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 1yar_1_I 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 62.143 62.100 0.072 0.000 1.349 1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 2 T N 2.440 117.033 114.554 0.064 0.000 2.881 2 T HA 0.763 5.113 4.350 -0.000 0.000 0.291 2 T C -0.278 174.446 174.700 0.039 0.000 0.990 2 T CA -0.757 61.379 62.100 0.061 0.000 0.976 2 T CB 1.582 70.486 68.868 0.060 0.000 0.970 2 T HN 0.886 nan 8.240 nan 0.000 0.438 3 T N -0.231 114.344 114.554 0.036 0.000 2.916 3 T HA 0.865 5.215 4.350 -0.000 0.000 0.292 3 T C -1.094 173.603 174.700 -0.004 0.000 1.055 3 T CA -0.848 61.266 62.100 0.023 0.000 1.009 3 T CB 2.002 70.897 68.868 0.045 0.000 1.118 3 T HN 0.530 nan 8.240 nan 0.000 0.497 4 V N 0.486 120.391 119.914 -0.014 0.000 3.012 4 V HA 0.886 5.006 4.120 -0.000 0.000 0.307 4 V C -0.474 175.612 176.094 -0.013 0.000 1.166 4 V CA 0.042 62.315 62.300 -0.046 0.000 0.974 4 V CB 1.994 33.761 31.823 -0.092 0.000 1.040 4 V HN 1.514 nan 8.190 nan 0.000 0.428 5 G N 5.618 114.415 108.800 -0.005 0.000 2.687 5 G HA2 0.726 4.686 3.960 -0.000 0.000 0.301 5 G HA3 0.726 4.686 3.960 -0.000 0.000 0.301 5 G C -1.197 173.718 174.900 0.026 0.000 1.416 5 G CA -0.448 44.666 45.100 0.023 0.000 1.005 5 G HN 1.323 nan 8.290 nan 0.000 0.509 6 I N -0.147 120.445 120.570 0.036 0.000 2.785 6 I HA 0.868 5.038 4.170 -0.000 0.000 0.302 6 I C -0.081 176.090 176.117 0.089 0.000 1.069 6 I CA -0.937 60.403 61.300 0.067 0.000 1.045 6 I CB 2.755 40.814 38.000 0.099 0.000 1.236 6 I HN 0.491 nan 8.210 nan 0.000 0.429 7 T N 3.510 118.129 114.554 0.109 0.000 2.895 7 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 7 T C -0.390 174.417 174.700 0.177 0.000 1.014 7 T CA -0.650 61.509 62.100 0.097 0.000 1.037 7 T CB 1.785 70.674 68.868 0.035 0.000 1.006 7 T HN 0.645 nan 8.240 nan 0.000 0.468 8 L N 0.999 122.280 121.223 0.097 0.000 2.194 8 L HA 0.513 4.853 4.340 -0.000 0.000 0.248 8 L C 1.523 178.408 176.870 0.024 0.000 1.071 8 L CA -1.531 53.352 54.840 0.071 0.000 0.901 8 L CB 1.321 43.404 42.059 0.040 0.000 1.497 8 L HN 0.625 nan 8.230 nan 0.000 0.442 9 K N 0.160 120.562 120.400 0.004 0.000 2.023 9 K HA -0.208 4.112 4.320 -0.000 0.000 0.227 9 K C 0.028 176.616 176.600 -0.020 0.000 1.054 9 K CA 2.215 58.495 56.287 -0.011 0.000 0.977 9 K CB -0.106 32.385 32.500 -0.015 0.000 0.733 9 K HN 0.504 nan 8.250 nan 0.000 0.451 10 D N -1.125 119.265 120.400 -0.017 0.000 2.740 10 D HA 0.335 4.975 4.640 -0.000 0.000 0.301 10 D C -1.044 175.249 176.300 -0.012 0.000 1.408 10 D CA 0.063 54.049 54.000 -0.023 0.000 0.808 10 D CB 1.162 41.951 40.800 -0.019 0.000 1.128 10 D HN 0.248 nan 8.370 nan 0.000 0.465 11 A N -0.047 122.771 122.820 -0.004 0.000 2.587 11 A HA 0.695 5.015 4.320 -0.000 0.000 0.293 11 A C -1.120 176.475 177.584 0.019 0.000 1.087 11 A CA -0.556 51.487 52.037 0.009 0.000 0.692 11 A CB 1.895 20.899 19.000 0.007 0.000 1.291 11 A HN -0.058 nan 8.150 nan 0.000 0.407 12 V N 1.544 121.475 119.914 0.028 0.000 2.604 12 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 12 V C -0.671 175.431 176.094 0.015 0.000 1.043 12 V CA -0.235 62.088 62.300 0.038 0.000 0.888 12 V CB 1.564 33.428 31.823 0.068 0.000 0.995 12 V HN 0.703 nan 8.190 nan 0.000 0.429 13 I N 5.216 125.797 120.570 0.018 0.000 2.465 13 I HA 0.571 4.741 4.170 -0.000 0.000 0.291 13 I C -0.400 175.716 176.117 -0.002 0.000 1.014 13 I CA -0.307 60.987 61.300 -0.011 0.000 1.093 13 I CB 1.829 39.826 38.000 -0.005 0.000 1.267 13 I HN 0.422 nan 8.210 nan 0.000 0.431 14 M N 5.359 124.947 119.600 -0.020 0.000 2.530 14 M HA 0.849 5.329 4.480 -0.000 0.000 0.307 14 M C -0.818 175.472 176.300 -0.017 0.000 1.161 14 M CA -0.616 54.686 55.300 0.003 0.000 0.903 14 M CB 2.612 35.239 32.600 0.045 0.000 1.711 14 M HN 0.656 nan 8.290 nan 0.000 0.451 15 A N 1.156 123.970 122.820 -0.010 0.000 2.594 15 A HA 0.936 5.256 4.320 -0.000 0.000 0.295 15 A C -0.716 176.861 177.584 -0.011 0.000 1.071 15 A CA -0.566 51.459 52.037 -0.020 0.000 0.685 15 A CB 1.876 20.859 19.000 -0.028 0.000 1.285 15 A HN 0.864 nan 8.150 nan 0.000 0.405 16 T N -1.435 113.109 114.554 -0.017 0.000 2.812 16 T HA 0.775 5.125 4.350 -0.000 0.000 0.294 16 T C -0.300 174.393 174.700 -0.012 0.000 1.159 16 T CA -0.213 61.882 62.100 -0.008 0.000 1.008 16 T CB 1.491 70.354 68.868 -0.008 0.000 1.289 16 T HN 1.043 nan 8.240 nan 0.000 0.514 17 E N 0.624 120.824 120.200 -0.000 0.000 3.029 17 E HA 0.646 4.996 4.350 -0.000 0.000 0.249 17 E C 0.327 176.929 176.600 0.003 0.000 1.089 17 E CA -0.997 55.403 56.400 0.000 0.000 1.089 17 E CB 0.653 30.357 29.700 0.007 0.000 1.428 17 E HN 0.655 nan 8.360 nan 0.000 0.555 18 R N -1.327 119.180 120.500 0.011 0.000 2.538 18 R HA 0.264 4.604 4.340 -0.000 0.000 0.372 18 R C -0.016 176.308 176.300 0.041 0.000 0.950 18 R CA -0.397 55.712 56.100 0.016 0.000 1.168 18 R CB 0.644 30.948 30.300 0.006 0.000 1.542 18 R HN 0.319 nan 8.270 nan 0.000 0.536 19 R N 1.582 122.109 120.500 0.045 0.000 2.389 19 R HA 0.237 4.577 4.340 -0.000 0.000 0.295 19 R C -0.796 175.549 176.300 0.076 0.000 1.075 19 R CA 0.040 56.176 56.100 0.060 0.000 1.005 19 R CB 0.852 31.182 30.300 0.050 0.000 0.987 19 R HN -0.179 nan 8.270 nan 0.000 0.452 20 V N 4.879 124.852 119.914 0.100 0.000 2.378 20 V HA 0.289 4.409 4.120 -0.000 0.000 0.288 20 V C 0.023 176.161 176.094 0.073 0.000 1.016 20 V CA -0.685 61.682 62.300 0.111 0.000 0.840 20 V CB 1.451 33.391 31.823 0.195 0.000 0.994 20 V HN 1.014 nan 8.190 nan 0.000 0.431 21 T N 2.027 116.619 114.554 0.063 0.000 2.950 21 T HA 0.771 5.121 4.350 -0.000 0.000 0.288 21 T C -0.398 174.326 174.700 0.040 0.000 1.035 21 T CA -0.782 61.352 62.100 0.056 0.000 1.028 21 T CB 2.162 71.075 68.868 0.076 0.000 1.109 21 T HN 0.539 nan 8.240 nan 0.000 0.514 22 M N 2.169 121.798 119.600 0.047 0.000 1.999 22 M HA 0.387 4.867 4.480 -0.000 0.000 0.299 22 M C -0.110 176.254 176.300 0.107 0.000 0.900 22 M CA -0.108 55.221 55.300 0.047 0.000 0.904 22 M CB 0.227 32.814 32.600 -0.020 0.000 1.477 22 M HN 1.121 nan 8.290 nan 0.000 0.403 23 E N 2.187 122.437 120.200 0.084 0.000 3.229 23 E HA -0.371 3.979 4.350 -0.000 0.000 0.354 23 E C 0.210 176.866 176.600 0.094 0.000 1.487 23 E CA 2.919 59.368 56.400 0.083 0.000 1.617 23 E CB -0.576 29.176 29.700 0.086 0.000 1.768 23 E HN 1.007 nan 8.360 nan 0.000 0.497 24 N N -0.200 118.556 118.700 0.093 0.000 2.494 24 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 24 N C 0.381 175.967 175.510 0.126 0.000 1.076 24 N CA 0.409 53.505 53.050 0.077 0.000 0.908 24 N CB 0.007 38.512 38.487 0.030 0.000 0.967 24 N HN 0.119 nan 8.380 nan 0.000 0.449 25 F N 2.268 122.215 119.950 -0.006 0.000 2.466 25 F HA 0.344 4.871 4.527 -0.000 0.000 0.363 25 F C -0.098 175.686 175.800 -0.028 0.000 1.109 25 F CA -2.087 55.901 58.000 -0.019 0.000 1.161 25 F CB 0.085 39.072 39.000 -0.023 0.000 1.117 25 F HN -0.048 nan 8.300 nan 0.000 0.539 26 I N 8.647 129.464 120.570 0.411 0.000 2.372 26 I HA -0.023 4.147 4.170 -0.000 0.000 0.298 26 I C 1.198 177.377 176.117 0.103 0.000 1.137 26 I CA 0.229 61.643 61.300 0.191 0.000 1.314 26 I CB 0.447 38.520 38.000 0.121 0.000 1.444 26 I HN 0.692 nan 8.210 nan 0.000 0.541 27 M N 4.312 123.816 119.600 -0.159 0.000 2.160 27 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 27 M C 0.301 176.202 176.300 -0.666 0.000 1.073 27 M CA 1.256 56.223 55.300 -0.554 0.000 1.142 27 M CB -0.071 32.120 32.600 -0.682 0.000 1.358 27 M HN 0.467 nan 8.290 nan 0.000 0.422 28 H N 0.163 119.224 119.070 -0.015 0.000 2.667 28 H HA 0.336 4.892 4.556 -0.000 0.000 0.353 28 H C -0.243 175.095 175.328 0.016 0.000 1.072 28 H CA -0.463 55.585 56.048 0.000 0.000 1.214 28 H CB 1.516 31.275 29.762 -0.006 0.000 1.600 28 H HN 0.089 nan 8.280 nan 0.000 0.527 29 K N 0.879 121.358 120.400 0.130 0.000 2.379 29 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 29 K C 0.231 176.871 176.600 0.067 0.000 1.031 29 K CA 0.292 56.626 56.287 0.079 0.000 1.037 29 K CB 0.649 33.183 32.500 0.057 0.000 0.824 29 K HN 0.322 nan 8.250 nan 0.000 0.516 30 N N 1.063 119.810 118.700 0.079 0.000 2.610 30 N HA 0.093 4.833 4.740 -0.000 0.000 0.307 30 N C -0.470 175.049 175.510 0.016 0.000 1.813 30 N CA -0.042 53.029 53.050 0.037 0.000 0.901 30 N CB 1.463 39.966 38.487 0.026 0.000 1.354 30 N HN 0.086 nan 8.380 nan 0.000 0.491 31 G N 0.408 109.224 108.800 0.027 0.000 2.606 31 G HA2 0.159 4.119 3.960 -0.000 0.000 0.252 31 G HA3 0.159 4.119 3.960 -0.000 0.000 0.252 31 G C -0.122 174.767 174.900 -0.019 0.000 1.206 31 G CA -0.183 44.918 45.100 0.002 0.000 0.861 31 G HN 0.122 nan 8.290 nan 0.000 0.561 32 K N 0.101 120.486 120.400 -0.025 0.000 2.274 32 K HA 0.392 4.712 4.320 -0.000 0.000 0.262 32 K C 0.082 176.591 176.600 -0.151 0.000 0.961 32 K CA -0.632 55.567 56.287 -0.146 0.000 0.833 32 K CB 0.836 33.207 32.500 -0.215 0.000 1.102 32 K HN 0.448 nan 8.250 nan 0.000 0.436 33 K N 3.363 123.620 120.400 -0.237 0.000 2.477 33 K HA 0.142 4.462 4.320 -0.000 0.000 0.208 33 K C -0.622 175.910 176.600 -0.113 0.000 1.117 33 K CA -0.354 55.906 56.287 -0.044 0.000 1.039 33 K CB 0.639 33.156 32.500 0.029 0.000 0.937 33 K HN 0.288 nan 8.250 nan 0.000 0.570 34 L N 0.828 121.780 121.223 -0.451 0.000 2.356 34 L HA 0.563 4.903 4.340 -0.000 0.000 0.277 34 L C -1.684 174.877 176.870 -0.515 0.000 0.996 34 L CA -0.526 54.163 54.840 -0.251 0.000 0.822 34 L CB 0.830 42.825 42.059 -0.107 0.000 1.256 34 L HN -0.117 nan 8.230 nan 0.000 0.413 35 F N 2.531 122.525 119.950 0.073 0.000 2.569 35 F HA 0.448 4.975 4.527 -0.000 0.000 0.312 35 F C -0.122 175.602 175.800 -0.126 0.000 1.109 35 F CA -0.537 57.455 58.000 -0.013 0.000 0.919 35 F CB 1.949 40.927 39.000 -0.037 0.000 1.211 35 F HN 0.465 nan 8.300 nan 0.000 0.446 36 Q N 3.834 123.492 119.800 -0.236 0.000 2.288 36 Q HA 0.365 4.705 4.340 -0.000 0.000 0.258 36 Q C 0.435 176.290 176.000 -0.243 0.000 0.957 36 Q CA -0.044 55.355 55.803 -0.675 0.000 0.919 36 Q CB 0.824 28.876 28.738 -1.144 0.000 1.185 36 Q HN 0.879 nan 8.270 nan 0.000 0.408 37 I N -0.361 120.111 120.570 -0.164 0.000 4.139 37 I HA 0.507 4.677 4.170 -0.000 0.000 0.335 37 I C -0.213 175.844 176.117 -0.100 0.000 1.327 37 I CA -0.245 60.993 61.300 -0.103 0.000 1.112 37 I CB 0.697 38.661 38.000 -0.060 0.000 1.058 37 I HN 0.380 nan 8.210 nan 0.000 0.396 38 D N -0.197 120.139 120.400 -0.107 0.000 2.713 38 D HA 0.249 4.889 4.640 -0.000 0.000 0.306 38 D C 0.702 176.942 176.300 -0.100 0.000 1.299 38 D CA -0.080 53.877 54.000 -0.072 0.000 0.823 38 D CB 1.826 42.619 40.800 -0.011 0.000 1.353 38 D HN -0.146 nan 8.370 nan 0.000 0.447 39 T N -0.185 114.305 114.554 -0.107 0.000 2.665 39 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 39 T C 0.753 175.188 174.700 -0.442 0.000 1.035 39 T CA 1.620 63.536 62.100 -0.307 0.000 1.151 39 T CB -0.307 68.350 68.868 -0.352 0.000 0.862 39 T HN 0.380 nan 8.240 nan 0.000 0.438 40 Y N 1.009 121.362 120.300 0.087 0.000 2.699 40 Y HA 0.407 4.957 4.550 -0.000 0.000 0.282 40 Y C 0.087 176.078 175.900 0.153 0.000 1.058 40 Y CA -0.728 57.451 58.100 0.132 0.000 1.194 40 Y CB 0.302 38.824 38.460 0.104 0.000 1.193 40 Y HN -0.025 nan 8.280 nan 0.000 0.562 41 T N -0.067 114.621 114.554 0.224 0.000 2.921 41 T HA 0.686 5.036 4.350 -0.000 0.000 0.297 41 T C 0.156 174.955 174.700 0.165 0.000 1.013 41 T CA -0.821 61.392 62.100 0.188 0.000 0.990 41 T CB 1.800 70.731 68.868 0.104 0.000 1.023 41 T HN 0.395 nan 8.240 nan 0.000 0.447 42 G N 1.584 110.537 108.800 0.254 0.000 2.537 42 G HA2 0.790 4.750 3.960 -0.000 0.000 0.308 42 G HA3 0.790 4.750 3.960 -0.000 0.000 0.308 42 G C -1.411 173.609 174.900 0.200 0.000 1.237 42 G CA -0.785 44.487 45.100 0.286 0.000 0.968 42 G HN 0.712 nan 8.290 nan 0.000 0.481 43 M N 1.217 120.938 119.600 0.202 0.000 2.446 43 M HA 0.536 5.016 4.480 -0.000 0.000 0.294 43 M C -0.355 176.079 176.300 0.224 0.000 1.158 43 M CA -0.618 54.790 55.300 0.180 0.000 0.899 43 M CB 2.451 35.128 32.600 0.128 0.000 1.687 43 M HN 0.720 nan 8.290 nan 0.000 0.455 44 T N 2.404 117.062 114.554 0.173 0.000 2.918 44 T HA 0.802 5.152 4.350 -0.000 0.000 0.286 44 T C -0.393 174.402 174.700 0.160 0.000 1.026 44 T CA -0.835 61.365 62.100 0.167 0.000 1.031 44 T CB 1.277 70.210 68.868 0.107 0.000 1.046 44 T HN 0.696 nan 8.240 nan 0.000 0.479 45 I N -0.613 120.062 120.570 0.175 0.000 2.509 45 I HA 0.917 5.087 4.170 -0.000 0.000 0.293 45 I C -0.622 175.564 176.117 0.115 0.000 1.020 45 I CA -1.462 59.925 61.300 0.144 0.000 1.088 45 I CB 1.713 39.818 38.000 0.175 0.000 1.267 45 I HN 0.982 nan 8.210 nan 0.000 0.430 46 A N 3.749 126.625 122.820 0.093 0.000 2.556 46 A HA 1.028 5.348 4.320 -0.000 0.000 0.294 46 A C 0.031 177.661 177.584 0.076 0.000 1.091 46 A CA -0.138 51.949 52.037 0.083 0.000 0.704 46 A CB 1.208 20.255 19.000 0.079 0.000 1.300 46 A HN 2.033 nan 8.150 nan 0.000 0.406 47 G N -0.883 107.961 108.800 0.072 0.000 2.416 47 G HA2 0.322 4.282 3.960 -0.000 0.000 0.203 47 G HA3 0.322 4.282 3.960 -0.000 0.000 0.203 47 G C -0.679 174.261 174.900 0.066 0.000 1.227 47 G CA -0.183 44.956 45.100 0.066 0.000 1.041 47 G HN 2.043 nan 8.290 nan 0.000 0.546 48 L N 1.177 122.438 121.223 0.063 0.000 2.418 48 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 48 L C 1.826 178.735 176.870 0.064 0.000 1.135 48 L CA 0.670 55.545 54.840 0.059 0.000 0.870 48 L CB 1.141 43.231 42.059 0.052 0.000 1.154 48 L HN 0.730 nan 8.230 nan 0.000 0.462 49 V N 5.413 125.362 119.914 0.060 0.000 2.295 49 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 49 V C 2.183 178.307 176.094 0.050 0.000 1.049 49 V CA 2.210 64.546 62.300 0.060 0.000 1.024 49 V CB -1.386 30.473 31.823 0.060 0.000 0.648 49 V HN 1.046 nan 8.190 nan 0.000 0.447 50 G N -0.381 108.445 108.800 0.045 0.000 2.440 50 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 50 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 50 G C 1.250 176.186 174.900 0.060 0.000 1.154 50 G CA 1.180 46.304 45.100 0.040 0.000 0.767 50 G HN 0.501 nan 8.290 nan 0.000 0.552 51 D N 0.944 121.396 120.400 0.087 0.000 2.084 51 D HA -0.041 4.599 4.640 -0.000 0.000 0.194 51 D C 2.872 179.243 176.300 0.118 0.000 0.990 51 D CA 1.379 55.481 54.000 0.171 0.000 0.826 51 D CB -0.629 40.289 40.800 0.196 0.000 0.971 51 D HN 0.286 nan 8.370 nan 0.000 0.453 52 A N 0.762 123.622 122.820 0.066 0.000 1.883 52 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 52 A C 2.130 179.682 177.584 -0.053 0.000 1.186 52 A CA 1.757 53.802 52.037 0.013 0.000 0.624 52 A CB -0.724 18.305 19.000 0.048 0.000 0.822 52 A HN 0.261 nan 8.150 nan 0.000 0.444 53 Q N -0.630 119.146 119.800 -0.039 0.000 2.084 53 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 53 Q C 2.142 178.080 176.000 -0.103 0.000 0.978 53 Q CA 1.529 57.269 55.803 -0.104 0.000 0.844 53 Q CB -0.379 28.330 28.738 -0.048 0.000 0.898 53 Q HN 0.487 nan 8.270 nan 0.000 0.426 54 V N 1.246 121.142 119.914 -0.030 0.000 2.332 54 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 54 V C 2.174 178.238 176.094 -0.050 0.000 1.055 54 V CA 1.619 63.918 62.300 -0.003 0.000 1.038 54 V CB -0.476 31.399 31.823 0.088 0.000 0.651 54 V HN 0.360 nan 8.190 nan 0.000 0.450 55 L N -0.695 120.455 121.223 -0.121 0.000 2.093 55 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 55 L C 2.453 179.247 176.870 -0.127 0.000 1.085 55 L CA 0.988 55.718 54.840 -0.183 0.000 0.755 55 L CB -0.597 41.293 42.059 -0.282 0.000 0.904 55 L HN 0.205 nan 8.230 nan 0.000 0.435 56 V N -0.089 119.699 119.914 -0.209 0.000 2.287 56 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 56 V C 2.628 178.577 176.094 -0.241 0.000 1.053 56 V CA 1.781 63.887 62.300 -0.324 0.000 1.027 56 V CB -0.642 30.745 31.823 -0.726 0.000 0.646 56 V HN 0.427 nan 8.190 nan 0.000 0.447 57 R N -1.173 119.217 120.500 -0.185 0.000 2.081 57 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 57 R C 2.344 178.597 176.300 -0.079 0.000 1.131 57 R CA 2.099 58.127 56.100 -0.120 0.000 0.960 57 R CB -0.594 29.660 30.300 -0.076 0.000 0.856 57 R HN 0.645 nan 8.270 nan 0.000 0.436 58 Y N 1.195 121.419 120.300 -0.128 0.000 2.145 58 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 58 Y C 2.307 178.143 175.900 -0.107 0.000 1.145 58 Y CA 1.553 59.590 58.100 -0.106 0.000 1.148 58 Y CB -0.054 38.337 38.460 -0.116 0.000 0.981 58 Y HN -0.100 nan 8.280 nan 0.000 0.507 59 M N 0.658 120.211 119.600 -0.078 0.000 2.086 59 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 59 M C 2.022 178.199 176.300 -0.205 0.000 1.067 59 M CA 1.761 56.976 55.300 -0.141 0.000 1.116 59 M CB -1.134 31.434 32.600 -0.054 0.000 1.348 59 M HN 0.263 nan 8.290 nan 0.000 0.407 60 K N -0.019 120.276 120.400 -0.176 0.000 2.074 60 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 60 K C 2.105 178.600 176.600 -0.175 0.000 1.048 60 K CA 1.682 57.876 56.287 -0.155 0.000 0.926 60 K CB -0.311 32.108 32.500 -0.135 0.000 0.713 60 K HN 0.328 nan 8.250 nan 0.000 0.444 61 A N 1.354 124.038 122.820 -0.227 0.000 1.855 61 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 61 A C 2.116 179.539 177.584 -0.269 0.000 1.191 61 A CA 1.798 53.698 52.037 -0.228 0.000 0.613 61 A CB -0.445 18.413 19.000 -0.236 0.000 0.829 61 A HN 0.277 nan 8.150 nan 0.000 0.442 62 E N 0.391 120.314 120.200 -0.462 0.000 2.072 62 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 62 E C 1.835 178.334 176.600 -0.168 0.000 0.985 62 E CA 1.223 57.383 56.400 -0.399 0.000 0.801 62 E CB -0.416 28.866 29.700 -0.696 0.000 0.750 62 E HN 0.584 nan 8.360 nan 0.000 0.452 63 L N 0.254 121.379 121.223 -0.164 0.000 2.141 63 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 63 L C 2.627 179.490 176.870 -0.011 0.000 1.094 63 L CA 1.554 56.349 54.840 -0.076 0.000 0.763 63 L CB -0.548 41.455 42.059 -0.093 0.000 0.908 63 L HN 0.288 nan 8.230 nan 0.000 0.437 64 E N 0.851 121.019 120.200 -0.052 0.000 2.051 64 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 64 E C 2.256 178.851 176.600 -0.008 0.000 0.991 64 E CA 1.095 57.476 56.400 -0.032 0.000 0.799 64 E CB -0.029 29.637 29.700 -0.056 0.000 0.748 64 E HN 0.240 nan 8.360 nan 0.000 0.449 65 L N 0.420 121.629 121.223 -0.023 0.000 1.989 65 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 65 L C 2.284 179.173 176.870 0.031 0.000 1.071 65 L CA 2.101 56.935 54.840 -0.010 0.000 0.749 65 L CB -1.024 41.018 42.059 -0.029 0.000 0.890 65 L HN 0.320 nan 8.230 nan 0.000 0.431 66 Y N 0.235 120.498 120.300 -0.061 0.000 2.128 66 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 66 Y C 2.934 178.818 175.900 -0.027 0.000 1.154 66 Y CA 2.322 60.398 58.100 -0.041 0.000 1.149 66 Y CB -0.250 38.184 38.460 -0.043 0.000 0.976 66 Y HN 0.205 nan 8.280 nan 0.000 0.505 67 R N 0.028 120.637 120.500 0.181 0.000 2.091 67 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 67 R C 2.163 178.465 176.300 0.003 0.000 1.136 67 R CA 1.995 58.154 56.100 0.098 0.000 0.959 67 R CB -0.463 29.888 30.300 0.085 0.000 0.856 67 R HN 0.457 nan 8.270 nan 0.000 0.437 68 L N 0.109 121.324 121.223 -0.012 0.000 2.056 68 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 68 L C 2.573 179.406 176.870 -0.062 0.000 1.078 68 L CA 1.412 56.233 54.840 -0.031 0.000 0.749 68 L CB -0.386 41.657 42.059 -0.027 0.000 0.901 68 L HN 0.299 nan 8.230 nan 0.000 0.433 69 Q N -0.396 119.344 119.800 -0.101 0.000 2.083 69 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 69 Q C 2.191 178.079 176.000 -0.188 0.000 0.969 69 Q CA 1.245 56.962 55.803 -0.144 0.000 0.838 69 Q CB 0.050 28.678 28.738 -0.182 0.000 0.900 69 Q HN 0.242 nan 8.270 nan 0.000 0.436 70 R N -0.146 120.191 120.500 -0.270 0.000 2.254 70 R HA 0.173 4.513 4.340 -0.000 0.000 0.195 70 R C 0.196 176.430 176.300 -0.111 0.000 0.957 70 R CA 0.198 56.142 56.100 -0.259 0.000 1.024 70 R CB 0.283 30.310 30.300 -0.455 0.000 0.952 70 R HN 0.127 nan 8.270 nan 0.000 0.484 71 R N -1.071 119.387 120.500 -0.070 0.000 4.000 71 R HA -0.149 4.191 4.340 -0.000 0.000 0.362 71 R C -0.518 175.790 176.300 0.013 0.000 1.183 71 R CA 1.091 57.179 56.100 -0.020 0.000 1.011 71 R CB -2.477 27.811 30.300 -0.021 0.000 1.501 71 R HN 0.237 nan 8.270 nan 0.000 0.553 72 V N -3.449 116.484 119.914 0.031 0.000 3.078 72 V HA 0.510 4.630 4.120 -0.000 0.000 0.311 72 V C -0.027 176.157 176.094 0.150 0.000 1.138 72 V CA -1.321 61.029 62.300 0.083 0.000 1.007 72 V CB 2.240 34.112 31.823 0.080 0.000 1.045 72 V HN 0.134 nan 8.190 nan 0.000 0.432 73 N N 2.145 120.942 118.700 0.162 0.000 2.492 73 N HA 0.356 5.096 4.740 -0.000 0.000 0.260 73 N C -0.042 175.581 175.510 0.188 0.000 1.215 73 N CA -0.201 52.958 53.050 0.181 0.000 0.923 73 N CB 0.663 39.262 38.487 0.186 0.000 1.092 73 N HN 0.919 nan 8.380 nan 0.000 0.448 74 M N 2.872 122.539 119.600 0.112 0.000 2.284 74 M HA 0.060 4.540 4.480 -0.000 0.000 0.351 74 M C -2.159 174.100 176.300 -0.069 0.000 1.443 74 M CA -0.920 54.286 55.300 -0.158 0.000 1.031 74 M CB 0.437 32.701 32.600 -0.560 0.000 1.893 74 M HN 0.327 nan 8.290 nan 0.000 0.456 75 P HA -0.046 nan 4.420 nan 0.000 0.267 75 P C 0.586 177.826 177.300 -0.100 0.000 1.200 75 P CA -0.290 62.789 63.100 -0.035 0.000 0.772 75 P CB 0.366 32.045 31.700 -0.035 0.000 0.855 76 I N 1.898 122.437 120.570 -0.053 0.000 2.226 76 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 76 I C 1.995 177.904 176.117 -0.347 0.000 1.100 76 I CA 1.730 62.988 61.300 -0.069 0.000 1.374 76 I CB -1.328 36.775 38.000 0.171 0.000 1.057 76 I HN 0.559 nan 8.210 nan 0.000 0.413 77 E N 1.037 120.993 120.200 -0.407 0.000 2.153 77 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 77 E C 2.288 178.604 176.600 -0.474 0.000 0.988 77 E CA 1.224 57.241 56.400 -0.638 0.000 0.811 77 E CB 0.102 29.649 29.700 -0.255 0.000 0.746 77 E HN 0.463 nan 8.360 nan 0.000 0.466 78 A N 0.191 122.827 122.820 -0.306 0.000 1.898 78 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 78 A C 2.350 179.762 177.584 -0.287 0.000 1.181 78 A CA 1.229 53.111 52.037 -0.259 0.000 0.620 78 A CB -0.543 18.318 19.000 -0.233 0.000 0.819 78 A HN 0.203 nan 8.150 nan 0.000 0.442 79 V N 0.061 119.797 119.914 -0.297 0.000 2.255 79 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 79 V C 3.063 179.003 176.094 -0.256 0.000 1.051 79 V CA 2.127 64.280 62.300 -0.245 0.000 1.018 79 V CB -1.362 30.353 31.823 -0.180 0.000 0.641 79 V HN 0.607 nan 8.190 nan 0.000 0.445 80 A N -0.459 122.115 122.820 -0.409 0.000 1.933 80 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 80 A C 2.387 179.803 177.584 -0.279 0.000 1.175 80 A CA 2.486 54.275 52.037 -0.413 0.000 0.628 80 A CB -0.947 17.535 19.000 -0.862 0.000 0.814 80 A HN 0.520 nan 8.150 nan 0.000 0.444 81 T N 0.055 114.438 114.554 -0.285 0.000 2.777 81 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 81 T C 1.842 176.468 174.700 -0.124 0.000 1.040 81 T CA 1.435 63.430 62.100 -0.175 0.000 1.141 81 T CB -0.380 68.391 68.868 -0.160 0.000 0.868 81 T HN 0.335 nan 8.240 nan 0.000 0.444 82 L N 1.035 122.180 121.223 -0.130 0.000 1.989 82 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 82 L C 2.201 179.026 176.870 -0.076 0.000 1.071 82 L CA 1.667 56.458 54.840 -0.083 0.000 0.749 82 L CB -0.774 41.240 42.059 -0.075 0.000 0.890 82 L HN 0.237 nan 8.230 nan 0.000 0.431 83 L N -1.227 119.941 121.223 -0.093 0.000 2.046 83 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 83 L C 2.519 179.336 176.870 -0.087 0.000 1.077 83 L CA 1.468 56.250 54.840 -0.097 0.000 0.747 83 L CB -0.583 41.421 42.059 -0.092 0.000 0.896 83 L HN 0.289 nan 8.230 nan 0.000 0.432 84 S N -0.019 115.634 115.700 -0.079 0.000 2.359 84 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 84 S C 1.719 176.289 174.600 -0.050 0.000 1.038 84 S CA 1.638 59.803 58.200 -0.057 0.000 1.051 84 S CB -0.447 62.718 63.200 -0.058 0.000 0.944 84 S HN 0.457 nan 8.310 nan 0.000 0.433 85 N N 1.272 119.939 118.700 -0.054 0.000 2.043 85 N HA -0.061 4.679 4.740 -0.000 0.000 0.193 85 N C 1.768 177.252 175.510 -0.043 0.000 1.037 85 N CA 1.325 54.349 53.050 -0.042 0.000 0.851 85 N CB -0.477 37.987 38.487 -0.038 0.000 1.027 85 N HN 0.409 nan 8.380 nan 0.000 0.422 86 M N 0.083 119.642 119.600 -0.068 0.000 2.065 86 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 86 M C 1.808 178.101 176.300 -0.012 0.000 1.069 86 M CA 1.384 56.634 55.300 -0.084 0.000 1.110 86 M CB -0.294 32.187 32.600 -0.199 0.000 1.328 86 M HN 0.032 nan 8.290 nan 0.000 0.405 87 L N 0.233 121.446 121.223 -0.017 0.000 2.056 87 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 87 L C 2.213 179.097 176.870 0.022 0.000 1.078 87 L CA 1.643 56.517 54.840 0.057 0.000 0.749 87 L CB -1.300 40.772 42.059 0.021 0.000 0.901 87 L HN 0.430 nan 8.230 nan 0.000 0.433 88 N N -0.331 118.359 118.700 -0.018 0.000 2.166 88 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 88 N C 1.784 177.270 175.510 -0.040 0.000 1.019 88 N CA 1.080 54.104 53.050 -0.044 0.000 0.856 88 N CB 0.130 38.591 38.487 -0.043 0.000 0.993 88 N HN 0.494 nan 8.380 nan 0.000 0.426 89 Q N 0.013 119.804 119.800 -0.015 0.000 2.181 89 Q HA -0.116 4.224 4.340 -0.000 0.000 0.205 89 Q C 1.480 177.480 176.000 0.000 0.000 0.980 89 Q CA 1.460 57.260 55.803 -0.004 0.000 0.862 89 Q CB 0.126 28.863 28.738 -0.002 0.000 0.905 89 Q HN 0.393 nan 8.270 nan 0.000 0.429 90 V N -1.673 118.239 119.914 -0.002 0.000 3.099 90 V HA 0.133 4.253 4.120 -0.000 0.000 0.356 90 V C 1.289 177.347 176.094 -0.060 0.000 1.364 90 V CA 0.009 62.294 62.300 -0.025 0.000 1.229 90 V CB -0.142 31.645 31.823 -0.061 0.000 1.227 90 V HN 0.227 nan 8.190 nan 0.000 0.493 91 K N 0.049 120.381 120.400 -0.114 0.000 2.152 91 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 91 K C 1.487 177.921 176.600 -0.277 0.000 1.048 91 K CA 2.197 58.344 56.287 -0.233 0.000 0.933 91 K CB -0.654 31.635 32.500 -0.353 0.000 0.721 91 K HN 0.542 nan 8.250 nan 0.000 0.447 92 Y N 0.064 120.349 120.300 -0.024 0.000 2.511 92 Y HA 0.211 4.761 4.550 -0.000 0.000 0.279 92 Y C 0.771 176.645 175.900 -0.043 0.000 1.157 92 Y CA -0.227 57.856 58.100 -0.027 0.000 1.300 92 Y CB 0.537 38.984 38.460 -0.022 0.000 1.052 92 Y HN 0.018 nan 8.280 nan 0.000 0.529 93 M N 1.685 121.304 119.600 0.031 0.000 2.952 93 M HA 0.289 4.769 4.480 -0.000 0.000 0.259 93 M C -2.988 173.232 176.300 -0.133 0.000 1.306 93 M CA -1.544 53.732 55.300 -0.041 0.000 0.626 93 M CB 0.446 33.016 32.600 -0.049 0.000 1.423 93 M HN -0.137 nan 8.290 nan 0.000 0.459 94 P HA 0.249 nan 4.420 nan 0.000 0.276 94 P C -1.024 176.160 177.300 -0.193 0.000 1.252 94 P CA -0.216 62.810 63.100 -0.123 0.000 0.802 94 P CB 0.624 32.295 31.700 -0.048 0.000 1.035 95 Y N 0.513 120.792 120.300 -0.036 0.000 2.480 95 Y HA 0.115 4.665 4.550 -0.000 0.000 0.341 95 Y C 1.488 177.377 175.900 -0.019 0.000 1.031 95 Y CA -0.059 58.023 58.100 -0.029 0.000 1.295 95 Y CB 0.151 38.588 38.460 -0.038 0.000 1.162 95 Y HN 0.047 nan 8.280 nan 0.000 0.523 96 M N 6.396 126.060 119.600 0.106 0.000 3.422 96 M HA 0.203 4.683 4.480 -0.000 0.000 0.248 96 M C -0.622 175.725 176.300 0.078 0.000 1.433 96 M CA -0.118 55.223 55.300 0.068 0.000 1.592 96 M CB -1.146 31.477 32.600 0.039 0.000 1.078 96 M HN 0.483 nan 8.290 nan 0.000 0.578 97 V N -0.014 119.951 119.914 0.085 0.000 3.130 97 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 97 V C -0.971 175.159 176.094 0.059 0.000 1.158 97 V CA -0.972 61.371 62.300 0.072 0.000 1.029 97 V CB 2.549 34.413 31.823 0.069 0.000 1.057 97 V HN 0.584 nan 8.190 nan 0.000 0.436 98 Q N 1.798 121.634 119.800 0.060 0.000 2.353 98 Q HA 0.788 5.128 4.340 -0.000 0.000 0.268 98 Q C -1.547 174.491 176.000 0.064 0.000 1.045 98 Q CA -0.611 55.228 55.803 0.060 0.000 0.811 98 Q CB 2.770 31.549 28.738 0.067 0.000 1.305 98 Q HN 0.744 nan 8.270 nan 0.000 0.447 99 L N 2.646 123.905 121.223 0.061 0.000 2.381 99 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 99 L C -0.906 176.015 176.870 0.085 0.000 0.997 99 L CA -0.844 54.036 54.840 0.066 0.000 0.818 99 L CB 1.626 43.708 42.059 0.039 0.000 1.310 99 L HN 0.385 nan 8.230 nan 0.000 0.416 100 L N 2.894 124.176 121.223 0.098 0.000 2.329 100 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 100 L C -0.780 176.168 176.870 0.130 0.000 1.014 100 L CA -0.890 54.020 54.840 0.117 0.000 0.814 100 L CB 2.301 44.422 42.059 0.104 0.000 1.257 100 L HN 0.263 nan 8.230 nan 0.000 0.424 101 V N 1.691 121.703 119.914 0.163 0.000 2.487 101 V HA 0.780 4.900 4.120 -0.000 0.000 0.298 101 V C 0.219 176.450 176.094 0.228 0.000 1.028 101 V CA -0.371 62.029 62.300 0.165 0.000 0.860 101 V CB 1.817 33.707 31.823 0.111 0.000 0.991 101 V HN 0.901 nan 8.190 nan 0.000 0.427 102 G N 2.125 111.048 108.800 0.205 0.000 2.563 102 G HA2 0.875 4.835 3.960 -0.000 0.000 0.302 102 G HA3 0.875 4.835 3.960 -0.000 0.000 0.302 102 G C -0.465 174.570 174.900 0.225 0.000 1.301 102 G CA -0.183 45.047 45.100 0.217 0.000 0.965 102 G HN 1.210 nan 8.290 nan 0.000 0.480 103 G N -0.598 108.344 108.800 0.237 0.000 2.342 103 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 103 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 103 G C -1.812 173.218 174.900 0.216 0.000 1.313 103 G CA -0.744 44.498 45.100 0.238 0.000 0.830 103 G HN 0.628 nan 8.290 nan 0.000 0.506 104 I N 1.801 122.487 120.570 0.194 0.000 2.406 104 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 104 I C -0.121 176.036 176.117 0.065 0.000 0.999 104 I CA -0.516 60.836 61.300 0.086 0.000 1.124 104 I CB 1.259 39.257 38.000 -0.003 0.000 1.289 104 I HN 0.851 nan 8.210 nan 0.000 0.441 105 D N 3.040 123.501 120.400 0.102 0.000 3.168 105 D HA 0.028 4.668 4.640 -0.000 0.000 0.219 105 D C 1.390 177.692 176.300 0.004 0.000 1.310 105 D CA 0.467 54.502 54.000 0.059 0.000 1.348 105 D CB -0.294 40.584 40.800 0.130 0.000 0.925 105 D HN 0.439 nan 8.370 nan 0.000 0.185 106 T N -2.307 112.284 114.554 0.061 0.000 3.088 106 T HA 0.524 4.874 4.350 -0.000 0.000 0.259 106 T C 0.706 175.400 174.700 -0.010 0.000 1.122 106 T CA 0.312 62.425 62.100 0.022 0.000 1.095 106 T CB -0.188 68.707 68.868 0.046 0.000 0.930 106 T HN 0.573 nan 8.240 nan 0.000 0.508 107 A N 1.026 123.824 122.820 -0.036 0.000 2.610 107 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 107 A C -3.268 174.082 177.584 -0.390 0.000 1.086 107 A CA -1.971 49.950 52.037 -0.193 0.000 0.677 107 A CB 0.829 19.702 19.000 -0.211 0.000 1.278 107 A HN 0.059 nan 8.150 nan 0.000 0.414 108 P HA 0.470 nan 4.420 nan 0.000 0.275 108 P C -1.108 175.876 177.300 -0.527 0.000 1.228 108 P CA 0.353 63.291 63.100 -0.270 0.000 0.786 108 P CB 0.412 32.039 31.700 -0.121 0.000 0.927 109 H N -0.149 118.955 119.070 0.056 0.000 2.974 109 H HA 0.441 4.997 4.556 -0.000 0.000 0.366 109 H C -1.158 174.183 175.328 0.022 0.000 1.155 109 H CA -0.684 55.370 56.048 0.009 0.000 1.186 109 H CB 1.704 31.559 29.762 0.155 0.000 1.799 109 H HN 0.066 nan 8.280 nan 0.000 0.541 110 V N 3.426 123.337 119.914 -0.004 0.000 2.588 110 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 110 V C -0.874 175.110 176.094 -0.183 0.000 1.042 110 V CA -0.595 61.715 62.300 0.016 0.000 0.877 110 V CB 1.520 33.346 31.823 0.005 0.000 0.996 110 V HN 0.479 nan 8.190 nan 0.000 0.425 111 F N 1.585 121.568 119.950 0.056 0.000 2.520 111 F HA 0.608 5.135 4.527 -0.000 0.000 0.322 111 F C 0.592 176.411 175.800 0.032 0.000 1.103 111 F CA -0.372 57.646 58.000 0.031 0.000 0.926 111 F CB 2.365 41.372 39.000 0.012 0.000 1.154 111 F HN 0.351 nan 8.300 nan 0.000 0.453 112 S N 3.483 119.294 115.700 0.184 0.000 2.489 112 S HA 0.773 5.243 4.470 -0.000 0.000 0.291 112 S C -0.764 173.912 174.600 0.126 0.000 1.151 112 S CA -0.470 57.810 58.200 0.133 0.000 1.082 112 S CB 1.031 64.289 63.200 0.098 0.000 1.019 112 S HN 0.351 nan 8.310 nan 0.000 0.492 113 I N 2.913 123.539 120.570 0.092 0.000 2.499 113 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 113 I C -0.481 175.662 176.117 0.043 0.000 1.048 113 I CA -0.666 60.669 61.300 0.059 0.000 1.062 113 I CB 2.053 40.073 38.000 0.033 0.000 1.238 113 I HN 0.596 nan 8.210 nan 0.000 0.426 114 D N 4.780 125.199 120.400 0.031 0.000 2.487 114 D HA 0.523 5.163 4.640 -0.000 0.000 0.262 114 D C 0.855 177.166 176.300 0.018 0.000 1.130 114 D CA -0.694 53.321 54.000 0.025 0.000 1.038 114 D CB 1.077 41.888 40.800 0.018 0.000 1.142 114 D HN 0.465 nan 8.370 nan 0.000 0.575 115 A N -0.715 122.116 122.820 0.020 0.000 2.209 115 A HA 0.314 4.634 4.320 -0.000 0.000 0.212 115 A C 1.673 179.257 177.584 0.001 0.000 1.158 115 A CA 1.062 53.115 52.037 0.027 0.000 0.742 115 A CB -0.862 18.157 19.000 0.031 0.000 0.790 115 A HN 0.638 nan 8.150 nan 0.000 0.472 116 A N -1.719 121.087 122.820 -0.024 0.000 2.423 116 A HA 0.468 4.788 4.320 -0.000 0.000 0.246 116 A C 1.534 179.093 177.584 -0.042 0.000 1.278 116 A CA 0.844 52.846 52.037 -0.058 0.000 0.903 116 A CB -0.762 18.187 19.000 -0.085 0.000 0.997 116 A HN 1.701 nan 8.150 nan 0.000 0.510 117 G N -1.065 107.723 108.800 -0.020 0.000 2.143 117 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.248 117 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.248 117 G C 0.657 175.547 174.900 -0.015 0.000 0.991 117 G CA 0.170 45.258 45.100 -0.021 0.000 0.689 117 G HN 1.435 nan 8.290 nan 0.000 0.522 118 G N -0.185 108.611 108.800 -0.008 0.000 2.364 118 G HA2 0.543 4.503 3.960 -0.000 0.000 0.267 118 G HA3 0.543 4.503 3.960 -0.000 0.000 0.267 118 G C 0.077 174.992 174.900 0.025 0.000 1.233 118 G CA 0.947 46.049 45.100 0.004 0.000 0.885 118 G HN 1.237 nan 8.290 nan 0.000 0.490 119 S N 1.369 117.094 115.700 0.042 0.000 2.561 119 S HA 0.646 5.116 4.470 -0.000 0.000 0.303 119 S C -0.733 173.954 174.600 0.144 0.000 1.110 119 S CA -0.590 57.665 58.200 0.092 0.000 1.034 119 S CB 1.455 64.690 63.200 0.058 0.000 1.010 119 S HN 0.537 nan 8.310 nan 0.000 0.482 120 V N 4.541 124.556 119.914 0.167 0.000 2.638 120 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 120 V C -0.078 176.036 176.094 0.033 0.000 1.052 120 V CA -0.881 61.484 62.300 0.109 0.000 0.885 120 V CB 1.785 33.625 31.823 0.029 0.000 0.999 120 V HN 0.945 nan 8.190 nan 0.000 0.424 121 E N 2.969 123.080 120.200 -0.150 0.000 2.354 121 E HA 0.353 4.703 4.350 -0.000 0.000 0.269 121 E C -1.156 175.253 176.600 -0.318 0.000 1.036 121 E CA -0.142 55.900 56.400 -0.597 0.000 0.876 121 E CB 1.000 30.217 29.700 -0.805 0.000 1.009 121 E HN 0.733 nan 8.360 nan 0.000 0.416 122 D N 2.179 122.392 120.400 -0.312 0.000 2.579 122 D HA 0.149 4.789 4.640 -0.000 0.000 0.257 122 D C 0.941 177.100 176.300 -0.235 0.000 1.176 122 D CA -0.522 53.334 54.000 -0.241 0.000 0.914 122 D CB 1.302 41.976 40.800 -0.210 0.000 1.431 122 D HN 0.530 nan 8.370 nan 0.000 0.454 123 I N -0.939 119.466 120.570 -0.276 0.000 2.546 123 I HA 0.070 4.240 4.170 -0.000 0.000 0.255 123 I C 0.150 176.143 176.117 -0.206 0.000 1.163 123 I CA 0.766 61.936 61.300 -0.216 0.000 1.457 123 I CB -0.219 37.668 38.000 -0.188 0.000 1.092 123 I HN 0.282 nan 8.210 nan 0.000 0.434 124 Y N -0.165 119.987 120.300 -0.246 0.000 2.656 124 Y HA 0.876 5.426 4.550 -0.000 0.000 0.334 124 Y C -0.942 174.874 175.900 -0.140 0.000 1.179 124 Y CA -1.496 56.455 58.100 -0.248 0.000 1.050 124 Y CB 0.565 38.763 38.460 -0.438 0.000 1.308 124 Y HN 0.079 nan 8.280 nan 0.000 0.456 125 A N 0.913 123.812 122.820 0.132 0.000 2.601 125 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 125 A C -1.472 176.064 177.584 -0.080 0.000 1.075 125 A CA -0.192 51.897 52.037 0.088 0.000 0.671 125 A CB 1.482 20.539 19.000 0.096 0.000 1.277 125 A HN 1.358 nan 8.150 nan 0.000 0.417 126 S N -0.751 114.876 115.700 -0.122 0.000 2.541 126 S HA 0.865 5.335 4.470 -0.000 0.000 0.271 126 S C -0.541 174.108 174.600 0.082 0.000 1.133 126 S CA 0.367 58.486 58.200 -0.135 0.000 0.876 126 S CB 1.633 64.570 63.200 -0.438 0.000 1.105 126 S HN 2.042 nan 8.310 nan 0.000 0.470 127 T N 0.155 114.752 114.554 0.070 0.000 2.901 127 T HA 0.936 5.286 4.350 -0.000 0.000 0.293 127 T C 0.367 175.121 174.700 0.089 0.000 1.084 127 T CA -0.052 62.108 62.100 0.100 0.000 1.008 127 T CB 0.840 69.761 68.868 0.089 0.000 1.170 127 T HN 2.061 nan 8.240 nan 0.000 0.509 128 G N 0.626 109.480 108.800 0.091 0.000 2.661 128 G HA2 0.023 3.983 3.960 -0.000 0.000 0.685 128 G HA3 0.023 3.983 3.960 -0.000 0.000 0.685 128 G C 0.663 175.621 174.900 0.098 0.000 1.298 128 G CA 0.347 45.499 45.100 0.088 0.000 0.855 128 G HN 1.869 nan 8.290 nan 0.000 0.560 129 S N -1.004 114.756 115.700 0.101 0.000 2.440 129 S HA 0.055 4.525 4.470 -0.000 0.000 0.238 129 S C 2.288 176.998 174.600 0.183 0.000 1.010 129 S CA 2.017 60.289 58.200 0.120 0.000 0.972 129 S CB -0.134 63.138 63.200 0.120 0.000 0.774 129 S HN 2.121 nan 8.310 nan 0.000 0.501 130 G N 1.335 110.256 108.800 0.202 0.000 3.042 130 G HA2 0.105 4.065 3.960 -0.000 0.000 0.212 130 G HA3 0.105 4.065 3.960 -0.000 0.000 0.212 130 G C 1.449 176.508 174.900 0.265 0.000 1.166 130 G CA 0.460 45.760 45.100 0.334 0.000 0.767 130 G HN 0.680 nan 8.290 nan 0.000 0.546 131 S N 1.837 117.626 115.700 0.147 0.000 2.383 131 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 131 S C 0.180 174.880 174.600 0.166 0.000 1.030 131 S CA 1.325 59.605 58.200 0.133 0.000 1.002 131 S CB -1.132 62.179 63.200 0.186 0.000 0.829 131 S HN 0.286 nan 8.310 nan 0.000 0.467 132 P HA -0.011 nan 4.420 nan 0.000 0.216 132 P C 0.976 178.182 177.300 -0.156 0.000 1.150 132 P CA 0.975 64.004 63.100 -0.119 0.000 0.837 132 P CB -0.278 31.170 31.700 -0.421 0.000 0.786 133 F N -0.833 119.170 119.950 0.089 0.000 2.146 133 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 133 F C 2.422 178.238 175.800 0.028 0.000 1.096 133 F CA 0.884 58.914 58.000 0.051 0.000 1.275 133 F CB -1.868 37.150 39.000 0.029 0.000 1.008 133 F HN -0.276 nan 8.300 nan 0.000 0.480 134 V N -0.803 119.211 119.914 0.167 0.000 2.255 134 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 134 V C 2.133 178.190 176.094 -0.062 0.000 1.051 134 V CA 1.893 64.192 62.300 -0.001 0.000 1.018 134 V CB -0.920 30.844 31.823 -0.100 0.000 0.641 134 V HN 0.262 nan 8.190 nan 0.000 0.445 135 Y N 1.363 121.666 120.300 0.006 0.000 2.207 135 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 135 Y C 2.499 178.402 175.900 0.006 0.000 1.156 135 Y CA 1.567 59.675 58.100 0.012 0.000 1.182 135 Y CB -1.167 37.309 38.460 0.027 0.000 0.979 135 Y HN 0.271 nan 8.280 nan 0.000 0.521 136 G N -0.526 108.364 108.800 0.150 0.000 2.491 136 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 136 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 136 G C 1.828 176.768 174.900 0.066 0.000 1.180 136 G CA 1.632 46.792 45.100 0.101 0.000 0.774 136 G HN 0.291 nan 8.290 nan 0.000 0.562 137 V N 0.979 120.917 119.914 0.040 0.000 2.343 137 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 137 V C 2.940 179.010 176.094 -0.040 0.000 1.051 137 V CA 1.513 63.815 62.300 0.004 0.000 1.036 137 V CB -0.459 31.360 31.823 -0.006 0.000 0.654 137 V HN 0.342 nan 8.190 nan 0.000 0.451 138 L N -0.585 120.562 121.223 -0.127 0.000 2.017 138 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 138 L C 2.763 179.563 176.870 -0.117 0.000 1.073 138 L CA 1.394 56.055 54.840 -0.299 0.000 0.745 138 L CB -0.729 40.833 42.059 -0.828 0.000 0.894 138 L HN 0.300 nan 8.230 nan 0.000 0.432 139 E N -0.293 119.931 120.200 0.039 0.000 2.085 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 139 E C 2.378 179.043 176.600 0.108 0.000 0.994 139 E CA 1.642 58.132 56.400 0.150 0.000 0.801 139 E CB -0.168 29.625 29.700 0.155 0.000 0.743 139 E HN 0.316 nan 8.360 nan 0.000 0.453 140 S N -0.285 115.455 115.700 0.067 0.000 2.395 140 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 140 S C 1.609 176.235 174.600 0.043 0.000 1.027 140 S CA 0.932 59.163 58.200 0.052 0.000 0.965 140 S CB 0.192 63.416 63.200 0.039 0.000 0.812 140 S HN 0.213 nan 8.310 nan 0.000 0.482 141 Q N -1.386 118.436 119.800 0.036 0.000 2.211 141 Q HA 0.232 4.572 4.340 -0.000 0.000 0.242 141 Q C -0.534 175.480 176.000 0.025 0.000 0.825 141 Q CA -0.319 55.495 55.803 0.018 0.000 0.951 141 Q CB 0.508 29.245 28.738 -0.001 0.000 1.130 141 Q HN 0.639 nan 8.270 nan 0.000 0.496 142 Y N 1.588 121.841 120.300 -0.078 0.000 2.425 142 Y HA 0.223 4.773 4.550 -0.000 0.000 0.331 142 Y C -0.407 175.495 175.900 0.003 0.000 1.157 142 Y CA 0.251 58.307 58.100 -0.074 0.000 1.372 142 Y CB 1.034 39.396 38.460 -0.163 0.000 1.253 142 Y HN -0.193 nan 8.280 nan 0.000 0.536 143 S N 4.289 119.507 115.700 -0.803 0.000 2.571 143 S HA 0.264 4.734 4.470 -0.000 0.000 0.284 143 S C 0.198 174.250 174.600 -0.914 0.000 1.128 143 S CA -0.727 57.097 58.200 -0.626 0.000 0.970 143 S CB 1.238 64.268 63.200 -0.284 0.000 1.039 143 S HN 0.903 nan 8.310 nan 0.000 0.485 144 E N 2.377 122.288 120.200 -0.481 0.000 2.401 144 E HA -0.059 4.291 4.350 -0.000 0.000 0.199 144 E C 0.895 177.407 176.600 -0.147 0.000 1.023 144 E CA 0.757 57.044 56.400 -0.189 0.000 0.859 144 E CB 0.116 29.848 29.700 0.054 0.000 0.780 144 E HN 0.536 nan 8.360 nan 0.000 0.523 145 K N -0.066 120.232 120.400 -0.170 0.000 2.404 145 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 145 K C 0.421 176.952 176.600 -0.116 0.000 1.023 145 K CA -0.115 56.107 56.287 -0.108 0.000 1.094 145 K CB 0.279 32.730 32.500 -0.081 0.000 0.841 145 K HN 0.106 nan 8.250 nan 0.000 0.523 146 M N 1.895 121.392 119.600 -0.172 0.000 2.252 146 M HA -0.035 4.445 4.480 -0.000 0.000 0.333 146 M C 0.896 177.148 176.300 -0.081 0.000 1.111 146 M CA 0.366 55.585 55.300 -0.135 0.000 1.140 146 M CB 0.568 33.062 32.600 -0.176 0.000 1.538 146 M HN 0.112 nan 8.290 nan 0.000 0.448 147 T N -0.573 113.945 114.554 -0.060 0.000 2.788 147 T HA 0.199 4.549 4.350 -0.000 0.000 0.287 147 T C 1.160 175.841 174.700 -0.033 0.000 1.007 147 T CA -1.112 60.964 62.100 -0.040 0.000 1.005 147 T CB 0.746 69.594 68.868 -0.033 0.000 1.012 147 T HN 0.436 nan 8.240 nan 0.000 0.530 148 V N 1.230 121.130 119.914 -0.023 0.000 2.287 148 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 148 V C 2.615 178.696 176.094 -0.022 0.000 1.053 148 V CA 2.234 64.523 62.300 -0.019 0.000 1.027 148 V CB -0.884 30.930 31.823 -0.016 0.000 0.646 148 V HN 0.891 nan 8.190 nan 0.000 0.447 149 D N -0.250 120.136 120.400 -0.024 0.000 2.133 149 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 149 D C 2.257 178.540 176.300 -0.027 0.000 0.997 149 D CA 1.553 55.539 54.000 -0.024 0.000 0.840 149 D CB -0.162 40.625 40.800 -0.022 0.000 0.947 149 D HN 0.583 nan 8.370 nan 0.000 0.452 150 E N -0.119 120.062 120.200 -0.032 0.000 2.072 150 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 150 E C 2.197 178.776 176.600 -0.035 0.000 0.985 150 E CA 0.957 57.334 56.400 -0.038 0.000 0.801 150 E CB -0.234 29.434 29.700 -0.052 0.000 0.750 150 E HN 0.275 nan 8.360 nan 0.000 0.452 151 G N 0.821 109.604 108.800 -0.029 0.000 2.418 151 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 151 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 151 G C 1.733 176.628 174.900 -0.008 0.000 1.158 151 G CA 0.823 45.919 45.100 -0.006 0.000 0.771 151 G HN 0.124 nan 8.290 nan 0.000 0.545 152 V N 1.395 121.298 119.914 -0.018 0.000 2.287 152 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 152 V C 2.583 178.662 176.094 -0.024 0.000 1.053 152 V CA 2.219 64.505 62.300 -0.024 0.000 1.027 152 V CB -0.432 31.374 31.823 -0.028 0.000 0.646 152 V HN 0.268 nan 8.190 nan 0.000 0.447 153 D N -0.243 120.143 120.400 -0.024 0.000 2.144 153 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 153 D C 1.955 178.241 176.300 -0.024 0.000 0.984 153 D CA 1.135 55.121 54.000 -0.024 0.000 0.834 153 D CB -0.307 40.478 40.800 -0.024 0.000 0.955 153 D HN 0.357 nan 8.370 nan 0.000 0.465 154 L N 0.984 122.193 121.223 -0.023 0.000 1.994 154 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 154 L C 2.427 179.278 176.870 -0.032 0.000 1.071 154 L CA 1.503 56.329 54.840 -0.024 0.000 0.745 154 L CB -0.715 41.336 42.059 -0.012 0.000 0.892 154 L HN 0.068 nan 8.230 nan 0.000 0.431 155 V N -2.297 117.598 119.914 -0.031 0.000 2.407 155 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 155 V C 2.425 178.499 176.094 -0.034 0.000 1.055 155 V CA 1.964 64.240 62.300 -0.040 0.000 1.049 155 V CB -1.015 30.787 31.823 -0.036 0.000 0.662 155 V HN 0.463 nan 8.190 nan 0.000 0.455 156 I N 0.089 120.641 120.570 -0.029 0.000 2.179 156 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 156 I C 3.109 179.212 176.117 -0.024 0.000 1.088 156 I CA 2.014 63.299 61.300 -0.025 0.000 1.357 156 I CB -0.457 37.529 38.000 -0.024 0.000 1.051 156 I HN 0.213 nan 8.210 nan 0.000 0.409 157 R N 0.654 121.140 120.500 -0.024 0.000 2.081 157 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 157 R C 2.453 178.742 176.300 -0.018 0.000 1.131 157 R CA 1.579 57.667 56.100 -0.020 0.000 0.960 157 R CB -0.445 29.844 30.300 -0.019 0.000 0.856 157 R HN 0.392 nan 8.270 nan 0.000 0.436 158 A N 1.190 123.994 122.820 -0.026 0.000 1.873 158 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 158 A C 2.147 179.727 177.584 -0.007 0.000 1.186 158 A CA 1.149 53.171 52.037 -0.024 0.000 0.616 158 A CB -0.466 18.495 19.000 -0.064 0.000 0.823 158 A HN 0.172 nan 8.150 nan 0.000 0.442 159 I N -0.051 120.509 120.570 -0.017 0.000 2.286 159 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 159 I C 2.623 178.733 176.117 -0.013 0.000 1.115 159 I CA 1.422 62.718 61.300 -0.007 0.000 1.392 159 I CB -0.378 37.614 38.000 -0.013 0.000 1.065 159 I HN 0.227 nan 8.210 nan 0.000 0.418 160 S N 0.894 116.583 115.700 -0.019 0.000 2.368 160 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 160 S C 2.286 176.862 174.600 -0.040 0.000 1.030 160 S CA 1.377 59.561 58.200 -0.028 0.000 0.999 160 S CB -0.358 62.828 63.200 -0.025 0.000 0.844 160 S HN 0.556 nan 8.310 nan 0.000 0.459 161 A N 1.691 124.494 122.820 -0.028 0.000 1.902 161 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 161 A C 2.386 179.910 177.584 -0.100 0.000 1.181 161 A CA 1.743 53.756 52.037 -0.039 0.000 0.623 161 A CB -1.178 17.830 19.000 0.014 0.000 0.818 161 A HN 0.518 nan 8.150 nan 0.000 0.443 162 A N -0.085 122.715 122.820 -0.033 0.000 1.908 162 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 162 A C 2.091 179.576 177.584 -0.165 0.000 1.181 162 A CA 1.980 53.982 52.037 -0.059 0.000 0.627 162 A CB -0.491 18.573 19.000 0.107 0.000 0.818 162 A HN 0.557 nan 8.150 nan 0.000 0.445 163 K N -0.686 119.658 120.400 -0.093 0.000 2.147 163 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 163 K C 2.088 178.611 176.600 -0.130 0.000 1.049 163 K CA 1.241 57.477 56.287 -0.085 0.000 0.936 163 K CB -0.077 32.394 32.500 -0.047 0.000 0.722 163 K HN 0.412 nan 8.250 nan 0.000 0.446 164 Q N -0.033 119.670 119.800 -0.162 0.000 2.369 164 Q HA -0.034 4.306 4.340 -0.000 0.000 0.206 164 Q C 1.398 177.253 176.000 -0.241 0.000 0.963 164 Q CA 1.029 56.735 55.803 -0.162 0.000 0.894 164 Q CB 0.418 29.076 28.738 -0.133 0.000 0.965 164 Q HN 0.184 nan 8.270 nan 0.000 0.475 165 R N -0.390 119.849 120.500 -0.436 0.000 2.517 165 R HA 0.131 4.471 4.340 -0.000 0.000 0.265 165 R C -0.350 175.615 176.300 -0.558 0.000 0.921 165 R CA 0.042 55.765 56.100 -0.629 0.000 1.054 165 R CB 0.702 30.290 30.300 -1.186 0.000 1.340 165 R HN 0.050 nan 8.270 nan 0.000 0.551 166 D N 0.632 120.797 120.400 -0.391 0.000 2.453 166 D HA 0.069 4.709 4.640 -0.000 0.000 0.238 166 D C 0.890 177.171 176.300 -0.032 0.000 1.088 166 D CA -0.177 53.776 54.000 -0.077 0.000 0.854 166 D CB 1.420 42.270 40.800 0.083 0.000 1.076 166 D HN -0.037 nan 8.370 nan 0.000 0.533 167 S N 2.437 118.136 115.700 -0.001 0.000 2.507 167 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 167 S C 1.667 176.285 174.600 0.030 0.000 0.988 167 S CA 0.544 58.748 58.200 0.007 0.000 0.944 167 S CB -0.051 63.157 63.200 0.013 0.000 0.762 167 S HN 0.420 nan 8.310 nan 0.000 0.526 168 A N 0.499 123.348 122.820 0.049 0.000 2.278 168 A HA 0.527 4.847 4.320 -0.000 0.000 0.212 168 A C 0.788 178.406 177.584 0.056 0.000 1.213 168 A CA -0.268 51.805 52.037 0.060 0.000 0.840 168 A CB -0.067 18.977 19.000 0.073 0.000 0.866 168 A HN 0.407 nan 8.150 nan 0.000 0.489 169 S N -1.119 114.606 115.700 0.041 0.000 2.536 169 S HA 0.787 5.257 4.470 -0.000 0.000 0.298 169 S C 0.017 174.626 174.600 0.015 0.000 1.083 169 S CA -0.004 58.217 58.200 0.033 0.000 0.995 169 S CB 1.897 65.117 63.200 0.034 0.000 1.058 169 S HN 1.048 nan 8.310 nan 0.000 0.488 170 G N -0.136 108.674 108.800 0.016 0.000 2.338 170 G HA2 0.615 4.575 3.960 -0.000 0.000 0.295 170 G HA3 0.615 4.575 3.960 -0.000 0.000 0.295 170 G C -0.322 174.585 174.900 0.013 0.000 1.461 170 G CA 0.374 45.480 45.100 0.010 0.000 0.817 170 G HN 1.440 nan 8.290 nan 0.000 0.556 171 G N -0.934 107.871 108.800 0.008 0.000 2.698 171 G HA2 0.316 4.276 3.960 -0.000 0.000 0.225 171 G HA3 0.316 4.276 3.960 -0.000 0.000 0.225 171 G C 0.129 175.029 174.900 0.000 0.000 1.345 171 G CA 0.443 45.548 45.100 0.008 0.000 0.871 171 G HN 2.085 nan 8.290 nan 0.000 0.540 172 M N 0.117 119.716 119.600 -0.002 0.000 2.245 172 M HA 0.562 5.042 4.480 -0.000 0.000 0.344 172 M C 0.616 176.908 176.300 -0.014 0.000 1.170 172 M CA -0.301 54.993 55.300 -0.009 0.000 1.135 172 M CB -0.020 32.574 32.600 -0.010 0.000 1.574 172 M HN 0.444 nan 8.290 nan 0.000 0.452 173 I N 3.714 124.274 120.570 -0.017 0.000 2.441 173 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 173 I C -0.216 175.885 176.117 -0.028 0.000 1.049 173 I CA -0.236 61.052 61.300 -0.021 0.000 1.381 173 I CB 0.727 38.715 38.000 -0.021 0.000 1.409 173 I HN 0.545 nan 8.210 nan 0.000 0.523 174 D N 6.232 126.612 120.400 -0.034 0.000 2.256 174 D HA 0.491 5.131 4.640 -0.000 0.000 0.240 174 D C -1.083 175.190 176.300 -0.045 0.000 1.062 174 D CA -0.193 53.781 54.000 -0.044 0.000 0.832 174 D CB 1.692 42.456 40.800 -0.060 0.000 1.135 174 D HN 0.084 nan 8.370 nan 0.000 0.484 175 V N 2.095 121.978 119.914 -0.051 0.000 2.656 175 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 175 V C -0.115 175.916 176.094 -0.105 0.000 1.051 175 V CA -0.946 61.316 62.300 -0.064 0.000 0.893 175 V CB 1.532 33.321 31.823 -0.057 0.000 0.999 175 V HN 0.729 nan 8.190 nan 0.000 0.426 176 A N 3.792 126.519 122.820 -0.154 0.000 2.365 176 A HA 0.925 5.244 4.320 -0.000 0.000 0.318 176 A C -1.033 176.385 177.584 -0.278 0.000 1.091 176 A CA -0.614 51.226 52.037 -0.329 0.000 0.763 176 A CB 1.879 20.478 19.000 -0.668 0.000 1.248 176 A HN 0.690 nan 8.150 nan 0.000 0.442 177 V N 2.921 122.665 119.914 -0.284 0.000 2.495 177 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 177 V C -0.457 175.531 176.094 -0.177 0.000 1.031 177 V CA -0.206 61.993 62.300 -0.167 0.000 0.871 177 V CB 1.378 33.144 31.823 -0.095 0.000 0.988 177 V HN 0.712 nan 8.190 nan 0.000 0.432 178 I N 4.793 125.318 120.570 -0.074 0.000 2.382 178 I HA 0.608 4.778 4.170 -0.000 0.000 0.286 178 I C 0.126 176.290 176.117 0.079 0.000 1.002 178 I CA -0.153 61.168 61.300 0.034 0.000 1.135 178 I CB 1.982 40.050 38.000 0.114 0.000 1.288 178 I HN 0.770 nan 8.210 nan 0.000 0.448 179 T N 1.110 115.738 114.554 0.124 0.000 2.901 179 T HA 0.447 4.796 4.350 -0.000 0.000 0.293 179 T C 0.563 175.364 174.700 0.169 0.000 1.084 179 T CA -0.871 61.291 62.100 0.104 0.000 1.008 179 T CB 2.528 71.431 68.868 0.059 0.000 1.170 179 T HN 0.474 nan 8.240 nan 0.000 0.509 180 R N 0.847 121.372 120.500 0.041 0.000 2.073 180 R HA 0.017 4.357 4.340 -0.000 0.000 0.234 180 R C 2.322 178.696 176.300 0.124 0.000 1.134 180 R CA 1.928 58.005 56.100 -0.039 0.000 0.952 180 R CB -0.486 29.749 30.300 -0.108 0.000 0.850 180 R HN 0.778 nan 8.270 nan 0.000 0.433 181 K N -0.561 119.891 120.400 0.087 0.000 2.026 181 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 181 K C 0.493 177.160 176.600 0.111 0.000 1.048 181 K CA 1.967 58.303 56.287 0.083 0.000 0.929 181 K CB 0.114 32.641 32.500 0.046 0.000 0.713 181 K HN 0.192 nan 8.250 nan 0.000 0.439 182 D N -0.925 119.545 120.400 0.116 0.000 2.441 182 D HA 0.149 4.789 4.640 -0.000 0.000 0.210 182 D C 0.821 177.184 176.300 0.106 0.000 1.102 182 D CA 0.773 54.827 54.000 0.090 0.000 0.840 182 D CB 0.953 41.783 40.800 0.050 0.000 0.990 182 D HN 0.443 nan 8.370 nan 0.000 0.505 183 G N 1.236 110.156 108.800 0.200 0.000 2.598 183 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 183 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 183 G C -0.570 174.413 174.900 0.138 0.000 1.302 183 G CA -0.435 44.747 45.100 0.137 0.000 0.903 183 G HN 0.261 nan 8.290 nan 0.000 0.575 184 Y N 0.517 120.790 120.300 -0.045 0.000 2.436 184 Y HA 0.503 5.053 4.550 -0.000 0.000 0.343 184 Y C 0.390 176.283 175.900 -0.012 0.000 1.008 184 Y CA -0.165 57.929 58.100 -0.009 0.000 1.241 184 Y CB 0.759 39.200 38.460 -0.031 0.000 1.153 184 Y HN 0.506 nan 8.280 nan 0.000 0.521 185 V N 7.458 127.253 119.914 -0.198 0.000 2.376 185 V HA 0.198 4.318 4.120 -0.000 0.000 0.287 185 V C -0.381 175.575 176.094 -0.231 0.000 1.015 185 V CA -1.001 61.233 62.300 -0.110 0.000 0.834 185 V CB 1.361 33.145 31.823 -0.064 0.000 1.001 185 V HN 0.699 nan 8.190 nan 0.000 0.428 186 Q N 4.419 124.165 119.800 -0.090 0.000 2.293 186 Q HA 0.420 4.760 4.340 -0.000 0.000 0.263 186 Q C -0.668 175.301 176.000 -0.052 0.000 1.002 186 Q CA -0.399 55.361 55.803 -0.071 0.000 0.910 186 Q CB 0.834 29.608 28.738 0.060 0.000 1.185 186 Q HN 0.670 nan 8.270 nan 0.000 0.401 187 L N 7.051 128.233 121.223 -0.069 0.000 2.453 187 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 187 L C -1.835 175.017 176.870 -0.030 0.000 1.182 187 L CA -1.814 52.998 54.840 -0.047 0.000 0.858 187 L CB 0.036 42.065 42.059 -0.051 0.000 1.120 187 L HN 0.548 nan 8.230 nan 0.000 0.474 188 P HA 0.057 nan 4.420 nan 0.000 0.271 188 P C 0.495 177.785 177.300 -0.017 0.000 1.218 188 P CA -0.279 62.812 63.100 -0.015 0.000 0.780 188 P CB 0.750 32.443 31.700 -0.011 0.000 0.901 189 T N 0.650 115.195 114.554 -0.015 0.000 2.699 189 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 189 T C 1.389 176.081 174.700 -0.013 0.000 1.036 189 T CA 2.057 64.148 62.100 -0.015 0.000 1.147 189 T CB -0.736 68.125 68.868 -0.012 0.000 0.862 189 T HN 0.657 nan 8.240 nan 0.000 0.446 190 D N 0.850 121.244 120.400 -0.011 0.000 2.144 190 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 190 D C 2.022 178.315 176.300 -0.012 0.000 0.984 190 D CA 1.156 55.150 54.000 -0.010 0.000 0.834 190 D CB -0.434 40.361 40.800 -0.008 0.000 0.955 190 D HN 0.449 nan 8.370 nan 0.000 0.465 191 Q N -0.132 119.660 119.800 -0.014 0.000 2.079 191 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 191 Q C 2.427 178.417 176.000 -0.018 0.000 0.974 191 Q CA 0.782 56.576 55.803 -0.016 0.000 0.840 191 Q CB 0.098 28.826 28.738 -0.018 0.000 0.898 191 Q HN 0.240 nan 8.270 nan 0.000 0.430 192 I N 1.153 121.711 120.570 -0.019 0.000 2.179 192 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 192 I C 2.078 178.184 176.117 -0.017 0.000 1.088 192 I CA 1.526 62.814 61.300 -0.020 0.000 1.357 192 I CB -1.362 36.625 38.000 -0.023 0.000 1.051 192 I HN 0.306 nan 8.210 nan 0.000 0.409 193 E N 0.700 120.891 120.200 -0.015 0.000 2.070 193 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 193 E C 2.332 178.924 176.600 -0.012 0.000 1.004 193 E CA 1.953 58.346 56.400 -0.013 0.000 0.805 193 E CB -0.178 29.515 29.700 -0.011 0.000 0.744 193 E HN 0.405 nan 8.360 nan 0.000 0.451 194 S N 0.547 116.239 115.700 -0.012 0.000 2.370 194 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 194 S C 1.933 176.525 174.600 -0.013 0.000 1.033 194 S CA 1.378 59.571 58.200 -0.012 0.000 1.011 194 S CB -0.088 63.105 63.200 -0.012 0.000 0.852 194 S HN 0.156 nan 8.310 nan 0.000 0.457 195 R N 0.104 120.595 120.500 -0.015 0.000 2.092 195 R HA 0.109 4.449 4.340 -0.000 0.000 0.231 195 R C 2.373 178.663 176.300 -0.016 0.000 1.119 195 R CA 1.601 57.691 56.100 -0.016 0.000 0.970 195 R CB -0.475 29.813 30.300 -0.019 0.000 0.864 195 R HN 0.480 nan 8.270 nan 0.000 0.440 196 I N 0.531 121.092 120.570 -0.016 0.000 2.226 196 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 196 I C 2.490 178.599 176.117 -0.014 0.000 1.100 196 I CA 1.417 62.708 61.300 -0.015 0.000 1.374 196 I CB -0.220 37.771 38.000 -0.015 0.000 1.057 196 I HN 0.156 nan 8.210 nan 0.000 0.413 197 R N 0.921 121.413 120.500 -0.012 0.000 2.082 197 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 197 R C 2.318 178.611 176.300 -0.011 0.000 1.136 197 R CA 1.594 57.687 56.100 -0.011 0.000 0.935 197 R CB -0.349 29.945 30.300 -0.010 0.000 0.842 197 R HN 0.328 nan 8.270 nan 0.000 0.430 198 K N 0.545 120.938 120.400 -0.012 0.000 2.147 198 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 198 K C 1.935 178.528 176.600 -0.012 0.000 1.049 198 K CA 1.016 57.296 56.287 -0.012 0.000 0.936 198 K CB -0.060 32.433 32.500 -0.012 0.000 0.722 198 K HN 0.165 nan 8.250 nan 0.000 0.446 199 L N -0.268 120.947 121.223 -0.013 0.000 2.554 199 L HA 0.078 4.418 4.340 -0.000 0.000 0.226 199 L C 0.918 177.780 176.870 -0.013 0.000 1.137 199 L CA 0.300 55.132 54.840 -0.014 0.000 0.863 199 L CB -0.119 41.931 42.059 -0.015 0.000 0.985 199 L HN 0.396 nan 8.230 nan 0.000 0.451 200 G N 0.589 109.382 108.800 -0.012 0.000 2.212 200 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.255 200 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.255 200 G C 0.033 174.925 174.900 -0.013 0.000 1.062 200 G CA 0.127 45.220 45.100 -0.011 0.000 0.815 200 G HN 0.228 nan 8.290 nan 0.000 0.497 201 L N -1.505 119.710 121.223 -0.014 0.000 2.805 201 L HA 0.840 5.180 4.340 -0.000 0.000 0.242 201 L C 1.017 177.877 176.870 -0.016 0.000 1.180 201 L CA -1.396 53.434 54.840 -0.016 0.000 1.001 201 L CB 0.846 42.895 42.059 -0.017 0.000 1.864 201 L HN 0.105 nan 8.230 nan 0.000 0.551 202 I N -0.268 120.291 120.570 -0.018 0.000 2.828 202 I HA 0.404 4.574 4.170 -0.000 0.000 0.302 202 I C -0.406 175.700 176.117 -0.017 0.000 1.101 202 I CA -0.687 60.602 61.300 -0.018 0.000 1.031 202 I CB 2.248 40.235 38.000 -0.021 0.000 1.231 202 I HN 0.467 nan 8.210 nan 0.000 0.427 203 L N 0.000 121.214 121.223 -0.014 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 203 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502