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_H 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 0.000 174.751 174.700 0.085 0.000 1.109 1 T CA 0.000 62.147 62.100 0.078 0.000 1.349 1 T CB 0.000 68.915 68.868 0.078 0.000 0.612 2 T N 2.427 117.024 114.554 0.071 0.000 2.928 2 T HA 0.788 5.138 4.350 -0.000 0.000 0.296 2 T C -0.422 174.306 174.700 0.047 0.000 1.000 2 T CA -0.730 61.411 62.100 0.069 0.000 0.989 2 T CB 1.666 70.575 68.868 0.068 0.000 1.005 2 T HN 0.898 nan 8.240 nan 0.000 0.442 3 T N -0.241 114.339 114.554 0.043 0.000 2.903 3 T HA 0.849 5.199 4.350 -0.000 0.000 0.299 3 T C -1.267 173.436 174.700 0.005 0.000 1.093 3 T CA -0.814 61.304 62.100 0.030 0.000 1.002 3 T CB 1.986 70.885 68.868 0.052 0.000 1.127 3 T HN 0.547 nan 8.240 nan 0.000 0.488 4 V N 0.768 120.679 119.914 -0.006 0.000 2.932 4 V HA 0.898 5.017 4.120 -0.000 0.000 0.307 4 V C -0.427 175.662 176.094 -0.007 0.000 1.147 4 V CA 0.077 62.354 62.300 -0.037 0.000 0.951 4 V CB 1.935 33.710 31.823 -0.079 0.000 1.031 4 V HN 1.514 nan 8.190 nan 0.000 0.426 5 G N 5.876 114.676 108.800 0.000 0.000 2.643 5 G HA2 0.729 4.689 3.960 -0.000 0.000 0.305 5 G HA3 0.729 4.689 3.960 -0.000 0.000 0.305 5 G C -1.165 173.752 174.900 0.029 0.000 1.387 5 G CA -0.461 44.655 45.100 0.026 0.000 0.982 5 G HN 1.341 nan 8.290 nan 0.000 0.501 6 I N -0.195 120.399 120.570 0.040 0.000 2.785 6 I HA 0.877 5.047 4.170 -0.000 0.000 0.302 6 I C -0.130 176.042 176.117 0.092 0.000 1.069 6 I CA -0.963 60.380 61.300 0.072 0.000 1.045 6 I CB 2.782 40.848 38.000 0.110 0.000 1.236 6 I HN 0.484 nan 8.210 nan 0.000 0.429 7 T N 3.242 117.866 114.554 0.117 0.000 2.895 7 T HA 0.777 5.127 4.350 -0.000 0.000 0.283 7 T C -0.413 174.394 174.700 0.177 0.000 1.014 7 T CA -0.652 61.508 62.100 0.100 0.000 1.037 7 T CB 1.831 70.720 68.868 0.035 0.000 1.006 7 T HN 0.649 nan 8.240 nan 0.000 0.468 8 L N 1.180 122.459 121.223 0.093 0.000 2.171 8 L HA 0.514 4.854 4.340 -0.000 0.000 0.253 8 L C 1.724 178.605 176.870 0.018 0.000 1.054 8 L CA -1.574 53.303 54.840 0.062 0.000 0.927 8 L CB 1.429 43.505 42.059 0.028 0.000 1.513 8 L HN 0.682 nan 8.230 nan 0.000 0.471 9 K N -0.046 120.353 120.400 -0.002 0.000 2.034 9 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 9 K C -0.196 176.390 176.600 -0.024 0.000 1.051 9 K CA 1.773 58.051 56.287 -0.014 0.000 0.931 9 K CB -0.099 32.390 32.500 -0.018 0.000 0.715 9 K HN 0.527 nan 8.250 nan 0.000 0.446 10 D N -0.337 120.050 120.400 -0.021 0.000 2.760 10 D HA 0.344 4.984 4.640 -0.000 0.000 0.314 10 D C -0.842 175.448 176.300 -0.017 0.000 1.464 10 D CA 0.003 53.987 54.000 -0.027 0.000 0.797 10 D CB 1.210 41.997 40.800 -0.023 0.000 1.149 10 D HN 0.243 nan 8.370 nan 0.000 0.455 11 A N -0.038 122.776 122.820 -0.010 0.000 2.587 11 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 11 A C -1.168 176.424 177.584 0.013 0.000 1.087 11 A CA -0.549 51.490 52.037 0.003 0.000 0.692 11 A CB 1.892 20.893 19.000 0.002 0.000 1.291 11 A HN -0.065 nan 8.150 nan 0.000 0.407 12 V N 1.384 121.311 119.914 0.021 0.000 2.604 12 V HA 0.566 4.686 4.120 -0.000 0.000 0.305 12 V C -0.727 175.373 176.094 0.009 0.000 1.043 12 V CA -0.247 62.072 62.300 0.032 0.000 0.888 12 V CB 1.621 33.479 31.823 0.059 0.000 0.995 12 V HN 0.707 nan 8.190 nan 0.000 0.429 13 I N 5.072 125.649 120.570 0.013 0.000 2.436 13 I HA 0.564 4.734 4.170 -0.000 0.000 0.289 13 I C -0.393 175.721 176.117 -0.005 0.000 1.010 13 I CA -0.247 61.044 61.300 -0.015 0.000 1.098 13 I CB 1.821 39.816 38.000 -0.009 0.000 1.266 13 I HN 0.430 nan 8.210 nan 0.000 0.434 14 M N 5.399 124.985 119.600 -0.024 0.000 2.530 14 M HA 0.858 5.338 4.480 -0.000 0.000 0.307 14 M C -0.804 175.486 176.300 -0.017 0.000 1.161 14 M CA -0.629 54.672 55.300 0.001 0.000 0.903 14 M CB 2.570 35.195 32.600 0.042 0.000 1.711 14 M HN 0.641 nan 8.290 nan 0.000 0.451 15 A N 1.150 123.965 122.820 -0.007 0.000 2.594 15 A HA 0.932 5.252 4.320 -0.000 0.000 0.295 15 A C -0.732 176.848 177.584 -0.006 0.000 1.071 15 A CA -0.574 51.453 52.037 -0.017 0.000 0.685 15 A CB 1.850 20.835 19.000 -0.025 0.000 1.285 15 A HN 0.861 nan 8.150 nan 0.000 0.405 16 T N -1.390 113.157 114.554 -0.011 0.000 2.787 16 T HA 0.764 5.114 4.350 -0.000 0.000 0.297 16 T C -0.273 174.423 174.700 -0.006 0.000 1.221 16 T CA -0.230 61.869 62.100 -0.002 0.000 1.006 16 T CB 1.502 70.370 68.868 -0.000 0.000 1.328 16 T HN 1.031 nan 8.240 nan 0.000 0.509 17 E N 0.806 121.010 120.200 0.006 0.000 3.232 17 E HA 0.641 4.991 4.350 -0.000 0.000 0.248 17 E C 0.391 176.996 176.600 0.008 0.000 1.048 17 E CA -0.949 55.454 56.400 0.006 0.000 1.204 17 E CB 0.598 30.305 29.700 0.012 0.000 1.535 17 E HN 0.654 nan 8.360 nan 0.000 0.567 18 R N -1.437 119.073 120.500 0.017 0.000 2.538 18 R HA 0.263 4.603 4.340 -0.000 0.000 0.372 18 R C -0.040 176.288 176.300 0.047 0.000 0.950 18 R CA -0.383 55.730 56.100 0.022 0.000 1.168 18 R CB 0.675 30.982 30.300 0.011 0.000 1.542 18 R HN 0.301 nan 8.270 nan 0.000 0.536 19 R N 1.627 122.157 120.500 0.051 0.000 2.389 19 R HA 0.249 4.589 4.340 -0.000 0.000 0.295 19 R C -0.791 175.559 176.300 0.082 0.000 1.075 19 R CA 0.038 56.178 56.100 0.067 0.000 1.005 19 R CB 0.864 31.197 30.300 0.056 0.000 0.987 19 R HN -0.183 nan 8.270 nan 0.000 0.452 20 V N 4.686 124.664 119.914 0.107 0.000 2.378 20 V HA 0.303 4.423 4.120 -0.000 0.000 0.288 20 V C -0.011 176.135 176.094 0.087 0.000 1.016 20 V CA -0.726 61.645 62.300 0.119 0.000 0.840 20 V CB 1.476 33.418 31.823 0.197 0.000 0.994 20 V HN 0.996 nan 8.190 nan 0.000 0.431 21 T N 2.015 116.613 114.554 0.073 0.000 2.940 21 T HA 0.772 5.122 4.350 -0.000 0.000 0.288 21 T C -0.446 174.282 174.700 0.047 0.000 1.033 21 T CA -0.754 61.385 62.100 0.066 0.000 1.033 21 T CB 2.133 71.050 68.868 0.081 0.000 1.079 21 T HN 0.528 nan 8.240 nan 0.000 0.496 22 M N 2.300 121.929 119.600 0.048 0.000 2.006 22 M HA 0.376 4.856 4.480 -0.000 0.000 0.314 22 M C 0.021 176.383 176.300 0.103 0.000 0.926 22 M CA -0.071 55.253 55.300 0.041 0.000 0.906 22 M CB 0.028 32.603 32.600 -0.042 0.000 1.422 22 M HN 1.120 nan 8.290 nan 0.000 0.397 23 E N 1.869 122.119 120.200 0.083 0.000 3.213 23 E HA -0.375 3.975 4.350 -0.000 0.000 0.374 23 E C 0.230 176.887 176.600 0.096 0.000 1.500 23 E CA 2.920 59.370 56.400 0.084 0.000 1.497 23 E CB -0.557 29.194 29.700 0.085 0.000 1.692 23 E HN 0.998 nan 8.360 nan 0.000 0.494 24 N N -0.154 118.605 118.700 0.098 0.000 2.467 24 N HA 0.021 4.761 4.740 -0.000 0.000 0.184 24 N C 0.233 175.816 175.510 0.122 0.000 1.106 24 N CA 0.233 53.331 53.050 0.080 0.000 0.892 24 N CB 0.084 38.591 38.487 0.033 0.000 0.969 24 N HN 0.105 nan 8.380 nan 0.000 0.454 25 F N 2.167 122.115 119.950 -0.005 0.000 2.421 25 F HA 0.382 4.909 4.527 -0.000 0.000 0.358 25 F C -0.124 175.661 175.800 -0.026 0.000 1.115 25 F CA -2.161 55.828 58.000 -0.018 0.000 1.160 25 F CB 0.236 39.223 39.000 -0.022 0.000 1.123 25 F HN -0.052 nan 8.300 nan 0.000 0.508 26 I N 8.617 129.409 120.570 0.370 0.000 2.311 26 I HA -0.015 4.155 4.170 -0.000 0.000 0.297 26 I C 1.153 177.361 176.117 0.151 0.000 1.131 26 I CA 0.208 61.623 61.300 0.193 0.000 1.289 26 I CB 0.461 38.530 38.000 0.115 0.000 1.446 26 I HN 0.709 nan 8.210 nan 0.000 0.524 27 M N 4.277 123.824 119.600 -0.088 0.000 2.156 27 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 27 M C 0.303 176.223 176.300 -0.632 0.000 1.067 27 M CA 1.375 56.388 55.300 -0.478 0.000 1.131 27 M CB -0.102 32.122 32.600 -0.627 0.000 1.368 27 M HN 0.466 nan 8.290 nan 0.000 0.416 28 H N -0.083 118.995 119.070 0.013 0.000 2.759 28 H HA 0.318 4.874 4.556 -0.000 0.000 0.354 28 H C -0.287 175.058 175.328 0.029 0.000 1.074 28 H CA -0.492 55.567 56.048 0.018 0.000 1.226 28 H CB 1.347 31.114 29.762 0.008 0.000 1.648 28 H HN 0.090 nan 8.280 nan 0.000 0.529 29 K N 0.843 121.325 120.400 0.138 0.000 2.379 29 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 29 K C 0.295 176.938 176.600 0.071 0.000 1.031 29 K CA 0.315 56.653 56.287 0.085 0.000 1.037 29 K CB 0.692 33.228 32.500 0.060 0.000 0.824 29 K HN 0.315 nan 8.250 nan 0.000 0.516 30 N N 1.212 119.961 118.700 0.081 0.000 2.610 30 N HA 0.091 4.831 4.740 -0.000 0.000 0.307 30 N C -0.464 175.059 175.510 0.021 0.000 1.813 30 N CA -0.055 53.019 53.050 0.040 0.000 0.901 30 N CB 1.478 39.981 38.487 0.028 0.000 1.354 30 N HN 0.098 nan 8.380 nan 0.000 0.491 31 G N 0.493 109.313 108.800 0.033 0.000 2.606 31 G HA2 0.139 4.099 3.960 -0.000 0.000 0.252 31 G HA3 0.139 4.099 3.960 -0.000 0.000 0.252 31 G C -0.105 174.789 174.900 -0.010 0.000 1.206 31 G CA -0.150 44.956 45.100 0.010 0.000 0.861 31 G HN 0.133 nan 8.290 nan 0.000 0.561 32 K N 0.064 120.456 120.400 -0.013 0.000 2.244 32 K HA 0.414 4.734 4.320 -0.000 0.000 0.260 32 K C 0.115 176.642 176.600 -0.123 0.000 0.951 32 K CA -0.645 55.563 56.287 -0.131 0.000 0.826 32 K CB 0.885 33.269 32.500 -0.194 0.000 1.108 32 K HN 0.439 nan 8.250 nan 0.000 0.433 33 K N 3.200 123.466 120.400 -0.224 0.000 2.517 33 K HA 0.140 4.460 4.320 -0.000 0.000 0.210 33 K C -0.697 175.847 176.600 -0.093 0.000 1.166 33 K CA -0.323 55.952 56.287 -0.020 0.000 1.030 33 K CB 0.666 33.190 32.500 0.040 0.000 0.974 33 K HN 0.307 nan 8.250 nan 0.000 0.585 34 L N 0.763 121.727 121.223 -0.432 0.000 2.356 34 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 34 L C -1.667 174.889 176.870 -0.523 0.000 0.996 34 L CA -0.491 54.210 54.840 -0.231 0.000 0.822 34 L CB 0.843 42.846 42.059 -0.093 0.000 1.256 34 L HN -0.128 nan 8.230 nan 0.000 0.413 35 F N 2.531 122.527 119.950 0.076 0.000 2.569 35 F HA 0.448 4.975 4.527 -0.000 0.000 0.312 35 F C -0.103 175.626 175.800 -0.119 0.000 1.109 35 F CA -0.530 57.464 58.000 -0.010 0.000 0.919 35 F CB 1.939 40.919 39.000 -0.033 0.000 1.211 35 F HN 0.469 nan 8.300 nan 0.000 0.446 36 Q N 3.659 123.318 119.800 -0.236 0.000 2.296 36 Q HA 0.356 4.696 4.340 -0.000 0.000 0.262 36 Q C 0.469 176.327 176.000 -0.236 0.000 0.981 36 Q CA -0.001 55.403 55.803 -0.666 0.000 0.905 36 Q CB 0.837 28.909 28.738 -1.110 0.000 1.186 36 Q HN 0.878 nan 8.270 nan 0.000 0.399 37 I N -0.374 120.101 120.570 -0.159 0.000 4.288 37 I HA 0.503 4.673 4.170 -0.000 0.000 0.331 37 I C -0.111 175.948 176.117 -0.096 0.000 1.322 37 I CA -0.247 60.995 61.300 -0.096 0.000 1.149 37 I CB 0.745 38.712 38.000 -0.054 0.000 1.112 37 I HN 0.371 nan 8.210 nan 0.000 0.403 38 D N -0.140 120.202 120.400 -0.097 0.000 2.692 38 D HA 0.271 4.911 4.640 -0.000 0.000 0.303 38 D C 0.722 176.963 176.300 -0.098 0.000 1.278 38 D CA -0.065 53.895 54.000 -0.068 0.000 0.852 38 D CB 1.861 42.657 40.800 -0.008 0.000 1.375 38 D HN -0.139 nan 8.370 nan 0.000 0.453 39 T N -0.214 114.274 114.554 -0.111 0.000 2.665 39 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 39 T C 0.808 175.251 174.700 -0.428 0.000 1.035 39 T CA 1.617 63.529 62.100 -0.312 0.000 1.151 39 T CB -0.307 68.326 68.868 -0.391 0.000 0.862 39 T HN 0.381 nan 8.240 nan 0.000 0.438 40 Y N 0.998 121.352 120.300 0.091 0.000 2.713 40 Y HA 0.404 4.954 4.550 -0.000 0.000 0.269 40 Y C 0.171 176.165 175.900 0.157 0.000 1.106 40 Y CA -0.693 57.487 58.100 0.133 0.000 1.174 40 Y CB 0.279 38.800 38.460 0.102 0.000 1.186 40 Y HN -0.013 nan 8.280 nan 0.000 0.555 41 T N -0.115 114.577 114.554 0.231 0.000 2.921 41 T HA 0.698 5.047 4.350 -0.000 0.000 0.297 41 T C 0.165 174.976 174.700 0.186 0.000 1.013 41 T CA -0.807 61.413 62.100 0.199 0.000 0.990 41 T CB 1.838 70.773 68.868 0.111 0.000 1.023 41 T HN 0.370 nan 8.240 nan 0.000 0.447 42 G N 1.471 110.431 108.800 0.267 0.000 2.537 42 G HA2 0.798 4.758 3.960 -0.000 0.000 0.308 42 G HA3 0.798 4.758 3.960 -0.000 0.000 0.308 42 G C -1.454 173.569 174.900 0.206 0.000 1.237 42 G CA -0.807 44.472 45.100 0.299 0.000 0.968 42 G HN 0.727 nan 8.290 nan 0.000 0.481 43 M N 1.121 120.846 119.600 0.208 0.000 2.378 43 M HA 0.536 5.016 4.480 -0.000 0.000 0.289 43 M C -0.473 175.962 176.300 0.226 0.000 1.136 43 M CA -0.583 54.825 55.300 0.181 0.000 0.917 43 M CB 2.423 35.100 32.600 0.129 0.000 1.669 43 M HN 0.725 nan 8.290 nan 0.000 0.461 44 T N 2.347 117.006 114.554 0.176 0.000 2.918 44 T HA 0.806 5.156 4.350 -0.000 0.000 0.286 44 T C -0.372 174.425 174.700 0.162 0.000 1.026 44 T CA -0.834 61.369 62.100 0.172 0.000 1.031 44 T CB 1.255 70.191 68.868 0.113 0.000 1.046 44 T HN 0.692 nan 8.240 nan 0.000 0.479 45 I N -0.592 120.086 120.570 0.180 0.000 2.569 45 I HA 0.923 5.093 4.170 -0.000 0.000 0.296 45 I C -0.528 175.659 176.117 0.116 0.000 1.028 45 I CA -1.465 59.921 61.300 0.143 0.000 1.082 45 I CB 1.734 39.836 38.000 0.169 0.000 1.264 45 I HN 0.972 nan 8.210 nan 0.000 0.429 46 A N 3.700 126.576 122.820 0.093 0.000 2.539 46 A HA 1.019 5.339 4.320 -0.000 0.000 0.296 46 A C 0.060 177.690 177.584 0.076 0.000 1.073 46 A CA -0.117 51.970 52.037 0.085 0.000 0.700 46 A CB 1.155 20.204 19.000 0.081 0.000 1.296 46 A HN 2.011 nan 8.150 nan 0.000 0.405 47 G N -0.756 108.088 108.800 0.073 0.000 2.445 47 G HA2 0.295 4.255 3.960 -0.000 0.000 0.212 47 G HA3 0.295 4.255 3.960 -0.000 0.000 0.212 47 G C -0.585 174.355 174.900 0.066 0.000 1.217 47 G CA -0.147 44.992 45.100 0.066 0.000 1.002 47 G HN 2.052 nan 8.290 nan 0.000 0.574 48 L N 1.218 122.479 121.223 0.063 0.000 2.418 48 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 48 L C 1.835 178.743 176.870 0.063 0.000 1.135 48 L CA 0.704 55.579 54.840 0.059 0.000 0.870 48 L CB 1.183 43.273 42.059 0.052 0.000 1.154 48 L HN 0.737 nan 8.230 nan 0.000 0.462 49 V N 5.417 125.366 119.914 0.059 0.000 2.261 49 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 49 V C 2.213 178.335 176.094 0.048 0.000 1.047 49 V CA 2.176 64.511 62.300 0.059 0.000 1.015 49 V CB -1.473 30.385 31.823 0.059 0.000 0.642 49 V HN 1.050 nan 8.190 nan 0.000 0.446 50 G N -0.197 108.628 108.800 0.043 0.000 2.476 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 50 G C 1.242 176.178 174.900 0.060 0.000 1.164 50 G CA 1.311 46.434 45.100 0.039 0.000 0.768 50 G HN 0.510 nan 8.290 nan 0.000 0.560 51 D N 0.817 121.270 120.400 0.088 0.000 2.097 51 D HA -0.004 4.636 4.640 -0.000 0.000 0.195 51 D C 2.848 179.222 176.300 0.124 0.000 0.989 51 D CA 1.305 55.411 54.000 0.178 0.000 0.827 51 D CB -0.573 40.349 40.800 0.204 0.000 0.966 51 D HN 0.304 nan 8.370 nan 0.000 0.456 52 A N 0.675 123.534 122.820 0.065 0.000 1.902 52 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 52 A C 2.118 179.668 177.584 -0.057 0.000 1.181 52 A CA 1.544 53.587 52.037 0.010 0.000 0.623 52 A CB -0.636 18.389 19.000 0.042 0.000 0.818 52 A HN 0.230 nan 8.150 nan 0.000 0.443 53 Q N -0.561 119.213 119.800 -0.043 0.000 2.079 53 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 53 Q C 2.147 178.084 176.000 -0.105 0.000 0.974 53 Q CA 1.506 57.244 55.803 -0.108 0.000 0.840 53 Q CB -0.375 28.332 28.738 -0.051 0.000 0.898 53 Q HN 0.478 nan 8.270 nan 0.000 0.430 54 V N 1.367 121.263 119.914 -0.030 0.000 2.282 54 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 54 V C 2.191 178.258 176.094 -0.045 0.000 1.057 54 V CA 1.696 63.996 62.300 -0.001 0.000 1.032 54 V CB -0.515 31.361 31.823 0.089 0.000 0.645 54 V HN 0.362 nan 8.190 nan 0.000 0.447 55 L N -0.734 120.417 121.223 -0.119 0.000 2.093 55 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 55 L C 2.436 179.232 176.870 -0.124 0.000 1.085 55 L CA 0.936 55.669 54.840 -0.178 0.000 0.755 55 L CB -0.603 41.283 42.059 -0.287 0.000 0.904 55 L HN 0.206 nan 8.230 nan 0.000 0.435 56 V N -0.096 119.693 119.914 -0.207 0.000 2.295 56 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 56 V C 2.630 178.585 176.094 -0.232 0.000 1.049 56 V CA 1.769 63.879 62.300 -0.316 0.000 1.024 56 V CB -0.628 30.771 31.823 -0.706 0.000 0.648 56 V HN 0.421 nan 8.190 nan 0.000 0.447 57 R N -1.147 119.246 120.500 -0.178 0.000 2.083 57 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 57 R C 2.340 178.598 176.300 -0.070 0.000 1.137 57 R CA 2.171 58.205 56.100 -0.111 0.000 0.951 57 R CB -0.639 29.621 30.300 -0.066 0.000 0.851 57 R HN 0.629 nan 8.270 nan 0.000 0.434 58 Y N 1.234 121.461 120.300 -0.121 0.000 2.097 58 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 58 Y C 2.309 178.148 175.900 -0.102 0.000 1.152 58 Y CA 1.627 59.667 58.100 -0.100 0.000 1.136 58 Y CB -0.090 38.303 38.460 -0.112 0.000 0.975 58 Y HN -0.089 nan 8.280 nan 0.000 0.498 59 M N 0.527 120.048 119.600 -0.133 0.000 2.117 59 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 59 M C 2.012 178.178 176.300 -0.224 0.000 1.065 59 M CA 1.677 56.866 55.300 -0.186 0.000 1.114 59 M CB -1.091 31.463 32.600 -0.077 0.000 1.361 59 M HN 0.266 nan 8.290 nan 0.000 0.408 60 K N -0.014 120.275 120.400 -0.185 0.000 2.032 60 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 60 K C 2.103 178.598 176.600 -0.175 0.000 1.048 60 K CA 1.662 57.855 56.287 -0.157 0.000 0.927 60 K CB -0.269 32.151 32.500 -0.132 0.000 0.712 60 K HN 0.317 nan 8.250 nan 0.000 0.441 61 A N 1.312 123.996 122.820 -0.225 0.000 1.873 61 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 61 A C 2.095 179.523 177.584 -0.260 0.000 1.186 61 A CA 1.783 53.690 52.037 -0.218 0.000 0.616 61 A CB -0.417 18.455 19.000 -0.213 0.000 0.823 61 A HN 0.289 nan 8.150 nan 0.000 0.442 62 E N 0.441 120.369 120.200 -0.454 0.000 2.106 62 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 62 E C 1.815 178.317 176.600 -0.162 0.000 0.984 62 E CA 1.202 57.368 56.400 -0.390 0.000 0.806 62 E CB -0.420 28.864 29.700 -0.693 0.000 0.750 62 E HN 0.580 nan 8.360 nan 0.000 0.458 63 L N 0.303 121.428 121.223 -0.163 0.000 2.156 63 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 63 L C 2.643 179.510 176.870 -0.005 0.000 1.095 63 L CA 1.519 56.316 54.840 -0.071 0.000 0.770 63 L CB -0.575 41.428 42.059 -0.092 0.000 0.914 63 L HN 0.292 nan 8.230 nan 0.000 0.439 64 E N 0.871 121.043 120.200 -0.048 0.000 2.051 64 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 64 E C 2.254 178.850 176.600 -0.006 0.000 0.991 64 E CA 1.136 57.518 56.400 -0.029 0.000 0.799 64 E CB 0.006 29.674 29.700 -0.053 0.000 0.748 64 E HN 0.259 nan 8.360 nan 0.000 0.449 65 L N 0.446 121.657 121.223 -0.019 0.000 1.989 65 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 65 L C 2.274 179.160 176.870 0.027 0.000 1.071 65 L CA 2.030 56.865 54.840 -0.008 0.000 0.749 65 L CB -1.047 40.997 42.059 -0.025 0.000 0.890 65 L HN 0.287 nan 8.230 nan 0.000 0.431 66 Y N 0.523 120.786 120.300 -0.060 0.000 2.114 66 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 66 Y C 2.958 178.842 175.900 -0.027 0.000 1.165 66 Y CA 2.493 60.569 58.100 -0.041 0.000 1.148 66 Y CB -0.295 38.139 38.460 -0.044 0.000 0.972 66 Y HN 0.269 nan 8.280 nan 0.000 0.504 67 R N 0.111 120.719 120.500 0.179 0.000 2.091 67 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 67 R C 2.118 178.416 176.300 -0.002 0.000 1.136 67 R CA 2.079 58.237 56.100 0.098 0.000 0.959 67 R CB -0.525 29.828 30.300 0.089 0.000 0.856 67 R HN 0.487 nan 8.270 nan 0.000 0.437 68 L N 0.219 121.431 121.223 -0.018 0.000 2.093 68 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 68 L C 2.613 179.442 176.870 -0.068 0.000 1.085 68 L CA 1.397 56.215 54.840 -0.035 0.000 0.755 68 L CB -0.389 41.652 42.059 -0.029 0.000 0.904 68 L HN 0.327 nan 8.230 nan 0.000 0.435 69 Q N -0.393 119.340 119.800 -0.111 0.000 2.083 69 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 69 Q C 2.186 178.071 176.000 -0.192 0.000 0.969 69 Q CA 1.193 56.907 55.803 -0.150 0.000 0.838 69 Q CB 0.053 28.680 28.738 -0.186 0.000 0.900 69 Q HN 0.247 nan 8.270 nan 0.000 0.436 70 R N -0.145 120.187 120.500 -0.279 0.000 2.254 70 R HA 0.174 4.514 4.340 -0.000 0.000 0.195 70 R C 0.190 176.423 176.300 -0.113 0.000 0.957 70 R CA 0.203 56.144 56.100 -0.264 0.000 1.024 70 R CB 0.334 30.348 30.300 -0.476 0.000 0.952 70 R HN 0.125 nan 8.270 nan 0.000 0.484 71 R N -1.062 119.395 120.500 -0.072 0.000 3.989 71 R HA -0.141 4.199 4.340 -0.000 0.000 0.377 71 R C -0.585 175.724 176.300 0.014 0.000 1.158 71 R CA 1.101 57.188 56.100 -0.020 0.000 1.035 71 R CB -2.642 27.647 30.300 -0.019 0.000 1.557 71 R HN 0.244 nan 8.270 nan 0.000 0.551 72 V N -3.660 116.275 119.914 0.034 0.000 3.114 72 V HA 0.482 4.602 4.120 -0.000 0.000 0.308 72 V C -0.032 176.157 176.094 0.158 0.000 1.168 72 V CA -1.366 60.987 62.300 0.088 0.000 1.015 72 V CB 2.196 34.070 31.823 0.085 0.000 1.050 72 V HN 0.124 nan 8.190 nan 0.000 0.433 73 N N 1.913 120.714 118.700 0.168 0.000 2.492 73 N HA 0.347 5.087 4.740 -0.000 0.000 0.260 73 N C -0.034 175.591 175.510 0.192 0.000 1.215 73 N CA -0.150 53.011 53.050 0.185 0.000 0.923 73 N CB 0.604 39.205 38.487 0.190 0.000 1.092 73 N HN 0.924 nan 8.380 nan 0.000 0.448 74 M N 3.011 122.678 119.600 0.111 0.000 2.284 74 M HA 0.067 4.547 4.480 -0.000 0.000 0.351 74 M C -2.147 174.108 176.300 -0.074 0.000 1.443 74 M CA -0.948 54.245 55.300 -0.179 0.000 1.031 74 M CB 0.445 32.700 32.600 -0.575 0.000 1.893 74 M HN 0.329 nan 8.290 nan 0.000 0.456 75 P HA -0.080 nan 4.420 nan 0.000 0.266 75 P C 0.604 177.851 177.300 -0.089 0.000 1.193 75 P CA -0.233 62.847 63.100 -0.034 0.000 0.770 75 P CB 0.314 31.991 31.700 -0.038 0.000 0.836 76 I N 2.045 122.597 120.570 -0.030 0.000 2.208 76 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 76 I C 2.007 177.946 176.117 -0.296 0.000 1.097 76 I CA 1.757 63.034 61.300 -0.038 0.000 1.363 76 I CB -1.361 36.759 38.000 0.200 0.000 1.051 76 I HN 0.564 nan 8.210 nan 0.000 0.413 77 E N 0.873 120.866 120.200 -0.345 0.000 2.204 77 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 77 E C 2.284 178.611 176.600 -0.455 0.000 0.990 77 E CA 1.129 57.177 56.400 -0.586 0.000 0.821 77 E CB 0.117 29.675 29.700 -0.236 0.000 0.750 77 E HN 0.463 nan 8.360 nan 0.000 0.477 78 A N 0.254 122.898 122.820 -0.294 0.000 1.898 78 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 78 A C 2.346 179.761 177.584 -0.283 0.000 1.181 78 A CA 1.204 53.090 52.037 -0.252 0.000 0.620 78 A CB -0.533 18.329 19.000 -0.230 0.000 0.819 78 A HN 0.200 nan 8.150 nan 0.000 0.442 79 V N 0.028 119.767 119.914 -0.292 0.000 2.287 79 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 79 V C 3.060 178.999 176.094 -0.257 0.000 1.053 79 V CA 2.087 64.241 62.300 -0.244 0.000 1.027 79 V CB -1.336 30.379 31.823 -0.179 0.000 0.646 79 V HN 0.607 nan 8.190 nan 0.000 0.447 80 A N -0.421 122.151 122.820 -0.413 0.000 1.933 80 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 80 A C 2.390 179.796 177.584 -0.295 0.000 1.175 80 A CA 2.468 54.243 52.037 -0.436 0.000 0.628 80 A CB -0.936 17.488 19.000 -0.959 0.000 0.814 80 A HN 0.515 nan 8.150 nan 0.000 0.444 81 T N 0.072 114.450 114.554 -0.293 0.000 2.777 81 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 81 T C 1.841 176.466 174.700 -0.125 0.000 1.040 81 T CA 1.424 63.418 62.100 -0.178 0.000 1.141 81 T CB -0.376 68.397 68.868 -0.158 0.000 0.868 81 T HN 0.334 nan 8.240 nan 0.000 0.444 82 L N 1.097 122.242 121.223 -0.131 0.000 1.989 82 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 82 L C 2.189 179.016 176.870 -0.071 0.000 1.071 82 L CA 1.676 56.468 54.840 -0.081 0.000 0.749 82 L CB -0.811 41.204 42.059 -0.074 0.000 0.890 82 L HN 0.233 nan 8.230 nan 0.000 0.431 83 L N -1.103 120.065 121.223 -0.090 0.000 2.042 83 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 83 L C 2.754 179.575 176.870 -0.083 0.000 1.076 83 L CA 1.574 56.359 54.840 -0.092 0.000 0.749 83 L CB -0.736 41.267 42.059 -0.092 0.000 0.893 83 L HN 0.451 nan 8.230 nan 0.000 0.432 84 S N 0.059 115.712 115.700 -0.079 0.000 2.359 84 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 84 S C 1.888 176.460 174.600 -0.046 0.000 1.039 84 S CA 1.827 59.993 58.200 -0.057 0.000 1.042 84 S CB -0.241 62.923 63.200 -0.059 0.000 0.915 84 S HN 0.449 nan 8.310 nan 0.000 0.439 85 N N 1.019 119.689 118.700 -0.049 0.000 2.069 85 N HA -0.062 4.678 4.740 -0.000 0.000 0.191 85 N C 1.889 177.378 175.510 -0.035 0.000 1.031 85 N CA 1.681 54.709 53.050 -0.037 0.000 0.852 85 N CB -0.551 37.916 38.487 -0.033 0.000 1.018 85 N HN 0.498 nan 8.380 nan 0.000 0.423 86 M N 0.058 119.625 119.600 -0.055 0.000 2.080 86 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 86 M C 1.768 178.072 176.300 0.006 0.000 1.068 86 M CA 1.326 56.588 55.300 -0.063 0.000 1.109 86 M CB -0.241 32.261 32.600 -0.163 0.000 1.342 86 M HN 0.021 nan 8.290 nan 0.000 0.405 87 L N 0.186 121.407 121.223 -0.003 0.000 2.109 87 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 87 L C 2.215 179.101 176.870 0.027 0.000 1.086 87 L CA 1.558 56.440 54.840 0.069 0.000 0.760 87 L CB -1.181 40.894 42.059 0.026 0.000 0.910 87 L HN 0.423 nan 8.230 nan 0.000 0.437 88 N N -0.323 118.369 118.700 -0.013 0.000 2.188 88 N HA -0.214 4.526 4.740 -0.000 0.000 0.184 88 N C 1.799 177.285 175.510 -0.039 0.000 1.018 88 N CA 1.023 54.048 53.050 -0.042 0.000 0.858 88 N CB 0.142 38.605 38.487 -0.040 0.000 0.989 88 N HN 0.475 nan 8.380 nan 0.000 0.426 89 Q N 0.024 119.816 119.800 -0.014 0.000 2.152 89 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 89 Q C 1.493 177.491 176.000 -0.002 0.000 0.985 89 Q CA 1.571 57.372 55.803 -0.003 0.000 0.863 89 Q CB 0.130 28.868 28.738 0.000 0.000 0.904 89 Q HN 0.402 nan 8.270 nan 0.000 0.422 90 V N -2.400 117.510 119.914 -0.006 0.000 3.099 90 V HA 0.189 4.309 4.120 -0.000 0.000 0.356 90 V C 1.325 177.378 176.094 -0.068 0.000 1.364 90 V CA -0.145 62.136 62.300 -0.031 0.000 1.229 90 V CB 0.109 31.890 31.823 -0.070 0.000 1.227 90 V HN 0.153 nan 8.190 nan 0.000 0.493 91 K N 0.661 120.988 120.400 -0.123 0.000 2.127 91 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 91 K C 1.512 177.924 176.600 -0.314 0.000 1.047 91 K CA 2.463 58.592 56.287 -0.263 0.000 0.927 91 K CB -0.275 31.959 32.500 -0.443 0.000 0.716 91 K HN 0.679 nan 8.250 nan 0.000 0.450 92 Y N -0.940 119.346 120.300 -0.025 0.000 2.523 92 Y HA 0.113 4.663 4.550 -0.000 0.000 0.279 92 Y C 0.730 176.604 175.900 -0.043 0.000 1.139 92 Y CA -0.140 57.943 58.100 -0.028 0.000 1.296 92 Y CB 0.597 39.043 38.460 -0.023 0.000 1.045 92 Y HN -0.038 nan 8.280 nan 0.000 0.538 93 M N 1.806 121.425 119.600 0.032 0.000 2.693 93 M HA 0.301 4.781 4.480 -0.000 0.000 0.224 93 M C -2.981 173.239 176.300 -0.134 0.000 1.149 93 M CA -1.644 53.632 55.300 -0.040 0.000 0.622 93 M CB 0.341 32.912 32.600 -0.049 0.000 1.443 93 M HN -0.130 nan 8.290 nan 0.000 0.431 94 P HA 0.279 nan 4.420 nan 0.000 0.278 94 P C -1.026 176.155 177.300 -0.197 0.000 1.258 94 P CA -0.302 62.720 63.100 -0.130 0.000 0.811 94 P CB 0.671 32.340 31.700 -0.052 0.000 1.063 95 Y N 0.453 120.731 120.300 -0.036 0.000 2.480 95 Y HA 0.154 4.704 4.550 -0.000 0.000 0.341 95 Y C 1.539 177.427 175.900 -0.019 0.000 1.031 95 Y CA 0.070 58.153 58.100 -0.029 0.000 1.295 95 Y CB -0.036 38.402 38.460 -0.037 0.000 1.162 95 Y HN 0.074 nan 8.280 nan 0.000 0.523 96 M N 5.964 125.628 119.600 0.107 0.000 3.706 96 M HA 0.217 4.697 4.480 -0.000 0.000 0.204 96 M C -0.702 175.644 176.300 0.077 0.000 1.455 96 M CA -0.257 55.083 55.300 0.067 0.000 1.659 96 M CB -0.643 31.981 32.600 0.039 0.000 1.076 96 M HN 0.438 nan 8.290 nan 0.000 0.577 97 V N -1.856 118.110 119.914 0.086 0.000 3.102 97 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 97 V C -0.970 175.159 176.094 0.059 0.000 1.135 97 V CA -0.901 61.442 62.300 0.072 0.000 1.022 97 V CB 2.257 34.122 31.823 0.069 0.000 1.056 97 V HN 0.491 nan 8.190 nan 0.000 0.436 98 Q N 1.808 121.643 119.800 0.059 0.000 2.353 98 Q HA 0.756 5.096 4.340 -0.000 0.000 0.268 98 Q C -1.546 174.492 176.000 0.063 0.000 1.045 98 Q CA -0.628 55.211 55.803 0.059 0.000 0.811 98 Q CB 2.787 31.565 28.738 0.067 0.000 1.305 98 Q HN 0.741 nan 8.270 nan 0.000 0.447 99 L N 2.865 124.124 121.223 0.060 0.000 2.381 99 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 99 L C -0.919 176.003 176.870 0.086 0.000 0.997 99 L CA -0.822 54.056 54.840 0.064 0.000 0.818 99 L CB 1.646 43.726 42.059 0.035 0.000 1.310 99 L HN 0.397 nan 8.230 nan 0.000 0.416 100 L N 3.168 124.450 121.223 0.099 0.000 2.329 100 L HA 0.633 4.973 4.340 -0.000 0.000 0.279 100 L C -0.725 176.223 176.870 0.131 0.000 1.014 100 L CA -0.859 54.051 54.840 0.118 0.000 0.814 100 L CB 2.308 44.431 42.059 0.106 0.000 1.257 100 L HN 0.260 nan 8.230 nan 0.000 0.424 101 V N 1.851 121.864 119.914 0.166 0.000 2.487 101 V HA 0.761 4.881 4.120 -0.000 0.000 0.298 101 V C 0.237 176.471 176.094 0.233 0.000 1.028 101 V CA -0.354 62.047 62.300 0.168 0.000 0.860 101 V CB 1.775 33.662 31.823 0.107 0.000 0.991 101 V HN 0.898 nan 8.190 nan 0.000 0.427 102 G N 2.286 111.210 108.800 0.206 0.000 2.571 102 G HA2 0.863 4.823 3.960 -0.000 0.000 0.304 102 G HA3 0.863 4.823 3.960 -0.000 0.000 0.304 102 G C -0.440 174.594 174.900 0.222 0.000 1.314 102 G CA -0.125 45.103 45.100 0.215 0.000 0.975 102 G HN 1.197 nan 8.290 nan 0.000 0.485 103 G N -0.460 108.479 108.800 0.232 0.000 2.340 103 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 103 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 103 G C -1.840 173.183 174.900 0.205 0.000 1.291 103 G CA -0.730 44.508 45.100 0.231 0.000 0.841 103 G HN 0.646 nan 8.290 nan 0.000 0.500 104 I N 1.849 122.533 120.570 0.190 0.000 2.436 104 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 104 I C -0.235 175.916 176.117 0.057 0.000 1.010 104 I CA -0.488 60.860 61.300 0.081 0.000 1.098 104 I CB 1.382 39.377 38.000 -0.008 0.000 1.266 104 I HN 0.857 nan 8.210 nan 0.000 0.434 105 D N 2.998 123.452 120.400 0.090 0.000 3.168 105 D HA 0.029 4.669 4.640 -0.000 0.000 0.219 105 D C 1.370 177.667 176.300 -0.005 0.000 1.310 105 D CA 0.455 54.483 54.000 0.047 0.000 1.348 105 D CB -0.269 40.604 40.800 0.121 0.000 0.925 105 D HN 0.436 nan 8.370 nan 0.000 0.185 106 T N -2.348 112.238 114.554 0.054 0.000 3.113 106 T HA 0.553 4.903 4.350 -0.000 0.000 0.256 106 T C 0.644 175.338 174.700 -0.010 0.000 1.131 106 T CA 0.244 62.355 62.100 0.019 0.000 1.074 106 T CB -0.205 68.690 68.868 0.044 0.000 0.944 106 T HN 0.592 nan 8.240 nan 0.000 0.516 107 A N 1.046 123.844 122.820 -0.036 0.000 2.601 107 A HA 0.728 5.048 4.320 -0.000 0.000 0.291 107 A C -3.282 174.086 177.584 -0.360 0.000 1.075 107 A CA -1.844 50.086 52.037 -0.178 0.000 0.671 107 A CB 0.803 19.687 19.000 -0.193 0.000 1.277 107 A HN 0.068 nan 8.150 nan 0.000 0.417 108 P HA 0.529 nan 4.420 nan 0.000 0.274 108 P C -1.113 175.854 177.300 -0.554 0.000 1.231 108 P CA 0.268 63.199 63.100 -0.282 0.000 0.790 108 P CB 0.449 32.071 31.700 -0.131 0.000 0.951 109 H N -0.552 118.546 119.070 0.047 0.000 3.038 109 H HA 0.415 4.971 4.556 -0.000 0.000 0.362 109 H C -1.266 174.070 175.328 0.013 0.000 1.167 109 H CA -0.557 55.491 56.048 0.001 0.000 1.197 109 H CB 1.680 31.535 29.762 0.154 0.000 1.840 109 H HN 0.060 nan 8.280 nan 0.000 0.540 110 V N 3.751 123.657 119.914 -0.015 0.000 2.531 110 V HA 0.369 4.489 4.120 -0.000 0.000 0.301 110 V C -0.906 175.077 176.094 -0.185 0.000 1.034 110 V CA -0.589 61.719 62.300 0.013 0.000 0.865 110 V CB 1.532 33.359 31.823 0.006 0.000 0.995 110 V HN 0.470 nan 8.190 nan 0.000 0.424 111 F N 1.685 121.668 119.950 0.056 0.000 2.495 111 F HA 0.625 5.152 4.527 -0.000 0.000 0.327 111 F C 0.604 176.423 175.800 0.032 0.000 1.103 111 F CA -0.410 57.608 58.000 0.031 0.000 0.949 111 F CB 2.339 41.346 39.000 0.012 0.000 1.142 111 F HN 0.344 nan 8.300 nan 0.000 0.457 112 S N 3.442 119.258 115.700 0.193 0.000 2.475 112 S HA 0.779 5.248 4.470 -0.000 0.000 0.298 112 S C -0.775 173.902 174.600 0.128 0.000 1.119 112 S CA -0.486 57.797 58.200 0.137 0.000 1.085 112 S CB 1.092 64.353 63.200 0.101 0.000 1.028 112 S HN 0.348 nan 8.310 nan 0.000 0.489 113 I N 2.908 123.534 120.570 0.093 0.000 2.533 113 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 113 I C -0.469 175.673 176.117 0.042 0.000 1.056 113 I CA -0.663 60.672 61.300 0.058 0.000 1.057 113 I CB 2.023 40.041 38.000 0.030 0.000 1.240 113 I HN 0.599 nan 8.210 nan 0.000 0.423 114 D N 4.694 125.112 120.400 0.030 0.000 2.487 114 D HA 0.515 5.155 4.640 -0.000 0.000 0.262 114 D C 0.899 177.210 176.300 0.018 0.000 1.130 114 D CA -0.713 53.302 54.000 0.025 0.000 1.038 114 D CB 1.075 41.886 40.800 0.017 0.000 1.142 114 D HN 0.476 nan 8.370 nan 0.000 0.575 115 A N -0.545 122.287 122.820 0.021 0.000 2.216 115 A HA 0.253 4.573 4.320 -0.000 0.000 0.214 115 A C 1.721 179.306 177.584 0.001 0.000 1.160 115 A CA 1.261 53.315 52.037 0.028 0.000 0.725 115 A CB -0.919 18.099 19.000 0.029 0.000 0.784 115 A HN 0.651 nan 8.150 nan 0.000 0.472 116 A N -1.820 120.986 122.820 -0.022 0.000 2.387 116 A HA 0.466 4.785 4.320 -0.000 0.000 0.234 116 A C 1.554 179.114 177.584 -0.040 0.000 1.253 116 A CA 0.878 52.881 52.037 -0.056 0.000 0.894 116 A CB -0.740 18.212 19.000 -0.081 0.000 0.963 116 A HN 1.727 nan 8.150 nan 0.000 0.508 117 G N -0.992 107.797 108.800 -0.018 0.000 2.143 117 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.248 117 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.248 117 G C 0.660 175.551 174.900 -0.014 0.000 0.991 117 G CA 0.183 45.271 45.100 -0.019 0.000 0.689 117 G HN 1.429 nan 8.290 nan 0.000 0.522 118 G N -0.212 108.584 108.800 -0.007 0.000 2.361 118 G HA2 0.537 4.497 3.960 -0.000 0.000 0.260 118 G HA3 0.537 4.497 3.960 -0.000 0.000 0.260 118 G C 0.101 175.016 174.900 0.025 0.000 1.261 118 G CA 0.964 46.066 45.100 0.004 0.000 0.897 118 G HN 1.263 nan 8.290 nan 0.000 0.499 119 S N 1.353 117.077 115.700 0.041 0.000 2.594 119 S HA 0.642 5.112 4.470 -0.000 0.000 0.296 119 S C -0.714 173.975 174.600 0.149 0.000 1.124 119 S CA -0.598 57.658 58.200 0.094 0.000 1.011 119 S CB 1.400 64.633 63.200 0.055 0.000 1.016 119 S HN 0.572 nan 8.310 nan 0.000 0.485 120 V N 4.461 124.479 119.914 0.173 0.000 2.638 120 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 120 V C -0.081 176.035 176.094 0.037 0.000 1.052 120 V CA -0.899 61.467 62.300 0.110 0.000 0.885 120 V CB 1.780 33.618 31.823 0.027 0.000 0.999 120 V HN 0.935 nan 8.190 nan 0.000 0.424 121 E N 2.747 122.859 120.200 -0.147 0.000 2.331 121 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 121 E C -1.218 175.194 176.600 -0.313 0.000 1.036 121 E CA -0.187 55.858 56.400 -0.591 0.000 0.864 121 E CB 1.082 30.319 29.700 -0.772 0.000 1.035 121 E HN 0.754 nan 8.360 nan 0.000 0.408 122 D N 2.142 122.358 120.400 -0.307 0.000 2.583 122 D HA 0.129 4.769 4.640 -0.000 0.000 0.248 122 D C 0.867 177.030 176.300 -0.228 0.000 1.209 122 D CA -0.530 53.328 54.000 -0.237 0.000 0.848 122 D CB 1.275 41.950 40.800 -0.210 0.000 1.431 122 D HN 0.527 nan 8.370 nan 0.000 0.436 123 I N -0.865 119.549 120.570 -0.261 0.000 2.546 123 I HA 0.085 4.255 4.170 -0.000 0.000 0.255 123 I C 0.120 176.126 176.117 -0.185 0.000 1.163 123 I CA 0.711 61.895 61.300 -0.194 0.000 1.457 123 I CB -0.207 37.704 38.000 -0.149 0.000 1.092 123 I HN 0.281 nan 8.210 nan 0.000 0.434 124 Y N -0.024 120.117 120.300 -0.264 0.000 2.625 124 Y HA 0.887 5.437 4.550 -0.000 0.000 0.338 124 Y C -0.876 174.935 175.900 -0.148 0.000 1.123 124 Y CA -1.358 56.585 58.100 -0.261 0.000 1.046 124 Y CB 0.709 38.898 38.460 -0.451 0.000 1.299 124 Y HN 0.073 nan 8.280 nan 0.000 0.464 125 A N 0.906 123.784 122.820 0.096 0.000 2.612 125 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 125 A C -1.472 176.067 177.584 -0.075 0.000 1.075 125 A CA -0.229 51.849 52.037 0.068 0.000 0.680 125 A CB 1.533 20.585 19.000 0.086 0.000 1.279 125 A HN 1.245 nan 8.150 nan 0.000 0.411 126 S N -0.682 114.955 115.700 -0.104 0.000 2.546 126 S HA 0.884 5.354 4.470 -0.000 0.000 0.274 126 S C -0.520 174.147 174.600 0.112 0.000 1.121 126 S CA 0.366 58.501 58.200 -0.108 0.000 0.887 126 S CB 1.666 64.630 63.200 -0.393 0.000 1.094 126 S HN 2.051 nan 8.310 nan 0.000 0.474 127 T N 0.023 114.630 114.554 0.087 0.000 2.883 127 T HA 0.920 5.270 4.350 -0.000 0.000 0.296 127 T C 0.317 175.074 174.700 0.096 0.000 1.117 127 T CA -0.039 62.127 62.100 0.110 0.000 1.006 127 T CB 0.814 69.739 68.868 0.095 0.000 1.191 127 T HN 2.064 nan 8.240 nan 0.000 0.508 128 G N 0.659 109.516 108.800 0.095 0.000 2.663 128 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 128 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 128 G C 0.685 175.646 174.900 0.100 0.000 1.288 128 G CA 0.394 45.549 45.100 0.091 0.000 0.836 128 G HN 1.930 nan 8.290 nan 0.000 0.584 129 S N -0.946 114.816 115.700 0.104 0.000 2.419 129 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 129 S C 2.365 177.074 174.600 0.183 0.000 1.019 129 S CA 2.044 60.316 58.200 0.120 0.000 0.982 129 S CB -0.227 63.045 63.200 0.120 0.000 0.789 129 S HN 2.151 nan 8.310 nan 0.000 0.490 130 G N 1.402 110.324 108.800 0.205 0.000 2.813 130 G HA2 0.058 4.018 3.960 -0.000 0.000 0.209 130 G HA3 0.058 4.018 3.960 -0.000 0.000 0.209 130 G C 1.510 176.577 174.900 0.278 0.000 1.150 130 G CA 0.547 45.849 45.100 0.337 0.000 0.785 130 G HN 0.707 nan 8.290 nan 0.000 0.535 131 S N 1.809 117.602 115.700 0.154 0.000 2.383 131 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 131 S C 0.169 174.879 174.600 0.183 0.000 1.030 131 S CA 1.349 59.639 58.200 0.149 0.000 1.002 131 S CB -1.152 62.172 63.200 0.206 0.000 0.829 131 S HN 0.303 nan 8.310 nan 0.000 0.467 132 P HA 0.003 nan 4.420 nan 0.000 0.217 132 P C 0.966 178.185 177.300 -0.135 0.000 1.150 132 P CA 0.932 63.961 63.100 -0.118 0.000 0.832 132 P CB -0.269 31.179 31.700 -0.419 0.000 0.787 133 F N -0.731 119.278 119.950 0.097 0.000 2.113 133 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 133 F C 2.434 178.258 175.800 0.039 0.000 1.103 133 F CA 0.901 58.936 58.000 0.059 0.000 1.248 133 F CB -1.901 37.120 39.000 0.036 0.000 0.999 133 F HN -0.282 nan 8.300 nan 0.000 0.475 134 V N -0.801 119.223 119.914 0.183 0.000 2.287 134 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 134 V C 2.132 178.198 176.094 -0.047 0.000 1.053 134 V CA 1.904 64.213 62.300 0.015 0.000 1.027 134 V CB -0.914 30.858 31.823 -0.086 0.000 0.646 134 V HN 0.280 nan 8.190 nan 0.000 0.447 135 Y N 1.243 121.560 120.300 0.028 0.000 2.224 135 Y HA -0.125 4.424 4.550 -0.000 0.000 0.289 135 Y C 2.492 178.407 175.900 0.025 0.000 1.146 135 Y CA 1.525 59.647 58.100 0.037 0.000 1.182 135 Y CB -1.090 37.397 38.460 0.045 0.000 0.983 135 Y HN 0.272 nan 8.280 nan 0.000 0.524 136 G N -0.548 108.351 108.800 0.166 0.000 2.459 136 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 136 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 136 G C 1.815 176.760 174.900 0.074 0.000 1.183 136 G CA 1.511 46.679 45.100 0.113 0.000 0.776 136 G HN 0.279 nan 8.290 nan 0.000 0.552 137 V N 1.000 120.944 119.914 0.049 0.000 2.295 137 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 137 V C 2.930 178.999 176.094 -0.041 0.000 1.049 137 V CA 1.560 63.864 62.300 0.007 0.000 1.024 137 V CB -0.463 31.358 31.823 -0.002 0.000 0.648 137 V HN 0.340 nan 8.190 nan 0.000 0.447 138 L N -0.665 120.484 121.223 -0.124 0.000 2.056 138 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 138 L C 2.741 179.529 176.870 -0.136 0.000 1.078 138 L CA 1.240 55.900 54.840 -0.302 0.000 0.749 138 L CB -0.686 40.880 42.059 -0.821 0.000 0.901 138 L HN 0.298 nan 8.230 nan 0.000 0.433 139 E N -0.246 119.976 120.200 0.035 0.000 2.085 139 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 139 E C 2.380 179.041 176.600 0.102 0.000 0.994 139 E CA 1.608 58.096 56.400 0.147 0.000 0.801 139 E CB -0.133 29.661 29.700 0.156 0.000 0.743 139 E HN 0.296 nan 8.360 nan 0.000 0.453 140 S N -0.317 115.420 115.700 0.062 0.000 2.395 140 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 140 S C 1.683 176.306 174.600 0.038 0.000 1.027 140 S CA 0.980 59.209 58.200 0.048 0.000 0.965 140 S CB 0.197 63.419 63.200 0.037 0.000 0.812 140 S HN 0.205 nan 8.310 nan 0.000 0.482 141 Q N -1.476 118.339 119.800 0.026 0.000 2.322 141 Q HA 0.230 4.570 4.340 -0.000 0.000 0.250 141 Q C -0.391 175.614 176.000 0.009 0.000 0.853 141 Q CA -0.299 55.508 55.803 0.008 0.000 0.951 141 Q CB 0.362 29.094 28.738 -0.010 0.000 1.114 141 Q HN 0.630 nan 8.270 nan 0.000 0.523 142 Y N 1.695 121.929 120.300 -0.111 0.000 2.610 142 Y HA 0.112 4.662 4.550 -0.000 0.000 0.332 142 Y C -0.382 175.505 175.900 -0.023 0.000 1.201 142 Y CA 0.386 58.418 58.100 -0.113 0.000 1.465 142 Y CB 0.825 39.137 38.460 -0.247 0.000 1.283 142 Y HN -0.191 nan 8.280 nan 0.000 0.563 143 S N 4.382 119.635 115.700 -0.745 0.000 2.557 143 S HA 0.265 4.735 4.470 -0.000 0.000 0.291 143 S C 0.333 174.391 174.600 -0.903 0.000 1.116 143 S CA -0.713 57.130 58.200 -0.594 0.000 0.992 143 S CB 1.200 64.238 63.200 -0.271 0.000 1.028 143 S HN 0.894 nan 8.310 nan 0.000 0.484 144 E N 2.609 122.509 120.200 -0.500 0.000 2.219 144 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 144 E C 0.897 177.399 176.600 -0.163 0.000 0.998 144 E CA 1.035 57.310 56.400 -0.207 0.000 0.818 144 E CB 0.032 29.746 29.700 0.023 0.000 0.741 144 E HN 0.573 nan 8.360 nan 0.000 0.477 145 K N 0.037 120.336 120.400 -0.169 0.000 2.458 145 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 145 K C 0.392 176.920 176.600 -0.119 0.000 1.024 145 K CA -0.119 56.102 56.287 -0.109 0.000 1.108 145 K CB 0.176 32.629 32.500 -0.079 0.000 0.846 145 K HN 0.113 nan 8.250 nan 0.000 0.518 146 M N 1.859 121.352 119.600 -0.177 0.000 2.248 146 M HA -0.030 4.450 4.480 -0.000 0.000 0.337 146 M C 0.863 177.110 176.300 -0.088 0.000 1.121 146 M CA 0.305 55.520 55.300 -0.142 0.000 1.155 146 M CB 0.622 33.108 32.600 -0.189 0.000 1.514 146 M HN 0.125 nan 8.290 nan 0.000 0.452 147 T N -0.484 114.030 114.554 -0.066 0.000 2.828 147 T HA 0.195 4.545 4.350 -0.000 0.000 0.290 147 T C 1.166 175.843 174.700 -0.039 0.000 1.019 147 T CA -1.109 60.964 62.100 -0.045 0.000 1.031 147 T CB 0.777 69.622 68.868 -0.038 0.000 1.001 147 T HN 0.439 nan 8.240 nan 0.000 0.531 148 V N 1.353 121.250 119.914 -0.028 0.000 2.287 148 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 148 V C 2.577 178.655 176.094 -0.027 0.000 1.053 148 V CA 2.266 64.552 62.300 -0.024 0.000 1.027 148 V CB -0.854 30.957 31.823 -0.020 0.000 0.646 148 V HN 0.890 nan 8.190 nan 0.000 0.447 149 D N -0.287 120.097 120.400 -0.027 0.000 2.123 149 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 149 D C 2.224 178.505 176.300 -0.031 0.000 0.992 149 D CA 1.506 55.490 54.000 -0.027 0.000 0.833 149 D CB -0.186 40.599 40.800 -0.025 0.000 0.954 149 D HN 0.580 nan 8.370 nan 0.000 0.455 150 E N 0.002 120.180 120.200 -0.037 0.000 2.072 150 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 150 E C 2.204 178.779 176.600 -0.043 0.000 0.985 150 E CA 0.967 57.340 56.400 -0.044 0.000 0.801 150 E CB -0.225 29.441 29.700 -0.058 0.000 0.750 150 E HN 0.277 nan 8.360 nan 0.000 0.452 151 G N 0.627 109.405 108.800 -0.038 0.000 2.422 151 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 151 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 151 G C 1.709 176.600 174.900 -0.015 0.000 1.146 151 G CA 0.666 45.755 45.100 -0.018 0.000 0.769 151 G HN 0.120 nan 8.290 nan 0.000 0.547 152 V N 1.269 121.169 119.914 -0.023 0.000 2.358 152 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 152 V C 2.563 178.641 176.094 -0.027 0.000 1.047 152 V CA 2.123 64.407 62.300 -0.027 0.000 1.035 152 V CB -0.382 31.422 31.823 -0.030 0.000 0.658 152 V HN 0.249 nan 8.190 nan 0.000 0.452 153 D N -0.136 120.248 120.400 -0.027 0.000 2.117 153 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 153 D C 1.954 178.238 176.300 -0.027 0.000 0.987 153 D CA 1.138 55.122 54.000 -0.026 0.000 0.829 153 D CB -0.309 40.475 40.800 -0.027 0.000 0.961 153 D HN 0.349 nan 8.370 nan 0.000 0.460 154 L N 0.974 122.180 121.223 -0.028 0.000 2.012 154 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 154 L C 2.408 179.257 176.870 -0.034 0.000 1.073 154 L CA 1.553 56.375 54.840 -0.029 0.000 0.748 154 L CB -0.720 41.326 42.059 -0.023 0.000 0.891 154 L HN 0.077 nan 8.230 nan 0.000 0.431 155 V N -2.369 117.526 119.914 -0.032 0.000 2.427 155 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 155 V C 2.418 178.492 176.094 -0.032 0.000 1.051 155 V CA 1.915 64.192 62.300 -0.038 0.000 1.048 155 V CB -0.957 30.846 31.823 -0.033 0.000 0.666 155 V HN 0.459 nan 8.190 nan 0.000 0.456 156 I N 0.103 120.656 120.570 -0.028 0.000 2.179 156 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 156 I C 3.103 179.206 176.117 -0.023 0.000 1.088 156 I CA 1.974 63.260 61.300 -0.024 0.000 1.357 156 I CB -0.395 37.590 38.000 -0.023 0.000 1.051 156 I HN 0.204 nan 8.210 nan 0.000 0.409 157 R N 0.523 121.009 120.500 -0.023 0.000 2.081 157 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 157 R C 2.431 178.720 176.300 -0.018 0.000 1.131 157 R CA 1.537 57.625 56.100 -0.020 0.000 0.960 157 R CB -0.440 29.848 30.300 -0.020 0.000 0.856 157 R HN 0.386 nan 8.270 nan 0.000 0.436 158 A N 1.124 123.929 122.820 -0.025 0.000 1.873 158 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 158 A C 2.130 179.712 177.584 -0.004 0.000 1.186 158 A CA 1.192 53.216 52.037 -0.021 0.000 0.616 158 A CB -0.446 18.519 19.000 -0.059 0.000 0.823 158 A HN 0.180 nan 8.150 nan 0.000 0.442 159 I N -0.140 120.423 120.570 -0.012 0.000 2.315 159 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 159 I C 2.583 178.695 176.117 -0.009 0.000 1.117 159 I CA 1.245 62.543 61.300 -0.003 0.000 1.404 159 I CB -0.292 37.703 38.000 -0.008 0.000 1.071 159 I HN 0.216 nan 8.210 nan 0.000 0.419 160 S N 0.975 116.665 115.700 -0.017 0.000 2.368 160 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 160 S C 2.302 176.879 174.600 -0.039 0.000 1.030 160 S CA 1.397 59.581 58.200 -0.026 0.000 0.999 160 S CB -0.360 62.826 63.200 -0.024 0.000 0.844 160 S HN 0.553 nan 8.310 nan 0.000 0.459 161 A N 1.639 124.443 122.820 -0.027 0.000 1.902 161 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 161 A C 2.371 179.896 177.584 -0.099 0.000 1.181 161 A CA 1.736 53.750 52.037 -0.039 0.000 0.623 161 A CB -1.123 17.886 19.000 0.014 0.000 0.818 161 A HN 0.518 nan 8.150 nan 0.000 0.443 162 A N -0.120 122.680 122.820 -0.033 0.000 1.908 162 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 162 A C 2.096 179.583 177.584 -0.161 0.000 1.181 162 A CA 1.920 53.925 52.037 -0.053 0.000 0.627 162 A CB -0.466 18.602 19.000 0.113 0.000 0.818 162 A HN 0.547 nan 8.150 nan 0.000 0.445 163 K N -0.682 119.664 120.400 -0.090 0.000 2.147 163 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 163 K C 2.138 178.663 176.600 -0.126 0.000 1.049 163 K CA 1.231 57.468 56.287 -0.082 0.000 0.936 163 K CB -0.081 32.392 32.500 -0.045 0.000 0.722 163 K HN 0.394 nan 8.250 nan 0.000 0.446 164 Q N 0.049 119.754 119.800 -0.157 0.000 2.291 164 Q HA -0.059 4.281 4.340 -0.000 0.000 0.205 164 Q C 1.427 177.282 176.000 -0.241 0.000 0.970 164 Q CA 1.161 56.867 55.803 -0.162 0.000 0.876 164 Q CB 0.329 28.988 28.738 -0.132 0.000 0.935 164 Q HN 0.192 nan 8.270 nan 0.000 0.455 165 R N -0.313 119.923 120.500 -0.441 0.000 2.487 165 R HA 0.140 4.479 4.340 -0.000 0.000 0.272 165 R C -0.363 175.603 176.300 -0.558 0.000 0.928 165 R CA 0.028 55.749 56.100 -0.632 0.000 1.077 165 R CB 0.719 30.311 30.300 -1.180 0.000 1.265 165 R HN 0.051 nan 8.270 nan 0.000 0.537 166 D N 0.565 120.741 120.400 -0.373 0.000 2.453 166 D HA 0.070 4.710 4.640 -0.000 0.000 0.238 166 D C 0.888 177.175 176.300 -0.022 0.000 1.088 166 D CA -0.201 53.759 54.000 -0.066 0.000 0.854 166 D CB 1.427 42.290 40.800 0.105 0.000 1.076 166 D HN -0.044 nan 8.370 nan 0.000 0.533 167 S N 2.419 118.122 115.700 0.006 0.000 2.474 167 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 167 S C 1.700 176.320 174.600 0.033 0.000 0.997 167 S CA 0.540 58.747 58.200 0.010 0.000 0.949 167 S CB -0.042 63.167 63.200 0.014 0.000 0.766 167 S HN 0.418 nan 8.310 nan 0.000 0.517 168 A N 0.533 123.385 122.820 0.054 0.000 2.251 168 A HA 0.508 4.828 4.320 -0.000 0.000 0.209 168 A C 0.836 178.456 177.584 0.061 0.000 1.187 168 A CA -0.219 51.856 52.037 0.064 0.000 0.823 168 A CB -0.105 18.941 19.000 0.077 0.000 0.846 168 A HN 0.411 nan 8.150 nan 0.000 0.486 169 S N -1.169 114.559 115.700 0.046 0.000 2.532 169 S HA 0.780 5.250 4.470 -0.000 0.000 0.301 169 S C 0.036 174.648 174.600 0.020 0.000 1.083 169 S CA 0.016 58.239 58.200 0.038 0.000 1.025 169 S CB 1.876 65.100 63.200 0.039 0.000 1.056 169 S HN 1.044 nan 8.310 nan 0.000 0.494 170 G N -0.141 108.671 108.800 0.021 0.000 2.328 170 G HA2 0.612 4.572 3.960 -0.000 0.000 0.295 170 G HA3 0.612 4.572 3.960 -0.000 0.000 0.295 170 G C -0.348 174.561 174.900 0.016 0.000 1.413 170 G CA 0.358 45.465 45.100 0.013 0.000 0.817 170 G HN 1.436 nan 8.290 nan 0.000 0.546 171 G N -1.002 107.804 108.800 0.011 0.000 2.685 171 G HA2 0.335 4.295 3.960 -0.000 0.000 0.387 171 G HA3 0.335 4.295 3.960 -0.000 0.000 0.387 171 G C 0.074 174.976 174.900 0.003 0.000 1.324 171 G CA 0.404 45.511 45.100 0.011 0.000 0.878 171 G HN 2.088 nan 8.290 nan 0.000 0.527 172 M N 0.168 119.769 119.600 0.001 0.000 2.245 172 M HA 0.560 5.040 4.480 -0.000 0.000 0.344 172 M C 0.618 176.912 176.300 -0.010 0.000 1.170 172 M CA -0.334 54.963 55.300 -0.006 0.000 1.135 172 M CB -0.055 32.540 32.600 -0.007 0.000 1.574 172 M HN 0.444 nan 8.290 nan 0.000 0.452 173 I N 3.678 124.239 120.570 -0.014 0.000 2.395 173 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 173 I C -0.240 175.863 176.117 -0.024 0.000 1.023 173 I CA -0.292 60.997 61.300 -0.018 0.000 1.350 173 I CB 0.824 38.813 38.000 -0.018 0.000 1.409 173 I HN 0.551 nan 8.210 nan 0.000 0.507 174 D N 5.925 126.306 120.400 -0.030 0.000 2.308 174 D HA 0.512 5.152 4.640 -0.000 0.000 0.242 174 D C -1.125 175.151 176.300 -0.041 0.000 1.059 174 D CA -0.194 53.783 54.000 -0.040 0.000 0.830 174 D CB 1.775 42.541 40.800 -0.056 0.000 1.161 174 D HN 0.082 nan 8.370 nan 0.000 0.494 175 V N 2.148 122.034 119.914 -0.048 0.000 2.638 175 V HA 0.846 4.966 4.120 -0.000 0.000 0.306 175 V C -0.174 175.860 176.094 -0.099 0.000 1.052 175 V CA -0.895 61.368 62.300 -0.061 0.000 0.885 175 V CB 1.512 33.303 31.823 -0.054 0.000 0.999 175 V HN 0.734 nan 8.190 nan 0.000 0.424 176 A N 3.947 126.678 122.820 -0.149 0.000 2.374 176 A HA 0.942 5.262 4.320 -0.000 0.000 0.317 176 A C -1.091 176.325 177.584 -0.279 0.000 1.094 176 A CA -0.627 51.222 52.037 -0.314 0.000 0.765 176 A CB 1.961 20.583 19.000 -0.630 0.000 1.268 176 A HN 0.690 nan 8.150 nan 0.000 0.438 177 V N 2.696 122.434 119.914 -0.294 0.000 2.495 177 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 177 V C -0.542 175.438 176.094 -0.190 0.000 1.031 177 V CA -0.200 61.993 62.300 -0.178 0.000 0.871 177 V CB 1.418 33.181 31.823 -0.100 0.000 0.988 177 V HN 0.713 nan 8.190 nan 0.000 0.432 178 I N 4.724 125.240 120.570 -0.089 0.000 2.389 178 I HA 0.640 4.810 4.170 -0.000 0.000 0.288 178 I C 0.095 176.255 176.117 0.073 0.000 0.999 178 I CA -0.168 61.142 61.300 0.017 0.000 1.129 178 I CB 2.054 40.111 38.000 0.095 0.000 1.288 178 I HN 0.778 nan 8.210 nan 0.000 0.444 179 T N 1.102 115.729 114.554 0.121 0.000 2.883 179 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 179 T C 0.517 175.317 174.700 0.168 0.000 1.117 179 T CA -0.855 61.305 62.100 0.101 0.000 1.006 179 T CB 2.534 71.435 68.868 0.055 0.000 1.191 179 T HN 0.476 nan 8.240 nan 0.000 0.508 180 R N 0.968 121.492 120.500 0.039 0.000 2.073 180 R HA 0.022 4.362 4.340 -0.000 0.000 0.234 180 R C 2.364 178.733 176.300 0.114 0.000 1.134 180 R CA 2.097 58.172 56.100 -0.041 0.000 0.952 180 R CB -0.562 29.670 30.300 -0.114 0.000 0.850 180 R HN 0.799 nan 8.270 nan 0.000 0.433 181 K N -0.471 119.975 120.400 0.076 0.000 2.032 181 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 181 K C 0.658 177.320 176.600 0.105 0.000 1.048 181 K CA 2.123 58.455 56.287 0.075 0.000 0.927 181 K CB -0.009 32.515 32.500 0.041 0.000 0.712 181 K HN 0.161 nan 8.250 nan 0.000 0.441 182 D N -0.696 119.769 120.400 0.109 0.000 2.407 182 D HA 0.161 4.801 4.640 -0.000 0.000 0.208 182 D C 0.740 177.105 176.300 0.108 0.000 1.083 182 D CA 0.863 54.916 54.000 0.089 0.000 0.844 182 D CB 0.999 41.828 40.800 0.049 0.000 0.967 182 D HN 0.497 nan 8.370 nan 0.000 0.506 183 G N 1.043 109.962 108.800 0.198 0.000 2.593 183 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.237 183 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.237 183 G C -0.648 174.336 174.900 0.141 0.000 1.312 183 G CA -0.481 44.699 45.100 0.134 0.000 0.896 183 G HN 0.236 nan 8.290 nan 0.000 0.574 184 Y N 0.429 120.706 120.300 -0.038 0.000 2.436 184 Y HA 0.530 5.080 4.550 -0.000 0.000 0.343 184 Y C 0.335 176.229 175.900 -0.010 0.000 1.008 184 Y CA -0.298 57.799 58.100 -0.006 0.000 1.241 184 Y CB 0.900 39.343 38.460 -0.029 0.000 1.153 184 Y HN 0.512 nan 8.280 nan 0.000 0.521 185 V N 7.512 127.320 119.914 -0.176 0.000 2.376 185 V HA 0.205 4.325 4.120 -0.000 0.000 0.287 185 V C -0.419 175.553 176.094 -0.202 0.000 1.015 185 V CA -0.957 61.289 62.300 -0.089 0.000 0.834 185 V CB 1.402 33.193 31.823 -0.053 0.000 1.001 185 V HN 0.711 nan 8.190 nan 0.000 0.428 186 Q N 4.507 124.273 119.800 -0.057 0.000 2.295 186 Q HA 0.432 4.772 4.340 -0.000 0.000 0.259 186 Q C -0.651 175.324 176.000 -0.041 0.000 0.976 186 Q CA -0.439 55.334 55.803 -0.050 0.000 0.923 186 Q CB 0.870 29.652 28.738 0.072 0.000 1.185 186 Q HN 0.665 nan 8.270 nan 0.000 0.410 187 L N 6.563 127.750 121.223 -0.060 0.000 2.453 187 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 187 L C -1.942 174.913 176.870 -0.026 0.000 1.182 187 L CA -1.847 52.968 54.840 -0.042 0.000 0.858 187 L CB 0.040 42.071 42.059 -0.046 0.000 1.120 187 L HN 0.533 nan 8.230 nan 0.000 0.474 188 P HA 0.034 nan 4.420 nan 0.000 0.268 188 P C 0.630 177.921 177.300 -0.015 0.000 1.205 188 P CA -0.063 63.029 63.100 -0.013 0.000 0.771 188 P CB 0.606 32.300 31.700 -0.010 0.000 0.858 189 T N 0.853 115.400 114.554 -0.013 0.000 2.759 189 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 189 T C 1.224 175.917 174.700 -0.012 0.000 1.042 189 T CA 2.052 64.144 62.100 -0.013 0.000 1.140 189 T CB -0.746 68.115 68.868 -0.011 0.000 0.864 189 T HN 0.649 nan 8.240 nan 0.000 0.455 190 D N 1.002 121.396 120.400 -0.010 0.000 2.219 190 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 190 D C 1.982 178.275 176.300 -0.011 0.000 0.970 190 D CA 0.965 54.960 54.000 -0.009 0.000 0.851 190 D CB -0.653 40.142 40.800 -0.007 0.000 0.943 190 D HN 0.456 nan 8.370 nan 0.000 0.488 191 Q N -0.032 119.760 119.800 -0.013 0.000 2.119 191 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 191 Q C 2.162 178.152 176.000 -0.017 0.000 0.972 191 Q CA 0.993 56.787 55.803 -0.015 0.000 0.847 191 Q CB -0.073 28.655 28.738 -0.017 0.000 0.903 191 Q HN 0.359 nan 8.270 nan 0.000 0.433 192 I N 0.611 121.170 120.570 -0.018 0.000 2.353 192 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 192 I C 2.036 178.143 176.117 -0.017 0.000 1.119 192 I CA 1.007 62.295 61.300 -0.020 0.000 1.417 192 I CB -0.104 37.883 38.000 -0.022 0.000 1.078 192 I HN 0.199 nan 8.210 nan 0.000 0.421 193 E N 0.130 120.321 120.200 -0.014 0.000 2.077 193 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 193 E C 2.290 178.882 176.600 -0.012 0.000 0.989 193 E CA 1.508 57.901 56.400 -0.012 0.000 0.800 193 E CB -0.138 29.556 29.700 -0.010 0.000 0.746 193 E HN 0.355 nan 8.360 nan 0.000 0.452 194 S N 0.651 116.344 115.700 -0.012 0.000 2.359 194 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 194 S C 1.948 176.540 174.600 -0.013 0.000 1.035 194 S CA 1.361 59.554 58.200 -0.012 0.000 1.018 194 S CB -0.047 63.147 63.200 -0.012 0.000 0.876 194 S HN 0.147 nan 8.310 nan 0.000 0.448 195 R N 0.132 120.623 120.500 -0.015 0.000 2.092 195 R HA 0.100 4.440 4.340 -0.000 0.000 0.231 195 R C 2.346 178.637 176.300 -0.016 0.000 1.119 195 R CA 1.562 57.652 56.100 -0.016 0.000 0.970 195 R CB -0.462 29.826 30.300 -0.019 0.000 0.864 195 R HN 0.464 nan 8.270 nan 0.000 0.440 196 I N 0.521 121.082 120.570 -0.016 0.000 2.163 196 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 196 I C 2.544 178.653 176.117 -0.014 0.000 1.085 196 I CA 1.459 62.750 61.300 -0.015 0.000 1.347 196 I CB -0.205 37.786 38.000 -0.015 0.000 1.044 196 I HN 0.147 nan 8.210 nan 0.000 0.408 197 R N 0.743 121.236 120.500 -0.013 0.000 2.073 197 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 197 R C 2.310 178.603 176.300 -0.011 0.000 1.134 197 R CA 1.494 57.587 56.100 -0.011 0.000 0.952 197 R CB -0.231 30.063 30.300 -0.010 0.000 0.850 197 R HN 0.318 nan 8.270 nan 0.000 0.433 198 K N 0.391 120.784 120.400 -0.012 0.000 2.211 198 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 198 K C 1.836 178.428 176.600 -0.013 0.000 1.050 198 K CA 0.936 57.215 56.287 -0.012 0.000 0.945 198 K CB 0.029 32.521 32.500 -0.013 0.000 0.732 198 K HN 0.162 nan 8.250 nan 0.000 0.451 199 L N -0.467 120.748 121.223 -0.014 0.000 2.558 199 L HA 0.110 4.450 4.340 -0.000 0.000 0.225 199 L C 0.900 177.762 176.870 -0.013 0.000 1.128 199 L CA 0.260 55.091 54.840 -0.014 0.000 0.868 199 L CB 0.085 42.134 42.059 -0.016 0.000 1.006 199 L HN 0.374 nan 8.230 nan 0.000 0.454 200 G N 0.590 109.382 108.800 -0.013 0.000 2.171 200 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.238 200 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.238 200 G C -0.061 174.831 174.900 -0.013 0.000 1.039 200 G CA -0.026 45.067 45.100 -0.012 0.000 0.759 200 G HN 0.207 nan 8.290 nan 0.000 0.501 201 L N -0.678 120.537 121.223 -0.014 0.000 2.491 201 L HA 0.901 5.241 4.340 -0.000 0.000 0.264 201 L C 1.064 177.925 176.870 -0.016 0.000 1.053 201 L CA -1.588 53.243 54.840 -0.016 0.000 0.858 201 L CB 1.232 43.280 42.059 -0.017 0.000 1.519 201 L HN 0.314 nan 8.230 nan 0.000 0.508 202 I N -1.739 118.820 120.570 -0.017 0.000 3.042 202 I HA 0.608 4.778 4.170 -0.000 0.000 0.310 202 I C -0.413 175.694 176.117 -0.016 0.000 1.117 202 I CA -1.095 60.195 61.300 -0.016 0.000 1.003 202 I CB 2.109 40.099 38.000 -0.017 0.000 1.228 202 I HN 0.591 nan 8.210 nan 0.000 0.443 203 L N 0.000 121.215 121.223 -0.013 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 203 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502