640 0.002 0.000 0.202 36 D C 1.642 177.950 176.300 0.014 0.000 0.974 36 D CA 1.151 55.160 54.000 0.014 0.000 0.841 36 D CB -0.117 40.689 40.800 0.011 0.000 0.953 36 D HN 0.284 nan 8.370 nan 0.000 0.478 37 D N -0.122 120.285 120.400 0.012 0.000 2.123 37 D HA -0.043 4.598 4.640 0.002 0.000 0.200 37 D C 2.226 178.534 176.300 0.013 0.000 0.976 37 D CA 0.559 54.566 54.000 0.011 0.000 0.831 37 D CB -0.130 40.675 40.800 0.008 0.000 0.974 37 D HN 0.191 nan 8.370 nan 0.000 0.469 38 M N -0.107 119.501 119.600 0.014 0.000 2.108 38 M HA -0.125 4.357 4.480 0.002 0.000 0.261 38 M C 2.157 178.472 176.300 0.025 0.000 1.066 38 M CA 1.128 56.438 55.300 0.016 0.000 1.107 38 M CB -0.210 32.401 32.600 0.018 0.000 1.356 38 M HN 0.037 nan 8.290 nan 0.000 0.406 39 I N -0.037 120.549 120.570 0.027 0.000 2.252 39 I HA -0.289 3.883 4.170 0.002 0.000 0.245 39 I C 2.303 178.439 176.117 0.032 0.000 1.102 39 I CA 1.347 62.666 61.300 0.031 0.000 1.385 39 I CB -0.368 37.647 38.000 0.026 0.000 1.064 39 I HN 0.260 nan 8.210 nan 0.000 0.414 40 K N 0.411 120.826 120.400 0.025 0.000 2.057 40 K HA -0.124 4.197 4.320 0.002 0.000 0.207 40 K C 2.043 178.661 176.600 0.030 0.000 1.049 40 K CA 1.356 57.658 56.287 0.025 0.000 0.931 40 K CB -0.216 32.295 32.500 0.019 0.000 0.714 40 K HN 0.160 nan 8.250 nan 0.000 0.440 41 V N 1.793 121.723 119.914 0.025 0.000 2.307 41 V HA -0.260 3.862 4.120 0.002 0.000 0.245 41 V C 2.381 178.494 176.094 0.031 0.000 1.045 41 V CA 1.724 64.039 62.300 0.024 0.000 1.024 41 V CB -0.479 31.354 31.823 0.016 0.000 0.651 41 V HN 0.387 nan 8.190 nan 0.000 0.449 42 M N 0.109 119.731 119.600 0.036 0.000 2.082 42 M HA -0.274 4.207 4.480 0.002 0.000 0.258 42 M C 2.471 178.812 176.300 0.069 0.000 1.069 42 M CA 2.074 57.401 55.300 0.046 0.000 1.102 42 M CB -0.162 32.471 32.600 0.055 0.000 1.336 42 M HN 0.187 nan 8.290 nan 0.000 0.404 43 R N -0.256 120.296 120.500 0.086 0.000 2.090 43 R HA -0.075 4.266 4.340 0.002 0.000 0.228 43 R C 2.109 178.470 176.300 0.102 0.000 1.110 43 R CA 1.073 57.249 56.100 0.127 0.000 0.973 43 R CB -0.536 29.821 30.300 0.094 0.000 0.869 43 R HN 0.318 nan 8.270 nan 0.000 0.440 44 L N 1.166 122.427 121.223 0.063 0.000 1.933 44 L HA -0.117 4.224 4.340 0.002 0.000 0.220 44 L C 0.559 177.456 176.870 0.046 0.000 1.078 44 L CA 1.929 56.798 54.840 0.048 0.000 0.773 44 L CB -0.723 41.356 42.059 0.033 0.000 0.890 44 L HN 0.110 nan 8.230 nan 0.000 0.434 45 A N 1.564 124.403 122.820 0.032 0.000 2.539 45 A HA 0.357 4.678 4.320 0.002 0.000 0.306 45 A C -2.221 175.368 177.584 0.009 0.000 1.392 45 A CA -1.420 50.629 52.037 0.019 0.000 1.060 45 A CB -1.122 17.886 19.000 0.014 0.000 1.134 45 A HN 0.359 nan 8.150 nan 0.000 0.542 46 P HA 0.079 nan 4.420 nan 0.000 0.259 46 P C 0.324 177.507 177.300 -0.195 0.000 1.155 46 P CA 1.017 64.087 63.100 -0.049 0.000 0.759 46 P CB 0.596 32.297 31.700 0.001 0.000 0.753 47 G N 1.060 109.706 108.800 -0.257 0.000 2.660 47 G HA2 0.448 4.409 3.960 0.002 0.000 0.290 47 G HA3 0.448 4.409 3.960 0.002 0.000 0.290 47 G C 0.258 175.052 174.900 -0.177 0.000 1.432 47 G CA -0.463 44.510 45.100 -0.212 0.000 0.807 47 G HN 0.324 nan 8.290 nan 0.000 0.485 48 V N -2.651 117.218 119.914 -0.075 0.000 3.645 48 V HA 0.685 4.806 4.120 0.002 0.000 0.275 48 V C 0.750 176.909 176.094 0.108 0.000 1.356 48 V CA 0.850 63.190 62.300 0.067 0.000 1.051 48 V CB 0.288 32.194 31.823 0.140 0.000 0.828 48 V HN 1.421 nan 8.190 nan 0.000 0.441 49 G N 0.156 108.995 108.800 0.065 0.000 2.696 49 G HA2 0.661 4.623 3.960 0.002 0.000 0.295 49 G HA3 0.661 4.623 3.960 0.002 0.000 0.295 49 G C -2.123 172.828 174.900 0.085 0.000 1.398 49 G CA -0.500 44.659 45.100 0.098 0.000 0.920 49 G HN 0.176 nan 8.290 nan 0.000 0.492 50 L N 0.554 121.831 121.223 0.089 0.000 2.549 50 L HA 0.747 5.088 4.340 0.002 0.000 0.259 50 L C -0.741 176.144 176.870 0.026 0.000 0.934 50 L CA -0.601 54.264 54.840 0.041 0.000 0.865 50 L CB 1.733 43.807 42.059 0.026 0.000 1.352 50 L HN 0.948 nan 8.230 nan 0.000 0.410 51 A N 2.545 125.333 122.820 -0.053 0.000 2.340 51 A HA 0.755 5.077 4.320 0.002 0.000 0.331 51 A C 0.883 178.422 177.584 -0.075 0.000 1.140 51 A CA 0.228 52.236 52.037 -0.049 0.000 0.801 51 A CB 1.639 20.605 19.000 -0.056 0.000 1.234 51 A HN 1.059 nan 8.150 nan 0.000 0.469 52 A N 2.676 125.478 122.820 -0.031 0.000 1.896 52 A HA -0.116 4.205 4.320 0.002 0.000 0.220 52 A C -0.296 177.259 177.584 -0.048 0.000 1.206 52 A CA 2.551 54.571 52.037 -0.027 0.000 0.647 52 A CB -1.905 17.090 19.000 -0.008 0.000 0.828 52 A HN 0.609 nan 8.150 nan 0.000 0.455 53 P HA -0.203 nan 4.420 nan 0.000 0.217 53 P C 1.173 178.418 177.300 -0.092 0.000 1.148 53 P CA 1.583 64.644 63.100 -0.065 0.000 0.834 53 P CB -0.195 31.468 31.700 -0.062 0.000 0.783 54 Q N -0.918 118.794 119.800 -0.147 0.000 2.561 54 Q HA -0.064 4.277 4.340 0.002 0.000 0.217 54 Q C 1.374 177.334 176.000 -0.065 0.000 0.980 54 Q CA 0.773 56.492 55.803 -0.140 0.000 0.927 54 Q CB -0.413 28.201 28.738 -0.207 0.000 0.980 54 Q HN 0.468 nan 8.270 nan 0.000 0.525 55 I N -6.447 114.095 120.570 -0.046 0.000 4.102 55 I HA 0.456 4.628 4.170 0.002 0.000 0.325 55 I C 0.787 176.895 176.117 -0.015 0.000 1.471 55 I CA 0.021 61.308 61.300 -0.022 0.000 1.133 55 I CB 0.833 38.824 38.000 -0.015 0.000 1.184 55 I HN 0.004 nan 8.210 nan 0.000 0.451 56 G N 1.668 110.455 108.800 -0.021 0.000 2.141 56 G HA2 -0.195 3.766 3.960 0.002 0.000 0.242 56 G HA3 -0.195 3.766 3.960 0.002 0.000 0.242 56 G C 0.001 174.896 174.900 -0.009 0.000 0.982 56 G CA 0.036 45.129 45.100 -0.011 0.000 0.662 56 G HN 0.270 nan 8.290 nan 0.000 0.527 57 V N 2.514 122.420 119.914 -0.014 0.000 2.304 57 V HA 0.357 4.478 4.120 0.002 0.000 0.269 57 V C -0.911 175.178 176.094 -0.009 0.000 1.036 57 V CA -0.934 61.361 62.300 -0.009 0.000 0.840 57 V CB 1.475 33.294 31.823 -0.008 0.000 1.036 57 V HN 0.201 nan 8.190 nan 0.000 0.466 58 P HA 0.075 nan 4.420 nan 0.000 0.286 58 P C -0.311 176.990 177.300 0.002 0.000 1.577 58 P CA 0.385 63.484 63.100 -0.001 0.000 0.805 58 P CB 0.012 31.713 31.700 0.002 0.000 1.706 59 L N -0.216 121.008 121.223 0.001 0.000 2.319 59 L HA 0.464 4.805 4.340 0.002 0.000 0.267 59 L C 1.131 178.008 176.870 0.012 0.000 1.011 59 L CA -1.245 53.598 54.840 0.005 0.000 0.818 59 L CB 1.929 43.989 42.059 0.003 0.000 1.316 59 L HN -0.242 nan 8.230 nan 0.000 0.432 60 R N 2.832 123.343 120.500 0.018 0.000 2.893 60 R HA 0.442 4.783 4.340 0.002 0.000 0.243 60 R C -1.022 175.300 176.300 0.037 0.000 1.481 60 R CA 0.156 56.273 56.100 0.029 0.000 1.250 60 R CB -0.529 29.792 30.300 0.035 0.000 1.213 60 R HN 0.442 nan 8.270 nan 0.000 0.609 61 I N 3.678 124.268 120.570 0.033 0.000 2.656 61 I HA 0.463 4.635 4.170 0.002 0.000 0.292 61 I C -0.187 175.955 176.117 0.040 0.000 1.144 61 I CA -1.122 60.201 61.300 0.039 0.000 1.038 61 I CB 2.230 40.248 38.000 0.029 0.000 1.244 61 I HN 0.330 nan 8.210 nan 0.000 0.420 62 I N 4.106 124.708 120.570 0.053 0.000 2.769 62 I HA 0.864 5.036 4.170 0.002 0.000 0.298 62 I C -1.093 175.067 176.117 0.072 0.000 1.128 62 I CA -0.991 60.346 61.300 0.063 0.000 1.031 62 I CB 2.330 40.375 38.000 0.076 0.000 1.235 62 I HN 0.344 nan 8.210 nan 0.000 0.423 63 V N 3.315 123.277 119.914 0.079 0.000 2.789 63 V HA 0.902 5.023 4.120 0.002 0.000 0.311 63 V C -1.143 175.020 176.094 0.116 0.000 1.073 63 V CA -0.561 61.792 62.300 0.088 0.000 0.921 63 V CB 1.649 33.511 31.823 0.065 0.000 1.009 63 V HN 0.941 nan 8.190 nan 0.000 0.426 64 L N 0.992 122.304 121.223 0.149 0.000 2.622 64 L HA 0.990 5.331 4.340 0.002 0.000 0.258 64 L C -0.849 176.079 176.870 0.098 0.000 0.996 64 L CA -1.218 53.741 54.840 0.197 0.000 0.858 64 L CB 1.279 43.538 42.059 0.334 0.000 1.449 64 L HN 1.184 nan 8.230 nan 0.000 0.411 65 E N -0.804 119.319 120.200 -0.128 0.000 2.431 65 E HA 0.565 4.916 4.350 0.002 0.000 0.287 65 E C -2.091 174.184 176.600 -0.541 0.000 1.032 65 E CA -0.712 55.276 56.400 -0.688 0.000 0.839 65 E CB 2.190 31.712 29.700 -0.295 0.000 1.218 65 E HN 0.593 nan 8.360 nan 0.000 0.424 66 D N 1.849 121.721 120.400 -0.880 0.000 2.492 66 D HA 0.384 5.026 4.640 0.002 0.000 0.248 66 D C -1.187 175.041 176.300 -0.119 0.000 1.101 66 D CA -0.241 53.681 54.000 -0.130 0.000 0.840 66 D CB 2.286 43.209 40.800 0.206 0.000 1.209 66 D HN 0.423 nan 8.370 nan 0.000 0.524 67 T N 2.633 117.108 114.554 -0.131 0.000 2.902 67 T HA 0.203 4.555 4.350 0.002 0.000 0.283 67 T C 1.390 175.975 174.700 -0.192 0.000 1.009 67 T CA -0.493 61.420 62.100 -0.312 0.000 1.051 67 T CB 1.697 70.082 68.868 -0.804 0.000 0.999 67 T HN 0.228 nan 8.240 nan 0.000 0.474 68 K N 0.842 121.112 120.400 -0.218 0.000 2.362 68 K HA -0.036 4.286 4.320 0.002 0.000 0.200 68 K C 2.022 178.491 176.600 -0.218 0.000 1.046 68 K CA 0.846 57.020 56.287 -0.187 0.000 0.952 68 K CB 0.184 32.543 32.500 -0.235 0.000 0.753 68 K HN 0.594 nan 8.250 nan 0.000 0.466 69 E N -0.620 119.414 120.200 -0.276 0.000 2.112 69 E HA -0.114 4.237 4.350 0.002 0.000 0.190 69 E C 1.310 177.595 176.600 -0.525 0.000 0.979 69 E CA 0.775 56.998 56.400 -0.294 0.000 0.814 69 E CB 0.053 29.616 29.700 -0.228 0.000 0.762 69 E HN 0.444 nan 8.360 nan 0.000 0.460 70 Y N 0.057 120.081 120.300 -0.461 0.000 2.242 70 Y HA -0.118 4.433 4.550 0.002 0.000 0.291 70 Y C 2.190 177.767 175.900 -0.539 0.000 1.137 70 Y CA 0.279 58.063 58.100 -0.527 0.000 1.181 70 Y CB 0.186 38.529 38.460 -0.196 0.000 0.989 70 Y HN 0.102 nan 8.280 nan 0.000 0.527 71 I N -0.460 119.993 120.570 -0.194 0.000 2.617 71 I HA -0.239 3.932 4.170 0.002 0.000 0.256 71 I C 2.584 178.567 176.117 -0.224 0.000 1.167 71 I CA 0.976 62.171 61.300 -0.174 0.000 1.469 71 I CB -0.387 37.557 38.000 -0.093 0.000 1.098 71 I HN 0.205 nan 8.210 nan 0.000 0.436 72 S N 2.188 117.704 115.700 -0.308 0.000 2.359 72 S HA -0.246 4.225 4.470 0.002 0.000 0.223 72 S C 1.465 176.005 174.600 -0.101 0.000 1.039 72 S CA 1.247 59.324 58.200 -0.206 0.000 1.042 72 S CB -0.991 62.099 63.200 -0.182 0.000 0.915 72 S HN 0.520 nan 8.310 nan 0.000 0.439 73 Y N 2.553 122.851 120.300 -0.003 0.000 3.007 73 Y HA 0.739 5.290 4.550 0.002 0.000 0.390 73 Y C 0.407 176.284 175.900 -0.039 0.000 1.065 73 Y CA -0.832 57.257 58.100 -0.017 0.000 1.845 73 Y CB -1.349 37.106 38.460 -0.009 0.000 1.828 73 Y HN 0.513 nan 8.280 nan 0.000 0.458 74 A N 0.109 122.938 122.820 0.015 0.000 2.517 74 A HA 0.676 4.998 4.320 0.002 0.000 0.297 74 A C -3.073 174.479 177.584 -0.054 0.000 1.050 74 A CA -1.964 50.050 52.037 -0.038 0.000 0.694 74 A CB 1.227 20.162 19.000 -0.109 0.000 1.277 74 A HN 0.074 nan 8.150 nan 0.000 0.400 75 P HA 0.086 nan 4.420 nan 0.000 0.266 75 P C 0.658 177.920 177.300 -0.065 0.000 1.195 75 P CA -0.043 63.030 63.100 -0.046 0.000 0.768 75 P CB 0.707 32.384 31.700 -0.039 0.000 0.838 76 K N 2.107 122.477 120.400 -0.050 0.000 2.148 76 K HA -0.171 4.151 4.320 0.002 0.000 0.204 76 K C 1.058 177.627 176.600 -0.052 0.000 1.050 76 K CA 1.468 57.723 56.287 -0.054 0.000 0.942 76 K CB -0.285 32.193 32.500 -0.036 0.000 0.724 76 K HN 0.210 nan 8.250 nan 0.000 0.446 77 E N 1.166 121.343 120.200 -0.037 0.000 2.267 77 E HA -0.176 4.175 4.350 0.002 0.000 0.197 77 E C 1.851 178.432 176.600 -0.032 0.000 0.998 77 E CA 1.307 57.693 56.400 -0.023 0.000 0.830 77 E CB 0.078 29.772 29.700 -0.010 0.000 0.751 77 E HN 0.557 nan 8.360 nan 0.000 0.491 78 E N 0.023 120.182 120.200 -0.069 0.000 2.057 78 E HA -0.039 4.313 4.350 0.002 0.000 0.190 78 E C 1.922 178.393 176.600 -0.214 0.000 0.969 78 E CA 0.281 56.611 56.400 -0.117 0.000 0.812 78 E CB 0.017 29.636 29.700 -0.135 0.000 0.777 78 E HN 0.188 nan 8.360 nan 0.000 0.455 79 I N 1.385 121.831 120.570 -0.207 0.000 2.423 79 I HA -0.255 3.916 4.170 0.002 0.000 0.254 79 I C 2.384 178.401 176.117 -0.168 0.000 1.151 79 I CA 0.475 61.632 61.300 -0.237 0.000 1.421 79 I CB -0.065 37.835 38.000 -0.167 0.000 1.079 79 I HN 0.251 nan 8.210 nan 0.000 0.431 80 L N 0.803 121.966 121.223 -0.100 0.000 1.993 80 L HA -0.049 4.292 4.340 0.002 0.000 0.206 80 L C 2.622 179.474 176.870 -0.029 0.000 1.074 80 L CA 2.076 56.888 54.840 -0.046 0.000 0.746 80 L CB -0.814 41.235 42.059 -0.017 0.000 0.896 80 L HN 0.145 nan 8.230 nan 0.000 0.435 81 A N -1.034 121.782 122.820 -0.006 0.000 1.997 81 A HA -0.303 4.018 4.320 0.002 0.000 0.221 81 A C 2.131 179.771 177.584 0.094 0.000 1.172 81 A CA 2.183 54.281 52.037 0.102 0.000 0.645 81 A CB -0.715 18.394 19.000 0.183 0.000 0.813 81 A HN 0.734 nan 8.150 nan 0.000 0.454 82 Q N -0.817 118.817 119.800 -0.276 0.000 2.403 82 Q HA 0.061 4.402 4.340 0.002 0.000 0.203 82 Q C -0.669 175.269 176.000 -0.103 0.000 0.932 82 Q CA 0.176 55.643 55.803 -0.561 0.000 0.945 82 Q CB 0.106 28.161 28.738 -1.137 0.000 1.045 82 Q HN 0.701 nan 8.270 nan 0.000 0.511 83 E N 0.832 121.016 120.200 -0.026 0.000 2.228 83 E HA -0.261 4.091 4.350 0.002 0.000 0.213 83 E C -0.265 176.373 176.600 0.062 0.000 1.282 83 E CA 0.314 56.740 56.400 0.043 0.000 0.707 83 E CB -1.196 28.566 29.700 0.103 0.000 1.150 83 E HN 0.304 nan 8.360 nan 0.000 0.362 84 R N 1.491 121.971 120.500 -0.033 0.000 2.198 84 R HA 0.331 4.672 4.340 0.002 0.000 0.339 84 R C -0.164 176.157 176.300 0.035 0.000 1.020 84 R CA -0.243 55.853 56.100 -0.006 0.000 0.864 84 R CB 0.630 30.735 30.300 -0.325 0.000 1.105 84 R HN 0.083 nan 8.270 nan 0.000 0.463 85 R N 2.171 122.742 120.500 0.117 0.000 2.803 85 R HA 0.274 4.615 4.340 0.002 0.000 0.276 85 R C -0.375 176.045 176.300 0.199 0.000 0.978 85 R CA -1.008 55.158 56.100 0.110 0.000 0.939 85 R CB 1.450 31.773 30.300 0.037 0.000 1.179 85 R HN 0.657 nan 8.270 nan 0.000 0.472 86 H N 1.095 120.249 119.070 0.140 0.000 2.607 86 H HA 0.350 4.907 4.556 0.002 0.000 0.367 86 H C -0.679 174.802 175.328 0.255 0.000 1.181 86 H CA -0.226 55.900 56.048 0.130 0.000 1.402 86 H CB 0.783 30.544 29.762 -0.001 0.000 1.474 86 H HN 0.532 nan 8.280 nan 0.000 0.596 87 F N -0.979 118.970 119.950 -0.001 0.000 2.650 87 F HA 0.295 4.823 4.527 0.002 0.000 0.310 87 F C -1.290 174.542 175.800 0.053 0.000 1.112 87 F CA -1.351 56.619 58.000 -0.051 0.000 0.986 87 F CB 0.731 39.703 39.000 -0.047 0.000 1.285 87 F HN 0.313 nan 8.300 nan 0.000 0.440 88 D N 2.340 122.799 120.400 0.098 0.000 2.406 88 D HA 0.094 4.736 4.640 0.002 0.000 0.234 88 D C 0.009 176.290 176.300 -0.031 0.000 1.196 88 D CA 0.170 54.182 54.000 0.021 0.000 0.881 88 D CB 0.715 41.563 40.800 0.079 0.000 1.205 88 D HN 0.805 nan 8.370 nan 0.000 0.453 89 L N 1.468 122.659 121.223 -0.053 0.000 2.540 89 L HA 0.088 4.429 4.340 0.002 0.000 0.276 89 L C -0.168 176.746 176.870 0.074 0.000 1.212 89 L CA 0.719 55.545 54.840 -0.023 0.000 0.893 89 L CB 0.033 42.084 42.059 -0.013 0.000 1.138 89 L HN 0.384 nan 8.230 nan 0.000 0.491 90 M N 5.440 125.121 119.600 0.134 0.000 2.326 90 M HA 0.596 5.077 4.480 0.002 0.000 0.306 90 M C -1.815 174.559 176.300 0.123 0.000 1.054 90 M CA -0.643 54.754 55.300 0.160 0.000 0.922 90 M CB 1.758 34.515 32.600 0.262 0.000 1.632 90 M HN 0.375 nan 8.290 nan 0.000 0.436 91 V N 5.971 125.940 119.914 0.093 0.000 2.540 91 V HA 0.617 4.738 4.120 0.002 0.000 0.302 91 V C -0.600 175.542 176.094 0.079 0.000 1.035 91 V CA -0.505 61.843 62.300 0.080 0.000 0.873 91 V CB 2.110 33.971 31.823 0.064 0.000 0.992 91 V HN 0.930 nan 8.190 nan 0.000 0.428 92 M N 5.324 124.971 119.600 0.078 0.000 2.213 92 M HA 0.525 5.006 4.480 0.002 0.000 0.286 92 M C -0.994 175.358 176.300 0.087 0.000 1.008 92 M CA -0.698 54.649 55.300 0.079 0.000 0.937 92 M CB 2.220 34.855 32.600 0.059 0.000 1.600 92 M HN 0.561 nan 8.290 nan 0.000 0.450 93 V N 1.242 121.231 119.914 0.125 0.000 2.547 93 V HA 0.607 4.729 4.120 0.002 0.000 0.299 93 V C 0.265 176.470 176.094 0.184 0.000 1.040 93 V CA -0.695 61.680 62.300 0.125 0.000 0.913 93 V CB 1.582 33.466 31.823 0.101 0.000 0.992 93 V HN 1.000 nan 8.190 nan 0.000 0.449 94 N N 1.037 119.815 118.700 0.130 0.000 2.725 94 N HA -0.113 4.628 4.740 0.002 0.000 0.251 94 N C -2.219 173.352 175.510 0.101 0.000 1.031 94 N CA 1.203 54.335 53.050 0.136 0.000 0.720 94 N CB -1.515 37.112 38.487 0.234 0.000 0.930 94 N HN 0.865 nan 8.380 nan 0.000 0.543 95 P HA 0.240 nan 4.420 nan 0.000 0.275 95 P C -0.317 176.983 177.300 0.001 0.000 1.228 95 P CA -0.206 62.906 63.100 0.020 0.000 0.786 95 P CB 1.353 33.066 31.700 0.021 0.000 0.927 96 V N 4.262 124.162 119.914 -0.024 0.000 2.462 96 V HA 0.264 4.385 4.120 0.002 0.000 0.288 96 V C 0.232 176.297 176.094 -0.049 0.000 1.020 96 V CA -0.637 61.643 62.300 -0.033 0.000 0.857 96 V CB 1.499 33.302 31.823 -0.033 0.000 1.013 96 V HN 0.504 nan 8.190 nan 0.000 0.431 97 L N 4.887 126.076 121.223 -0.057 0.000 2.343 97 L HA 0.950 5.291 4.340 0.002 0.000 0.275 97 L C -0.046 176.766 176.870 -0.096 0.000 1.056 97 L CA 0.041 54.835 54.840 -0.077 0.000 0.804 97 L CB 1.246 43.252 42.059 -0.088 0.000 1.203 97 L HN 0.711 nan 8.230 nan 0.000 0.440 98 K N 4.292 124.631 120.400 -0.102 0.000 2.569 98 K HA 0.354 4.675 4.320 0.002 0.000 0.259 98 K C -0.903 175.641 176.600 -0.094 0.000 0.932 98 K CA -0.534 55.688 56.287 -0.109 0.000 0.833 98 K CB 1.103 33.563 32.500 -0.065 0.000 1.340 98 K HN 0.751 nan 8.250 nan 0.000 0.429 99 E N 1.874 122.005 120.200 -0.116 0.000 2.415 99 E HA 0.125 4.476 4.350 0.002 0.000 0.262 99 E C -0.202 176.437 176.600 0.065 0.000 1.038 99 E CA -0.151 56.261 56.400 0.019 0.000 0.921 99 E CB 1.035 30.897 29.700 0.270 0.000 0.950 99 E HN 0.638 nan 8.360 nan 0.000 0.438 100 R N 0.638 121.187 120.500 0.081 0.000 2.290 100 R HA 0.082 4.423 4.340 0.002 0.000 0.197 100 R C 0.440 176.777 176.300 0.063 0.000 0.913 100 R CA 0.633 56.764 56.100 0.052 0.000 1.040 100 R CB 0.247 30.565 30.300 0.030 0.000 0.992 100 R HN 0.777 nan 8.270 nan 0.000 0.500 101 S N -2.764 112.997 115.700 0.100 0.000 2.703 101 S HA 0.198 4.669 4.470 0.002 0.000 0.273 101 S C -0.158 174.473 174.600 0.053 0.000 1.178 101 S CA -0.281 57.957 58.200 0.063 0.000 0.838 101 S CB 0.736 63.955 63.200 0.032 0.000 1.178 101 S HN 0.096 nan 8.310 nan 0.000 0.494 102 N N -0.861 117.822 118.700 -0.028 0.000 2.280 102 N HA 0.450 5.191 4.740 0.002 0.000 0.192 102 N C 0.484 175.879 175.510 -0.192 0.000 1.109 102 N CA 0.420 53.389 53.050 -0.136 0.000 0.855 102 N CB -0.360 38.069 38.487 -0.096 0.000 0.974 102 N HN 1.182 nan 8.380 nan 0.000 0.482 103 K N 1.268 121.606 120.400 -0.103 0.000 2.379 103 K HA 0.420 4.741 4.320 0.002 0.000 0.284 103 K C 0.108 176.655 176.600 -0.089 0.000 1.044 103 K CA -0.112 56.138 56.287 -0.061 0.000 0.974 103 K CB -0.301 32.198 32.500 -0.002 0.000 0.962 103 K HN 0.695 nan 8.250 nan 0.000 0.474 104 K N -0.331 120.041 120.400 -0.046 0.000 2.331 104 K HA 0.877 5.198 4.320 0.002 0.000 0.238 104 K C -0.796 175.805 176.600 0.002 0.000 1.058 104 K CA -0.860 55.395 56.287 -0.053 0.000 0.871 104 K CB 2.446 34.879 32.500 -0.112 0.000 1.292 104 K HN 0.795 nan 8.250 nan 0.000 0.470 105 A N 0.883 123.700 122.820 -0.006 0.000 2.574 105 A HA 0.588 4.909 4.320 0.002 0.000 0.297 105 A C -1.837 175.683 177.584 -0.107 0.000 1.062 105 A CA -0.662 51.350 52.037 -0.042 0.000 0.686 105 A CB 1.173 20.268 19.000 0.157 0.000 1.285 105 A HN 0.551 nan 8.150 nan 0.000 0.403 106 L N 1.626 122.639 121.223 -0.351 0.000 2.325 106 L HA 0.816 5.157 4.340 0.002 0.000 0.281 106 L C -1.586 174.928 176.870 -0.593 0.000 1.004 106 L CA -0.354 54.276 54.840 -0.351 0.000 0.823 106 L CB 1.078 42.930 42.059 -0.344 0.000 1.236 106 L HN 0.817 nan 8.230 nan 0.000 0.415 107 F N 1.699 121.650 119.950 0.002 0.000 2.741 107 F HA 0.372 4.900 4.527 0.002 0.000 0.313 107 F C -0.622 175.188 175.800 0.017 0.000 1.153 107 F CA -0.632 57.433 58.000 0.107 0.000 0.931 107 F CB 1.687 40.917 39.000 0.383 0.000 1.335 107 F HN 0.088 nan 8.300 nan 0.000 0.460 108 F N 1.689 121.878 119.950 0.399 0.000 2.427 108 F HA 0.347 4.875 4.527 0.002 0.000 0.352 108 F C 0.269 176.185 175.800 0.193 0.000 1.100 108 F CA 0.074 58.210 58.000 0.227 0.000 1.191 108 F CB 0.719 39.813 39.000 0.156 0.000 1.128 108 F HN 0.248 nan 8.300 nan 0.000 0.533 109 E N 0.979 121.283 120.200 0.173 0.000 2.263 109 E HA 0.720 5.072 4.350 0.002 0.000 0.264 109 E C -0.364 176.025 176.600 -0.353 0.000 0.923 109 E CA -0.951 55.396 56.400 -0.088 0.000 0.802 109 E CB 2.374 31.944 29.700 -0.216 0.000 1.228 109 E HN 0.766 nan 8.360 nan 0.000 0.417 110 G N -0.131 108.438 108.800 -0.385 0.000 2.694 110 G HA2 0.532 4.494 3.960 0.002 0.000 0.290 110 G HA3 0.532 4.494 3.960 0.002 0.000 0.290 110 G C -1.645 173.118 174.900 -0.228 0.000 1.386 110 G CA -0.406 44.501 45.100 -0.323 0.000 0.872 110 G HN 0.567 nan 8.290 nan 0.000 0.475 111 C N 1.423 120.785 119.300 0.103 0.000 2.686 111 C HA 0.539 5.000 4.460 0.002 0.000 0.318 111 C C 1.182 176.317 174.990 0.242 0.000 1.160 111 C CA -0.684 58.499 59.018 0.275 0.000 1.396 111 C CB 0.327 28.435 27.740 0.614 0.000 1.924 111 C HN 0.668 nan 8.230 nan 0.000 0.471 112 L N 3.744 125.071 121.223 0.173 0.000 2.450 112 L HA 0.025 4.366 4.340 0.002 0.000 0.224 112 L C 2.321 179.278 176.870 0.146 0.000 1.149 112 L CA 1.374 56.289 54.840 0.125 0.000 0.816 112 L CB -0.301 41.801 42.059 0.072 0.000 0.932 112 L HN 0.773 nan 8.230 nan 0.000 0.449 113 S N -1.533 114.286 115.700 0.197 0.000 2.593 113 S HA 0.173 4.645 4.470 0.002 0.000 0.217 113 S C 0.573 175.295 174.600 0.204 0.000 0.966 113 S CA 0.108 58.411 58.200 0.172 0.000 0.914 113 S CB 0.275 63.578 63.200 0.172 0.000 0.776 113 S HN 0.097 nan 8.310 nan 0.000 0.523 114 V N 3.469 123.542 119.914 0.265 0.000 2.564 114 V HA 0.196 4.317 4.120 0.002 0.000 0.259 114 V C -0.726 175.576 176.094 0.347 0.000 0.936 114 V CA -1.065 61.413 62.300 0.297 0.000 0.867 114 V CB 0.893 32.925 31.823 0.347 0.000 1.076 114 V HN 0.362 nan 8.190 nan 0.000 0.476 115 D N 1.673 122.243 120.400 0.284 0.000 2.348 115 D HA 0.518 5.159 4.640 0.002 0.000 0.249 115 D C 1.084 177.559 176.300 0.292 0.000 1.110 115 D CA 0.349 54.494 54.000 0.242 0.000 0.967 115 D CB 2.134 43.016 40.800 0.138 0.000 1.139 115 D HN 0.697 nan 8.370 nan 0.000 0.466 116 G N -0.459 108.385 108.800 0.074 0.000 2.176 116 G HA2 -0.201 3.760 3.960 0.002 0.000 0.253 116 G HA3 -0.201 3.760 3.960 0.002 0.000 0.253 116 G C -0.173 174.327 174.900 -0.666 0.000 0.979 116 G CA 0.316 45.263 45.100 -0.255 0.000 0.641 116 G HN 0.492 nan 8.290 nan 0.000 0.530 117 F N -0.635 119.314 119.950 -0.002 0.000 2.650 117 F HA 0.932 5.460 4.527 0.001 0.000 0.320 117 F C 0.467 176.261 175.800 -0.010 0.000 1.091 117 F CA -1.240 56.696 58.000 -0.107 0.000 0.962 117 F CB 1.549 40.415 39.000 -0.224 0.000 1.363 117 F HN -0.018 nan 8.300 nan 0.000 0.482 118 R N 0.761 121.337 120.500 0.128 0.000 2.766 118 R HA 0.917 5.258 4.340 0.002 0.000 0.270 118 R C -1.733 174.793 176.300 0.377 0.000 1.035 118 R CA -1.460 54.783 56.100 0.239 0.000 0.911 118 R CB 1.840 32.230 30.300 0.150 0.000 1.243 118 R HN 0.862 nan 8.270 nan 0.000 0.460 119 A N 0.001 123.164 122.820 0.572 0.000 2.594 119 A HA 0.670 4.991 4.320 0.002 0.000 0.296 119 A C -1.466 176.190 177.584 0.120 0.000 1.056 119 A CA -0.244 52.102 52.037 0.515 0.000 0.693 119 A CB 1.498 20.867 19.000 0.614 0.000 1.278 119 A HN 0.747 nan 8.150 nan 0.000 0.408 120 A N 0.549 123.105 122.820 -0.440 0.000 2.401 120 A HA 0.663 4.984 4.320 0.002 0.000 0.259 120 A C 0.332 177.815 177.584 -0.168 0.000 1.103 120 A CA 0.315 51.954 52.037 -0.663 0.000 0.789 120 A CB 0.022 18.480 19.000 -0.903 0.000 1.035 120 A HN 2.349 nan 8.150 nan 0.000 0.491 121 V N 0.384 120.248 119.914 -0.084 0.000 2.925 121 V HA 0.645 4.767 4.120 0.002 0.000 0.311 121 V C -0.510 175.583 176.094 -0.003 0.000 1.104 121 V CA -0.810 61.495 62.300 0.008 0.000 0.954 121 V CB 1.723 33.599 31.823 0.089 0.000 1.022 121 V HN 0.954 nan 8.190 nan 0.000 0.427 122 E N 3.303 123.509 120.200 0.010 0.000 2.259 122 E HA 0.551 4.903 4.350 0.002 0.000 0.281 122 E C -0.876 175.767 176.600 0.072 0.000 1.027 122 E CA -0.738 55.670 56.400 0.013 0.000 0.838 122 E CB 0.845 30.548 29.700 0.005 0.000 1.066 122 E HN 0.662 nan 8.360 nan 0.000 0.401 123 R N 2.665 123.218 120.500 0.090 0.000 2.808 123 R HA 0.291 4.633 4.340 0.002 0.000 0.272 123 R C -1.173 175.262 176.300 0.226 0.000 0.995 123 R CA -0.957 55.242 56.100 0.165 0.000 0.917 123 R CB 0.632 30.978 30.300 0.076 0.000 1.217 123 R HN 0.482 nan 8.270 nan 0.000 0.471 124 Y N 1.316 121.616 120.300 -0.001 0.000 2.359 124 Y HA 0.098 4.649 4.550 0.002 0.000 0.330 124 Y C 1.968 177.876 175.900 0.014 0.000 1.143 124 Y CA -0.118 57.987 58.100 0.008 0.000 1.318 124 Y CB 0.469 38.928 38.460 -0.003 0.000 1.234 124 Y HN 0.485 nan 8.280 nan 0.000 0.522 125 L N 1.736 123.039 121.223 0.132 0.000 2.046 125 L HA -0.126 4.216 4.340 0.002 0.000 0.208 125 L C 0.343 177.267 176.870 0.090 0.000 1.077 125 L CA 1.476 56.380 54.840 0.107 0.000 0.747 125 L CB 0.034 42.144 42.059 0.084 0.000 0.896 125 L HN 0.706 nan 8.230 nan 0.000 0.432 126 E N -1.176 119.081 120.200 0.096 0.000 2.256 126 E HA 0.523 4.874 4.350 0.002 0.000 0.268 126 E C -1.086 175.553 176.600 0.065 0.000 0.877 126 E CA -0.514 55.921 56.400 0.060 0.000 0.757 126 E CB 2.740 32.466 29.700 0.043 0.000 1.183 126 E HN -0.149 nan 8.360 nan 0.000 0.418 127 V N 2.311 122.235 119.914 0.017 0.000 3.160 127 V HA 0.666 4.787 4.120 0.002 0.000 0.310 127 V C -1.511 174.565 176.094 -0.031 0.000 1.181 127 V CA -0.788 61.507 62.300 -0.007 0.000 1.047 127 V CB 2.329 34.128 31.823 -0.041 0.000 1.068 127 V HN 0.602 nan 8.190 nan 0.000 0.441 128 V N 3.575 123.465 119.914 -0.040 0.000 2.769 128 V HA 0.869 4.990 4.120 0.002 0.000 0.312 128 V C -1.423 174.638 176.094 -0.055 0.000 1.061 128 V CA -0.191 62.083 62.300 -0.044 0.000 0.931 128 V CB 2.133 33.935 31.823 -0.035 0.000 1.010 128 V HN 0.852 nan 8.190 nan 0.000 0.433 129 V N 4.886 124.767 119.914 -0.055 0.000 2.567 129 V HA 0.506 4.627 4.120 0.002 0.000 0.298 129 V C -0.020 176.038 176.094 -0.061 0.000 1.047 129 V CA -0.123 62.144 62.300 -0.056 0.000 0.880 129 V CB 1.700 33.492 31.823 -0.051 0.000 1.009 129 V HN 1.073 nan 8.190 nan 0.000 0.429 130 T N 1.161 115.671 114.554 -0.073 0.000 2.934 130 T HA 0.972 5.323 4.350 0.002 0.000 0.283 130 T C 0.271 174.893 174.700 -0.131 0.000 1.005 130 T CA 0.184 62.219 62.100 -0.108 0.000 1.041 130 T CB 2.060 70.859 68.868 -0.115 0.000 1.042 130 T HN 1.654 nan 8.240 nan 0.000 0.505 131 G N 0.422 109.087 108.800 -0.226 0.000 2.344 131 G HA2 0.409 4.370 3.960 0.002 0.000 0.282 131 G HA3 0.409 4.370 3.960 0.002 0.000 0.282 131 G C -2.197 172.468 174.900 -0.392 0.000 1.281 131 G CA -1.034 43.910 45.100 -0.259 0.000 0.877 131 G HN 0.763 nan 8.290 nan 0.000 0.494 132 Y N 0.794 121.099 120.300 0.008 0.000 2.524 132 Y HA 0.579 5.130 4.550 0.002 0.000 0.344 132 Y C 0.327 176.235 175.900 0.014 0.000 1.012 132 Y CA -0.530 57.575 58.100 0.010 0.000 1.068 132 Y CB 1.960 40.425 38.460 0.008 0.000 1.249 132 Y HN 0.827 nan 8.280 nan 0.000 0.468 133 D N -0.417 120.089 120.400 0.176 0.000 2.511 133 D HA 0.263 4.904 4.640 0.002 0.000 0.276 133 D C 1.100 177.457 176.300 0.095 0.000 1.220 133 D CA -0.637 53.428 54.000 0.109 0.000 1.077 133 D CB 0.607 41.453 40.800 0.077 0.000 1.126 133 D HN 0.440 nan 8.370 nan 0.000 0.583 134 R N -1.365 119.175 120.500 0.067 0.000 2.113 134 R HA -0.250 4.092 4.340 0.002 0.000 0.244 134 R C 2.125 178.449 176.300 0.039 0.000 1.142 134 R CA 2.608 58.737 56.100 0.048 0.000 0.953 134 R CB -0.834 29.490 30.300 0.039 0.000 0.860 134 R HN 0.726 nan 8.270 nan 0.000 0.438 135 Q N -0.171 119.655 119.800 0.043 0.000 2.373 135 Q HA 0.162 4.503 4.340 0.002 0.000 0.206 135 Q C 1.057 177.078 176.000 0.035 0.000 0.942 135 Q CA 0.799 56.621 55.803 0.032 0.000 0.953 135 Q CB -0.158 28.599 28.738 0.032 0.000 1.022 135 Q HN 0.654 nan 8.270 nan 0.000 0.502 136 G N -1.979 106.852 108.800 0.051 0.000 2.143 136 G HA2 0.017 3.978 3.960 0.002 0.000 0.248 136 G HA3 0.017 3.978 3.960 0.002 0.000 0.248 136 G C 0.431 175.428 174.900 0.162 0.000 0.991 136 G CA 0.835 45.960 45.100 0.042 0.000 0.689 136 G HN 1.478 nan 8.290 nan 0.000 0.522 137 K N 0.088 120.586 120.400 0.164 0.000 2.297 137 K HA 0.767 5.088 4.320 0.002 0.000 0.286 137 K C 0.575 177.284 176.600 0.182 0.000 1.053 137 K CA -0.099 56.282 56.287 0.156 0.000 0.940 137 K CB 0.483 33.033 32.500 0.084 0.000 1.019 137 K HN 0.630 nan 8.250 nan 0.000 0.475 138 R N 1.958 122.546 120.500 0.147 0.000 2.522 138 R HA 0.330 4.671 4.340 0.002 0.000 0.284 138 R C 0.212 176.462 176.300 -0.083 0.000 1.032 138 R CA 0.040 56.096 56.100 -0.074 0.000 1.049 138 R CB -0.857 29.401 30.300 -0.070 0.000 0.956 138 R HN 0.823 nan 8.270 nan 0.000 0.422 139 I N -1.642 118.839 120.570 -0.149 0.000 3.279 139 I HA 0.633 4.805 4.170 0.002 0.000 0.315 139 I C -1.100 174.956 176.117 -0.102 0.000 1.187 139 I CA -1.076 60.173 61.300 -0.085 0.000 0.953 139 I CB 2.495 40.472 38.000 -0.037 0.000 1.279 139 I HN 0.582 nan 8.210 nan 0.000 0.465 140 E N 1.821 121.982 120.200 -0.064 0.000 2.291 140 E HA 0.595 4.946 4.350 0.002 0.000 0.276 140 E C -2.196 174.378 176.600 -0.044 0.000 0.896 140 E CA -0.611 55.752 56.400 -0.061 0.000 0.774 140 E CB 2.794 32.461 29.700 -0.055 0.000 1.227 140 E HN 0.581 nan 8.360 nan 0.000 0.413 141 V N 4.392 124.278 119.914 -0.046 0.000 2.540 141 V HA 0.463 4.584 4.120 0.002 0.000 0.302 141 V C -0.368 175.695 176.094 -0.052 0.000 1.035 141 V CA -0.944 61.329 62.300 -0.045 0.000 0.873 141 V CB 1.829 33.624 31.823 -0.046 0.000 0.992 141 V HN 0.638 nan 8.190 nan 0.000 0.428 142 N N 2.992 121.662 118.700 -0.050 0.000 2.362 142 N HA 0.837 5.578 4.740 0.002 0.000 0.298 142 N C -0.509 174.961 175.510 -0.067 0.000 1.048 142 N CA -0.248 52.773 53.050 -0.049 0.000 0.858 142 N CB 2.798 41.265 38.487 -0.033 0.000 1.218 142 N HN 0.849 nan 8.380 nan 0.000 0.488 143 A N 0.802 123.579 122.820 -0.072 0.000 2.593 143 A HA 0.813 5.134 4.320 0.002 0.000 0.290 143 A C -0.752 176.798 177.584 -0.057 0.000 1.126 143 A CA -0.535 51.444 52.037 -0.096 0.000 0.695 143 A CB 1.428 20.324 19.000 -0.173 0.000 1.290 143 A HN 0.664 nan 8.150 nan 0.000 0.414 144 S N -1.217 114.454 115.700 -0.050 0.000 2.776 144 S HA 0.875 5.346 4.470 0.002 0.000 0.292 144 S C 0.684 175.295 174.600 0.019 0.000 1.187 144 S CA 0.453 58.652 58.200 -0.001 0.000 0.834 144 S CB 0.586 63.795 63.200 0.016 0.000 1.199 144 S HN 2.828 nan 8.310 nan 0.000 0.514 145 G N 0.938 109.782 108.800 0.073 0.000 2.581 145 G HA2 -0.341 3.620 3.960 0.002 0.000 0.291 145 G HA3 -0.341 3.620 3.960 0.002 0.000 0.291 145 G C 0.730 175.730 174.900 0.167 0.000 1.277 145 G CA 0.542 45.726 45.100 0.140 0.000 0.959 145 G HN 1.014 nan 8.290 nan 0.000 0.554 146 W N 0.960 122.240 121.300 -0.033 0.000 2.335 146 W HA -0.160 4.501 4.660 0.002 0.000 0.311 146 W C 2.848 179.346 176.519 -0.035 0.000 1.213 146 W CA 2.177 59.502 57.345 -0.034 0.000 1.274 146 W CB -0.176 29.261 29.460 -0.038 0.000 1.148 146 W HN 0.772 nan 8.180 nan 0.000 0.498 147 Q N 0.287 120.091 119.800 0.005 0.000 2.181 147 Q HA -0.199 4.142 4.340 0.002 0.000 0.205 147 Q C 2.162 178.005 176.000 -0.263 0.000 0.980 147 Q CA 1.919 57.556 55.803 -0.278 0.000 0.862 147 Q CB -0.314 28.056 28.738 -0.612 0.000 0.905 147 Q HN 0.200 nan 8.270 nan 0.000 0.429 148 A N 0.957 123.679 122.820 -0.164 0.000 1.969 148 A HA -0.175 4.146 4.320 0.002 0.000 0.218 148 A C 2.049 179.550 177.584 -0.138 0.000 1.169 148 A CA 1.301 53.265 52.037 -0.121 0.000 0.635 148 A CB -0.501 18.472 19.000 -0.045 0.000 0.810 148 A HN 0.439 nan 8.150 nan 0.000 0.445 149 R N 0.091 120.458 120.500 -0.221 0.000 2.062 149 R HA -0.044 4.297 4.340 0.002 0.000 0.231 149 R C 1.883 178.020 176.300 -0.271 0.000 1.136 149 R CA 1.729 57.647 56.100 -0.303 0.000 0.948 149 R CB -0.472 29.448 30.300 -0.633 0.000 0.845 149 R HN 0.494 nan 8.270 nan 0.000 0.430 150 I N 1.119 121.492 120.570 -0.327 0.000 2.194 150 I HA -0.334 3.838 4.170 0.002 0.000 0.246 150 I C 2.311 178.410 176.117 -0.030 0.000 1.093 150 I CA 1.360 62.564 61.300 -0.160 0.000 1.355 150 I CB -0.414 37.551 38.000 -0.058 0.000 1.046 150 I HN 0.264 nan 8.210 nan 0.000 0.413 151 L N 0.116 121.298 121.223 -0.069 0.000 2.046 151 L HA -0.252 4.089 4.340 0.002 0.000 0.208 151 L C 2.770 179.625 176.870 -0.025 0.000 1.077 151 L CA 1.541 56.359 54.840 -0.038 0.000 0.747 151 L CB -0.505 41.506 42.059 -0.081 0.000 0.896 151 L HN 0.341 nan 8.230 nan 0.000 0.432 152 Q N -1.243 118.527 119.800 -0.049 0.000 2.016 152 Q HA -0.259 4.082 4.340 0.002 0.000 0.200 152 Q C 2.091 178.074 176.000 -0.029 0.000 0.978 152 Q CA 1.800 57.570 55.803 -0.055 0.000 0.833 152 Q CB -0.348 28.351 28.738 -0.065 0.000 0.895 152 Q HN 0.530 nan 8.270 nan 0.000 0.427 153 H N 0.927 119.940 119.070 -0.095 0.000 2.289 153 H HA -0.172 4.386 4.556 0.002 0.000 0.294 153 H C 1.969 177.275 175.328 -0.037 0.000 1.095 153 H CA 1.944 57.940 56.048 -0.087 0.000 1.256 153 H CB 0.247 29.953 29.762 -0.094 0.000 1.359 153 H HN 0.124 nan 8.280 nan 0.000 0.487 154 E N -0.066 120.266 120.200 0.219 0.000 2.077 154 E HA -0.163 4.188 4.350 0.002 0.000 0.193 154 E C 2.725 179.398 176.600 0.122 0.000 0.989 154 E CA 1.129 57.680 56.400 0.251 0.000 0.800 154 E CB -0.827 28.999 29.700 0.211 0.000 0.746 154 E HN 0.534 nan 8.360 nan 0.000 0.452 155 C N 1.146 120.470 119.300 0.040 0.000 2.429 155 C HA -0.136 4.325 4.460 0.002 0.000 0.277 155 C C 2.291 177.270 174.990 -0.018 0.000 1.262 155 C CA 0.634 59.658 59.018 0.010 0.000 1.733 155 C CB -0.900 26.827 27.740 -0.022 0.000 2.010 155 C HN 0.407 nan 8.230 nan 0.000 0.483 156 D N -0.250 120.100 120.400 -0.084 0.000 2.149 156 D HA -0.157 4.484 4.640 0.002 0.000 0.194 156 D C 1.986 178.220 176.300 -0.111 0.000 1.001 156 D CA 1.281 55.200 54.000 -0.134 0.000 0.849 156 D CB -0.549 40.110 40.800 -0.234 0.000 0.939 156 D HN 0.562 nan 8.370 nan 0.000 0.449 157 H N -0.098 118.903 119.070 -0.115 0.000 2.353 157 H HA -0.069 4.488 4.556 0.002 0.000 0.298 157 H C 2.123 177.416 175.328 -0.058 0.000 1.103 157 H CA 0.775 56.767 56.048 -0.093 0.000 1.293 157 H CB -0.405 29.317 29.762 -0.066 0.000 1.372 157 H HN 0.235 nan 8.280 nan 0.000 0.501 158 L N 0.329 121.607 121.223 0.090 0.000 2.549 158 L HA -0.130 4.211 4.340 0.002 0.000 0.229 158 L C 0.595 177.478 176.870 0.022 0.000 1.158 158 L CA 0.878 55.745 54.840 0.045 0.000 0.842 158 L CB -0.069 42.011 42.059 0.035 0.000 0.952 158 L HN 0.102 nan 8.230 nan 0.000 0.452 159 D N -0.658 119.748 120.400 0.010 0.000 2.469 159 D HA 0.194 4.836 4.640 0.002 0.000 0.215 159 D C 1.169 177.471 176.300 0.004 0.000 1.154 159 D CA 0.547 54.547 54.000 -0.000 0.000 0.832 159 D CB 0.870 41.660 40.800 -0.016 0.000 1.008 159 D HN 0.156 nan 8.370 nan 0.000 0.506 160 G N 1.336 110.142 108.800 0.009 0.000 2.198 160 G HA2 -0.253 3.708 3.960 0.002 0.000 0.257 160 G HA3 -0.253 3.708 3.960 0.002 0.000 0.257 160 G C -0.346 174.557 174.900 0.005 0.000 1.042 160 G CA -0.433 44.675 45.100 0.013 0.000 0.791 160 G HN 0.197 nan 8.290 nan 0.000 0.502 161 N N -0.294 118.377 118.700 -0.050 0.000 2.342 161 N HA 0.726 5.468 4.740 0.002 0.000 0.293 161 N C 0.047 175.443 175.510 -0.189 0.000 1.026 161 N CA -0.415 52.587 53.050 -0.080 0.000 0.857 161 N CB 1.879 40.317 38.487 -0.081 0.000 1.256 161 N HN 0.254 nan 8.380 nan 0.000 0.484 162 L N 1.536 122.681 121.223 -0.129 0.000 2.319 162 L HA 0.381 4.723 4.340 0.002 0.000 0.267 162 L C 1.488 178.315 176.870 -0.072 0.000 1.011 162 L CA -1.009 53.738 54.840 -0.154 0.000 0.818 162 L CB 1.244 43.264 42.059 -0.066 0.000 1.316 162 L HN 0.659 nan 8.230 nan 0.000 0.432 163 Y N 1.158 121.401 120.300 -0.095 0.000 2.165 163 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 163 Y C 1.972 177.902 175.900 0.050 0.000 1.155 163 Y CA 1.523 59.626 58.100 0.005 0.000 1.164 163 Y CB -1.124 37.401 38.460 0.109 0.000 0.978 163 Y HN 0.353 nan 8.280 nan 0.000 0.513 164 V N -1.060 118.509 119.914 -0.576 0.000 2.527 164 V HA -0.281 3.840 4.120 0.002 0.000 0.255 164 V C 1.037 177.031 176.094 -0.166 0.000 1.081 164 V CA 2.303 64.364 62.300 -0.398 0.000 1.092 164 V CB -0.665 30.897 31.823 -0.435 0.000 0.673 164 V HN 0.491 nan 8.190 nan 0.000 0.470 165 D N -0.331 120.001 120.400 -0.113 0.000 2.342 165 D HA 0.186 4.827 4.640 0.002 0.000 0.221 165 D C 1.380 177.662 176.300 -0.031 0.000 1.101 165 D CA 0.366 54.325 54.000 -0.069 0.000 0.837 165 D CB 0.577 41.344 40.800 -0.055 0.000 0.938 165 D HN 0.561 nan 8.370 nan 0.000 0.508 166 K N 0.271 120.670 120.400 -0.002 0.000 2.553 166 K HA 0.167 4.488 4.320 0.002 0.000 0.205 166 K C 0.551 177.188 176.600 0.062 0.000 1.168 166 K CA -0.103 56.202 56.287 0.030 0.000 1.043 166 K CB 0.919 33.443 32.500 0.040 0.000 0.967 166 K HN 0.116 nan 8.250 nan 0.000 0.585 167 M N -0.050 119.594 119.600 0.074 0.000 2.283 167 M HA 0.316 4.797 4.480 0.002 0.000 0.314 167 M C 0.161 176.497 176.300 0.060 0.000 1.153 167 M CA -0.632 54.732 55.300 0.107 0.000 1.084 167 M CB 1.011 33.726 32.600 0.192 0.000 1.468 167 M HN -0.374 nan 8.290 nan 0.000 0.474 168 V N 2.235 122.174 119.914 0.043 0.000 2.521 168 V HA 0.178 4.299 4.120 0.002 0.000 0.286 168 V C -2.015 174.106 176.094 0.045 0.000 1.034 168 V CA -1.129 61.181 62.300 0.017 0.000 1.045 168 V CB -0.020 31.786 31.823 -0.028 0.000 0.974 168 V HN 0.729 nan 8.190 nan 0.000 0.480 169 P HA -0.005 nan 4.420 nan 0.000 0.261 169 P C 0.282 177.624 177.300 0.070 0.000 1.173 169 P CA 0.143 63.268 63.100 0.042 0.000 0.760 169 P CB 0.065 31.779 31.700 0.023 0.000 0.783 170 R N 0.815 121.374 120.500 0.099 0.000 3.251 170 R HA -0.197 4.144 4.340 0.002 0.000 0.249 170 R C -0.184 176.222 176.300 0.177 0.000 0.949 170 R CA 1.326 57.510 56.100 0.139 0.000 0.645 170 R CB -3.233 27.127 30.300 0.099 0.000 1.065 170 R HN 0.581 nan 8.270 nan 0.000 0.452 171 T N -4.169 110.527 114.554 0.236 0.000 3.009 171 T HA 0.136 4.487 4.350 0.002 0.000 0.267 171 T C 0.259 175.218 174.700 0.433 0.000 0.942 171 T CA -0.101 62.167 62.100 0.280 0.000 0.883 171 T CB 0.139 69.066 68.868 0.099 0.000 1.192 171 T HN 0.340 nan 8.240 nan 0.000 0.524 172 F N 5.325 125.419 119.950 0.241 0.000 2.571 172 F HA 0.454 4.982 4.527 0.002 0.000 0.384 172 F C 0.504 176.480 175.800 0.294 0.000 1.058 172 F CA -0.544 57.623 58.000 0.278 0.000 1.200 172 F CB 0.407 39.505 39.000 0.164 0.000 1.077 172 F HN 0.350 nan 8.300 nan 0.000 0.558 173 R N 3.064 123.439 120.500 -0.209 0.000 2.781 173 R HA 0.438 4.779 4.340 0.002 0.000 0.269 173 R C -1.262 174.909 176.300 -0.215 0.000 1.025 173 R CA -1.111 54.912 56.100 -0.128 0.000 0.914 173 R CB 0.924 31.223 30.300 -0.002 0.000 1.236 173 R HN 0.439 nan 8.270 nan 0.000 0.465 174 T N 1.141 115.588 114.554 -0.178 0.000 2.851 174 T HA 0.089 4.441 4.350 0.002 0.000 0.298 174 T C 1.639 176.168 174.700 -0.285 0.000 0.977 174 T CA -0.002 61.875 62.100 -0.371 0.000 1.126 174 T CB 1.100 69.789 68.868 -0.299 0.000 0.916 174 T HN 0.530 nan 8.240 nan 0.000 0.529 175 V N 2.026 121.755 119.914 -0.309 0.000 2.428 175 V HA -0.200 3.921 4.120 0.002 0.000 0.255 175 V C 1.804 177.789 176.094 -0.182 0.000 1.080 175 V CA 1.948 64.124 62.300 -0.207 0.000 1.083 175 V CB -0.545 31.175 31.823 -0.172 0.000 0.665 175 V HN 0.695 nan 8.190 nan 0.000 0.461 176 D N 1.136 121.427 120.400 -0.181 0.000 2.097 176 D HA -0.087 4.554 4.640 0.002 0.000 0.197 176 D C 1.847 178.071 176.300 -0.126 0.000 0.984 176 D CA 1.596 55.514 54.000 -0.136 0.000 0.826 176 D CB -0.531 40.197 40.800 -0.120 0.000 0.973 176 D HN 0.520 nan 8.370 nan 0.000 0.460 177 N N 0.819 119.441 118.700 -0.129 0.000 2.515 177 N HA -0.044 4.698 4.740 0.002 0.000 0.191 177 N C 1.643 177.058 175.510 -0.158 0.000 1.182 177 N CA -0.066 52.919 53.050 -0.108 0.000 0.879 177 N CB 0.151 38.597 38.487 -0.069 0.000 0.984 177 N HN 0.134 nan 8.380 nan 0.000 0.453 178 L N 1.318 122.412 121.223 -0.215 0.000 2.043 178 L HA -0.169 4.173 4.340 0.002 0.000 0.212 178 L C 1.077 177.750 176.870 -0.327 0.000 1.075 178 L CA 1.856 56.486 54.840 -0.349 0.000 0.752 178 L CB -0.283 41.590 42.059 -0.309 0.000 0.891 178 L HN 0.043 nan 8.230 nan 0.000 0.432 179 D N -0.410 119.877 120.400 -0.189 0.000 2.336 179 D HA 0.074 4.715 4.640 0.002 0.000 0.229 179 D C 0.791 177.041 176.300 -0.083 0.000 1.061 179 D CA 0.171 54.095 54.000 -0.126 0.000 0.875 179 D CB 0.061 40.811 40.800 -0.084 0.000 0.904 179 D HN 0.307 nan 8.370 nan 0.000 0.525 180 L N 1.139 122.310 121.223 -0.086 0.000 2.466 180 L HA 0.231 4.572 4.340 0.002 0.000 0.257 180 L C -1.797 175.073 176.870 -0.001 0.000 1.189 180 L CA -1.574 53.245 54.840 -0.035 0.000 0.813 180 L CB -0.079 41.966 42.059 -0.024 0.000 1.118 180 L HN -0.267 nan 8.230 nan 0.000 0.471 181 P HA 0.148 nan 4.420 nan 0.000 0.269 181 P C -0.679 176.671 177.300 0.082 0.000 1.209 181 P CA -0.293 62.837 63.100 0.049 0.000 0.776 181 P CB 0.496 32.218 31.700 0.038 0.000 0.876 182 L N 1.473 122.758 121.223 0.103 0.000 2.417 182 L HA 0.361 4.702 4.340 0.002 0.000 0.268 182 L C 0.903 177.823 176.870 0.083 0.000 1.158 182 L CA -0.302 54.612 54.840 0.124 0.000 0.819 182 L CB 0.311 42.439 42.059 0.115 0.000 1.112 182 L HN 0.417 nan 8.230 nan 0.000 0.458 183 A N 1.933 124.804 122.820 0.084 0.000 2.386 183 A HA 0.481 4.803 4.320 0.002 0.000 0.248 183 A C 0.375 177.987 177.584 0.047 0.000 1.082 183 A CA -0.072 52.002 52.037 0.063 0.000 0.789 183 A CB 0.098 19.139 19.000 0.068 0.000 1.025 183 A HN 0.783 nan 8.150 nan 0.000 0.490 184 E N 0.011 120.233 120.200 0.037 0.000 2.498 184 E HA 0.414 4.765 4.350 0.002 0.000 0.252 184 E C 1.184 177.799 176.600 0.026 0.000 1.025 184 E CA 0.538 56.955 56.400 0.028 0.000 0.938 184 E CB -0.528 29.187 29.700 0.024 0.000 0.947 184 E HN 2.506 nan 8.360 nan 0.000 0.478 185 G N 0.837 109.650 108.800 0.021 0.000 2.255 185 G HA2 -0.199 3.762 3.960 0.002 0.000 0.196 185 G HA3 -0.199 3.762 3.960 0.002 0.000 0.196 185 G C 0.595 175.505 174.900 0.016 0.000 0.998 185 G CA -0.106 45.004 45.100 0.018 0.000 0.656 185 G HN 1.049 nan 8.290 nan 0.000 0.490 186 C N 2.384 121.695 119.300 0.020 0.000 2.539 186 C HA 0.646 5.107 4.460 0.002 0.000 0.392 186 C C -0.473 174.514 174.990 -0.004 0.000 1.269 186 C CA -0.823 58.203 59.018 0.013 0.000 2.250 186 C CB 0.766 28.523 27.740 0.028 0.000 2.584 186 C HN 0.485 nan 8.230 nan 0.000 0.589 187 P HA 0.436 nan 4.420 nan 0.000 0.288 187 P C -0.245 177.018 177.300 -0.062 0.000 1.291 187 P CA -0.146 62.926 63.100 -0.047 0.000 0.766 187 P CB 0.356 32.013 31.700 -0.071 0.000 1.242 188 K N -0.293 120.050 120.400 -0.096 0.000 2.168 188 K HA 0.522 4.843 4.320 0.002 0.000 0.239 188 K C -0.131 176.364 176.600 -0.175 0.000 0.999 188 K CA -0.710 55.518 56.287 -0.098 0.000 0.900 188 K CB 0.021 32.472 32.500 -0.082 0.000 1.111 188 K HN 0.422 nan 8.250 nan 0.000 0.452 189 L N 0.520 121.641 121.223 -0.169 0.000 2.454 189 L HA 0.670 5.011 4.340 0.002 0.000 0.256 189 L C 1.187 177.791 176.870 -0.444 0.000 1.136 189 L CA 0.558 55.205 54.840 -0.322 0.000 0.804 189 L CB 1.355 43.303 42.059 -0.185 0.000 1.181 189 L HN 1.252 nan 8.230 nan 0.000 0.469 190 G N 0.728 108.972 108.800 -0.926 0.000 2.627 190 G HA2 -0.179 3.782 3.960 0.002 0.000 0.214 190 G HA3 -0.179 3.782 3.960 0.002 0.000 0.214 190 G C -0.567 174.081 174.900 -0.420 0.000 1.331 190 G CA -0.398 44.270 45.100 -0.719 0.000 0.891 190 G HN 0.620 nan 8.290 nan 0.000 0.539 191 S N -0.025 115.582 115.700 -0.156 0.000 2.655 191 S HA 0.595 5.066 4.470 0.002 0.000 0.265 191 S C 0.572 175.095 174.600 -0.128 0.000 1.240 191 S CA -0.605 57.542 58.200 -0.087 0.000 0.986 191 S CB 0.786 64.008 63.200 0.038 0.000 0.985 191 S HN 0.655 nan 8.310 nan 0.000 0.562 192 H N 0.000 119.045 119.070 -0.042 0.000 2.539 192 H HA 0.000 4.557 4.556 0.002 0.000 0.296 192 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 192 H CB 0.000 29.735 29.762 -0.046 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496