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 3c91_1_L 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 0.000 174.726 174.700 0.044 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.888 68.868 0.033 0.000 0.612 2 T N 2.120 116.700 114.554 0.042 0.000 2.912 2 T HA 0.830 5.178 4.350 -0.003 0.000 0.299 2 T C -0.525 174.193 174.700 0.030 0.000 1.052 2 T CA 0.279 62.407 62.100 0.045 0.000 0.996 2 T CB 1.799 70.706 68.868 0.066 0.000 1.070 2 T HN 1.320 nan 8.240 nan 0.000 0.465 3 T N 0.204 114.776 114.554 0.029 0.000 2.896 3 T HA 0.800 5.148 4.350 -0.003 0.000 0.297 3 T C -1.171 173.536 174.700 0.011 0.000 1.108 3 T CA -0.725 61.386 62.100 0.017 0.000 1.004 3 T CB 1.608 70.490 68.868 0.023 0.000 1.159 3 T HN 1.136 nan 8.240 nan 0.000 0.499 4 V N 0.291 120.204 119.914 -0.001 0.000 2.969 4 V HA 0.860 4.978 4.120 -0.003 0.000 0.304 4 V C -0.546 175.543 176.094 -0.008 0.000 1.192 4 V CA 0.137 62.425 62.300 -0.019 0.000 0.962 4 V CB 1.836 33.631 31.823 -0.047 0.000 1.045 4 V HN 1.555 nan 8.190 nan 0.000 0.428 5 G N 5.367 114.163 108.800 -0.006 0.000 2.590 5 G HA2 0.746 4.705 3.960 -0.003 0.000 0.310 5 G HA3 0.746 4.705 3.960 -0.003 0.000 0.310 5 G C -1.579 173.318 174.900 -0.004 0.000 1.347 5 G CA -0.510 44.596 45.100 0.010 0.000 0.963 5 G HN 1.040 nan 8.290 nan 0.000 0.494 6 I N 1.264 121.828 120.570 -0.011 0.000 2.582 6 I HA 0.567 4.735 4.170 -0.003 0.000 0.292 6 I C -0.569 175.545 176.117 -0.005 0.000 1.066 6 I CA -0.497 60.781 61.300 -0.037 0.000 1.053 6 I CB 2.409 40.359 38.000 -0.083 0.000 1.241 6 I HN 0.410 nan 8.210 nan 0.000 0.421 7 T N 7.756 122.309 114.554 -0.002 0.000 2.867 7 T HA 0.745 5.094 4.350 -0.003 0.000 0.282 7 T C -1.086 173.677 174.700 0.105 0.000 1.000 7 T CA -0.337 61.781 62.100 0.030 0.000 1.042 7 T CB 1.084 69.958 68.868 0.010 0.000 0.973 7 T HN 0.439 nan 8.240 nan 0.000 0.465 8 L N 1.527 122.792 121.223 0.068 0.000 2.592 8 L HA 0.676 5.014 4.340 -0.003 0.000 0.258 8 L C 0.323 177.202 176.870 0.016 0.000 0.926 8 L CA -1.323 53.561 54.840 0.074 0.000 0.885 8 L CB 0.930 43.037 42.059 0.080 0.000 1.380 8 L HN 0.440 nan 8.230 nan 0.000 0.415 9 K N 1.177 121.580 120.400 0.005 0.000 4.389 9 K HA -0.306 4.012 4.320 -0.003 0.000 0.336 9 K C 0.442 177.024 176.600 -0.029 0.000 0.673 9 K CA 2.721 58.998 56.287 -0.016 0.000 1.208 9 K CB -0.981 31.507 32.500 -0.020 0.000 0.819 9 K HN 1.029 nan 8.250 nan 0.000 0.767 10 D N 0.196 120.579 120.400 -0.029 0.000 2.891 10 D HA 0.558 5.196 4.640 -0.003 0.000 0.332 10 D C -1.027 175.251 176.300 -0.036 0.000 1.369 10 D CA 0.751 54.728 54.000 -0.039 0.000 0.827 10 D CB 0.602 41.380 40.800 -0.037 0.000 1.141 10 D HN 0.518 nan 8.370 nan 0.000 0.464 11 A N -0.656 122.147 122.820 -0.029 0.000 2.544 11 A HA 0.642 4.960 4.320 -0.003 0.000 0.291 11 A C -1.793 175.786 177.584 -0.008 0.000 1.055 11 A CA -0.676 51.350 52.037 -0.019 0.000 0.651 11 A CB 1.581 20.571 19.000 -0.016 0.000 1.296 11 A HN 0.034 nan 8.150 nan 0.000 0.431 12 V N 1.046 120.962 119.914 0.003 0.000 2.841 12 V HA 0.816 4.934 4.120 -0.003 0.000 0.310 12 V C -1.411 174.686 176.094 0.006 0.000 1.090 12 V CA -0.645 61.663 62.300 0.014 0.000 0.930 12 V CB 1.539 33.384 31.823 0.037 0.000 1.014 12 V HN 0.811 nan 8.190 nan 0.000 0.425 13 I N 6.444 127.015 120.570 0.001 0.000 2.646 13 I HA 0.615 4.783 4.170 -0.003 0.000 0.299 13 I C -0.337 175.775 176.117 -0.007 0.000 1.036 13 I CA -0.625 60.664 61.300 -0.018 0.000 1.074 13 I CB 2.222 40.208 38.000 -0.023 0.000 1.258 13 I HN 0.454 nan 8.210 nan 0.000 0.430 14 M N 4.361 123.951 119.600 -0.016 0.000 2.324 14 M HA 0.763 5.242 4.480 -0.003 0.000 0.288 14 M C -1.114 175.175 176.300 -0.017 0.000 1.097 14 M CA -0.467 54.835 55.300 0.003 0.000 0.928 14 M CB 2.538 35.166 32.600 0.047 0.000 1.648 14 M HN 0.734 nan 8.290 nan 0.000 0.460 15 A N 1.527 124.338 122.820 -0.015 0.000 2.587 15 A HA 1.015 5.333 4.320 -0.003 0.000 0.293 15 A C -0.757 176.815 177.584 -0.019 0.000 1.087 15 A CA -0.606 51.417 52.037 -0.025 0.000 0.692 15 A CB 2.007 20.990 19.000 -0.028 0.000 1.291 15 A HN 0.817 nan 8.150 nan 0.000 0.407 16 T N -1.429 113.109 114.554 -0.027 0.000 2.821 16 T HA 0.690 5.039 4.350 -0.003 0.000 0.306 16 T C -0.503 174.184 174.700 -0.022 0.000 1.313 16 T CA -0.488 61.599 62.100 -0.023 0.000 1.012 16 T CB 1.463 70.307 68.868 -0.041 0.000 1.298 16 T HN 0.940 nan 8.240 nan 0.000 0.502 17 E N 1.058 121.252 120.200 -0.009 0.000 2.961 17 E HA 0.632 4.980 4.350 -0.003 0.000 0.254 17 E C 0.359 176.951 176.600 -0.014 0.000 1.192 17 E CA -1.081 55.316 56.400 -0.006 0.000 1.069 17 E CB 0.460 30.166 29.700 0.009 0.000 1.338 17 E HN 0.883 nan 8.360 nan 0.000 0.596 18 R N -0.523 119.974 120.500 -0.006 0.000 2.579 18 R HA 0.287 4.625 4.340 -0.003 0.000 0.386 18 R C -0.618 175.688 176.300 0.009 0.000 1.065 18 R CA -0.537 55.558 56.100 -0.008 0.000 1.143 18 R CB 0.060 30.346 30.300 -0.025 0.000 1.357 18 R HN 0.438 nan 8.270 nan 0.000 0.644 19 R N 1.491 122.001 120.500 0.016 0.000 2.254 19 R HA 0.367 4.705 4.340 -0.003 0.000 0.318 19 R C -0.809 175.506 176.300 0.025 0.000 1.031 19 R CA -0.466 55.648 56.100 0.022 0.000 0.905 19 R CB 1.874 32.187 30.300 0.021 0.000 1.050 19 R HN 0.142 nan 8.270 nan 0.000 0.456 20 V N 3.868 123.802 119.914 0.034 0.000 2.378 20 V HA 0.489 4.607 4.120 -0.003 0.000 0.288 20 V C -0.873 175.212 176.094 -0.015 0.000 1.016 20 V CA -0.089 62.232 62.300 0.035 0.000 0.840 20 V CB 1.512 33.381 31.823 0.078 0.000 0.994 20 V HN 0.964 nan 8.190 nan 0.000 0.431 21 T N 5.970 120.506 114.554 -0.030 0.000 2.910 21 T HA 0.607 4.956 4.350 -0.003 0.000 0.287 21 T C -0.604 174.052 174.700 -0.073 0.000 1.050 21 T CA -0.803 61.249 62.100 -0.081 0.000 1.011 21 T CB 1.714 70.567 68.868 -0.025 0.000 1.195 21 T HN 0.906 nan 8.240 nan 0.000 0.540 22 M N 3.171 122.718 119.600 -0.089 0.000 1.960 22 M HA 0.310 4.788 4.480 -0.003 0.000 0.271 22 M C 0.059 176.396 176.300 0.063 0.000 0.862 22 M CA -0.060 55.227 55.300 -0.021 0.000 0.854 22 M CB -0.416 32.154 32.600 -0.049 0.000 1.575 22 M HN 1.078 nan 8.290 nan 0.000 0.375 23 E N 0.783 121.014 120.200 0.052 0.000 3.397 23 E HA -0.327 4.021 4.350 -0.003 0.000 0.365 23 E C 0.088 176.732 176.600 0.073 0.000 1.403 23 E CA 2.221 58.658 56.400 0.063 0.000 1.492 23 E CB -1.006 28.737 29.700 0.072 0.000 1.589 23 E HN 0.923 nan 8.360 nan 0.000 0.428 24 N N 1.022 119.783 118.700 0.103 0.000 2.294 24 N HA -0.021 4.718 4.740 -0.003 0.000 0.186 24 N C 0.400 176.016 175.510 0.177 0.000 1.107 24 N CA 0.081 53.194 53.050 0.105 0.000 0.884 24 N CB 0.189 38.723 38.487 0.079 0.000 1.030 24 N HN 0.181 nan 8.380 nan 0.000 0.482 25 F N 4.161 124.108 119.950 -0.005 0.000 2.494 25 F HA 0.271 4.796 4.527 -0.004 0.000 0.351 25 F C 0.498 176.283 175.800 -0.025 0.000 1.205 25 F CA -2.139 55.850 58.000 -0.017 0.000 1.125 25 F CB -0.139 38.848 39.000 -0.022 0.000 1.268 25 F HN -0.077 nan 8.300 nan 0.000 0.593 26 I N 8.819 129.487 120.570 0.164 0.000 2.372 26 I HA -0.051 4.118 4.170 -0.003 0.000 0.298 26 I C 0.883 176.816 176.117 -0.307 0.000 1.137 26 I CA 0.326 61.585 61.300 -0.069 0.000 1.314 26 I CB 0.394 38.409 38.000 0.025 0.000 1.444 26 I HN 0.872 nan 8.210 nan 0.000 0.541 27 M N 6.848 126.037 119.600 -0.686 0.000 2.248 27 M HA 0.004 4.482 4.480 -0.003 0.000 0.265 27 M C -0.168 175.693 176.300 -0.731 0.000 1.079 27 M CA 1.200 55.932 55.300 -0.946 0.000 1.150 27 M CB 0.178 32.074 32.600 -1.175 0.000 1.366 27 M HN 0.493 nan 8.290 nan 0.000 0.433 28 H N 0.772 119.743 119.070 -0.165 0.000 2.646 28 H HA 0.268 4.822 4.556 -0.003 0.000 0.328 28 H C -0.113 175.185 175.328 -0.049 0.000 0.998 28 H CA -0.316 55.683 56.048 -0.083 0.000 1.225 28 H CB 1.254 30.976 29.762 -0.067 0.000 1.457 28 H HN 0.208 nan 8.280 nan 0.000 0.505 29 K N 1.720 122.167 120.400 0.077 0.000 2.228 29 K HA -0.003 4.315 4.320 -0.003 0.000 0.202 29 K C -0.113 176.513 176.600 0.043 0.000 1.051 29 K CA 0.773 57.087 56.287 0.046 0.000 0.960 29 K CB 0.269 32.791 32.500 0.035 0.000 0.743 29 K HN 0.399 nan 8.250 nan 0.000 0.458 30 N N 0.787 119.519 118.700 0.053 0.000 2.841 30 N HA 0.170 4.908 4.740 -0.003 0.000 0.257 30 N C -0.735 174.779 175.510 0.005 0.000 1.396 30 N CA -0.426 52.637 53.050 0.023 0.000 0.823 30 N CB 1.791 40.288 38.487 0.016 0.000 1.162 30 N HN 0.087 nan 8.380 nan 0.000 0.503 31 G N 0.347 109.149 108.800 0.004 0.000 2.511 31 G HA2 0.414 4.372 3.960 -0.003 0.000 0.316 31 G HA3 0.414 4.372 3.960 -0.003 0.000 0.316 31 G C -0.787 174.092 174.900 -0.035 0.000 1.210 31 G CA -0.417 44.675 45.100 -0.013 0.000 0.969 31 G HN 0.200 nan 8.290 nan 0.000 0.492 32 K N -0.419 119.956 120.400 -0.042 0.000 2.345 32 K HA 0.440 4.759 4.320 -0.003 0.000 0.255 32 K C -0.133 176.307 176.600 -0.267 0.000 0.934 32 K CA -0.636 55.552 56.287 -0.165 0.000 0.801 32 K CB 1.295 33.699 32.500 -0.160 0.000 1.137 32 K HN 0.417 nan 8.250 nan 0.000 0.424 33 K N 2.572 122.743 120.400 -0.383 0.000 2.481 33 K HA 0.144 4.462 4.320 -0.003 0.000 0.210 33 K C -0.426 175.882 176.600 -0.486 0.000 1.161 33 K CA -0.385 55.719 56.287 -0.305 0.000 1.023 33 K CB 0.628 33.072 32.500 -0.093 0.000 0.971 33 K HN 0.246 nan 8.250 nan 0.000 0.577 34 L N 1.157 121.981 121.223 -0.665 0.000 2.307 34 L HA 0.540 4.879 4.340 -0.003 0.000 0.284 34 L C -1.473 174.993 176.870 -0.673 0.000 1.023 34 L CA -0.488 54.100 54.840 -0.421 0.000 0.810 34 L CB 0.541 42.505 42.059 -0.159 0.000 1.231 34 L HN -0.125 nan 8.230 nan 0.000 0.423 35 F N 2.584 122.568 119.950 0.058 0.000 2.581 35 F HA 0.436 4.961 4.527 -0.003 0.000 0.311 35 F C -0.118 175.605 175.800 -0.129 0.000 1.113 35 F CA -0.604 57.388 58.000 -0.013 0.000 0.935 35 F CB 1.787 40.763 39.000 -0.040 0.000 1.232 35 F HN 0.484 nan 8.300 nan 0.000 0.445 36 Q N 2.927 122.634 119.800 -0.156 0.000 2.288 36 Q HA 0.450 4.789 4.340 -0.003 0.000 0.254 36 Q C -0.240 175.599 176.000 -0.268 0.000 0.932 36 Q CA 0.097 55.496 55.803 -0.674 0.000 0.902 36 Q CB 1.122 29.262 28.738 -0.996 0.000 1.203 36 Q HN 0.954 nan 8.270 nan 0.000 0.415 37 I N 1.830 122.264 120.570 -0.228 0.000 4.403 37 I HA 0.267 4.436 4.170 -0.003 0.000 0.331 37 I C -0.903 175.141 176.117 -0.122 0.000 1.327 37 I CA 0.186 61.410 61.300 -0.126 0.000 1.175 37 I CB 0.850 38.807 38.000 -0.070 0.000 1.165 37 I HN 0.714 nan 8.210 nan 0.000 0.413 38 D N -1.392 118.920 120.400 -0.147 0.000 2.728 38 D HA 0.048 4.686 4.640 -0.003 0.000 0.249 38 D C 0.919 177.133 176.300 -0.142 0.000 1.225 38 D CA 0.510 54.439 54.000 -0.118 0.000 0.748 38 D CB 1.152 41.909 40.800 -0.072 0.000 1.326 38 D HN 0.067 nan 8.370 nan 0.000 0.426 39 T N -0.213 114.226 114.554 -0.192 0.000 2.668 39 T HA -0.292 4.056 4.350 -0.003 0.000 0.265 39 T C 1.288 175.784 174.700 -0.339 0.000 1.041 39 T CA 1.631 63.520 62.100 -0.351 0.000 1.160 39 T CB -0.495 68.024 68.868 -0.583 0.000 0.857 39 T HN 0.454 nan 8.240 nan 0.000 0.455 40 Y N 1.764 122.100 120.300 0.060 0.000 2.734 40 Y HA 0.626 5.174 4.550 -0.003 0.000 0.278 40 Y C 0.698 176.664 175.900 0.111 0.000 1.108 40 Y CA -1.021 57.138 58.100 0.099 0.000 1.211 40 Y CB 0.304 38.812 38.460 0.080 0.000 1.182 40 Y HN 0.423 nan 8.280 nan 0.000 0.547 41 T N -1.255 113.415 114.554 0.192 0.000 2.932 41 T HA 0.777 5.125 4.350 -0.003 0.000 0.318 41 T C -0.495 174.253 174.700 0.080 0.000 1.265 41 T CA -0.327 61.868 62.100 0.157 0.000 1.036 41 T CB 1.453 70.381 68.868 0.100 0.000 1.209 41 T HN 0.323 nan 8.240 nan 0.000 0.484 42 G N 2.247 111.149 108.800 0.170 0.000 2.605 42 G HA2 0.733 4.692 3.960 -0.003 0.000 0.296 42 G HA3 0.733 4.692 3.960 -0.003 0.000 0.296 42 G C -1.516 173.469 174.900 0.142 0.000 1.304 42 G CA -0.828 44.371 45.100 0.165 0.000 0.941 42 G HN 0.910 nan 8.290 nan 0.000 0.475 43 M N 1.490 121.179 119.600 0.147 0.000 2.322 43 M HA 0.494 4.972 4.480 -0.003 0.000 0.286 43 M C -0.702 175.705 176.300 0.179 0.000 1.111 43 M CA -0.623 54.760 55.300 0.138 0.000 0.941 43 M CB 2.354 35.013 32.600 0.098 0.000 1.671 43 M HN 0.700 nan 8.290 nan 0.000 0.470 44 T N 2.627 117.260 114.554 0.130 0.000 2.794 44 T HA 0.647 4.995 4.350 -0.003 0.000 0.280 44 T C -0.400 174.371 174.700 0.118 0.000 0.987 44 T CA -0.644 61.521 62.100 0.107 0.000 0.993 44 T CB 1.069 69.972 68.868 0.058 0.000 0.939 44 T HN 0.637 nan 8.240 nan 0.000 0.449 45 I N 2.432 123.091 120.570 0.149 0.000 2.488 45 I HA 0.658 4.826 4.170 -0.003 0.000 0.299 45 I C 0.059 176.227 176.117 0.085 0.000 0.984 45 I CA -0.625 60.757 61.300 0.137 0.000 1.250 45 I CB 1.522 39.670 38.000 0.246 0.000 1.389 45 I HN 1.032 nan 8.210 nan 0.000 0.488 46 A N 4.293 127.152 122.820 0.065 0.000 2.500 46 A HA 0.742 5.060 4.320 -0.003 0.000 0.288 46 A C -0.378 177.233 177.584 0.044 0.000 1.045 46 A CA 0.265 52.332 52.037 0.051 0.000 0.830 46 A CB 0.945 19.973 19.000 0.045 0.000 1.337 46 A HN 1.081 nan 8.150 nan 0.000 0.400 47 G N 0.091 108.916 108.800 0.041 0.000 2.247 47 G HA2 0.475 4.434 3.960 -0.003 0.000 0.229 47 G HA3 0.475 4.434 3.960 -0.003 0.000 0.229 47 G C -1.196 173.726 174.900 0.037 0.000 1.345 47 G CA -0.218 44.904 45.100 0.037 0.000 1.100 47 G HN 2.058 nan 8.290 nan 0.000 0.473 48 L N 2.332 123.577 121.223 0.036 0.000 2.456 48 L HA 0.461 4.800 4.340 -0.003 0.000 0.277 48 L C 2.085 178.974 176.870 0.032 0.000 1.124 48 L CA 0.703 55.562 54.840 0.032 0.000 0.880 48 L CB 0.401 42.477 42.059 0.029 0.000 1.192 48 L HN 1.317 nan 8.230 nan 0.000 0.463 49 V N 4.219 124.152 119.914 0.030 0.000 2.223 49 V HA -0.312 3.806 4.120 -0.003 0.000 0.253 49 V C 2.227 178.328 176.094 0.012 0.000 1.061 49 V CA 2.149 64.466 62.300 0.028 0.000 1.035 49 V CB -2.336 29.503 31.823 0.026 0.000 0.653 49 V HN 0.880 nan 8.190 nan 0.000 0.454 50 G N 0.367 109.171 108.800 0.007 0.000 2.649 50 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.220 50 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.220 50 G C 1.202 176.098 174.900 -0.006 0.000 1.189 50 G CA 1.549 46.646 45.100 -0.005 0.000 0.777 50 G HN 0.606 nan 8.290 nan 0.000 0.602 51 D N 0.811 121.228 120.400 0.029 0.000 2.104 51 D HA -0.028 4.610 4.640 -0.003 0.000 0.194 51 D C 2.873 179.180 176.300 0.013 0.000 0.994 51 D CA 1.396 55.453 54.000 0.096 0.000 0.830 51 D CB -0.705 40.190 40.800 0.160 0.000 0.959 51 D HN 0.326 nan 8.370 nan 0.000 0.452 52 A N 0.823 123.642 122.820 -0.001 0.000 1.865 52 A HA -0.282 4.036 4.320 -0.003 0.000 0.217 52 A C 2.159 179.680 177.584 -0.106 0.000 1.191 52 A CA 1.938 53.955 52.037 -0.033 0.000 0.623 52 A CB -0.790 18.226 19.000 0.025 0.000 0.826 52 A HN 0.256 nan 8.150 nan 0.000 0.444 53 Q N -0.935 118.806 119.800 -0.098 0.000 2.030 53 Q HA -0.135 4.203 4.340 -0.003 0.000 0.204 53 Q C 2.198 178.060 176.000 -0.230 0.000 0.986 53 Q CA 1.689 57.390 55.803 -0.170 0.000 0.843 53 Q CB -0.580 28.092 28.738 -0.109 0.000 0.904 53 Q HN 0.524 nan 8.270 nan 0.000 0.420 54 V N 0.711 120.492 119.914 -0.222 0.000 2.392 54 V HA -0.232 3.886 4.120 -0.003 0.000 0.249 54 V C 2.013 177.749 176.094 -0.597 0.000 1.059 54 V CA 1.477 63.555 62.300 -0.370 0.000 1.051 54 V CB -0.319 31.289 31.823 -0.358 0.000 0.658 54 V HN 0.330 nan 8.190 nan 0.000 0.455 55 L N -0.304 120.624 121.223 -0.492 0.000 2.131 55 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 55 L C 2.529 179.215 176.870 -0.306 0.000 1.092 55 L CA 2.229 56.765 54.840 -0.506 0.000 0.759 55 L CB -0.723 41.059 42.059 -0.463 0.000 0.903 55 L HN 0.276 nan 8.230 nan 0.000 0.435 56 V N -0.669 119.072 119.914 -0.287 0.000 2.379 56 V HA -0.259 3.859 4.120 -0.003 0.000 0.245 56 V C 2.720 178.691 176.094 -0.204 0.000 1.044 56 V CA 1.563 63.695 62.300 -0.280 0.000 1.036 56 V CB -0.222 31.295 31.823 -0.510 0.000 0.664 56 V HN 0.481 nan 8.190 nan 0.000 0.453 57 R N -1.322 119.071 120.500 -0.179 0.000 2.083 57 R HA -0.193 4.145 4.340 -0.003 0.000 0.237 57 R C 2.273 178.632 176.300 0.099 0.000 1.137 57 R CA 2.226 58.298 56.100 -0.048 0.000 0.951 57 R CB -0.633 29.673 30.300 0.010 0.000 0.851 57 R HN 0.513 nan 8.270 nan 0.000 0.434 58 Y N 0.393 120.621 120.300 -0.121 0.000 2.097 58 Y HA -0.238 4.311 4.550 -0.003 0.000 0.282 58 Y C 2.369 178.205 175.900 -0.108 0.000 1.152 58 Y CA 1.184 59.222 58.100 -0.103 0.000 1.136 58 Y CB -0.779 37.611 38.460 -0.116 0.000 0.975 58 Y HN 0.008 nan 8.280 nan 0.000 0.498 59 M N 0.156 119.784 119.600 0.048 0.000 2.149 59 M HA -0.188 4.290 4.480 -0.003 0.000 0.261 59 M C 2.124 178.393 176.300 -0.050 0.000 1.064 59 M CA 1.643 56.923 55.300 -0.033 0.000 1.102 59 M CB -0.404 32.151 32.600 -0.074 0.000 1.369 59 M HN 0.089 nan 8.290 nan 0.000 0.408 60 K N -0.899 119.468 120.400 -0.056 0.000 1.978 60 K HA -0.148 4.170 4.320 -0.003 0.000 0.214 60 K C 1.883 178.456 176.600 -0.045 0.000 1.049 60 K CA 1.736 57.984 56.287 -0.065 0.000 0.939 60 K CB -0.397 32.056 32.500 -0.078 0.000 0.721 60 K HN 0.370 nan 8.250 nan 0.000 0.441 61 A N 1.069 123.871 122.820 -0.031 0.000 1.883 61 A HA -0.245 4.074 4.320 -0.003 0.000 0.217 61 A C 2.019 179.588 177.584 -0.025 0.000 1.186 61 A CA 2.146 54.166 52.037 -0.028 0.000 0.624 61 A CB -0.775 18.207 19.000 -0.030 0.000 0.822 61 A HN 0.496 nan 8.150 nan 0.000 0.444 62 E N -0.437 119.745 120.200 -0.031 0.000 2.147 62 E HA -0.204 4.145 4.350 -0.003 0.000 0.199 62 E C 1.661 178.259 176.600 -0.003 0.000 1.005 62 E CA 1.392 57.777 56.400 -0.024 0.000 0.810 62 E CB -0.339 29.339 29.700 -0.036 0.000 0.736 62 E HN 0.391 nan 8.360 nan 0.000 0.460 63 L N 0.697 121.901 121.223 -0.033 0.000 2.044 63 L HA -0.027 4.312 4.340 -0.003 0.000 0.205 63 L C 2.419 179.297 176.870 0.014 0.000 1.075 63 L CA 2.040 56.851 54.840 -0.048 0.000 0.747 63 L CB -0.970 41.037 42.059 -0.086 0.000 0.903 63 L HN 0.266 nan 8.230 nan 0.000 0.435 64 E N -0.538 119.662 120.200 -0.000 0.000 2.070 64 E HA -0.293 4.056 4.350 -0.003 0.000 0.197 64 E C 2.267 178.891 176.600 0.040 0.000 1.004 64 E CA 1.524 57.930 56.400 0.010 0.000 0.805 64 E CB -0.183 29.510 29.700 -0.012 0.000 0.744 64 E HN 0.270 nan 8.360 nan 0.000 0.451 65 L N 0.312 121.558 121.223 0.039 0.000 1.989 65 L HA -0.227 4.111 4.340 -0.003 0.000 0.211 65 L C 2.305 179.223 176.870 0.081 0.000 1.071 65 L CA 2.126 56.990 54.840 0.039 0.000 0.749 65 L CB -0.896 41.176 42.059 0.022 0.000 0.890 65 L HN 0.306 nan 8.230 nan 0.000 0.431 66 Y N 0.455 120.737 120.300 -0.031 0.000 2.114 66 Y HA -0.359 4.189 4.550 -0.003 0.000 0.282 66 Y C 2.909 178.798 175.900 -0.019 0.000 1.165 66 Y CA 2.472 60.556 58.100 -0.026 0.000 1.148 66 Y CB -0.391 38.053 38.460 -0.027 0.000 0.972 66 Y HN 0.234 nan 8.280 nan 0.000 0.504 67 R N -0.427 120.262 120.500 0.316 0.000 2.083 67 R HA -0.202 4.136 4.340 -0.003 0.000 0.237 67 R C 1.999 178.334 176.300 0.058 0.000 1.137 67 R CA 1.996 58.212 56.100 0.194 0.000 0.951 67 R CB -0.463 29.909 30.300 0.120 0.000 0.851 67 R HN 0.382 nan 8.270 nan 0.000 0.434 68 L N 1.100 122.341 121.223 0.031 0.000 2.017 68 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 68 L C 2.444 179.295 176.870 -0.032 0.000 1.073 68 L CA 1.777 56.616 54.840 -0.002 0.000 0.745 68 L CB -0.871 41.185 42.059 -0.004 0.000 0.894 68 L HN 0.276 nan 8.230 nan 0.000 0.432 69 Q N -1.198 118.567 119.800 -0.059 0.000 2.123 69 Q HA -0.111 4.227 4.340 -0.003 0.000 0.199 69 Q C 2.079 177.988 176.000 -0.151 0.000 0.966 69 Q CA 1.111 56.852 55.803 -0.103 0.000 0.845 69 Q CB 0.015 28.679 28.738 -0.122 0.000 0.907 69 Q HN 0.374 nan 8.270 nan 0.000 0.439 70 R N -0.597 119.773 120.500 -0.217 0.000 2.362 70 R HA 0.121 4.460 4.340 -0.003 0.000 0.227 70 R C 0.289 176.533 176.300 -0.093 0.000 0.905 70 R CA -0.057 55.902 56.100 -0.234 0.000 1.067 70 R CB 0.510 30.495 30.300 -0.525 0.000 1.078 70 R HN -0.033 nan 8.270 nan 0.000 0.516 71 R N -0.952 119.523 120.500 -0.043 0.000 4.016 71 R HA -0.148 4.190 4.340 -0.003 0.000 0.385 71 R C -0.936 175.385 176.300 0.035 0.000 1.158 71 R CA 1.152 57.251 56.100 -0.001 0.000 1.117 71 R CB -1.815 28.479 30.300 -0.010 0.000 1.635 71 R HN 0.148 nan 8.270 nan 0.000 0.560 72 V N -0.489 119.466 119.914 0.067 0.000 3.159 72 V HA 0.546 4.664 4.120 -0.003 0.000 0.308 72 V C -0.656 175.559 176.094 0.202 0.000 1.190 72 V CA -0.866 61.505 62.300 0.118 0.000 1.037 72 V CB 2.314 34.203 31.823 0.111 0.000 1.060 72 V HN 0.342 nan 8.190 nan 0.000 0.437 73 N N 2.955 121.763 118.700 0.179 0.000 2.525 73 N HA 0.397 5.135 4.740 -0.003 0.000 0.271 73 N C -0.201 175.390 175.510 0.134 0.000 1.194 73 N CA -0.211 52.932 53.050 0.155 0.000 0.964 73 N CB 0.865 39.435 38.487 0.138 0.000 1.126 73 N HN 0.772 nan 8.380 nan 0.000 0.452 74 M N 2.289 121.822 119.600 -0.112 0.000 2.219 74 M HA 0.250 4.729 4.480 -0.003 0.000 0.353 74 M C -2.280 173.923 176.300 -0.162 0.000 1.304 74 M CA -1.241 53.803 55.300 -0.427 0.000 1.115 74 M CB 0.601 32.599 32.600 -1.005 0.000 1.664 74 M HN 0.308 nan 8.290 nan 0.000 0.459 75 P HA -0.015 nan 4.420 nan 0.000 0.268 75 P C 0.645 177.895 177.300 -0.085 0.000 1.208 75 P CA -0.393 62.689 63.100 -0.031 0.000 0.777 75 P CB 0.446 32.138 31.700 -0.013 0.000 0.875 76 I N 1.713 122.266 120.570 -0.028 0.000 2.179 76 I HA -0.202 3.966 4.170 -0.003 0.000 0.242 76 I C 2.036 177.987 176.117 -0.277 0.000 1.088 76 I CA 1.766 63.034 61.300 -0.053 0.000 1.357 76 I CB -1.311 36.791 38.000 0.169 0.000 1.051 76 I HN 0.578 nan 8.210 nan 0.000 0.409 77 E N 0.810 120.851 120.200 -0.264 0.000 2.160 77 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 77 E C 2.271 178.652 176.600 -0.365 0.000 0.991 77 E CA 1.338 57.496 56.400 -0.402 0.000 0.810 77 E CB 0.095 29.733 29.700 -0.103 0.000 0.742 77 E HN 0.461 nan 8.360 nan 0.000 0.466 78 A N 0.569 123.250 122.820 -0.233 0.000 1.845 78 A HA -0.161 4.157 4.320 -0.003 0.000 0.215 78 A C 2.418 179.858 177.584 -0.240 0.000 1.195 78 A CA 1.505 53.426 52.037 -0.193 0.000 0.616 78 A CB -1.096 17.810 19.000 -0.157 0.000 0.832 78 A HN 0.295 nan 8.150 nan 0.000 0.443 79 V N -0.019 119.735 119.914 -0.266 0.000 2.392 79 V HA -0.216 3.902 4.120 -0.003 0.000 0.249 79 V C 2.716 178.649 176.094 -0.269 0.000 1.059 79 V CA 2.501 64.653 62.300 -0.246 0.000 1.051 79 V CB -0.946 30.753 31.823 -0.207 0.000 0.658 79 V HN 0.636 nan 8.190 nan 0.000 0.455 80 A N -0.646 121.923 122.820 -0.418 0.000 1.865 80 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 80 A C 2.369 179.768 177.584 -0.309 0.000 1.191 80 A CA 2.837 54.583 52.037 -0.486 0.000 0.623 80 A CB -1.435 16.905 19.000 -1.100 0.000 0.826 80 A HN 0.553 nan 8.150 nan 0.000 0.444 81 T N 0.222 114.601 114.554 -0.291 0.000 2.635 81 T HA -0.208 4.141 4.350 -0.003 0.000 0.267 81 T C 1.848 176.473 174.700 -0.124 0.000 1.040 81 T CA 1.716 63.714 62.100 -0.170 0.000 1.156 81 T CB -0.535 68.250 68.868 -0.138 0.000 0.863 81 T HN 0.359 nan 8.240 nan 0.000 0.430 82 L N 0.968 122.113 121.223 -0.129 0.000 1.990 82 L HA -0.074 4.264 4.340 -0.003 0.000 0.213 82 L C 2.205 179.023 176.870 -0.087 0.000 1.072 82 L CA 1.675 56.459 54.840 -0.094 0.000 0.755 82 L CB -1.114 40.883 42.059 -0.102 0.000 0.889 82 L HN 0.142 nan 8.230 nan 0.000 0.432 83 L N -0.526 120.630 121.223 -0.111 0.000 2.013 83 L HA -0.233 4.105 4.340 -0.003 0.000 0.212 83 L C 2.892 179.714 176.870 -0.081 0.000 1.073 83 L CA 2.176 56.954 54.840 -0.102 0.000 0.753 83 L CB -1.402 40.588 42.059 -0.115 0.000 0.890 83 L HN 0.640 nan 8.230 nan 0.000 0.432 84 S N -0.554 115.095 115.700 -0.084 0.000 2.368 84 S HA -0.295 4.173 4.470 -0.003 0.000 0.226 84 S C 1.869 176.444 174.600 -0.042 0.000 1.044 84 S CA 2.174 60.339 58.200 -0.059 0.000 1.062 84 S CB -0.467 62.695 63.200 -0.064 0.000 0.931 84 S HN 0.652 nan 8.310 nan 0.000 0.440 85 N N 0.422 119.096 118.700 -0.043 0.000 2.069 85 N HA -0.046 4.692 4.740 -0.003 0.000 0.191 85 N C 2.023 177.528 175.510 -0.009 0.000 1.031 85 N CA 2.046 55.081 53.050 -0.026 0.000 0.852 85 N CB -0.274 38.197 38.487 -0.025 0.000 1.018 85 N HN 0.438 nan 8.380 nan 0.000 0.423 86 M N -0.154 119.441 119.600 -0.009 0.000 2.073 86 M HA -0.194 4.284 4.480 -0.003 0.000 0.258 86 M C 1.659 177.992 176.300 0.056 0.000 1.070 86 M CA 1.368 56.681 55.300 0.022 0.000 1.103 86 M CB -0.393 32.204 32.600 -0.005 0.000 1.321 86 M HN 0.135 nan 8.290 nan 0.000 0.405 87 L N 0.619 121.856 121.223 0.024 0.000 2.017 87 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 87 L C 2.338 179.232 176.870 0.041 0.000 1.073 87 L CA 1.802 56.680 54.840 0.063 0.000 0.745 87 L CB -1.267 40.802 42.059 0.016 0.000 0.894 87 L HN 0.450 nan 8.230 nan 0.000 0.432 88 N N -0.237 118.461 118.700 -0.003 0.000 2.120 88 N HA -0.264 4.474 4.740 -0.003 0.000 0.188 88 N C 1.901 177.382 175.510 -0.047 0.000 1.024 88 N CA 1.316 54.343 53.050 -0.039 0.000 0.852 88 N CB -0.014 38.446 38.487 -0.045 0.000 1.003 88 N HN 0.505 nan 8.380 nan 0.000 0.424 89 Q N 0.141 119.934 119.800 -0.012 0.000 2.376 89 Q HA -0.097 4.241 4.340 -0.003 0.000 0.211 89 Q C 0.904 176.906 176.000 0.003 0.000 0.986 89 Q CA 0.902 56.703 55.803 -0.002 0.000 0.886 89 Q CB 0.175 28.926 28.738 0.022 0.000 0.927 89 Q HN 0.188 nan 8.270 nan 0.000 0.457 90 V N 0.697 120.619 119.914 0.014 0.000 2.909 90 V HA 0.076 4.195 4.120 -0.003 0.000 0.362 90 V C 0.905 176.984 176.094 -0.026 0.000 1.356 90 V CA -0.055 62.252 62.300 0.013 0.000 1.195 90 V CB 0.146 31.997 31.823 0.047 0.000 1.256 90 V HN 0.380 nan 8.190 nan 0.000 0.567 91 K N -0.710 119.623 120.400 -0.112 0.000 2.160 91 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 91 K C 1.184 177.702 176.600 -0.136 0.000 1.047 91 K CA 2.118 58.295 56.287 -0.182 0.000 0.930 91 K CB -0.429 31.863 32.500 -0.346 0.000 0.720 91 K HN 0.502 nan 8.250 nan 0.000 0.450 92 Y N 0.401 120.699 120.300 -0.003 0.000 2.529 92 Y HA 0.249 4.799 4.550 -0.000 0.000 0.290 92 Y C 0.768 176.653 175.900 -0.025 0.000 1.177 92 Y CA 0.242 58.335 58.100 -0.011 0.000 1.305 92 Y CB 0.251 38.706 38.460 -0.008 0.000 1.047 92 Y HN 0.052 nan 8.280 nan 0.000 0.522 93 M N 0.794 120.442 119.600 0.081 0.000 4.981 93 M HA 0.162 4.640 4.480 -0.003 0.000 0.584 93 M C -2.653 173.598 176.300 -0.080 0.000 2.270 93 M CA -1.005 54.295 55.300 -0.001 0.000 0.414 93 M CB 1.262 33.853 32.600 -0.015 0.000 1.445 93 M HN -0.172 nan 8.290 nan 0.000 0.634 94 P HA -0.074 nan 4.420 nan 0.000 0.272 94 P C -1.216 176.017 177.300 -0.111 0.000 1.243 94 P CA 0.457 63.535 63.100 -0.036 0.000 0.803 94 P CB 0.525 32.235 31.700 0.018 0.000 0.974 95 Y N -0.130 120.160 120.300 -0.017 0.000 2.434 95 Y HA 0.297 4.846 4.550 -0.002 0.000 0.341 95 Y C 1.126 177.014 175.900 -0.020 0.000 0.965 95 Y CA -0.316 57.767 58.100 -0.028 0.000 1.205 95 Y CB 0.466 38.900 38.460 -0.043 0.000 1.121 95 Y HN 0.125 nan 8.280 nan 0.000 0.507 96 M N 4.900 124.557 119.600 0.094 0.000 2.760 96 M HA 0.254 4.732 4.480 -0.003 0.000 0.314 96 M C -0.739 175.603 176.300 0.070 0.000 1.582 96 M CA 0.529 55.867 55.300 0.063 0.000 1.484 96 M CB -0.247 32.373 32.600 0.034 0.000 1.621 96 M HN 0.436 nan 8.290 nan 0.000 0.470 97 V N 2.793 122.748 119.914 0.068 0.000 3.264 97 V HA 0.427 4.545 4.120 -0.003 0.000 0.294 97 V C -1.799 174.317 176.094 0.037 0.000 1.429 97 V CA -0.590 61.740 62.300 0.050 0.000 1.053 97 V CB 2.913 34.763 31.823 0.045 0.000 1.128 97 V HN 0.716 nan 8.190 nan 0.000 0.452 98 Q N 2.785 122.605 119.800 0.033 0.000 2.290 98 Q HA 0.695 5.033 4.340 -0.003 0.000 0.269 98 Q C -1.981 174.040 176.000 0.035 0.000 1.016 98 Q CA -0.466 55.357 55.803 0.032 0.000 0.754 98 Q CB 1.827 30.585 28.738 0.033 0.000 1.247 98 Q HN 0.710 nan 8.270 nan 0.000 0.451 99 L N 3.409 124.650 121.223 0.031 0.000 2.334 99 L HA 0.624 4.962 4.340 -0.003 0.000 0.276 99 L C -1.052 175.850 176.870 0.054 0.000 1.014 99 L CA -1.091 53.771 54.840 0.036 0.000 0.815 99 L CB 1.583 43.647 42.059 0.008 0.000 1.268 99 L HN 0.457 nan 8.230 nan 0.000 0.428 100 L N 2.937 124.200 121.223 0.068 0.000 2.385 100 L HA 0.694 5.032 4.340 -0.003 0.000 0.273 100 L C -0.951 175.978 176.870 0.098 0.000 0.990 100 L CA -0.401 54.490 54.840 0.086 0.000 0.821 100 L CB 2.021 44.125 42.059 0.076 0.000 1.279 100 L HN 0.326 nan 8.230 nan 0.000 0.412 101 V N 4.507 124.498 119.914 0.127 0.000 2.577 101 V HA 0.961 5.079 4.120 -0.003 0.000 0.303 101 V C -0.259 175.953 176.094 0.196 0.000 1.042 101 V CA 0.187 62.563 62.300 0.128 0.000 0.872 101 V CB 1.557 33.420 31.823 0.066 0.000 0.998 101 V HN 0.836 nan 8.190 nan 0.000 0.423 102 G N 3.409 112.315 108.800 0.176 0.000 2.533 102 G HA2 0.913 4.872 3.960 -0.003 0.000 0.304 102 G HA3 0.913 4.872 3.960 -0.003 0.000 0.304 102 G C -0.339 174.682 174.900 0.200 0.000 1.263 102 G CA -0.320 44.898 45.100 0.197 0.000 0.964 102 G HN 1.525 nan 8.290 nan 0.000 0.479 103 G N -1.150 107.780 108.800 0.216 0.000 2.349 103 G HA2 0.501 4.459 3.960 -0.003 0.000 0.294 103 G HA3 0.501 4.459 3.960 -0.003 0.000 0.294 103 G C -1.898 173.121 174.900 0.197 0.000 1.380 103 G CA -0.534 44.693 45.100 0.212 0.000 0.811 103 G HN 1.139 nan 8.290 nan 0.000 0.519 104 I N 1.540 122.210 120.570 0.166 0.000 2.497 104 I HA 0.386 4.554 4.170 -0.003 0.000 0.284 104 I C -0.417 175.731 176.117 0.052 0.000 1.060 104 I CA -0.883 60.464 61.300 0.078 0.000 1.071 104 I CB 1.447 39.438 38.000 -0.015 0.000 1.216 104 I HN 0.762 nan 8.210 nan 0.000 0.442 105 D N 3.746 124.218 120.400 0.120 0.000 2.825 105 D HA 0.009 4.647 4.640 -0.003 0.000 0.249 105 D C 1.327 177.648 176.300 0.036 0.000 1.286 105 D CA 0.715 54.771 54.000 0.094 0.000 1.168 105 D CB -0.274 40.621 40.800 0.159 0.000 0.926 105 D HN 0.325 nan 8.370 nan 0.000 0.216 106 T N -1.366 113.238 114.554 0.084 0.000 3.035 106 T HA 0.403 4.751 4.350 -0.003 0.000 0.268 106 T C 0.349 175.050 174.700 0.000 0.000 1.109 106 T CA 0.723 62.849 62.100 0.044 0.000 1.119 106 T CB -0.514 68.398 68.868 0.074 0.000 0.900 106 T HN 0.586 nan 8.240 nan 0.000 0.503 107 A N 0.560 123.359 122.820 -0.035 0.000 2.581 107 A HA 0.739 5.057 4.320 -0.003 0.000 0.290 107 A C -3.122 174.227 177.584 -0.392 0.000 1.119 107 A CA -1.533 50.387 52.037 -0.195 0.000 0.670 107 A CB 0.776 19.645 19.000 -0.218 0.000 1.280 107 A HN 0.122 nan 8.150 nan 0.000 0.425 108 P HA 0.605 nan 4.420 nan 0.000 0.276 108 P C -0.947 176.008 177.300 -0.575 0.000 1.252 108 P CA 0.128 63.048 63.100 -0.301 0.000 0.802 108 P CB 0.579 32.191 31.700 -0.148 0.000 1.035 109 H N -1.514 117.576 119.070 0.033 0.000 2.981 109 H HA 0.624 5.178 4.556 -0.003 0.000 0.327 109 H C -1.503 173.826 175.328 0.003 0.000 1.342 109 H CA -0.661 55.381 56.048 -0.010 0.000 1.123 109 H CB 1.751 31.585 29.762 0.120 0.000 1.851 109 H HN 0.212 nan 8.280 nan 0.000 0.531 110 V N 2.220 122.143 119.914 0.015 0.000 2.781 110 V HA 0.378 4.497 4.120 -0.003 0.000 0.289 110 V C -1.963 174.066 176.094 -0.107 0.000 1.275 110 V CA -0.499 61.831 62.300 0.050 0.000 0.936 110 V CB 0.943 32.773 31.823 0.013 0.000 1.074 110 V HN 0.516 nan 8.190 nan 0.000 0.444 111 F N 3.964 123.935 119.950 0.035 0.000 2.508 111 F HA 0.731 5.256 4.527 -0.003 0.000 0.325 111 F C 0.511 176.317 175.800 0.010 0.000 1.090 111 F CA -0.569 57.438 58.000 0.012 0.000 0.945 111 F CB 2.331 41.328 39.000 -0.005 0.000 1.156 111 F HN 0.462 nan 8.300 nan 0.000 0.463 112 S N 4.199 120.008 115.700 0.182 0.000 2.429 112 S HA 0.726 5.194 4.470 -0.003 0.000 0.302 112 S C -0.946 173.713 174.600 0.099 0.000 1.115 112 S CA -0.610 57.655 58.200 0.109 0.000 1.095 112 S CB -0.022 63.218 63.200 0.067 0.000 0.987 112 S HN 0.408 nan 8.310 nan 0.000 0.474 113 I N 4.616 125.227 120.570 0.068 0.000 2.433 113 I HA 0.403 4.571 4.170 -0.003 0.000 0.292 113 I C -0.213 175.918 176.117 0.023 0.000 1.001 113 I CA -0.905 60.417 61.300 0.037 0.000 1.119 113 I CB 1.407 39.413 38.000 0.010 0.000 1.289 113 I HN 0.701 nan 8.210 nan 0.000 0.438 114 D N 3.952 124.362 120.400 0.015 0.000 2.385 114 D HA 0.505 5.143 4.640 -0.003 0.000 0.254 114 D C 1.001 177.309 176.300 0.013 0.000 1.053 114 D CA -0.693 53.315 54.000 0.013 0.000 0.992 114 D CB 1.195 41.999 40.800 0.007 0.000 1.145 114 D HN 0.504 nan 8.370 nan 0.000 0.523 115 A N 0.042 122.875 122.820 0.020 0.000 2.186 115 A HA 0.085 4.403 4.320 -0.003 0.000 0.219 115 A C 1.822 179.419 177.584 0.022 0.000 1.159 115 A CA 1.554 53.612 52.037 0.035 0.000 0.680 115 A CB -1.027 17.998 19.000 0.041 0.000 0.787 115 A HN 0.673 nan 8.150 nan 0.000 0.467 116 A N -2.052 120.768 122.820 -0.000 0.000 2.423 116 A HA 0.468 4.786 4.320 -0.003 0.000 0.246 116 A C 1.583 179.152 177.584 -0.026 0.000 1.278 116 A CA 0.923 52.945 52.037 -0.025 0.000 0.903 116 A CB -0.737 18.240 19.000 -0.038 0.000 0.997 116 A HN 1.792 nan 8.150 nan 0.000 0.510 117 G N -1.063 107.729 108.800 -0.012 0.000 2.148 117 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.254 117 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.254 117 G C 0.668 175.559 174.900 -0.016 0.000 0.981 117 G CA 0.190 45.279 45.100 -0.018 0.000 0.670 117 G HN 1.438 nan 8.290 nan 0.000 0.528 118 G N -0.163 108.632 108.800 -0.008 0.000 2.364 118 G HA2 0.548 4.506 3.960 -0.003 0.000 0.267 118 G HA3 0.548 4.506 3.960 -0.003 0.000 0.267 118 G C 0.102 175.011 174.900 0.015 0.000 1.233 118 G CA 0.960 46.060 45.100 -0.000 0.000 0.885 118 G HN 1.293 nan 8.290 nan 0.000 0.490 119 S N 1.271 116.989 115.700 0.029 0.000 2.561 119 S HA 0.606 5.074 4.470 -0.003 0.000 0.303 119 S C -0.918 173.757 174.600 0.125 0.000 1.110 119 S CA -0.710 57.533 58.200 0.072 0.000 1.034 119 S CB 1.670 64.891 63.200 0.033 0.000 1.010 119 S HN 1.059 nan 8.310 nan 0.000 0.482 120 V N 4.505 124.513 119.914 0.156 0.000 2.808 120 V HA 0.612 4.730 4.120 -0.003 0.000 0.308 120 V C -0.775 175.352 176.094 0.055 0.000 1.099 120 V CA -0.602 61.762 62.300 0.107 0.000 0.920 120 V CB 1.842 33.684 31.823 0.031 0.000 1.014 120 V HN 1.010 nan 8.190 nan 0.000 0.425 121 E N 4.023 124.155 120.200 -0.114 0.000 2.231 121 E HA 0.500 4.848 4.350 -0.003 0.000 0.277 121 E C -1.332 175.122 176.600 -0.244 0.000 0.999 121 E CA -0.424 55.707 56.400 -0.449 0.000 0.827 121 E CB 1.726 30.919 29.700 -0.846 0.000 1.101 121 E HN 0.846 nan 8.360 nan 0.000 0.393 122 D N 1.635 121.895 120.400 -0.233 0.000 2.732 122 D HA 0.186 4.824 4.640 -0.003 0.000 0.292 122 D C 0.734 176.945 176.300 -0.148 0.000 1.135 122 D CA -0.588 53.309 54.000 -0.173 0.000 1.071 122 D CB 1.070 41.755 40.800 -0.191 0.000 1.457 122 D HN 0.399 nan 8.370 nan 0.000 0.547 123 I N -1.063 119.436 120.570 -0.118 0.000 3.427 123 I HA 0.237 4.406 4.170 -0.003 0.000 0.288 123 I C -0.366 175.744 176.117 -0.011 0.000 1.249 123 I CA 0.505 61.788 61.300 -0.028 0.000 1.421 123 I CB -0.898 37.151 38.000 0.082 0.000 1.086 123 I HN 0.402 nan 8.210 nan 0.000 0.448 124 Y N -0.486 119.670 120.300 -0.239 0.000 2.687 124 Y HA 0.784 5.332 4.550 -0.003 0.000 0.338 124 Y C -1.467 174.314 175.900 -0.200 0.000 1.189 124 Y CA -1.162 56.765 58.100 -0.289 0.000 1.097 124 Y CB 0.319 38.459 38.460 -0.533 0.000 1.342 124 Y HN 0.242 nan 8.280 nan 0.000 0.461 125 A N 1.470 124.217 122.820 -0.122 0.000 2.590 125 A HA 0.699 5.017 4.320 -0.003 0.000 0.296 125 A C -1.540 175.978 177.584 -0.110 0.000 1.050 125 A CA -0.102 51.851 52.037 -0.141 0.000 0.697 125 A CB 1.295 20.290 19.000 -0.009 0.000 1.277 125 A HN 1.357 nan 8.150 nan 0.000 0.411 126 S N -0.225 115.396 115.700 -0.131 0.000 2.704 126 S HA 0.938 5.407 4.470 -0.003 0.000 0.305 126 S C -0.371 174.320 174.600 0.153 0.000 1.107 126 S CA -0.017 58.168 58.200 -0.024 0.000 0.993 126 S CB 1.868 64.983 63.200 -0.142 0.000 1.110 126 S HN 1.292 nan 8.310 nan 0.000 0.534 127 T N 0.813 115.425 114.554 0.097 0.000 2.923 127 T HA 0.724 5.072 4.350 -0.003 0.000 0.311 127 T C -0.360 174.378 174.700 0.063 0.000 1.183 127 T CA 0.575 62.727 62.100 0.087 0.000 1.020 127 T CB 1.038 69.946 68.868 0.067 0.000 1.165 127 T HN 1.608 nan 8.240 nan 0.000 0.482 128 G N 1.279 110.109 108.800 0.050 0.000 2.462 128 G HA2 0.006 3.964 3.960 -0.003 0.000 0.685 128 G HA3 0.006 3.964 3.960 -0.003 0.000 0.685 128 G C 0.854 175.766 174.900 0.019 0.000 1.295 128 G CA 0.443 45.564 45.100 0.036 0.000 0.941 128 G HN 1.039 nan 8.290 nan 0.000 0.554 129 S N -0.979 114.733 115.700 0.020 0.000 2.387 129 S HA 0.001 4.469 4.470 -0.003 0.000 0.230 129 S C 2.244 176.834 174.600 -0.018 0.000 1.035 129 S CA 2.605 60.810 58.200 0.008 0.000 1.014 129 S CB -0.566 62.654 63.200 0.033 0.000 0.836 129 S HN 2.115 nan 8.310 nan 0.000 0.466 130 G N -0.363 108.453 108.800 0.025 0.000 3.284 130 G HA2 0.240 4.199 3.960 -0.003 0.000 0.236 130 G HA3 0.240 4.199 3.960 -0.003 0.000 0.236 130 G C 1.207 176.089 174.900 -0.030 0.000 1.158 130 G CA 0.412 45.534 45.100 0.036 0.000 0.774 130 G HN 0.476 nan 8.290 nan 0.000 0.545 131 S N 1.782 117.474 115.700 -0.013 0.000 2.381 131 S HA -0.152 4.317 4.470 -0.003 0.000 0.230 131 S C 0.200 174.884 174.600 0.140 0.000 1.052 131 S CA 1.871 60.129 58.200 0.098 0.000 1.068 131 S CB -0.563 62.716 63.200 0.131 0.000 0.918 131 S HN 0.339 nan 8.310 nan 0.000 0.448 132 P HA -0.096 nan 4.420 nan 0.000 0.214 132 P C 1.075 178.406 177.300 0.052 0.000 1.163 132 P CA 1.068 64.101 63.100 -0.111 0.000 0.889 132 P CB -0.144 31.306 31.700 -0.415 0.000 0.790 133 F N -0.436 119.578 119.950 0.107 0.000 2.065 133 F HA -0.176 4.350 4.527 -0.003 0.000 0.298 133 F C 2.465 178.314 175.800 0.081 0.000 1.112 133 F CA 1.157 59.204 58.000 0.079 0.000 1.212 133 F CB -1.946 37.086 39.000 0.054 0.000 0.975 133 F HN -0.175 nan 8.300 nan 0.000 0.476 134 V N -0.837 119.226 119.914 0.250 0.000 2.427 134 V HA -0.297 3.822 4.120 -0.003 0.000 0.248 134 V C 2.138 178.283 176.094 0.085 0.000 1.051 134 V CA 1.619 63.989 62.300 0.116 0.000 1.048 134 V CB -0.883 30.960 31.823 0.034 0.000 0.666 134 V HN 0.332 nan 8.190 nan 0.000 0.456 135 Y N 1.942 122.305 120.300 0.105 0.000 2.315 135 Y HA 0.005 4.554 4.550 -0.002 0.000 0.288 135 Y C 2.522 178.498 175.900 0.126 0.000 1.154 135 Y CA 1.750 59.923 58.100 0.122 0.000 1.229 135 Y CB -0.895 37.601 38.460 0.059 0.000 0.980 135 Y HN 0.392 nan 8.280 nan 0.000 0.540 136 G N -0.366 108.584 108.800 0.249 0.000 2.524 136 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.215 136 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.215 136 G C 1.860 176.842 174.900 0.137 0.000 1.239 136 G CA 1.753 46.967 45.100 0.190 0.000 0.798 136 G HN 0.381 nan 8.290 nan 0.000 0.557 137 V N -0.412 119.566 119.914 0.107 0.000 2.407 137 V HA -0.078 4.040 4.120 -0.003 0.000 0.248 137 V C 2.626 178.741 176.094 0.035 0.000 1.055 137 V CA 1.854 64.190 62.300 0.060 0.000 1.049 137 V CB -0.463 31.384 31.823 0.041 0.000 0.662 137 V HN 0.155 nan 8.190 nan 0.000 0.455 138 L N 0.770 122.003 121.223 0.018 0.000 1.994 138 L HA -0.065 4.274 4.340 -0.003 0.000 0.208 138 L C 2.684 179.559 176.870 0.009 0.000 1.071 138 L CA 2.465 57.258 54.840 -0.079 0.000 0.745 138 L CB -1.230 40.715 42.059 -0.191 0.000 0.892 138 L HN 0.566 nan 8.230 nan 0.000 0.431 139 E N -1.471 118.822 120.200 0.156 0.000 2.267 139 E HA -0.198 4.150 4.350 -0.003 0.000 0.197 139 E C 2.348 179.027 176.600 0.132 0.000 0.998 139 E CA 1.270 57.802 56.400 0.221 0.000 0.830 139 E CB -0.113 29.733 29.700 0.243 0.000 0.751 139 E HN 0.408 nan 8.360 nan 0.000 0.491 140 S N -1.081 114.671 115.700 0.088 0.000 2.421 140 S HA 0.002 4.470 4.470 -0.003 0.000 0.224 140 S C 1.352 175.968 174.600 0.026 0.000 1.035 140 S CA 0.695 58.928 58.200 0.056 0.000 0.953 140 S CB 0.071 63.300 63.200 0.048 0.000 0.810 140 S HN 0.323 nan 8.310 nan 0.000 0.497 141 Q N -0.565 119.243 119.800 0.012 0.000 2.118 141 Q HA 0.291 4.630 4.340 -0.003 0.000 0.219 141 Q C -1.064 174.902 176.000 -0.058 0.000 0.794 141 Q CA -0.366 55.423 55.803 -0.023 0.000 1.035 141 Q CB 0.832 29.556 28.738 -0.023 0.000 1.177 141 Q HN 0.636 nan 8.270 nan 0.000 0.478 142 Y N 1.202 121.407 120.300 -0.158 0.000 2.335 142 Y HA 0.445 4.994 4.550 -0.002 0.000 0.331 142 Y C -0.538 175.278 175.900 -0.140 0.000 1.094 142 Y CA -0.217 57.746 58.100 -0.229 0.000 1.253 142 Y CB 1.224 39.382 38.460 -0.505 0.000 1.203 142 Y HN -0.137 nan 8.280 nan 0.000 0.508 143 S N 4.082 119.053 115.700 -1.215 0.000 2.619 143 S HA 0.282 4.750 4.470 -0.003 0.000 0.280 143 S C 0.008 174.050 174.600 -0.929 0.000 1.150 143 S CA -0.788 56.901 58.200 -0.852 0.000 0.978 143 S CB 0.808 63.777 63.200 -0.385 0.000 1.041 143 S HN 0.762 nan 8.310 nan 0.000 0.485 144 E N 3.487 123.318 120.200 -0.616 0.000 2.401 144 E HA -0.056 4.292 4.350 -0.003 0.000 0.199 144 E C 0.716 177.225 176.600 -0.152 0.000 1.023 144 E CA 1.004 57.264 56.400 -0.233 0.000 0.859 144 E CB -0.204 29.492 29.700 -0.008 0.000 0.780 144 E HN 0.625 nan 8.360 nan 0.000 0.523 145 K N 0.235 120.528 120.400 -0.178 0.000 2.504 145 K HA 0.193 4.512 4.320 -0.003 0.000 0.199 145 K C 0.128 176.662 176.600 -0.110 0.000 1.028 145 K CA -0.064 56.155 56.287 -0.113 0.000 1.164 145 K CB -0.059 32.383 32.500 -0.097 0.000 0.877 145 K HN 0.199 nan 8.250 nan 0.000 0.508 146 M N 1.072 120.590 119.600 -0.136 0.000 2.247 146 M HA 0.045 4.523 4.480 -0.003 0.000 0.326 146 M C 0.777 177.040 176.300 -0.061 0.000 1.134 146 M CA -0.170 55.068 55.300 -0.104 0.000 1.136 146 M CB 0.929 33.454 32.600 -0.124 0.000 1.454 146 M HN 0.042 nan 8.290 nan 0.000 0.467 147 T N -1.581 112.943 114.554 -0.050 0.000 2.922 147 T HA 0.218 4.566 4.350 -0.003 0.000 0.285 147 T C 0.854 175.536 174.700 -0.029 0.000 1.005 147 T CA -0.996 61.083 62.100 -0.036 0.000 1.061 147 T CB 1.336 70.184 68.868 -0.033 0.000 1.007 147 T HN 0.546 nan 8.240 nan 0.000 0.502 148 V N 1.173 121.073 119.914 -0.023 0.000 2.453 148 V HA -0.172 3.947 4.120 -0.003 0.000 0.252 148 V C 2.115 178.194 176.094 -0.024 0.000 1.068 148 V CA 2.517 64.804 62.300 -0.021 0.000 1.070 148 V CB -0.821 30.988 31.823 -0.022 0.000 0.664 148 V HN 1.052 nan 8.190 nan 0.000 0.461 149 D N -0.798 119.587 120.400 -0.025 0.000 2.162 149 D HA -0.132 4.506 4.640 -0.003 0.000 0.203 149 D C 2.105 178.389 176.300 -0.027 0.000 0.967 149 D CA 1.378 55.362 54.000 -0.026 0.000 0.840 149 D CB 0.107 40.892 40.800 -0.024 0.000 0.972 149 D HN 0.678 nan 8.370 nan 0.000 0.482 150 E N 0.164 120.345 120.200 -0.031 0.000 2.077 150 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 150 E C 2.083 178.664 176.600 -0.030 0.000 0.989 150 E CA 0.835 57.214 56.400 -0.035 0.000 0.800 150 E CB -0.190 29.483 29.700 -0.046 0.000 0.746 150 E HN 0.241 nan 8.360 nan 0.000 0.452 151 G N 1.470 110.256 108.800 -0.024 0.000 2.545 151 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.217 151 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.217 151 G C 1.717 176.607 174.900 -0.018 0.000 1.218 151 G CA 1.032 46.125 45.100 -0.011 0.000 0.787 151 G HN 0.275 nan 8.290 nan 0.000 0.571 152 V N 1.135 121.035 119.914 -0.023 0.000 2.428 152 V HA -0.271 3.847 4.120 -0.003 0.000 0.255 152 V C 2.407 178.486 176.094 -0.026 0.000 1.080 152 V CA 3.203 65.487 62.300 -0.028 0.000 1.083 152 V CB -0.600 31.204 31.823 -0.032 0.000 0.665 152 V HN 0.452 nan 8.190 nan 0.000 0.461 153 D N -0.544 119.841 120.400 -0.025 0.000 2.077 153 D HA -0.138 4.501 4.640 -0.003 0.000 0.196 153 D C 1.902 178.188 176.300 -0.023 0.000 0.986 153 D CA 1.576 55.562 54.000 -0.023 0.000 0.829 153 D CB -0.416 40.369 40.800 -0.024 0.000 0.983 153 D HN 0.434 nan 8.370 nan 0.000 0.453 154 L N 0.657 121.865 121.223 -0.024 0.000 2.010 154 L HA -0.234 4.104 4.340 -0.003 0.000 0.219 154 L C 2.105 178.959 176.870 -0.026 0.000 1.077 154 L CA 1.663 56.489 54.840 -0.024 0.000 0.773 154 L CB -0.741 41.307 42.059 -0.019 0.000 0.892 154 L HN -0.008 nan 8.230 nan 0.000 0.436 155 V N -0.024 119.873 119.914 -0.028 0.000 2.233 155 V HA -0.358 3.760 4.120 -0.003 0.000 0.247 155 V C 2.547 178.628 176.094 -0.022 0.000 1.050 155 V CA 2.383 64.665 62.300 -0.031 0.000 1.010 155 V CB -0.535 31.269 31.823 -0.032 0.000 0.637 155 V HN 0.503 nan 8.190 nan 0.000 0.444 156 I N -0.579 119.978 120.570 -0.021 0.000 2.151 156 I HA -0.341 3.827 4.170 -0.003 0.000 0.243 156 I C 2.767 178.877 176.117 -0.012 0.000 1.080 156 I CA 1.866 63.156 61.300 -0.016 0.000 1.339 156 I CB -0.512 37.478 38.000 -0.018 0.000 1.039 156 I HN 0.290 nan 8.210 nan 0.000 0.409 157 R N 0.763 121.255 120.500 -0.013 0.000 2.088 157 R HA -0.174 4.164 4.340 -0.003 0.000 0.232 157 R C 2.530 178.828 176.300 -0.003 0.000 1.136 157 R CA 1.664 57.758 56.100 -0.010 0.000 0.926 157 R CB -0.733 29.559 30.300 -0.012 0.000 0.837 157 R HN 0.381 nan 8.270 nan 0.000 0.429 158 A N 1.606 124.424 122.820 -0.004 0.000 1.881 158 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 158 A C 2.246 179.845 177.584 0.025 0.000 1.215 158 A CA 1.881 53.923 52.037 0.010 0.000 0.648 158 A CB -0.877 18.117 19.000 -0.011 0.000 0.832 158 A HN 0.275 nan 8.150 nan 0.000 0.455 159 I N -0.318 120.260 120.570 0.014 0.000 2.208 159 I HA -0.254 3.915 4.170 -0.003 0.000 0.245 159 I C 2.649 178.781 176.117 0.025 0.000 1.097 159 I CA 1.618 62.933 61.300 0.024 0.000 1.363 159 I CB -0.390 37.616 38.000 0.010 0.000 1.051 159 I HN 0.270 nan 8.210 nan 0.000 0.413 160 S N 0.602 116.307 115.700 0.009 0.000 2.399 160 S HA -0.150 4.318 4.470 -0.003 0.000 0.231 160 S C 2.198 176.794 174.600 -0.007 0.000 1.022 160 S CA 1.252 59.452 58.200 0.000 0.000 0.983 160 S CB -0.262 62.934 63.200 -0.007 0.000 0.803 160 S HN 0.557 nan 8.310 nan 0.000 0.480 161 A N 1.792 124.611 122.820 -0.002 0.000 1.841 161 A HA 0.130 4.449 4.320 -0.003 0.000 0.214 161 A C 2.410 179.969 177.584 -0.042 0.000 1.195 161 A CA 1.664 53.684 52.037 -0.028 0.000 0.611 161 A CB -1.315 17.683 19.000 -0.003 0.000 0.835 161 A HN 0.513 nan 8.150 nan 0.000 0.443 162 A N -0.056 122.805 122.820 0.069 0.000 1.948 162 A HA -0.241 4.078 4.320 -0.003 0.000 0.220 162 A C 2.064 179.712 177.584 0.107 0.000 1.177 162 A CA 2.083 54.240 52.037 0.200 0.000 0.636 162 A CB -0.542 18.619 19.000 0.268 0.000 0.815 162 A HN 0.587 nan 8.150 nan 0.000 0.449 163 K N -0.809 119.621 120.400 0.050 0.000 2.152 163 K HA -0.154 4.164 4.320 -0.003 0.000 0.206 163 K C 2.271 178.865 176.600 -0.011 0.000 1.048 163 K CA 1.335 57.640 56.287 0.030 0.000 0.933 163 K CB -0.104 32.406 32.500 0.016 0.000 0.721 163 K HN 0.474 nan 8.250 nan 0.000 0.447 164 Q N 0.260 120.022 119.800 -0.063 0.000 2.049 164 Q HA -0.066 4.272 4.340 -0.003 0.000 0.198 164 Q C 1.747 177.651 176.000 -0.159 0.000 0.971 164 Q CA 1.329 57.070 55.803 -0.102 0.000 0.833 164 Q CB 0.071 28.736 28.738 -0.121 0.000 0.896 164 Q HN 0.056 nan 8.270 nan 0.000 0.434 165 R N 0.762 121.065 120.500 -0.327 0.000 2.317 165 R HA 0.081 4.420 4.340 -0.003 0.000 0.208 165 R C -0.527 175.734 176.300 -0.065 0.000 0.914 165 R CA 0.126 55.952 56.100 -0.456 0.000 1.060 165 R CB 0.144 29.652 30.300 -1.320 0.000 1.015 165 R HN 0.065 nan 8.270 nan 0.000 0.498 166 D N -0.987 119.471 120.400 0.097 0.000 2.421 166 D HA 0.064 4.702 4.640 -0.003 0.000 0.254 166 D C 0.620 176.991 176.300 0.119 0.000 1.238 166 D CA -0.173 53.967 54.000 0.233 0.000 0.919 166 D CB 1.146 42.167 40.800 0.368 0.000 1.152 166 D HN -0.026 nan 8.370 nan 0.000 0.552 167 S N 2.373 118.129 115.700 0.092 0.000 2.440 167 S HA -0.180 4.288 4.470 -0.003 0.000 0.238 167 S C 1.880 176.517 174.600 0.062 0.000 1.010 167 S CA 0.852 59.090 58.200 0.064 0.000 0.972 167 S CB -0.150 63.084 63.200 0.057 0.000 0.774 167 S HN 0.427 nan 8.310 nan 0.000 0.501 168 A N 0.738 123.601 122.820 0.071 0.000 2.119 168 A HA 0.363 4.681 4.320 -0.003 0.000 0.216 168 A C 1.250 178.867 177.584 0.054 0.000 1.152 168 A CA 0.333 52.404 52.037 0.058 0.000 0.708 168 A CB -0.221 18.813 19.000 0.057 0.000 0.805 168 A HN 0.470 nan 8.150 nan 0.000 0.460 169 S N -1.425 114.315 115.700 0.065 0.000 2.593 169 S HA 0.720 5.188 4.470 -0.003 0.000 0.297 169 S C 0.171 174.797 174.600 0.044 0.000 1.112 169 S CA 0.018 58.252 58.200 0.057 0.000 1.043 169 S CB 1.720 64.967 63.200 0.077 0.000 1.054 169 S HN 1.042 nan 8.310 nan 0.000 0.516 170 G N -0.312 108.508 108.800 0.032 0.000 2.320 170 G HA2 0.595 4.553 3.960 -0.003 0.000 0.296 170 G HA3 0.595 4.553 3.960 -0.003 0.000 0.296 170 G C -0.290 174.620 174.900 0.017 0.000 1.306 170 G CA 0.368 45.483 45.100 0.024 0.000 0.836 170 G HN 1.468 nan 8.290 nan 0.000 0.517 171 G N -1.194 107.615 108.800 0.014 0.000 2.725 171 G HA2 0.293 4.251 3.960 -0.003 0.000 0.220 171 G HA3 0.293 4.251 3.960 -0.003 0.000 0.220 171 G C 0.251 175.153 174.900 0.004 0.000 1.357 171 G CA 0.628 45.733 45.100 0.010 0.000 0.866 171 G HN 2.247 nan 8.290 nan 0.000 0.548 172 M N 0.779 120.379 119.600 0.001 0.000 2.252 172 M HA 0.485 4.964 4.480 -0.003 0.000 0.348 172 M C 0.595 176.889 176.300 -0.010 0.000 1.334 172 M CA -0.502 54.795 55.300 -0.005 0.000 1.071 172 M CB 0.422 33.018 32.600 -0.007 0.000 1.763 172 M HN 0.992 nan 8.290 nan 0.000 0.452 173 I N 5.684 126.247 120.570 -0.011 0.000 2.396 173 I HA 0.431 4.600 4.170 -0.003 0.000 0.292 173 I C -1.400 174.704 176.117 -0.022 0.000 0.999 173 I CA -0.263 61.028 61.300 -0.015 0.000 1.310 173 I CB 0.792 38.785 38.000 -0.010 0.000 1.404 173 I HN 0.936 nan 8.210 nan 0.000 0.496 174 D N 6.634 127.016 120.400 -0.030 0.000 2.671 174 D HA 0.520 5.159 4.640 -0.003 0.000 0.232 174 D C -0.914 175.360 176.300 -0.043 0.000 1.114 174 D CA -0.566 53.412 54.000 -0.037 0.000 0.858 174 D CB 2.327 43.104 40.800 -0.040 0.000 1.544 174 D HN 0.342 nan 8.370 nan 0.000 0.471 175 V N -0.451 119.433 119.914 -0.050 0.000 2.914 175 V HA 0.937 5.055 4.120 -0.003 0.000 0.314 175 V C -1.480 174.554 176.094 -0.099 0.000 1.084 175 V CA -0.608 61.655 62.300 -0.062 0.000 0.963 175 V CB 1.489 33.280 31.823 -0.053 0.000 1.025 175 V HN 1.162 nan 8.190 nan 0.000 0.432 176 A N 4.297 127.034 122.820 -0.139 0.000 2.398 176 A HA 0.823 5.142 4.320 -0.003 0.000 0.301 176 A C -1.180 176.253 177.584 -0.253 0.000 1.041 176 A CA -0.277 51.587 52.037 -0.288 0.000 0.711 176 A CB 1.832 20.547 19.000 -0.475 0.000 1.240 176 A HN 1.852 nan 8.150 nan 0.000 0.420 177 V N 4.722 124.483 119.914 -0.256 0.000 2.495 177 V HA 0.782 4.900 4.120 -0.003 0.000 0.298 177 V C -0.709 175.285 176.094 -0.167 0.000 1.031 177 V CA -0.718 61.490 62.300 -0.154 0.000 0.871 177 V CB 1.335 33.103 31.823 -0.092 0.000 0.988 177 V HN 1.011 nan 8.190 nan 0.000 0.432 178 I N 5.715 126.244 120.570 -0.069 0.000 2.418 178 I HA 0.719 4.887 4.170 -0.003 0.000 0.287 178 I C -0.794 175.351 176.117 0.047 0.000 1.008 178 I CA 0.076 61.393 61.300 0.027 0.000 1.104 178 I CB 1.846 39.941 38.000 0.159 0.000 1.264 178 I HN 0.754 nan 8.210 nan 0.000 0.438 179 T N 4.400 118.987 114.554 0.055 0.000 2.916 179 T HA 0.389 4.737 4.350 -0.003 0.000 0.292 179 T C 0.733 175.425 174.700 -0.014 0.000 1.055 179 T CA -0.539 61.566 62.100 0.009 0.000 1.009 179 T CB 2.096 70.963 68.868 -0.002 0.000 1.118 179 T HN 0.801 nan 8.240 nan 0.000 0.497 180 R N 1.731 122.161 120.500 -0.117 0.000 2.120 180 R HA 0.044 4.382 4.340 -0.003 0.000 0.234 180 R C 2.034 178.281 176.300 -0.089 0.000 1.123 180 R CA 1.965 57.910 56.100 -0.258 0.000 0.975 180 R CB -0.500 29.656 30.300 -0.241 0.000 0.866 180 R HN 0.595 nan 8.270 nan 0.000 0.446 181 K N 0.567 120.954 120.400 -0.021 0.000 1.978 181 K HA -0.114 4.205 4.320 -0.003 0.000 0.214 181 K C 0.996 177.641 176.600 0.075 0.000 1.049 181 K CA 2.402 58.702 56.287 0.022 0.000 0.939 181 K CB -0.251 32.255 32.500 0.009 0.000 0.721 181 K HN 0.222 nan 8.250 nan 0.000 0.441 182 D N -0.698 119.751 120.400 0.082 0.000 2.367 182 D HA 0.158 4.797 4.640 -0.003 0.000 0.207 182 D C 0.894 177.292 176.300 0.164 0.000 1.034 182 D CA 0.867 54.926 54.000 0.098 0.000 0.861 182 D CB 0.564 41.396 40.800 0.054 0.000 0.943 182 D HN 0.456 nan 8.370 nan 0.000 0.515 183 G N 1.224 110.180 108.800 0.260 0.000 2.615 183 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.218 183 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.218 183 G C -0.723 174.342 174.900 0.275 0.000 1.339 183 G CA -0.524 44.816 45.100 0.400 0.000 0.884 183 G HN 0.256 nan 8.290 nan 0.000 0.559 184 Y N 0.417 120.798 120.300 0.134 0.000 2.480 184 Y HA 0.496 5.044 4.550 -0.003 0.000 0.341 184 Y C 0.541 176.471 175.900 0.051 0.000 1.031 184 Y CA 0.287 58.438 58.100 0.085 0.000 1.295 184 Y CB 0.850 39.345 38.460 0.058 0.000 1.162 184 Y HN 1.130 nan 8.280 nan 0.000 0.523 185 V N 7.768 127.512 119.914 -0.285 0.000 2.577 185 V HA 0.379 4.498 4.120 -0.003 0.000 0.303 185 V C -1.270 174.621 176.094 -0.339 0.000 1.042 185 V CA -0.601 61.585 62.300 -0.190 0.000 0.872 185 V CB 1.757 33.539 31.823 -0.068 0.000 0.998 185 V HN 0.853 nan 8.190 nan 0.000 0.423 186 Q N 4.567 124.243 119.800 -0.206 0.000 2.290 186 Q HA 0.537 4.876 4.340 -0.003 0.000 0.259 186 Q C -1.119 174.831 176.000 -0.083 0.000 0.941 186 Q CA -0.822 54.883 55.803 -0.165 0.000 0.912 186 Q CB 1.617 30.333 28.738 -0.037 0.000 1.244 186 Q HN 0.789 nan 8.270 nan 0.000 0.441 187 L N 6.019 127.191 121.223 -0.084 0.000 2.461 187 L HA 0.237 4.575 4.340 -0.003 0.000 0.272 187 L C -2.034 174.816 176.870 -0.033 0.000 1.197 187 L CA -1.115 53.694 54.840 -0.052 0.000 0.836 187 L CB -0.045 41.983 42.059 -0.051 0.000 1.105 187 L HN 0.611 nan 8.230 nan 0.000 0.477 188 P HA 0.022 nan 4.420 nan 0.000 0.267 188 P C 0.881 178.173 177.300 -0.014 0.000 1.209 188 P CA 0.025 63.116 63.100 -0.014 0.000 0.763 188 P CB 0.658 32.351 31.700 -0.011 0.000 0.816 189 T N 2.697 117.244 114.554 -0.011 0.000 2.624 189 T HA -0.296 4.052 4.350 -0.003 0.000 0.266 189 T C 1.264 175.957 174.700 -0.010 0.000 1.050 189 T CA 2.607 64.700 62.100 -0.011 0.000 1.163 189 T CB -0.891 67.972 68.868 -0.007 0.000 0.861 189 T HN 0.632 nan 8.240 nan 0.000 0.443 190 D N 0.069 120.464 120.400 -0.008 0.000 2.104 190 D HA -0.181 4.457 4.640 -0.003 0.000 0.194 190 D C 2.280 178.574 176.300 -0.010 0.000 0.994 190 D CA 1.510 55.505 54.000 -0.008 0.000 0.830 190 D CB -0.827 39.970 40.800 -0.006 0.000 0.959 190 D HN 0.576 nan 8.370 nan 0.000 0.452 191 Q N -0.048 119.745 119.800 -0.012 0.000 2.135 191 Q HA -0.175 4.164 4.340 -0.003 0.000 0.204 191 Q C 2.187 178.177 176.000 -0.016 0.000 0.981 191 Q CA 1.328 57.123 55.803 -0.014 0.000 0.856 191 Q CB -0.116 28.612 28.738 -0.016 0.000 0.902 191 Q HN 0.484 nan 8.270 nan 0.000 0.425 192 I N 0.868 121.427 120.570 -0.017 0.000 2.133 192 I HA -0.293 3.875 4.170 -0.003 0.000 0.238 192 I C 2.422 178.530 176.117 -0.015 0.000 1.074 192 I CA 1.664 62.953 61.300 -0.019 0.000 1.342 192 I CB -0.459 37.529 38.000 -0.021 0.000 1.053 192 I HN 0.364 nan 8.210 nan 0.000 0.404 193 E N 0.476 120.669 120.200 -0.012 0.000 2.160 193 E HA -0.258 4.091 4.350 -0.003 0.000 0.195 193 E C 2.100 178.694 176.600 -0.010 0.000 0.991 193 E CA 1.617 58.011 56.400 -0.010 0.000 0.810 193 E CB -0.399 29.297 29.700 -0.008 0.000 0.742 193 E HN 0.384 nan 8.360 nan 0.000 0.466 194 S N 1.168 116.862 115.700 -0.010 0.000 2.354 194 S HA -0.201 4.267 4.470 -0.003 0.000 0.219 194 S C 2.145 176.738 174.600 -0.011 0.000 1.035 194 S CA 1.378 59.572 58.200 -0.010 0.000 1.037 194 S CB -0.249 62.944 63.200 -0.010 0.000 0.956 194 S HN 0.299 nan 8.310 nan 0.000 0.428 195 R N 0.209 120.701 120.500 -0.013 0.000 2.133 195 R HA -0.100 4.238 4.340 -0.003 0.000 0.247 195 R C 2.323 178.615 176.300 -0.014 0.000 1.151 195 R CA 1.830 57.921 56.100 -0.014 0.000 0.971 195 R CB -0.709 29.581 30.300 -0.017 0.000 0.866 195 R HN 0.531 nan 8.270 nan 0.000 0.447 196 I N 0.121 120.684 120.570 -0.013 0.000 2.099 196 I HA -0.359 3.809 4.170 -0.003 0.000 0.239 196 I C 2.843 178.953 176.117 -0.011 0.000 1.066 196 I CA 1.462 62.755 61.300 -0.012 0.000 1.324 196 I CB -0.379 37.614 38.000 -0.010 0.000 1.037 196 I HN 0.204 nan 8.210 nan 0.000 0.401 197 R N 1.742 122.237 120.500 -0.010 0.000 2.097 197 R HA -0.279 4.059 4.340 -0.003 0.000 0.236 197 R C 2.416 178.710 176.300 -0.010 0.000 1.135 197 R CA 2.377 58.471 56.100 -0.009 0.000 0.934 197 R CB -0.410 29.886 30.300 -0.008 0.000 0.846 197 R HN 0.261 nan 8.270 nan 0.000 0.431 198 K N 0.643 121.037 120.400 -0.010 0.000 2.089 198 K HA -0.179 4.140 4.320 -0.003 0.000 0.210 198 K C 1.983 178.576 176.600 -0.012 0.000 1.048 198 K CA 1.909 58.190 56.287 -0.011 0.000 0.926 198 K CB -0.250 32.243 32.500 -0.012 0.000 0.714 198 K HN 0.352 nan 8.250 nan 0.000 0.448 199 L N -0.099 121.117 121.223 -0.012 0.000 2.552 199 L HA 0.046 4.384 4.340 -0.003 0.000 0.227 199 L C 1.234 178.097 176.870 -0.012 0.000 1.146 199 L CA 0.669 55.501 54.840 -0.013 0.000 0.858 199 L CB -0.135 41.915 42.059 -0.014 0.000 0.969 199 L HN 0.689 nan 8.230 nan 0.000 0.451 200 G N -0.341 108.452 108.800 -0.012 0.000 2.136 200 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.242 200 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.242 200 G C -0.034 174.859 174.900 -0.012 0.000 0.989 200 G CA -0.158 44.936 45.100 -0.011 0.000 0.682 200 G HN 0.092 nan 8.290 nan 0.000 0.522 201 L N -0.354 120.861 121.223 -0.012 0.000 2.472 201 L HA 0.862 5.200 4.340 -0.003 0.000 0.256 201 L C 0.883 177.746 176.870 -0.011 0.000 1.111 201 L CA -1.047 53.785 54.840 -0.013 0.000 0.800 201 L CB 1.060 43.112 42.059 -0.013 0.000 1.286 201 L HN 0.305 nan 8.230 nan 0.000 0.479 202 I N 0.105 120.669 120.570 -0.011 0.000 2.865 202 I HA 0.575 4.743 4.170 -0.003 0.000 0.302 202 I C -1.171 174.942 176.117 -0.007 0.000 1.140 202 I CA -0.716 60.578 61.300 -0.009 0.000 1.021 202 I CB 1.672 39.666 38.000 -0.011 0.000 1.233 202 I HN 0.525 nan 8.210 nan 0.000 0.427 203 L N 0.000 121.220 121.223 -0.005 0.000 2.949 203 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 203 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 203 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502