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_U 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 0.000 174.736 174.700 0.059 0.000 1.109 1 T CA 0.000 62.132 62.100 0.053 0.000 1.349 1 T CB 0.000 68.895 68.868 0.045 0.000 0.612 2 T N 7.461 122.047 114.554 0.053 0.000 3.105 2 T HA 0.659 nan 4.350 nan 0.000 0.321 2 T C -2.449 172.272 174.700 0.035 0.000 1.135 2 T CA -0.946 61.188 62.100 0.056 0.000 1.053 2 T CB 2.305 71.220 68.868 0.080 0.000 1.133 2 T HN -0.029 8.498 8.240 0.042 -0.262 0.463 3 T N 3.779 118.352 114.554 0.031 0.000 2.907 3 T HA 1.041 nan 4.350 nan 0.000 0.290 3 T C -2.784 171.917 174.700 0.002 0.000 1.066 3 T CA -2.843 59.267 62.100 0.016 0.000 1.012 3 T CB 3.666 72.548 68.868 0.024 0.000 1.184 3 T HN 0.613 8.878 8.240 0.041 0.000 0.522 4 V N -0.046 119.863 119.914 -0.009 0.000 2.882 4 V HA 0.720 nan 4.120 nan 0.000 0.295 4 V C -2.486 173.595 176.094 -0.022 0.000 1.273 4 V CA -0.836 61.444 62.300 -0.034 0.000 0.949 4 V CB 3.801 35.588 31.823 -0.061 0.000 1.071 4 V HN 0.635 8.822 8.190 -0.006 0.000 0.432 5 G N 6.698 115.487 108.800 -0.018 0.000 2.452 5 G HA2 1.031 nan 3.960 nan 0.000 0.324 5 G HA3 1.031 nan 3.960 nan 0.000 0.324 5 G C -3.372 171.518 174.900 -0.017 0.000 1.214 5 G CA -1.913 43.187 45.100 -0.000 0.000 0.947 5 G HN 0.386 8.658 8.290 -0.031 0.000 0.478 6 I N 1.164 121.724 120.570 -0.017 0.000 2.722 6 I HA 0.788 nan 4.170 nan 0.000 0.295 6 I C -2.461 173.655 176.117 -0.003 0.000 1.161 6 I CA -1.903 59.371 61.300 -0.042 0.000 1.032 6 I CB 3.847 41.796 38.000 -0.086 0.000 1.244 6 I HN 0.866 9.073 8.210 -0.005 0.000 0.421 7 T N 8.486 123.043 114.554 0.005 0.000 2.855 7 T HA 0.963 nan 4.350 nan 0.000 0.281 7 T C -1.787 172.996 174.700 0.138 0.000 1.007 7 T CA -0.598 61.532 62.100 0.050 0.000 1.009 7 T CB 1.095 69.983 68.868 0.033 0.000 0.983 7 T HN 0.346 8.562 8.240 -0.039 0.000 0.455 8 L N 0.768 122.051 121.223 0.101 0.000 2.592 8 L HA 0.698 nan 4.340 nan 0.000 0.258 8 L C -0.717 176.177 176.870 0.040 0.000 0.926 8 L CA -0.558 54.346 54.840 0.107 0.000 0.885 8 L CB 1.871 44.003 42.059 0.122 0.000 1.380 8 L HN 0.100 8.362 8.230 0.055 0.000 0.415 9 K N 5.907 126.322 120.400 0.025 0.000 5.240 9 K HA -0.499 nan 4.320 nan 0.000 0.296 9 K C -0.649 175.944 176.600 -0.012 0.000 0.663 9 K CA 2.253 58.541 56.287 0.001 0.000 1.051 9 K CB -0.557 31.940 32.500 -0.005 0.000 0.767 9 K HN 0.734 9.004 8.250 0.034 0.000 0.850 10 D N -0.750 119.642 120.400 -0.012 0.000 2.891 10 D HA 0.208 nan 4.640 nan 0.000 0.332 10 D C -2.088 174.201 176.300 -0.017 0.000 1.369 10 D CA -0.254 53.732 54.000 -0.023 0.000 0.827 10 D CB -0.056 40.730 40.800 -0.023 0.000 1.141 10 D HN 0.004 8.370 8.370 -0.007 0.000 0.464 11 A N -2.489 120.326 122.820 -0.009 0.000 2.586 11 A HA 0.785 nan 4.320 nan 0.000 0.290 11 A C -3.309 174.280 177.584 0.010 0.000 1.086 11 A CA -0.295 51.742 52.037 0.001 0.000 0.665 11 A CB 3.444 22.446 19.000 0.003 0.000 1.279 11 A HN 0.042 8.188 8.150 -0.006 0.000 0.423 12 V N -1.355 118.570 119.914 0.018 0.000 2.841 12 V HA 0.944 nan 4.120 nan 0.000 0.310 12 V C -2.567 173.533 176.094 0.010 0.000 1.090 12 V CA -1.964 60.352 62.300 0.025 0.000 0.930 12 V CB 3.523 35.375 31.823 0.048 0.000 1.014 12 V HN 0.034 8.236 8.190 0.020 0.000 0.425 13 I N 7.040 127.612 120.570 0.003 0.000 2.569 13 I HA 0.893 nan 4.170 nan 0.000 0.296 13 I C -1.617 174.490 176.117 -0.016 0.000 1.028 13 I CA -1.261 60.025 61.300 -0.023 0.000 1.082 13 I CB 3.565 41.551 38.000 -0.023 0.000 1.264 13 I HN 0.434 8.650 8.210 0.011 0.000 0.429 14 M N 2.991 122.572 119.600 -0.031 0.000 2.550 14 M HA 0.884 nan 4.480 nan 0.000 0.292 14 M C -2.428 173.853 176.300 -0.032 0.000 1.221 14 M CA -0.963 54.330 55.300 -0.012 0.000 0.873 14 M CB 5.035 37.653 32.600 0.029 0.000 1.727 14 M HN 0.726 8.978 8.290 -0.063 0.000 0.459 15 A N -0.723 122.082 122.820 -0.024 0.000 2.612 15 A HA 0.908 nan 4.320 nan 0.000 0.293 15 A C -2.756 174.813 177.584 -0.024 0.000 1.075 15 A CA -0.362 51.656 52.037 -0.032 0.000 0.680 15 A CB 3.630 22.609 19.000 -0.035 0.000 1.279 15 A HN 0.699 8.839 8.150 -0.016 0.000 0.411 16 T N -4.405 110.131 114.554 -0.030 0.000 2.821 16 T HA 0.752 nan 4.350 nan 0.000 0.306 16 T C -1.495 173.191 174.700 -0.023 0.000 1.313 16 T CA -1.234 60.852 62.100 -0.023 0.000 1.012 16 T CB 3.214 72.061 68.868 -0.036 0.000 1.298 16 T HN 0.335 8.552 8.240 -0.038 0.000 0.502 17 E N 1.942 122.136 120.200 -0.009 0.000 3.837 17 E HA 0.725 nan 4.350 nan 0.000 0.280 17 E C -0.143 176.450 176.600 -0.012 0.000 1.282 17 E CA -1.408 54.988 56.400 -0.006 0.000 1.431 17 E CB 1.597 31.302 29.700 0.009 0.000 1.509 17 E HN -0.226 8.134 8.360 0.001 0.000 0.728 18 R N -5.958 114.540 120.500 -0.002 0.000 2.490 18 R HA 0.247 nan 4.340 nan 0.000 0.410 18 R C -0.800 175.510 176.300 0.017 0.000 0.876 18 R CA -0.830 55.268 56.100 -0.004 0.000 1.061 18 R CB 0.903 31.191 30.300 -0.021 0.000 1.553 18 R HN -0.012 8.261 8.270 0.005 0.000 0.593 19 R N 2.083 122.598 120.500 0.027 0.000 2.254 19 R HA 0.591 nan 4.340 nan 0.000 0.318 19 R C -2.141 174.186 176.300 0.045 0.000 1.031 19 R CA -0.106 56.017 56.100 0.040 0.000 0.905 19 R CB 2.085 32.408 30.300 0.038 0.000 1.050 19 R HN -0.073 8.530 8.270 0.024 -0.318 0.456 20 V N 5.682 125.632 119.914 0.060 0.000 2.409 20 V HA 0.591 nan 4.120 nan 0.000 0.291 20 V C -2.891 173.221 176.094 0.029 0.000 1.020 20 V CA -1.919 60.417 62.300 0.060 0.000 0.848 20 V CB 2.761 34.637 31.823 0.088 0.000 0.990 20 V HN 0.571 8.807 8.190 0.077 0.000 0.430 21 T N 8.391 122.952 114.554 0.011 0.000 2.916 21 T HA 0.628 nan 4.350 nan 0.000 0.292 21 T C -1.526 173.154 174.700 -0.033 0.000 1.055 21 T CA -1.631 60.456 62.100 -0.022 0.000 1.009 21 T CB 1.963 70.846 68.868 0.026 0.000 1.118 21 T HN 0.253 8.507 8.240 0.024 0.000 0.497 22 M N 7.049 126.605 119.600 -0.072 0.000 2.065 22 M HA 0.254 nan 4.480 nan 0.000 0.332 22 M C -0.794 175.534 176.300 0.046 0.000 0.988 22 M CA -0.637 54.638 55.300 -0.042 0.000 0.944 22 M CB -0.370 32.152 32.600 -0.130 0.000 1.357 22 M HN 0.566 8.682 8.290 -0.104 0.112 0.388 23 E N 2.968 123.198 120.200 0.050 0.000 2.967 23 E HA -0.571 nan 4.350 nan 0.000 0.371 23 E C 0.079 176.728 176.600 0.082 0.000 1.444 23 E CA 2.539 58.978 56.400 0.065 0.000 1.223 23 E CB -1.718 28.026 29.700 0.073 0.000 1.674 23 E HN 0.779 9.159 8.360 0.033 0.000 0.528 24 N N 0.995 119.758 118.700 0.105 0.000 2.356 24 N HA -0.017 nan 4.740 nan 0.000 0.178 24 N C -0.027 175.584 175.510 0.169 0.000 1.075 24 N CA 0.536 53.647 53.050 0.102 0.000 0.889 24 N CB 0.619 39.148 38.487 0.069 0.000 0.999 24 N HN 0.104 8.552 8.380 0.114 0.000 0.464 25 F N 4.356 124.303 119.950 -0.005 0.000 2.541 25 F HA 0.046 nan 4.527 nan 0.000 0.347 25 F C -1.685 174.100 175.800 -0.025 0.000 1.242 25 F CA -2.741 55.249 58.000 -0.018 0.000 1.123 25 F CB -0.995 37.991 39.000 -0.023 0.000 1.354 25 F HN -0.487 7.942 8.300 0.276 0.036 0.621 26 I N 8.245 129.036 120.570 0.368 0.000 2.372 26 I HA -0.034 nan 4.170 nan 0.000 0.298 26 I C -1.480 174.675 176.117 0.063 0.000 1.137 26 I CA -0.158 61.223 61.300 0.135 0.000 1.314 26 I CB -0.442 37.623 38.000 0.109 0.000 1.444 26 I HN -0.064 8.373 8.210 0.377 0.000 0.541 27 M N 7.658 127.064 119.600 -0.323 0.000 2.435 27 M HA -0.061 nan 4.480 nan 0.000 0.265 27 M C -0.462 175.478 176.300 -0.600 0.000 1.104 27 M CA 1.161 56.077 55.300 -0.639 0.000 1.140 27 M CB 1.151 33.059 32.600 -1.153 0.000 1.372 27 M HN -0.145 7.949 8.290 -0.327 0.000 0.456 28 H N -1.387 117.641 119.070 -0.069 0.000 2.906 28 H HA 0.381 nan 4.556 nan 0.000 0.324 28 H C -0.936 174.388 175.328 -0.007 0.000 0.973 28 H CA -0.610 55.420 56.048 -0.030 0.000 1.321 28 H CB 1.615 31.354 29.762 -0.039 0.000 1.535 28 H HN -0.055 8.165 8.280 -0.100 0.000 0.518 29 K N 3.512 123.978 120.400 0.110 0.000 2.366 29 K HA -0.144 nan 4.320 nan 0.000 0.198 29 K C -0.804 175.830 176.600 0.057 0.000 1.044 29 K CA 2.430 58.759 56.287 0.070 0.000 0.973 29 K CB 0.514 33.046 32.500 0.053 0.000 0.767 29 K HN 0.452 8.768 8.250 0.111 0.000 0.475 30 N N -3.101 115.637 118.700 0.064 0.000 2.804 30 N HA 0.206 nan 4.740 nan 0.000 0.251 30 N C -0.848 174.670 175.510 0.014 0.000 1.250 30 N CA -0.321 52.748 53.050 0.031 0.000 0.820 30 N CB 0.790 39.291 38.487 0.022 0.000 1.156 30 N HN -0.716 7.690 8.380 0.093 0.031 0.512 31 G N 0.879 109.685 108.800 0.010 0.000 2.531 31 G HA2 0.167 nan 3.960 nan 0.000 0.313 31 G HA3 0.167 nan 3.960 nan 0.000 0.313 31 G C -2.166 172.712 174.900 -0.036 0.000 1.238 31 G CA -0.796 44.299 45.100 -0.009 0.000 0.994 31 G HN 0.518 8.710 8.290 0.019 0.110 0.493 32 K N -1.081 119.288 120.400 -0.051 0.000 2.345 32 K HA 0.197 nan 4.320 nan 0.000 0.255 32 K C -0.796 175.644 176.600 -0.266 0.000 0.934 32 K CA -0.849 55.333 56.287 -0.175 0.000 0.801 32 K CB 1.313 33.695 32.500 -0.198 0.000 1.137 32 K HN -0.139 8.108 8.250 -0.005 0.000 0.424 33 K N 3.566 123.770 120.400 -0.326 0.000 2.438 33 K HA 0.106 nan 4.320 nan 0.000 0.206 33 K C -2.093 174.297 176.600 -0.350 0.000 1.081 33 K CA -0.019 56.120 56.287 -0.248 0.000 1.053 33 K CB 1.323 33.779 32.500 -0.072 0.000 0.908 33 K HN 0.578 8.658 8.250 -0.283 0.000 0.556 34 L N -0.969 119.905 121.223 -0.582 0.000 2.356 34 L HA 0.521 nan 4.340 nan 0.000 0.277 34 L C -1.582 174.954 176.870 -0.556 0.000 0.996 34 L CA -0.512 54.116 54.840 -0.353 0.000 0.822 34 L CB 2.069 44.044 42.059 -0.140 0.000 1.256 34 L HN -0.690 7.138 8.230 -0.670 0.000 0.413 35 F N 5.252 125.250 119.950 0.080 0.000 2.565 35 F HA 0.351 nan 4.527 nan 0.000 0.313 35 F C -1.558 174.192 175.800 -0.082 0.000 1.091 35 F CA -1.309 56.700 58.000 0.016 0.000 0.915 35 F CB 4.094 43.077 39.000 -0.028 0.000 1.208 35 F HN 0.743 9.142 8.300 0.166 0.000 0.453 36 Q N 2.718 122.434 119.800 -0.139 0.000 2.288 36 Q HA 0.353 nan 4.340 nan 0.000 0.254 36 Q C -1.147 174.694 176.000 -0.265 0.000 0.932 36 Q CA 0.437 55.804 55.803 -0.726 0.000 0.902 36 Q CB 0.890 28.922 28.738 -1.176 0.000 1.203 36 Q HN 0.291 8.552 8.270 -0.015 0.000 0.415 37 I N 4.971 125.412 120.570 -0.215 0.000 4.227 37 I HA 0.109 nan 4.170 nan 0.000 0.334 37 I C -1.674 174.373 176.117 -0.116 0.000 1.341 37 I CA -0.275 60.955 61.300 -0.117 0.000 1.123 37 I CB 1.399 39.363 38.000 -0.061 0.000 1.097 37 I HN 0.974 8.919 8.210 -0.256 0.111 0.399 38 D N -2.713 117.601 120.400 -0.144 0.000 2.783 38 D HA 0.096 nan 4.640 nan 0.000 0.253 38 D C -0.028 176.188 176.300 -0.139 0.000 1.206 38 D CA -0.190 53.746 54.000 -0.107 0.000 0.740 38 D CB 2.402 43.171 40.800 -0.052 0.000 1.313 38 D HN -0.793 7.453 8.370 -0.206 0.000 0.427 39 T N -2.063 112.390 114.554 -0.169 0.000 2.701 39 T HA -0.303 nan 4.350 nan 0.000 0.265 39 T C 0.345 174.810 174.700 -0.392 0.000 1.032 39 T CA 2.833 64.738 62.100 -0.325 0.000 1.158 39 T CB -0.195 68.395 68.868 -0.463 0.000 0.854 39 T HN 0.400 8.559 8.240 -0.134 0.000 0.463 40 Y N -1.421 118.908 120.300 0.049 0.000 2.699 40 Y HA 0.430 nan 4.550 nan 0.000 0.282 40 Y C -2.058 173.903 175.900 0.101 0.000 1.058 40 Y CA -2.270 55.884 58.100 0.089 0.000 1.194 40 Y CB -0.597 37.907 38.460 0.073 0.000 1.193 40 Y HN -0.613 7.655 8.280 0.001 0.013 0.562 41 T N -0.436 114.226 114.554 0.180 0.000 2.957 41 T HA 0.573 nan 4.350 nan 0.000 0.336 41 T C -2.323 172.434 174.700 0.095 0.000 1.462 41 T CA -0.818 61.378 62.100 0.160 0.000 1.073 41 T CB 2.985 71.912 68.868 0.099 0.000 1.319 41 T HN 0.276 8.471 8.240 0.070 0.087 0.485 42 G N 3.061 111.982 108.800 0.202 0.000 2.605 42 G HA2 1.061 nan 3.960 nan 0.000 0.296 42 G HA3 1.061 nan 3.960 nan 0.000 0.296 42 G C -3.553 171.449 174.900 0.170 0.000 1.304 42 G CA -1.475 43.755 45.100 0.217 0.000 0.941 42 G HN 0.615 9.033 8.290 0.213 0.000 0.475 43 M N -0.509 119.195 119.600 0.175 0.000 2.433 43 M HA 0.736 nan 4.480 nan 0.000 0.290 43 M C -2.556 173.857 176.300 0.190 0.000 1.173 43 M CA -0.928 54.465 55.300 0.155 0.000 0.905 43 M CB 4.707 37.376 32.600 0.115 0.000 1.692 43 M HN 0.795 9.207 8.290 0.203 0.000 0.462 44 T N 1.917 116.556 114.554 0.141 0.000 2.792 44 T HA 0.771 nan 4.350 nan 0.000 0.280 44 T C -1.593 173.180 174.700 0.123 0.000 0.990 44 T CA -2.118 60.051 62.100 0.116 0.000 0.960 44 T CB 1.450 70.359 68.868 0.069 0.000 0.939 44 T HN 0.862 9.066 8.240 0.118 0.107 0.439 45 I N 6.984 127.644 120.570 0.151 0.000 2.566 45 I HA 0.517 nan 4.170 nan 0.000 0.303 45 I C -1.709 174.462 176.117 0.090 0.000 0.983 45 I CA -1.030 60.353 61.300 0.138 0.000 1.235 45 I CB 2.344 40.481 38.000 0.229 0.000 1.386 45 I HN 0.089 8.389 8.210 0.151 0.000 0.494 46 A N 4.396 127.260 122.820 0.073 0.000 2.530 46 A HA 0.249 nan 4.320 nan 0.000 0.297 46 A C -2.183 175.433 177.584 0.054 0.000 1.059 46 A CA 0.140 52.213 52.037 0.059 0.000 0.782 46 A CB 2.365 21.398 19.000 0.055 0.000 1.301 46 A HN 0.051 8.243 8.150 0.071 0.000 0.394 47 G N 0.853 109.682 108.800 0.049 0.000 2.225 47 G HA2 -0.099 nan 3.960 nan 0.000 0.203 47 G HA3 -0.099 nan 3.960 nan 0.000 0.203 47 G C -2.185 172.740 174.900 0.042 0.000 1.335 47 G CA -0.008 45.119 45.100 0.045 0.000 1.183 47 G HN -0.254 8.065 8.290 0.049 0.000 0.488 48 L N 3.605 124.852 121.223 0.041 0.000 2.433 48 L HA 0.261 nan 4.340 nan 0.000 0.275 48 L C 1.294 178.185 176.870 0.035 0.000 1.128 48 L CA -0.658 54.202 54.840 0.033 0.000 0.875 48 L CB 0.566 42.642 42.059 0.029 0.000 1.171 48 L HN -0.233 8.024 8.230 0.044 0.000 0.463 49 V N 5.957 125.889 119.914 0.030 0.000 2.231 49 V HA -0.459 nan 4.120 nan 0.000 0.250 49 V C 1.724 177.825 176.094 0.011 0.000 1.058 49 V CA 3.462 65.778 62.300 0.027 0.000 1.022 49 V CB -2.050 29.786 31.823 0.021 0.000 0.640 49 V HN 0.435 8.642 8.190 0.028 0.000 0.445 50 G N -1.495 107.307 108.800 0.004 0.000 2.631 50 G HA2 -0.426 nan 3.960 nan 0.000 0.219 50 G HA3 -0.426 nan 3.960 nan 0.000 0.219 50 G C 0.957 175.855 174.900 -0.003 0.000 1.214 50 G CA 2.824 47.919 45.100 -0.008 0.000 0.785 50 G HN 0.344 8.638 8.290 0.006 0.000 0.596 51 D N 2.612 123.032 120.400 0.034 0.000 2.104 51 D HA -0.332 nan 4.640 nan 0.000 0.194 51 D C 2.039 178.366 176.300 0.045 0.000 0.994 51 D CA 2.978 57.044 54.000 0.111 0.000 0.830 51 D CB -0.670 40.233 40.800 0.172 0.000 0.959 51 D HN -0.366 8.023 8.370 0.030 0.000 0.452 52 A N -0.397 122.436 122.820 0.022 0.000 1.859 52 A HA -0.436 nan 4.320 nan 0.000 0.217 52 A C 2.280 179.812 177.584 -0.086 0.000 1.198 52 A CA 3.185 55.216 52.037 -0.010 0.000 0.629 52 A CB -0.741 18.281 19.000 0.037 0.000 0.830 52 A HN 0.111 8.283 8.150 0.037 0.000 0.446 53 Q N -1.966 117.781 119.800 -0.088 0.000 2.002 53 Q HA -0.430 nan 4.340 nan 0.000 0.204 53 Q C 2.307 178.167 176.000 -0.233 0.000 0.988 53 Q CA 3.314 59.019 55.803 -0.164 0.000 0.843 53 Q CB -0.107 28.566 28.738 -0.109 0.000 0.908 53 Q HN 0.055 8.299 8.270 -0.043 0.000 0.420 54 V N 1.065 120.841 119.914 -0.229 0.000 2.282 54 V HA -0.406 nan 4.120 nan 0.000 0.249 54 V C 1.566 177.305 176.094 -0.592 0.000 1.057 54 V CA 3.878 65.939 62.300 -0.400 0.000 1.032 54 V CB -0.523 31.074 31.823 -0.377 0.000 0.645 54 V HN -0.453 7.644 8.190 -0.156 0.000 0.447 55 L N -1.190 119.766 121.223 -0.445 0.000 2.042 55 L HA -0.315 nan 4.340 nan 0.000 0.210 55 L C 1.863 178.570 176.870 -0.271 0.000 1.076 55 L CA 3.206 57.795 54.840 -0.419 0.000 0.749 55 L CB -0.728 41.112 42.059 -0.366 0.000 0.893 55 L HN -0.335 7.711 8.230 -0.300 0.004 0.432 56 V N -0.388 119.363 119.914 -0.273 0.000 2.343 56 V HA -0.552 nan 4.120 nan 0.000 0.247 56 V C 1.780 177.733 176.094 -0.235 0.000 1.051 56 V CA 4.006 66.133 62.300 -0.288 0.000 1.036 56 V CB -0.592 30.921 31.823 -0.517 0.000 0.654 56 V HN 0.084 8.029 8.190 -0.277 0.078 0.451 57 R N -0.613 119.752 120.500 -0.226 0.000 2.080 57 R HA -0.424 nan 4.340 nan 0.000 0.236 57 R C 2.209 178.541 176.300 0.054 0.000 1.137 57 R CA 4.077 60.113 56.100 -0.107 0.000 0.943 57 R CB -0.289 29.957 30.300 -0.090 0.000 0.846 57 R HN -0.134 7.896 8.270 -0.284 0.070 0.431 58 Y N -0.778 119.451 120.300 -0.119 0.000 2.030 58 Y HA -0.358 nan 4.550 nan 0.000 0.274 58 Y C 2.571 178.405 175.900 -0.110 0.000 1.153 58 Y CA 1.170 59.208 58.100 -0.104 0.000 1.115 58 Y CB -0.807 37.583 38.460 -0.117 0.000 0.969 58 Y HN 0.052 8.303 8.280 -0.048 0.000 0.488 59 M N -1.496 118.135 119.600 0.052 0.000 2.108 59 M HA -0.526 nan 4.480 nan 0.000 0.257 59 M C 2.180 178.451 176.300 -0.049 0.000 1.071 59 M CA 2.373 57.653 55.300 -0.033 0.000 1.093 59 M CB -0.617 31.939 32.600 -0.073 0.000 1.345 59 M HN 0.126 8.440 8.290 0.039 0.000 0.403 60 K N -1.282 119.085 120.400 -0.054 0.000 1.978 60 K HA -0.418 nan 4.320 nan 0.000 0.214 60 K C 1.904 178.482 176.600 -0.037 0.000 1.049 60 K CA 3.550 59.800 56.287 -0.061 0.000 0.939 60 K CB 0.006 32.458 32.500 -0.079 0.000 0.721 60 K HN -0.198 8.009 8.250 -0.063 0.006 0.441 61 A N -1.782 121.027 122.820 -0.018 0.000 1.865 61 A HA -0.325 nan 4.320 nan 0.000 0.217 61 A C 2.039 179.615 177.584 -0.013 0.000 1.191 61 A CA 3.310 55.339 52.037 -0.013 0.000 0.623 61 A CB -1.010 17.986 19.000 -0.007 0.000 0.826 61 A HN -0.253 7.894 8.150 -0.005 0.000 0.444 62 E N -1.205 118.982 120.200 -0.022 0.000 2.086 62 E HA -0.328 nan 4.350 nan 0.000 0.200 62 E C 2.300 178.904 176.600 0.007 0.000 1.012 62 E CA 2.686 59.075 56.400 -0.019 0.000 0.812 62 E CB -0.321 29.353 29.700 -0.044 0.000 0.743 62 E HN -0.332 8.015 8.360 -0.021 0.000 0.453 63 L N -1.350 119.857 121.223 -0.027 0.000 2.017 63 L HA -0.343 nan 4.340 nan 0.000 0.208 63 L C 2.048 178.941 176.870 0.038 0.000 1.073 63 L CA 3.394 58.214 54.840 -0.032 0.000 0.745 63 L CB -0.394 41.624 42.059 -0.069 0.000 0.894 63 L HN -0.346 7.862 8.230 -0.041 -0.002 0.432 64 E N -0.182 120.027 120.200 0.016 0.000 2.038 64 E HA -0.414 nan 4.350 nan 0.000 0.195 64 E C 2.531 179.158 176.600 0.046 0.000 1.000 64 E CA 3.392 59.804 56.400 0.021 0.000 0.803 64 E CB 0.078 29.777 29.700 -0.003 0.000 0.750 64 E HN -0.337 8.019 8.360 -0.007 0.000 0.448 65 L N -0.572 120.676 121.223 0.041 0.000 2.013 65 L HA -0.411 nan 4.340 nan 0.000 0.212 65 L C 1.441 178.352 176.870 0.070 0.000 1.073 65 L CA 3.350 58.212 54.840 0.037 0.000 0.753 65 L CB -0.330 41.742 42.059 0.021 0.000 0.890 65 L HN 0.218 8.465 8.230 0.028 0.000 0.432 66 Y N -1.157 119.125 120.300 -0.031 0.000 2.128 66 Y HA -0.571 nan 4.550 nan 0.000 0.284 66 Y C 1.561 177.450 175.900 -0.019 0.000 1.154 66 Y CA 3.741 61.825 58.100 -0.026 0.000 1.149 66 Y CB -0.223 38.219 38.460 -0.029 0.000 0.976 66 Y HN -0.147 8.258 8.280 0.209 0.000 0.505 67 R N -1.093 119.561 120.500 0.256 0.000 2.083 67 R HA -0.475 nan 4.340 nan 0.000 0.237 67 R C 2.441 178.756 176.300 0.026 0.000 1.137 67 R CA 3.675 59.866 56.100 0.152 0.000 0.951 67 R CB -0.221 30.148 30.300 0.115 0.000 0.851 67 R HN -0.383 8.053 8.270 0.277 0.000 0.434 68 L N -2.186 119.043 121.223 0.011 0.000 1.970 68 L HA -0.355 nan 4.340 nan 0.000 0.212 68 L C 3.164 180.004 176.870 -0.050 0.000 1.071 68 L CA 3.148 57.978 54.840 -0.016 0.000 0.751 68 L CB -0.641 41.411 42.059 -0.012 0.000 0.889 68 L HN -0.309 7.941 8.230 0.033 0.000 0.432 69 Q N -1.469 118.283 119.800 -0.080 0.000 2.170 69 Q HA -0.312 nan 4.340 nan 0.000 0.203 69 Q C 2.163 178.068 176.000 -0.159 0.000 0.976 69 Q CA 2.781 58.517 55.803 -0.113 0.000 0.858 69 Q CB -0.045 28.617 28.738 -0.127 0.000 0.907 69 Q HN -0.490 7.739 8.270 -0.068 0.000 0.433 70 R N -3.823 116.533 120.500 -0.240 0.000 2.334 70 R HA 0.018 nan 4.340 nan 0.000 0.216 70 R C -0.052 176.175 176.300 -0.122 0.000 0.905 70 R CA -0.240 55.704 56.100 -0.260 0.000 1.064 70 R CB 0.618 30.584 30.300 -0.556 0.000 1.046 70 R HN -0.111 8.001 8.270 -0.263 0.000 0.508 71 R N -3.507 116.950 120.500 -0.071 0.000 4.000 71 R HA -0.376 nan 4.340 nan 0.000 0.348 71 R C -1.665 174.643 176.300 0.013 0.000 1.204 71 R CA 1.126 57.213 56.100 -0.021 0.000 0.987 71 R CB -1.532 28.755 30.300 -0.023 0.000 1.446 71 R HN -0.288 7.779 8.270 -0.078 0.156 0.555 72 V N -3.767 116.166 119.914 0.033 0.000 3.147 72 V HA 0.201 nan 4.120 nan 0.000 0.306 72 V C -2.044 174.152 176.094 0.170 0.000 1.209 72 V CA -2.265 60.088 62.300 0.088 0.000 1.023 72 V CB 3.601 35.471 31.823 0.079 0.000 1.059 72 V HN -0.487 7.644 8.190 0.007 0.062 0.435 73 N N 3.006 121.809 118.700 0.173 0.000 2.525 73 N HA 0.070 nan 4.740 nan 0.000 0.271 73 N C -0.987 174.637 175.510 0.190 0.000 1.194 73 N CA 0.308 53.468 53.050 0.184 0.000 0.964 73 N CB 0.625 39.219 38.487 0.178 0.000 1.126 73 N HN 0.027 8.497 8.380 0.149 0.000 0.452 74 M N 1.942 121.577 119.600 0.058 0.000 2.200 74 M HA 0.203 nan 4.480 nan 0.000 0.355 74 M C -1.866 174.371 176.300 -0.105 0.000 1.283 74 M CA -1.672 53.504 55.300 -0.207 0.000 1.124 74 M CB 0.673 32.826 32.600 -0.746 0.000 1.625 74 M HN 0.114 8.419 8.290 0.026 0.000 0.463 75 P HA 0.051 nan 4.420 nan 0.000 0.267 75 P C -0.132 177.094 177.300 -0.123 0.000 1.200 75 P CA -0.458 62.613 63.100 -0.049 0.000 0.772 75 P CB 0.598 32.272 31.700 -0.044 0.000 0.855 76 I N 2.869 123.389 120.570 -0.084 0.000 2.163 76 I HA -0.506 nan 4.170 nan 0.000 0.243 76 I C 1.753 177.590 176.117 -0.467 0.000 1.085 76 I CA 3.084 64.285 61.300 -0.166 0.000 1.347 76 I CB -0.723 37.305 38.000 0.046 0.000 1.044 76 I HN -0.073 8.355 8.210 0.012 -0.211 0.408 77 E N 0.592 120.490 120.200 -0.502 0.000 2.085 77 E HA -0.481 nan 4.350 nan 0.000 0.194 77 E C 1.473 177.817 176.600 -0.427 0.000 0.994 77 E CA 3.750 59.773 56.400 -0.629 0.000 0.801 77 E CB -0.647 28.883 29.700 -0.284 0.000 0.743 77 E HN 0.078 8.218 8.360 -0.367 0.000 0.453 78 A N -1.274 121.377 122.820 -0.282 0.000 1.883 78 A HA -0.244 nan 4.320 nan 0.000 0.217 78 A C 1.940 179.364 177.584 -0.267 0.000 1.186 78 A CA 3.101 55.003 52.037 -0.226 0.000 0.624 78 A CB -0.916 17.968 19.000 -0.193 0.000 0.822 78 A HN -0.062 7.838 8.150 -0.247 0.102 0.444 79 V N -1.127 118.608 119.914 -0.299 0.000 2.343 79 V HA -0.444 nan 4.120 nan 0.000 0.247 79 V C 1.321 177.256 176.094 -0.265 0.000 1.051 79 V CA 2.937 65.075 62.300 -0.269 0.000 1.036 79 V CB -0.909 30.777 31.823 -0.228 0.000 0.654 79 V HN 0.035 8.047 8.190 -0.296 0.000 0.451 80 A N -1.536 121.052 122.820 -0.386 0.000 1.865 80 A HA -0.410 nan 4.320 nan 0.000 0.217 80 A C 1.944 179.387 177.584 -0.235 0.000 1.191 80 A CA 3.879 55.685 52.037 -0.385 0.000 0.623 80 A CB -0.899 17.620 19.000 -0.801 0.000 0.826 80 A HN 0.419 8.211 8.150 -0.491 0.064 0.444 81 T N 2.852 117.268 114.554 -0.230 0.000 2.665 81 T HA -0.363 nan 4.350 nan 0.000 0.268 81 T C 1.705 176.341 174.700 -0.107 0.000 1.035 81 T CA 4.717 66.736 62.100 -0.135 0.000 1.151 81 T CB -0.565 68.231 68.868 -0.119 0.000 0.862 81 T HN 0.219 8.171 8.240 -0.300 0.107 0.438 82 L N 1.578 122.726 121.223 -0.125 0.000 1.990 82 L HA -0.320 nan 4.340 nan 0.000 0.213 82 L C 1.249 178.066 176.870 -0.088 0.000 1.072 82 L CA 3.369 58.149 54.840 -0.100 0.000 0.755 82 L CB -0.447 41.538 42.059 -0.123 0.000 0.889 82 L HN -0.130 8.006 8.230 -0.157 0.000 0.432 83 L N -2.238 118.923 121.223 -0.104 0.000 2.042 83 L HA -0.441 nan 4.340 nan 0.000 0.210 83 L C 1.920 178.749 176.870 -0.068 0.000 1.076 83 L CA 2.800 57.585 54.840 -0.092 0.000 0.749 83 L CB -1.394 40.605 42.059 -0.099 0.000 0.893 83 L HN -0.104 8.049 8.230 -0.129 0.000 0.432 84 S N -0.692 114.970 115.700 -0.063 0.000 2.359 84 S HA -0.504 nan 4.470 nan 0.000 0.222 84 S C 2.009 176.591 174.600 -0.030 0.000 1.038 84 S CA 4.144 62.321 58.200 -0.039 0.000 1.051 84 S CB -0.271 62.907 63.200 -0.036 0.000 0.944 84 S HN 0.377 8.576 8.310 -0.081 0.063 0.433 85 N N 1.560 120.239 118.700 -0.035 0.000 2.094 85 N HA -0.386 nan 4.740 nan 0.000 0.191 85 N C 2.514 178.017 175.510 -0.011 0.000 1.023 85 N CA 3.617 56.654 53.050 -0.023 0.000 0.857 85 N CB -0.025 38.446 38.487 -0.026 0.000 1.013 85 N HN 0.134 8.486 8.380 -0.047 0.000 0.426 86 M N -0.327 119.261 119.600 -0.019 0.000 2.065 86 M HA -0.472 nan 4.480 nan 0.000 0.259 86 M C 1.944 178.270 176.300 0.042 0.000 1.071 86 M CA 4.259 59.560 55.300 0.001 0.000 1.109 86 M CB 0.135 32.709 32.600 -0.043 0.000 1.313 86 M HN -0.048 8.156 8.290 -0.036 0.064 0.408 87 L N -3.447 117.787 121.223 0.019 0.000 2.046 87 L HA -0.323 nan 4.340 nan 0.000 0.208 87 L C 2.727 179.628 176.870 0.052 0.000 1.077 87 L CA 2.899 57.781 54.840 0.070 0.000 0.747 87 L CB -0.559 41.518 42.059 0.030 0.000 0.896 87 L HN 0.014 8.232 8.230 -0.020 0.000 0.432 88 N N -0.853 117.851 118.700 0.007 0.000 2.142 88 N HA -0.342 nan 4.740 nan 0.000 0.186 88 N C 2.180 177.671 175.510 -0.032 0.000 1.023 88 N CA 3.232 56.265 53.050 -0.029 0.000 0.852 88 N CB 0.021 38.487 38.487 -0.034 0.000 0.998 88 N HN 0.067 8.447 8.380 0.001 0.000 0.424 89 Q N -0.908 118.893 119.800 0.001 0.000 2.443 89 Q HA -0.169 nan 4.340 nan 0.000 0.213 89 Q C 0.547 176.562 176.000 0.025 0.000 0.982 89 Q CA 2.385 58.196 55.803 0.012 0.000 0.894 89 Q CB 0.292 29.047 28.738 0.028 0.000 0.947 89 Q HN -0.389 7.887 8.270 0.010 0.000 0.480 90 V N -1.744 118.190 119.914 0.033 0.000 3.078 90 V HA 0.339 nan 4.120 nan 0.000 0.344 90 V C -0.035 176.052 176.094 -0.012 0.000 1.409 90 V CA -1.329 60.993 62.300 0.036 0.000 1.146 90 V CB -0.068 31.804 31.823 0.083 0.000 1.126 90 V HN -0.632 7.413 8.190 0.043 0.171 0.513 91 K N 2.881 123.220 120.400 -0.102 0.000 2.173 91 K HA -0.332 nan 4.320 nan 0.000 0.207 91 K C 0.481 176.972 176.600 -0.181 0.000 1.046 91 K CA 3.052 59.218 56.287 -0.201 0.000 0.929 91 K CB -0.530 31.742 32.500 -0.380 0.000 0.720 91 K HN 0.094 8.181 8.250 -0.109 0.097 0.453 92 Y N -4.098 116.204 120.300 0.003 0.000 2.529 92 Y HA -0.038 nan 4.550 nan 0.000 0.290 92 Y C -0.163 175.725 175.900 -0.021 0.000 1.177 92 Y CA 0.542 58.638 58.100 -0.007 0.000 1.305 92 Y CB 0.046 38.503 38.460 -0.004 0.000 1.047 92 Y HN -0.538 7.666 8.280 -0.074 0.031 0.522 93 M N -1.407 118.241 119.600 0.081 0.000 4.568 93 M HA 0.173 nan 4.480 nan 0.000 0.533 93 M C -2.583 173.671 176.300 -0.076 0.000 2.143 93 M CA -1.055 54.246 55.300 0.002 0.000 0.483 93 M CB 2.115 34.707 32.600 -0.012 0.000 1.438 93 M HN -0.118 8.031 8.290 0.046 0.169 0.591 94 P HA -0.052 nan 4.420 nan 0.000 0.270 94 P C -1.531 175.704 177.300 -0.108 0.000 1.227 94 P CA -0.109 62.966 63.100 -0.042 0.000 0.788 94 P CB 0.540 32.244 31.700 0.007 0.000 0.926 95 Y N -1.111 119.186 120.300 -0.005 0.000 2.539 95 Y HA -0.051 nan 4.550 nan 0.000 0.352 95 Y C 0.237 176.132 175.900 -0.008 0.000 1.004 95 Y CA -0.309 57.784 58.100 -0.011 0.000 1.278 95 Y CB 0.039 38.489 38.460 -0.017 0.000 1.136 95 Y HN 0.162 8.591 8.280 0.248 0.000 0.528 96 M N 6.266 125.913 119.600 0.078 0.000 3.070 96 M HA -0.029 nan 4.480 nan 0.000 0.275 96 M C -1.707 174.636 176.300 0.073 0.000 1.510 96 M CA 0.911 56.247 55.300 0.060 0.000 1.608 96 M CB -1.980 30.638 32.600 0.029 0.000 1.266 96 M HN 0.274 8.788 8.290 0.027 -0.208 0.514 97 V N 2.626 122.589 119.914 0.082 0.000 3.206 97 V HA 0.690 nan 4.120 nan 0.000 0.305 97 V C -2.941 173.184 176.094 0.052 0.000 1.257 97 V CA -2.050 60.289 62.300 0.066 0.000 1.057 97 V CB 4.916 36.780 31.823 0.069 0.000 1.075 97 V HN 0.183 8.411 8.190 0.088 0.014 0.443 98 Q N 1.197 121.024 119.800 0.046 0.000 2.294 98 Q HA 0.527 nan 4.340 nan 0.000 0.264 98 Q C -1.804 174.225 176.000 0.047 0.000 0.992 98 Q CA -0.915 54.914 55.803 0.043 0.000 0.747 98 Q CB 3.036 31.800 28.738 0.043 0.000 1.262 98 Q HN 0.312 8.611 8.270 0.049 0.000 0.452 99 L N 4.287 125.536 121.223 0.043 0.000 2.334 99 L HA 0.754 nan 4.340 nan 0.000 0.272 99 L C -1.961 174.945 176.870 0.061 0.000 1.020 99 L CA -1.264 53.604 54.840 0.048 0.000 0.812 99 L CB 2.925 44.999 42.059 0.025 0.000 1.264 99 L HN 0.225 8.478 8.230 0.038 0.000 0.439 100 L N 1.306 122.572 121.223 0.073 0.000 2.409 100 L HA 0.735 nan 4.340 nan 0.000 0.272 100 L C -2.559 174.371 176.870 0.100 0.000 0.980 100 L CA -0.761 54.132 54.840 0.087 0.000 0.826 100 L CB 3.573 45.677 42.059 0.075 0.000 1.268 100 L HN -0.058 8.217 8.230 0.075 0.000 0.407 101 V N 7.346 127.336 119.914 0.128 0.000 2.483 101 V HA 0.814 nan 4.120 nan 0.000 0.297 101 V C -2.382 173.826 176.094 0.190 0.000 1.027 101 V CA -2.393 59.982 62.300 0.125 0.000 0.855 101 V CB 3.776 35.635 31.823 0.061 0.000 0.995 101 V HN 0.878 9.163 8.190 0.159 0.000 0.424 102 G N 6.938 115.843 108.800 0.175 0.000 2.569 102 G HA2 0.930 nan 3.960 nan 0.000 0.300 102 G HA3 0.930 nan 3.960 nan 0.000 0.300 102 G C -2.678 172.342 174.900 0.200 0.000 1.269 102 G CA -1.569 43.654 45.100 0.206 0.000 0.959 102 G HN 0.691 9.074 8.290 0.155 0.000 0.478 103 G N -1.738 107.193 108.800 0.217 0.000 2.340 103 G HA2 0.600 nan 3.960 nan 0.000 0.299 103 G HA3 0.600 nan 3.960 nan 0.000 0.299 103 G C -3.567 171.444 174.900 0.184 0.000 1.291 103 G CA 0.641 45.865 45.100 0.206 0.000 0.841 103 G HN 0.574 8.906 8.290 0.235 0.099 0.500 104 I N -0.853 119.810 120.570 0.154 0.000 2.563 104 I HA 0.503 nan 4.170 nan 0.000 0.285 104 I C -2.409 173.723 176.117 0.025 0.000 1.123 104 I CA -1.947 59.388 61.300 0.058 0.000 1.059 104 I CB 1.943 39.934 38.000 -0.014 0.000 1.229 104 I HN -0.405 7.918 8.210 0.188 0.000 0.442 105 D N 7.413 127.862 120.400 0.083 0.000 3.016 105 D HA 0.038 nan 4.640 nan 0.000 0.237 105 D C 0.720 177.018 176.300 -0.003 0.000 1.275 105 D CA 0.670 54.700 54.000 0.050 0.000 1.231 105 D CB -0.538 40.339 40.800 0.127 0.000 0.924 105 D HN 0.163 8.622 8.370 0.148 0.000 0.200 106 T N -1.030 113.556 114.554 0.053 0.000 3.035 106 T HA -0.001 nan 4.350 nan 0.000 0.268 106 T C -0.253 174.440 174.700 -0.013 0.000 1.109 106 T CA 1.023 63.137 62.100 0.023 0.000 1.119 106 T CB -0.145 68.760 68.868 0.060 0.000 0.900 106 T HN 0.041 8.347 8.240 0.111 0.000 0.503 107 A N 0.072 122.863 122.820 -0.048 0.000 2.601 107 A HA 0.463 nan 4.320 nan 0.000 0.291 107 A C -3.475 173.864 177.584 -0.409 0.000 1.075 107 A CA -1.567 50.355 52.037 -0.191 0.000 0.671 107 A CB 0.902 19.791 19.000 -0.185 0.000 1.277 107 A HN -0.406 8.002 8.150 0.013 -0.250 0.417 108 P HA 0.510 nan 4.420 nan 0.000 0.272 108 P C -1.536 175.438 177.300 -0.544 0.000 1.230 108 P CA 0.224 63.157 63.100 -0.279 0.000 0.788 108 P CB 0.568 32.194 31.700 -0.123 0.000 0.949 109 H N -2.341 116.792 119.070 0.106 0.000 3.064 109 H HA 0.323 nan 4.556 nan 0.000 0.352 109 H C -2.110 173.315 175.328 0.162 0.000 1.260 109 H CA -0.647 55.492 56.048 0.151 0.000 1.160 109 H CB 4.096 34.071 29.762 0.355 0.000 1.879 109 H HN 0.881 9.211 8.280 0.084 0.000 0.544 110 V N 1.387 121.423 119.914 0.204 0.000 2.653 110 V HA 0.513 nan 4.120 nan 0.000 0.298 110 V C -2.637 173.446 176.094 -0.017 0.000 1.097 110 V CA -0.719 61.670 62.300 0.149 0.000 0.908 110 V CB 2.294 34.144 31.823 0.044 0.000 1.024 110 V HN 0.584 8.778 8.190 0.007 0.000 0.435 111 F N 8.376 128.344 119.950 0.030 0.000 2.495 111 F HA 0.822 nan 4.527 nan 0.000 0.327 111 F C -1.671 174.132 175.800 0.005 0.000 1.103 111 F CA -2.680 55.324 58.000 0.006 0.000 0.949 111 F CB 3.640 42.634 39.000 -0.010 0.000 1.142 111 F HN 1.203 9.689 8.300 0.494 0.110 0.457 112 S N 1.742 117.524 115.700 0.137 0.000 2.480 112 S HA 0.738 nan 4.470 nan 0.000 0.286 112 S C -1.541 173.117 174.600 0.096 0.000 1.180 112 S CA -1.519 56.734 58.200 0.090 0.000 1.075 112 S CB 0.746 63.972 63.200 0.043 0.000 0.996 112 S HN 1.015 9.271 8.310 0.086 0.106 0.487 113 I N 6.247 126.861 120.570 0.074 0.000 2.582 113 I HA 0.690 nan 4.170 nan 0.000 0.292 113 I C -1.959 174.179 176.117 0.035 0.000 1.066 113 I CA -2.521 58.810 61.300 0.051 0.000 1.053 113 I CB 2.878 40.899 38.000 0.035 0.000 1.241 113 I HN 0.538 8.790 8.210 0.070 0.000 0.421 114 D N 4.243 124.657 120.400 0.025 0.000 2.384 114 D HA 0.576 nan 4.640 nan 0.000 0.250 114 D C 0.432 176.744 176.300 0.021 0.000 1.029 114 D CA -1.600 52.413 54.000 0.021 0.000 0.990 114 D CB 1.590 42.397 40.800 0.012 0.000 1.175 114 D HN 0.402 8.785 8.370 0.023 0.000 0.532 115 A N -2.016 120.821 122.820 0.028 0.000 2.186 115 A HA -0.200 nan 4.320 nan 0.000 0.219 115 A C 0.445 178.044 177.584 0.025 0.000 1.159 115 A CA 2.425 54.488 52.037 0.043 0.000 0.680 115 A CB -0.661 18.369 19.000 0.050 0.000 0.787 115 A HN 0.531 8.697 8.150 0.027 0.000 0.467 116 A N -5.175 117.645 122.820 -0.000 0.000 2.423 116 A HA 0.196 nan 4.320 nan 0.000 0.246 116 A C 0.286 177.855 177.584 -0.026 0.000 1.278 116 A CA -0.905 51.114 52.037 -0.029 0.000 0.903 116 A CB 0.126 19.099 19.000 -0.045 0.000 0.997 116 A HN -0.413 7.934 8.150 0.002 -0.196 0.510 117 G N -0.991 107.805 108.800 -0.008 0.000 2.143 117 G HA2 -0.270 nan 3.960 nan 0.000 0.249 117 G HA3 -0.270 nan 3.960 nan 0.000 0.249 117 G C -0.235 174.661 174.900 -0.006 0.000 0.981 117 G CA 0.079 45.173 45.100 -0.010 0.000 0.665 117 G HN -0.039 8.093 8.290 0.003 0.160 0.528 118 G N -0.692 108.108 108.800 -0.001 0.000 2.364 118 G HA2 0.101 nan 3.960 nan 0.000 0.267 118 G HA3 0.101 nan 3.960 nan 0.000 0.267 118 G C -2.474 172.441 174.900 0.025 0.000 1.233 118 G CA -0.431 44.673 45.100 0.006 0.000 0.885 118 G HN -0.432 8.075 8.290 -0.002 -0.219 0.490 119 S N 2.779 118.504 115.700 0.041 0.000 2.500 119 S HA 0.775 nan 4.470 nan 0.000 0.301 119 S C -1.332 173.333 174.600 0.110 0.000 1.092 119 S CA -1.608 56.646 58.200 0.090 0.000 1.030 119 S CB 1.713 64.966 63.200 0.089 0.000 1.031 119 S HN -0.123 8.206 8.310 0.032 0.000 0.483 120 V N 4.522 124.510 119.914 0.123 0.000 2.891 120 V HA 0.375 nan 4.120 nan 0.000 0.304 120 V C -2.724 173.308 176.094 -0.104 0.000 1.171 120 V CA -0.684 61.634 62.300 0.029 0.000 0.943 120 V CB 4.302 36.117 31.823 -0.014 0.000 1.037 120 V HN 0.759 9.034 8.190 0.141 0.000 0.427 121 E N 7.075 127.069 120.200 -0.342 0.000 2.216 121 E HA 0.691 nan 4.350 nan 0.000 0.279 121 E C -1.842 174.540 176.600 -0.364 0.000 0.997 121 E CA -0.731 55.237 56.400 -0.720 0.000 0.817 121 E CB 2.167 31.147 29.700 -1.199 0.000 1.096 121 E HN 0.247 8.467 8.360 -0.233 0.000 0.393 122 D N 5.346 125.560 120.400 -0.309 0.000 2.636 122 D HA 0.220 nan 4.640 nan 0.000 0.275 122 D C -0.145 176.036 176.300 -0.199 0.000 1.130 122 D CA -1.668 52.192 54.000 -0.234 0.000 1.031 122 D CB 3.129 43.773 40.800 -0.259 0.000 1.451 122 D HN -0.081 8.080 8.370 -0.349 0.000 0.505 123 I N -4.754 115.712 120.570 -0.175 0.000 3.684 123 I HA 0.082 nan 4.170 nan 0.000 0.304 123 I C -2.006 174.081 176.117 -0.049 0.000 1.278 123 I CA 0.713 61.981 61.300 -0.054 0.000 1.272 123 I CB -0.200 37.857 38.000 0.096 0.000 1.029 123 I HN 0.148 8.223 8.210 -0.226 0.000 0.458 124 Y N -6.438 113.723 120.300 -0.232 0.000 2.721 124 Y HA 0.326 nan 4.550 nan 0.000 0.357 124 Y C -2.972 172.797 175.900 -0.218 0.000 1.183 124 Y CA -1.540 56.382 58.100 -0.297 0.000 1.231 124 Y CB 1.659 39.785 38.460 -0.556 0.000 1.390 124 Y HN -1.018 6.957 8.280 -0.411 0.058 0.488 125 A N 0.129 122.854 122.820 -0.158 0.000 2.599 125 A HA 0.284 nan 4.320 nan 0.000 0.294 125 A C -2.944 174.534 177.584 -0.177 0.000 1.055 125 A CA 0.490 52.404 52.037 -0.205 0.000 0.683 125 A CB 3.512 22.480 19.000 -0.053 0.000 1.278 125 A HN 0.416 8.532 8.150 -0.057 0.000 0.412 126 S N -1.389 114.154 115.700 -0.261 0.000 2.689 126 S HA 0.791 nan 4.470 nan 0.000 0.306 126 S C -0.831 173.835 174.600 0.110 0.000 1.104 126 S CA -2.067 56.072 58.200 -0.101 0.000 0.973 126 S CB 1.642 64.719 63.200 -0.205 0.000 1.121 126 S HN -0.450 7.679 8.310 -0.302 0.000 0.523 127 T N 2.785 117.388 114.554 0.082 0.000 2.868 127 T HA 0.526 nan 4.350 nan 0.000 0.306 127 T C -1.960 172.785 174.700 0.075 0.000 1.224 127 T CA -0.606 61.550 62.100 0.093 0.000 1.012 127 T CB 2.338 71.249 68.868 0.072 0.000 1.221 127 T HN 0.290 8.559 8.240 0.047 0.000 0.499 128 G N 4.665 113.506 108.800 0.067 0.000 2.592 128 G HA2 -0.290 nan 3.960 nan 0.000 0.684 128 G HA3 -0.290 nan 3.960 nan 0.000 0.684 128 G C -0.358 174.574 174.900 0.053 0.000 1.291 128 G CA 0.054 45.189 45.100 0.057 0.000 0.891 128 G HN -0.306 8.212 8.290 0.066 -0.189 0.544 129 S N 3.488 119.220 115.700 0.053 0.000 2.392 129 S HA -0.290 nan 4.470 nan 0.000 0.232 129 S C 1.241 175.879 174.600 0.063 0.000 1.041 129 S CA 2.707 60.939 58.200 0.054 0.000 1.026 129 S CB -0.129 63.111 63.200 0.066 0.000 0.845 129 S HN 0.175 8.518 8.310 0.054 0.000 0.465 130 G N -1.451 107.410 108.800 0.102 0.000 3.371 130 G HA2 0.284 nan 3.960 nan 0.000 0.248 130 G HA3 0.284 nan 3.960 nan 0.000 0.248 130 G C 0.602 175.568 174.900 0.110 0.000 1.161 130 G CA -0.607 44.593 45.100 0.168 0.000 0.796 130 G HN -0.657 7.673 8.290 0.096 0.018 0.539 131 S N 3.307 119.051 115.700 0.074 0.000 2.369 131 S HA -0.219 nan 4.470 nan 0.000 0.225 131 S C -0.695 174.030 174.600 0.208 0.000 1.043 131 S CA 5.620 63.917 58.200 0.161 0.000 1.074 131 S CB -2.137 61.185 63.200 0.203 0.000 0.962 131 S HN 0.127 8.300 8.310 0.057 0.172 0.433 132 P HA -0.227 nan 4.420 nan 0.000 0.215 132 P C 1.604 178.898 177.300 -0.011 0.000 1.163 132 P CA 2.895 65.940 63.100 -0.092 0.000 0.894 132 P CB -0.252 31.224 31.700 -0.373 0.000 0.791 133 F N -4.205 115.812 119.950 0.111 0.000 2.043 133 F HA -0.355 nan 4.527 nan 0.000 0.297 133 F C 2.287 178.135 175.800 0.080 0.000 1.121 133 F CA 2.821 60.868 58.000 0.079 0.000 1.199 133 F CB -1.382 37.650 39.000 0.052 0.000 0.968 133 F HN -0.810 7.137 8.300 -0.587 0.000 0.478 134 V N -0.709 119.361 119.914 0.260 0.000 2.332 134 V HA -0.495 nan 4.120 nan 0.000 0.248 134 V C 1.246 177.392 176.094 0.086 0.000 1.055 134 V CA 4.104 66.475 62.300 0.119 0.000 1.038 134 V CB -0.710 31.137 31.823 0.041 0.000 0.651 134 V HN -0.576 7.778 8.190 0.273 0.000 0.450 135 Y N -0.503 119.850 120.300 0.088 0.000 2.241 135 Y HA -0.441 nan 4.550 nan 0.000 0.286 135 Y C 2.179 178.138 175.900 0.099 0.000 1.166 135 Y CA 4.418 62.579 58.100 0.103 0.000 1.203 135 Y CB -0.773 37.721 38.460 0.057 0.000 0.977 135 Y HN 0.698 8.971 8.280 0.265 0.166 0.529 136 G N -1.295 107.643 108.800 0.230 0.000 2.434 136 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 0.839 175.809 174.900 0.117 0.000 1.202 136 G CA 1.846 47.048 45.100 0.169 0.000 0.788 136 G HN 0.060 8.352 8.290 0.238 0.141 0.539 137 V N 0.960 120.931 119.914 0.094 0.000 2.392 137 V HA -0.324 nan 4.120 nan 0.000 0.249 137 V C 1.435 177.537 176.094 0.012 0.000 1.059 137 V CA 2.790 65.118 62.300 0.047 0.000 1.051 137 V CB -0.684 31.159 31.823 0.033 0.000 0.658 137 V HN -0.584 7.679 8.190 0.121 0.000 0.455 138 L N 0.617 121.829 121.223 -0.018 0.000 1.994 138 L HA -0.368 nan 4.340 nan 0.000 0.208 138 L C 2.022 178.842 176.870 -0.083 0.000 1.071 138 L CA 3.347 58.101 54.840 -0.142 0.000 0.745 138 L CB -0.935 40.960 42.059 -0.273 0.000 0.892 138 L HN 0.335 8.562 8.230 0.009 0.009 0.431 139 E N -1.359 118.884 120.200 0.072 0.000 2.265 139 E HA -0.298 nan 4.350 nan 0.000 0.196 139 E C 1.887 178.540 176.600 0.088 0.000 0.996 139 E CA 2.517 59.005 56.400 0.147 0.000 0.832 139 E CB -0.464 29.358 29.700 0.202 0.000 0.756 139 E HN -0.037 8.289 8.360 0.125 0.109 0.491 140 S N -1.751 113.983 115.700 0.057 0.000 2.421 140 S HA -0.039 nan 4.470 nan 0.000 0.224 140 S C 1.315 175.923 174.600 0.015 0.000 1.035 140 S CA 2.180 60.403 58.200 0.038 0.000 0.953 140 S CB 0.729 63.951 63.200 0.038 0.000 0.810 140 S HN -0.413 7.768 8.310 0.055 0.162 0.497 141 Q N -2.412 117.389 119.800 0.001 0.000 2.164 141 Q HA 0.104 nan 4.340 nan 0.000 0.226 141 Q C -0.625 175.351 176.000 -0.042 0.000 0.813 141 Q CA -0.380 55.411 55.803 -0.020 0.000 0.978 141 Q CB 2.702 31.429 28.738 -0.019 0.000 1.149 141 Q HN -0.212 8.059 8.270 0.002 0.000 0.489 142 Y N 1.697 121.898 120.300 -0.166 0.000 2.425 142 Y HA -0.202 nan 4.550 nan 0.000 0.331 142 Y C -1.332 174.489 175.900 -0.130 0.000 1.157 142 Y CA 1.069 59.039 58.100 -0.216 0.000 1.372 142 Y CB 0.630 38.812 38.460 -0.464 0.000 1.253 142 Y HN -0.430 7.866 8.280 0.028 0.000 0.536 143 S N 7.598 122.648 115.700 -1.083 0.000 2.614 143 S HA 0.280 nan 4.470 nan 0.000 0.275 143 S C 0.166 174.211 174.600 -0.924 0.000 1.161 143 S CA -2.071 55.644 58.200 -0.809 0.000 0.969 143 S CB 1.664 64.646 63.200 -0.363 0.000 1.059 143 S HN -0.204 7.509 8.310 -0.995 0.000 0.482 144 E N 6.616 126.396 120.200 -0.699 0.000 2.396 144 E HA -0.305 nan 4.350 nan 0.000 0.200 144 E C 0.772 177.275 176.600 -0.162 0.000 1.023 144 E CA 2.117 58.345 56.400 -0.287 0.000 0.857 144 E CB -0.846 28.823 29.700 -0.052 0.000 0.775 144 E HN 0.666 8.673 8.360 -0.588 0.000 0.525 145 K N -2.012 118.279 120.400 -0.182 0.000 2.596 145 K HA -0.038 nan 4.320 nan 0.000 0.211 145 K C -0.183 176.354 176.600 -0.105 0.000 1.046 145 K CA -0.854 55.367 56.287 -0.110 0.000 1.202 145 K CB -0.728 31.716 32.500 -0.094 0.000 0.925 145 K HN -0.837 7.199 8.250 -0.242 0.069 0.486 146 M N -0.425 119.102 119.600 -0.122 0.000 2.283 146 M HA 0.020 nan 4.480 nan 0.000 0.314 146 M C -0.170 176.105 176.300 -0.042 0.000 1.153 146 M CA -0.012 55.237 55.300 -0.085 0.000 1.084 146 M CB 1.737 34.282 32.600 -0.092 0.000 1.468 146 M HN -0.724 7.369 8.290 -0.159 0.102 0.474 147 T N -2.851 111.684 114.554 -0.032 0.000 2.927 147 T HA 0.322 nan 4.350 nan 0.000 0.281 147 T C 0.808 175.501 174.700 -0.011 0.000 0.998 147 T CA -1.873 60.215 62.100 -0.020 0.000 1.019 147 T CB 2.319 71.174 68.868 -0.020 0.000 1.061 147 T HN -0.023 8.479 8.240 -0.036 -0.284 0.518 148 V N 0.892 120.801 119.914 -0.008 0.000 2.688 148 V HA -0.176 nan 4.120 nan 0.000 0.256 148 V C 0.969 177.056 176.094 -0.011 0.000 1.084 148 V CA 3.205 65.501 62.300 -0.007 0.000 1.103 148 V CB -0.299 31.519 31.823 -0.008 0.000 0.688 148 V HN 0.405 8.589 8.190 -0.009 0.000 0.480 149 D N -1.121 119.271 120.400 -0.013 0.000 2.162 149 D HA -0.134 nan 4.640 nan 0.000 0.205 149 D C 1.844 178.135 176.300 -0.016 0.000 0.964 149 D CA 3.759 57.750 54.000 -0.015 0.000 0.847 149 D CB 0.255 41.046 40.800 -0.015 0.000 0.988 149 D HN -0.473 7.847 8.370 -0.014 0.042 0.480 150 E N 0.341 120.531 120.200 -0.017 0.000 2.058 150 E HA -0.380 nan 4.350 nan 0.000 0.194 150 E C 2.319 178.912 176.600 -0.013 0.000 0.997 150 E CA 2.666 59.054 56.400 -0.020 0.000 0.801 150 E CB -0.110 29.572 29.700 -0.029 0.000 0.746 150 E HN -0.287 8.062 8.360 -0.018 0.000 0.450 151 G N -1.047 107.751 108.800 -0.004 0.000 2.514 151 G HA2 -0.365 nan 3.960 nan 0.000 0.217 151 G HA3 -0.365 nan 3.960 nan 0.000 0.217 151 G C 0.728 175.625 174.900 -0.005 0.000 1.198 151 G CA 2.124 47.230 45.100 0.011 0.000 0.780 151 G HN 0.202 8.492 8.290 -0.005 -0.002 0.565 152 V N 1.949 121.856 119.914 -0.013 0.000 2.439 152 V HA -0.475 nan 4.120 nan 0.000 0.253 152 V C 1.506 177.587 176.094 -0.020 0.000 1.074 152 V CA 2.905 65.192 62.300 -0.021 0.000 1.076 152 V CB -0.319 31.488 31.823 -0.026 0.000 0.664 152 V HN -0.543 7.640 8.190 -0.012 0.000 0.461 153 D N 0.073 120.462 120.400 -0.017 0.000 2.085 153 D HA -0.243 nan 4.640 nan 0.000 0.199 153 D C 1.928 178.218 176.300 -0.017 0.000 0.981 153 D CA 4.031 58.021 54.000 -0.017 0.000 0.834 153 D CB -0.212 40.578 40.800 -0.017 0.000 0.992 153 D HN -0.581 7.686 8.370 -0.016 0.094 0.457 154 L N 0.280 121.494 121.223 -0.015 0.000 2.034 154 L HA -0.448 nan 4.340 nan 0.000 0.217 154 L C 1.689 178.546 176.870 -0.022 0.000 1.077 154 L CA 3.364 58.195 54.840 -0.016 0.000 0.769 154 L CB -0.418 41.638 42.059 -0.005 0.000 0.890 154 L HN 0.066 8.289 8.230 -0.013 0.000 0.435 155 V N -0.941 118.958 119.914 -0.025 0.000 2.287 155 V HA -0.541 nan 4.120 nan 0.000 0.248 155 V C 2.068 178.148 176.094 -0.024 0.000 1.053 155 V CA 4.767 67.049 62.300 -0.031 0.000 1.027 155 V CB -0.871 30.933 31.823 -0.032 0.000 0.646 155 V HN 0.029 8.204 8.190 -0.019 0.004 0.447 156 I N -1.880 118.677 120.570 -0.021 0.000 2.208 156 I HA -0.644 nan 4.170 nan 0.000 0.245 156 I C 2.001 178.109 176.117 -0.015 0.000 1.097 156 I CA 4.087 65.376 61.300 -0.018 0.000 1.363 156 I CB -0.647 37.342 38.000 -0.018 0.000 1.051 156 I HN -0.530 7.600 8.210 -0.022 0.067 0.413 157 R N -1.186 119.305 120.500 -0.015 0.000 2.070 157 R HA -0.419 nan 4.340 nan 0.000 0.232 157 R C 2.161 178.457 176.300 -0.007 0.000 1.138 157 R CA 3.693 59.786 56.100 -0.012 0.000 0.936 157 R CB -0.469 29.824 30.300 -0.012 0.000 0.839 157 R HN 0.055 8.235 8.270 -0.017 0.080 0.429 158 A N 0.096 122.912 122.820 -0.007 0.000 1.869 158 A HA -0.309 nan 4.320 nan 0.000 0.218 158 A C 2.247 179.842 177.584 0.020 0.000 1.203 158 A CA 3.138 55.178 52.037 0.005 0.000 0.638 158 A CB -0.890 18.100 19.000 -0.017 0.000 0.831 158 A HN 0.163 8.304 8.150 -0.015 0.000 0.450 159 I N -2.901 117.674 120.570 0.009 0.000 2.286 159 I HA -0.602 nan 4.170 nan 0.000 0.248 159 I C 2.192 178.318 176.117 0.013 0.000 1.115 159 I CA 4.001 65.312 61.300 0.018 0.000 1.392 159 I CB -0.340 37.663 38.000 0.006 0.000 1.065 159 I HN -0.139 8.068 8.210 -0.004 0.000 0.418 160 S N 0.201 115.901 115.700 -0.001 0.000 2.368 160 S HA -0.389 nan 4.470 nan 0.000 0.225 160 S C 1.721 176.307 174.600 -0.022 0.000 1.030 160 S CA 4.241 62.434 58.200 -0.011 0.000 0.999 160 S CB -0.506 62.685 63.200 -0.015 0.000 0.844 160 S HN -0.194 8.047 8.310 -0.004 0.067 0.459 161 A N 0.672 123.482 122.820 -0.017 0.000 1.841 161 A HA -0.299 nan 4.320 nan 0.000 0.216 161 A C 2.087 179.627 177.584 -0.073 0.000 1.199 161 A CA 2.879 54.893 52.037 -0.039 0.000 0.621 161 A CB -0.894 18.107 19.000 0.000 0.000 0.835 161 A HN 0.195 8.156 8.150 -0.004 0.187 0.445 162 A N -1.782 121.052 122.820 0.023 0.000 1.958 162 A HA -0.390 nan 4.320 nan 0.000 0.221 162 A C 2.027 179.613 177.584 0.003 0.000 1.178 162 A CA 3.025 55.121 52.037 0.099 0.000 0.642 162 A CB -0.852 18.270 19.000 0.203 0.000 0.816 162 A HN 0.210 8.394 8.150 0.057 0.000 0.453 163 K N -3.864 116.529 120.400 -0.011 0.000 2.209 163 K HA -0.353 nan 4.320 nan 0.000 0.204 163 K C 1.876 178.440 176.600 -0.061 0.000 1.048 163 K CA 2.786 59.062 56.287 -0.017 0.000 0.940 163 K CB -0.348 32.145 32.500 -0.011 0.000 0.729 163 K HN -0.051 7.989 8.250 -0.001 0.210 0.451 164 Q N -3.097 116.632 119.800 -0.119 0.000 2.096 164 Q HA -0.123 nan 4.340 nan 0.000 0.197 164 Q C 2.133 178.002 176.000 -0.219 0.000 0.964 164 Q CA 1.988 57.702 55.803 -0.148 0.000 0.838 164 Q CB 0.274 28.922 28.738 -0.150 0.000 0.906 164 Q HN -0.195 7.855 8.270 -0.119 0.148 0.444 165 R N -3.328 116.916 120.500 -0.427 0.000 2.334 165 R HA 0.161 nan 4.340 nan 0.000 0.216 165 R C -0.833 175.346 176.300 -0.201 0.000 0.905 165 R CA -0.824 54.941 56.100 -0.559 0.000 1.064 165 R CB 0.598 30.042 30.300 -1.428 0.000 1.046 165 R HN -0.665 7.310 8.270 -0.491 0.000 0.508 166 D N -1.280 119.102 120.400 -0.030 0.000 2.421 166 D HA 0.239 nan 4.640 nan 0.000 0.254 166 D C 0.060 176.411 176.300 0.085 0.000 1.238 166 D CA -1.097 52.999 54.000 0.159 0.000 0.919 166 D CB 1.247 42.241 40.800 0.323 0.000 1.152 166 D HN -0.729 7.586 8.370 -0.093 0.000 0.552 167 S N 5.750 121.492 115.700 0.069 0.000 2.493 167 S HA -0.287 nan 4.470 nan 0.000 0.243 167 S C 1.388 176.023 174.600 0.059 0.000 0.991 167 S CA 2.398 60.629 58.200 0.051 0.000 0.957 167 S CB -0.111 63.117 63.200 0.047 0.000 0.756 167 S HN 0.616 8.973 8.310 0.079 0.000 0.521 168 A N 1.504 124.368 122.820 0.073 0.000 2.067 168 A HA -0.049 nan 4.320 nan 0.000 0.217 168 A C 0.195 177.816 177.584 0.062 0.000 1.156 168 A CA 1.166 53.243 52.037 0.067 0.000 0.683 168 A CB 0.145 19.188 19.000 0.072 0.000 0.808 168 A HN -0.316 8.115 8.150 0.090 -0.227 0.455 169 S N -2.740 112.999 115.700 0.066 0.000 2.593 169 S HA 0.234 nan 4.470 nan 0.000 0.297 169 S C -1.392 173.232 174.600 0.040 0.000 1.112 169 S CA -0.222 58.011 58.200 0.056 0.000 1.043 169 S CB 1.888 65.130 63.200 0.070 0.000 1.054 169 S HN -0.328 7.869 8.310 0.073 0.157 0.516 170 G N -0.742 108.077 108.800 0.031 0.000 2.320 170 G HA2 -0.052 nan 3.960 nan 0.000 0.296 170 G HA3 -0.052 nan 3.960 nan 0.000 0.296 170 G C -2.344 172.567 174.900 0.018 0.000 1.306 170 G CA 0.312 45.426 45.100 0.022 0.000 0.836 170 G HN -0.084 8.500 8.290 0.031 -0.275 0.517 171 G N -3.830 104.979 108.800 0.015 0.000 2.760 171 G HA2 -0.359 nan 3.960 nan 0.000 0.246 171 G HA3 -0.359 nan 3.960 nan 0.000 0.246 171 G C -1.584 173.319 174.900 0.004 0.000 1.359 171 G CA -0.322 44.785 45.100 0.012 0.000 0.861 171 G HN -0.160 8.139 8.290 0.014 0.000 0.541 172 M N 0.071 119.672 119.600 0.001 0.000 2.269 172 M HA -0.066 nan 4.480 nan 0.000 0.350 172 M C -0.750 175.544 176.300 -0.011 0.000 1.429 172 M CA 0.321 55.618 55.300 -0.005 0.000 1.063 172 M CB 0.498 33.094 32.600 -0.006 0.000 1.841 172 M HN 0.213 8.505 8.290 0.004 0.000 0.455 173 I N 5.970 126.533 120.570 -0.012 0.000 2.428 173 I HA 0.135 nan 4.170 nan 0.000 0.289 173 I C -1.347 174.755 176.117 -0.024 0.000 1.019 173 I CA -1.567 59.723 61.300 -0.017 0.000 1.351 173 I CB 1.084 39.076 38.000 -0.014 0.000 1.412 173 I HN 0.036 8.240 8.210 -0.011 0.000 0.513 174 D N 6.206 126.586 120.400 -0.033 0.000 2.738 174 D HA 0.267 nan 4.640 nan 0.000 0.237 174 D C -2.699 173.571 176.300 -0.049 0.000 1.123 174 D CA -1.461 52.514 54.000 -0.040 0.000 0.856 174 D CB 3.310 44.084 40.800 -0.043 0.000 1.552 174 D HN 0.299 8.648 8.370 -0.034 0.000 0.480 175 V N -0.638 119.242 119.914 -0.056 0.000 3.001 175 V HA 0.891 nan 4.120 nan 0.000 0.314 175 V C -2.260 173.767 176.094 -0.113 0.000 1.099 175 V CA -2.889 59.368 62.300 -0.072 0.000 0.989 175 V CB 3.795 35.582 31.823 -0.061 0.000 1.040 175 V HN 0.211 8.370 8.190 -0.053 0.000 0.434 176 A N 4.635 127.356 122.820 -0.165 0.000 2.381 176 A HA 0.850 nan 4.320 nan 0.000 0.299 176 A C -3.084 174.323 177.584 -0.295 0.000 1.049 176 A CA -1.502 50.334 52.037 -0.334 0.000 0.715 176 A CB 3.191 21.841 19.000 -0.583 0.000 1.222 176 A HN 0.529 8.602 8.150 -0.130 0.000 0.428 177 V N 4.190 123.942 119.914 -0.269 0.000 2.513 177 V HA 0.980 nan 4.120 nan 0.000 0.299 177 V C -2.513 173.482 176.094 -0.166 0.000 1.035 177 V CA -2.898 59.307 62.300 -0.158 0.000 0.889 177 V CB 3.189 34.959 31.823 -0.088 0.000 0.988 177 V HN 0.752 8.769 8.190 -0.289 0.000 0.440 178 I N 7.699 128.229 120.570 -0.066 0.000 2.447 178 I HA 0.833 nan 4.170 nan 0.000 0.287 178 I C -3.004 173.158 176.117 0.074 0.000 1.023 178 I CA -1.839 59.484 61.300 0.038 0.000 1.083 178 I CB 2.576 40.668 38.000 0.153 0.000 1.245 178 I HN 0.866 9.052 8.210 -0.039 0.000 0.434 179 T N 7.593 122.207 114.554 0.099 0.000 2.906 179 T HA 0.628 nan 4.350 nan 0.000 0.295 179 T C -0.494 174.263 174.700 0.094 0.000 1.075 179 T CA -1.863 60.277 62.100 0.066 0.000 1.005 179 T CB 2.939 71.830 68.868 0.039 0.000 1.136 179 T HN 0.586 8.801 8.240 0.127 0.101 0.498 180 R N 3.726 124.219 120.500 -0.013 0.000 2.096 180 R HA -0.268 nan 4.340 nan 0.000 0.235 180 R C 1.304 177.633 176.300 0.048 0.000 1.127 180 R CA 2.855 58.888 56.100 -0.112 0.000 0.968 180 R CB -0.197 29.998 30.300 -0.176 0.000 0.861 180 R HN 0.669 8.920 8.270 -0.031 0.000 0.440 181 K N -0.418 120.012 120.400 0.050 0.000 1.978 181 K HA -0.274 nan 4.320 nan 0.000 0.214 181 K C 0.735 177.400 176.600 0.108 0.000 1.049 181 K CA 2.376 58.702 56.287 0.065 0.000 0.939 181 K CB -0.471 32.051 32.500 0.038 0.000 0.721 181 K HN -0.599 7.648 8.250 0.026 0.018 0.441 182 D N -4.985 115.482 120.400 0.111 0.000 2.379 182 D HA 0.072 nan 4.640 nan 0.000 0.208 182 D C 0.197 176.587 176.300 0.150 0.000 1.065 182 D CA 0.148 54.212 54.000 0.107 0.000 0.848 182 D CB 0.674 41.511 40.800 0.063 0.000 0.949 182 D HN -0.154 8.274 8.370 0.096 0.000 0.509 183 G N -0.699 108.259 108.800 0.263 0.000 2.584 183 G HA2 -0.390 nan 3.960 nan 0.000 0.229 183 G HA3 -0.390 nan 3.960 nan 0.000 0.229 183 G C -1.692 173.356 174.900 0.246 0.000 1.320 183 G CA -0.292 45.002 45.100 0.324 0.000 0.891 183 G HN -0.085 8.229 8.290 0.272 0.138 0.573 184 Y N 3.210 123.551 120.300 0.068 0.000 2.486 184 Y HA 0.251 nan 4.550 nan 0.000 0.348 184 Y C -1.140 174.776 175.900 0.026 0.000 1.000 184 Y CA 0.187 58.319 58.100 0.053 0.000 1.253 184 Y CB 0.094 38.575 38.460 0.036 0.000 1.140 184 Y HN -0.546 7.869 8.280 0.225 0.000 0.526 185 V N 9.064 128.891 119.914 -0.145 0.000 2.487 185 V HA 0.422 nan 4.120 nan 0.000 0.298 185 V C -2.717 173.226 176.094 -0.252 0.000 1.028 185 V CA -2.238 60.004 62.300 -0.097 0.000 0.860 185 V CB 3.898 35.702 31.823 -0.032 0.000 0.991 185 V HN 0.837 8.878 8.190 -0.248 0.000 0.427 186 Q N 6.934 126.651 119.800 -0.138 0.000 2.322 186 Q HA 0.246 nan 4.340 nan 0.000 0.256 186 Q C -0.219 175.740 176.000 -0.069 0.000 0.960 186 Q CA -0.864 54.860 55.803 -0.131 0.000 0.934 186 Q CB 0.996 29.730 28.738 -0.007 0.000 1.200 186 Q HN 0.272 8.536 8.270 -0.010 0.000 0.435 187 L N 8.858 130.033 121.223 -0.080 0.000 2.514 187 L HA -0.062 nan 4.340 nan 0.000 0.280 187 L C -1.507 175.344 176.870 -0.031 0.000 1.223 187 L CA -0.207 54.604 54.840 -0.050 0.000 0.864 187 L CB -0.452 41.577 42.059 -0.051 0.000 1.118 187 L HN -0.044 8.122 8.230 -0.107 0.000 0.494 188 P HA 0.047 nan 4.420 nan 0.000 0.271 188 P C 0.587 177.879 177.300 -0.014 0.000 1.226 188 P CA -0.399 62.694 63.100 -0.013 0.000 0.765 188 P CB 0.884 32.579 31.700 -0.009 0.000 0.835 189 T N 5.546 120.093 114.554 -0.012 0.000 2.649 189 T HA -0.449 nan 4.350 nan 0.000 0.268 189 T C 1.467 176.161 174.700 -0.010 0.000 1.036 189 T CA 4.600 66.693 62.100 -0.012 0.000 1.157 189 T CB -0.570 68.294 68.868 -0.008 0.000 0.861 189 T HN 0.618 8.853 8.240 -0.009 0.000 0.445 190 D N -1.435 118.960 120.400 -0.008 0.000 2.104 190 D HA -0.344 nan 4.640 nan 0.000 0.194 190 D C 1.994 178.289 176.300 -0.009 0.000 0.994 190 D CA 3.907 57.903 54.000 -0.007 0.000 0.830 190 D CB -1.163 39.634 40.800 -0.005 0.000 0.959 190 D HN 0.522 8.888 8.370 -0.007 0.000 0.452 191 Q N 0.649 120.443 119.800 -0.011 0.000 2.096 191 Q HA -0.302 nan 4.340 nan 0.000 0.204 191 Q C 2.581 178.572 176.000 -0.015 0.000 0.982 191 Q CA 2.773 58.568 55.803 -0.013 0.000 0.850 191 Q CB -0.117 28.612 28.738 -0.015 0.000 0.901 191 Q HN -0.585 7.678 8.270 -0.011 0.000 0.422 192 I N -0.490 120.070 120.570 -0.017 0.000 2.142 192 I HA -0.575 nan 4.170 nan 0.000 0.240 192 I C 1.594 177.702 176.117 -0.015 0.000 1.078 192 I CA 4.031 65.320 61.300 -0.018 0.000 1.343 192 I CB 0.076 38.063 38.000 -0.021 0.000 1.046 192 I HN -0.262 7.855 8.210 -0.017 0.083 0.405 193 E N -0.810 119.383 120.200 -0.013 0.000 2.209 193 E HA -0.458 nan 4.350 nan 0.000 0.196 193 E C 2.395 178.989 176.600 -0.010 0.000 0.993 193 E CA 3.076 59.470 56.400 -0.010 0.000 0.819 193 E CB -0.701 28.994 29.700 -0.008 0.000 0.745 193 E HN 0.046 8.399 8.360 -0.012 0.000 0.477 194 S N 1.637 117.331 115.700 -0.010 0.000 2.343 194 S HA -0.323 nan 4.470 nan 0.000 0.219 194 S C 2.021 176.614 174.600 -0.011 0.000 1.033 194 S CA 3.566 61.761 58.200 -0.010 0.000 1.014 194 S CB -0.262 62.932 63.200 -0.009 0.000 0.915 194 S HN 0.320 8.520 8.310 -0.010 0.103 0.435 195 R N 0.616 121.109 120.500 -0.012 0.000 2.127 195 R HA -0.319 nan 4.340 nan 0.000 0.238 195 R C 2.823 179.115 176.300 -0.013 0.000 1.134 195 R CA 3.262 59.354 56.100 -0.013 0.000 0.975 195 R CB -0.227 30.064 30.300 -0.015 0.000 0.865 195 R HN -0.557 7.705 8.270 -0.013 0.000 0.447 196 I N 0.005 120.568 120.570 -0.013 0.000 2.099 196 I HA -0.569 nan 4.170 nan 0.000 0.239 196 I C 1.373 177.484 176.117 -0.011 0.000 1.066 196 I CA 4.046 65.339 61.300 -0.012 0.000 1.324 196 I CB -0.416 37.577 38.000 -0.011 0.000 1.037 196 I HN -0.067 8.050 8.210 -0.013 0.085 0.401 197 R N -0.744 119.750 120.500 -0.010 0.000 2.097 197 R HA -0.433 nan 4.340 nan 0.000 0.236 197 R C 2.546 178.840 176.300 -0.009 0.000 1.135 197 R CA 3.664 59.759 56.100 -0.009 0.000 0.934 197 R CB -0.322 29.973 30.300 -0.008 0.000 0.846 197 R HN -0.120 8.144 8.270 -0.010 0.000 0.431 198 K N 0.370 120.764 120.400 -0.010 0.000 2.074 198 K HA -0.236 nan 4.320 nan 0.000 0.209 198 K C 1.743 178.336 176.600 -0.011 0.000 1.048 198 K CA 2.810 59.092 56.287 -0.010 0.000 0.926 198 K CB -0.232 32.262 32.500 -0.010 0.000 0.713 198 K HN 0.006 8.144 8.250 -0.010 0.106 0.444 199 L N -3.182 118.035 121.223 -0.011 0.000 2.551 199 L HA -0.090 nan 4.340 nan 0.000 0.228 199 L C 0.567 177.430 176.870 -0.012 0.000 1.153 199 L CA 0.482 55.315 54.840 -0.012 0.000 0.851 199 L CB 0.241 42.292 42.059 -0.013 0.000 0.959 199 L HN -0.177 7.856 8.230 -0.012 0.190 0.451 200 G N -2.649 106.144 108.800 -0.011 0.000 2.147 200 G HA2 -0.400 nan 3.960 nan 0.000 0.244 200 G HA3 -0.400 nan 3.960 nan 0.000 0.244 200 G C -0.299 174.594 174.900 -0.013 0.000 1.005 200 G CA 0.468 45.561 45.100 -0.011 0.000 0.713 200 G HN -0.330 7.760 8.290 -0.011 0.194 0.515 201 L N -2.044 119.172 121.223 -0.013 0.000 2.642 201 L HA 0.117 nan 4.340 nan 0.000 0.229 201 L C -0.746 176.116 176.870 -0.014 0.000 1.179 201 L CA -0.085 54.747 54.840 -0.014 0.000 0.834 201 L CB 1.025 43.076 42.059 -0.014 0.000 1.515 201 L HN -0.488 7.702 8.230 -0.012 0.033 0.512 202 I N -0.929 119.632 120.570 -0.015 0.000 2.827 202 I HA 0.125 nan 4.170 nan 0.000 0.298 202 I C -1.433 174.677 176.117 -0.012 0.000 1.235 202 I CA -0.733 60.559 61.300 -0.013 0.000 1.021 202 I CB 2.337 40.328 38.000 -0.015 0.000 1.259 202 I HN 0.015 8.216 8.210 -0.016 0.000 0.427 203 L N 0.000 121.218 121.223 -0.009 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 203 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 203 L HN 0.000 8.225 8.230 -0.008 0.000 0.502