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 1pma_1_1 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 0.000 174.721 174.700 0.035 0.000 1.109 1 T CA 0.000 62.120 62.100 0.034 0.000 1.349 1 T CB 0.000 68.885 68.868 0.028 0.000 0.612 2 T N 8.004 122.575 114.554 0.029 0.000 2.952 2 T HA 0.726 nan 4.350 nan 0.000 0.305 2 T C -2.431 172.274 174.700 0.008 0.000 1.064 2 T CA -1.399 60.717 62.100 0.027 0.000 1.008 2 T CB 2.527 71.422 68.868 0.045 0.000 1.078 2 T HN 0.345 8.931 8.240 0.022 -0.333 0.459 3 T N 2.926 117.482 114.554 0.003 0.000 2.901 3 T HA 1.029 nan 4.350 nan 0.000 0.293 3 T C -2.743 171.942 174.700 -0.025 0.000 1.084 3 T CA -2.648 59.446 62.100 -0.011 0.000 1.008 3 T CB 3.649 72.515 68.868 -0.003 0.000 1.170 3 T HN 0.696 8.942 8.240 0.011 0.000 0.509 4 V N 0.245 120.137 119.914 -0.037 0.000 2.924 4 V HA 0.788 nan 4.120 nan 0.000 0.300 4 V C -2.547 173.520 176.094 -0.046 0.000 1.227 4 V CA -1.366 60.897 62.300 -0.061 0.000 0.954 4 V CB 4.040 35.807 31.823 -0.093 0.000 1.055 4 V HN 0.849 9.020 8.190 -0.032 0.000 0.429 5 G N 6.463 115.239 108.800 -0.040 0.000 2.566 5 G HA2 0.996 nan 3.960 nan 0.000 0.311 5 G HA3 0.996 nan 3.960 nan 0.000 0.311 5 G C -3.467 171.411 174.900 -0.036 0.000 1.322 5 G CA -1.526 43.561 45.100 -0.022 0.000 0.969 5 G HN 0.244 8.504 8.290 -0.049 0.000 0.490 6 I N 2.383 122.925 120.570 -0.046 0.000 2.647 6 I HA 0.866 nan 4.170 nan 0.000 0.295 6 I C -2.308 173.787 176.117 -0.038 0.000 1.078 6 I CA -2.230 59.023 61.300 -0.079 0.000 1.048 6 I CB 3.934 41.843 38.000 -0.153 0.000 1.239 6 I HN 0.959 9.148 8.210 -0.036 0.000 0.421 7 T N 8.545 123.083 114.554 -0.027 0.000 2.895 7 T HA 0.937 nan 4.350 nan 0.000 0.283 7 T C -1.645 173.121 174.700 0.110 0.000 1.014 7 T CA -0.606 61.507 62.100 0.022 0.000 1.037 7 T CB 1.088 69.962 68.868 0.009 0.000 1.006 7 T HN 0.623 8.826 8.240 -0.062 0.000 0.468 8 L N -0.140 121.129 121.223 0.077 0.000 2.643 8 L HA 0.625 nan 4.340 nan 0.000 0.257 8 L C -0.777 176.107 176.870 0.025 0.000 0.922 8 L CA -0.404 54.489 54.840 0.089 0.000 0.909 8 L CB 1.752 43.877 42.059 0.110 0.000 1.424 8 L HN 0.031 8.280 8.230 0.031 0.000 0.422 9 K N 5.980 126.386 120.400 0.011 0.000 3.169 9 K HA -0.504 nan 4.320 nan 0.000 0.200 9 K C -0.496 176.089 176.600 -0.025 0.000 0.740 9 K CA 2.268 58.549 56.287 -0.011 0.000 0.792 9 K CB -0.535 31.956 32.500 -0.015 0.000 0.704 9 K HN 0.766 9.029 8.250 0.021 0.000 0.814 10 D N -0.808 119.577 120.400 -0.025 0.000 2.772 10 D HA 0.215 nan 4.640 nan 0.000 0.272 10 D C -1.932 174.348 176.300 -0.033 0.000 1.314 10 D CA -0.302 53.677 54.000 -0.035 0.000 0.835 10 D CB -0.222 40.558 40.800 -0.034 0.000 1.080 10 D HN -0.017 8.341 8.370 -0.019 0.000 0.482 11 A N -2.423 120.382 122.820 -0.026 0.000 2.536 11 A HA 0.804 nan 4.320 nan 0.000 0.293 11 A C -3.202 174.376 177.584 -0.010 0.000 1.119 11 A CA -0.300 51.726 52.037 -0.018 0.000 0.654 11 A CB 3.315 22.305 19.000 -0.016 0.000 1.291 11 A HN 0.084 8.221 8.150 -0.022 0.000 0.439 12 V N -1.746 118.165 119.914 -0.004 0.000 2.851 12 V HA 0.864 nan 4.120 nan 0.000 0.307 12 V C -2.599 173.486 176.094 -0.014 0.000 1.129 12 V CA -1.392 60.909 62.300 0.001 0.000 0.932 12 V CB 3.597 35.434 31.823 0.024 0.000 1.024 12 V HN 0.097 8.284 8.190 -0.004 0.000 0.426 13 I N 7.808 128.364 120.570 -0.023 0.000 2.530 13 I HA 0.877 nan 4.170 nan 0.000 0.297 13 I C -1.539 174.554 176.117 -0.040 0.000 1.011 13 I CA -1.183 60.091 61.300 -0.044 0.000 1.107 13 I CB 3.325 41.299 38.000 -0.044 0.000 1.285 13 I HN 0.447 8.646 8.210 -0.017 0.000 0.436 14 M N 3.788 123.357 119.600 -0.051 0.000 2.446 14 M HA 0.884 nan 4.480 nan 0.000 0.294 14 M C -2.466 173.805 176.300 -0.049 0.000 1.158 14 M CA -0.922 54.358 55.300 -0.033 0.000 0.899 14 M CB 4.687 37.290 32.600 0.005 0.000 1.687 14 M HN 0.654 8.897 8.290 -0.078 0.000 0.455 15 A N 0.046 122.839 122.820 -0.044 0.000 2.612 15 A HA 0.933 nan 4.320 nan 0.000 0.293 15 A C -2.703 174.854 177.584 -0.045 0.000 1.075 15 A CA -0.431 51.576 52.037 -0.050 0.000 0.680 15 A CB 3.703 22.672 19.000 -0.051 0.000 1.279 15 A HN 0.882 9.008 8.150 -0.039 0.000 0.411 16 T N -4.586 109.939 114.554 -0.049 0.000 2.762 16 T HA 0.797 nan 4.350 nan 0.000 0.301 16 T C -1.664 173.014 174.700 -0.037 0.000 1.299 16 T CA -1.321 60.754 62.100 -0.042 0.000 1.005 16 T CB 3.265 72.097 68.868 -0.059 0.000 1.377 16 T HN 0.372 8.580 8.240 -0.054 0.000 0.504 17 E N 1.015 121.201 120.200 -0.023 0.000 3.029 17 E HA 0.804 nan 4.350 nan 0.000 0.249 17 E C -0.346 176.241 176.600 -0.022 0.000 1.089 17 E CA -1.836 54.554 56.400 -0.016 0.000 1.089 17 E CB 2.060 31.760 29.700 0.001 0.000 1.428 17 E HN -0.235 8.115 8.360 -0.017 0.000 0.555 18 R N -5.642 114.852 120.500 -0.011 0.000 2.522 18 R HA 0.239 nan 4.340 nan 0.000 0.373 18 R C -0.796 175.508 176.300 0.007 0.000 1.062 18 R CA -0.810 55.282 56.100 -0.012 0.000 1.167 18 R CB 0.871 31.156 30.300 -0.026 0.000 1.378 18 R HN 0.178 8.446 8.270 -0.003 0.000 0.662 19 R N 2.409 122.917 120.500 0.014 0.000 2.221 19 R HA 0.548 nan 4.340 nan 0.000 0.327 19 R C -1.871 174.444 176.300 0.025 0.000 1.033 19 R CA -0.271 55.843 56.100 0.022 0.000 0.887 19 R CB 1.859 32.172 30.300 0.022 0.000 1.057 19 R HN 0.135 8.765 8.270 0.012 -0.352 0.455 20 V N 7.526 127.462 119.914 0.036 0.000 2.370 20 V HA 0.592 nan 4.120 nan 0.000 0.283 20 V C -2.884 173.210 176.094 -0.000 0.000 1.023 20 V CA -1.888 60.434 62.300 0.037 0.000 0.857 20 V CB 2.526 34.387 31.823 0.064 0.000 0.985 20 V HN 0.742 8.962 8.190 0.050 0.000 0.443 21 T N 8.228 122.771 114.554 -0.018 0.000 2.888 21 T HA 0.687 nan 4.350 nan 0.000 0.288 21 T C -1.641 173.023 174.700 -0.061 0.000 1.063 21 T CA -1.897 60.164 62.100 -0.065 0.000 1.010 21 T CB 1.901 70.761 68.868 -0.013 0.000 1.214 21 T HN 0.244 8.485 8.240 0.002 0.000 0.533 22 M N 4.781 124.331 119.600 -0.082 0.000 1.960 22 M HA 0.338 nan 4.480 nan 0.000 0.271 22 M C -0.891 175.442 176.300 0.055 0.000 0.862 22 M CA -0.005 55.280 55.300 -0.024 0.000 0.854 22 M CB -0.178 32.382 32.600 -0.067 0.000 1.575 22 M HN 0.392 8.498 8.290 -0.117 0.113 0.375 23 E N 3.012 123.243 120.200 0.051 0.000 2.967 23 E HA -0.535 nan 4.350 nan 0.000 0.371 23 E C -0.016 176.631 176.600 0.078 0.000 1.444 23 E CA 2.429 58.868 56.400 0.066 0.000 1.223 23 E CB -1.657 28.090 29.700 0.078 0.000 1.674 23 E HN 0.799 9.179 8.360 0.034 0.000 0.528 24 N N 1.156 119.919 118.700 0.104 0.000 2.356 24 N HA -0.017 nan 4.740 nan 0.000 0.178 24 N C -0.024 175.592 175.510 0.176 0.000 1.075 24 N CA 0.577 53.690 53.050 0.105 0.000 0.889 24 N CB 0.650 39.184 38.487 0.078 0.000 0.999 24 N HN 0.154 8.603 8.380 0.114 0.000 0.464 25 F N 4.220 124.169 119.950 -0.001 0.000 2.541 25 F HA 0.040 nan 4.527 nan 0.000 0.347 25 F C -1.531 174.258 175.800 -0.019 0.000 1.242 25 F CA -2.836 55.156 58.000 -0.013 0.000 1.123 25 F CB -1.132 37.858 39.000 -0.017 0.000 1.354 25 F HN -0.637 7.787 8.300 0.274 0.041 0.621 26 I N 7.869 128.552 120.570 0.188 0.000 2.460 26 I HA -0.097 nan 4.170 nan 0.000 0.297 26 I C -1.418 174.571 176.117 -0.213 0.000 1.139 26 I CA 0.194 61.481 61.300 -0.021 0.000 1.340 26 I CB -0.450 37.574 38.000 0.040 0.000 1.444 26 I HN -0.066 8.319 8.210 0.292 0.000 0.557 27 M N 7.681 126.929 119.600 -0.587 0.000 2.388 27 M HA -0.083 nan 4.480 nan 0.000 0.265 27 M C -0.477 175.374 176.300 -0.749 0.000 1.088 27 M CA 1.282 56.047 55.300 -0.893 0.000 1.134 27 M CB 1.100 32.962 32.600 -1.231 0.000 1.384 27 M HN -0.123 7.874 8.290 -0.489 0.000 0.447 28 H N -1.772 117.210 119.070 -0.148 0.000 2.840 28 H HA 0.379 nan 4.556 nan 0.000 0.340 28 H C -1.042 174.260 175.328 -0.042 0.000 1.004 28 H CA -0.481 55.523 56.048 -0.074 0.000 1.288 28 H CB 2.128 31.852 29.762 -0.065 0.000 1.607 28 H HN 0.095 8.277 8.280 -0.162 0.000 0.522 29 K N 3.315 123.761 120.400 0.076 0.000 2.365 29 K HA -0.076 nan 4.320 nan 0.000 0.197 29 K C -0.698 175.929 176.600 0.045 0.000 1.042 29 K CA 2.110 58.425 56.287 0.047 0.000 0.987 29 K CB 0.618 33.138 32.500 0.034 0.000 0.779 29 K HN 0.451 8.746 8.250 0.076 0.000 0.484 30 N N -2.663 116.072 118.700 0.057 0.000 2.841 30 N HA 0.204 nan 4.740 nan 0.000 0.257 30 N C -0.733 174.787 175.510 0.017 0.000 1.396 30 N CA -0.335 52.733 53.050 0.030 0.000 0.823 30 N CB 0.600 39.102 38.487 0.024 0.000 1.162 30 N HN -0.665 7.767 8.380 0.087 0.000 0.503 31 G N 0.732 109.540 108.800 0.012 0.000 2.502 31 G HA2 0.137 nan 3.960 nan 0.000 0.305 31 G HA3 0.137 nan 3.960 nan 0.000 0.305 31 G C -2.138 172.750 174.900 -0.020 0.000 1.190 31 G CA -0.704 44.395 45.100 -0.001 0.000 0.933 31 G HN 0.443 8.636 8.290 0.017 0.107 0.503 32 K N -0.741 119.651 120.400 -0.013 0.000 2.323 32 K HA 0.198 nan 4.320 nan 0.000 0.259 32 K C -0.763 175.690 176.600 -0.245 0.000 0.947 32 K CA -0.800 55.416 56.287 -0.119 0.000 0.819 32 K CB 1.108 33.577 32.500 -0.051 0.000 1.109 32 K HN -0.119 8.154 8.250 0.037 0.000 0.429 33 K N 3.721 123.890 120.400 -0.385 0.000 2.412 33 K HA 0.077 nan 4.320 nan 0.000 0.202 33 K C -1.772 174.462 176.600 -0.610 0.000 1.102 33 K CA 0.373 56.438 56.287 -0.370 0.000 1.027 33 K CB 1.303 33.724 32.500 -0.131 0.000 0.931 33 K HN 0.567 8.625 8.250 -0.320 0.000 0.557 34 L N -0.660 120.126 121.223 -0.729 0.000 2.296 34 L HA 0.442 nan 4.340 nan 0.000 0.286 34 L C -1.325 175.117 176.870 -0.714 0.000 1.023 34 L CA -0.513 54.036 54.840 -0.484 0.000 0.812 34 L CB 1.453 43.402 42.059 -0.184 0.000 1.223 34 L HN -0.656 7.159 8.230 -0.691 0.000 0.421 35 F N 5.522 125.509 119.950 0.061 0.000 2.561 35 F HA 0.332 nan 4.527 nan 0.000 0.313 35 F C -1.615 174.132 175.800 -0.088 0.000 1.126 35 F CA -1.250 56.745 58.000 -0.007 0.000 0.918 35 F CB 3.719 42.696 39.000 -0.038 0.000 1.199 35 F HN 0.506 8.811 8.300 0.007 0.000 0.444 36 Q N 3.537 123.253 119.800 -0.140 0.000 2.340 36 Q HA 0.367 nan 4.340 nan 0.000 0.249 36 Q C -1.165 174.690 176.000 -0.243 0.000 0.957 36 Q CA 0.596 56.013 55.803 -0.644 0.000 0.882 36 Q CB 1.049 29.069 28.738 -1.197 0.000 1.235 36 Q HN 0.255 8.489 8.270 -0.059 0.000 0.439 37 I N 3.764 124.216 120.570 -0.197 0.000 4.439 37 I HA 0.150 nan 4.170 nan 0.000 0.331 37 I C -1.870 174.182 176.117 -0.108 0.000 1.345 37 I CA -0.329 60.907 61.300 -0.106 0.000 1.193 37 I CB 1.677 39.649 38.000 -0.047 0.000 1.221 37 I HN 0.804 8.881 8.210 -0.222 0.000 0.429 38 D N -2.387 117.934 120.400 -0.132 0.000 2.720 38 D HA 0.131 nan 4.640 nan 0.000 0.239 38 D C -0.060 176.163 176.300 -0.128 0.000 1.218 38 D CA -0.170 53.767 54.000 -0.106 0.000 0.748 38 D CB 2.706 43.469 40.800 -0.061 0.000 1.387 38 D HN -0.775 7.488 8.370 -0.178 0.000 0.438 39 T N -1.099 113.347 114.554 -0.180 0.000 2.701 39 T HA -0.301 nan 4.350 nan 0.000 0.265 39 T C 0.247 174.754 174.700 -0.321 0.000 1.032 39 T CA 2.825 64.727 62.100 -0.329 0.000 1.158 39 T CB -0.165 68.372 68.868 -0.552 0.000 0.854 39 T HN 0.415 8.560 8.240 -0.160 0.000 0.463 40 Y N -1.750 118.587 120.300 0.062 0.000 2.736 40 Y HA 0.465 nan 4.550 nan 0.000 0.293 40 Y C -1.977 173.990 175.900 0.113 0.000 1.062 40 Y CA -2.617 55.542 58.100 0.098 0.000 1.247 40 Y CB -0.735 37.771 38.460 0.077 0.000 1.200 40 Y HN -0.516 7.730 8.280 -0.028 0.017 0.552 41 T N -0.402 114.283 114.554 0.219 0.000 2.957 41 T HA 0.615 nan 4.350 nan 0.000 0.336 41 T C -2.257 172.532 174.700 0.149 0.000 1.462 41 T CA -0.918 61.296 62.100 0.189 0.000 1.073 41 T CB 3.011 71.950 68.868 0.118 0.000 1.319 41 T HN 0.324 8.557 8.240 0.135 0.088 0.485 42 G N 2.716 111.646 108.800 0.216 0.000 2.730 42 G HA2 1.080 nan 3.960 nan 0.000 0.289 42 G HA3 1.080 nan 3.960 nan 0.000 0.289 42 G C -3.323 171.674 174.900 0.162 0.000 1.341 42 G CA -1.516 43.715 45.100 0.219 0.000 0.932 42 G HN 0.590 9.011 8.290 0.218 0.000 0.481 43 M N -1.333 118.366 119.600 0.164 0.000 2.470 43 M HA 0.642 nan 4.480 nan 0.000 0.285 43 M C -2.716 173.677 176.300 0.155 0.000 1.213 43 M CA -0.503 54.883 55.300 0.144 0.000 0.901 43 M CB 4.648 37.322 32.600 0.123 0.000 1.718 43 M HN 0.783 9.187 8.290 0.189 0.000 0.469 44 T N 1.443 116.066 114.554 0.114 0.000 2.812 44 T HA 0.764 nan 4.350 nan 0.000 0.282 44 T C -1.555 173.204 174.700 0.098 0.000 0.990 44 T CA -1.980 60.168 62.100 0.080 0.000 0.960 44 T CB 1.562 70.451 68.868 0.035 0.000 0.948 44 T HN 0.908 9.097 8.240 0.101 0.111 0.438 45 I N 6.739 127.385 120.570 0.127 0.000 2.499 45 I HA 0.185 nan 4.170 nan 0.000 0.296 45 I C -1.829 174.332 176.117 0.074 0.000 0.992 45 I CA -0.640 60.737 61.300 0.128 0.000 1.297 45 I CB 1.999 40.147 38.000 0.246 0.000 1.410 45 I HN 0.024 8.298 8.210 0.107 0.000 0.507 46 A N 5.268 128.124 122.820 0.059 0.000 2.512 46 A HA 0.225 nan 4.320 nan 0.000 0.294 46 A C -1.969 175.639 177.584 0.042 0.000 1.054 46 A CA -0.052 52.012 52.037 0.045 0.000 0.756 46 A CB 2.394 21.417 19.000 0.039 0.000 1.293 46 A HN 0.045 8.229 8.150 0.057 0.000 0.395 47 G N 1.049 109.873 108.800 0.039 0.000 2.225 47 G HA2 -0.112 nan 3.960 nan 0.000 0.203 47 G HA3 -0.112 nan 3.960 nan 0.000 0.203 47 G C -2.129 172.792 174.900 0.035 0.000 1.335 47 G CA -0.016 45.106 45.100 0.036 0.000 1.183 47 G HN -0.233 8.080 8.290 0.038 0.000 0.488 48 L N 3.526 124.770 121.223 0.036 0.000 2.433 48 L HA 0.280 nan 4.340 nan 0.000 0.275 48 L C 1.273 178.160 176.870 0.028 0.000 1.128 48 L CA -0.707 54.152 54.840 0.032 0.000 0.875 48 L CB 0.691 42.770 42.059 0.034 0.000 1.171 48 L HN -0.362 7.893 8.230 0.040 0.000 0.463 49 V N 5.639 125.566 119.914 0.022 0.000 2.231 49 V HA -0.471 nan 4.120 nan 0.000 0.250 49 V C 1.752 177.844 176.094 -0.003 0.000 1.058 49 V CA 3.362 65.670 62.300 0.013 0.000 1.022 49 V CB -2.045 29.782 31.823 0.006 0.000 0.640 49 V HN 0.513 8.717 8.190 0.023 0.000 0.445 50 G N -1.369 107.430 108.800 -0.002 0.000 2.631 50 G HA2 -0.421 nan 3.960 nan 0.000 0.219 50 G HA3 -0.421 nan 3.960 nan 0.000 0.219 50 G C 0.991 175.882 174.900 -0.015 0.000 1.214 50 G CA 2.743 47.836 45.100 -0.011 0.000 0.785 50 G HN 0.291 8.584 8.290 0.005 0.000 0.596 51 D N 2.594 123.012 120.400 0.030 0.000 2.106 51 D HA -0.352 nan 4.640 nan 0.000 0.191 51 D C 2.078 178.348 176.300 -0.050 0.000 0.997 51 D CA 3.032 57.079 54.000 0.078 0.000 0.834 51 D CB -0.678 40.225 40.800 0.172 0.000 0.956 51 D HN -0.342 8.051 8.370 0.038 0.000 0.448 52 A N -0.631 122.168 122.820 -0.035 0.000 1.873 52 A HA -0.430 nan 4.320 nan 0.000 0.218 52 A C 2.319 179.821 177.584 -0.136 0.000 1.193 52 A CA 3.146 55.147 52.037 -0.059 0.000 0.629 52 A CB -0.712 18.294 19.000 0.011 0.000 0.826 52 A HN -0.103 8.048 8.150 0.002 0.000 0.447 53 Q N -1.936 117.783 119.800 -0.135 0.000 1.993 53 Q HA -0.396 nan 4.340 nan 0.000 0.202 53 Q C 2.315 178.149 176.000 -0.277 0.000 0.984 53 Q CA 3.283 58.959 55.803 -0.212 0.000 0.837 53 Q CB -0.035 28.613 28.738 -0.150 0.000 0.902 53 Q HN -0.133 8.087 8.270 -0.083 0.000 0.423 54 V N 1.089 120.839 119.914 -0.275 0.000 2.380 54 V HA -0.375 nan 4.120 nan 0.000 0.251 54 V C 1.642 177.355 176.094 -0.635 0.000 1.063 54 V CA 3.677 65.722 62.300 -0.425 0.000 1.055 54 V CB -0.585 30.990 31.823 -0.413 0.000 0.657 54 V HN -0.516 7.552 8.190 -0.204 0.000 0.455 55 L N -0.900 119.998 121.223 -0.541 0.000 2.046 55 L HA -0.269 nan 4.340 nan 0.000 0.208 55 L C 1.810 178.493 176.870 -0.312 0.000 1.077 55 L CA 3.136 57.666 54.840 -0.517 0.000 0.747 55 L CB -0.830 40.951 42.059 -0.463 0.000 0.896 55 L HN -0.338 7.627 8.230 -0.431 0.007 0.432 56 V N -0.188 119.550 119.914 -0.293 0.000 2.343 56 V HA -0.563 nan 4.120 nan 0.000 0.247 56 V C 1.712 177.678 176.094 -0.213 0.000 1.051 56 V CA 4.109 66.248 62.300 -0.269 0.000 1.036 56 V CB -0.577 30.965 31.823 -0.468 0.000 0.654 56 V HN -0.124 7.798 8.190 -0.312 0.081 0.451 57 R N -0.539 119.830 120.500 -0.219 0.000 2.097 57 R HA -0.460 nan 4.340 nan 0.000 0.236 57 R C 2.169 178.511 176.300 0.069 0.000 1.135 57 R CA 4.192 60.236 56.100 -0.093 0.000 0.934 57 R CB -0.322 29.936 30.300 -0.070 0.000 0.846 57 R HN -0.193 7.905 8.270 -0.286 0.000 0.431 58 Y N -1.209 119.014 120.300 -0.129 0.000 2.053 58 Y HA -0.353 nan 4.550 nan 0.000 0.277 58 Y C 2.584 178.421 175.900 -0.105 0.000 1.159 58 Y CA 1.169 59.206 58.100 -0.105 0.000 1.125 58 Y CB -0.836 37.554 38.460 -0.116 0.000 0.969 58 Y HN -0.064 8.198 8.280 -0.030 0.000 0.492 59 M N -1.160 118.477 119.600 0.062 0.000 2.103 59 M HA -0.550 nan 4.480 nan 0.000 0.255 59 M C 2.106 178.385 176.300 -0.035 0.000 1.074 59 M CA 2.570 57.860 55.300 -0.018 0.000 1.090 59 M CB -0.604 31.961 32.600 -0.058 0.000 1.325 59 M HN 0.134 8.444 8.290 0.034 0.000 0.403 60 K N -1.455 118.918 120.400 -0.045 0.000 1.978 60 K HA -0.430 nan 4.320 nan 0.000 0.214 60 K C 1.991 178.569 176.600 -0.037 0.000 1.049 60 K CA 3.566 59.819 56.287 -0.056 0.000 0.939 60 K CB 0.036 32.491 32.500 -0.076 0.000 0.721 60 K HN 0.191 8.407 8.250 -0.053 0.003 0.441 61 A N -2.071 120.737 122.820 -0.020 0.000 1.883 61 A HA -0.281 nan 4.320 nan 0.000 0.217 61 A C 2.060 179.633 177.584 -0.018 0.000 1.186 61 A CA 3.226 55.252 52.037 -0.019 0.000 0.624 61 A CB -0.922 18.069 19.000 -0.016 0.000 0.822 61 A HN -0.128 8.018 8.150 -0.006 0.000 0.444 62 E N -0.951 119.236 120.200 -0.022 0.000 2.097 62 E HA -0.307 nan 4.350 nan 0.000 0.196 62 E C 2.281 178.882 176.600 0.001 0.000 1.000 62 E CA 2.639 59.029 56.400 -0.017 0.000 0.804 62 E CB -0.252 29.431 29.700 -0.029 0.000 0.740 62 E HN -0.054 8.296 8.360 -0.016 0.000 0.454 63 L N -1.269 119.935 121.223 -0.032 0.000 2.056 63 L HA -0.314 nan 4.340 nan 0.000 0.207 63 L C 1.976 178.848 176.870 0.005 0.000 1.078 63 L CA 3.492 58.299 54.840 -0.054 0.000 0.749 63 L CB -0.212 41.798 42.059 -0.082 0.000 0.901 63 L HN -0.194 7.930 8.230 -0.039 0.082 0.433 64 E N -0.104 120.097 120.200 0.001 0.000 2.106 64 E HA -0.354 nan 4.350 nan 0.000 0.192 64 E C 2.552 179.177 176.600 0.040 0.000 0.984 64 E CA 3.232 59.639 56.400 0.012 0.000 0.806 64 E CB 0.136 29.830 29.700 -0.010 0.000 0.750 64 E HN -0.398 7.952 8.360 -0.017 0.000 0.458 65 L N 0.122 121.370 121.223 0.042 0.000 1.989 65 L HA -0.386 nan 4.340 nan 0.000 0.211 65 L C 1.282 178.207 176.870 0.091 0.000 1.071 65 L CA 3.309 58.175 54.840 0.043 0.000 0.749 65 L CB -0.470 41.605 42.059 0.026 0.000 0.890 65 L HN 0.054 8.299 8.230 0.026 0.000 0.431 66 Y N -1.007 119.275 120.300 -0.029 0.000 2.151 66 Y HA -0.564 nan 4.550 nan 0.000 0.284 66 Y C 1.614 177.503 175.900 -0.018 0.000 1.166 66 Y CA 3.566 61.652 58.100 -0.024 0.000 1.163 66 Y CB -0.300 38.145 38.460 -0.025 0.000 0.974 66 Y HN -0.508 7.899 8.280 0.212 0.000 0.511 67 R N -1.330 119.366 120.500 0.327 0.000 2.091 67 R HA -0.438 nan 4.340 nan 0.000 0.238 67 R C 2.477 178.826 176.300 0.081 0.000 1.136 67 R CA 3.559 59.785 56.100 0.209 0.000 0.959 67 R CB -0.296 30.072 30.300 0.113 0.000 0.856 67 R HN -0.451 7.981 8.270 0.269 0.000 0.437 68 L N -1.857 119.393 121.223 0.046 0.000 1.994 68 L HA -0.288 nan 4.340 nan 0.000 0.208 68 L C 2.739 179.595 176.870 -0.024 0.000 1.071 68 L CA 2.957 57.802 54.840 0.007 0.000 0.745 68 L CB -0.460 41.600 42.059 0.002 0.000 0.892 68 L HN -0.448 7.818 8.230 0.060 0.000 0.431 69 Q N -2.139 117.631 119.800 -0.050 0.000 2.170 69 Q HA -0.280 nan 4.340 nan 0.000 0.203 69 Q C 1.930 177.840 176.000 -0.150 0.000 0.976 69 Q CA 2.596 58.339 55.803 -0.101 0.000 0.858 69 Q CB 0.160 28.821 28.738 -0.128 0.000 0.907 69 Q HN -0.242 8.011 8.270 -0.029 0.000 0.433 70 R N -4.263 116.121 120.500 -0.193 0.000 2.397 70 R HA 0.063 nan 4.340 nan 0.000 0.241 70 R C -0.262 175.998 176.300 -0.067 0.000 0.914 70 R CA -0.409 55.569 56.100 -0.204 0.000 1.071 70 R CB 0.875 30.901 30.300 -0.456 0.000 1.116 70 R HN -0.030 8.118 8.270 -0.175 0.016 0.524 71 R N -3.150 117.337 120.500 -0.023 0.000 3.946 71 R HA -0.372 nan 4.340 nan 0.000 0.329 71 R C -1.658 174.667 176.300 0.042 0.000 1.209 71 R CA 1.051 57.156 56.100 0.009 0.000 0.909 71 R CB -1.665 28.633 30.300 -0.004 0.000 1.355 71 R HN -0.350 7.798 8.270 -0.028 0.105 0.539 72 V N -3.734 116.227 119.914 0.079 0.000 3.178 72 V HA 0.189 nan 4.120 nan 0.000 0.302 72 V C -2.168 174.039 176.094 0.188 0.000 1.262 72 V CA -2.191 60.179 62.300 0.118 0.000 1.030 72 V CB 3.709 35.596 31.823 0.108 0.000 1.074 72 V HN -0.491 7.696 8.190 0.085 0.054 0.438 73 N N 3.129 121.925 118.700 0.160 0.000 2.530 73 N HA 0.105 nan 4.740 nan 0.000 0.273 73 N C -0.842 174.728 175.510 0.100 0.000 1.173 73 N CA 0.273 53.404 53.050 0.135 0.000 0.967 73 N CB 0.609 39.178 38.487 0.136 0.000 1.109 73 N HN 0.018 8.485 8.380 0.146 0.000 0.453 74 M N 2.574 122.122 119.600 -0.087 0.000 2.238 74 M HA 0.180 nan 4.480 nan 0.000 0.350 74 M C -1.871 174.347 176.300 -0.137 0.000 1.321 74 M CA -1.215 53.888 55.300 -0.328 0.000 1.097 74 M CB 0.628 32.773 32.600 -0.759 0.000 1.713 74 M HN 0.239 8.460 8.290 -0.116 0.000 0.455 75 P HA 0.124 nan 4.420 nan 0.000 0.269 75 P C -0.087 177.148 177.300 -0.108 0.000 1.209 75 P CA -0.553 62.518 63.100 -0.048 0.000 0.776 75 P CB 0.688 32.365 31.700 -0.037 0.000 0.876 76 I N 2.987 123.520 120.570 -0.061 0.000 2.127 76 I HA -0.510 nan 4.170 nan 0.000 0.241 76 I C 1.773 177.666 176.117 -0.373 0.000 1.075 76 I CA 3.137 64.376 61.300 -0.100 0.000 1.334 76 I CB -0.892 37.179 38.000 0.119 0.000 1.040 76 I HN 0.138 8.629 8.210 0.016 -0.272 0.405 77 E N 0.491 120.433 120.200 -0.430 0.000 2.160 77 E HA -0.463 nan 4.350 nan 0.000 0.195 77 E C 1.621 177.955 176.600 -0.443 0.000 0.991 77 E CA 3.545 59.569 56.400 -0.627 0.000 0.810 77 E CB -0.587 28.945 29.700 -0.281 0.000 0.742 77 E HN 0.054 8.226 8.360 -0.314 0.000 0.466 78 A N -0.735 121.916 122.820 -0.281 0.000 1.845 78 A HA -0.217 nan 4.320 nan 0.000 0.215 78 A C 1.738 179.174 177.584 -0.246 0.000 1.195 78 A CA 3.082 54.990 52.037 -0.214 0.000 0.616 78 A CB -0.950 17.947 19.000 -0.171 0.000 0.832 78 A HN -0.158 7.732 8.150 -0.238 0.118 0.443 79 V N -0.762 118.994 119.914 -0.263 0.000 2.332 79 V HA -0.488 nan 4.120 nan 0.000 0.248 79 V C 1.343 177.296 176.094 -0.234 0.000 1.055 79 V CA 3.084 65.247 62.300 -0.229 0.000 1.038 79 V CB -0.926 30.785 31.823 -0.188 0.000 0.651 79 V HN 0.100 8.135 8.190 -0.257 0.000 0.450 80 A N -1.951 120.655 122.820 -0.357 0.000 1.865 80 A HA -0.427 nan 4.320 nan 0.000 0.217 80 A C 1.969 179.397 177.584 -0.260 0.000 1.191 80 A CA 3.921 55.727 52.037 -0.385 0.000 0.623 80 A CB -0.949 17.532 19.000 -0.865 0.000 0.826 80 A HN 0.283 8.158 8.150 -0.449 0.005 0.444 81 T N 2.909 117.302 114.554 -0.268 0.000 2.665 81 T HA -0.352 nan 4.350 nan 0.000 0.268 81 T C 1.723 176.358 174.700 -0.108 0.000 1.035 81 T CA 4.611 66.616 62.100 -0.158 0.000 1.151 81 T CB -0.554 68.231 68.868 -0.139 0.000 0.862 81 T HN -0.153 7.880 8.240 -0.345 0.000 0.438 82 L N 1.785 122.940 121.223 -0.115 0.000 1.978 82 L HA -0.345 nan 4.340 nan 0.000 0.218 82 L C 1.274 178.107 176.870 -0.062 0.000 1.075 82 L CA 3.254 58.047 54.840 -0.078 0.000 0.767 82 L CB -0.520 41.483 42.059 -0.093 0.000 0.890 82 L HN 0.094 8.236 8.230 -0.146 0.000 0.434 83 L N -2.386 118.790 121.223 -0.078 0.000 2.043 83 L HA -0.482 nan 4.340 nan 0.000 0.212 83 L C 2.023 178.870 176.870 -0.037 0.000 1.075 83 L CA 2.900 57.705 54.840 -0.059 0.000 0.752 83 L CB -1.388 40.629 42.059 -0.071 0.000 0.891 83 L HN 0.231 8.397 8.230 -0.106 0.000 0.432 84 S N -0.994 114.678 115.700 -0.047 0.000 2.359 84 S HA -0.488 nan 4.470 nan 0.000 0.223 84 S C 2.072 176.663 174.600 -0.015 0.000 1.039 84 S CA 4.066 62.249 58.200 -0.028 0.000 1.042 84 S CB -0.284 62.893 63.200 -0.039 0.000 0.915 84 S HN 0.298 8.489 8.310 -0.073 0.076 0.439 85 N N 1.538 120.226 118.700 -0.020 0.000 2.104 85 N HA -0.351 nan 4.740 nan 0.000 0.190 85 N C 2.566 178.084 175.510 0.013 0.000 1.024 85 N CA 3.579 56.624 53.050 -0.007 0.000 0.853 85 N CB -0.013 38.467 38.487 -0.011 0.000 1.008 85 N HN -0.015 8.345 8.380 -0.033 0.000 0.424 86 M N 0.054 119.668 119.600 0.023 0.000 2.065 86 M HA -0.471 nan 4.480 nan 0.000 0.259 86 M C 1.962 178.328 176.300 0.110 0.000 1.071 86 M CA 4.273 59.613 55.300 0.068 0.000 1.109 86 M CB 0.173 32.808 32.600 0.059 0.000 1.313 86 M HN -0.242 8.050 8.290 0.004 0.000 0.408 87 L N -3.309 117.969 121.223 0.092 0.000 2.046 87 L HA -0.353 nan 4.340 nan 0.000 0.208 87 L C 2.845 179.746 176.870 0.052 0.000 1.077 87 L CA 2.923 57.836 54.840 0.121 0.000 0.747 87 L CB -0.790 41.317 42.059 0.080 0.000 0.896 87 L HN -0.040 8.219 8.230 0.048 0.000 0.432 88 N N -1.133 117.573 118.700 0.010 0.000 2.244 88 N HA -0.304 nan 4.740 nan 0.000 0.183 88 N C 2.266 177.747 175.510 -0.048 0.000 1.016 88 N CA 3.035 56.063 53.050 -0.036 0.000 0.866 88 N CB 0.018 38.483 38.487 -0.037 0.000 0.980 88 N HN 0.007 8.394 8.380 0.012 0.000 0.430 89 Q N -0.947 118.847 119.800 -0.009 0.000 2.443 89 Q HA -0.149 nan 4.340 nan 0.000 0.213 89 Q C 0.331 176.325 176.000 -0.010 0.000 0.982 89 Q CA 2.286 58.087 55.803 -0.003 0.000 0.894 89 Q CB 0.386 29.138 28.738 0.024 0.000 0.947 89 Q HN -0.438 7.838 8.270 0.010 0.000 0.480 90 V N -1.859 118.043 119.914 -0.020 0.000 3.017 90 V HA 0.358 nan 4.120 nan 0.000 0.354 90 V C -0.256 175.786 176.094 -0.086 0.000 1.389 90 V CA -1.202 61.073 62.300 -0.042 0.000 1.163 90 V CB -0.024 31.768 31.823 -0.052 0.000 1.178 90 V HN -0.655 7.358 8.190 -0.007 0.173 0.547 91 K N 2.635 122.940 120.400 -0.158 0.000 2.218 91 K HA -0.291 nan 4.320 nan 0.000 0.205 91 K C 0.400 176.870 176.600 -0.217 0.000 1.046 91 K CA 2.929 59.077 56.287 -0.232 0.000 0.933 91 K CB -0.440 31.832 32.500 -0.379 0.000 0.728 91 K HN -0.210 7.850 8.250 -0.164 0.091 0.454 92 Y N -3.901 116.387 120.300 -0.021 0.000 2.529 92 Y HA -0.034 nan 4.550 nan 0.000 0.290 92 Y C -0.279 175.597 175.900 -0.039 0.000 1.177 92 Y CA 0.288 58.373 58.100 -0.025 0.000 1.305 92 Y CB 0.030 38.479 38.460 -0.018 0.000 1.047 92 Y HN -0.491 7.663 8.280 -0.155 0.033 0.522 93 M N -1.052 118.580 119.600 0.053 0.000 4.389 93 M HA 0.173 nan 4.480 nan 0.000 0.505 93 M C -2.593 173.636 176.300 -0.117 0.000 2.125 93 M CA -1.129 54.158 55.300 -0.022 0.000 0.468 93 M CB 2.123 34.705 32.600 -0.031 0.000 1.449 93 M HN -0.224 7.895 8.290 0.003 0.173 0.568 94 P HA -0.040 nan 4.420 nan 0.000 0.268 94 P C -1.545 175.670 177.300 -0.142 0.000 1.208 94 P CA -0.081 62.957 63.100 -0.103 0.000 0.777 94 P CB 0.484 32.167 31.700 -0.028 0.000 0.875 95 Y N -0.167 120.126 120.300 -0.012 0.000 2.600 95 Y HA -0.014 nan 4.550 nan 0.000 0.351 95 Y C -0.061 175.830 175.900 -0.014 0.000 1.042 95 Y CA -0.652 57.437 58.100 -0.020 0.000 1.333 95 Y CB -0.404 38.038 38.460 -0.031 0.000 1.172 95 Y HN 0.196 8.526 8.280 0.083 0.000 0.517 96 M N 5.670 125.329 119.600 0.097 0.000 2.842 96 M HA -0.076 nan 4.480 nan 0.000 0.314 96 M C -1.552 174.792 176.300 0.074 0.000 1.646 96 M CA 1.203 56.543 55.300 0.067 0.000 1.484 96 M CB -1.896 30.728 32.600 0.040 0.000 1.727 96 M HN 0.227 8.722 8.290 0.064 -0.166 0.468 97 V N 3.563 123.521 119.914 0.073 0.000 3.226 97 V HA 0.666 nan 4.120 nan 0.000 0.304 97 V C -2.996 173.125 176.094 0.044 0.000 1.336 97 V CA -1.649 60.684 62.300 0.055 0.000 1.066 97 V CB 4.904 36.756 31.823 0.048 0.000 1.087 97 V HN 0.086 8.316 8.190 0.078 0.006 0.451 98 Q N 0.568 120.391 119.800 0.039 0.000 2.350 98 Q HA 0.436 nan 4.340 nan 0.000 0.255 98 Q C -1.502 174.523 176.000 0.041 0.000 0.951 98 Q CA -0.807 55.019 55.803 0.038 0.000 0.751 98 Q CB 2.932 31.692 28.738 0.037 0.000 1.296 98 Q HN 0.368 8.661 8.270 0.039 0.000 0.453 99 L N 5.186 126.433 121.223 0.040 0.000 2.334 99 L HA 0.549 nan 4.340 nan 0.000 0.275 99 L C -1.941 174.965 176.870 0.061 0.000 1.036 99 L CA -1.122 53.745 54.840 0.046 0.000 0.807 99 L CB 2.646 44.721 42.059 0.028 0.000 1.231 99 L HN 0.258 8.511 8.230 0.038 0.000 0.438 100 L N 2.318 123.583 121.223 0.070 0.000 2.406 100 L HA 0.651 nan 4.340 nan 0.000 0.270 100 L C -2.567 174.363 176.870 0.100 0.000 0.982 100 L CA -0.668 54.222 54.840 0.084 0.000 0.843 100 L CB 2.712 44.809 42.059 0.063 0.000 1.225 100 L HN -0.096 8.176 8.230 0.069 0.000 0.412 101 V N 8.059 128.053 119.914 0.133 0.000 2.487 101 V HA 0.825 nan 4.120 nan 0.000 0.298 101 V C -2.400 173.816 176.094 0.203 0.000 1.028 101 V CA -2.768 59.614 62.300 0.138 0.000 0.860 101 V CB 3.563 35.440 31.823 0.090 0.000 0.991 101 V HN 0.784 9.073 8.190 0.164 0.000 0.427 102 G N 6.809 115.717 108.800 0.179 0.000 2.574 102 G HA2 0.913 nan 3.960 nan 0.000 0.299 102 G HA3 0.913 nan 3.960 nan 0.000 0.299 102 G C -2.690 172.329 174.900 0.199 0.000 1.298 102 G CA -1.485 43.735 45.100 0.200 0.000 0.952 102 G HN 0.036 8.420 8.290 0.157 0.000 0.477 103 G N -1.257 107.672 108.800 0.215 0.000 2.428 103 G HA2 0.720 nan 3.960 nan 0.000 0.304 103 G HA3 0.720 nan 3.960 nan 0.000 0.304 103 G C -3.572 171.441 174.900 0.188 0.000 1.303 103 G CA 0.507 45.730 45.100 0.206 0.000 0.825 103 G HN 0.513 8.940 8.290 0.227 0.000 0.484 104 I N -0.707 119.962 120.570 0.164 0.000 2.529 104 I HA 0.492 nan 4.170 nan 0.000 0.284 104 I C -2.371 173.778 176.117 0.054 0.000 1.088 104 I CA -1.976 59.374 61.300 0.082 0.000 1.062 104 I CB 1.962 39.957 38.000 -0.007 0.000 1.218 104 I HN -0.225 8.103 8.210 0.196 0.000 0.442 105 D N 7.398 127.865 120.400 0.113 0.000 3.016 105 D HA 0.049 nan 4.640 nan 0.000 0.237 105 D C 0.622 176.939 176.300 0.028 0.000 1.275 105 D CA 0.743 54.791 54.000 0.082 0.000 1.231 105 D CB -0.441 40.445 40.800 0.143 0.000 0.924 105 D HN -0.009 8.475 8.370 0.191 0.000 0.200 106 T N -1.183 113.417 114.554 0.078 0.000 3.085 106 T HA 0.076 nan 4.350 nan 0.000 0.263 106 T C -0.368 174.334 174.700 0.003 0.000 1.127 106 T CA 0.663 62.788 62.100 0.041 0.000 1.103 106 T CB -0.235 68.675 68.868 0.070 0.000 0.921 106 T HN 0.051 8.371 8.240 0.135 0.000 0.510 107 A N 0.281 123.087 122.820 -0.024 0.000 2.586 107 A HA 0.437 nan 4.320 nan 0.000 0.290 107 A C -3.522 173.861 177.584 -0.334 0.000 1.086 107 A CA -1.294 50.644 52.037 -0.166 0.000 0.665 107 A CB 0.702 19.589 19.000 -0.187 0.000 1.279 107 A HN -0.602 7.777 8.150 0.049 -0.200 0.423 108 P HA 0.513 nan 4.420 nan 0.000 0.272 108 P C -1.541 175.453 177.300 -0.511 0.000 1.230 108 P CA 0.117 63.066 63.100 -0.251 0.000 0.788 108 P CB 0.556 32.178 31.700 -0.130 0.000 0.949 109 H N -2.394 116.707 119.070 0.050 0.000 3.064 109 H HA 0.344 nan 4.556 nan 0.000 0.352 109 H C -2.170 173.177 175.328 0.031 0.000 1.260 109 H CA -0.493 55.573 56.048 0.031 0.000 1.160 109 H CB 4.141 34.044 29.762 0.234 0.000 1.879 109 H HN 0.675 9.002 8.280 0.077 0.000 0.544 110 V N 0.851 120.762 119.914 -0.005 0.000 2.653 110 V HA 0.550 nan 4.120 nan 0.000 0.298 110 V C -2.732 173.265 176.094 -0.162 0.000 1.097 110 V CA -0.802 61.508 62.300 0.018 0.000 0.908 110 V CB 2.248 34.062 31.823 -0.016 0.000 1.024 110 V HN 0.588 8.627 8.190 -0.252 0.000 0.435 111 F N 8.383 128.355 119.950 0.037 0.000 2.482 111 F HA 0.776 nan 4.527 nan 0.000 0.331 111 F C -1.582 174.225 175.800 0.013 0.000 1.115 111 F CA -2.610 55.400 58.000 0.016 0.000 0.955 111 F CB 3.513 42.514 39.000 0.001 0.000 1.136 111 F HN 1.225 9.668 8.300 0.425 0.112 0.452 112 S N 2.033 117.830 115.700 0.161 0.000 2.457 112 S HA 0.704 nan 4.470 nan 0.000 0.289 112 S C -1.361 173.304 174.600 0.109 0.000 1.163 112 S CA -1.355 56.908 58.200 0.104 0.000 1.078 112 S CB 0.589 63.825 63.200 0.060 0.000 0.987 112 S HN 0.668 9.054 8.310 0.127 0.000 0.482 113 I N 6.557 127.177 120.570 0.082 0.000 2.545 113 I HA 0.692 nan 4.170 nan 0.000 0.292 113 I C -1.802 174.339 176.117 0.041 0.000 1.040 113 I CA -2.417 58.917 61.300 0.058 0.000 1.068 113 I CB 2.408 40.432 38.000 0.041 0.000 1.251 113 I HN 0.901 9.157 8.210 0.077 0.000 0.424 114 D N 3.982 124.400 120.400 0.031 0.000 2.326 114 D HA 0.531 nan 4.640 nan 0.000 0.248 114 D C 0.387 176.702 176.300 0.025 0.000 1.001 114 D CA -1.672 52.343 54.000 0.025 0.000 0.961 114 D CB 1.607 42.417 40.800 0.016 0.000 1.183 114 D HN 0.422 8.809 8.370 0.030 0.000 0.502 115 A N -0.985 121.853 122.820 0.030 0.000 2.139 115 A HA -0.286 nan 4.320 nan 0.000 0.221 115 A C 0.611 178.208 177.584 0.022 0.000 1.159 115 A CA 2.702 54.764 52.037 0.041 0.000 0.662 115 A CB -0.599 18.426 19.000 0.042 0.000 0.796 115 A HN 0.533 8.700 8.150 0.028 0.000 0.463 116 A N -5.276 117.543 122.820 -0.001 0.000 2.379 116 A HA 0.154 nan 4.320 nan 0.000 0.236 116 A C 0.356 177.926 177.584 -0.024 0.000 1.272 116 A CA -0.816 51.202 52.037 -0.030 0.000 0.886 116 A CB -0.045 18.928 19.000 -0.045 0.000 0.962 116 A HN -0.445 7.885 8.150 0.003 -0.178 0.504 117 G N -1.130 107.669 108.800 -0.002 0.000 2.184 117 G HA2 -0.276 nan 3.960 nan 0.000 0.264 117 G HA3 -0.276 nan 3.960 nan 0.000 0.264 117 G C -0.134 174.765 174.900 -0.001 0.000 0.975 117 G CA 0.086 45.184 45.100 -0.002 0.000 0.642 117 G HN 0.126 8.252 8.290 0.010 0.170 0.536 118 G N -0.317 108.485 108.800 0.003 0.000 2.356 118 G HA2 -0.049 nan 3.960 nan 0.000 0.273 118 G HA3 -0.049 nan 3.960 nan 0.000 0.273 118 G C -2.371 172.546 174.900 0.029 0.000 1.213 118 G CA 0.001 45.107 45.100 0.010 0.000 0.955 118 G HN -0.237 8.298 8.290 0.001 -0.244 0.454 119 S N 4.034 119.759 115.700 0.042 0.000 2.473 119 S HA 0.806 nan 4.470 nan 0.000 0.307 119 S C -1.219 173.462 174.600 0.136 0.000 1.094 119 S CA -1.646 56.607 58.200 0.088 0.000 1.070 119 S CB 1.640 64.873 63.200 0.055 0.000 1.019 119 S HN -0.058 8.272 8.310 0.034 0.000 0.480 120 V N 6.288 126.306 119.914 0.173 0.000 2.851 120 V HA 0.383 nan 4.120 nan 0.000 0.307 120 V C -2.809 173.299 176.094 0.024 0.000 1.129 120 V CA -0.823 61.546 62.300 0.116 0.000 0.932 120 V CB 4.572 36.416 31.823 0.034 0.000 1.024 120 V HN 0.708 9.003 8.190 0.176 0.000 0.426 121 E N 6.349 126.456 120.200 -0.155 0.000 2.227 121 E HA 0.391 nan 4.350 nan 0.000 0.282 121 E C -1.343 175.079 176.600 -0.297 0.000 1.015 121 E CA -0.410 55.657 56.400 -0.555 0.000 0.823 121 E CB 1.350 30.520 29.700 -0.884 0.000 1.081 121 E HN 0.295 8.623 8.360 -0.054 0.000 0.396 122 D N 5.678 125.909 120.400 -0.282 0.000 2.714 122 D HA 0.235 nan 4.640 nan 0.000 0.278 122 D C 0.163 176.354 176.300 -0.182 0.000 1.102 122 D CA -1.790 52.086 54.000 -0.206 0.000 1.108 122 D CB 2.984 43.654 40.800 -0.217 0.000 1.444 122 D HN -0.158 8.005 8.370 -0.345 0.000 0.568 123 I N -4.947 115.528 120.570 -0.158 0.000 3.226 123 I HA 0.065 nan 4.170 nan 0.000 0.277 123 I C -1.930 174.170 176.117 -0.029 0.000 1.243 123 I CA 1.092 62.364 61.300 -0.047 0.000 1.459 123 I CB 0.248 38.301 38.000 0.089 0.000 1.093 123 I HN 0.150 8.233 8.210 -0.212 0.000 0.453 124 Y N -6.041 114.130 120.300 -0.215 0.000 2.662 124 Y HA 0.552 nan 4.550 nan 0.000 0.334 124 Y C -2.819 172.969 175.900 -0.187 0.000 1.185 124 Y CA -2.142 55.793 58.100 -0.275 0.000 1.074 124 Y CB 2.479 40.639 38.460 -0.501 0.000 1.330 124 Y HN -1.029 6.997 8.280 -0.359 0.039 0.458 125 A N -0.626 122.138 122.820 -0.095 0.000 2.582 125 A HA 0.255 nan 4.320 nan 0.000 0.297 125 A C -2.773 174.721 177.584 -0.150 0.000 1.059 125 A CA 0.490 52.453 52.037 -0.124 0.000 0.705 125 A CB 3.268 22.258 19.000 -0.016 0.000 1.279 125 A HN 0.439 8.577 8.150 -0.021 0.000 0.404 126 S N -0.281 115.248 115.700 -0.285 0.000 2.704 126 S HA 0.829 nan 4.470 nan 0.000 0.305 126 S C -0.675 173.969 174.600 0.074 0.000 1.107 126 S CA -2.197 55.909 58.200 -0.158 0.000 0.993 126 S CB 1.887 64.897 63.200 -0.316 0.000 1.110 126 S HN -0.296 7.826 8.310 -0.314 0.000 0.534 127 T N 2.480 117.064 114.554 0.049 0.000 2.889 127 T HA 0.453 nan 4.350 nan 0.000 0.315 127 T C -1.834 172.894 174.700 0.047 0.000 1.291 127 T CA -0.143 61.998 62.100 0.068 0.000 1.028 127 T CB 2.939 71.840 68.868 0.055 0.000 1.235 127 T HN 0.582 8.730 8.240 0.011 0.098 0.491 128 G N 5.580 114.407 108.800 0.044 0.000 2.566 128 G HA2 -0.283 nan 3.960 nan 0.000 0.599 128 G HA3 -0.283 nan 3.960 nan 0.000 0.599 128 G C -0.363 174.552 174.900 0.024 0.000 1.292 128 G CA 0.115 45.234 45.100 0.033 0.000 0.922 128 G HN -0.277 8.224 8.290 0.048 -0.183 0.514 129 S N 3.727 119.442 115.700 0.025 0.000 2.374 129 S HA -0.247 nan 4.470 nan 0.000 0.227 129 S C 1.336 175.940 174.600 0.007 0.000 1.037 129 S CA 2.644 60.857 58.200 0.020 0.000 1.024 129 S CB -0.142 63.082 63.200 0.041 0.000 0.861 129 S HN 0.222 8.550 8.310 0.030 0.000 0.456 130 G N -1.484 107.339 108.800 0.039 0.000 3.233 130 G HA2 0.245 nan 3.960 nan 0.000 0.227 130 G HA3 0.245 nan 3.960 nan 0.000 0.227 130 G C 0.667 175.561 174.900 -0.010 0.000 1.175 130 G CA -0.393 44.745 45.100 0.064 0.000 0.781 130 G HN -0.667 7.629 8.290 0.046 0.022 0.542 131 S N 3.233 118.925 115.700 -0.013 0.000 2.368 131 S HA -0.250 nan 4.470 nan 0.000 0.226 131 S C -0.733 173.921 174.600 0.090 0.000 1.044 131 S CA 5.786 64.029 58.200 0.072 0.000 1.062 131 S CB -2.133 61.160 63.200 0.156 0.000 0.931 131 S HN -0.247 7.891 8.310 -0.008 0.167 0.440 132 P HA -0.209 nan 4.420 nan 0.000 0.216 132 P C 1.670 178.906 177.300 -0.106 0.000 1.157 132 P CA 3.036 66.019 63.100 -0.195 0.000 0.880 132 P CB -0.225 31.174 31.700 -0.501 0.000 0.791 133 F N -4.321 115.689 119.950 0.100 0.000 2.102 133 F HA -0.263 nan 4.527 nan 0.000 0.298 133 F C 2.113 177.953 175.800 0.067 0.000 1.105 133 F CA 2.429 60.471 58.000 0.071 0.000 1.239 133 F CB -1.431 37.596 39.000 0.044 0.000 0.991 133 F HN -0.810 6.981 8.300 -0.850 0.000 0.474 134 V N 0.176 120.203 119.914 0.189 0.000 2.358 134 V HA -0.458 nan 4.120 nan 0.000 0.246 134 V C 1.150 177.273 176.094 0.048 0.000 1.047 134 V CA 4.041 66.385 62.300 0.072 0.000 1.035 134 V CB -0.678 31.137 31.823 -0.014 0.000 0.658 134 V HN -0.573 7.717 8.190 0.167 0.000 0.452 135 Y N -0.735 119.607 120.300 0.070 0.000 2.298 135 Y HA -0.426 nan 4.550 nan 0.000 0.287 135 Y C 2.262 178.224 175.900 0.103 0.000 1.164 135 Y CA 4.361 62.522 58.100 0.101 0.000 1.229 135 Y CB -0.777 37.713 38.460 0.051 0.000 0.977 135 Y HN 0.757 9.045 8.280 0.194 0.108 0.538 136 G N -1.126 107.815 108.800 0.234 0.000 2.464 136 G HA2 -0.440 nan 3.960 nan 0.000 0.214 136 G HA3 -0.440 nan 3.960 nan 0.000 0.214 136 G C 0.694 175.670 174.900 0.126 0.000 1.218 136 G CA 1.777 46.983 45.100 0.177 0.000 0.794 136 G HN -0.338 7.963 8.290 0.232 0.128 0.542 137 V N 0.299 120.271 119.914 0.097 0.000 2.469 137 V HA -0.316 nan 4.120 nan 0.000 0.251 137 V C 1.639 177.741 176.094 0.014 0.000 1.064 137 V CA 2.645 64.974 62.300 0.049 0.000 1.066 137 V CB -0.776 31.066 31.823 0.032 0.000 0.667 137 V HN -0.516 7.745 8.190 0.119 0.000 0.461 138 L N 0.622 121.835 121.223 -0.016 0.000 2.005 138 L HA -0.312 nan 4.340 nan 0.000 0.207 138 L C 2.013 178.858 176.870 -0.041 0.000 1.072 138 L CA 3.333 58.086 54.840 -0.145 0.000 0.744 138 L CB -1.062 40.799 42.059 -0.329 0.000 0.895 138 L HN 0.358 8.579 8.230 0.009 0.014 0.433 139 E N -1.114 119.163 120.200 0.127 0.000 2.267 139 E HA -0.320 nan 4.350 nan 0.000 0.197 139 E C 1.866 178.541 176.600 0.125 0.000 0.998 139 E CA 2.595 59.120 56.400 0.209 0.000 0.830 139 E CB -0.471 29.369 29.700 0.234 0.000 0.751 139 E HN -0.332 8.129 8.360 0.169 0.000 0.491 140 S N -1.816 113.933 115.700 0.080 0.000 2.427 140 S HA -0.025 nan 4.470 nan 0.000 0.224 140 S C 1.428 176.045 174.600 0.028 0.000 1.047 140 S CA 2.139 60.370 58.200 0.053 0.000 0.953 140 S CB 0.760 63.987 63.200 0.046 0.000 0.824 140 S HN -0.473 7.740 8.310 0.077 0.143 0.502 141 Q N -1.912 117.897 119.800 0.015 0.000 2.217 141 Q HA 0.090 nan 4.340 nan 0.000 0.217 141 Q C -0.533 175.452 176.000 -0.025 0.000 0.844 141 Q CA -0.284 55.514 55.803 -0.009 0.000 0.957 141 Q CB 2.380 31.110 28.738 -0.013 0.000 1.127 141 Q HN -0.218 7.961 8.270 0.016 0.101 0.503 142 Y N 1.497 121.708 120.300 -0.148 0.000 2.359 142 Y HA -0.158 nan 4.550 nan 0.000 0.330 142 Y C -1.392 174.441 175.900 -0.112 0.000 1.143 142 Y CA 0.719 58.699 58.100 -0.200 0.000 1.318 142 Y CB 0.749 38.947 38.460 -0.438 0.000 1.234 142 Y HN -0.307 8.009 8.280 0.059 0.000 0.522 143 S N 7.431 122.462 115.700 -1.114 0.000 2.614 143 S HA 0.305 nan 4.470 nan 0.000 0.275 143 S C 0.212 174.244 174.600 -0.946 0.000 1.161 143 S CA -2.148 55.535 58.200 -0.862 0.000 0.969 143 S CB 1.669 64.643 63.200 -0.376 0.000 1.059 143 S HN -0.183 7.541 8.310 -0.977 0.000 0.482 144 E N 6.977 126.758 120.200 -0.698 0.000 2.455 144 E HA -0.290 nan 4.350 nan 0.000 0.202 144 E C 0.834 177.337 176.600 -0.162 0.000 1.045 144 E CA 1.973 58.208 56.400 -0.275 0.000 0.872 144 E CB -1.072 28.597 29.700 -0.051 0.000 0.792 144 E HN 0.724 8.727 8.360 -0.594 0.000 0.542 145 K N -2.272 118.015 120.400 -0.188 0.000 2.469 145 K HA -0.036 nan 4.320 nan 0.000 0.201 145 K C 0.062 176.600 176.600 -0.103 0.000 1.028 145 K CA -0.703 55.516 56.287 -0.114 0.000 1.170 145 K CB -0.353 32.089 32.500 -0.097 0.000 0.874 145 K HN -0.725 7.305 8.250 -0.251 0.070 0.507 146 M N -0.287 119.240 119.600 -0.123 0.000 2.227 146 M HA -0.019 nan 4.480 nan 0.000 0.316 146 M C -0.048 176.226 176.300 -0.044 0.000 1.144 146 M CA 0.291 55.541 55.300 -0.083 0.000 1.121 146 M CB 1.327 33.875 32.600 -0.087 0.000 1.440 146 M HN -0.649 7.454 8.290 -0.166 0.087 0.473 147 T N -3.344 111.190 114.554 -0.034 0.000 2.912 147 T HA 0.294 nan 4.350 nan 0.000 0.280 147 T C 0.863 175.553 174.700 -0.017 0.000 0.989 147 T CA -1.817 60.268 62.100 -0.024 0.000 0.995 147 T CB 2.096 70.950 68.868 -0.024 0.000 1.077 147 T HN -0.248 8.205 8.240 -0.038 -0.236 0.531 148 V N 0.561 120.466 119.914 -0.016 0.000 2.594 148 V HA -0.191 nan 4.120 nan 0.000 0.253 148 V C 1.034 177.116 176.094 -0.019 0.000 1.069 148 V CA 3.360 65.651 62.300 -0.016 0.000 1.082 148 V CB -0.203 31.608 31.823 -0.019 0.000 0.680 148 V HN 0.363 8.544 8.190 -0.016 0.000 0.469 149 D N -1.520 118.868 120.400 -0.020 0.000 2.137 149 D HA -0.204 nan 4.640 nan 0.000 0.202 149 D C 2.020 178.307 176.300 -0.021 0.000 0.970 149 D CA 4.009 57.996 54.000 -0.021 0.000 0.837 149 D CB 0.054 40.843 40.800 -0.020 0.000 0.981 149 D HN -0.578 7.746 8.370 -0.019 0.034 0.475 150 E N -0.101 120.086 120.200 -0.022 0.000 2.077 150 E HA -0.336 nan 4.350 nan 0.000 0.193 150 E C 2.366 178.955 176.600 -0.018 0.000 0.989 150 E CA 2.434 58.820 56.400 -0.024 0.000 0.800 150 E CB -0.099 29.582 29.700 -0.031 0.000 0.746 150 E HN -0.350 7.997 8.360 -0.023 0.000 0.452 151 G N -0.402 108.391 108.800 -0.011 0.000 2.514 151 G HA2 -0.369 nan 3.960 nan 0.000 0.217 151 G HA3 -0.369 nan 3.960 nan 0.000 0.217 151 G C 0.795 175.684 174.900 -0.018 0.000 1.198 151 G CA 2.116 47.215 45.100 -0.001 0.000 0.780 151 G HN 0.073 8.356 8.290 -0.012 0.000 0.565 152 V N 2.094 121.993 119.914 -0.025 0.000 2.370 152 V HA -0.485 nan 4.120 nan 0.000 0.252 152 V C 1.583 177.659 176.094 -0.030 0.000 1.068 152 V CA 3.167 65.448 62.300 -0.032 0.000 1.061 152 V CB -0.316 31.487 31.823 -0.034 0.000 0.656 152 V HN -0.250 7.926 8.190 -0.023 0.000 0.455 153 D N -0.104 120.280 120.400 -0.026 0.000 2.091 153 D HA -0.235 nan 4.640 nan 0.000 0.199 153 D C 1.903 178.188 176.300 -0.025 0.000 0.980 153 D CA 3.806 57.792 54.000 -0.024 0.000 0.831 153 D CB -0.358 40.429 40.800 -0.022 0.000 0.987 153 D HN -0.717 7.627 8.370 -0.024 0.012 0.460 154 L N 0.453 121.661 121.223 -0.025 0.000 1.997 154 L HA -0.421 nan 4.340 nan 0.000 0.216 154 L C 1.659 178.505 176.870 -0.039 0.000 1.074 154 L CA 3.433 58.256 54.840 -0.028 0.000 0.763 154 L CB -0.426 41.622 42.059 -0.020 0.000 0.890 154 L HN 0.031 8.248 8.230 -0.022 0.000 0.434 155 V N -0.881 119.006 119.914 -0.045 0.000 2.287 155 V HA -0.543 nan 4.120 nan 0.000 0.248 155 V C 2.099 178.169 176.094 -0.040 0.000 1.053 155 V CA 4.822 67.090 62.300 -0.053 0.000 1.027 155 V CB -0.844 30.947 31.823 -0.054 0.000 0.646 155 V HN 0.147 8.313 8.190 -0.039 0.000 0.447 156 I N -1.606 118.944 120.570 -0.033 0.000 2.163 156 I HA -0.662 nan 4.170 nan 0.000 0.243 156 I C 1.915 178.020 176.117 -0.020 0.000 1.085 156 I CA 4.265 65.550 61.300 -0.026 0.000 1.347 156 I CB -0.557 37.429 38.000 -0.024 0.000 1.044 156 I HN -0.443 7.679 8.210 -0.033 0.068 0.408 157 R N -1.258 119.230 120.500 -0.020 0.000 2.082 157 R HA -0.443 nan 4.340 nan 0.000 0.234 157 R C 2.145 178.440 176.300 -0.009 0.000 1.136 157 R CA 3.758 59.849 56.100 -0.015 0.000 0.935 157 R CB -0.469 29.822 30.300 -0.016 0.000 0.842 157 R HN 0.333 8.589 8.270 -0.023 0.000 0.430 158 A N -0.037 122.774 122.820 -0.014 0.000 1.881 158 A HA -0.319 nan 4.320 nan 0.000 0.219 158 A C 2.234 179.827 177.584 0.015 0.000 1.215 158 A CA 3.104 55.139 52.037 -0.004 0.000 0.648 158 A CB -0.890 18.087 19.000 -0.037 0.000 0.832 158 A HN 0.185 8.320 8.150 -0.025 0.000 0.455 159 I N -2.790 117.780 120.570 0.001 0.000 2.208 159 I HA -0.628 nan 4.170 nan 0.000 0.245 159 I C 2.106 178.234 176.117 0.019 0.000 1.097 159 I CA 3.936 65.243 61.300 0.013 0.000 1.363 159 I CB -0.295 37.703 38.000 -0.004 0.000 1.051 159 I HN -0.032 8.169 8.210 -0.015 0.000 0.413 160 S N 0.186 115.888 115.700 0.005 0.000 2.370 160 S HA -0.414 nan 4.470 nan 0.000 0.226 160 S C 1.814 176.412 174.600 -0.003 0.000 1.033 160 S CA 4.235 62.434 58.200 -0.001 0.000 1.011 160 S CB -0.589 62.605 63.200 -0.009 0.000 0.852 160 S HN 0.006 8.246 8.310 -0.002 0.069 0.457 161 A N 0.443 123.265 122.820 0.003 0.000 1.865 161 A HA -0.311 nan 4.320 nan 0.000 0.217 161 A C 1.712 179.286 177.584 -0.016 0.000 1.191 161 A CA 2.945 54.975 52.037 -0.012 0.000 0.623 161 A CB -0.881 18.131 19.000 0.020 0.000 0.826 161 A HN 0.079 8.154 8.150 0.009 0.080 0.444 162 A N -2.310 120.565 122.820 0.092 0.000 1.948 162 A HA -0.363 nan 4.320 nan 0.000 0.220 162 A C 2.136 179.787 177.584 0.110 0.000 1.177 162 A CA 3.029 55.198 52.037 0.221 0.000 0.636 162 A CB -0.786 18.357 19.000 0.238 0.000 0.815 162 A HN -0.207 8.001 8.150 0.095 0.000 0.449 163 K N -3.901 116.527 120.400 0.046 0.000 2.147 163 K HA -0.306 nan 4.320 nan 0.000 0.205 163 K C 2.133 178.722 176.600 -0.018 0.000 1.049 163 K CA 2.805 59.105 56.287 0.022 0.000 0.936 163 K CB -0.359 32.148 32.500 0.011 0.000 0.722 163 K HN -0.209 7.970 8.250 0.041 0.095 0.446 164 Q N -2.538 117.222 119.800 -0.067 0.000 2.049 164 Q HA -0.126 nan 4.340 nan 0.000 0.198 164 Q C 1.828 177.725 176.000 -0.171 0.000 0.971 164 Q CA 2.174 57.912 55.803 -0.108 0.000 0.833 164 Q CB 0.259 28.923 28.738 -0.124 0.000 0.896 164 Q HN -0.371 7.724 8.270 -0.062 0.137 0.434 165 R N -3.590 116.705 120.500 -0.342 0.000 2.334 165 R HA 0.145 nan 4.340 nan 0.000 0.216 165 R C -0.834 175.398 176.300 -0.112 0.000 0.905 165 R CA -0.888 54.917 56.100 -0.491 0.000 1.064 165 R CB 0.429 29.904 30.300 -1.374 0.000 1.046 165 R HN -0.673 7.376 8.270 -0.369 0.000 0.508 166 D N -1.399 119.035 120.400 0.057 0.000 2.476 166 D HA 0.231 nan 4.640 nan 0.000 0.251 166 D C 0.140 176.499 176.300 0.098 0.000 1.291 166 D CA -1.099 53.014 54.000 0.188 0.000 0.939 166 D CB 1.663 42.649 40.800 0.310 0.000 1.221 166 D HN -0.664 7.651 8.370 -0.002 0.054 0.567 167 S N 6.187 121.933 115.700 0.078 0.000 2.469 167 S HA -0.222 nan 4.470 nan 0.000 0.238 167 S C 1.286 175.920 174.600 0.056 0.000 0.998 167 S CA 2.383 60.616 58.200 0.055 0.000 0.957 167 S CB -0.014 63.216 63.200 0.050 0.000 0.764 167 S HN 0.568 8.931 8.310 0.087 0.000 0.514 168 A N 0.701 123.561 122.820 0.067 0.000 2.208 168 A HA 0.045 nan 4.320 nan 0.000 0.209 168 A C -0.139 177.475 177.584 0.051 0.000 1.161 168 A CA 0.526 52.596 52.037 0.056 0.000 0.782 168 A CB 0.161 19.194 19.000 0.056 0.000 0.816 168 A HN -0.354 8.096 8.150 0.083 -0.250 0.477 169 S N -2.547 113.188 115.700 0.059 0.000 2.578 169 S HA 0.274 nan 4.470 nan 0.000 0.301 169 S C -1.441 173.182 174.600 0.038 0.000 1.091 169 S CA -0.452 57.778 58.200 0.050 0.000 1.032 169 S CB 2.142 65.381 63.200 0.066 0.000 1.064 169 S HN -0.528 7.670 8.310 0.069 0.154 0.508 170 G N -0.673 108.143 108.800 0.027 0.000 2.320 170 G HA2 -0.056 nan 3.960 nan 0.000 0.296 170 G HA3 -0.056 nan 3.960 nan 0.000 0.296 170 G C -2.347 172.561 174.900 0.013 0.000 1.306 170 G CA 0.383 45.495 45.100 0.020 0.000 0.836 170 G HN 0.267 8.907 8.290 0.024 -0.336 0.517 171 G N -3.698 105.109 108.800 0.011 0.000 2.681 171 G HA2 -0.361 nan 3.960 nan 0.000 0.220 171 G HA3 -0.361 nan 3.960 nan 0.000 0.220 171 G C -1.616 173.285 174.900 0.002 0.000 1.353 171 G CA -0.326 44.779 45.100 0.008 0.000 0.872 171 G HN -0.161 8.136 8.290 0.011 0.000 0.557 172 M N 0.345 119.944 119.600 -0.001 0.000 2.252 172 M HA -0.072 nan 4.480 nan 0.000 0.348 172 M C -0.739 175.553 176.300 -0.012 0.000 1.334 172 M CA 0.356 55.652 55.300 -0.006 0.000 1.071 172 M CB 0.511 33.106 32.600 -0.007 0.000 1.763 172 M HN 0.206 8.497 8.290 0.001 0.000 0.452 173 I N 6.323 126.884 120.570 -0.015 0.000 2.365 173 I HA 0.128 nan 4.170 nan 0.000 0.291 173 I C -1.426 174.675 176.117 -0.028 0.000 1.004 173 I CA -1.657 59.631 61.300 -0.021 0.000 1.311 173 I CB 1.145 39.135 38.000 -0.018 0.000 1.401 173 I HN 0.079 8.281 8.210 -0.012 0.000 0.491 174 D N 6.641 127.019 120.400 -0.037 0.000 2.619 174 D HA 0.282 nan 4.640 nan 0.000 0.241 174 D C -2.633 173.636 176.300 -0.053 0.000 1.087 174 D CA -1.569 52.406 54.000 -0.042 0.000 0.851 174 D CB 3.120 43.894 40.800 -0.043 0.000 1.474 174 D HN 0.303 8.648 8.370 -0.041 0.000 0.478 175 V N -0.983 118.897 119.914 -0.057 0.000 2.914 175 V HA 0.899 nan 4.120 nan 0.000 0.314 175 V C -2.317 173.715 176.094 -0.105 0.000 1.084 175 V CA -2.743 59.514 62.300 -0.073 0.000 0.963 175 V CB 3.784 35.568 31.823 -0.065 0.000 1.025 175 V HN 0.226 8.385 8.190 -0.051 0.000 0.432 176 A N 5.355 128.083 122.820 -0.153 0.000 2.374 176 A HA 0.900 nan 4.320 nan 0.000 0.305 176 A C -3.114 174.304 177.584 -0.276 0.000 1.053 176 A CA -1.648 50.212 52.037 -0.296 0.000 0.726 176 A CB 3.362 22.061 19.000 -0.502 0.000 1.229 176 A HN 0.557 8.630 8.150 -0.128 0.000 0.431 177 V N 3.958 123.715 119.914 -0.261 0.000 2.459 177 V HA 0.959 nan 4.120 nan 0.000 0.295 177 V C -2.412 173.577 176.094 -0.175 0.000 1.029 177 V CA -2.811 59.390 62.300 -0.166 0.000 0.874 177 V CB 2.912 34.677 31.823 -0.096 0.000 0.985 177 V HN 0.755 8.776 8.190 -0.281 0.000 0.438 178 I N 8.223 128.737 120.570 -0.095 0.000 2.436 178 I HA 0.830 nan 4.170 nan 0.000 0.289 178 I C -2.921 173.213 176.117 0.028 0.000 1.010 178 I CA -1.964 59.331 61.300 -0.007 0.000 1.098 178 I CB 2.593 40.644 38.000 0.084 0.000 1.266 178 I HN 0.867 9.036 8.210 -0.069 0.000 0.434 179 T N 7.376 121.961 114.554 0.052 0.000 2.896 179 T HA 0.603 nan 4.350 nan 0.000 0.297 179 T C -0.587 174.119 174.700 0.010 0.000 1.108 179 T CA -1.575 60.534 62.100 0.015 0.000 1.004 179 T CB 2.904 71.773 68.868 0.003 0.000 1.159 179 T HN 0.202 8.494 8.240 0.087 0.000 0.499 180 R N 3.881 124.324 120.500 -0.094 0.000 2.081 180 R HA -0.273 nan 4.340 nan 0.000 0.235 180 R C 1.241 177.513 176.300 -0.045 0.000 1.131 180 R CA 3.041 59.005 56.100 -0.225 0.000 0.960 180 R CB -0.178 29.981 30.300 -0.234 0.000 0.856 180 R HN 0.669 8.888 8.270 -0.085 0.000 0.436 181 K N -0.543 119.855 120.400 -0.003 0.000 2.001 181 K HA -0.291 nan 4.320 nan 0.000 0.214 181 K C 0.947 177.598 176.600 0.086 0.000 1.050 181 K CA 2.462 58.770 56.287 0.035 0.000 0.934 181 K CB -0.552 31.958 32.500 0.017 0.000 0.718 181 K HN -0.725 7.496 8.250 -0.021 0.017 0.443 182 D N -5.001 115.455 120.400 0.093 0.000 2.355 182 D HA 0.059 nan 4.640 nan 0.000 0.206 182 D C 0.312 176.717 176.300 0.175 0.000 1.010 182 D CA 0.487 54.551 54.000 0.106 0.000 0.875 182 D CB 0.989 41.827 40.800 0.063 0.000 0.966 182 D HN -0.126 8.287 8.370 0.070 0.000 0.512 183 G N -0.580 108.384 108.800 0.273 0.000 2.568 183 G HA2 -0.361 nan 3.960 nan 0.000 0.222 183 G HA3 -0.361 nan 3.960 nan 0.000 0.222 183 G C -1.751 173.317 174.900 0.281 0.000 1.321 183 G CA -0.428 44.922 45.100 0.417 0.000 0.893 183 G HN -0.125 8.202 8.290 0.223 0.097 0.569 184 Y N 3.334 123.708 120.300 0.122 0.000 2.486 184 Y HA 0.209 nan 4.550 nan 0.000 0.348 184 Y C -1.123 174.803 175.900 0.044 0.000 1.000 184 Y CA 0.510 58.656 58.100 0.076 0.000 1.253 184 Y CB 0.086 38.577 38.460 0.052 0.000 1.140 184 Y HN -0.519 7.945 8.280 0.307 0.000 0.526 185 V N 8.940 128.743 119.914 -0.186 0.000 2.588 185 V HA 0.423 nan 4.120 nan 0.000 0.304 185 V C -2.841 173.094 176.094 -0.265 0.000 1.042 185 V CA -2.117 60.118 62.300 -0.109 0.000 0.877 185 V CB 4.154 35.957 31.823 -0.033 0.000 0.996 185 V HN 0.456 8.465 8.190 -0.303 0.000 0.425 186 Q N 6.423 126.150 119.800 -0.121 0.000 2.303 186 Q HA 0.319 nan 4.340 nan 0.000 0.257 186 Q C -0.283 175.684 176.000 -0.055 0.000 0.941 186 Q CA -0.956 54.784 55.803 -0.106 0.000 0.931 186 Q CB 1.308 30.062 28.738 0.026 0.000 1.215 186 Q HN 0.253 8.528 8.270 0.008 0.000 0.437 187 L N 8.808 129.990 121.223 -0.069 0.000 2.514 187 L HA -0.024 nan 4.340 nan 0.000 0.280 187 L C -1.549 175.306 176.870 -0.025 0.000 1.223 187 L CA -0.488 54.326 54.840 -0.043 0.000 0.864 187 L CB -0.412 41.619 42.059 -0.047 0.000 1.118 187 L HN 0.180 8.354 8.230 -0.094 0.000 0.494 188 P HA 0.057 nan 4.420 nan 0.000 0.267 188 P C 0.704 177.997 177.300 -0.011 0.000 1.205 188 P CA -0.462 62.633 63.100 -0.009 0.000 0.765 188 P CB 0.902 32.598 31.700 -0.006 0.000 0.828 189 T N 5.439 119.988 114.554 -0.008 0.000 2.620 189 T HA -0.446 nan 4.350 nan 0.000 0.267 189 T C 1.412 176.107 174.700 -0.009 0.000 1.044 189 T CA 4.859 66.954 62.100 -0.009 0.000 1.161 189 T CB -0.504 68.361 68.868 -0.005 0.000 0.862 189 T HN 0.550 8.787 8.240 -0.005 0.000 0.438 190 D N -0.926 119.470 120.400 -0.006 0.000 2.116 190 D HA -0.336 nan 4.640 nan 0.000 0.193 190 D C 2.110 178.405 176.300 -0.008 0.000 0.998 190 D CA 3.850 57.846 54.000 -0.006 0.000 0.836 190 D CB -0.844 39.953 40.800 -0.004 0.000 0.951 190 D HN 0.379 8.746 8.370 -0.005 0.000 0.449 191 Q N 0.136 119.930 119.800 -0.010 0.000 2.096 191 Q HA -0.314 nan 4.340 nan 0.000 0.204 191 Q C 2.330 178.321 176.000 -0.015 0.000 0.982 191 Q CA 2.841 58.637 55.803 -0.012 0.000 0.850 191 Q CB -0.159 28.571 28.738 -0.014 0.000 0.901 191 Q HN -0.770 7.494 8.270 -0.009 0.000 0.422 192 I N -0.431 120.129 120.570 -0.016 0.000 2.113 192 I HA -0.600 nan 4.170 nan 0.000 0.238 192 I C 1.646 177.754 176.117 -0.015 0.000 1.070 192 I CA 4.145 65.434 61.300 -0.019 0.000 1.332 192 I CB 0.015 38.002 38.000 -0.021 0.000 1.044 192 I HN -0.029 8.090 8.210 -0.016 0.081 0.402 193 E N -0.984 119.209 120.200 -0.012 0.000 2.209 193 E HA -0.474 nan 4.350 nan 0.000 0.196 193 E C 2.435 179.029 176.600 -0.010 0.000 0.993 193 E CA 3.091 59.485 56.400 -0.010 0.000 0.819 193 E CB -0.742 28.953 29.700 -0.008 0.000 0.745 193 E HN 0.105 8.458 8.360 -0.012 0.000 0.477 194 S N 1.388 117.082 115.700 -0.010 0.000 2.356 194 S HA -0.298 nan 4.470 nan 0.000 0.223 194 S C 2.108 176.702 174.600 -0.011 0.000 1.032 194 S CA 3.478 61.672 58.200 -0.010 0.000 1.005 194 S CB -0.251 62.943 63.200 -0.009 0.000 0.867 194 S HN 0.256 8.457 8.310 -0.010 0.102 0.449 195 R N 0.768 121.260 120.500 -0.013 0.000 2.096 195 R HA -0.299 nan 4.340 nan 0.000 0.235 195 R C 2.632 178.924 176.300 -0.014 0.000 1.127 195 R CA 3.324 59.415 56.100 -0.014 0.000 0.968 195 R CB -0.187 30.103 30.300 -0.017 0.000 0.861 195 R HN -0.453 7.809 8.270 -0.014 0.000 0.440 196 I N 0.080 120.642 120.570 -0.013 0.000 2.099 196 I HA -0.589 nan 4.170 nan 0.000 0.239 196 I C 1.416 177.526 176.117 -0.011 0.000 1.066 196 I CA 4.120 65.412 61.300 -0.012 0.000 1.324 196 I CB -0.421 37.572 38.000 -0.011 0.000 1.037 196 I HN -0.153 7.965 8.210 -0.014 0.083 0.401 197 R N -0.821 119.674 120.500 -0.010 0.000 2.115 197 R HA -0.457 nan 4.340 nan 0.000 0.239 197 R C 2.391 178.685 176.300 -0.009 0.000 1.133 197 R CA 3.705 59.800 56.100 -0.009 0.000 0.935 197 R CB -0.331 29.965 30.300 -0.008 0.000 0.853 197 R HN -0.051 8.213 8.270 -0.010 0.000 0.433 198 K N 0.338 120.732 120.400 -0.010 0.000 2.089 198 K HA -0.243 nan 4.320 nan 0.000 0.210 198 K C 1.831 178.425 176.600 -0.011 0.000 1.048 198 K CA 2.844 59.125 56.287 -0.010 0.000 0.926 198 K CB -0.239 32.255 32.500 -0.011 0.000 0.714 198 K HN -0.158 8.086 8.250 -0.010 0.000 0.448 199 L N -3.639 117.577 121.223 -0.012 0.000 2.552 199 L HA -0.041 nan 4.340 nan 0.000 0.227 199 L C 0.665 177.527 176.870 -0.012 0.000 1.146 199 L CA 0.395 55.227 54.840 -0.012 0.000 0.858 199 L CB 0.303 42.353 42.059 -0.014 0.000 0.969 199 L HN -0.088 7.940 8.230 -0.012 0.195 0.451 200 G N -2.658 106.136 108.800 -0.011 0.000 2.147 200 G HA2 -0.395 nan 3.960 nan 0.000 0.244 200 G HA3 -0.395 nan 3.960 nan 0.000 0.244 200 G C -0.386 174.507 174.900 -0.012 0.000 1.005 200 G CA 0.521 45.615 45.100 -0.011 0.000 0.713 200 G HN -0.115 7.977 8.290 -0.011 0.191 0.515 201 L N -0.773 120.442 121.223 -0.012 0.000 2.657 201 L HA 0.413 nan 4.340 nan 0.000 0.240 201 L C 0.478 177.341 176.870 -0.012 0.000 1.151 201 L CA -0.684 54.149 54.840 -0.013 0.000 0.831 201 L CB 0.957 43.008 42.059 -0.013 0.000 1.539 201 L HN -0.332 7.862 8.230 -0.012 0.028 0.511 202 I N -0.983 119.580 120.570 -0.012 0.000 2.913 202 I HA 0.246 nan 4.170 nan 0.000 0.302 202 I C -1.651 174.461 176.117 -0.009 0.000 1.246 202 I CA -0.716 60.578 61.300 -0.010 0.000 1.010 202 I CB 1.869 39.862 38.000 -0.011 0.000 1.259 202 I HN -0.265 7.937 8.210 -0.013 0.000 0.434 203 L N 0.000 121.219 121.223 -0.006 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 203 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 203 L HN 0.000 8.226 8.230 -0.006 0.000 0.502