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 1n8j_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 1 S CB 0.000 63.234 63.200 0.058 0.000 0.593 2 L N 1.661 122.941 121.223 0.095 0.000 2.591 2 L HA 0.390 4.730 4.340 0.000 0.000 0.228 2 L C 0.880 177.814 176.870 0.107 0.000 1.133 2 L CA 0.015 54.904 54.840 0.082 0.000 0.880 2 L CB -0.115 42.006 42.059 0.104 0.000 1.033 2 L HN 0.619 nan 8.230 nan 0.000 0.450 3 I N 1.302 121.944 120.570 0.120 0.000 2.826 3 I HA -0.188 3.982 4.170 0.000 0.000 0.295 3 I C 1.386 177.549 176.117 0.077 0.000 1.213 3 I CA 0.860 62.229 61.300 0.115 0.000 1.436 3 I CB -0.262 37.793 38.000 0.092 0.000 1.348 3 I HN 0.358 nan 8.210 nan 0.000 0.570 4 N N 2.806 121.554 118.700 0.080 0.000 2.800 4 N HA -0.203 4.537 4.740 0.000 0.000 0.250 4 N C -0.410 175.115 175.510 0.024 0.000 1.078 4 N CA 0.827 53.907 53.050 0.050 0.000 0.804 4 N CB -0.678 37.833 38.487 0.040 0.000 1.135 4 N HN 0.896 nan 8.380 nan 0.000 0.565 5 T N -1.943 112.622 114.554 0.018 0.000 2.940 5 T HA 0.473 4.823 4.350 0.000 0.000 0.288 5 T C -0.155 174.521 174.700 -0.041 0.000 1.033 5 T CA -0.832 61.255 62.100 -0.022 0.000 1.033 5 T CB 2.658 71.499 68.868 -0.045 0.000 1.079 5 T HN 0.275 nan 8.240 nan 0.000 0.496 6 K N 1.865 122.226 120.400 -0.066 0.000 2.205 6 K HA 0.452 4.772 4.320 0.000 0.000 0.279 6 K C 0.557 177.072 176.600 -0.142 0.000 1.027 6 K CA -1.035 55.206 56.287 -0.076 0.000 0.932 6 K CB 0.406 32.868 32.500 -0.063 0.000 1.032 6 K HN 0.735 nan 8.250 nan 0.000 0.466 7 I N 0.513 120.995 120.570 -0.147 0.000 2.836 7 I HA 0.107 4.277 4.170 0.000 0.000 0.285 7 I C -0.277 175.720 176.117 -0.201 0.000 1.174 7 I CA -0.326 60.805 61.300 -0.281 0.000 1.405 7 I CB 0.500 38.381 38.000 -0.199 0.000 1.385 7 I HN 0.418 nan 8.210 nan 0.000 0.594 8 K N 3.967 124.208 120.400 -0.265 0.000 2.087 8 K HA 0.467 4.787 4.320 0.000 0.000 0.255 8 K C -2.388 174.209 176.600 -0.006 0.000 0.988 8 K CA -1.565 54.638 56.287 -0.141 0.000 0.915 8 K CB 0.385 32.779 32.500 -0.176 0.000 1.043 8 K HN 0.402 nan 8.250 nan 0.000 0.457 9 P HA -0.014 nan 4.420 nan 0.000 0.267 9 P C -1.041 176.302 177.300 0.072 0.000 1.200 9 P CA 0.235 63.309 63.100 -0.045 0.000 0.772 9 P CB 0.241 31.900 31.700 -0.069 0.000 0.855 10 F N -0.900 119.027 119.950 -0.037 0.000 2.711 10 F HA 0.733 5.260 4.527 0.000 0.000 0.313 10 F C -1.252 174.544 175.800 -0.006 0.000 1.141 10 F CA -1.231 56.759 58.000 -0.016 0.000 0.941 10 F CB 1.895 40.901 39.000 0.010 0.000 1.349 10 F HN 0.073 nan 8.300 nan 0.000 0.464 11 K N 2.207 122.742 120.400 0.225 0.000 2.695 11 K HA 0.493 4.813 4.320 0.000 0.000 0.255 11 K C -2.172 174.535 176.600 0.177 0.000 1.016 11 K CA -0.476 55.869 56.287 0.097 0.000 0.928 11 K CB 1.149 33.654 32.500 0.008 0.000 1.235 11 K HN 0.917 nan 8.250 nan 0.000 0.467 12 N N 1.414 120.242 118.700 0.213 0.000 2.262 12 N HA 0.287 5.027 4.740 0.000 0.000 0.295 12 N C -1.533 173.994 175.510 0.027 0.000 1.161 12 N CA -0.851 52.275 53.050 0.127 0.000 0.767 12 N CB 1.733 40.321 38.487 0.170 0.000 1.499 12 N HN 0.322 nan 8.380 nan 0.000 0.476 13 Q N 0.772 120.508 119.800 -0.105 0.000 2.259 13 Q HA 0.741 5.081 4.340 0.000 0.000 0.249 13 Q C -0.800 175.097 176.000 -0.171 0.000 0.914 13 Q CA -0.425 55.195 55.803 -0.306 0.000 0.904 13 Q CB 1.751 29.975 28.738 -0.856 0.000 1.213 13 Q HN 0.706 nan 8.270 nan 0.000 0.428 14 A N 1.970 124.761 122.820 -0.049 0.000 2.532 14 A HA 0.754 5.074 4.320 0.000 0.000 0.290 14 A C -1.711 176.081 177.584 0.347 0.000 1.143 14 A CA -0.637 51.508 52.037 0.180 0.000 0.728 14 A CB 1.357 20.469 19.000 0.188 0.000 1.317 14 A HN 0.579 nan 8.150 nan 0.000 0.414 15 F N 0.734 120.858 119.950 0.290 0.000 2.458 15 F HA 0.729 5.256 4.527 0.000 0.000 0.336 15 F C -0.137 175.701 175.800 0.063 0.000 1.114 15 F CA -0.356 57.820 58.000 0.293 0.000 0.987 15 F CB 1.384 40.585 39.000 0.336 0.000 1.130 15 F HN 0.544 nan 8.300 nan 0.000 0.458 16 K N 5.269 125.149 120.400 -0.867 0.000 2.588 16 K HA 0.226 4.546 4.320 0.000 0.000 0.250 16 K C -0.885 175.222 176.600 -0.821 0.000 0.972 16 K CA -0.597 55.282 56.287 -0.679 0.000 0.821 16 K CB 0.846 33.186 32.500 -0.267 0.000 1.249 16 K HN 0.790 nan 8.250 nan 0.000 0.442 17 N N 2.947 121.206 118.700 -0.734 0.000 2.689 17 N HA -0.244 4.496 4.740 0.000 0.000 0.263 17 N C 0.539 175.771 175.510 -0.463 0.000 0.987 17 N CA 1.742 54.510 53.050 -0.470 0.000 0.782 17 N CB -0.897 37.441 38.487 -0.247 0.000 0.903 17 N HN 1.131 nan 8.380 nan 0.000 0.547 18 G N -0.779 107.631 108.800 -0.651 0.000 2.225 18 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 18 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 18 G C -0.115 174.563 174.900 -0.371 0.000 0.988 18 G CA 0.891 45.815 45.100 -0.294 0.000 0.625 18 G HN 0.790 nan 8.290 nan 0.000 0.527 19 E N -0.534 119.320 120.200 -0.577 0.000 2.392 19 E HA 0.742 5.092 4.350 0.000 0.000 0.269 19 E C -1.124 175.301 176.600 -0.290 0.000 0.924 19 E CA -1.407 54.764 56.400 -0.382 0.000 0.784 19 E CB 1.292 30.879 29.700 -0.189 0.000 1.292 19 E HN -0.000 nan 8.360 nan 0.000 0.447 20 F N 1.380 121.339 119.950 0.015 0.000 2.404 20 F HA 0.485 5.012 4.527 0.000 0.000 0.345 20 F C 0.403 176.193 175.800 -0.017 0.000 1.110 20 F CA -1.019 57.013 58.000 0.052 0.000 1.130 20 F CB 0.796 39.879 39.000 0.138 0.000 1.129 20 F HN 0.439 nan 8.300 nan 0.000 0.500 21 I N -1.139 119.530 120.570 0.166 0.000 3.174 21 I HA 0.617 4.787 4.170 0.000 0.000 0.313 21 I C -1.139 174.993 176.117 0.025 0.000 1.155 21 I CA -1.148 60.194 61.300 0.070 0.000 0.977 21 I CB 2.443 40.472 38.000 0.048 0.000 1.248 21 I HN 0.493 nan 8.210 nan 0.000 0.453 22 E N 2.247 122.457 120.200 0.017 0.000 2.179 22 E HA 0.648 4.998 4.350 0.000 0.000 0.275 22 E C -1.730 174.891 176.600 0.036 0.000 0.945 22 E CA -0.739 55.662 56.400 0.003 0.000 0.792 22 E CB 2.103 31.795 29.700 -0.013 0.000 1.125 22 E HN 0.555 nan 8.360 nan 0.000 0.397 23 V N 3.595 123.550 119.914 0.067 0.000 2.604 23 V HA 0.502 4.622 4.120 0.000 0.000 0.305 23 V C 0.129 176.226 176.094 0.005 0.000 1.043 23 V CA -0.491 61.864 62.300 0.091 0.000 0.888 23 V CB 1.664 33.600 31.823 0.188 0.000 0.995 23 V HN 0.943 nan 8.190 nan 0.000 0.429 24 T N -0.534 113.876 114.554 -0.240 0.000 2.804 24 T HA 0.396 4.746 4.350 0.000 0.000 0.290 24 T C 0.679 174.769 174.700 -1.016 0.000 1.099 24 T CA -0.233 61.439 62.100 -0.714 0.000 1.011 24 T CB 1.923 70.565 68.868 -0.377 0.000 1.291 24 T HN 0.656 nan 8.240 nan 0.000 0.523 25 E N 0.470 119.957 120.200 -1.189 0.000 2.409 25 E HA -0.086 4.264 4.350 0.000 0.000 0.198 25 E C 1.172 177.637 176.600 -0.224 0.000 1.024 25 E CA 0.850 56.896 56.400 -0.590 0.000 0.861 25 E CB -0.254 29.242 29.700 -0.340 0.000 0.788 25 E HN 0.531 nan 8.360 nan 0.000 0.521 26 K N 1.268 121.532 120.400 -0.226 0.000 2.097 26 K HA -0.060 4.260 4.320 0.000 0.000 0.205 26 K C 1.640 178.215 176.600 -0.042 0.000 1.050 26 K CA 1.366 57.590 56.287 -0.106 0.000 0.938 26 K CB -0.147 32.294 32.500 -0.098 0.000 0.718 26 K HN 0.161 nan 8.250 nan 0.000 0.442 27 D N -0.484 119.894 120.400 -0.037 0.000 2.263 27 D HA -0.112 4.528 4.640 0.000 0.000 0.208 27 D C 1.505 177.887 176.300 0.137 0.000 0.971 27 D CA 1.645 55.682 54.000 0.061 0.000 0.867 27 D CB 0.014 40.873 40.800 0.097 0.000 0.929 27 D HN 0.431 nan 8.370 nan 0.000 0.492 28 T N -2.036 112.596 114.554 0.131 0.000 3.051 28 T HA 0.023 4.373 4.350 0.000 0.000 0.255 28 T C 0.822 175.594 174.700 0.120 0.000 1.085 28 T CA -0.182 62.043 62.100 0.207 0.000 1.109 28 T CB 0.083 69.141 68.868 0.317 0.000 0.921 28 T HN -0.064 nan 8.240 nan 0.000 0.488 29 E N 1.186 121.421 120.200 0.059 0.000 2.480 29 E HA 0.383 4.733 4.350 0.000 0.000 0.258 29 E C 1.193 177.803 176.600 0.017 0.000 0.984 29 E CA 0.774 57.185 56.400 0.019 0.000 0.930 29 E CB 0.012 29.709 29.700 -0.004 0.000 0.936 29 E HN 0.569 nan 8.360 nan 0.000 0.466 30 G N 3.530 112.324 108.800 -0.011 0.000 2.179 30 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 30 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 30 G C 0.115 175.021 174.900 0.009 0.000 0.977 30 G CA 0.004 45.098 45.100 -0.010 0.000 0.641 30 G HN 0.456 nan 8.290 nan 0.000 0.533 31 R N -1.573 118.939 120.500 0.020 0.000 2.837 31 R HA 0.509 4.849 4.340 0.000 0.000 0.271 31 R C -0.867 175.467 176.300 0.057 0.000 0.993 31 R CA -0.920 55.230 56.100 0.083 0.000 0.931 31 R CB 1.110 31.494 30.300 0.139 0.000 1.206 31 R HN 0.104 nan 8.270 nan 0.000 0.474 32 W N 0.728 122.089 121.300 0.102 0.000 2.261 32 W HA 0.271 4.931 4.660 0.000 0.000 0.323 32 W C 0.094 176.698 176.519 0.141 0.000 1.243 32 W CA 0.504 57.921 57.345 0.120 0.000 1.210 32 W CB 1.287 30.800 29.460 0.088 0.000 1.149 32 W HN 0.315 nan 8.180 nan 0.000 0.562 33 S N 1.092 117.032 115.700 0.400 0.000 2.569 33 S HA 0.681 5.151 4.470 0.000 0.000 0.280 33 S C -1.355 173.450 174.600 0.341 0.000 1.111 33 S CA -0.864 57.539 58.200 0.338 0.000 0.887 33 S CB 1.920 65.398 63.200 0.463 0.000 1.095 33 S HN 0.126 nan 8.310 nan 0.000 0.476 34 V N 2.719 122.730 119.914 0.162 0.000 2.443 34 V HA 0.487 4.607 4.120 0.000 0.000 0.293 34 V C -1.535 174.598 176.094 0.065 0.000 1.021 34 V CA -0.490 61.923 62.300 0.187 0.000 0.848 34 V CB 0.979 32.854 31.823 0.087 0.000 0.998 34 V HN 0.825 nan 8.190 nan 0.000 0.424 35 F N 5.159 125.211 119.950 0.170 0.000 2.361 35 F HA 0.491 5.018 4.527 0.000 0.000 0.364 35 F C -0.220 175.590 175.800 0.017 0.000 1.120 35 F CA -0.472 57.505 58.000 -0.037 0.000 1.102 35 F CB 1.190 39.980 39.000 -0.351 0.000 1.183 35 F HN 0.413 nan 8.300 nan 0.000 0.476 36 F N 5.372 125.240 119.950 -0.136 0.000 2.308 36 F HA 0.479 5.006 4.527 0.000 0.000 0.370 36 F C -0.948 174.827 175.800 -0.043 0.000 1.100 36 F CA -1.043 56.933 58.000 -0.041 0.000 1.108 36 F CB 0.085 39.026 39.000 -0.097 0.000 1.293 36 F HN 0.176 nan 8.300 nan 0.000 0.478 37 F N 5.303 125.235 119.950 -0.031 0.000 2.375 37 F HA 0.449 4.976 4.527 0.000 0.000 0.333 37 F C -0.404 175.430 175.800 0.056 0.000 1.104 37 F CA -0.481 57.536 58.000 0.029 0.000 1.149 37 F CB 0.865 39.863 39.000 -0.004 0.000 1.190 37 F HN 0.405 nan 8.300 nan 0.000 0.533 38 Y N 0.683 121.102 120.300 0.199 0.000 2.571 38 Y HA 0.509 5.059 4.550 0.000 0.000 0.341 38 Y C -2.778 173.218 175.900 0.159 0.000 1.076 38 Y CA -2.754 55.435 58.100 0.149 0.000 1.029 38 Y CB 0.910 39.490 38.460 0.200 0.000 1.308 38 Y HN 0.215 nan 8.280 nan 0.000 0.461 39 P HA 0.021 nan 4.420 nan 0.000 0.213 39 P C -0.364 176.937 177.300 0.003 0.000 1.170 39 P CA 2.596 65.732 63.100 0.060 0.000 0.898 39 P CB 0.189 31.951 31.700 0.104 0.000 0.787 40 A N -1.918 120.968 122.820 0.111 0.000 2.604 40 A HA 0.441 4.761 4.320 0.000 0.000 0.295 40 A C -1.425 176.169 177.584 0.017 0.000 1.067 40 A CA -0.623 51.438 52.037 0.040 0.000 0.683 40 A CB 0.482 19.473 19.000 -0.014 0.000 1.281 40 A HN -0.154 nan 8.150 nan 0.000 0.407 41 D N -0.117 120.183 120.400 -0.166 0.000 2.368 41 D HA 0.499 5.139 4.640 0.000 0.000 0.240 41 D C 0.376 176.018 176.300 -1.097 0.000 1.169 41 D CA 0.671 54.046 54.000 -1.042 0.000 0.906 41 D CB -0.189 40.129 40.800 -0.804 0.000 1.187 41 D HN 0.560 nan 8.370 nan 0.000 0.435 42 F N -2.437 116.332 119.950 -1.968 0.000 3.034 42 F HA -0.307 4.220 4.527 0.000 0.000 0.286 42 F C 1.312 176.756 175.800 -0.594 0.000 0.804 42 F CA 0.707 58.141 58.000 -0.945 0.000 1.161 42 F CB -2.283 36.354 39.000 -0.605 0.000 1.317 42 F HN 0.336 nan 8.300 nan 0.000 0.453 43 T N -2.948 111.305 114.554 -0.501 0.000 2.990 43 T HA 0.639 4.989 4.350 0.000 0.000 0.296 43 T C 0.879 175.055 174.700 -0.873 0.000 1.189 43 T CA 0.350 61.900 62.100 -0.917 0.000 0.938 43 T CB 0.373 68.921 68.868 -0.534 0.000 1.994 43 T HN -0.040 nan 8.240 nan 0.000 0.584 44 F N -1.170 118.877 119.950 0.161 0.000 2.536 44 F HA 0.363 4.890 4.527 0.000 0.000 0.278 44 F C 2.542 178.428 175.800 0.143 0.000 0.945 44 F CA -0.400 57.689 58.000 0.148 0.000 1.244 44 F CB -0.958 38.106 39.000 0.108 0.000 1.118 44 F HN 0.201 nan 8.300 nan 0.000 0.725 45 V N -0.042 120.054 119.914 0.303 0.000 2.323 45 V HA -0.202 3.918 4.120 0.000 0.000 0.244 45 V C 2.324 178.530 176.094 0.187 0.000 1.041 45 V CA 2.179 64.609 62.300 0.218 0.000 1.025 45 V CB -0.854 31.087 31.823 0.197 0.000 0.656 45 V HN 0.325 nan 8.190 nan 0.000 0.451 46 S N 0.727 116.547 115.700 0.199 0.000 2.372 46 S HA -0.166 4.304 4.470 0.000 0.000 0.227 46 S C 0.159 174.830 174.600 0.120 0.000 1.044 46 S CA 2.258 60.575 58.200 0.194 0.000 1.050 46 S CB -1.556 61.807 63.200 0.273 0.000 0.901 46 S HN 0.606 nan 8.310 nan 0.000 0.447 47 P HA -0.126 nan 4.420 nan 0.000 0.217 47 P C 1.768 179.038 177.300 -0.050 0.000 1.150 47 P CA 1.922 65.011 63.100 -0.019 0.000 0.832 47 P CB -0.608 31.147 31.700 0.092 0.000 0.787 48 T N -2.108 112.469 114.554 0.039 0.000 2.788 48 T HA -0.145 4.205 4.350 0.000 0.000 0.268 48 T C 1.830 176.548 174.700 0.029 0.000 1.044 48 T CA 1.172 63.291 62.100 0.031 0.000 1.139 48 T CB -0.930 67.980 68.868 0.070 0.000 0.867 48 T HN 0.206 nan 8.240 nan 0.000 0.454 49 E N 1.088 121.335 120.200 0.077 0.000 2.047 49 E HA 0.015 4.365 4.350 0.000 0.000 0.191 49 E C 2.299 178.880 176.600 -0.030 0.000 0.987 49 E CA 1.153 57.628 56.400 0.124 0.000 0.799 49 E CB -0.347 29.551 29.700 0.330 0.000 0.752 49 E HN 0.470 nan 8.360 nan 0.000 0.449 50 L N 0.401 121.576 121.223 -0.080 0.000 2.131 50 L HA -0.110 4.230 4.340 0.000 0.000 0.210 50 L C 2.513 179.297 176.870 -0.143 0.000 1.092 50 L CA 1.113 55.845 54.840 -0.179 0.000 0.759 50 L CB -0.516 41.382 42.059 -0.270 0.000 0.903 50 L HN 0.230 nan 8.230 nan 0.000 0.435 51 G N -0.692 108.023 108.800 -0.143 0.000 2.403 51 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 51 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 51 G C 1.258 176.125 174.900 -0.056 0.000 1.154 51 G CA 0.756 45.784 45.100 -0.120 0.000 0.784 51 G HN 0.306 nan 8.290 nan 0.000 0.538 52 D N 0.410 120.790 120.400 -0.032 0.000 2.117 52 D HA -0.108 4.532 4.640 0.000 0.000 0.197 52 D C 2.636 178.974 176.300 0.064 0.000 0.987 52 D CA 0.842 54.860 54.000 0.031 0.000 0.829 52 D CB -0.276 40.548 40.800 0.040 0.000 0.961 52 D HN 0.149 nan 8.370 nan 0.000 0.460 53 V N 0.826 120.688 119.914 -0.086 0.000 2.427 53 V HA -0.174 3.946 4.120 0.000 0.000 0.248 53 V C 2.605 178.741 176.094 0.070 0.000 1.051 53 V CA 1.636 63.854 62.300 -0.137 0.000 1.048 53 V CB -0.835 30.651 31.823 -0.560 0.000 0.666 53 V HN 0.301 nan 8.190 nan 0.000 0.456 54 A N -0.146 122.743 122.820 0.114 0.000 1.933 54 A HA -0.238 4.082 4.320 0.000 0.000 0.218 54 A C 1.928 179.569 177.584 0.095 0.000 1.175 54 A CA 1.865 53.983 52.037 0.135 0.000 0.628 54 A CB -0.551 18.426 19.000 -0.038 0.000 0.814 54 A HN 0.530 nan 8.150 nan 0.000 0.444 55 D N -0.849 119.571 120.400 0.033 0.000 2.309 55 D HA -0.093 4.547 4.640 0.000 0.000 0.212 55 D C 0.975 177.176 176.300 -0.165 0.000 0.968 55 D CA 0.975 54.930 54.000 -0.074 0.000 0.882 55 D CB -0.265 40.458 40.800 -0.128 0.000 0.918 55 D HN 0.662 nan 8.370 nan 0.000 0.503 56 H N -1.621 117.465 119.070 0.025 0.000 2.672 56 H HA 0.016 4.572 4.556 0.000 0.000 0.277 56 H C 0.997 176.356 175.328 0.052 0.000 1.074 56 H CA -0.245 55.812 56.048 0.014 0.000 1.173 56 H CB 0.467 30.221 29.762 -0.014 0.000 1.558 56 H HN 0.116 nan 8.280 nan 0.000 0.539 57 Y N 2.439 122.770 120.300 0.051 0.000 2.242 57 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 57 Y C 2.034 177.937 175.900 0.005 0.000 1.137 57 Y CA 1.405 59.524 58.100 0.031 0.000 1.181 57 Y CB 0.202 38.717 38.460 0.091 0.000 0.989 57 Y HN 0.136 nan 8.280 nan 0.000 0.527 58 E N -0.202 119.940 120.200 -0.097 0.000 2.077 58 E HA -0.242 4.108 4.350 0.000 0.000 0.193 58 E C 2.149 178.654 176.600 -0.158 0.000 0.989 58 E CA 1.289 57.580 56.400 -0.182 0.000 0.800 58 E CB -0.165 29.480 29.700 -0.091 0.000 0.746 58 E HN 0.602 nan 8.360 nan 0.000 0.452 59 E N 0.831 120.984 120.200 -0.079 0.000 2.072 59 E HA -0.186 4.164 4.350 0.000 0.000 0.191 59 E C 2.128 178.686 176.600 -0.070 0.000 0.985 59 E CA 0.617 56.988 56.400 -0.049 0.000 0.801 59 E CB 0.022 29.730 29.700 0.014 0.000 0.750 59 E HN 0.196 nan 8.360 nan 0.000 0.452 60 L N 0.789 121.970 121.223 -0.070 0.000 2.046 60 L HA -0.230 4.110 4.340 0.000 0.000 0.208 60 L C 2.825 179.609 176.870 -0.143 0.000 1.077 60 L CA 1.114 55.908 54.840 -0.078 0.000 0.747 60 L CB -0.371 41.678 42.059 -0.017 0.000 0.896 60 L HN 0.206 nan 8.230 nan 0.000 0.432 61 Q N 0.144 119.769 119.800 -0.291 0.000 2.170 61 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 61 Q C 2.165 178.074 176.000 -0.152 0.000 0.976 61 Q CA 1.393 57.023 55.803 -0.287 0.000 0.858 61 Q CB -0.121 28.331 28.738 -0.477 0.000 0.907 61 Q HN 0.506 nan 8.270 nan 0.000 0.433 62 K N 0.229 120.553 120.400 -0.128 0.000 2.217 62 K HA 0.009 4.329 4.320 0.000 0.000 0.202 62 K C 1.841 178.409 176.600 -0.052 0.000 1.051 62 K CA 0.456 56.697 56.287 -0.077 0.000 0.952 62 K CB 0.093 32.554 32.500 -0.065 0.000 0.736 62 K HN 0.141 nan 8.250 nan 0.000 0.453 63 L N -0.130 121.057 121.223 -0.061 0.000 2.599 63 L HA 0.099 4.439 4.340 0.000 0.000 0.230 63 L C 0.910 177.762 176.870 -0.031 0.000 1.141 63 L CA 0.245 55.050 54.840 -0.059 0.000 0.877 63 L CB -0.109 41.896 42.059 -0.089 0.000 1.009 63 L HN 0.388 nan 8.230 nan 0.000 0.447 64 G N 0.485 109.283 108.800 -0.002 0.000 2.147 64 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 64 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 64 G C 0.030 175.008 174.900 0.131 0.000 1.005 64 G CA 0.062 45.203 45.100 0.068 0.000 0.713 64 G HN 0.135 nan 8.290 nan 0.000 0.515 65 V N 1.271 121.225 119.914 0.066 0.000 2.370 65 V HA 0.431 4.551 4.120 0.000 0.000 0.279 65 V C -0.100 176.019 176.094 0.041 0.000 1.029 65 V CA -1.093 61.274 62.300 0.111 0.000 0.870 65 V CB 1.612 33.474 31.823 0.065 0.000 0.984 65 V HN 0.257 nan 8.190 nan 0.000 0.451 66 D N 3.190 123.611 120.400 0.036 0.000 2.225 66 D HA 0.513 5.153 4.640 0.000 0.000 0.249 66 D C -0.468 175.652 176.300 -0.301 0.000 1.052 66 D CA -0.105 53.824 54.000 -0.118 0.000 0.909 66 D CB 2.577 43.271 40.800 -0.177 0.000 1.186 66 D HN 0.258 nan 8.370 nan 0.000 0.431 67 V N 2.305 121.950 119.914 -0.448 0.000 2.495 67 V HA 0.322 4.442 4.120 0.000 0.000 0.298 67 V C -1.114 174.448 176.094 -0.886 0.000 1.031 67 V CA -0.695 61.239 62.300 -0.611 0.000 0.871 67 V CB 1.169 32.584 31.823 -0.680 0.000 0.988 67 V HN 0.401 nan 8.190 nan 0.000 0.432 68 Y N 2.256 122.296 120.300 -0.433 0.000 2.332 68 Y HA 0.498 5.048 4.550 0.000 0.000 0.326 68 Y C 0.616 176.343 175.900 -0.289 0.000 0.978 68 Y CA -0.694 57.185 58.100 -0.368 0.000 1.205 68 Y CB 1.941 40.047 38.460 -0.589 0.000 1.131 68 Y HN 0.664 nan 8.280 nan 0.000 0.462 69 S N 1.683 117.390 115.700 0.010 0.000 2.601 69 S HA 0.835 5.305 4.470 0.000 0.000 0.271 69 S C -0.591 174.074 174.600 0.109 0.000 1.305 69 S CA -0.620 57.675 58.200 0.158 0.000 1.022 69 S CB 1.646 65.041 63.200 0.324 0.000 0.940 69 S HN 0.350 nan 8.310 nan 0.000 0.525 70 V N 1.618 121.562 119.914 0.050 0.000 2.711 70 V HA 0.771 4.891 4.120 0.000 0.000 0.304 70 V C -0.298 175.659 176.094 -0.229 0.000 1.097 70 V CA -0.477 61.734 62.300 -0.148 0.000 0.906 70 V CB 1.408 32.854 31.823 -0.629 0.000 1.015 70 V HN 1.247 nan 8.190 nan 0.000 0.427 71 S N 1.221 116.821 115.700 -0.167 0.000 2.638 71 S HA 0.516 4.986 4.470 0.000 0.000 0.274 71 S C 0.473 175.067 174.600 -0.009 0.000 1.157 71 S CA 0.092 58.109 58.200 -0.304 0.000 0.826 71 S CB 2.001 64.758 63.200 -0.739 0.000 1.139 71 S HN 1.048 nan 8.310 nan 0.000 0.474 72 T N -1.314 113.227 114.554 -0.021 0.000 3.194 72 T HA 0.197 4.547 4.350 0.000 0.000 0.251 72 T C 0.005 174.704 174.700 -0.002 0.000 1.132 72 T CA -0.028 62.082 62.100 0.017 0.000 1.028 72 T CB -0.714 68.163 68.868 0.015 0.000 0.976 72 T HN 0.574 nan 8.240 nan 0.000 0.535 73 D N 2.894 123.278 120.400 -0.027 0.000 2.383 73 D HA 0.257 4.897 4.640 0.000 0.000 0.248 73 D C 0.863 177.050 176.300 -0.188 0.000 1.170 73 D CA 0.037 53.981 54.000 -0.093 0.000 0.977 73 D CB 1.260 41.992 40.800 -0.114 0.000 1.120 73 D HN 0.436 nan 8.370 nan 0.000 0.481 74 T N -2.124 112.319 114.554 -0.186 0.000 2.824 74 T HA 0.077 4.427 4.350 0.000 0.000 0.277 74 T C 1.528 176.005 174.700 -0.372 0.000 0.975 74 T CA -0.483 61.520 62.100 -0.162 0.000 0.966 74 T CB 0.665 69.501 68.868 -0.053 0.000 1.054 74 T HN 0.433 nan 8.240 nan 0.000 0.533 75 H N -0.008 118.832 119.070 -0.383 0.000 2.457 75 H HA -0.013 4.543 4.556 0.000 0.000 0.294 75 H C 1.690 176.933 175.328 -0.141 0.000 1.064 75 H CA 1.034 56.945 56.048 -0.228 0.000 1.330 75 H CB -0.998 28.559 29.762 -0.342 0.000 1.395 75 H HN 0.666 nan 8.280 nan 0.000 0.541 76 F N 2.007 121.638 119.950 -0.531 0.000 2.134 76 F HA -0.157 4.370 4.527 0.000 0.000 0.299 76 F C 2.744 178.532 175.800 -0.019 0.000 1.097 76 F CA 1.584 59.462 58.000 -0.203 0.000 1.264 76 F CB -0.537 38.296 39.000 -0.278 0.000 1.001 76 F HN 0.116 nan 8.300 nan 0.000 0.479 77 T N -1.715 112.906 114.554 0.113 0.000 2.788 77 T HA -0.195 4.155 4.350 0.000 0.000 0.268 77 T C 1.512 176.328 174.700 0.193 0.000 1.044 77 T CA 1.665 63.858 62.100 0.156 0.000 1.139 77 T CB -0.616 68.293 68.868 0.069 0.000 0.867 77 T HN 0.433 nan 8.240 nan 0.000 0.454 78 H N 0.522 119.684 119.070 0.154 0.000 2.353 78 H HA 0.010 4.566 4.556 0.000 0.000 0.300 78 H C 2.531 177.771 175.328 -0.146 0.000 1.090 78 H CA 1.181 57.314 56.048 0.141 0.000 1.327 78 H CB 0.100 30.003 29.762 0.235 0.000 1.383 78 H HN 0.228 nan 8.280 nan 0.000 0.508 79 K N 1.014 121.291 120.400 -0.205 0.000 2.057 79 K HA -0.114 4.206 4.320 0.000 0.000 0.207 79 K C 2.409 178.875 176.600 -0.224 0.000 1.049 79 K CA 1.012 56.816 56.287 -0.804 0.000 0.931 79 K CB -0.096 32.184 32.500 -0.368 0.000 0.714 79 K HN 0.226 nan 8.250 nan 0.000 0.440 80 A N 0.607 123.472 122.820 0.075 0.000 1.902 80 A HA -0.185 4.136 4.320 0.000 0.000 0.217 80 A C 1.878 179.656 177.584 0.323 0.000 1.181 80 A CA 1.327 53.495 52.037 0.217 0.000 0.623 80 A CB -1.009 18.179 19.000 0.313 0.000 0.818 80 A HN 0.702 nan 8.150 nan 0.000 0.443 81 W N 0.280 121.584 121.300 0.007 0.000 2.388 81 W HA -0.148 4.512 4.660 -0.000 0.000 0.294 81 W C 2.006 178.447 176.519 -0.131 0.000 1.212 81 W CA 1.459 58.647 57.345 -0.262 0.000 1.271 81 W CB -0.912 28.119 29.460 -0.716 0.000 1.126 81 W HN 0.653 nan 8.180 nan 0.000 0.535 82 H N -0.969 118.044 119.070 -0.095 0.000 2.489 82 H HA -0.068 4.488 4.556 0.000 0.000 0.293 82 H C 1.995 177.260 175.328 -0.105 0.000 1.066 82 H CA 2.215 58.145 56.048 -0.197 0.000 1.305 82 H CB 0.044 29.666 29.762 -0.233 0.000 1.386 82 H HN -0.080 nan 8.280 nan 0.000 0.551 83 S N -1.606 114.101 115.700 0.012 0.000 2.503 83 S HA -0.030 4.440 4.470 0.000 0.000 0.217 83 S C 1.887 176.502 174.600 0.024 0.000 0.999 83 S CA 0.520 58.730 58.200 0.017 0.000 0.914 83 S CB 0.295 63.540 63.200 0.074 0.000 0.782 83 S HN 0.617 nan 8.310 nan 0.000 0.520 84 S N 0.161 115.913 115.700 0.087 0.000 2.512 84 S HA 0.243 4.713 4.470 0.000 0.000 0.216 84 S C 0.587 175.237 174.600 0.084 0.000 1.006 84 S CA -0.341 57.937 58.200 0.130 0.000 0.915 84 S CB 0.234 63.599 63.200 0.275 0.000 0.824 84 S HN 0.181 nan 8.310 nan 0.000 0.497 85 S N 0.563 116.245 115.700 -0.031 0.000 2.454 85 S HA 0.415 4.885 4.470 0.000 0.000 0.306 85 S C 0.607 175.086 174.600 -0.203 0.000 1.100 85 S CA -0.569 57.562 58.200 -0.114 0.000 1.087 85 S CB 1.483 64.513 63.200 -0.284 0.000 1.019 85 S HN 0.378 nan 8.310 nan 0.000 0.480 86 E N 2.010 122.129 120.200 -0.135 0.000 2.051 86 E HA -0.139 4.211 4.350 0.000 0.000 0.192 86 E C 1.980 178.460 176.600 -0.200 0.000 0.991 86 E CA 1.847 58.160 56.400 -0.144 0.000 0.799 86 E CB -0.204 29.445 29.700 -0.084 0.000 0.748 86 E HN 0.927 nan 8.360 nan 0.000 0.449 87 T N -0.228 114.201 114.554 -0.208 0.000 2.904 87 T HA -0.067 4.283 4.350 0.000 0.000 0.267 87 T C 1.874 176.357 174.700 -0.361 0.000 1.059 87 T CA 0.553 62.511 62.100 -0.237 0.000 1.137 87 T CB -0.059 68.695 68.868 -0.190 0.000 0.879 87 T HN -0.041 nan 8.240 nan 0.000 0.467 88 I N 2.168 122.426 120.570 -0.520 0.000 2.546 88 I HA 0.131 4.301 4.170 0.000 0.000 0.255 88 I C 3.052 178.824 176.117 -0.574 0.000 1.163 88 I CA 0.752 61.652 61.300 -0.667 0.000 1.457 88 I CB -1.733 35.617 38.000 -1.084 0.000 1.092 88 I HN 0.400 nan 8.210 nan 0.000 0.434 89 A N 1.951 124.408 122.820 -0.605 0.000 1.972 89 A HA -0.204 4.116 4.320 0.000 0.000 0.219 89 A C 2.144 179.474 177.584 -0.422 0.000 1.169 89 A CA 1.543 53.117 52.037 -0.771 0.000 0.635 89 A CB -0.588 18.133 19.000 -0.465 0.000 0.810 89 A HN 0.603 nan 8.150 nan 0.000 0.446 90 K N -0.341 119.889 120.400 -0.284 0.000 2.525 90 K HA 0.194 4.514 4.320 0.000 0.000 0.192 90 K C -0.006 176.481 176.600 -0.190 0.000 1.029 90 K CA 0.040 56.220 56.287 -0.177 0.000 1.029 90 K CB -0.326 32.084 32.500 -0.149 0.000 0.814 90 K HN 0.430 nan 8.250 nan 0.000 0.503 91 I N 2.658 123.072 120.570 -0.259 0.000 2.517 91 I HA -0.011 4.159 4.170 0.000 0.000 0.285 91 I C 0.857 176.717 176.117 -0.428 0.000 1.106 91 I CA 0.175 61.156 61.300 -0.531 0.000 1.402 91 I CB 0.847 38.422 38.000 -0.707 0.000 1.399 91 I HN 0.177 nan 8.210 nan 0.000 0.535 92 K N 5.655 125.726 120.400 -0.550 0.000 2.374 92 K HA 0.111 4.431 4.320 0.000 0.000 0.202 92 K C -0.385 175.947 176.600 -0.447 0.000 1.040 92 K CA -0.123 55.970 56.287 -0.323 0.000 1.085 92 K CB 0.484 32.982 32.500 -0.004 0.000 0.873 92 K HN 0.534 nan 8.250 nan 0.000 0.539 93 Y N -0.310 119.566 120.300 -0.706 0.000 2.392 93 Y HA 0.618 5.168 4.550 0.000 0.000 0.323 93 Y C 0.175 175.860 175.900 -0.358 0.000 1.291 93 Y CA -2.074 55.606 58.100 -0.701 0.000 1.345 93 Y CB 0.224 38.068 38.460 -1.026 0.000 1.320 93 Y HN -0.180 nan 8.280 nan 0.000 0.518 94 A N 2.600 125.424 122.820 0.007 0.000 2.450 94 A HA 0.433 4.753 4.320 0.000 0.000 0.255 94 A C -0.390 177.298 177.584 0.173 0.000 1.096 94 A CA -0.481 51.597 52.037 0.068 0.000 0.778 94 A CB -0.497 18.598 19.000 0.158 0.000 1.031 94 A HN 0.800 nan 8.150 nan 0.000 0.494 95 M N 3.850 123.542 119.600 0.154 0.000 2.036 95 M HA 0.332 4.812 4.480 0.000 0.000 0.337 95 M C -0.775 175.646 176.300 0.202 0.000 1.012 95 M CA 0.206 55.570 55.300 0.108 0.000 0.962 95 M CB 0.735 33.344 32.600 0.015 0.000 1.423 95 M HN 0.533 nan 8.290 nan 0.000 0.405 96 I N 1.972 122.655 120.570 0.189 0.000 2.474 96 I HA 0.365 4.535 4.170 0.000 0.000 0.287 96 I C 0.876 177.234 176.117 0.402 0.000 1.048 96 I CA -0.320 61.126 61.300 0.244 0.000 1.383 96 I CB 1.300 39.379 38.000 0.132 0.000 1.412 96 I HN 0.685 nan 8.210 nan 0.000 0.531 97 G N 3.054 112.057 108.800 0.338 0.000 2.368 97 G HA2 0.334 4.294 3.960 0.000 0.000 0.320 97 G HA3 0.334 4.294 3.960 0.000 0.000 0.320 97 G C -0.797 174.185 174.900 0.137 0.000 1.158 97 G CA -0.153 45.094 45.100 0.244 0.000 0.912 97 G HN 0.669 nan 8.290 nan 0.000 0.456 98 D N 2.680 123.149 120.400 0.116 0.000 2.943 98 D HA 0.281 4.921 4.640 0.000 0.000 0.347 98 D C -0.872 175.469 176.300 0.069 0.000 1.305 98 D CA -1.724 52.333 54.000 0.095 0.000 0.870 98 D CB 1.250 42.123 40.800 0.121 0.000 1.081 98 D HN 0.186 nan 8.370 nan 0.000 0.492 99 P HA -0.172 nan 4.420 nan 0.000 0.219 99 P C 1.273 178.596 177.300 0.039 0.000 1.146 99 P CA 1.235 64.360 63.100 0.042 0.000 0.808 99 P CB -0.026 31.703 31.700 0.047 0.000 0.779 100 T N -5.131 109.450 114.554 0.044 0.000 3.088 100 T HA 0.257 4.607 4.350 0.000 0.000 0.259 100 T C 1.632 176.353 174.700 0.034 0.000 1.122 100 T CA 0.814 62.936 62.100 0.037 0.000 1.095 100 T CB -1.110 67.780 68.868 0.037 0.000 0.930 100 T HN 0.247 nan 8.240 nan 0.000 0.508 101 G N 0.753 109.580 108.800 0.045 0.000 2.168 101 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 101 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 101 G C 1.146 176.071 174.900 0.042 0.000 0.977 101 G CA 0.384 45.510 45.100 0.044 0.000 0.659 101 G HN 1.081 nan 8.290 nan 0.000 0.533 102 A N -0.155 122.693 122.820 0.047 0.000 1.873 102 A HA 0.266 4.586 4.320 0.000 0.000 0.215 102 A C 2.390 180.004 177.584 0.050 0.000 1.186 102 A CA 1.834 53.894 52.037 0.039 0.000 0.616 102 A CB -0.338 18.689 19.000 0.046 0.000 0.823 102 A HN 0.878 nan 8.150 nan 0.000 0.442 103 L N -0.431 120.845 121.223 0.089 0.000 2.012 103 L HA -0.184 4.156 4.340 0.000 0.000 0.210 103 L C 2.690 179.691 176.870 0.218 0.000 1.073 103 L CA 2.222 57.132 54.840 0.116 0.000 0.748 103 L CB -0.648 41.456 42.059 0.076 0.000 0.891 103 L HN 0.417 nan 8.230 nan 0.000 0.431 104 T N -0.718 113.951 114.554 0.192 0.000 2.746 104 T HA -0.211 4.139 4.350 0.000 0.000 0.267 104 T C 1.908 176.551 174.700 -0.095 0.000 1.039 104 T CA 1.269 63.376 62.100 0.012 0.000 1.142 104 T CB -0.180 68.706 68.868 0.031 0.000 0.866 104 T HN 0.346 nan 8.240 nan 0.000 0.444 105 R N 0.919 121.394 120.500 -0.042 0.000 2.115 105 R HA 0.033 4.373 4.340 0.000 0.000 0.226 105 R C 2.274 178.509 176.300 -0.108 0.000 1.100 105 R CA 0.902 56.961 56.100 -0.068 0.000 0.980 105 R CB -0.218 30.056 30.300 -0.043 0.000 0.875 105 R HN 0.295 nan 8.270 nan 0.000 0.445 106 N N 0.260 118.886 118.700 -0.123 0.000 2.223 106 N HA -0.135 4.605 4.740 0.000 0.000 0.185 106 N C 0.719 175.943 175.510 -0.477 0.000 1.016 106 N CA 1.225 54.112 53.050 -0.271 0.000 0.863 106 N CB -0.089 38.215 38.487 -0.305 0.000 0.983 106 N HN 0.135 nan 8.380 nan 0.000 0.429 107 F N 0.351 120.070 119.950 -0.385 0.000 2.645 107 F HA 0.120 4.647 4.527 0.000 0.000 0.300 107 F C 0.415 176.003 175.800 -0.354 0.000 1.115 107 F CA -0.560 57.091 58.000 -0.582 0.000 1.355 107 F CB -0.215 38.187 39.000 -0.996 0.000 1.026 107 F HN -0.115 nan 8.300 nan 0.000 0.536 108 D N 1.584 121.908 120.400 -0.126 0.000 2.692 108 D HA -0.327 4.313 4.640 0.000 0.000 0.233 108 D C 0.470 176.739 176.300 -0.052 0.000 1.172 108 D CA 0.751 54.709 54.000 -0.071 0.000 0.636 108 D CB -1.163 39.615 40.800 -0.037 0.000 1.028 108 D HN 0.482 nan 8.370 nan 0.000 0.419 109 N N -0.251 118.370 118.700 -0.132 0.000 2.351 109 N HA 0.092 4.832 4.740 0.000 0.000 0.254 109 N C -0.286 175.132 175.510 -0.153 0.000 1.241 109 N CA -0.585 52.363 53.050 -0.171 0.000 0.883 109 N CB 0.120 38.356 38.487 -0.418 0.000 1.202 109 N HN 0.180 nan 8.380 nan 0.000 0.512 110 M N 1.601 121.144 119.600 -0.095 0.000 2.264 110 M HA 0.300 4.780 4.480 0.000 0.000 0.352 110 M C -0.570 175.710 176.300 -0.033 0.000 1.173 110 M CA -0.209 55.056 55.300 -0.058 0.000 1.075 110 M CB 0.706 33.281 32.600 -0.042 0.000 1.621 110 M HN -0.094 nan 8.290 nan 0.000 0.457 111 R N 3.929 124.417 120.500 -0.020 0.000 2.296 111 R HA 0.161 4.501 4.340 0.000 0.000 0.327 111 R C 0.475 176.772 176.300 -0.005 0.000 1.137 111 R CA -0.531 55.565 56.100 -0.008 0.000 1.020 111 R CB 0.292 30.593 30.300 0.002 0.000 1.110 111 R HN 0.683 nan 8.270 nan 0.000 0.499 112 E N 1.970 122.166 120.200 -0.007 0.000 2.118 112 E HA -0.212 4.138 4.350 0.000 0.000 0.195 112 E C 1.061 177.660 176.600 -0.000 0.000 0.992 112 E CA 1.593 57.990 56.400 -0.005 0.000 0.804 112 E CB 0.089 29.785 29.700 -0.006 0.000 0.741 112 E HN 0.650 nan 8.360 nan 0.000 0.458 113 D N -0.122 120.279 120.400 0.002 0.000 2.371 113 D HA -0.110 4.530 4.640 0.000 0.000 0.221 113 D C 1.124 177.428 176.300 0.007 0.000 0.986 113 D CA 0.655 54.658 54.000 0.004 0.000 0.899 113 D CB -0.175 40.628 40.800 0.006 0.000 0.902 113 D HN 0.262 nan 8.370 nan 0.000 0.530 114 E N -0.976 119.229 120.200 0.008 0.000 2.485 114 E HA 0.236 4.586 4.350 0.000 0.000 0.213 114 E C 1.072 177.678 176.600 0.009 0.000 0.923 114 E CA 0.242 56.649 56.400 0.011 0.000 1.054 114 E CB 0.735 30.445 29.700 0.016 0.000 1.077 114 E HN 0.270 nan 8.360 nan 0.000 0.509 115 G N 2.147 110.951 108.800 0.005 0.000 2.198 115 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 115 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 115 G C -0.042 174.861 174.900 0.005 0.000 1.025 115 G CA 0.558 45.661 45.100 0.005 0.000 0.769 115 G HN 0.122 nan 8.290 nan 0.000 0.507 116 L N -0.956 120.270 121.223 0.005 0.000 2.333 116 L HA 0.857 5.197 4.340 0.000 0.000 0.263 116 L C 0.626 177.498 176.870 0.003 0.000 1.014 116 L CA -0.931 53.912 54.840 0.004 0.000 0.820 116 L CB 2.037 44.102 42.059 0.011 0.000 1.352 116 L HN 0.250 nan 8.230 nan 0.000 0.421 117 A N 0.482 123.307 122.820 0.009 0.000 2.340 117 A HA 0.385 4.705 4.320 0.000 0.000 0.268 117 A C -0.458 177.137 177.584 0.018 0.000 1.100 117 A CA -0.506 51.536 52.037 0.008 0.000 0.803 117 A CB 0.230 19.293 19.000 0.104 0.000 1.043 117 A HN 0.727 nan 8.150 nan 0.000 0.488 118 D N 0.134 120.527 120.400 -0.013 0.000 2.377 118 D HA 0.119 4.759 4.640 0.000 0.000 0.245 118 D C 0.093 176.410 176.300 0.029 0.000 1.196 118 D CA 0.001 54.004 54.000 0.005 0.000 0.962 118 D CB 0.609 41.397 40.800 -0.019 0.000 1.127 118 D HN 0.488 nan 8.370 nan 0.000 0.471 119 R N 0.398 120.910 120.500 0.021 0.000 2.609 119 R HA 0.347 4.687 4.340 0.000 0.000 0.271 119 R C -0.947 175.303 176.300 -0.082 0.000 1.403 119 R CA -0.104 55.993 56.100 -0.005 0.000 1.138 119 R CB -0.310 29.996 30.300 0.011 0.000 1.142 119 R HN 0.349 nan 8.270 nan 0.000 0.559 120 A N 2.304 125.074 122.820 -0.084 0.000 2.475 120 A HA 0.591 4.911 4.320 0.000 0.000 0.301 120 A C -0.847 176.630 177.584 -0.179 0.000 1.059 120 A CA -0.627 51.313 52.037 -0.162 0.000 0.710 120 A CB 2.093 21.016 19.000 -0.128 0.000 1.288 120 A HN 0.457 nan 8.150 nan 0.000 0.408 121 T N 1.412 115.761 114.554 -0.341 0.000 2.841 121 T HA 0.688 5.038 4.350 0.000 0.000 0.283 121 T C -1.274 173.243 174.700 -0.306 0.000 1.000 121 T CA 0.032 62.028 62.100 -0.172 0.000 0.977 121 T CB 0.533 69.364 68.868 -0.061 0.000 0.979 121 T HN 0.349 nan 8.240 nan 0.000 0.446 122 F N 1.222 121.283 119.950 0.186 0.000 2.529 122 F HA 0.566 5.093 4.527 0.000 0.000 0.320 122 F C -0.196 175.782 175.800 0.298 0.000 1.118 122 F CA -1.103 57.035 58.000 0.231 0.000 0.915 122 F CB 1.631 40.775 39.000 0.240 0.000 1.161 122 F HN 0.185 nan 8.300 nan 0.000 0.445 123 V N 4.456 124.629 119.914 0.432 0.000 2.370 123 V HA 0.518 4.638 4.120 0.000 0.000 0.279 123 V C -0.470 175.899 176.094 0.457 0.000 1.029 123 V CA -0.676 61.878 62.300 0.424 0.000 0.870 123 V CB 1.483 33.517 31.823 0.351 0.000 0.984 123 V HN 0.521 nan 8.190 nan 0.000 0.451 124 V N 4.824 125.015 119.914 0.462 0.000 2.487 124 V HA 0.392 4.512 4.120 0.000 0.000 0.298 124 V C -0.192 175.932 176.094 0.050 0.000 1.028 124 V CA -0.921 61.563 62.300 0.307 0.000 0.860 124 V CB 1.888 33.949 31.823 0.396 0.000 0.991 124 V HN 1.019 nan 8.190 nan 0.000 0.427 125 D N 5.571 125.773 120.400 -0.331 0.000 2.414 125 D HA 0.262 4.902 4.640 0.000 0.000 0.251 125 D C -1.992 173.880 176.300 -0.713 0.000 1.252 125 D CA -2.063 51.217 54.000 -1.200 0.000 0.999 125 D CB 0.389 40.488 40.800 -1.168 0.000 1.093 125 D HN 0.205 nan 8.370 nan 0.000 0.515 126 P HA -0.116 nan 4.420 nan 0.000 0.221 126 P C 0.563 177.743 177.300 -0.200 0.000 1.145 126 P CA 1.425 64.302 63.100 -0.371 0.000 0.795 126 P CB 0.102 31.618 31.700 -0.308 0.000 0.775 127 Q N -1.861 117.816 119.800 -0.206 0.000 2.320 127 Q HA 0.339 4.679 4.340 0.000 0.000 0.201 127 Q C 1.357 177.308 176.000 -0.081 0.000 0.910 127 Q CA 0.649 56.384 55.803 -0.114 0.000 0.946 127 Q CB -0.599 28.081 28.738 -0.098 0.000 1.062 127 Q HN 0.165 nan 8.270 nan 0.000 0.503 128 G N -0.026 108.726 108.800 -0.079 0.000 2.159 128 G HA2 -0.222 3.738 3.960 0.000 0.000 0.256 128 G HA3 -0.222 3.738 3.960 0.000 0.000 0.256 128 G C -0.060 174.833 174.900 -0.012 0.000 0.977 128 G CA -0.202 44.890 45.100 -0.014 0.000 0.652 128 G HN 0.249 nan 8.290 nan 0.000 0.531 129 I N 1.486 122.032 120.570 -0.040 0.000 2.395 129 I HA 0.361 4.531 4.170 0.000 0.000 0.289 129 I C 1.250 177.403 176.117 0.059 0.000 1.023 129 I CA -1.522 59.776 61.300 -0.004 0.000 1.350 129 I CB 0.887 38.877 38.000 -0.017 0.000 1.409 129 I HN 0.037 nan 8.210 nan 0.000 0.507 130 I N 6.545 127.182 120.570 0.112 0.000 2.533 130 I HA -0.020 4.150 4.170 0.000 0.000 0.284 130 I C 1.193 177.429 176.117 0.198 0.000 1.109 130 I CA 0.179 61.610 61.300 0.218 0.000 1.412 130 I CB 0.511 38.672 38.000 0.268 0.000 1.396 130 I HN 0.539 nan 8.210 nan 0.000 0.543 131 Q N 5.353 125.299 119.800 0.243 0.000 2.214 131 Q HA 0.432 4.772 4.340 0.000 0.000 0.229 131 Q C -0.165 175.955 176.000 0.200 0.000 0.835 131 Q CA 0.058 55.994 55.803 0.222 0.000 0.953 131 Q CB 1.538 30.455 28.738 0.298 0.000 1.131 131 Q HN 0.757 nan 8.270 nan 0.000 0.501 132 A N 0.687 123.632 122.820 0.208 0.000 2.555 132 A HA 0.710 5.030 4.320 0.000 0.000 0.297 132 A C -1.342 176.303 177.584 0.102 0.000 1.060 132 A CA -0.539 51.583 52.037 0.141 0.000 0.710 132 A CB 1.060 20.140 19.000 0.134 0.000 1.282 132 A HN 0.109 nan 8.150 nan 0.000 0.399 133 I N 0.761 121.336 120.570 0.008 0.000 2.769 133 I HA 0.628 4.798 4.170 0.000 0.000 0.298 133 I C -0.441 175.573 176.117 -0.172 0.000 1.128 133 I CA -0.406 60.789 61.300 -0.176 0.000 1.031 133 I CB 2.532 40.439 38.000 -0.155 0.000 1.235 133 I HN 0.834 nan 8.210 nan 0.000 0.423 134 E N 4.632 124.666 120.200 -0.276 0.000 2.304 134 E HA 0.644 4.994 4.350 0.000 0.000 0.277 134 E C -2.087 174.382 176.600 -0.219 0.000 0.898 134 E CA -0.545 55.751 56.400 -0.174 0.000 0.764 134 E CB 2.577 32.217 29.700 -0.101 0.000 1.216 134 E HN 0.357 nan 8.360 nan 0.000 0.419 135 V N 2.981 122.810 119.914 -0.143 0.000 2.638 135 V HA 0.567 4.687 4.120 0.000 0.000 0.306 135 V C -0.128 175.928 176.094 -0.063 0.000 1.052 135 V CA -0.593 61.636 62.300 -0.117 0.000 0.885 135 V CB 1.668 33.434 31.823 -0.094 0.000 0.999 135 V HN 0.854 nan 8.190 nan 0.000 0.424 136 T N 1.162 115.687 114.554 -0.047 0.000 2.916 136 T HA 0.872 5.222 4.350 0.000 0.000 0.292 136 T C 0.039 174.740 174.700 0.001 0.000 1.064 136 T CA -0.281 61.809 62.100 -0.016 0.000 1.011 136 T CB 1.967 70.833 68.868 -0.004 0.000 1.152 136 T HN 1.180 nan 8.240 nan 0.000 0.510 137 A N 0.939 123.767 122.820 0.013 0.000 2.448 137 A HA 0.350 4.670 4.320 0.000 0.000 0.239 137 A C 1.539 179.147 177.584 0.040 0.000 1.080 137 A CA 0.299 52.350 52.037 0.024 0.000 0.779 137 A CB -0.437 18.578 19.000 0.024 0.000 1.026 137 A HN 1.167 nan 8.150 nan 0.000 0.499 138 E N 1.088 121.317 120.200 0.049 0.000 2.136 138 E HA -0.179 4.171 4.350 0.000 0.000 0.202 138 E C 1.532 178.185 176.600 0.089 0.000 1.019 138 E CA 2.410 58.854 56.400 0.072 0.000 0.819 138 E CB -0.480 29.262 29.700 0.071 0.000 0.739 138 E HN 0.733 nan 8.360 nan 0.000 0.458 139 G N -0.466 108.379 108.800 0.074 0.000 3.233 139 G HA2 0.237 4.197 3.960 0.000 0.000 0.227 139 G HA3 0.237 4.197 3.960 0.000 0.000 0.227 139 G C 0.153 175.095 174.900 0.070 0.000 1.175 139 G CA -0.280 44.867 45.100 0.078 0.000 0.781 139 G HN 0.193 nan 8.290 nan 0.000 0.542 140 I N 1.655 122.264 120.570 0.064 0.000 2.382 140 I HA 0.351 4.521 4.170 0.000 0.000 0.285 140 I C 0.770 176.926 176.117 0.066 0.000 1.007 140 I CA -0.959 60.375 61.300 0.057 0.000 1.142 140 I CB 1.738 39.761 38.000 0.039 0.000 1.289 140 I HN 0.012 nan 8.210 nan 0.000 0.453 141 G N 5.647 114.494 108.800 0.078 0.000 2.483 141 G HA2 0.392 4.352 3.960 0.000 0.000 0.248 141 G HA3 0.392 4.352 3.960 0.000 0.000 0.248 141 G C 0.016 174.967 174.900 0.084 0.000 1.248 141 G CA -0.415 44.742 45.100 0.095 0.000 0.838 141 G HN 0.563 nan 8.290 nan 0.000 0.566 142 R N 0.100 120.666 120.500 0.110 0.000 2.580 142 R HA 0.303 4.643 4.340 0.000 0.000 0.267 142 R C -0.706 175.659 176.300 0.108 0.000 1.125 142 R CA -0.488 55.676 56.100 0.107 0.000 1.188 142 R CB 0.764 31.154 30.300 0.150 0.000 1.155 142 R HN 0.473 nan 8.270 nan 0.000 0.586 143 D N -0.186 120.262 120.400 0.081 0.000 2.469 143 D HA 0.213 4.853 4.640 0.000 0.000 0.251 143 D C 0.258 176.563 176.300 0.007 0.000 1.173 143 D CA -0.295 53.733 54.000 0.047 0.000 0.882 143 D CB 1.787 42.604 40.800 0.029 0.000 1.129 143 D HN 0.562 nan 8.370 nan 0.000 0.549 144 A N 2.801 125.601 122.820 -0.033 0.000 1.978 144 A HA -0.194 4.126 4.320 0.000 0.000 0.220 144 A C 2.081 179.456 177.584 -0.349 0.000 1.170 144 A CA 2.151 54.081 52.037 -0.180 0.000 0.636 144 A CB -0.391 18.467 19.000 -0.236 0.000 0.810 144 A HN 0.604 nan 8.150 nan 0.000 0.448 145 S N 0.117 115.644 115.700 -0.289 0.000 2.399 145 S HA -0.178 4.292 4.470 0.000 0.000 0.231 145 S C 1.333 175.859 174.600 -0.124 0.000 1.022 145 S CA 1.422 59.478 58.200 -0.241 0.000 0.983 145 S CB -0.453 62.715 63.200 -0.053 0.000 0.803 145 S HN 0.521 nan 8.310 nan 0.000 0.480 146 D N 1.497 121.855 120.400 -0.071 0.000 2.144 146 D HA 0.012 4.652 4.640 0.000 0.000 0.200 146 D C 1.880 178.166 176.300 -0.023 0.000 0.978 146 D CA 0.819 54.802 54.000 -0.028 0.000 0.833 146 D CB -0.544 40.253 40.800 -0.004 0.000 0.961 146 D HN 0.398 nan 8.370 nan 0.000 0.470 147 L N 0.641 121.843 121.223 -0.035 0.000 2.017 147 L HA -0.096 4.244 4.340 0.000 0.000 0.208 147 L C 2.114 178.965 176.870 -0.031 0.000 1.073 147 L CA 1.445 56.279 54.840 -0.010 0.000 0.745 147 L CB -0.734 41.327 42.059 0.004 0.000 0.894 147 L HN 0.006 nan 8.230 nan 0.000 0.432 148 L N -0.521 120.645 121.223 -0.095 0.000 2.042 148 L HA -0.249 4.091 4.340 0.000 0.000 0.210 148 L C 2.882 179.734 176.870 -0.031 0.000 1.076 148 L CA 1.702 56.495 54.840 -0.079 0.000 0.749 148 L CB -0.463 41.523 42.059 -0.122 0.000 0.893 148 L HN 0.369 nan 8.230 nan 0.000 0.432 149 R N 0.307 120.795 120.500 -0.021 0.000 2.096 149 R HA -0.192 4.148 4.340 0.000 0.000 0.235 149 R C 2.240 178.585 176.300 0.075 0.000 1.127 149 R CA 1.491 57.603 56.100 0.020 0.000 0.968 149 R CB 0.010 30.316 30.300 0.009 0.000 0.861 149 R HN 0.311 nan 8.270 nan 0.000 0.440 150 K N 0.097 120.530 120.400 0.054 0.000 2.097 150 K HA -0.061 4.259 4.320 0.000 0.000 0.205 150 K C 2.109 178.742 176.600 0.055 0.000 1.050 150 K CA 1.286 57.618 56.287 0.074 0.000 0.938 150 K CB -0.066 32.474 32.500 0.067 0.000 0.718 150 K HN 0.206 nan 8.250 nan 0.000 0.442 151 I N 1.406 121.983 120.570 0.012 0.000 2.179 151 I HA -0.320 3.850 4.170 0.000 0.000 0.242 151 I C 2.087 178.119 176.117 -0.142 0.000 1.088 151 I CA 1.458 62.710 61.300 -0.081 0.000 1.357 151 I CB -0.137 37.811 38.000 -0.087 0.000 1.051 151 I HN 0.132 nan 8.210 nan 0.000 0.409 152 K N 0.647 121.035 120.400 -0.019 0.000 2.097 152 K HA -0.132 4.188 4.320 0.000 0.000 0.206 152 K C 2.193 178.923 176.600 0.216 0.000 1.049 152 K CA 1.429 57.762 56.287 0.077 0.000 0.933 152 K CB -0.213 32.369 32.500 0.136 0.000 0.717 152 K HN 0.319 nan 8.250 nan 0.000 0.442 153 A N 1.348 124.308 122.820 0.234 0.000 1.930 153 A HA -0.048 4.272 4.320 0.000 0.000 0.217 153 A C 2.341 179.943 177.584 0.031 0.000 1.175 153 A CA 1.610 53.716 52.037 0.114 0.000 0.627 153 A CB -0.563 18.523 19.000 0.142 0.000 0.815 153 A HN 0.311 nan 8.150 nan 0.000 0.443 154 A N -0.578 122.257 122.820 0.025 0.000 1.902 154 A HA -0.206 4.114 4.320 0.000 0.000 0.217 154 A C 2.114 179.707 177.584 0.016 0.000 1.181 154 A CA 1.602 53.682 52.037 0.072 0.000 0.623 154 A CB -0.570 18.510 19.000 0.133 0.000 0.818 154 A HN 0.630 nan 8.150 nan 0.000 0.443 155 Q N -2.250 117.381 119.800 -0.281 0.000 2.167 155 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 155 Q C 1.928 177.936 176.000 0.013 0.000 0.970 155 Q CA 1.617 57.264 55.803 -0.261 0.000 0.855 155 Q CB -0.262 28.201 28.738 -0.457 0.000 0.911 155 Q HN 0.850 nan 8.270 nan 0.000 0.438 156 Y N 0.828 121.105 120.300 -0.038 0.000 2.184 156 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 156 Y C 2.193 178.129 175.900 0.058 0.000 1.129 156 Y CA 1.456 59.574 58.100 0.031 0.000 1.144 156 Y CB 0.004 38.348 38.460 -0.193 0.000 0.995 156 Y HN 0.020 nan 8.280 nan 0.000 0.513 157 V N -1.516 118.464 119.914 0.111 0.000 2.667 157 V HA -0.063 4.057 4.120 0.000 0.000 0.252 157 V C 2.181 178.290 176.094 0.025 0.000 1.065 157 V CA 1.477 63.815 62.300 0.064 0.000 1.083 157 V CB -1.553 30.308 31.823 0.063 0.000 0.692 157 V HN 0.383 nan 8.190 nan 0.000 0.468 158 A N 0.580 123.441 122.820 0.069 0.000 1.969 158 A HA 0.304 4.624 4.320 0.000 0.000 0.218 158 A C 2.317 179.870 177.584 -0.052 0.000 1.169 158 A CA 1.729 53.816 52.037 0.084 0.000 0.635 158 A CB -0.660 18.509 19.000 0.282 0.000 0.810 158 A HN 0.958 nan 8.150 nan 0.000 0.445 159 A N -1.780 120.915 122.820 -0.208 0.000 2.195 159 A HA 0.177 4.497 4.320 0.000 0.000 0.210 159 A C 0.661 177.756 177.584 -0.815 0.000 1.165 159 A CA 0.130 51.880 52.037 -0.478 0.000 0.806 159 A CB -0.097 18.553 19.000 -0.583 0.000 0.847 159 A HN 0.531 nan 8.150 nan 0.000 0.482 160 H N -0.021 118.899 119.070 -0.249 0.000 2.448 160 H HA 0.272 4.828 4.556 0.000 0.000 0.237 160 H C -3.033 172.228 175.328 -0.113 0.000 1.391 160 H CA -2.035 53.878 56.048 -0.225 0.000 1.477 160 H CB 0.124 29.643 29.762 -0.404 0.000 1.520 160 H HN 0.188 nan 8.280 nan 0.000 0.502 161 P HA 0.112 nan 4.420 nan 0.000 0.271 161 P C 1.138 178.452 177.300 0.024 0.000 1.216 161 P CA 0.939 64.042 63.100 0.005 0.000 0.776 161 P CB 0.888 32.583 31.700 -0.008 0.000 0.881 162 G N 0.864 109.680 108.800 0.025 0.000 2.175 162 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 162 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 162 G C -0.117 174.803 174.900 0.033 0.000 0.982 162 G CA -0.306 44.809 45.100 0.026 0.000 0.641 162 G HN 0.554 nan 8.290 nan 0.000 0.527 163 E N -0.463 119.764 120.200 0.045 0.000 2.266 163 E HA 0.603 4.953 4.350 0.000 0.000 0.268 163 E C -0.147 176.470 176.600 0.030 0.000 0.879 163 E CA -0.580 55.850 56.400 0.050 0.000 0.762 163 E CB 3.011 32.773 29.700 0.104 0.000 1.199 163 E HN 0.724 nan 8.360 nan 0.000 0.422 164 V N -1.416 118.490 119.914 -0.013 0.000 3.001 164 V HA 0.598 4.718 4.120 0.000 0.000 0.314 164 V C -0.559 175.438 176.094 -0.163 0.000 1.099 164 V CA -0.919 61.349 62.300 -0.053 0.000 0.989 164 V CB 1.629 33.435 31.823 -0.027 0.000 1.040 164 V HN 0.780 nan 8.190 nan 0.000 0.434 165 C N 4.884 124.047 119.300 -0.229 0.000 2.255 165 C HA 0.653 5.113 4.460 0.000 0.000 0.326 165 C C -1.360 173.565 174.990 -0.108 0.000 1.258 165 C CA -0.602 58.181 59.018 -0.391 0.000 1.676 165 C CB 0.041 27.435 27.740 -0.578 0.000 2.314 165 C HN 0.925 nan 8.230 nan 0.000 0.509 166 P HA 0.254 nan 4.420 nan 0.000 0.275 166 P C -0.265 177.095 177.300 0.100 0.000 1.270 166 P CA -0.082 63.048 63.100 0.049 0.000 0.791 166 P CB 0.587 32.326 31.700 0.065 0.000 1.089 167 A N 0.467 123.331 122.820 0.074 0.000 2.531 167 A HA 0.047 4.367 4.320 0.000 0.000 0.236 167 A C 0.846 178.484 177.584 0.089 0.000 1.062 167 A CA 0.643 52.724 52.037 0.072 0.000 0.760 167 A CB -0.845 18.182 19.000 0.046 0.000 0.995 167 A HN 0.636 nan 8.150 nan 0.000 0.501 168 K N -0.650 119.799 120.400 0.083 0.000 3.547 168 K HA -0.217 4.103 4.320 0.000 0.000 0.309 168 K C -0.118 176.519 176.600 0.063 0.000 1.324 168 K CA 1.351 57.671 56.287 0.055 0.000 0.988 168 K CB -2.004 30.509 32.500 0.021 0.000 1.261 168 K HN 0.774 nan 8.250 nan 0.000 0.444 169 W N 2.755 124.024 121.300 -0.052 0.000 2.391 169 W HA 0.022 4.682 4.660 0.000 0.000 0.339 169 W C 0.142 176.608 176.519 -0.088 0.000 1.252 169 W CA 1.036 58.331 57.345 -0.083 0.000 1.304 169 W CB 0.448 29.844 29.460 -0.107 0.000 1.179 169 W HN -0.015 nan 8.180 nan 0.000 0.567 170 K N 4.080 123.717 120.400 -1.272 0.000 2.508 170 K HA 0.132 4.452 4.320 0.000 0.000 0.260 170 K C -0.654 174.796 176.600 -1.916 0.000 0.949 170 K CA -1.149 54.393 56.287 -1.242 0.000 0.834 170 K CB 1.689 33.842 32.500 -0.578 0.000 1.365 170 K HN 0.327 nan 8.250 nan 0.000 0.437 171 E N 0.414 119.821 120.200 -1.321 0.000 2.568 171 E HA -0.082 4.268 4.350 0.000 0.000 0.262 171 E C 0.875 177.176 176.600 -0.499 0.000 0.961 171 E CA 1.470 57.425 56.400 -0.742 0.000 0.945 171 E CB 0.281 29.824 29.700 -0.260 0.000 0.924 171 E HN 0.914 nan 8.360 nan 0.000 0.467 172 G N 2.772 111.413 108.800 -0.265 0.000 2.175 172 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 172 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 172 G C 0.148 174.955 174.900 -0.155 0.000 0.982 172 G CA 0.325 45.333 45.100 -0.153 0.000 0.641 172 G HN 0.516 nan 8.290 nan 0.000 0.527 173 E N 0.144 120.188 120.200 -0.260 0.000 2.239 173 E HA 0.663 5.013 4.350 0.000 0.000 0.261 173 E C 0.593 177.253 176.600 0.100 0.000 1.016 173 E CA -0.399 55.918 56.400 -0.138 0.000 0.882 173 E CB 1.325 30.854 29.700 -0.285 0.000 1.190 173 E HN 0.623 nan 8.360 nan 0.000 0.415 174 A N 1.214 124.090 122.820 0.093 0.000 2.477 174 A HA 0.267 4.587 4.320 0.000 0.000 0.246 174 A C 0.354 178.038 177.584 0.167 0.000 1.078 174 A CA -0.048 52.056 52.037 0.111 0.000 0.770 174 A CB -0.122 18.915 19.000 0.061 0.000 1.011 174 A HN 0.592 nan 8.150 nan 0.000 0.494 175 T N 0.182 114.782 114.554 0.077 0.000 2.919 175 T HA 0.735 5.085 4.350 0.000 0.000 0.282 175 T C -0.195 174.501 174.700 -0.007 0.000 1.020 175 T CA -0.814 61.265 62.100 -0.035 0.000 0.994 175 T CB 0.734 69.516 68.868 -0.144 0.000 1.180 175 T HN 0.437 nan 8.240 nan 0.000 0.566 176 L N 0.593 121.800 121.223 -0.028 0.000 2.334 176 L HA 0.702 5.042 4.340 0.000 0.000 0.276 176 L C -0.078 176.794 176.870 0.004 0.000 1.014 176 L CA -1.417 53.421 54.840 -0.003 0.000 0.815 176 L CB 1.864 43.920 42.059 -0.004 0.000 1.268 176 L HN 0.960 nan 8.230 nan 0.000 0.428 177 A N 3.712 126.539 122.820 0.012 0.000 2.511 177 A HA 0.648 4.968 4.320 0.000 0.000 0.340 177 A C -2.421 175.171 177.584 0.014 0.000 1.396 177 A CA -1.427 50.619 52.037 0.016 0.000 0.887 177 A CB -0.154 18.858 19.000 0.020 0.000 1.145 177 A HN 0.394 nan 8.150 nan 0.000 0.497 178 P HA 0.203 nan 4.420 nan 0.000 0.264 178 P C 0.037 177.343 177.300 0.011 0.000 1.183 178 P CA 0.744 63.851 63.100 0.011 0.000 0.763 178 P CB 0.674 32.381 31.700 0.011 0.000 0.807 179 S N 1.321 117.027 115.700 0.010 0.000 2.578 179 S HA 0.187 4.657 4.470 0.000 0.000 0.272 179 S C 0.350 174.955 174.600 0.009 0.000 1.145 179 S CA -0.918 57.288 58.200 0.010 0.000 0.835 179 S CB 0.440 63.646 63.200 0.010 0.000 1.104 179 S HN 0.314 nan 8.310 nan 0.000 0.458 180 L N 0.992 122.219 121.223 0.008 0.000 2.042 180 L HA -0.100 4.240 4.340 0.000 0.000 0.210 180 L C 2.257 179.131 176.870 0.007 0.000 1.076 180 L CA 2.458 57.302 54.840 0.007 0.000 0.749 180 L CB -0.408 41.655 42.059 0.007 0.000 0.893 180 L HN 1.000 nan 8.230 nan 0.000 0.432 181 D N -0.264 120.141 120.400 0.008 0.000 2.144 181 D HA -0.220 4.420 4.640 0.000 0.000 0.199 181 D C 2.221 178.526 176.300 0.008 0.000 0.984 181 D CA 1.228 55.232 54.000 0.008 0.000 0.834 181 D CB 0.041 40.846 40.800 0.008 0.000 0.955 181 D HN 0.443 nan 8.370 nan 0.000 0.465 182 L N 0.721 121.950 121.223 0.009 0.000 2.291 182 L HA -0.027 4.313 4.340 0.000 0.000 0.214 182 L C 0.525 177.400 176.870 0.009 0.000 1.120 182 L CA 0.107 54.953 54.840 0.009 0.000 0.799 182 L CB 0.215 42.279 42.059 0.010 0.000 0.925 182 L HN -0.164 nan 8.230 nan 0.000 0.446 183 V N 1.380 121.299 119.914 0.008 0.000 2.486 183 V HA 0.019 4.139 4.120 0.000 0.000 0.290 183 V C 1.370 177.468 176.094 0.008 0.000 0.991 183 V CA 1.335 63.640 62.300 0.008 0.000 1.142 183 V CB -0.201 31.626 31.823 0.007 0.000 0.926 183 V HN 0.700 nan 8.190 nan 0.000 0.472 184 G N 4.584 113.389 108.800 0.008 0.000 2.199 184 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 184 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 184 G C 0.855 175.760 174.900 0.008 0.000 0.982 184 G CA 0.448 45.552 45.100 0.007 0.000 0.632 184 G HN 0.642 nan 8.290 nan 0.000 0.529 185 K N -0.265 120.139 120.400 0.008 0.000 2.379 185 K HA 0.385 4.705 4.320 0.000 0.000 0.194 185 K C 1.375 177.980 176.600 0.009 0.000 1.031 185 K CA 0.027 56.319 56.287 0.008 0.000 1.037 185 K CB 0.382 32.887 32.500 0.008 0.000 0.824 185 K HN 0.489 nan 8.250 nan 0.000 0.516 186 I N 0.000 120.576 120.570 0.010 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.306 61.300 0.011 0.000 1.566 186 I CB 0.000 38.007 38.000 0.012 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494