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 1yau_1_J DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.747 174.700 0.079 0.000 1.109 1 T CA 0.000 62.142 62.100 0.071 0.000 1.349 1 T CB 0.000 68.910 68.868 0.070 0.000 0.612 2 T N 2.311 116.903 114.554 0.065 0.000 2.879 2 T HA 0.786 5.136 4.350 -0.000 0.000 0.290 2 T C -0.325 174.400 174.700 0.042 0.000 0.993 2 T CA -0.819 61.318 62.100 0.063 0.000 0.975 2 T CB 1.701 70.608 68.868 0.064 0.000 0.981 2 T HN 0.888 nan 8.240 nan 0.000 0.439 3 T N -0.410 114.167 114.554 0.038 0.000 2.906 3 T HA 0.862 5.212 4.350 -0.000 0.000 0.295 3 T C -1.154 173.545 174.700 -0.000 0.000 1.075 3 T CA -0.832 61.283 62.100 0.025 0.000 1.005 3 T CB 2.030 70.926 68.868 0.047 0.000 1.136 3 T HN 0.595 nan 8.240 nan 0.000 0.498 4 V N 0.315 120.223 119.914 -0.011 0.000 3.087 4 V HA 0.916 5.036 4.120 -0.000 0.000 0.306 4 V C -0.566 175.522 176.094 -0.009 0.000 1.187 4 V CA 0.085 62.360 62.300 -0.042 0.000 0.999 4 V CB 2.024 33.795 31.823 -0.087 0.000 1.049 4 V HN 1.551 nan 8.190 nan 0.000 0.431 5 G N 5.023 113.822 108.800 -0.001 0.000 2.662 5 G HA2 0.726 4.686 3.960 -0.000 0.000 0.302 5 G HA3 0.726 4.686 3.960 -0.000 0.000 0.302 5 G C -1.309 173.613 174.900 0.036 0.000 1.389 5 G CA -0.366 44.751 45.100 0.028 0.000 0.998 5 G HN 1.415 nan 8.290 nan 0.000 0.502 6 I N -0.131 120.470 120.570 0.051 0.000 2.689 6 I HA 0.838 5.008 4.170 -0.000 0.000 0.299 6 I C -0.092 176.088 176.117 0.105 0.000 1.059 6 I CA -0.908 60.449 61.300 0.095 0.000 1.055 6 I CB 2.733 40.816 38.000 0.139 0.000 1.243 6 I HN 0.501 nan 8.210 nan 0.000 0.425 7 T N 4.079 118.705 114.554 0.121 0.000 2.875 7 T HA 0.732 5.082 4.350 -0.000 0.000 0.284 7 T C -0.312 174.490 174.700 0.170 0.000 0.995 7 T CA -0.633 61.525 62.100 0.097 0.000 1.060 7 T CB 1.682 70.568 68.868 0.029 0.000 0.967 7 T HN 0.626 nan 8.240 nan 0.000 0.476 8 L N 1.236 122.512 121.223 0.089 0.000 2.235 8 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 8 L C 1.449 178.330 176.870 0.017 0.000 1.025 8 L CA -1.471 53.404 54.840 0.057 0.000 0.836 8 L CB 1.072 43.145 42.059 0.023 0.000 1.395 8 L HN 0.503 nan 8.230 nan 0.000 0.443 9 K N 0.364 120.763 120.400 -0.001 0.000 2.052 9 K HA -0.176 4.144 4.320 -0.000 0.000 0.215 9 K C 0.467 177.054 176.600 -0.022 0.000 1.053 9 K CA 1.894 58.173 56.287 -0.013 0.000 0.934 9 K CB -0.124 32.366 32.500 -0.017 0.000 0.717 9 K HN 0.478 nan 8.250 nan 0.000 0.450 10 D N -1.689 118.701 120.400 -0.017 0.000 2.673 10 D HA 0.294 4.934 4.640 -0.000 0.000 0.278 10 D C -1.028 175.266 176.300 -0.009 0.000 1.393 10 D CA 0.077 54.065 54.000 -0.020 0.000 0.805 10 D CB 0.838 41.628 40.800 -0.017 0.000 1.110 10 D HN 0.139 nan 8.370 nan 0.000 0.476 11 A N 0.054 122.873 122.820 -0.002 0.000 2.572 11 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 11 A C -0.969 176.627 177.584 0.020 0.000 1.072 11 A CA -0.543 51.501 52.037 0.011 0.000 0.691 11 A CB 1.877 20.881 19.000 0.006 0.000 1.291 11 A HN -0.066 nan 8.150 nan 0.000 0.404 12 V N 1.939 121.872 119.914 0.031 0.000 2.555 12 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 12 V C -0.543 175.561 176.094 0.016 0.000 1.038 12 V CA -0.268 62.056 62.300 0.040 0.000 0.887 12 V CB 1.537 33.403 31.823 0.070 0.000 0.991 12 V HN 0.700 nan 8.190 nan 0.000 0.434 13 I N 5.239 125.820 120.570 0.018 0.000 2.436 13 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 13 I C -0.430 175.685 176.117 -0.003 0.000 1.010 13 I CA -0.262 61.031 61.300 -0.011 0.000 1.098 13 I CB 1.787 39.782 38.000 -0.007 0.000 1.266 13 I HN 0.435 nan 8.210 nan 0.000 0.434 14 M N 5.334 124.920 119.600 -0.024 0.000 2.535 14 M HA 0.870 5.350 4.480 -0.000 0.000 0.314 14 M C -0.677 175.610 176.300 -0.022 0.000 1.153 14 M CA -0.598 54.701 55.300 -0.001 0.000 0.924 14 M CB 2.624 35.248 32.600 0.038 0.000 1.710 14 M HN 0.653 nan 8.290 nan 0.000 0.451 15 A N 0.951 123.765 122.820 -0.010 0.000 2.604 15 A HA 0.916 5.236 4.320 -0.000 0.000 0.295 15 A C -0.814 176.765 177.584 -0.008 0.000 1.067 15 A CA -0.589 51.436 52.037 -0.020 0.000 0.683 15 A CB 1.835 20.817 19.000 -0.030 0.000 1.281 15 A HN 0.853 nan 8.150 nan 0.000 0.407 16 T N -1.425 113.122 114.554 -0.013 0.000 2.841 16 T HA 0.736 5.086 4.350 -0.000 0.000 0.296 16 T C -0.254 174.441 174.700 -0.008 0.000 1.166 16 T CA -0.218 61.881 62.100 -0.003 0.000 1.007 16 T CB 1.507 70.376 68.868 0.001 0.000 1.253 16 T HN 1.084 nan 8.240 nan 0.000 0.511 17 E N 0.913 121.115 120.200 0.003 0.000 3.466 17 E HA 0.621 4.971 4.350 -0.000 0.000 0.265 17 E C 0.445 177.048 176.600 0.006 0.000 1.291 17 E CA -0.875 55.526 56.400 0.002 0.000 1.226 17 E CB 0.546 30.251 29.700 0.008 0.000 1.404 17 E HN 0.605 nan 8.360 nan 0.000 0.697 18 R N -1.015 119.493 120.500 0.014 0.000 2.519 18 R HA 0.234 4.574 4.340 -0.000 0.000 0.375 18 R C -0.066 176.259 176.300 0.042 0.000 0.926 18 R CA -0.372 55.739 56.100 0.019 0.000 1.166 18 R CB 0.401 30.706 30.300 0.008 0.000 1.626 18 R HN 0.400 nan 8.270 nan 0.000 0.529 19 R N 1.593 122.120 120.500 0.045 0.000 2.438 19 R HA 0.281 4.621 4.340 -0.000 0.000 0.287 19 R C -0.714 175.630 176.300 0.073 0.000 1.077 19 R CA 0.043 56.178 56.100 0.059 0.000 1.034 19 R CB 0.891 31.220 30.300 0.048 0.000 0.993 19 R HN -0.208 nan 8.270 nan 0.000 0.459 20 V N 4.800 124.772 119.914 0.096 0.000 2.376 20 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 20 V C -0.048 176.095 176.094 0.083 0.000 1.015 20 V CA -0.680 61.684 62.300 0.106 0.000 0.834 20 V CB 1.470 33.398 31.823 0.175 0.000 1.001 20 V HN 1.015 nan 8.190 nan 0.000 0.428 21 T N 2.146 116.742 114.554 0.069 0.000 2.940 21 T HA 0.681 5.031 4.350 -0.000 0.000 0.288 21 T C -0.322 174.403 174.700 0.041 0.000 1.033 21 T CA -0.787 61.352 62.100 0.065 0.000 1.033 21 T CB 2.111 71.027 68.868 0.080 0.000 1.079 21 T HN 0.411 nan 8.240 nan 0.000 0.496 22 M N 2.399 122.021 119.600 0.036 0.000 2.016 22 M HA 0.297 4.777 4.480 -0.000 0.000 0.315 22 M C 0.062 176.418 176.300 0.093 0.000 0.930 22 M CA 0.103 55.415 55.300 0.020 0.000 0.899 22 M CB -0.634 31.914 32.600 -0.087 0.000 1.401 22 M HN 1.147 nan 8.290 nan 0.000 0.386 23 E N 1.506 121.753 120.200 0.078 0.000 3.211 23 E HA -0.389 3.961 4.350 -0.000 0.000 0.393 23 E C 0.506 177.167 176.600 0.100 0.000 1.515 23 E CA 2.699 59.150 56.400 0.085 0.000 1.385 23 E CB -0.677 29.073 29.700 0.084 0.000 1.616 23 E HN 0.951 nan 8.360 nan 0.000 0.489 24 N N 0.071 118.835 118.700 0.106 0.000 2.446 24 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 24 N C 0.387 175.974 175.510 0.129 0.000 1.054 24 N CA 0.220 53.321 53.050 0.085 0.000 0.905 24 N CB 0.061 38.571 38.487 0.039 0.000 0.973 24 N HN 0.118 nan 8.380 nan 0.000 0.448 25 F N 2.370 122.317 119.950 -0.006 0.000 2.466 25 F HA 0.331 4.858 4.527 -0.000 0.000 0.363 25 F C -0.098 175.686 175.800 -0.027 0.000 1.109 25 F CA -1.960 56.029 58.000 -0.018 0.000 1.161 25 F CB 0.053 39.041 39.000 -0.019 0.000 1.117 25 F HN -0.029 nan 8.300 nan 0.000 0.539 26 I N 8.739 129.560 120.570 0.419 0.000 2.357 26 I HA -0.040 4.130 4.170 -0.000 0.000 0.300 26 I C 1.174 177.387 176.117 0.161 0.000 1.159 26 I CA 0.200 61.627 61.300 0.212 0.000 1.339 26 I CB 0.335 38.401 38.000 0.111 0.000 1.458 26 I HN 0.716 nan 8.210 nan 0.000 0.577 27 M N 4.158 123.717 119.600 -0.069 0.000 2.123 27 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 27 M C 0.354 176.248 176.300 -0.678 0.000 1.069 27 M CA 1.424 56.451 55.300 -0.456 0.000 1.133 27 M CB -0.058 32.236 32.600 -0.510 0.000 1.356 27 M HN 0.446 nan 8.290 nan 0.000 0.415 28 H N -0.044 119.039 119.070 0.022 0.000 2.782 28 H HA 0.299 4.855 4.556 -0.000 0.000 0.347 28 H C -0.223 175.122 175.328 0.029 0.000 1.038 28 H CA -0.444 55.617 56.048 0.022 0.000 1.255 28 H CB 1.225 30.992 29.762 0.008 0.000 1.623 28 H HN 0.130 nan 8.280 nan 0.000 0.525 29 K N 1.041 121.510 120.400 0.116 0.000 2.365 29 K HA 0.010 4.330 4.320 -0.000 0.000 0.197 29 K C 0.695 177.334 176.600 0.066 0.000 1.042 29 K CA 0.395 56.726 56.287 0.073 0.000 0.987 29 K CB 0.744 33.274 32.500 0.050 0.000 0.779 29 K HN 0.341 nan 8.250 nan 0.000 0.484 30 N N 0.957 119.704 118.700 0.079 0.000 2.723 30 N HA 0.088 4.828 4.740 -0.000 0.000 0.290 30 N C -0.758 174.770 175.510 0.030 0.000 1.882 30 N CA -0.082 52.993 53.050 0.042 0.000 0.851 30 N CB 0.908 39.414 38.487 0.032 0.000 1.234 30 N HN 0.074 nan 8.380 nan 0.000 0.491 31 G N 0.649 109.471 108.800 0.036 0.000 2.580 31 G HA2 0.207 4.167 3.960 -0.000 0.000 0.278 31 G HA3 0.207 4.167 3.960 -0.000 0.000 0.278 31 G C -0.577 174.312 174.900 -0.018 0.000 1.212 31 G CA -0.319 44.789 45.100 0.013 0.000 0.939 31 G HN 0.303 nan 8.290 nan 0.000 0.513 32 K N -0.321 120.064 120.400 -0.026 0.000 2.323 32 K HA 0.424 4.744 4.320 -0.000 0.000 0.259 32 K C -0.058 176.463 176.600 -0.132 0.000 0.947 32 K CA -0.619 55.574 56.287 -0.157 0.000 0.819 32 K CB 1.033 33.377 32.500 -0.261 0.000 1.109 32 K HN 0.408 nan 8.250 nan 0.000 0.429 33 K N 3.217 123.502 120.400 -0.192 0.000 2.477 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.208 33 K C -0.719 175.878 176.600 -0.005 0.000 1.117 33 K CA -0.341 55.959 56.287 0.022 0.000 1.039 33 K CB 0.668 33.198 32.500 0.050 0.000 0.937 33 K HN 0.287 nan 8.250 nan 0.000 0.570 34 L N 0.598 121.609 121.223 -0.352 0.000 2.410 34 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 34 L C -1.758 174.863 176.870 -0.415 0.000 0.983 34 L CA -0.569 54.177 54.840 -0.157 0.000 0.822 34 L CB 1.000 43.021 42.059 -0.064 0.000 1.285 34 L HN -0.105 nan 8.230 nan 0.000 0.409 35 F N 2.341 122.343 119.950 0.087 0.000 2.591 35 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 35 F C -0.275 175.462 175.800 -0.106 0.000 1.098 35 F CA -0.543 57.456 58.000 -0.001 0.000 0.937 35 F CB 2.006 40.985 39.000 -0.035 0.000 1.250 35 F HN 0.518 nan 8.300 nan 0.000 0.447 36 Q N 3.652 123.307 119.800 -0.242 0.000 2.288 36 Q HA 0.420 4.760 4.340 -0.000 0.000 0.258 36 Q C 0.242 176.111 176.000 -0.219 0.000 0.957 36 Q CA -0.094 55.314 55.803 -0.659 0.000 0.919 36 Q CB 0.919 28.950 28.738 -1.178 0.000 1.185 36 Q HN 0.858 nan 8.270 nan 0.000 0.408 37 I N -0.606 119.878 120.570 -0.143 0.000 4.227 37 I HA 0.536 4.706 4.170 -0.000 0.000 0.334 37 I C -0.277 175.796 176.117 -0.073 0.000 1.341 37 I CA -0.289 60.964 61.300 -0.078 0.000 1.123 37 I CB 0.735 38.712 38.000 -0.039 0.000 1.097 37 I HN 0.417 nan 8.210 nan 0.000 0.399 38 D N -0.222 120.125 120.400 -0.090 0.000 2.713 38 D HA 0.240 4.880 4.640 -0.000 0.000 0.306 38 D C 0.702 176.936 176.300 -0.110 0.000 1.299 38 D CA -0.002 53.961 54.000 -0.063 0.000 0.823 38 D CB 1.737 42.535 40.800 -0.003 0.000 1.353 38 D HN -0.121 nan 8.370 nan 0.000 0.447 39 T N -0.160 114.311 114.554 -0.137 0.000 2.665 39 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 39 T C 0.932 175.319 174.700 -0.522 0.000 1.035 39 T CA 1.629 63.510 62.100 -0.365 0.000 1.151 39 T CB -0.322 68.273 68.868 -0.454 0.000 0.862 39 T HN 0.389 nan 8.240 nan 0.000 0.438 40 Y N 1.148 121.502 120.300 0.089 0.000 2.720 40 Y HA 0.392 4.942 4.550 -0.000 0.000 0.268 40 Y C 0.206 176.199 175.900 0.155 0.000 1.142 40 Y CA -0.692 57.486 58.100 0.130 0.000 1.193 40 Y CB 0.151 38.673 38.460 0.105 0.000 1.176 40 Y HN 0.005 nan 8.280 nan 0.000 0.542 41 T N -0.153 114.528 114.554 0.211 0.000 2.928 41 T HA 0.678 5.028 4.350 -0.000 0.000 0.296 41 T C 0.174 174.975 174.700 0.168 0.000 1.000 41 T CA -0.812 61.400 62.100 0.187 0.000 0.989 41 T CB 1.729 70.663 68.868 0.111 0.000 1.005 41 T HN 0.340 nan 8.240 nan 0.000 0.442 42 G N 1.722 110.681 108.800 0.265 0.000 2.498 42 G HA2 0.784 4.744 3.960 -0.000 0.000 0.312 42 G HA3 0.784 4.744 3.960 -0.000 0.000 0.312 42 G C -1.352 173.673 174.900 0.210 0.000 1.230 42 G CA -0.804 44.482 45.100 0.310 0.000 0.968 42 G HN 0.719 nan 8.290 nan 0.000 0.481 43 M N 1.300 121.025 119.600 0.208 0.000 2.446 43 M HA 0.534 5.014 4.480 -0.000 0.000 0.294 43 M C -0.256 176.172 176.300 0.213 0.000 1.158 43 M CA -0.638 54.763 55.300 0.169 0.000 0.899 43 M CB 2.425 35.087 32.600 0.104 0.000 1.687 43 M HN 0.721 nan 8.290 nan 0.000 0.455 44 T N 2.432 117.084 114.554 0.164 0.000 2.945 44 T HA 0.803 5.153 4.350 -0.000 0.000 0.286 44 T C -0.366 174.417 174.700 0.139 0.000 1.025 44 T CA -0.819 61.379 62.100 0.163 0.000 1.039 44 T CB 1.243 70.177 68.868 0.110 0.000 1.068 44 T HN 0.702 nan 8.240 nan 0.000 0.497 45 I N -0.778 119.883 120.570 0.151 0.000 2.545 45 I HA 0.907 5.077 4.170 -0.000 0.000 0.292 45 I C -0.676 175.498 176.117 0.095 0.000 1.040 45 I CA -1.494 59.872 61.300 0.110 0.000 1.068 45 I CB 1.754 39.824 38.000 0.116 0.000 1.251 45 I HN 0.983 nan 8.210 nan 0.000 0.424 46 A N 3.688 126.552 122.820 0.073 0.000 2.556 46 A HA 1.031 5.351 4.320 -0.000 0.000 0.294 46 A C 0.048 177.668 177.584 0.060 0.000 1.091 46 A CA -0.144 51.935 52.037 0.069 0.000 0.704 46 A CB 1.208 20.250 19.000 0.070 0.000 1.300 46 A HN 2.068 nan 8.150 nan 0.000 0.406 47 G N -0.882 107.953 108.800 0.058 0.000 2.451 47 G HA2 0.306 4.266 3.960 -0.000 0.000 0.208 47 G HA3 0.306 4.266 3.960 -0.000 0.000 0.208 47 G C -0.667 174.262 174.900 0.048 0.000 1.248 47 G CA -0.165 44.966 45.100 0.052 0.000 0.989 47 G HN 2.018 nan 8.290 nan 0.000 0.559 48 L N 1.239 122.489 121.223 0.045 0.000 2.418 48 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 48 L C 1.858 178.747 176.870 0.032 0.000 1.135 48 L CA 0.693 55.556 54.840 0.037 0.000 0.870 48 L CB 1.144 43.224 42.059 0.035 0.000 1.154 48 L HN 0.733 nan 8.230 nan 0.000 0.462 49 V N 5.411 125.341 119.914 0.028 0.000 2.255 49 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 49 V C 2.196 178.289 176.094 -0.002 0.000 1.051 49 V CA 2.216 64.529 62.300 0.021 0.000 1.018 49 V CB -1.445 30.393 31.823 0.025 0.000 0.641 49 V HN 1.044 nan 8.190 nan 0.000 0.445 50 G N -0.312 108.486 108.800 -0.003 0.000 2.476 50 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 50 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 50 G C 1.245 176.134 174.900 -0.018 0.000 1.164 50 G CA 1.214 46.303 45.100 -0.017 0.000 0.768 50 G HN 0.504 nan 8.290 nan 0.000 0.560 51 D N 0.924 121.338 120.400 0.024 0.000 2.104 51 D HA -0.056 4.584 4.640 -0.000 0.000 0.194 51 D C 2.834 179.129 176.300 -0.010 0.000 0.994 51 D CA 1.446 55.504 54.000 0.096 0.000 0.830 51 D CB -0.546 40.355 40.800 0.169 0.000 0.959 51 D HN 0.313 nan 8.370 nan 0.000 0.452 52 A N 0.527 123.326 122.820 -0.035 0.000 1.930 52 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 52 A C 2.108 179.581 177.584 -0.185 0.000 1.175 52 A CA 1.278 53.260 52.037 -0.091 0.000 0.627 52 A CB -0.504 18.482 19.000 -0.024 0.000 0.815 52 A HN 0.225 nan 8.150 nan 0.000 0.443 53 Q N -0.547 119.156 119.800 -0.163 0.000 2.079 53 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 53 Q C 2.126 177.954 176.000 -0.287 0.000 0.974 53 Q CA 1.471 57.137 55.803 -0.229 0.000 0.840 53 Q CB -0.355 28.302 28.738 -0.136 0.000 0.898 53 Q HN 0.464 nan 8.270 nan 0.000 0.430 54 V N 1.397 121.141 119.914 -0.284 0.000 2.287 54 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 54 V C 2.214 177.896 176.094 -0.687 0.000 1.053 54 V CA 1.677 63.693 62.300 -0.472 0.000 1.027 54 V CB -0.504 31.078 31.823 -0.402 0.000 0.646 54 V HN 0.355 nan 8.190 nan 0.000 0.447 55 L N -0.669 120.232 121.223 -0.537 0.000 2.046 55 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 55 L C 2.452 179.136 176.870 -0.311 0.000 1.077 55 L CA 1.161 55.725 54.840 -0.460 0.000 0.747 55 L CB -0.706 41.099 42.059 -0.424 0.000 0.896 55 L HN 0.211 nan 8.230 nan 0.000 0.432 56 V N -0.120 119.579 119.914 -0.358 0.000 2.287 56 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 56 V C 2.618 178.550 176.094 -0.270 0.000 1.053 56 V CA 1.825 63.887 62.300 -0.396 0.000 1.027 56 V CB -0.675 30.686 31.823 -0.770 0.000 0.646 56 V HN 0.424 nan 8.190 nan 0.000 0.447 57 R N -1.210 119.144 120.500 -0.243 0.000 2.081 57 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 57 R C 2.352 178.693 176.300 0.068 0.000 1.131 57 R CA 1.895 57.938 56.100 -0.095 0.000 0.960 57 R CB -0.464 29.791 30.300 -0.074 0.000 0.856 57 R HN 0.587 nan 8.270 nan 0.000 0.436 58 Y N -0.299 119.924 120.300 -0.129 0.000 2.242 58 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 58 Y C 2.553 178.388 175.900 -0.108 0.000 1.137 58 Y CA 0.056 58.092 58.100 -0.107 0.000 1.181 58 Y CB 0.022 38.407 38.460 -0.124 0.000 0.989 58 Y HN 0.014 nan 8.280 nan 0.000 0.527 59 M N 0.459 120.078 119.600 0.032 0.000 2.077 59 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 59 M C 1.936 178.215 176.300 -0.036 0.000 1.070 59 M CA 1.563 56.844 55.300 -0.033 0.000 1.125 59 M CB -1.047 31.510 32.600 -0.072 0.000 1.339 59 M HN 0.109 nan 8.290 nan 0.000 0.409 60 K N 0.120 120.492 120.400 -0.047 0.000 2.044 60 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 60 K C 2.090 178.679 176.600 -0.019 0.000 1.049 60 K CA 1.723 57.986 56.287 -0.041 0.000 0.927 60 K CB -0.324 32.145 32.500 -0.051 0.000 0.713 60 K HN 0.324 nan 8.250 nan 0.000 0.443 61 A N 1.229 124.046 122.820 -0.004 0.000 1.873 61 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 61 A C 2.101 179.683 177.584 -0.003 0.000 1.186 61 A CA 1.826 53.863 52.037 -0.001 0.000 0.616 61 A CB -0.419 18.585 19.000 0.006 0.000 0.823 61 A HN 0.296 nan 8.150 nan 0.000 0.442 62 E N 0.357 120.552 120.200 -0.009 0.000 2.106 62 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 62 E C 1.810 178.426 176.600 0.026 0.000 0.984 62 E CA 1.097 57.495 56.400 -0.003 0.000 0.806 62 E CB -0.385 29.297 29.700 -0.029 0.000 0.750 62 E HN 0.572 nan 8.360 nan 0.000 0.458 63 L N 0.307 121.530 121.223 0.001 0.000 2.156 63 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 63 L C 2.595 179.502 176.870 0.063 0.000 1.095 63 L CA 1.543 56.389 54.840 0.010 0.000 0.770 63 L CB -0.537 41.504 42.059 -0.029 0.000 0.914 63 L HN 0.306 nan 8.230 nan 0.000 0.439 64 E N 0.934 121.155 120.200 0.034 0.000 2.046 64 E HA -0.252 4.098 4.350 -0.000 0.000 0.190 64 E C 2.276 178.904 176.600 0.047 0.000 0.982 64 E CA 0.874 57.294 56.400 0.033 0.000 0.800 64 E CB -0.012 29.693 29.700 0.008 0.000 0.756 64 E HN 0.250 nan 8.360 nan 0.000 0.449 65 L N 0.549 121.799 121.223 0.044 0.000 1.990 65 L HA -0.238 4.101 4.340 -0.000 0.000 0.213 65 L C 2.345 179.256 176.870 0.068 0.000 1.072 65 L CA 2.198 57.062 54.840 0.041 0.000 0.755 65 L CB -0.975 41.100 42.059 0.028 0.000 0.889 65 L HN 0.329 nan 8.230 nan 0.000 0.432 66 Y N 0.175 120.461 120.300 -0.022 0.000 2.207 66 Y HA -0.295 4.255 4.550 -0.000 0.000 0.287 66 Y C 2.874 178.768 175.900 -0.009 0.000 1.156 66 Y CA 2.283 60.373 58.100 -0.018 0.000 1.182 66 Y CB -0.257 38.191 38.460 -0.021 0.000 0.979 66 Y HN 0.235 nan 8.280 nan 0.000 0.521 67 R N -0.373 120.239 120.500 0.186 0.000 2.066 67 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 67 R C 1.953 178.261 176.300 0.013 0.000 1.131 67 R CA 1.561 57.730 56.100 0.115 0.000 0.955 67 R CB -0.459 29.908 30.300 0.113 0.000 0.851 67 R HN 0.357 nan 8.270 nan 0.000 0.432 68 L N 1.493 122.719 121.223 0.005 0.000 2.042 68 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 68 L C 2.446 179.283 176.870 -0.054 0.000 1.076 68 L CA 1.787 56.616 54.840 -0.018 0.000 0.749 68 L CB -1.001 41.051 42.059 -0.012 0.000 0.893 68 L HN 0.261 nan 8.230 nan 0.000 0.432 69 Q N -1.389 118.356 119.800 -0.092 0.000 2.123 69 Q HA -0.147 4.193 4.340 -0.000 0.000 0.199 69 Q C 2.163 178.048 176.000 -0.191 0.000 0.966 69 Q CA 1.218 56.938 55.803 -0.139 0.000 0.845 69 Q CB 0.033 28.669 28.738 -0.171 0.000 0.907 69 Q HN 0.247 nan 8.270 nan 0.000 0.439 70 R N -0.280 120.053 120.500 -0.278 0.000 2.265 70 R HA 0.168 4.508 4.340 -0.000 0.000 0.194 70 R C 0.110 176.339 176.300 -0.119 0.000 0.931 70 R CA 0.144 56.079 56.100 -0.275 0.000 1.032 70 R CB 0.360 30.348 30.300 -0.520 0.000 0.980 70 R HN 0.054 nan 8.270 nan 0.000 0.497 71 R N -1.055 119.402 120.500 -0.071 0.000 3.863 71 R HA -0.145 4.195 4.340 -0.000 0.000 0.313 71 R C -0.790 175.520 176.300 0.016 0.000 1.202 71 R CA 1.091 57.180 56.100 -0.017 0.000 0.852 71 R CB -2.193 28.096 30.300 -0.019 0.000 1.292 71 R HN 0.222 nan 8.270 nan 0.000 0.519 72 V N -4.216 115.720 119.914 0.036 0.000 3.114 72 V HA 0.508 4.628 4.120 -0.000 0.000 0.308 72 V C -0.012 176.183 176.094 0.169 0.000 1.168 72 V CA -1.397 60.959 62.300 0.094 0.000 1.015 72 V CB 2.344 34.220 31.823 0.089 0.000 1.050 72 V HN 0.154 nan 8.190 nan 0.000 0.433 73 N N 1.878 120.687 118.700 0.181 0.000 2.518 73 N HA 0.392 5.132 4.740 -0.000 0.000 0.266 73 N C -0.082 175.551 175.510 0.206 0.000 1.196 73 N CA -0.266 52.904 53.050 0.200 0.000 0.947 73 N CB 0.757 39.365 38.487 0.202 0.000 1.098 73 N HN 0.918 nan 8.380 nan 0.000 0.450 74 M N 2.877 122.548 119.600 0.119 0.000 2.284 74 M HA 0.100 4.580 4.480 -0.000 0.000 0.351 74 M C -2.179 174.073 176.300 -0.079 0.000 1.443 74 M CA -1.011 54.180 55.300 -0.182 0.000 1.031 74 M CB 0.494 32.739 32.600 -0.592 0.000 1.893 74 M HN 0.333 nan 8.290 nan 0.000 0.456 75 P HA -0.022 nan 4.420 nan 0.000 0.269 75 P C 0.575 177.807 177.300 -0.112 0.000 1.215 75 P CA -0.358 62.715 63.100 -0.045 0.000 0.780 75 P CB 0.351 32.025 31.700 -0.043 0.000 0.898 76 I N 1.392 121.923 120.570 -0.065 0.000 2.286 76 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 76 I C 1.987 177.889 176.117 -0.358 0.000 1.115 76 I CA 1.694 62.945 61.300 -0.082 0.000 1.392 76 I CB -1.369 36.724 38.000 0.155 0.000 1.065 76 I HN 0.565 nan 8.210 nan 0.000 0.418 77 E N 0.974 120.926 120.200 -0.413 0.000 2.150 77 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 77 E C 2.307 178.613 176.600 -0.489 0.000 0.985 77 E CA 1.092 57.106 56.400 -0.642 0.000 0.814 77 E CB 0.125 29.657 29.700 -0.280 0.000 0.752 77 E HN 0.446 nan 8.360 nan 0.000 0.466 78 A N 0.316 122.945 122.820 -0.319 0.000 1.930 78 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 78 A C 2.323 179.724 177.584 -0.305 0.000 1.175 78 A CA 1.119 52.992 52.037 -0.273 0.000 0.627 78 A CB -0.432 18.417 19.000 -0.253 0.000 0.815 78 A HN 0.206 nan 8.150 nan 0.000 0.443 79 V N -0.254 119.470 119.914 -0.317 0.000 2.427 79 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 79 V C 3.002 178.934 176.094 -0.271 0.000 1.051 79 V CA 1.862 64.004 62.300 -0.264 0.000 1.048 79 V CB -1.086 30.621 31.823 -0.194 0.000 0.666 79 V HN 0.603 nan 8.190 nan 0.000 0.456 80 A N -0.319 122.255 122.820 -0.409 0.000 1.929 80 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 80 A C 2.394 179.811 177.584 -0.279 0.000 1.176 80 A CA 2.218 54.008 52.037 -0.412 0.000 0.628 80 A CB -0.843 17.633 19.000 -0.873 0.000 0.816 80 A HN 0.488 nan 8.150 nan 0.000 0.444 81 T N 0.301 114.685 114.554 -0.284 0.000 2.746 81 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 81 T C 1.842 176.463 174.700 -0.131 0.000 1.039 81 T CA 1.469 63.464 62.100 -0.176 0.000 1.142 81 T CB -0.408 68.362 68.868 -0.163 0.000 0.866 81 T HN 0.306 nan 8.240 nan 0.000 0.444 82 L N 1.053 122.185 121.223 -0.150 0.000 1.990 82 L HA -0.046 4.294 4.340 -0.000 0.000 0.213 82 L C 2.226 179.040 176.870 -0.094 0.000 1.072 82 L CA 1.696 56.466 54.840 -0.118 0.000 0.755 82 L CB -0.827 41.146 42.059 -0.143 0.000 0.889 82 L HN 0.242 nan 8.230 nan 0.000 0.432 83 L N -1.167 119.990 121.223 -0.109 0.000 2.046 83 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 83 L C 2.754 179.587 176.870 -0.061 0.000 1.077 83 L CA 1.576 56.362 54.840 -0.089 0.000 0.747 83 L CB -0.657 41.344 42.059 -0.097 0.000 0.896 83 L HN 0.494 nan 8.230 nan 0.000 0.432 84 S N 0.115 115.776 115.700 -0.065 0.000 2.359 84 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 84 S C 1.871 176.455 174.600 -0.028 0.000 1.035 84 S CA 1.731 59.906 58.200 -0.042 0.000 1.018 84 S CB -0.247 62.922 63.200 -0.052 0.000 0.876 84 S HN 0.435 nan 8.310 nan 0.000 0.448 85 N N 1.189 119.869 118.700 -0.034 0.000 2.069 85 N HA -0.050 4.690 4.740 -0.000 0.000 0.191 85 N C 1.859 177.371 175.510 0.004 0.000 1.031 85 N CA 1.702 54.741 53.050 -0.018 0.000 0.852 85 N CB -0.567 37.905 38.487 -0.025 0.000 1.018 85 N HN 0.513 nan 8.380 nan 0.000 0.423 86 M N 0.342 119.947 119.600 0.008 0.000 2.108 86 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 86 M C 1.923 178.295 176.300 0.120 0.000 1.066 86 M CA 1.333 56.666 55.300 0.055 0.000 1.107 86 M CB -0.215 32.403 32.600 0.029 0.000 1.356 86 M HN 0.087 nan 8.290 nan 0.000 0.406 87 L N -1.005 120.272 121.223 0.090 0.000 2.162 87 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 87 L C 2.336 179.246 176.870 0.067 0.000 1.086 87 L CA 0.821 55.750 54.840 0.147 0.000 0.778 87 L CB -1.031 41.087 42.059 0.099 0.000 0.928 87 L HN 0.470 nan 8.230 nan 0.000 0.446 88 N N 0.734 119.445 118.700 0.019 0.000 2.166 88 N HA -0.229 4.511 4.740 -0.000 0.000 0.186 88 N C 1.821 177.315 175.510 -0.027 0.000 1.019 88 N CA 1.296 54.331 53.050 -0.026 0.000 0.856 88 N CB 0.119 38.588 38.487 -0.030 0.000 0.993 88 N HN 0.396 nan 8.380 nan 0.000 0.426 89 Q N -0.016 119.790 119.800 0.011 0.000 2.234 89 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 89 Q C 1.325 177.335 176.000 0.015 0.000 0.980 89 Q CA 1.262 57.075 55.803 0.018 0.000 0.869 89 Q CB 0.195 28.954 28.738 0.036 0.000 0.912 89 Q HN 0.407 nan 8.270 nan 0.000 0.436 90 V N -2.263 117.660 119.914 0.014 0.000 2.940 90 V HA 0.172 4.292 4.120 -0.000 0.000 0.366 90 V C 1.032 177.091 176.094 -0.059 0.000 1.353 90 V CA -0.181 62.110 62.300 -0.015 0.000 1.232 90 V CB 0.050 31.846 31.823 -0.044 0.000 1.278 90 V HN 0.216 nan 8.190 nan 0.000 0.546 91 K N -0.333 119.994 120.400 -0.122 0.000 2.209 91 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 91 K C 1.430 177.878 176.600 -0.254 0.000 1.048 91 K CA 1.873 58.027 56.287 -0.221 0.000 0.940 91 K CB -0.544 31.752 32.500 -0.339 0.000 0.729 91 K HN 0.562 nan 8.250 nan 0.000 0.451 92 Y N 0.419 120.712 120.300 -0.012 0.000 2.523 92 Y HA 0.233 4.783 4.550 -0.000 0.000 0.279 92 Y C 1.080 176.961 175.900 -0.032 0.000 1.139 92 Y CA -0.074 58.016 58.100 -0.017 0.000 1.296 92 Y CB 0.424 38.876 38.460 -0.012 0.000 1.045 92 Y HN -0.047 nan 8.280 nan 0.000 0.538 93 M N 2.197 121.824 119.600 0.045 0.000 2.944 93 M HA 0.260 4.740 4.480 -0.000 0.000 0.235 93 M C -2.741 173.488 176.300 -0.118 0.000 1.188 93 M CA -1.575 53.709 55.300 -0.026 0.000 0.688 93 M CB 0.882 33.462 32.600 -0.033 0.000 1.406 93 M HN -0.179 nan 8.290 nan 0.000 0.479 94 P HA 0.102 nan 4.420 nan 0.000 0.274 94 P C -1.195 175.999 177.300 -0.177 0.000 1.237 94 P CA -0.077 62.959 63.100 -0.106 0.000 0.793 94 P CB 0.496 32.178 31.700 -0.030 0.000 0.977 95 Y N 0.667 120.958 120.300 -0.015 0.000 2.496 95 Y HA 0.125 4.675 4.550 -0.000 0.000 0.334 95 Y C 1.512 177.402 175.900 -0.016 0.000 1.080 95 Y CA 0.088 58.176 58.100 -0.021 0.000 1.355 95 Y CB -0.097 38.345 38.460 -0.030 0.000 1.193 95 Y HN 0.089 nan 8.280 nan 0.000 0.523 96 M N 6.291 125.957 119.600 0.110 0.000 3.213 96 M HA 0.302 4.782 4.480 -0.000 0.000 0.275 96 M C -0.826 175.519 176.300 0.074 0.000 1.424 96 M CA -0.294 55.048 55.300 0.069 0.000 1.561 96 M CB -0.549 32.074 32.600 0.039 0.000 1.109 96 M HN 0.475 nan 8.290 nan 0.000 0.552 97 V N -0.818 119.143 119.914 0.079 0.000 3.159 97 V HA 0.626 4.746 4.120 -0.000 0.000 0.308 97 V C -1.237 174.888 176.094 0.052 0.000 1.190 97 V CA -0.920 61.416 62.300 0.060 0.000 1.037 97 V CB 2.388 34.238 31.823 0.046 0.000 1.060 97 V HN 0.585 nan 8.190 nan 0.000 0.437 98 Q N 1.442 121.272 119.800 0.050 0.000 2.356 98 Q HA 0.790 5.130 4.340 -0.000 0.000 0.270 98 Q C -1.593 174.439 176.000 0.053 0.000 1.058 98 Q CA -0.627 55.207 55.803 0.053 0.000 0.802 98 Q CB 2.684 31.459 28.738 0.062 0.000 1.303 98 Q HN 0.761 nan 8.270 nan 0.000 0.444 99 L N 2.782 124.036 121.223 0.052 0.000 2.370 99 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 99 L C -0.954 175.962 176.870 0.077 0.000 1.002 99 L CA -0.851 54.021 54.840 0.053 0.000 0.818 99 L CB 1.669 43.742 42.059 0.024 0.000 1.325 99 L HN 0.385 nan 8.230 nan 0.000 0.418 100 L N 2.745 124.022 121.223 0.089 0.000 2.329 100 L HA 0.685 5.024 4.340 -0.000 0.000 0.279 100 L C -0.826 176.118 176.870 0.123 0.000 1.014 100 L CA -0.899 54.007 54.840 0.110 0.000 0.814 100 L CB 2.277 44.397 42.059 0.100 0.000 1.257 100 L HN 0.247 nan 8.230 nan 0.000 0.424 101 V N 1.557 121.566 119.914 0.158 0.000 2.531 101 V HA 0.793 4.913 4.120 -0.000 0.000 0.301 101 V C 0.171 176.401 176.094 0.226 0.000 1.034 101 V CA -0.395 62.002 62.300 0.162 0.000 0.865 101 V CB 1.802 33.691 31.823 0.110 0.000 0.995 101 V HN 0.900 nan 8.190 nan 0.000 0.424 102 G N 2.018 110.941 108.800 0.204 0.000 2.620 102 G HA2 0.876 4.836 3.960 -0.000 0.000 0.301 102 G HA3 0.876 4.836 3.960 -0.000 0.000 0.301 102 G C -0.464 174.570 174.900 0.223 0.000 1.347 102 G CA -0.163 45.065 45.100 0.213 0.000 0.971 102 G HN 1.229 nan 8.290 nan 0.000 0.488 103 G N -0.526 108.415 108.800 0.234 0.000 2.320 103 G HA2 0.450 4.410 3.960 -0.000 0.000 0.296 103 G HA3 0.450 4.410 3.960 -0.000 0.000 0.296 103 G C -1.841 173.193 174.900 0.222 0.000 1.306 103 G CA -0.751 44.492 45.100 0.239 0.000 0.836 103 G HN 0.647 nan 8.290 nan 0.000 0.517 104 I N 1.897 122.588 120.570 0.201 0.000 2.418 104 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 104 I C -0.135 176.034 176.117 0.087 0.000 1.008 104 I CA -0.499 60.862 61.300 0.103 0.000 1.104 104 I CB 1.345 39.350 38.000 0.009 0.000 1.264 104 I HN 0.826 nan 8.210 nan 0.000 0.438 105 D N 3.218 123.696 120.400 0.129 0.000 2.838 105 D HA 0.011 4.651 4.640 -0.000 0.000 0.245 105 D C 1.420 177.729 176.300 0.015 0.000 1.424 105 D CA 0.576 54.620 54.000 0.073 0.000 1.214 105 D CB -0.299 40.575 40.800 0.124 0.000 0.937 105 D HN 0.450 nan 8.370 nan 0.000 0.232 106 T N -2.393 112.201 114.554 0.066 0.000 3.081 106 T HA 0.572 4.922 4.350 -0.000 0.000 0.255 106 T C 0.689 175.396 174.700 0.011 0.000 1.113 106 T CA 0.212 62.330 62.100 0.030 0.000 1.082 106 T CB -0.056 68.840 68.868 0.048 0.000 0.939 106 T HN 0.519 nan 8.240 nan 0.000 0.506 107 A N 1.435 124.263 122.820 0.014 0.000 2.609 107 A HA 0.768 5.088 4.320 -0.000 0.000 0.291 107 A C -3.208 174.210 177.584 -0.276 0.000 1.096 107 A CA -2.039 49.921 52.037 -0.128 0.000 0.684 107 A CB 1.092 19.995 19.000 -0.162 0.000 1.282 107 A HN 0.062 nan 8.150 nan 0.000 0.412 108 P HA 0.487 nan 4.420 nan 0.000 0.278 108 P C -1.187 175.808 177.300 -0.509 0.000 1.238 108 P CA 0.306 63.264 63.100 -0.238 0.000 0.794 108 P CB 0.511 32.146 31.700 -0.109 0.000 0.955 109 H N -0.232 118.877 119.070 0.065 0.000 2.954 109 H HA 0.387 4.943 4.556 -0.000 0.000 0.361 109 H C -1.080 174.272 175.328 0.039 0.000 1.122 109 H CA -0.679 55.387 56.048 0.030 0.000 1.217 109 H CB 1.966 31.847 29.762 0.198 0.000 1.776 109 H HN 0.073 nan 8.280 nan 0.000 0.533 110 V N 4.014 123.932 119.914 0.007 0.000 2.487 110 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 110 V C -0.736 175.245 176.094 -0.189 0.000 1.028 110 V CA -0.540 61.768 62.300 0.013 0.000 0.860 110 V CB 1.192 33.017 31.823 0.003 0.000 0.991 110 V HN 0.463 nan 8.190 nan 0.000 0.427 111 F N 2.167 122.153 119.950 0.061 0.000 2.508 111 F HA 0.621 5.148 4.527 -0.000 0.000 0.325 111 F C 0.468 176.288 175.800 0.034 0.000 1.090 111 F CA -0.427 57.594 58.000 0.035 0.000 0.945 111 F CB 2.266 41.275 39.000 0.015 0.000 1.156 111 F HN 0.384 nan 8.300 nan 0.000 0.463 112 S N 3.455 119.271 115.700 0.195 0.000 2.498 112 S HA 0.770 5.240 4.470 -0.000 0.000 0.317 112 S C -1.004 173.670 174.600 0.122 0.000 1.090 112 S CA -0.398 57.882 58.200 0.132 0.000 1.089 112 S CB 0.115 63.373 63.200 0.097 0.000 0.997 112 S HN 0.426 nan 8.310 nan 0.000 0.470 113 I N 4.686 125.313 120.570 0.094 0.000 2.406 113 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 113 I C -0.174 175.970 176.117 0.045 0.000 0.999 113 I CA -0.642 60.695 61.300 0.062 0.000 1.124 113 I CB 1.948 39.969 38.000 0.035 0.000 1.289 113 I HN 0.632 nan 8.210 nan 0.000 0.441 114 D N 4.880 125.303 120.400 0.037 0.000 2.478 114 D HA 0.498 5.138 4.640 -0.000 0.000 0.263 114 D C 0.947 177.265 176.300 0.029 0.000 1.153 114 D CA -0.661 53.358 54.000 0.032 0.000 1.038 114 D CB 0.975 41.790 40.800 0.025 0.000 1.120 114 D HN 0.458 nan 8.370 nan 0.000 0.564 115 A N -0.613 122.225 122.820 0.030 0.000 2.168 115 A HA 0.276 4.596 4.320 -0.000 0.000 0.215 115 A C 1.808 179.403 177.584 0.017 0.000 1.152 115 A CA 1.170 53.232 52.037 0.041 0.000 0.716 115 A CB -0.889 18.136 19.000 0.040 0.000 0.794 115 A HN 0.640 nan 8.150 nan 0.000 0.465 116 A N -1.832 120.983 122.820 -0.008 0.000 2.345 116 A HA 0.459 4.779 4.320 -0.000 0.000 0.225 116 A C 1.578 179.146 177.584 -0.027 0.000 1.243 116 A CA 0.949 52.961 52.037 -0.042 0.000 0.875 116 A CB -0.691 18.271 19.000 -0.063 0.000 0.929 116 A HN 1.715 nan 8.150 nan 0.000 0.502 117 G N -1.365 107.434 108.800 -0.003 0.000 2.141 117 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.242 117 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.242 117 G C 0.654 175.552 174.900 -0.003 0.000 0.982 117 G CA 0.103 45.201 45.100 -0.004 0.000 0.662 117 G HN 1.417 nan 8.290 nan 0.000 0.527 118 G N -0.037 108.765 108.800 0.003 0.000 2.361 118 G HA2 0.542 4.502 3.960 -0.000 0.000 0.260 118 G HA3 0.542 4.502 3.960 -0.000 0.000 0.260 118 G C 0.069 174.989 174.900 0.033 0.000 1.261 118 G CA 0.980 46.088 45.100 0.013 0.000 0.897 118 G HN 1.243 nan 8.290 nan 0.000 0.499 119 S N 1.350 117.079 115.700 0.049 0.000 2.561 119 S HA 0.638 5.108 4.470 -0.000 0.000 0.303 119 S C -0.700 173.989 174.600 0.148 0.000 1.110 119 S CA -0.600 57.660 58.200 0.100 0.000 1.034 119 S CB 1.387 64.629 63.200 0.069 0.000 1.010 119 S HN 0.571 nan 8.310 nan 0.000 0.482 120 V N 4.544 124.559 119.914 0.168 0.000 2.638 120 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 120 V C -0.005 176.100 176.094 0.018 0.000 1.052 120 V CA -0.901 61.462 62.300 0.104 0.000 0.885 120 V CB 1.701 33.540 31.823 0.027 0.000 0.999 120 V HN 0.937 nan 8.190 nan 0.000 0.424 121 E N 2.778 122.877 120.200 -0.167 0.000 2.354 121 E HA 0.377 4.726 4.350 -0.000 0.000 0.269 121 E C -1.114 175.302 176.600 -0.306 0.000 1.036 121 E CA -0.041 56.011 56.400 -0.580 0.000 0.876 121 E CB 0.990 30.251 29.700 -0.732 0.000 1.009 121 E HN 0.766 nan 8.360 nan 0.000 0.416 122 D N 1.857 122.074 120.400 -0.305 0.000 2.643 122 D HA 0.117 4.757 4.640 -0.000 0.000 0.283 122 D C 0.932 177.092 176.300 -0.233 0.000 1.242 122 D CA -0.528 53.328 54.000 -0.239 0.000 0.863 122 D CB 1.043 41.717 40.800 -0.210 0.000 1.382 122 D HN 0.476 nan 8.370 nan 0.000 0.444 123 I N -1.167 119.236 120.570 -0.277 0.000 2.500 123 I HA 0.075 4.245 4.170 -0.000 0.000 0.252 123 I C 0.163 176.174 176.117 -0.176 0.000 1.142 123 I CA 0.757 61.932 61.300 -0.209 0.000 1.451 123 I CB -0.323 37.574 38.000 -0.171 0.000 1.093 123 I HN 0.292 nan 8.210 nan 0.000 0.430 124 Y N 0.402 120.551 120.300 -0.252 0.000 2.615 124 Y HA 0.882 5.432 4.550 -0.000 0.000 0.341 124 Y C -0.861 174.955 175.900 -0.140 0.000 1.089 124 Y CA -1.432 56.522 58.100 -0.243 0.000 1.049 124 Y CB 0.857 39.065 38.460 -0.420 0.000 1.296 124 Y HN 0.133 nan 8.280 nan 0.000 0.470 125 A N 0.914 123.801 122.820 0.111 0.000 2.601 125 A HA 0.808 5.128 4.320 -0.000 0.000 0.291 125 A C -1.462 176.072 177.584 -0.083 0.000 1.075 125 A CA -0.204 51.876 52.037 0.072 0.000 0.671 125 A CB 1.439 20.500 19.000 0.101 0.000 1.277 125 A HN 1.301 nan 8.150 nan 0.000 0.417 126 S N -0.733 114.894 115.700 -0.122 0.000 2.564 126 S HA 0.881 5.351 4.470 -0.000 0.000 0.274 126 S C -0.506 174.146 174.600 0.085 0.000 1.124 126 S CA 0.385 58.514 58.200 -0.118 0.000 0.869 126 S CB 1.673 64.645 63.200 -0.379 0.000 1.105 126 S HN 2.091 nan 8.310 nan 0.000 0.472 127 T N 0.052 114.651 114.554 0.074 0.000 2.865 127 T HA 0.924 5.274 4.350 -0.000 0.000 0.294 127 T C 0.385 175.139 174.700 0.090 0.000 1.119 127 T CA -0.032 62.129 62.100 0.101 0.000 1.007 127 T CB 0.769 69.690 68.868 0.089 0.000 1.225 127 T HN 2.113 nan 8.240 nan 0.000 0.515 128 G N 0.658 109.512 108.800 0.090 0.000 2.661 128 G HA2 0.006 3.966 3.960 -0.000 0.000 0.685 128 G HA3 0.006 3.966 3.960 -0.000 0.000 0.685 128 G C 0.704 175.662 174.900 0.097 0.000 1.298 128 G CA 0.417 45.570 45.100 0.087 0.000 0.855 128 G HN 1.913 nan 8.290 nan 0.000 0.560 129 S N -1.024 114.736 115.700 0.100 0.000 2.419 129 S HA 0.051 4.520 4.470 -0.000 0.000 0.235 129 S C 2.367 177.072 174.600 0.176 0.000 1.019 129 S CA 2.015 60.284 58.200 0.115 0.000 0.982 129 S CB -0.238 63.032 63.200 0.117 0.000 0.789 129 S HN 2.141 nan 8.310 nan 0.000 0.490 130 G N 1.423 110.341 108.800 0.196 0.000 2.813 130 G HA2 0.057 4.017 3.960 -0.000 0.000 0.209 130 G HA3 0.057 4.017 3.960 -0.000 0.000 0.209 130 G C 1.496 176.566 174.900 0.284 0.000 1.150 130 G CA 0.541 45.833 45.100 0.320 0.000 0.785 130 G HN 0.703 nan 8.290 nan 0.000 0.535 131 S N 1.550 117.346 115.700 0.160 0.000 2.399 131 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 131 S C 0.112 174.827 174.600 0.191 0.000 1.022 131 S CA 1.043 59.336 58.200 0.154 0.000 0.983 131 S CB -0.995 62.325 63.200 0.201 0.000 0.803 131 S HN 0.273 nan 8.310 nan 0.000 0.480 132 P HA -0.027 nan 4.420 nan 0.000 0.215 132 P C 0.997 178.221 177.300 -0.126 0.000 1.153 132 P CA 0.991 64.020 63.100 -0.118 0.000 0.853 132 P CB -0.271 31.169 31.700 -0.433 0.000 0.788 133 F N -0.800 119.205 119.950 0.091 0.000 2.126 133 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 133 F C 2.412 178.232 175.800 0.034 0.000 1.096 133 F CA 1.006 59.038 58.000 0.053 0.000 1.255 133 F CB -1.897 37.121 39.000 0.031 0.000 0.997 133 F HN -0.255 nan 8.300 nan 0.000 0.479 134 V N -1.213 118.812 119.914 0.184 0.000 2.343 134 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 134 V C 2.099 178.160 176.094 -0.057 0.000 1.051 134 V CA 1.734 64.043 62.300 0.015 0.000 1.036 134 V CB -0.825 30.951 31.823 -0.079 0.000 0.654 134 V HN 0.270 nan 8.190 nan 0.000 0.451 135 Y N 1.239 121.545 120.300 0.011 0.000 2.274 135 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 135 Y C 2.446 178.350 175.900 0.006 0.000 1.145 135 Y CA 1.409 59.517 58.100 0.013 0.000 1.203 135 Y CB -1.003 37.474 38.460 0.029 0.000 0.984 135 Y HN 0.269 nan 8.280 nan 0.000 0.533 136 G N -0.681 108.213 108.800 0.156 0.000 2.421 136 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 136 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 136 G C 1.809 176.747 174.900 0.064 0.000 1.171 136 G CA 1.411 46.574 45.100 0.104 0.000 0.775 136 G HN 0.269 nan 8.290 nan 0.000 0.543 137 V N 1.084 121.021 119.914 0.038 0.000 2.295 137 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 137 V C 2.931 178.996 176.094 -0.048 0.000 1.049 137 V CA 1.539 63.838 62.300 -0.001 0.000 1.024 137 V CB -0.511 31.305 31.823 -0.012 0.000 0.648 137 V HN 0.333 nan 8.190 nan 0.000 0.447 138 L N -0.591 120.549 121.223 -0.140 0.000 2.056 138 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 138 L C 2.757 179.543 176.870 -0.139 0.000 1.078 138 L CA 1.369 56.021 54.840 -0.314 0.000 0.749 138 L CB -0.748 40.790 42.059 -0.869 0.000 0.901 138 L HN 0.309 nan 8.230 nan 0.000 0.433 139 E N -0.269 119.941 120.200 0.017 0.000 2.118 139 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 139 E C 2.357 179.018 176.600 0.103 0.000 0.992 139 E CA 1.663 58.147 56.400 0.140 0.000 0.804 139 E CB -0.119 29.673 29.700 0.153 0.000 0.741 139 E HN 0.314 nan 8.360 nan 0.000 0.458 140 S N -0.536 115.201 115.700 0.061 0.000 2.446 140 S HA -0.036 4.433 4.470 -0.000 0.000 0.225 140 S C 1.536 176.161 174.600 0.043 0.000 1.016 140 S CA 0.707 58.938 58.200 0.051 0.000 0.943 140 S CB 0.234 63.456 63.200 0.037 0.000 0.786 140 S HN 0.182 nan 8.310 nan 0.000 0.508 141 Q N -1.235 118.586 119.800 0.036 0.000 2.157 141 Q HA 0.250 4.590 4.340 -0.000 0.000 0.235 141 Q C -0.701 175.313 176.000 0.024 0.000 0.803 141 Q CA -0.324 55.490 55.803 0.018 0.000 0.967 141 Q CB 0.711 29.447 28.738 -0.004 0.000 1.150 141 Q HN 0.633 nan 8.270 nan 0.000 0.482 142 Y N 1.276 121.529 120.300 -0.078 0.000 2.346 142 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 142 Y C -0.430 175.473 175.900 0.004 0.000 1.178 142 Y CA 0.220 58.274 58.100 -0.075 0.000 1.331 142 Y CB 1.132 39.490 38.460 -0.170 0.000 1.253 142 Y HN -0.184 nan 8.280 nan 0.000 0.529 143 S N 4.131 119.386 115.700 -0.741 0.000 2.571 143 S HA 0.222 4.692 4.470 -0.000 0.000 0.284 143 S C 0.317 174.402 174.600 -0.858 0.000 1.128 143 S CA -0.712 57.160 58.200 -0.547 0.000 0.970 143 S CB 1.490 64.538 63.200 -0.252 0.000 1.039 143 S HN 0.932 nan 8.310 nan 0.000 0.485 144 E N 2.419 122.358 120.200 -0.434 0.000 2.267 144 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 144 E C 1.030 177.540 176.600 -0.151 0.000 0.998 144 E CA 1.092 57.384 56.400 -0.179 0.000 0.830 144 E CB 0.124 29.856 29.700 0.053 0.000 0.751 144 E HN 0.577 nan 8.360 nan 0.000 0.491 145 K N -0.427 119.876 120.400 -0.162 0.000 2.426 145 K HA 0.112 4.431 4.320 -0.000 0.000 0.193 145 K C 0.324 176.853 176.600 -0.117 0.000 1.028 145 K CA -0.136 56.087 56.287 -0.106 0.000 1.047 145 K CB 0.229 32.682 32.500 -0.079 0.000 0.821 145 K HN 0.106 nan 8.250 nan 0.000 0.513 146 M N 1.841 121.334 119.600 -0.177 0.000 2.252 146 M HA -0.058 4.422 4.480 -0.000 0.000 0.329 146 M C 0.841 177.087 176.300 -0.089 0.000 1.101 146 M CA 0.473 55.688 55.300 -0.141 0.000 1.117 146 M CB 0.421 32.909 32.600 -0.186 0.000 1.563 146 M HN 0.154 nan 8.290 nan 0.000 0.445 147 T N -0.731 113.784 114.554 -0.065 0.000 2.847 147 T HA 0.271 4.621 4.350 -0.000 0.000 0.279 147 T C 1.117 175.793 174.700 -0.039 0.000 0.984 147 T CA -1.161 60.912 62.100 -0.045 0.000 0.988 147 T CB 0.879 69.726 68.868 -0.036 0.000 1.040 147 T HN 0.423 nan 8.240 nan 0.000 0.528 148 V N 1.581 121.479 119.914 -0.028 0.000 2.252 148 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 148 V C 2.441 178.519 176.094 -0.027 0.000 1.056 148 V CA 2.548 64.834 62.300 -0.023 0.000 1.022 148 V CB -1.123 30.689 31.823 -0.019 0.000 0.641 148 V HN 0.954 nan 8.190 nan 0.000 0.445 149 D N -0.578 119.806 120.400 -0.027 0.000 2.123 149 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 149 D C 2.183 178.465 176.300 -0.031 0.000 0.992 149 D CA 1.456 55.440 54.000 -0.027 0.000 0.833 149 D CB -0.145 40.641 40.800 -0.024 0.000 0.954 149 D HN 0.566 nan 8.370 nan 0.000 0.455 150 E N 0.197 120.375 120.200 -0.036 0.000 2.031 150 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 150 E C 2.395 178.970 176.600 -0.043 0.000 0.994 150 E CA 1.058 57.432 56.400 -0.043 0.000 0.800 150 E CB -0.315 29.351 29.700 -0.057 0.000 0.752 150 E HN 0.353 nan 8.360 nan 0.000 0.447 151 G N 0.829 109.605 108.800 -0.040 0.000 2.442 151 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 151 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 151 G C 1.728 176.617 174.900 -0.017 0.000 1.141 151 G CA 0.801 45.888 45.100 -0.021 0.000 0.763 151 G HN 0.128 nan 8.290 nan 0.000 0.554 152 V N 1.061 120.960 119.914 -0.024 0.000 2.358 152 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 152 V C 2.566 178.643 176.094 -0.028 0.000 1.047 152 V CA 2.121 64.404 62.300 -0.028 0.000 1.035 152 V CB -0.335 31.469 31.823 -0.031 0.000 0.658 152 V HN 0.256 nan 8.190 nan 0.000 0.452 153 D N -0.238 120.145 120.400 -0.028 0.000 2.117 153 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 153 D C 1.958 178.240 176.300 -0.029 0.000 0.987 153 D CA 1.075 55.058 54.000 -0.028 0.000 0.829 153 D CB -0.291 40.492 40.800 -0.028 0.000 0.961 153 D HN 0.320 nan 8.370 nan 0.000 0.460 154 L N 1.067 122.272 121.223 -0.030 0.000 1.989 154 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 154 L C 2.441 179.290 176.870 -0.036 0.000 1.071 154 L CA 1.691 56.512 54.840 -0.031 0.000 0.749 154 L CB -0.860 41.185 42.059 -0.023 0.000 0.890 154 L HN 0.085 nan 8.230 nan 0.000 0.431 155 V N -2.514 117.380 119.914 -0.035 0.000 2.515 155 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 155 V C 2.410 178.482 176.094 -0.036 0.000 1.058 155 V CA 1.829 64.104 62.300 -0.042 0.000 1.064 155 V CB -0.914 30.887 31.823 -0.037 0.000 0.675 155 V HN 0.462 nan 8.190 nan 0.000 0.461 156 I N -0.188 120.363 120.570 -0.031 0.000 2.202 156 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 156 I C 3.110 179.212 176.117 -0.026 0.000 1.091 156 I CA 1.646 62.930 61.300 -0.028 0.000 1.368 156 I CB -0.451 37.534 38.000 -0.027 0.000 1.058 156 I HN 0.196 nan 8.210 nan 0.000 0.410 157 R N 0.772 121.257 120.500 -0.027 0.000 2.080 157 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 157 R C 2.418 178.705 176.300 -0.021 0.000 1.137 157 R CA 1.755 57.841 56.100 -0.023 0.000 0.943 157 R CB -0.706 29.581 30.300 -0.022 0.000 0.846 157 R HN 0.390 nan 8.270 nan 0.000 0.431 158 A N 1.329 124.132 122.820 -0.028 0.000 1.865 158 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 158 A C 2.233 179.812 177.584 -0.009 0.000 1.191 158 A CA 1.362 53.384 52.037 -0.026 0.000 0.623 158 A CB -0.552 18.409 19.000 -0.065 0.000 0.826 158 A HN 0.210 nan 8.150 nan 0.000 0.444 159 I N -0.410 120.149 120.570 -0.018 0.000 2.315 159 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 159 I C 2.605 178.712 176.117 -0.018 0.000 1.117 159 I CA 1.225 62.519 61.300 -0.010 0.000 1.404 159 I CB -0.290 37.702 38.000 -0.015 0.000 1.071 159 I HN 0.228 nan 8.210 nan 0.000 0.419 160 S N 0.873 116.558 115.700 -0.024 0.000 2.368 160 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 160 S C 2.299 176.870 174.600 -0.048 0.000 1.030 160 S CA 1.366 59.546 58.200 -0.033 0.000 0.999 160 S CB -0.310 62.873 63.200 -0.029 0.000 0.844 160 S HN 0.541 nan 8.310 nan 0.000 0.459 161 A N 1.748 124.545 122.820 -0.039 0.000 1.883 161 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 161 A C 2.386 179.895 177.584 -0.126 0.000 1.186 161 A CA 1.904 53.909 52.037 -0.054 0.000 0.624 161 A CB -1.260 17.742 19.000 0.002 0.000 0.822 161 A HN 0.529 nan 8.150 nan 0.000 0.444 162 A N -0.270 122.516 122.820 -0.057 0.000 1.883 162 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 162 A C 2.093 179.563 177.584 -0.189 0.000 1.186 162 A CA 2.019 54.001 52.037 -0.092 0.000 0.624 162 A CB -0.522 18.541 19.000 0.104 0.000 0.822 162 A HN 0.561 nan 8.150 nan 0.000 0.444 163 K N -0.794 119.544 120.400 -0.103 0.000 2.103 163 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 163 K C 2.255 178.776 176.600 -0.133 0.000 1.048 163 K CA 1.476 57.708 56.287 -0.091 0.000 0.930 163 K CB -0.104 32.364 32.500 -0.053 0.000 0.716 163 K HN 0.402 nan 8.250 nan 0.000 0.444 164 Q N -0.018 119.682 119.800 -0.166 0.000 2.172 164 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 164 Q C 1.594 177.449 176.000 -0.242 0.000 0.964 164 Q CA 1.227 56.931 55.803 -0.166 0.000 0.855 164 Q CB 0.298 28.952 28.738 -0.140 0.000 0.918 164 Q HN 0.189 nan 8.270 nan 0.000 0.444 165 R N 0.096 120.325 120.500 -0.452 0.000 2.404 165 R HA 0.135 4.475 4.340 -0.000 0.000 0.237 165 R C -0.310 175.660 176.300 -0.549 0.000 0.907 165 R CA 0.062 55.799 56.100 -0.606 0.000 1.063 165 R CB 0.582 30.251 30.300 -1.052 0.000 1.134 165 R HN 0.077 nan 8.270 nan 0.000 0.529 166 D N 0.333 120.498 120.400 -0.392 0.000 2.462 166 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 166 D C 0.812 177.092 176.300 -0.033 0.000 1.122 166 D CA -0.259 53.689 54.000 -0.086 0.000 0.864 166 D CB 1.386 42.242 40.800 0.094 0.000 1.098 166 D HN -0.062 nan 8.370 nan 0.000 0.541 167 S N 2.359 118.058 115.700 -0.002 0.000 2.507 167 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 167 S C 1.638 176.256 174.600 0.029 0.000 0.988 167 S CA 0.460 58.663 58.200 0.006 0.000 0.944 167 S CB -0.010 63.196 63.200 0.010 0.000 0.762 167 S HN 0.430 nan 8.310 nan 0.000 0.526 168 A N 0.437 123.286 122.820 0.048 0.000 2.278 168 A HA 0.558 4.878 4.320 -0.000 0.000 0.212 168 A C 0.714 178.332 177.584 0.055 0.000 1.213 168 A CA -0.329 51.743 52.037 0.059 0.000 0.840 168 A CB -0.035 19.008 19.000 0.071 0.000 0.866 168 A HN 0.381 nan 8.150 nan 0.000 0.489 169 S N -1.112 114.612 115.700 0.040 0.000 2.526 169 S HA 0.780 5.250 4.470 -0.000 0.000 0.293 169 S C -0.025 174.582 174.600 0.012 0.000 1.092 169 S CA 0.018 58.236 58.200 0.031 0.000 0.980 169 S CB 1.907 65.126 63.200 0.032 0.000 1.048 169 S HN 1.066 nan 8.310 nan 0.000 0.483 170 G N 0.178 108.986 108.800 0.013 0.000 2.328 170 G HA2 0.622 4.582 3.960 -0.000 0.000 0.295 170 G HA3 0.622 4.582 3.960 -0.000 0.000 0.295 170 G C -0.316 174.590 174.900 0.010 0.000 1.413 170 G CA 0.381 45.485 45.100 0.006 0.000 0.817 170 G HN 1.444 nan 8.290 nan 0.000 0.546 171 G N -1.067 107.736 108.800 0.005 0.000 2.728 171 G HA2 0.306 4.266 3.960 -0.000 0.000 0.294 171 G HA3 0.306 4.266 3.960 -0.000 0.000 0.294 171 G C 0.175 175.074 174.900 -0.002 0.000 1.342 171 G CA 0.484 45.588 45.100 0.006 0.000 0.866 171 G HN 2.133 nan 8.290 nan 0.000 0.534 172 M N 0.189 119.787 119.600 -0.004 0.000 2.249 172 M HA 0.517 4.997 4.480 -0.000 0.000 0.340 172 M C 0.750 177.041 176.300 -0.015 0.000 1.166 172 M CA 0.085 55.378 55.300 -0.011 0.000 1.115 172 M CB 0.058 32.651 32.600 -0.012 0.000 1.606 172 M HN 0.441 nan 8.290 nan 0.000 0.448 173 I N 4.171 124.730 120.570 -0.018 0.000 2.471 173 I HA 0.093 4.263 4.170 -0.000 0.000 0.286 173 I C -0.374 175.726 176.117 -0.029 0.000 1.079 173 I CA -0.029 61.257 61.300 -0.022 0.000 1.398 173 I CB 0.363 38.349 38.000 -0.023 0.000 1.403 173 I HN 0.618 nan 8.210 nan 0.000 0.530 174 D N 5.602 125.981 120.400 -0.035 0.000 2.233 174 D HA 0.535 5.175 4.640 -0.000 0.000 0.240 174 D C -0.941 175.331 176.300 -0.048 0.000 1.074 174 D CA 0.026 53.999 54.000 -0.045 0.000 0.838 174 D CB 1.769 42.534 40.800 -0.059 0.000 1.124 174 D HN 0.073 nan 8.370 nan 0.000 0.475 175 V N 1.375 121.255 119.914 -0.057 0.000 2.709 175 V HA 0.887 5.007 4.120 -0.000 0.000 0.308 175 V C -0.445 175.578 176.094 -0.118 0.000 1.062 175 V CA -0.929 61.327 62.300 -0.072 0.000 0.901 175 V CB 1.772 33.558 31.823 -0.062 0.000 1.003 175 V HN 0.654 nan 8.190 nan 0.000 0.425 176 A N 3.372 126.084 122.820 -0.179 0.000 2.414 176 A HA 0.938 5.258 4.320 -0.000 0.000 0.306 176 A C -1.194 176.208 177.584 -0.305 0.000 1.054 176 A CA -0.617 51.204 52.037 -0.359 0.000 0.724 176 A CB 2.030 20.602 19.000 -0.713 0.000 1.267 176 A HN 0.744 nan 8.150 nan 0.000 0.418 177 V N 2.640 122.380 119.914 -0.290 0.000 2.495 177 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 177 V C -0.498 175.505 176.094 -0.151 0.000 1.031 177 V CA -0.248 61.954 62.300 -0.163 0.000 0.871 177 V CB 1.421 33.191 31.823 -0.089 0.000 0.988 177 V HN 0.710 nan 8.190 nan 0.000 0.432 178 I N 4.422 124.960 120.570 -0.054 0.000 2.418 178 I HA 0.667 4.837 4.170 -0.000 0.000 0.287 178 I C 0.078 176.249 176.117 0.089 0.000 1.008 178 I CA -0.207 61.125 61.300 0.053 0.000 1.104 178 I CB 2.123 40.207 38.000 0.139 0.000 1.264 178 I HN 0.787 nan 8.210 nan 0.000 0.438 179 T N 0.984 115.617 114.554 0.131 0.000 2.883 179 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 179 T C 0.477 175.267 174.700 0.151 0.000 1.117 179 T CA -0.862 61.297 62.100 0.098 0.000 1.006 179 T CB 2.561 71.463 68.868 0.057 0.000 1.191 179 T HN 0.537 nan 8.240 nan 0.000 0.508 180 R N 0.723 121.239 120.500 0.026 0.000 2.066 180 R HA 0.076 4.416 4.340 -0.000 0.000 0.232 180 R C 2.382 178.739 176.300 0.095 0.000 1.131 180 R CA 1.687 57.752 56.100 -0.058 0.000 0.955 180 R CB -0.373 29.831 30.300 -0.159 0.000 0.851 180 R HN 0.767 nan 8.270 nan 0.000 0.432 181 K N -0.174 120.267 120.400 0.068 0.000 2.044 181 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 181 K C 0.565 177.231 176.600 0.109 0.000 1.049 181 K CA 2.158 58.489 56.287 0.073 0.000 0.927 181 K CB 0.031 32.556 32.500 0.043 0.000 0.713 181 K HN 0.259 nan 8.250 nan 0.000 0.443 182 D N -0.954 119.519 120.400 0.121 0.000 2.407 182 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 182 D C 0.979 177.362 176.300 0.138 0.000 1.083 182 D CA 0.788 54.853 54.000 0.108 0.000 0.844 182 D CB 0.871 41.710 40.800 0.065 0.000 0.967 182 D HN 0.467 nan 8.370 nan 0.000 0.506 183 G N 1.373 110.326 108.800 0.254 0.000 2.562 183 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.250 183 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.250 183 G C -0.629 174.379 174.900 0.179 0.000 1.269 183 G CA -0.351 44.862 45.100 0.189 0.000 0.919 183 G HN 0.285 nan 8.290 nan 0.000 0.574 184 Y N 0.466 120.754 120.300 -0.021 0.000 2.365 184 Y HA 0.542 5.092 4.550 -0.000 0.000 0.340 184 Y C 0.278 176.177 175.900 -0.001 0.000 1.016 184 Y CA -0.397 57.707 58.100 0.006 0.000 1.196 184 Y CB 1.016 39.465 38.460 -0.019 0.000 1.167 184 Y HN 0.525 nan 8.280 nan 0.000 0.509 185 V N 7.197 127.027 119.914 -0.140 0.000 2.407 185 V HA 0.184 4.304 4.120 -0.000 0.000 0.291 185 V C -0.629 175.343 176.094 -0.203 0.000 1.018 185 V CA -0.956 61.302 62.300 -0.070 0.000 0.842 185 V CB 1.380 33.182 31.823 -0.034 0.000 0.996 185 V HN 0.717 nan 8.190 nan 0.000 0.426 186 Q N 5.303 125.064 119.800 -0.065 0.000 2.296 186 Q HA 0.379 4.719 4.340 -0.000 0.000 0.263 186 Q C -0.723 175.250 176.000 -0.045 0.000 1.026 186 Q CA 0.077 55.847 55.803 -0.056 0.000 0.912 186 Q CB 0.677 29.468 28.738 0.088 0.000 1.198 186 Q HN 0.701 nan 8.270 nan 0.000 0.407 187 L N 6.834 128.017 121.223 -0.068 0.000 2.455 187 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 187 L C -1.806 175.046 176.870 -0.030 0.000 1.174 187 L CA -1.957 52.855 54.840 -0.046 0.000 0.869 187 L CB 0.134 42.162 42.059 -0.052 0.000 1.130 187 L HN 0.629 nan 8.230 nan 0.000 0.474 188 P HA 0.050 nan 4.420 nan 0.000 0.269 188 P C 0.656 177.945 177.300 -0.018 0.000 1.209 188 P CA -0.115 62.975 63.100 -0.015 0.000 0.776 188 P CB 0.644 32.338 31.700 -0.011 0.000 0.876 189 T N 1.061 115.605 114.554 -0.016 0.000 2.684 189 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 189 T C 1.353 176.044 174.700 -0.015 0.000 1.036 189 T CA 2.172 64.262 62.100 -0.016 0.000 1.148 189 T CB -0.976 67.883 68.868 -0.014 0.000 0.863 189 T HN 0.721 nan 8.240 nan 0.000 0.436 190 D N 0.861 121.254 120.400 -0.012 0.000 2.133 190 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 190 D C 2.100 178.392 176.300 -0.013 0.000 0.997 190 D CA 1.532 55.526 54.000 -0.011 0.000 0.840 190 D CB -0.434 40.361 40.800 -0.008 0.000 0.947 190 D HN 0.464 nan 8.370 nan 0.000 0.452 191 Q N -0.219 119.573 119.800 -0.014 0.000 2.124 191 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 191 Q C 2.275 178.263 176.000 -0.019 0.000 0.977 191 Q CA 1.335 57.128 55.803 -0.016 0.000 0.850 191 Q CB -0.101 28.627 28.738 -0.018 0.000 0.901 191 Q HN 0.512 nan 8.270 nan 0.000 0.429 192 I N 0.543 121.100 120.570 -0.021 0.000 2.202 192 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 192 I C 2.186 178.292 176.117 -0.019 0.000 1.091 192 I CA 1.266 62.553 61.300 -0.022 0.000 1.368 192 I CB -0.163 37.822 38.000 -0.025 0.000 1.058 192 I HN 0.230 nan 8.210 nan 0.000 0.410 193 E N 0.151 120.341 120.200 -0.017 0.000 2.097 193 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 193 E C 2.288 178.880 176.600 -0.014 0.000 1.000 193 E CA 1.743 58.134 56.400 -0.015 0.000 0.804 193 E CB -0.107 29.586 29.700 -0.012 0.000 0.740 193 E HN 0.393 nan 8.360 nan 0.000 0.454 194 S N 0.307 115.999 115.700 -0.014 0.000 2.368 194 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 194 S C 1.857 176.449 174.600 -0.015 0.000 1.030 194 S CA 0.954 59.146 58.200 -0.013 0.000 0.999 194 S CB -0.078 63.114 63.200 -0.013 0.000 0.844 194 S HN 0.174 nan 8.310 nan 0.000 0.459 195 R N 0.254 120.744 120.500 -0.017 0.000 2.115 195 R HA 0.095 4.435 4.340 -0.000 0.000 0.230 195 R C 2.304 178.593 176.300 -0.018 0.000 1.111 195 R CA 1.415 57.504 56.100 -0.018 0.000 0.976 195 R CB -0.568 29.719 30.300 -0.020 0.000 0.870 195 R HN 0.501 nan 8.270 nan 0.000 0.445 196 I N 0.460 121.019 120.570 -0.018 0.000 2.252 196 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 196 I C 2.575 178.683 176.117 -0.016 0.000 1.102 196 I CA 1.256 62.545 61.300 -0.017 0.000 1.385 196 I CB -0.232 37.758 38.000 -0.017 0.000 1.064 196 I HN 0.083 nan 8.210 nan 0.000 0.414 197 R N 0.958 121.450 120.500 -0.014 0.000 2.088 197 R HA -0.242 4.098 4.340 -0.000 0.000 0.232 197 R C 2.375 178.668 176.300 -0.013 0.000 1.136 197 R CA 2.048 58.141 56.100 -0.013 0.000 0.926 197 R CB -0.381 29.912 30.300 -0.011 0.000 0.837 197 R HN 0.223 nan 8.270 nan 0.000 0.429 198 K N 0.860 121.253 120.400 -0.013 0.000 2.000 198 K HA -0.207 4.113 4.320 -0.000 0.000 0.218 198 K C 1.930 178.522 176.600 -0.014 0.000 1.053 198 K CA 1.885 58.164 56.287 -0.013 0.000 0.946 198 K CB -0.318 32.174 32.500 -0.014 0.000 0.723 198 K HN 0.134 nan 8.250 nan 0.000 0.446 199 L N -0.095 121.119 121.223 -0.015 0.000 2.450 199 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 199 L C 1.025 177.886 176.870 -0.014 0.000 1.149 199 L CA 0.800 55.631 54.840 -0.015 0.000 0.816 199 L CB -0.318 41.731 42.059 -0.017 0.000 0.932 199 L HN 0.733 nan 8.230 nan 0.000 0.449 200 G N 0.074 108.865 108.800 -0.014 0.000 2.303 200 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 200 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 200 G C -0.210 174.681 174.900 -0.015 0.000 1.106 200 G CA -0.061 45.031 45.100 -0.013 0.000 0.900 200 G HN 0.208 nan 8.290 nan 0.000 0.495 201 L N -0.462 120.751 121.223 -0.016 0.000 2.343 201 L HA 0.890 5.230 4.340 -0.000 0.000 0.264 201 L C 0.719 177.578 176.870 -0.018 0.000 1.050 201 L CA -1.624 53.205 54.840 -0.018 0.000 0.956 201 L CB 1.056 43.103 42.059 -0.020 0.000 1.576 201 L HN 0.293 nan 8.230 nan 0.000 0.521 202 I N -1.191 119.366 120.570 -0.021 0.000 3.264 202 I HA 0.656 4.826 4.170 -0.000 0.000 0.315 202 I C -0.390 175.715 176.117 -0.021 0.000 1.154 202 I CA -1.235 60.053 61.300 -0.020 0.000 0.962 202 I CB 1.526 39.513 38.000 -0.022 0.000 1.265 202 I HN 0.698 nan 8.210 nan 0.000 0.463 203 L N 0.000 121.212 121.223 -0.019 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 203 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502