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 3k8e_1_C DATA FIRST_RESID 2 DATA SEQUENCE SFVVIIPARY ASTRLPGKPL VDINGKPMIV HVLERARESG AERIIVATDH DATA SEQUENCE EDVARAVEAA GGEVCMTRAD HQSGTERLAE VVEKCAFSDD TVIVNVQGDE DATA SEQUENCE PMIPATIIRQ VADNLAQRQV GMATLAVPIH NAEEAFNPNA VKVVLDAEGY DATA SEQUENCE ALYFSRATIP WDRDRFAEGL ETVGDNFLRH LGIYGYRAGF IRRYVNWQPS DATA SEQUENCE PLEHIEMLEQ LRVLWYGEKI HVAVAQEVPG TGVDTPEDLE RVRA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.717 174.600 0.196 0.000 1.055 2 S CA 0.000 58.277 58.200 0.128 0.000 1.107 2 S CB 0.000 63.322 63.200 0.203 0.000 0.593 3 F N 1.258 121.174 119.950 -0.056 0.000 2.613 3 F HA 0.950 5.478 4.527 0.002 0.000 0.314 3 F C -1.433 174.308 175.800 -0.098 0.000 1.075 3 F CA -1.078 56.873 58.000 -0.082 0.000 0.945 3 F CB 1.458 40.419 39.000 -0.064 0.000 1.310 3 F HN 0.097 nan 8.300 nan 0.000 0.467 4 V N 2.840 122.672 119.914 -0.137 0.000 2.604 4 V HA 0.562 4.683 4.120 0.002 0.000 0.305 4 V C -0.771 175.290 176.094 -0.056 0.000 1.043 4 V CA -0.869 61.294 62.300 -0.227 0.000 0.888 4 V CB 1.850 33.423 31.823 -0.417 0.000 0.995 4 V HN 0.774 nan 8.190 nan 0.000 0.429 5 V N 6.131 126.016 119.914 -0.049 0.000 2.435 5 V HA 0.536 4.657 4.120 0.002 0.000 0.290 5 V C -0.279 175.856 176.094 0.067 0.000 1.030 5 V CA -0.355 61.975 62.300 0.051 0.000 0.881 5 V CB 1.669 33.522 31.823 0.051 0.000 0.983 5 V HN 0.655 nan 8.190 nan 0.000 0.445 6 I N 5.949 126.579 120.570 0.100 0.000 2.436 6 I HA 0.501 4.672 4.170 0.002 0.000 0.289 6 I C -0.719 175.464 176.117 0.110 0.000 1.010 6 I CA -0.379 60.992 61.300 0.118 0.000 1.098 6 I CB 1.978 40.070 38.000 0.153 0.000 1.266 6 I HN 0.429 nan 8.210 nan 0.000 0.434 7 I N 8.266 128.894 120.570 0.097 0.000 2.371 7 I HA 0.286 4.457 4.170 0.002 0.000 0.282 7 I C -2.291 173.883 176.117 0.094 0.000 1.031 7 I CA -1.762 59.592 61.300 0.090 0.000 1.180 7 I CB 1.357 39.402 38.000 0.075 0.000 1.336 7 I HN 0.275 nan 8.210 nan 0.000 0.467 8 P HA 0.183 nan 4.420 nan 0.000 0.266 8 P C -0.192 177.168 177.300 0.101 0.000 1.586 8 P CA -0.250 62.911 63.100 0.102 0.000 1.088 8 P CB 0.729 32.492 31.700 0.106 0.000 1.584 9 A N 5.371 128.252 122.820 0.101 0.000 2.476 9 A HA 0.102 4.423 4.320 0.002 0.000 0.275 9 A C 0.914 178.571 177.584 0.122 0.000 1.133 9 A CA -0.434 51.663 52.037 0.100 0.000 0.797 9 A CB -0.297 18.766 19.000 0.105 0.000 1.081 9 A HN 0.552 nan 8.150 nan 0.000 0.510 10 R N 3.741 124.301 120.500 0.100 0.000 2.296 10 R HA 0.120 4.461 4.340 0.002 0.000 0.323 10 R C -0.284 176.067 176.300 0.085 0.000 1.067 10 R CA -0.068 56.098 56.100 0.109 0.000 0.946 10 R CB 0.145 30.494 30.300 0.083 0.000 0.991 10 R HN 0.762 nan 8.270 nan 0.000 0.448 11 Y N 4.048 124.336 120.300 -0.020 0.000 2.134 11 Y HA 0.116 4.666 4.550 0.001 0.000 0.283 11 Y C 0.987 176.826 175.900 -0.102 0.000 1.108 11 Y CA 1.634 59.650 58.100 -0.140 0.000 1.096 11 Y CB 0.044 38.247 38.460 -0.429 0.000 1.005 11 Y HN 0.773 nan 8.280 nan 0.000 0.487 12 A N 0.874 123.782 122.820 0.146 0.000 2.410 12 A HA 0.402 4.723 4.320 0.002 0.000 0.292 12 A C -0.203 177.378 177.584 -0.005 0.000 1.232 12 A CA 0.414 52.495 52.037 0.072 0.000 0.893 12 A CB -0.454 18.629 19.000 0.138 0.000 1.131 12 A HN 0.254 nan 8.150 nan 0.000 0.530 13 S N 2.243 117.908 115.700 -0.059 0.000 2.521 13 S HA 0.591 5.062 4.470 0.002 0.000 0.295 13 S C 0.079 174.655 174.600 -0.040 0.000 1.098 13 S CA -0.484 57.689 58.200 -0.044 0.000 0.999 13 S CB 0.915 64.081 63.200 -0.055 0.000 1.034 13 S HN 0.700 nan 8.310 nan 0.000 0.483 14 T N 5.143 119.683 114.554 -0.023 0.000 2.901 14 T HA 0.294 4.645 4.350 0.002 0.000 0.301 14 T C 1.074 175.760 174.700 -0.024 0.000 1.012 14 T CA 0.178 62.266 62.100 -0.019 0.000 1.135 14 T CB 0.549 69.410 68.868 -0.011 0.000 0.936 14 T HN 0.922 nan 8.240 nan 0.000 0.539 15 R N -1.140 119.345 120.500 -0.025 0.000 3.653 15 R HA -0.232 4.109 4.340 0.002 0.000 0.485 15 R C 0.331 176.612 176.300 -0.033 0.000 0.840 15 R CA 1.686 57.772 56.100 -0.024 0.000 1.409 15 R CB -2.577 27.713 30.300 -0.016 0.000 2.089 15 R HN 0.552 nan 8.270 nan 0.000 0.482 16 L N -0.464 120.731 121.223 -0.047 0.000 3.277 16 L HA 0.842 5.183 4.340 0.002 0.000 0.178 16 L C -0.836 175.982 176.870 -0.087 0.000 1.384 16 L CA 1.640 56.441 54.840 -0.065 0.000 1.254 16 L CB -1.227 40.786 42.059 -0.076 0.000 1.593 16 L HN 0.826 nan 8.230 nan 0.000 0.748 17 P HA 0.515 nan 4.420 nan 0.000 0.136 17 P C 0.648 177.782 177.300 -0.276 0.000 1.154 17 P CA 0.722 63.721 63.100 -0.168 0.000 0.982 17 P CB -1.657 29.991 31.700 -0.086 0.000 1.290 18 G N 2.348 110.800 108.800 -0.580 0.000 2.272 18 G HA2 -0.112 3.849 3.960 0.002 0.000 0.280 18 G HA3 -0.112 3.849 3.960 0.002 0.000 0.280 18 G C 1.054 175.614 174.900 -0.566 0.000 1.067 18 G CA 1.118 45.673 45.100 -0.909 0.000 0.902 18 G HN 1.271 nan 8.290 nan 0.000 0.500 19 K N 0.826 120.936 120.400 -0.484 0.000 2.001 19 K HA -0.086 4.235 4.320 0.002 0.000 0.214 19 K C 0.377 176.881 176.600 -0.160 0.000 1.050 19 K CA 2.170 58.316 56.287 -0.236 0.000 0.934 19 K CB -0.557 31.844 32.500 -0.165 0.000 0.718 19 K HN 0.403 nan 8.250 nan 0.000 0.443 20 P HA -0.137 nan 4.420 nan 0.000 0.221 20 P C 0.601 177.886 177.300 -0.025 0.000 1.145 20 P CA 1.011 64.088 63.100 -0.039 0.000 0.795 20 P CB 0.076 31.788 31.700 0.020 0.000 0.775 21 L N -1.440 119.747 121.223 -0.060 0.000 2.628 21 L HA 0.099 4.440 4.340 0.002 0.000 0.229 21 L C 0.515 177.370 176.870 -0.026 0.000 1.137 21 L CA -0.279 54.548 54.840 -0.021 0.000 0.909 21 L CB -0.764 41.299 42.059 0.007 0.000 1.137 21 L HN -0.276 nan 8.230 nan 0.000 0.470 22 V N 0.877 120.768 119.914 -0.038 0.000 2.485 22 V HA -0.051 4.070 4.120 0.002 0.000 0.287 22 V C 0.432 176.534 176.094 0.013 0.000 1.022 22 V CA -0.543 61.743 62.300 -0.023 0.000 1.067 22 V CB 0.670 32.473 31.823 -0.032 0.000 0.967 22 V HN 0.301 nan 8.190 nan 0.000 0.479 23 D N 5.066 125.475 120.400 0.016 0.000 2.458 23 D HA 0.158 4.799 4.640 0.002 0.000 0.243 23 D C -0.241 176.096 176.300 0.061 0.000 1.146 23 D CA 0.331 54.353 54.000 0.036 0.000 0.877 23 D CB 0.407 41.221 40.800 0.023 0.000 1.176 23 D HN 0.472 nan 8.370 nan 0.000 0.461 24 I N 3.929 124.574 120.570 0.126 0.000 2.595 24 I HA 0.208 4.379 4.170 0.002 0.000 0.275 24 I C -0.362 175.875 176.117 0.200 0.000 1.092 24 I CA -0.680 60.703 61.300 0.139 0.000 1.145 24 I CB 0.449 38.518 38.000 0.115 0.000 1.276 24 I HN 0.474 nan 8.210 nan 0.000 0.497 25 N N 4.567 123.327 118.700 0.100 0.000 2.771 25 N HA -0.169 4.572 4.740 0.002 0.000 0.249 25 N C 0.844 176.405 175.510 0.086 0.000 1.069 25 N CA 0.971 54.071 53.050 0.083 0.000 0.688 25 N CB -0.950 37.583 38.487 0.077 0.000 0.928 25 N HN 1.089 nan 8.380 nan 0.000 0.551 26 G N -0.993 107.841 108.800 0.056 0.000 2.176 26 G HA2 -0.316 3.645 3.960 0.002 0.000 0.253 26 G HA3 -0.316 3.645 3.960 0.002 0.000 0.253 26 G C -0.082 174.815 174.900 -0.006 0.000 0.979 26 G CA 0.873 45.987 45.100 0.025 0.000 0.641 26 G HN 0.533 nan 8.290 nan 0.000 0.530 27 K N 0.501 120.893 120.400 -0.013 0.000 2.502 27 K HA 0.528 4.849 4.320 0.002 0.000 0.257 27 K C -2.949 173.594 176.600 -0.095 0.000 0.938 27 K CA -2.097 54.106 56.287 -0.139 0.000 0.819 27 K CB 3.325 35.583 32.500 -0.403 0.000 1.333 27 K HN -0.028 nan 8.250 nan 0.000 0.434 28 P HA 0.102 nan 4.420 nan 0.000 0.277 28 P C 0.459 177.767 177.300 0.013 0.000 1.240 28 P CA -0.399 62.692 63.100 -0.015 0.000 0.798 28 P CB 0.742 32.435 31.700 -0.013 0.000 0.979 29 M N 2.269 121.927 119.600 0.097 0.000 2.103 29 M HA -0.245 4.236 4.480 0.002 0.000 0.255 29 M C 1.646 178.007 176.300 0.102 0.000 1.074 29 M CA 2.132 57.522 55.300 0.149 0.000 1.090 29 M CB -0.581 32.064 32.600 0.074 0.000 1.325 29 M HN 0.247 nan 8.290 nan 0.000 0.403 30 I N -0.189 120.410 120.570 0.048 0.000 2.208 30 I HA -0.226 3.945 4.170 0.002 0.000 0.245 30 I C 1.986 178.117 176.117 0.024 0.000 1.097 30 I CA 1.355 62.680 61.300 0.041 0.000 1.363 30 I CB -0.427 37.596 38.000 0.039 0.000 1.051 30 I HN 0.148 nan 8.210 nan 0.000 0.413 31 V N 0.649 120.546 119.914 -0.028 0.000 2.343 31 V HA -0.305 3.816 4.120 0.002 0.000 0.247 31 V C 2.561 178.612 176.094 -0.072 0.000 1.051 31 V CA 1.998 64.252 62.300 -0.077 0.000 1.036 31 V CB -1.103 30.630 31.823 -0.150 0.000 0.654 31 V HN 0.472 nan 8.190 nan 0.000 0.451 32 H N -0.196 118.880 119.070 0.011 0.000 2.319 32 H HA -0.120 4.437 4.556 0.002 0.000 0.299 32 H C 2.393 177.728 175.328 0.011 0.000 1.092 32 H CA 1.988 58.041 56.048 0.009 0.000 1.302 32 H CB -0.402 29.363 29.762 0.005 0.000 1.373 32 H HN 0.333 nan 8.280 nan 0.000 0.497 33 V N 1.421 121.415 119.914 0.134 0.000 2.427 33 V HA -0.213 3.908 4.120 0.002 0.000 0.248 33 V C 2.749 178.880 176.094 0.062 0.000 1.051 33 V CA 1.364 63.714 62.300 0.084 0.000 1.048 33 V CB -0.751 31.113 31.823 0.067 0.000 0.666 33 V HN 0.197 nan 8.190 nan 0.000 0.456 34 L N 0.349 121.601 121.223 0.048 0.000 2.042 34 L HA -0.190 4.151 4.340 0.002 0.000 0.210 34 L C 2.319 179.207 176.870 0.029 0.000 1.076 34 L CA 2.021 56.880 54.840 0.032 0.000 0.749 34 L CB -0.569 41.500 42.059 0.017 0.000 0.893 34 L HN 0.344 nan 8.230 nan 0.000 0.432 35 E N -0.734 119.488 120.200 0.037 0.000 2.031 35 E HA -0.216 4.135 4.350 0.002 0.000 0.193 35 E C 2.214 178.840 176.600 0.043 0.000 0.994 35 E CA 1.138 57.561 56.400 0.039 0.000 0.800 35 E CB -0.104 29.631 29.700 0.059 0.000 0.752 35 E HN 0.369 nan 8.360 nan 0.000 0.447 36 R N 0.332 120.865 120.500 0.054 0.000 2.103 36 R HA -0.146 4.195 4.340 0.002 0.000 0.242 36 R C 2.187 178.514 176.300 0.045 0.000 1.142 36 R CA 1.410 57.538 56.100 0.047 0.000 0.960 36 R CB -1.041 29.287 30.300 0.046 0.000 0.858 36 R HN 0.207 nan 8.270 nan 0.000 0.439 37 A N 1.080 123.925 122.820 0.043 0.000 1.930 37 A HA -0.138 4.183 4.320 0.002 0.000 0.217 37 A C 2.297 179.889 177.584 0.013 0.000 1.175 37 A CA 1.256 53.317 52.037 0.040 0.000 0.627 37 A CB -0.344 18.677 19.000 0.036 0.000 0.815 37 A HN 0.241 nan 8.150 nan 0.000 0.443 38 R N -0.193 120.310 120.500 0.006 0.000 2.081 38 R HA -0.139 4.202 4.340 0.002 0.000 0.235 38 R C 2.012 178.311 176.300 -0.002 0.000 1.131 38 R CA 1.673 57.766 56.100 -0.011 0.000 0.960 38 R CB -0.339 29.959 30.300 -0.003 0.000 0.856 38 R HN 0.666 nan 8.270 nan 0.000 0.436 39 E N 0.234 120.445 120.200 0.018 0.000 2.267 39 E HA -0.160 4.191 4.350 0.002 0.000 0.197 39 E C 1.776 178.403 176.600 0.045 0.000 0.998 39 E CA 1.443 57.859 56.400 0.027 0.000 0.830 39 E CB -0.007 29.712 29.700 0.031 0.000 0.751 39 E HN 0.368 nan 8.360 nan 0.000 0.491 40 S N -0.660 115.080 115.700 0.068 0.000 2.555 40 S HA 0.061 4.532 4.470 0.002 0.000 0.230 40 S C 1.664 176.364 174.600 0.166 0.000 0.978 40 S CA 0.420 58.709 58.200 0.150 0.000 0.934 40 S CB 0.182 63.538 63.200 0.260 0.000 0.766 40 S HN 0.378 nan 8.310 nan 0.000 0.533 41 G N 0.798 109.614 108.800 0.028 0.000 2.143 41 G HA2 -0.092 3.869 3.960 0.002 0.000 0.249 41 G HA3 -0.092 3.869 3.960 0.002 0.000 0.249 41 G C 0.250 174.990 174.900 -0.267 0.000 0.981 41 G CA -0.051 45.029 45.100 -0.033 0.000 0.665 41 G HN 1.331 nan 8.290 nan 0.000 0.528 42 A N 0.500 123.015 122.820 -0.509 0.000 2.540 42 A HA 0.503 4.824 4.320 0.002 0.000 0.239 42 A C 1.353 178.683 177.584 -0.423 0.000 1.061 42 A CA 1.165 52.673 52.037 -0.881 0.000 0.758 42 A CB 0.205 18.813 19.000 -0.654 0.000 0.991 42 A HN 1.116 nan 8.150 nan 0.000 0.502 43 E N 1.672 121.647 120.200 -0.375 0.000 2.435 43 E HA 0.053 4.404 4.350 0.002 0.000 0.195 43 E C 0.359 176.889 176.600 -0.116 0.000 1.029 43 E CA 0.448 56.740 56.400 -0.179 0.000 0.865 43 E CB 0.235 29.861 29.700 -0.124 0.000 0.833 43 E HN 0.622 nan 8.360 nan 0.000 0.510 44 R N -0.015 120.400 120.500 -0.142 0.000 2.594 44 R HA 0.438 4.779 4.340 0.002 0.000 0.265 44 R C -1.761 174.507 176.300 -0.053 0.000 1.070 44 R CA -0.694 55.378 56.100 -0.046 0.000 0.909 44 R CB 1.735 32.067 30.300 0.053 0.000 1.243 44 R HN -0.009 nan 8.270 nan 0.000 0.455 45 I N 4.138 124.704 120.570 -0.007 0.000 2.493 45 I HA 0.383 4.554 4.170 0.002 0.000 0.279 45 I C -0.640 175.505 176.117 0.045 0.000 1.045 45 I CA -0.077 61.228 61.300 0.009 0.000 1.106 45 I CB 1.566 39.564 38.000 -0.003 0.000 1.216 45 I HN 0.390 nan 8.210 nan 0.000 0.459 46 I N 6.072 126.687 120.570 0.074 0.000 2.362 46 I HA 0.413 4.584 4.170 0.002 0.000 0.289 46 I C -0.329 175.835 176.117 0.078 0.000 0.994 46 I CA -1.047 60.304 61.300 0.085 0.000 1.158 46 I CB 1.665 39.740 38.000 0.126 0.000 1.315 46 I HN 0.108 nan 8.210 nan 0.000 0.451 47 V N 5.865 125.818 119.914 0.065 0.000 2.432 47 V HA 0.470 4.591 4.120 0.002 0.000 0.271 47 V C 0.581 176.717 176.094 0.071 0.000 1.046 47 V CA -0.427 61.914 62.300 0.069 0.000 0.945 47 V CB 1.199 33.059 31.823 0.061 0.000 0.992 47 V HN 0.832 nan 8.190 nan 0.000 0.471 48 A N 4.119 126.987 122.820 0.079 0.000 2.276 48 A HA 0.799 5.120 4.320 0.002 0.000 0.316 48 A C 0.013 177.649 177.584 0.087 0.000 1.229 48 A CA -0.301 51.781 52.037 0.075 0.000 0.851 48 A CB 1.289 20.335 19.000 0.077 0.000 1.165 48 A HN 0.818 nan 8.150 nan 0.000 0.513 49 T N 0.322 114.924 114.554 0.080 0.000 2.840 49 T HA 0.445 4.796 4.350 0.002 0.000 0.317 49 T C -1.090 173.652 174.700 0.069 0.000 1.401 49 T CA -0.020 62.145 62.100 0.109 0.000 1.028 49 T CB 1.400 70.344 68.868 0.127 0.000 1.317 49 T HN 0.671 nan 8.240 nan 0.000 0.495 50 D N 0.942 121.388 120.400 0.075 0.000 2.462 50 D HA 0.166 4.807 4.640 0.002 0.000 0.221 50 D C -0.183 175.961 176.300 -0.260 0.000 1.173 50 D CA -0.092 53.862 54.000 -0.076 0.000 0.831 50 D CB -0.165 40.570 40.800 -0.108 0.000 1.001 50 D HN 0.506 nan 8.370 nan 0.000 0.499 51 H N 0.548 119.561 119.070 -0.095 0.000 2.547 51 H HA 0.266 4.823 4.556 0.002 0.000 0.342 51 H C 0.834 176.111 175.328 -0.085 0.000 1.048 51 H CA -0.577 55.369 56.048 -0.170 0.000 1.204 51 H CB 2.049 31.586 29.762 -0.375 0.000 1.493 51 H HN -0.239 nan 8.280 nan 0.000 0.511 52 E N 2.072 122.277 120.200 0.007 0.000 2.106 52 E HA -0.157 4.194 4.350 0.002 0.000 0.192 52 E C 1.259 177.884 176.600 0.042 0.000 0.984 52 E CA 1.220 57.627 56.400 0.012 0.000 0.806 52 E CB 0.062 29.756 29.700 -0.010 0.000 0.750 52 E HN 0.791 nan 8.360 nan 0.000 0.458 53 D N 0.937 121.373 120.400 0.061 0.000 2.117 53 D HA -0.134 4.507 4.640 0.002 0.000 0.197 53 D C 2.033 178.390 176.300 0.095 0.000 0.987 53 D CA 0.913 54.960 54.000 0.078 0.000 0.829 53 D CB -0.737 40.123 40.800 0.101 0.000 0.961 53 D HN 0.059 nan 8.370 nan 0.000 0.460 54 V N 1.340 121.331 119.914 0.129 0.000 2.295 54 V HA -0.199 3.922 4.120 0.002 0.000 0.246 54 V C 2.873 179.015 176.094 0.081 0.000 1.049 54 V CA 1.838 64.213 62.300 0.125 0.000 1.024 54 V CB -1.131 30.794 31.823 0.171 0.000 0.648 54 V HN 0.409 nan 8.190 nan 0.000 0.447 55 A N 0.322 123.184 122.820 0.070 0.000 1.884 55 A HA -0.309 4.012 4.320 0.002 0.000 0.219 55 A C 2.369 179.973 177.584 0.033 0.000 1.197 55 A CA 2.428 54.491 52.037 0.045 0.000 0.637 55 A CB -0.618 18.400 19.000 0.031 0.000 0.827 55 A HN 0.531 nan 8.150 nan 0.000 0.450 56 R N -0.815 119.704 120.500 0.032 0.000 2.096 56 R HA -0.046 4.295 4.340 0.002 0.000 0.235 56 R C 2.450 178.763 176.300 0.021 0.000 1.127 56 R CA 1.121 57.235 56.100 0.023 0.000 0.968 56 R CB -0.441 29.872 30.300 0.021 0.000 0.861 56 R HN 0.547 nan 8.270 nan 0.000 0.440 57 A N 0.582 123.419 122.820 0.028 0.000 1.898 57 A HA -0.076 4.245 4.320 0.002 0.000 0.216 57 A C 2.317 179.907 177.584 0.010 0.000 1.181 57 A CA 1.100 53.148 52.037 0.018 0.000 0.620 57 A CB -0.343 18.673 19.000 0.025 0.000 0.819 57 A HN 0.102 nan 8.150 nan 0.000 0.442 58 V N 0.066 119.992 119.914 0.019 0.000 2.358 58 V HA -0.230 3.891 4.120 0.002 0.000 0.246 58 V C 2.359 178.459 176.094 0.010 0.000 1.047 58 V CA 2.213 64.522 62.300 0.015 0.000 1.035 58 V CB -0.757 31.083 31.823 0.027 0.000 0.658 58 V HN 0.636 nan 8.190 nan 0.000 0.452 59 E N 0.273 120.480 120.200 0.012 0.000 2.150 59 E HA -0.145 4.206 4.350 0.002 0.000 0.193 59 E C 2.265 178.868 176.600 0.003 0.000 0.985 59 E CA 1.153 57.558 56.400 0.008 0.000 0.814 59 E CB -0.306 29.400 29.700 0.010 0.000 0.752 59 E HN 0.599 nan 8.360 nan 0.000 0.466 60 A N 1.173 123.994 122.820 0.002 0.000 1.969 60 A HA -0.022 4.299 4.320 0.002 0.000 0.218 60 A C 2.209 179.789 177.584 -0.007 0.000 1.169 60 A CA 1.410 53.446 52.037 -0.002 0.000 0.635 60 A CB -0.270 18.729 19.000 -0.002 0.000 0.810 60 A HN 0.255 nan 8.150 nan 0.000 0.445 61 A N -1.737 121.077 122.820 -0.010 0.000 2.278 61 A HA 0.437 4.758 4.320 0.002 0.000 0.212 61 A C 1.599 179.178 177.584 -0.009 0.000 1.213 61 A CA 1.026 53.054 52.037 -0.016 0.000 0.840 61 A CB -0.923 18.061 19.000 -0.028 0.000 0.866 61 A HN 1.837 nan 8.150 nan 0.000 0.489 62 G N -1.659 107.139 108.800 -0.004 0.000 2.136 62 G HA2 -0.017 3.944 3.960 0.002 0.000 0.242 62 G HA3 -0.017 3.944 3.960 0.002 0.000 0.242 62 G C 0.549 175.450 174.900 0.002 0.000 0.989 62 G CA 0.152 45.251 45.100 -0.001 0.000 0.682 62 G HN 1.371 nan 8.290 nan 0.000 0.522 63 G N -0.622 108.180 108.800 0.004 0.000 2.389 63 G HA2 0.584 4.545 3.960 0.002 0.000 0.317 63 G HA3 0.584 4.545 3.960 0.002 0.000 0.317 63 G C -0.196 174.713 174.900 0.015 0.000 1.137 63 G CA 0.056 45.162 45.100 0.010 0.000 0.870 63 G HN 0.461 nan 8.290 nan 0.000 0.496 64 E N 0.513 120.726 120.200 0.020 0.000 2.313 64 E HA 0.406 4.757 4.350 0.002 0.000 0.276 64 E C -0.711 175.908 176.600 0.031 0.000 1.031 64 E CA -0.400 56.014 56.400 0.025 0.000 0.857 64 E CB 1.154 30.873 29.700 0.032 0.000 1.040 64 E HN 0.137 nan 8.360 nan 0.000 0.408 65 V N 4.242 124.171 119.914 0.026 0.000 2.680 65 V HA 0.295 4.416 4.120 0.002 0.000 0.309 65 V C -0.757 175.350 176.094 0.021 0.000 1.052 65 V CA -0.914 61.403 62.300 0.029 0.000 0.908 65 V CB 1.732 33.571 31.823 0.026 0.000 1.001 65 V HN 0.863 nan 8.190 nan 0.000 0.431 66 C N 7.314 126.630 119.300 0.027 0.000 2.344 66 C HA 0.604 5.065 4.460 0.002 0.000 0.326 66 C C -0.053 174.946 174.990 0.015 0.000 1.201 66 C CA -0.946 58.080 59.018 0.013 0.000 1.410 66 C CB 0.212 27.960 27.740 0.014 0.000 2.070 66 C HN 0.832 nan 8.230 nan 0.000 0.445 67 M N 5.309 124.910 119.600 0.002 0.000 2.239 67 M HA 0.298 4.779 4.480 0.002 0.000 0.348 67 M C 0.747 177.043 176.300 -0.006 0.000 1.239 67 M CA 0.719 56.017 55.300 -0.002 0.000 1.114 67 M CB 0.654 33.245 32.600 -0.016 0.000 1.641 67 M HN 0.865 nan 8.290 nan 0.000 0.453 68 T N 0.830 115.382 114.554 -0.002 0.000 2.907 68 T HA 0.692 5.043 4.350 0.002 0.000 0.290 68 T C -0.042 174.649 174.700 -0.015 0.000 1.066 68 T CA -1.199 60.899 62.100 -0.004 0.000 1.012 68 T CB 1.531 70.407 68.868 0.014 0.000 1.184 68 T HN 0.561 nan 8.240 nan 0.000 0.522 69 R N 0.185 120.674 120.500 -0.018 0.000 2.640 69 R HA 0.443 4.784 4.340 0.002 0.000 0.270 69 R C 1.556 177.844 176.300 -0.020 0.000 1.024 69 R CA 0.470 56.555 56.100 -0.024 0.000 1.085 69 R CB 0.132 30.417 30.300 -0.024 0.000 0.963 69 R HN 0.867 nan 8.270 nan 0.000 0.426 70 A N 2.596 125.395 122.820 -0.035 0.000 2.014 70 A HA -0.021 4.300 4.320 0.002 0.000 0.218 70 A C 0.938 178.526 177.584 0.006 0.000 1.163 70 A CA 1.227 53.241 52.037 -0.039 0.000 0.652 70 A CB -1.021 17.938 19.000 -0.069 0.000 0.808 70 A HN 0.913 nan 8.150 nan 0.000 0.449 71 D N -0.176 120.228 120.400 0.006 0.000 2.533 71 D HA 0.252 4.893 4.640 0.002 0.000 0.236 71 D C 0.148 176.484 176.300 0.059 0.000 1.137 71 D CA 0.378 54.394 54.000 0.028 0.000 0.867 71 D CB -0.329 40.472 40.800 0.002 0.000 1.170 71 D HN 0.611 nan 8.370 nan 0.000 0.474 72 H N 0.954 120.026 119.070 0.004 0.000 2.928 72 H HA 0.320 4.877 4.556 0.001 0.000 0.338 72 H C -0.111 175.224 175.328 0.012 0.000 1.047 72 H CA 0.776 56.834 56.048 0.016 0.000 1.435 72 H CB 0.452 30.227 29.762 0.022 0.000 1.428 72 H HN 0.537 nan 8.280 nan 0.000 0.590 73 Q N 3.078 122.585 119.800 -0.488 0.000 2.359 73 Q HA 0.284 4.625 4.340 0.002 0.000 0.274 73 Q C -0.332 175.421 176.000 -0.411 0.000 1.074 73 Q CA -1.065 54.471 55.803 -0.445 0.000 0.810 73 Q CB 2.219 30.870 28.738 -0.145 0.000 1.342 73 Q HN 0.884 nan 8.270 nan 0.000 0.427 74 S N 0.352 115.871 115.700 -0.302 0.000 2.580 74 S HA 0.102 4.573 4.470 0.002 0.000 0.261 74 S C 1.225 175.822 174.600 -0.005 0.000 1.366 74 S CA 0.222 58.378 58.200 -0.074 0.000 0.996 74 S CB 0.703 63.873 63.200 -0.049 0.000 0.902 74 S HN 0.836 nan 8.310 nan 0.000 0.566 75 G N 0.629 109.461 108.800 0.053 0.000 2.421 75 G HA2 -0.144 3.817 3.960 0.002 0.000 0.216 75 G HA3 -0.144 3.817 3.960 0.002 0.000 0.216 75 G C 1.313 176.248 174.900 0.058 0.000 1.171 75 G CA 1.199 46.344 45.100 0.075 0.000 0.775 75 G HN 0.798 nan 8.290 nan 0.000 0.543 76 T N 1.041 115.618 114.554 0.038 0.000 2.746 76 T HA -0.081 4.270 4.350 0.002 0.000 0.267 76 T C 2.122 176.806 174.700 -0.026 0.000 1.039 76 T CA 1.536 63.643 62.100 0.013 0.000 1.142 76 T CB -0.244 68.630 68.868 0.010 0.000 0.866 76 T HN 0.467 nan 8.240 nan 0.000 0.444 77 E N 0.546 120.718 120.200 -0.047 0.000 2.153 77 E HA -0.112 4.239 4.350 0.002 0.000 0.194 77 E C 2.402 178.975 176.600 -0.045 0.000 0.988 77 E CA 0.649 57.005 56.400 -0.073 0.000 0.811 77 E CB -0.084 29.553 29.700 -0.105 0.000 0.746 77 E HN 0.335 nan 8.360 nan 0.000 0.466 78 R N 0.346 120.837 120.500 -0.016 0.000 2.119 78 R HA -0.073 4.268 4.340 0.002 0.000 0.222 78 R C 2.103 178.422 176.300 0.032 0.000 1.088 78 R CA 0.454 56.559 56.100 0.010 0.000 0.984 78 R CB 0.031 30.352 30.300 0.034 0.000 0.884 78 R HN 0.086 nan 8.270 nan 0.000 0.447 79 L N 0.640 121.892 121.223 0.048 0.000 2.046 79 L HA -0.111 4.230 4.340 0.002 0.000 0.208 79 L C 2.470 179.368 176.870 0.046 0.000 1.077 79 L CA 2.002 56.888 54.840 0.076 0.000 0.747 79 L CB -0.558 41.569 42.059 0.114 0.000 0.896 79 L HN 0.226 nan 8.230 nan 0.000 0.432 80 A N -1.174 121.641 122.820 -0.009 0.000 1.933 80 A HA -0.256 4.065 4.320 0.002 0.000 0.218 80 A C 2.315 179.888 177.584 -0.019 0.000 1.175 80 A CA 1.740 53.757 52.037 -0.034 0.000 0.628 80 A CB -0.560 18.387 19.000 -0.089 0.000 0.814 80 A HN 0.499 nan 8.150 nan 0.000 0.444 81 E N -0.163 120.026 120.200 -0.018 0.000 2.085 81 E HA -0.150 4.201 4.350 0.002 0.000 0.194 81 E C 1.872 178.466 176.600 -0.010 0.000 0.994 81 E CA 1.543 57.932 56.400 -0.019 0.000 0.801 81 E CB -0.132 29.556 29.700 -0.020 0.000 0.743 81 E HN 0.352 nan 8.360 nan 0.000 0.453 82 V N 0.437 120.363 119.914 0.020 0.000 2.343 82 V HA -0.250 3.871 4.120 0.002 0.000 0.247 82 V C 2.423 178.521 176.094 0.007 0.000 1.051 82 V CA 1.417 63.734 62.300 0.028 0.000 1.036 82 V CB -0.391 31.488 31.823 0.094 0.000 0.654 82 V HN 0.200 nan 8.190 nan 0.000 0.451 83 V N -0.313 119.651 119.914 0.083 0.000 2.255 83 V HA -0.286 3.835 4.120 0.002 0.000 0.247 83 V C 2.594 178.674 176.094 -0.023 0.000 1.051 83 V CA 2.152 64.524 62.300 0.119 0.000 1.018 83 V CB -0.643 31.279 31.823 0.163 0.000 0.641 83 V HN 0.571 nan 8.190 nan 0.000 0.445 84 E N 0.130 120.314 120.200 -0.027 0.000 2.049 84 E HA -0.277 4.074 4.350 0.002 0.000 0.198 84 E C 2.328 178.875 176.600 -0.089 0.000 1.007 84 E CA 1.725 58.095 56.400 -0.050 0.000 0.809 84 E CB -0.192 29.483 29.700 -0.042 0.000 0.749 84 E HN 0.592 nan 8.360 nan 0.000 0.450 85 K N -0.316 120.025 120.400 -0.098 0.000 2.155 85 K HA -0.041 4.280 4.320 0.002 0.000 0.203 85 K C 2.165 178.654 176.600 -0.185 0.000 1.052 85 K CA 0.993 57.213 56.287 -0.112 0.000 0.948 85 K CB 0.021 32.473 32.500 -0.081 0.000 0.728 85 K HN 0.156 nan 8.250 nan 0.000 0.448 86 C N 0.330 119.440 119.300 -0.317 0.000 2.618 86 C HA 0.290 4.751 4.460 0.002 0.000 0.264 86 C C 1.027 175.671 174.990 -0.578 0.000 1.334 86 C CA -0.017 58.677 59.018 -0.540 0.000 1.731 86 C CB -0.764 26.397 27.740 -0.966 0.000 1.852 86 C HN 0.555 nan 8.230 nan 0.000 0.566 87 A N -0.033 122.563 122.820 -0.374 0.000 2.791 87 A HA -0.209 4.112 4.320 0.002 0.000 0.292 87 A C 0.019 177.521 177.584 -0.136 0.000 1.487 87 A CA 0.329 52.249 52.037 -0.195 0.000 0.760 87 A CB -2.480 16.445 19.000 -0.125 0.000 1.031 87 A HN 0.454 nan 8.150 nan 0.000 0.503 88 F N 1.191 121.149 119.950 0.014 0.000 2.518 88 F HA 0.424 4.952 4.527 0.001 0.000 0.359 88 F C 1.535 177.348 175.800 0.022 0.000 1.118 88 F CA 0.086 58.099 58.000 0.022 0.000 1.287 88 F CB 0.602 39.621 39.000 0.032 0.000 1.132 88 F HN 0.631 nan 8.300 nan 0.000 0.587 89 S N 1.096 116.936 115.700 0.234 0.000 2.584 89 S HA 0.061 4.532 4.470 0.002 0.000 0.270 89 S C 0.810 175.488 174.600 0.129 0.000 1.346 89 S CA -0.746 57.536 58.200 0.137 0.000 1.018 89 S CB 0.768 64.029 63.200 0.102 0.000 0.899 89 S HN 0.573 nan 8.310 nan 0.000 0.542 90 D N 1.324 121.781 120.400 0.095 0.000 2.149 90 D HA -0.117 4.524 4.640 0.002 0.000 0.198 90 D C 1.275 177.627 176.300 0.087 0.000 0.990 90 D CA 1.803 55.856 54.000 0.089 0.000 0.839 90 D CB -0.493 40.351 40.800 0.073 0.000 0.948 90 D HN 0.921 nan 8.370 nan 0.000 0.460 91 D N -0.472 119.973 120.400 0.074 0.000 2.336 91 D HA -0.053 4.588 4.640 0.002 0.000 0.229 91 D C -0.084 176.246 176.300 0.050 0.000 1.061 91 D CA 0.025 54.062 54.000 0.062 0.000 0.875 91 D CB -0.591 40.239 40.800 0.051 0.000 0.904 91 D HN -0.159 nan 8.370 nan 0.000 0.525 92 T N 0.502 115.083 114.554 0.045 0.000 2.888 92 T HA 0.220 4.571 4.350 0.002 0.000 0.301 92 T C 0.202 174.899 174.700 -0.005 0.000 1.001 92 T CA -0.479 61.614 62.100 -0.012 0.000 1.147 92 T CB 1.633 70.439 68.868 -0.102 0.000 0.931 92 T HN -0.088 nan 8.240 nan 0.000 0.541 93 V N 5.621 125.536 119.914 0.001 0.000 2.406 93 V HA 0.292 4.413 4.120 0.002 0.000 0.272 93 V C 0.192 176.316 176.094 0.050 0.000 1.043 93 V CA -0.593 61.733 62.300 0.043 0.000 0.915 93 V CB 0.487 32.342 31.823 0.054 0.000 0.988 93 V HN 0.688 nan 8.190 nan 0.000 0.466 94 I N 5.829 126.447 120.570 0.080 0.000 2.404 94 I HA 0.444 4.615 4.170 0.002 0.000 0.293 94 I C -0.195 175.959 176.117 0.062 0.000 0.992 94 I CA -0.583 60.774 61.300 0.095 0.000 1.149 94 I CB 1.845 39.967 38.000 0.203 0.000 1.315 94 I HN 0.229 nan 8.210 nan 0.000 0.446 95 V N 5.570 125.538 119.914 0.090 0.000 2.370 95 V HA 0.285 4.406 4.120 0.002 0.000 0.283 95 V C 0.284 176.407 176.094 0.048 0.000 1.023 95 V CA -0.780 61.529 62.300 0.014 0.000 0.857 95 V CB 1.663 33.527 31.823 0.068 0.000 0.985 95 V HN 0.665 nan 8.190 nan 0.000 0.443 96 N N 4.569 123.273 118.700 0.007 0.000 2.415 96 N HA 0.265 5.006 4.740 0.002 0.000 0.246 96 N C -0.899 174.665 175.510 0.089 0.000 1.078 96 N CA 0.055 53.169 53.050 0.107 0.000 0.942 96 N CB 1.229 39.834 38.487 0.196 0.000 1.140 96 N HN 0.414 nan 8.380 nan 0.000 0.501 97 V N 3.896 123.860 119.914 0.084 0.000 2.417 97 V HA 0.279 4.400 4.120 0.002 0.000 0.291 97 V C 0.465 176.601 176.094 0.070 0.000 1.024 97 V CA -0.805 61.531 62.300 0.060 0.000 0.861 97 V CB 1.505 33.361 31.823 0.055 0.000 0.985 97 V HN 0.591 nan 8.190 nan 0.000 0.436 98 Q N 2.065 121.899 119.800 0.057 0.000 2.454 98 Q HA 0.282 4.623 4.340 0.002 0.000 0.247 98 Q C 1.206 177.237 176.000 0.052 0.000 1.028 98 Q CA 0.475 56.314 55.803 0.061 0.000 0.910 98 Q CB 0.758 29.523 28.738 0.046 0.000 1.276 98 Q HN 0.950 nan 8.270 nan 0.000 0.489 99 G N 0.680 109.512 108.800 0.055 0.000 3.141 99 G HA2 -0.069 3.892 3.960 0.002 0.000 0.218 99 G HA3 -0.069 3.892 3.960 0.002 0.000 0.218 99 G C 0.017 174.939 174.900 0.037 0.000 1.170 99 G CA -0.016 45.114 45.100 0.051 0.000 0.769 99 G HN 0.721 nan 8.290 nan 0.000 0.546 100 D N -0.413 120.004 120.400 0.028 0.000 2.670 100 D HA 0.077 4.718 4.640 0.002 0.000 0.255 100 D C 0.061 176.367 176.300 0.010 0.000 1.286 100 D CA -0.338 53.671 54.000 0.015 0.000 0.830 100 D CB 0.010 40.815 40.800 0.008 0.000 1.065 100 D HN 0.233 nan 8.370 nan 0.000 0.486 101 E N 1.472 121.682 120.200 0.017 0.000 3.651 101 E HA 0.144 4.495 4.350 0.002 0.000 0.220 101 E C -1.989 174.620 176.600 0.014 0.000 1.222 101 E CA -1.482 54.922 56.400 0.007 0.000 1.114 101 E CB 1.706 31.408 29.700 0.002 0.000 1.278 101 E HN 0.125 nan 8.360 nan 0.000 0.412 102 P HA -0.143 nan 4.420 nan 0.000 0.226 102 P C 1.078 178.364 177.300 -0.023 0.000 1.153 102 P CA 0.831 63.940 63.100 0.015 0.000 0.777 102 P CB 0.095 31.770 31.700 -0.042 0.000 0.794 103 M N -0.971 118.609 119.600 -0.033 0.000 2.356 103 M HA 0.304 4.785 4.480 0.002 0.000 0.262 103 M C 0.818 177.109 176.300 -0.015 0.000 1.097 103 M CA -0.309 54.970 55.300 -0.034 0.000 0.991 103 M CB -1.294 31.279 32.600 -0.046 0.000 1.450 103 M HN -0.138 nan 8.290 nan 0.000 0.495 104 I N 3.258 123.825 120.570 -0.005 0.000 2.662 104 I HA 0.182 4.353 4.170 0.002 0.000 0.285 104 I C -2.041 174.077 176.117 0.002 0.000 1.161 104 I CA -1.513 59.785 61.300 -0.005 0.000 1.415 104 I CB 1.297 39.297 38.000 -0.001 0.000 1.385 104 I HN 0.173 nan 8.210 nan 0.000 0.552 105 P HA 0.025 nan 4.420 nan 0.000 0.267 105 P C 0.033 177.339 177.300 0.010 0.000 1.205 105 P CA -0.055 63.046 63.100 0.001 0.000 0.765 105 P CB 1.030 32.727 31.700 -0.006 0.000 0.828 106 A N 3.589 126.421 122.820 0.020 0.000 1.972 106 A HA -0.171 4.150 4.320 0.002 0.000 0.219 106 A C 1.988 179.591 177.584 0.031 0.000 1.169 106 A CA 2.297 54.356 52.037 0.037 0.000 0.635 106 A CB -1.841 17.184 19.000 0.043 0.000 0.810 106 A HN 0.608 nan 8.150 nan 0.000 0.446 107 T N -0.206 114.357 114.554 0.014 0.000 2.759 107 T HA -0.195 4.156 4.350 0.002 0.000 0.269 107 T C 1.803 176.491 174.700 -0.019 0.000 1.042 107 T CA 1.545 63.646 62.100 0.001 0.000 1.140 107 T CB -0.871 67.994 68.868 -0.005 0.000 0.864 107 T HN 0.801 nan 8.240 nan 0.000 0.455 108 I N -0.924 119.633 120.570 -0.021 0.000 2.546 108 I HA 0.105 4.276 4.170 0.002 0.000 0.255 108 I C 2.304 178.388 176.117 -0.054 0.000 1.163 108 I CA 0.835 62.111 61.300 -0.041 0.000 1.457 108 I CB -0.538 37.436 38.000 -0.043 0.000 1.092 108 I HN 0.134 nan 8.210 nan 0.000 0.434 109 I N 1.220 121.774 120.570 -0.026 0.000 2.179 109 I HA -0.234 3.937 4.170 0.002 0.000 0.242 109 I C 2.891 178.937 176.117 -0.118 0.000 1.088 109 I CA 1.492 62.781 61.300 -0.018 0.000 1.357 109 I CB -0.392 37.658 38.000 0.083 0.000 1.051 109 I HN 0.224 nan 8.210 nan 0.000 0.409 110 R N 0.481 120.923 120.500 -0.096 0.000 2.115 110 R HA -0.198 4.143 4.340 0.002 0.000 0.230 110 R C 2.357 178.514 176.300 -0.239 0.000 1.111 110 R CA 1.175 57.136 56.100 -0.231 0.000 0.976 110 R CB -0.125 30.143 30.300 -0.053 0.000 0.870 110 R HN 0.385 nan 8.270 nan 0.000 0.445 111 Q N 0.006 119.721 119.800 -0.143 0.000 2.061 111 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 111 Q C 1.824 177.740 176.000 -0.140 0.000 0.984 111 Q CA 1.921 57.654 55.803 -0.117 0.000 0.846 111 Q CB 0.114 28.808 28.738 -0.073 0.000 0.902 111 Q HN 0.243 nan 8.270 nan 0.000 0.421 112 V N 0.946 120.766 119.914 -0.156 0.000 2.427 112 V HA -0.247 3.874 4.120 0.002 0.000 0.248 112 V C 2.357 178.327 176.094 -0.207 0.000 1.051 112 V CA 1.678 63.889 62.300 -0.148 0.000 1.048 112 V CB -1.014 30.725 31.823 -0.141 0.000 0.666 112 V HN 0.510 nan 8.190 nan 0.000 0.456 113 A N 0.218 122.824 122.820 -0.358 0.000 1.873 113 A HA -0.233 4.088 4.320 0.002 0.000 0.215 113 A C 1.966 179.373 177.584 -0.295 0.000 1.186 113 A CA 2.045 53.811 52.037 -0.451 0.000 0.616 113 A CB -0.671 17.674 19.000 -1.092 0.000 0.823 113 A HN 0.525 nan 8.150 nan 0.000 0.442 114 D N 0.266 120.502 120.400 -0.274 0.000 2.117 114 D HA -0.133 4.508 4.640 0.002 0.000 0.197 114 D C 1.678 177.899 176.300 -0.133 0.000 0.987 114 D CA 1.218 55.117 54.000 -0.167 0.000 0.829 114 D CB -0.418 40.300 40.800 -0.136 0.000 0.961 114 D HN 0.341 nan 8.370 nan 0.000 0.460 115 N N 0.449 119.071 118.700 -0.130 0.000 2.149 115 N HA -0.115 4.626 4.740 0.002 0.000 0.188 115 N C 1.763 177.200 175.510 -0.121 0.000 1.019 115 N CA 0.283 53.258 53.050 -0.126 0.000 0.857 115 N CB -0.317 38.140 38.487 -0.050 0.000 0.997 115 N HN 0.199 nan 8.380 nan 0.000 0.426 116 L N 0.863 122.029 121.223 -0.095 0.000 2.044 116 L HA 0.015 4.356 4.340 0.002 0.000 0.205 116 L C 1.999 178.832 176.870 -0.062 0.000 1.075 116 L CA 1.340 56.140 54.840 -0.067 0.000 0.747 116 L CB -1.067 40.954 42.059 -0.064 0.000 0.903 116 L HN 0.054 nan 8.230 nan 0.000 0.435 117 A N -0.337 122.439 122.820 -0.072 0.000 1.908 117 A HA -0.267 4.054 4.320 0.002 0.000 0.218 117 A C 2.091 179.648 177.584 -0.046 0.000 1.181 117 A CA 1.732 53.739 52.037 -0.050 0.000 0.627 117 A CB -0.457 18.512 19.000 -0.052 0.000 0.818 117 A HN 0.632 nan 8.150 nan 0.000 0.445 118 Q N -0.310 119.450 119.800 -0.067 0.000 1.942 118 Q HA -0.106 4.235 4.340 0.002 0.000 0.203 118 Q C 0.974 176.943 176.000 -0.051 0.000 0.987 118 Q CA 0.952 56.716 55.803 -0.064 0.000 0.844 118 Q CB -0.158 28.523 28.738 -0.095 0.000 0.911 118 Q HN 0.566 nan 8.270 nan 0.000 0.423 119 R N 0.772 121.231 120.500 -0.068 0.000 2.863 119 R HA 0.001 4.342 4.340 0.002 0.000 0.273 119 R C 0.072 176.372 176.300 0.000 0.000 1.057 119 R CA 0.560 56.648 56.100 -0.020 0.000 1.191 119 R CB 0.301 30.598 30.300 -0.004 0.000 1.104 119 R HN 0.226 nan 8.270 nan 0.000 0.519 120 Q N 0.436 120.249 119.800 0.022 0.000 2.769 120 Q HA 0.265 4.606 4.340 0.002 0.000 0.375 120 Q C -1.200 174.803 176.000 0.006 0.000 0.996 120 Q CA -0.276 55.533 55.803 0.011 0.000 1.042 120 Q CB 1.574 30.320 28.738 0.013 0.000 1.329 120 Q HN 0.193 nan 8.270 nan 0.000 0.427 121 V N -0.837 119.079 119.914 0.003 0.000 2.881 121 V HA 0.574 4.695 4.120 0.002 0.000 0.316 121 V C 1.150 177.153 176.094 -0.152 0.000 1.070 121 V CA -0.039 62.258 62.300 -0.005 0.000 0.976 121 V CB 1.731 33.643 31.823 0.149 0.000 1.038 121 V HN 0.607 nan 8.190 nan 0.000 0.446 122 G N 4.162 112.808 108.800 -0.257 0.000 2.514 122 G HA2 -0.116 3.845 3.960 0.002 0.000 0.217 122 G HA3 -0.116 3.845 3.960 0.002 0.000 0.217 122 G C 0.483 174.940 174.900 -0.737 0.000 1.198 122 G CA 0.881 45.466 45.100 -0.859 0.000 0.780 122 G HN 0.522 nan 8.290 nan 0.000 0.565 123 M N -0.400 119.068 119.600 -0.219 0.000 2.518 123 M HA 0.619 5.100 4.480 0.002 0.000 0.300 123 M C -1.072 175.290 176.300 0.104 0.000 1.175 123 M CA -0.642 54.662 55.300 0.006 0.000 0.890 123 M CB 2.806 35.499 32.600 0.155 0.000 1.710 123 M HN 0.197 nan 8.290 nan 0.000 0.453 124 A N 1.293 124.165 122.820 0.086 0.000 2.356 124 A HA 0.938 5.259 4.320 0.002 0.000 0.323 124 A C -0.631 177.005 177.584 0.087 0.000 1.119 124 A CA -0.483 51.623 52.037 0.114 0.000 0.790 124 A CB 2.007 21.041 19.000 0.058 0.000 1.273 124 A HN 0.775 nan 8.150 nan 0.000 0.452 125 T N -0.227 114.372 114.554 0.076 0.000 2.648 125 T HA 0.617 4.968 4.350 0.002 0.000 0.304 125 T C -1.990 172.698 174.700 -0.020 0.000 1.312 125 T CA -0.233 61.862 62.100 -0.009 0.000 1.023 125 T CB 0.749 69.666 68.868 0.082 0.000 1.612 125 T HN 0.652 nan 8.240 nan 0.000 0.487 126 L N 1.011 122.199 121.223 -0.058 0.000 2.350 126 L HA 0.987 5.328 4.340 0.002 0.000 0.260 126 L C -0.528 176.329 176.870 -0.023 0.000 1.015 126 L CA -0.475 54.326 54.840 -0.065 0.000 0.821 126 L CB 1.789 43.779 42.059 -0.114 0.000 1.370 126 L HN 0.972 nan 8.230 nan 0.000 0.416 127 A N 1.216 124.019 122.820 -0.028 0.000 2.566 127 A HA 0.928 5.249 4.320 0.002 0.000 0.292 127 A C -1.451 176.109 177.584 -0.040 0.000 1.112 127 A CA -0.335 51.695 52.037 -0.011 0.000 0.707 127 A CB 2.009 21.013 19.000 0.007 0.000 1.302 127 A HN 1.001 nan 8.150 nan 0.000 0.409 128 V N -2.168 117.723 119.914 -0.038 0.000 2.925 128 V HA 0.828 4.949 4.120 0.002 0.000 0.311 128 V C -3.210 172.840 176.094 -0.072 0.000 1.104 128 V CA -2.562 59.708 62.300 -0.051 0.000 0.954 128 V CB 1.646 33.440 31.823 -0.049 0.000 1.022 128 V HN 0.649 nan 8.190 nan 0.000 0.427 129 P HA 0.467 nan 4.420 nan 0.000 0.274 129 P C -0.584 176.527 177.300 -0.314 0.000 1.231 129 P CA -0.080 62.914 63.100 -0.176 0.000 0.790 129 P CB 0.550 32.136 31.700 -0.189 0.000 0.951 130 I N 2.427 122.867 120.570 -0.216 0.000 2.359 130 I HA 0.201 4.372 4.170 0.002 0.000 0.294 130 I C 1.146 177.131 176.117 -0.221 0.000 0.987 130 I CA -0.211 60.974 61.300 -0.192 0.000 1.225 130 I CB 0.979 38.953 38.000 -0.042 0.000 1.366 130 I HN 0.539 nan 8.210 nan 0.000 0.466 131 H N 3.047 122.141 119.070 0.040 0.000 2.615 131 H HA 0.208 4.765 4.556 0.002 0.000 0.275 131 H C -0.105 175.245 175.328 0.035 0.000 0.981 131 H CA -0.127 55.945 56.048 0.040 0.000 1.252 131 H CB 0.464 30.242 29.762 0.026 0.000 1.447 131 H HN 0.490 nan 8.280 nan 0.000 0.498 132 N N 0.697 119.469 118.700 0.120 0.000 2.443 132 N HA 0.240 4.981 4.740 0.002 0.000 0.295 132 N C 0.554 176.091 175.510 0.044 0.000 1.076 132 N CA 0.294 53.390 53.050 0.078 0.000 0.919 132 N CB 2.064 40.587 38.487 0.059 0.000 1.176 132 N HN 0.161 nan 8.380 nan 0.000 0.487 133 A N 1.396 124.257 122.820 0.070 0.000 1.972 133 A HA -0.209 4.112 4.320 0.002 0.000 0.219 133 A C 2.003 179.674 177.584 0.145 0.000 1.169 133 A CA 1.471 53.579 52.037 0.119 0.000 0.635 133 A CB -0.440 18.633 19.000 0.121 0.000 0.810 133 A HN 0.775 nan 8.150 nan 0.000 0.446 134 E N -0.003 120.238 120.200 0.068 0.000 2.058 134 E HA -0.228 4.123 4.350 0.002 0.000 0.194 134 E C 1.976 178.607 176.600 0.052 0.000 0.997 134 E CA 1.836 58.269 56.400 0.054 0.000 0.801 134 E CB -0.188 29.526 29.700 0.025 0.000 0.746 134 E HN 0.737 nan 8.360 nan 0.000 0.450 135 E N -0.875 119.334 120.200 0.014 0.000 2.072 135 E HA -0.137 4.214 4.350 0.002 0.000 0.190 135 E C 1.969 178.512 176.600 -0.095 0.000 0.982 135 E CA 0.769 57.156 56.400 -0.022 0.000 0.803 135 E CB -0.198 29.490 29.700 -0.021 0.000 0.755 135 E HN 0.321 nan 8.360 nan 0.000 0.453 136 A N 0.280 122.984 122.820 -0.194 0.000 1.927 136 A HA -0.189 4.132 4.320 0.002 0.000 0.220 136 A C 1.616 178.885 177.584 -0.526 0.000 1.185 136 A CA 1.403 53.124 52.037 -0.525 0.000 0.639 136 A CB -0.663 17.835 19.000 -0.836 0.000 0.820 136 A HN 0.365 nan 8.150 nan 0.000 0.451 137 F N -0.622 119.207 119.950 -0.201 0.000 2.693 137 F HA 0.223 4.750 4.527 0.001 0.000 0.303 137 F C 0.720 176.476 175.800 -0.073 0.000 1.097 137 F CA -0.441 57.475 58.000 -0.139 0.000 1.330 137 F CB 0.072 38.975 39.000 -0.162 0.000 1.067 137 F HN 0.083 nan 8.300 nan 0.000 0.565 138 N N 2.152 120.881 118.700 0.048 0.000 2.401 138 N HA 0.108 4.849 4.740 0.002 0.000 0.255 138 N C -1.880 173.644 175.510 0.023 0.000 1.110 138 N CA -2.138 50.933 53.050 0.036 0.000 0.949 138 N CB 1.161 39.659 38.487 0.018 0.000 1.110 138 N HN -0.106 nan 8.380 nan 0.000 0.490 139 P HA -0.006 nan 4.420 nan 0.000 0.226 139 P C 0.258 177.579 177.300 0.034 0.000 1.153 139 P CA 0.803 63.925 63.100 0.037 0.000 0.777 139 P CB 0.386 32.111 31.700 0.041 0.000 0.794 140 N N -0.296 118.422 118.700 0.030 0.000 2.461 140 N HA 0.061 4.802 4.740 0.002 0.000 0.188 140 N C 0.486 176.015 175.510 0.032 0.000 1.134 140 N CA 0.253 53.322 53.050 0.030 0.000 0.878 140 N CB -0.045 38.456 38.487 0.024 0.000 0.972 140 N HN 0.078 nan 8.380 nan 0.000 0.456 141 A N 0.844 123.681 122.820 0.027 0.000 2.256 141 A HA 0.460 4.781 4.320 0.002 0.000 0.317 141 A C -0.013 177.600 177.584 0.049 0.000 1.318 141 A CA -0.524 51.530 52.037 0.028 0.000 0.894 141 A CB 0.718 19.719 19.000 0.003 0.000 1.165 141 A HN -0.064 nan 8.150 nan 0.000 0.525 142 V N 3.654 123.621 119.914 0.089 0.000 2.508 142 V HA 0.161 4.282 4.120 0.002 0.000 0.281 142 V C 0.240 176.421 176.094 0.145 0.000 1.041 142 V CA -0.010 62.370 62.300 0.133 0.000 1.016 142 V CB 0.581 32.532 31.823 0.213 0.000 0.984 142 V HN 0.867 nan 8.190 nan 0.000 0.478 143 K N 3.403 123.869 120.400 0.110 0.000 2.095 143 K HA 0.771 5.092 4.320 0.002 0.000 0.252 143 K C -0.712 175.906 176.600 0.030 0.000 0.977 143 K CA -0.505 55.840 56.287 0.095 0.000 0.900 143 K CB 1.970 34.543 32.500 0.122 0.000 1.060 143 K HN 0.423 nan 8.250 nan 0.000 0.449 144 V N 1.288 121.172 119.914 -0.050 0.000 2.808 144 V HA 0.611 4.732 4.120 0.002 0.000 0.308 144 V C -1.741 174.243 176.094 -0.183 0.000 1.099 144 V CA -0.816 61.316 62.300 -0.281 0.000 0.920 144 V CB 2.067 33.587 31.823 -0.505 0.000 1.014 144 V HN 0.484 nan 8.190 nan 0.000 0.425 145 V N 7.623 127.427 119.914 -0.183 0.000 2.495 145 V HA 0.682 4.803 4.120 0.002 0.000 0.298 145 V C -0.849 175.168 176.094 -0.128 0.000 1.031 145 V CA -0.415 61.817 62.300 -0.113 0.000 0.871 145 V CB 1.649 33.449 31.823 -0.039 0.000 0.988 145 V HN 0.867 nan 8.190 nan 0.000 0.432 146 L N 4.875 126.032 121.223 -0.110 0.000 2.334 146 L HA 0.634 4.976 4.340 0.002 0.000 0.270 146 L C -0.172 176.675 176.870 -0.038 0.000 1.018 146 L CA -0.930 53.855 54.840 -0.092 0.000 0.811 146 L CB 1.807 43.794 42.059 -0.121 0.000 1.271 146 L HN 0.857 nan 8.230 nan 0.000 0.443 147 D N 0.536 120.940 120.400 0.007 0.000 2.506 147 D HA 0.252 4.893 4.640 0.002 0.000 0.272 147 D C 0.763 177.078 176.300 0.024 0.000 1.214 147 D CA -0.253 53.769 54.000 0.037 0.000 1.067 147 D CB 1.031 41.888 40.800 0.094 0.000 1.117 147 D HN 0.509 nan 8.370 nan 0.000 0.578 148 A N -0.624 122.218 122.820 0.038 0.000 2.015 148 A HA -0.135 4.186 4.320 0.002 0.000 0.219 148 A C 1.657 179.255 177.584 0.024 0.000 1.163 148 A CA 1.149 53.198 52.037 0.021 0.000 0.646 148 A CB -0.695 18.319 19.000 0.024 0.000 0.806 148 A HN 0.660 nan 8.150 nan 0.000 0.448 149 E N -1.552 118.687 120.200 0.065 0.000 2.463 149 E HA 0.308 4.659 4.350 0.002 0.000 0.193 149 E C 0.934 177.466 176.600 -0.112 0.000 1.041 149 E CA 0.210 56.630 56.400 0.032 0.000 0.879 149 E CB 0.041 29.842 29.700 0.168 0.000 0.997 149 E HN 0.689 nan 8.360 nan 0.000 0.478 150 G N 0.964 109.693 108.800 -0.119 0.000 2.141 150 G HA2 -0.283 3.678 3.960 0.002 0.000 0.242 150 G HA3 -0.283 3.678 3.960 0.002 0.000 0.242 150 G C -0.315 174.345 174.900 -0.399 0.000 0.982 150 G CA -0.259 44.676 45.100 -0.274 0.000 0.662 150 G HN 0.212 nan 8.290 nan 0.000 0.527 151 Y N 0.959 121.246 120.300 -0.022 0.000 2.299 151 Y HA 0.595 5.146 4.550 0.002 0.000 0.326 151 Y C 0.994 176.860 175.900 -0.055 0.000 1.164 151 Y CA -0.236 57.864 58.100 -0.000 0.000 1.234 151 Y CB 1.175 39.680 38.460 0.075 0.000 1.219 151 Y HN 0.456 nan 8.280 nan 0.000 0.497 152 A N 4.093 126.965 122.820 0.086 0.000 2.488 152 A HA 0.221 4.542 4.320 0.002 0.000 0.249 152 A C 0.765 178.363 177.584 0.023 0.000 1.083 152 A CA -0.215 51.760 52.037 -0.104 0.000 0.768 152 A CB 0.050 18.855 19.000 -0.324 0.000 1.017 152 A HN 1.045 nan 8.150 nan 0.000 0.496 153 L N 1.017 122.234 121.223 -0.009 0.000 2.127 153 L HA 0.136 4.477 4.340 0.002 0.000 0.203 153 L C 0.222 177.208 176.870 0.194 0.000 1.080 153 L CA 0.954 55.843 54.840 0.081 0.000 0.768 153 L CB -0.098 41.996 42.059 0.058 0.000 0.924 153 L HN 0.779 nan 8.230 nan 0.000 0.444 154 Y N -1.400 118.848 120.300 -0.086 0.000 2.573 154 Y HA 0.397 4.948 4.550 0.001 0.000 0.328 154 Y C -1.474 174.342 175.900 -0.140 0.000 1.170 154 Y CA -1.803 56.300 58.100 0.006 0.000 1.078 154 Y CB 1.071 39.559 38.460 0.046 0.000 1.341 154 Y HN -0.210 nan 8.280 nan 0.000 0.459 155 F N 2.888 122.501 119.950 -0.561 0.000 2.458 155 F HA 0.767 5.295 4.527 0.001 0.000 0.330 155 F C 0.257 175.622 175.800 -0.725 0.000 1.082 155 F CA -0.660 57.066 58.000 -0.457 0.000 0.995 155 F CB 2.259 41.068 39.000 -0.318 0.000 1.170 155 F HN 0.385 nan 8.300 nan 0.000 0.478 156 S N 0.774 116.392 115.700 -0.136 0.000 2.558 156 S HA 0.340 4.811 4.470 0.002 0.000 0.277 156 S C 0.110 174.738 174.600 0.047 0.000 1.143 156 S CA -0.884 57.276 58.200 -0.068 0.000 0.865 156 S CB 1.305 64.550 63.200 0.075 0.000 1.102 156 S HN 0.712 nan 8.310 nan 0.000 0.454 157 R N 1.269 121.803 120.500 0.056 0.000 2.236 157 R HA 0.228 4.569 4.340 0.002 0.000 0.208 157 R C 1.090 177.427 176.300 0.062 0.000 1.036 157 R CA 0.734 56.868 56.100 0.057 0.000 1.001 157 R CB -0.272 30.058 30.300 0.050 0.000 0.896 157 R HN 0.565 nan 8.270 nan 0.000 0.464 158 A N 1.217 124.094 122.820 0.095 0.000 2.346 158 A HA 0.167 4.488 4.320 0.002 0.000 0.252 158 A C 0.139 177.784 177.584 0.100 0.000 1.089 158 A CA -0.132 51.971 52.037 0.110 0.000 0.797 158 A CB 0.351 19.440 19.000 0.148 0.000 1.047 158 A HN 0.085 nan 8.150 nan 0.000 0.494 159 T N 2.263 116.864 114.554 0.078 0.000 3.474 159 T HA 0.388 4.739 4.350 0.002 0.000 0.270 159 T C 0.224 175.126 174.700 0.336 0.000 1.079 159 T CA 0.483 62.577 62.100 -0.011 0.000 1.110 159 T CB -1.568 66.999 68.868 -0.501 0.000 1.087 159 T HN 0.496 nan 8.240 nan 0.000 0.784 160 I N 0.684 121.457 120.570 0.339 0.000 2.493 160 I HA 0.707 4.878 4.170 0.002 0.000 0.298 160 I C -2.644 173.654 176.117 0.302 0.000 0.998 160 I CA -3.293 58.213 61.300 0.343 0.000 1.137 160 I CB 2.035 40.190 38.000 0.258 0.000 1.310 160 I HN 0.073 nan 8.210 nan 0.000 0.445 161 P HA 0.002 nan 4.420 nan 0.000 0.278 161 P C -0.975 176.449 177.300 0.207 0.000 1.238 161 P CA -0.225 62.924 63.100 0.081 0.000 0.794 161 P CB 0.735 32.379 31.700 -0.094 0.000 0.955 162 W N 3.553 124.931 121.300 0.130 0.000 2.303 162 W HA 0.052 4.714 4.660 0.003 0.000 0.318 162 W C -0.397 176.137 176.519 0.024 0.000 1.362 162 W CA 0.461 57.946 57.345 0.233 0.000 1.234 162 W CB 0.511 30.105 29.460 0.223 0.000 1.248 162 W HN 0.347 nan 8.180 nan 0.000 0.546 163 D N 5.817 125.858 120.400 -0.598 0.000 2.468 163 D HA 0.033 4.674 4.640 0.002 0.000 0.218 163 D C 1.488 177.370 176.300 -0.697 0.000 1.155 163 D CA -0.169 53.401 54.000 -0.718 0.000 0.924 163 D CB 0.633 40.836 40.800 -0.994 0.000 1.029 163 D HN 0.467 nan 8.370 nan 0.000 0.515 164 R N 2.556 122.986 120.500 -0.117 0.000 2.075 164 R HA -0.097 4.244 4.340 0.002 0.000 0.232 164 R C 0.874 177.219 176.300 0.075 0.000 1.126 164 R CA 1.405 57.625 56.100 0.200 0.000 0.963 164 R CB -0.275 30.241 30.300 0.360 0.000 0.858 164 R HN 0.090 nan 8.270 nan 0.000 0.435 165 D N 0.088 120.475 120.400 -0.022 0.000 2.117 165 D HA -0.105 4.536 4.640 0.002 0.000 0.198 165 D C 1.896 178.172 176.300 -0.040 0.000 0.982 165 D CA 1.284 55.277 54.000 -0.011 0.000 0.828 165 D CB -0.254 40.530 40.800 -0.026 0.000 0.967 165 D HN 0.336 nan 8.370 nan 0.000 0.464 166 R N -0.319 120.083 120.500 -0.164 0.000 2.066 166 R HA -0.093 4.248 4.340 0.002 0.000 0.232 166 R C 1.660 177.956 176.300 -0.007 0.000 1.131 166 R CA 1.012 57.013 56.100 -0.165 0.000 0.955 166 R CB -0.216 29.866 30.300 -0.363 0.000 0.851 166 R HN 0.098 nan 8.270 nan 0.000 0.432 167 F N 0.514 120.393 119.950 -0.117 0.000 2.661 167 F HA 0.176 4.704 4.527 0.002 0.000 0.298 167 F C 2.147 177.999 175.800 0.086 0.000 1.137 167 F CA 0.181 58.116 58.000 -0.108 0.000 1.454 167 F CB -0.738 37.956 39.000 -0.510 0.000 1.103 167 F HN 0.147 nan 8.300 nan 0.000 0.577 168 A N -0.020 122.961 122.820 0.268 0.000 2.015 168 A HA -0.138 4.183 4.320 0.002 0.000 0.219 168 A C 2.121 179.794 177.584 0.147 0.000 1.163 168 A CA 1.442 53.608 52.037 0.216 0.000 0.646 168 A CB -0.451 18.648 19.000 0.164 0.000 0.806 168 A HN 0.397 nan 8.150 nan 0.000 0.448 169 E N -1.296 118.978 120.200 0.122 0.000 2.102 169 E HA 0.330 4.681 4.350 0.002 0.000 0.190 169 E C 0.911 177.559 176.600 0.081 0.000 0.971 169 E CA 0.450 56.900 56.400 0.084 0.000 0.821 169 E CB 0.151 29.888 29.700 0.061 0.000 0.777 169 E HN 0.529 nan 8.360 nan 0.000 0.460 170 G N -0.357 108.510 108.800 0.111 0.000 2.519 170 G HA2 0.288 4.249 3.960 0.002 0.000 0.292 170 G HA3 0.288 4.249 3.960 0.002 0.000 0.292 170 G C -0.435 174.505 174.900 0.068 0.000 1.507 170 G CA -0.840 44.298 45.100 0.063 0.000 0.806 170 G HN 0.009 nan 8.290 nan 0.000 0.523 171 L N 0.654 121.798 121.223 -0.132 0.000 2.592 171 L HA 0.155 4.496 4.340 0.002 0.000 0.227 171 L C 2.011 178.699 176.870 -0.303 0.000 1.127 171 L CA 0.048 54.628 54.840 -0.433 0.000 0.884 171 L CB 0.010 41.553 42.059 -0.859 0.000 1.065 171 L HN 0.485 nan 8.230 nan 0.000 0.457 172 E N 0.588 120.724 120.200 -0.107 0.000 2.153 172 E HA -0.083 4.268 4.350 0.002 0.000 0.194 172 E C 1.140 177.756 176.600 0.027 0.000 0.988 172 E CA 1.160 57.525 56.400 -0.058 0.000 0.811 172 E CB -0.058 29.627 29.700 -0.024 0.000 0.746 172 E HN 0.522 nan 8.360 nan 0.000 0.466 173 T N -2.707 111.918 114.554 0.119 0.000 2.887 173 T HA 0.641 4.992 4.350 0.002 0.000 0.292 173 T C -0.497 174.365 174.700 0.270 0.000 1.087 173 T CA -0.865 61.326 62.100 0.151 0.000 1.009 173 T CB 2.374 71.302 68.868 0.100 0.000 1.203 173 T HN -0.163 nan 8.240 nan 0.000 0.518 174 V N 0.548 120.587 119.914 0.209 0.000 2.932 174 V HA 0.716 4.837 4.120 0.002 0.000 0.307 174 V C 0.922 177.125 176.094 0.181 0.000 1.147 174 V CA -0.141 62.316 62.300 0.262 0.000 0.951 174 V CB 2.079 34.045 31.823 0.239 0.000 1.031 174 V HN 1.365 nan 8.190 nan 0.000 0.426 175 G N 1.825 110.721 108.800 0.161 0.000 2.529 175 G HA2 0.184 4.145 3.960 0.002 0.000 0.234 175 G HA3 0.184 4.145 3.960 0.002 0.000 0.234 175 G C -0.034 174.934 174.900 0.113 0.000 1.527 175 G CA 0.363 45.509 45.100 0.076 0.000 1.062 175 G HN 0.698 nan 8.290 nan 0.000 0.558 176 D N -0.285 120.145 120.400 0.050 0.000 2.535 176 D HA 0.078 4.719 4.640 0.002 0.000 0.229 176 D C 1.172 177.475 176.300 0.004 0.000 1.238 176 D CA -0.180 53.856 54.000 0.061 0.000 0.824 176 D CB 0.164 40.993 40.800 0.049 0.000 1.045 176 D HN 0.449 nan 8.370 nan 0.000 0.500 177 N N 0.052 118.712 118.700 -0.067 0.000 2.220 177 N HA -0.034 4.707 4.740 0.002 0.000 0.195 177 N C 0.168 175.546 175.510 -0.220 0.000 1.123 177 N CA -0.274 52.669 53.050 -0.178 0.000 0.874 177 N CB 0.102 38.419 38.487 -0.285 0.000 0.995 177 N HN -0.064 nan 8.380 nan 0.000 0.498 178 F N 1.680 121.593 119.950 -0.061 0.000 2.484 178 F HA 0.340 4.868 4.527 0.001 0.000 0.360 178 F C 0.705 176.457 175.800 -0.080 0.000 1.101 178 F CA -0.277 57.684 58.000 -0.064 0.000 1.251 178 F CB 0.859 39.824 39.000 -0.058 0.000 1.132 178 F HN -0.179 nan 8.300 nan 0.000 0.570 179 L N 4.058 125.344 121.223 0.106 0.000 2.341 179 L HA 0.530 4.871 4.340 0.002 0.000 0.278 179 L C -0.159 176.746 176.870 0.058 0.000 1.005 179 L CA -0.867 53.993 54.840 0.033 0.000 0.818 179 L CB 1.991 44.038 42.059 -0.021 0.000 1.259 179 L HN 0.549 nan 8.230 nan 0.000 0.418 180 R N 2.464 122.985 120.500 0.035 0.000 2.294 180 R HA 0.280 4.621 4.340 0.002 0.000 0.319 180 R C -0.447 175.905 176.300 0.087 0.000 0.984 180 R CA -0.570 55.563 56.100 0.055 0.000 0.861 180 R CB 0.875 31.181 30.300 0.011 0.000 1.104 180 R HN 0.641 nan 8.270 nan 0.000 0.451 181 H N 4.711 123.807 119.070 0.043 0.000 2.683 181 H HA 0.131 4.688 4.556 0.002 0.000 0.339 181 H C -1.053 174.280 175.328 0.007 0.000 1.081 181 H CA -0.311 55.778 56.048 0.069 0.000 1.432 181 H CB 0.964 30.861 29.762 0.225 0.000 1.462 181 H HN 0.285 nan 8.280 nan 0.000 0.557 182 L N 3.804 124.695 121.223 -0.552 0.000 2.317 182 L HA 0.246 4.587 4.340 0.002 0.000 0.281 182 L C 1.124 177.508 176.870 -0.809 0.000 1.024 182 L CA 0.007 54.555 54.840 -0.487 0.000 0.810 182 L CB 1.812 43.707 42.059 -0.272 0.000 1.240 182 L HN 0.864 nan 8.230 nan 0.000 0.427 183 G N 4.861 113.355 108.800 -0.510 0.000 3.574 183 G HA2 0.210 4.171 3.960 0.002 0.000 0.262 183 G HA3 0.210 4.171 3.960 0.002 0.000 0.262 183 G C 0.019 174.713 174.900 -0.343 0.000 1.231 183 G CA 0.036 44.876 45.100 -0.434 0.000 1.608 183 G HN 0.493 nan 8.290 nan 0.000 0.628 184 I N -0.354 119.926 120.570 -0.483 0.000 2.460 184 I HA 0.725 4.896 4.170 0.002 0.000 0.298 184 I C -1.239 174.584 176.117 -0.491 0.000 0.989 184 I CA -1.338 59.783 61.300 -0.298 0.000 1.173 184 I CB 1.729 39.616 38.000 -0.188 0.000 1.338 184 I HN 0.133 nan 8.210 nan 0.000 0.456 185 Y N 3.893 124.104 120.300 -0.149 0.000 2.534 185 Y HA 0.666 5.217 4.550 0.002 0.000 0.345 185 Y C 0.236 175.822 175.900 -0.524 0.000 1.031 185 Y CA -0.845 57.083 58.100 -0.287 0.000 1.022 185 Y CB 2.236 40.504 38.460 -0.320 0.000 1.292 185 Y HN 0.541 nan 8.280 nan 0.000 0.459 186 G N 1.292 109.880 108.800 -0.354 0.000 2.495 186 G HA2 0.677 4.638 3.960 0.002 0.000 0.318 186 G HA3 0.677 4.638 3.960 0.002 0.000 0.318 186 G C -2.018 172.638 174.900 -0.407 0.000 1.257 186 G CA -0.616 44.244 45.100 -0.400 0.000 0.962 186 G HN 0.504 nan 8.290 nan 0.000 0.483 187 Y N -1.076 119.238 120.300 0.024 0.000 2.750 187 Y HA 0.642 5.193 4.550 0.002 0.000 0.335 187 Y C -0.205 175.707 175.900 0.020 0.000 1.252 187 Y CA -1.963 56.130 58.100 -0.013 0.000 1.064 187 Y CB 0.757 39.233 38.460 0.026 0.000 1.321 187 Y HN 0.521 nan 8.280 nan 0.000 0.451 188 R N 0.270 120.920 120.500 0.250 0.000 2.404 188 R HA 0.646 4.987 4.340 0.002 0.000 0.291 188 R C 0.851 177.263 176.300 0.187 0.000 1.025 188 R CA -0.030 56.176 56.100 0.178 0.000 0.991 188 R CB 1.611 31.987 30.300 0.126 0.000 1.053 188 R HN 0.977 nan 8.270 nan 0.000 0.479 189 A N 2.944 125.845 122.820 0.136 0.000 1.903 189 A HA -0.196 4.125 4.320 0.002 0.000 0.219 189 A C 2.141 179.773 177.584 0.081 0.000 1.191 189 A CA 2.185 54.294 52.037 0.120 0.000 0.638 189 A CB -1.192 17.901 19.000 0.155 0.000 0.823 189 A HN 0.948 nan 8.150 nan 0.000 0.451 190 G N -1.597 107.260 108.800 0.095 0.000 2.442 190 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 190 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 190 G C 1.459 176.391 174.900 0.053 0.000 1.141 190 G CA 1.208 46.351 45.100 0.072 0.000 0.763 190 G HN 0.544 nan 8.290 nan 0.000 0.554 191 F N 0.774 120.691 119.950 -0.055 0.000 2.113 191 F HA 0.060 4.588 4.527 0.002 0.000 0.297 191 F C 2.240 177.885 175.800 -0.259 0.000 1.103 191 F CA 0.973 58.902 58.000 -0.118 0.000 1.248 191 F CB -0.171 38.776 39.000 -0.087 0.000 0.999 191 F HN 0.099 nan 8.300 nan 0.000 0.475 192 I N 0.844 121.245 120.570 -0.282 0.000 2.315 192 I HA -0.190 3.981 4.170 0.002 0.000 0.248 192 I C 2.479 178.375 176.117 -0.369 0.000 1.117 192 I CA 1.272 62.286 61.300 -0.476 0.000 1.404 192 I CB -0.660 37.058 38.000 -0.469 0.000 1.071 192 I HN 0.061 nan 8.210 nan 0.000 0.419 193 R N -0.273 120.085 120.500 -0.236 0.000 2.119 193 R HA -0.210 4.131 4.340 0.002 0.000 0.246 193 R C 2.311 178.458 176.300 -0.256 0.000 1.146 193 R CA 1.853 57.844 56.100 -0.181 0.000 0.962 193 R CB -0.208 30.034 30.300 -0.097 0.000 0.863 193 R HN 0.375 nan 8.270 nan 0.000 0.442 194 R N -1.720 118.558 120.500 -0.369 0.000 2.128 194 R HA -0.039 4.302 4.340 0.002 0.000 0.211 194 R C 2.013 177.783 176.300 -0.882 0.000 1.067 194 R CA 0.676 56.525 56.100 -0.419 0.000 1.010 194 R CB -0.309 29.844 30.300 -0.245 0.000 0.922 194 R HN 0.228 nan 8.270 nan 0.000 0.457 195 Y N 1.905 121.349 120.300 -1.428 0.000 2.256 195 Y HA -0.223 4.328 4.550 0.002 0.000 0.288 195 Y C 1.926 177.254 175.900 -0.954 0.000 1.155 195 Y CA 1.506 58.503 58.100 -1.838 0.000 1.203 195 Y CB -0.042 37.399 38.460 -1.699 0.000 0.980 195 Y HN -0.084 nan 8.280 nan 0.000 0.530 196 V N -1.697 117.873 119.914 -0.573 0.000 2.970 196 V HA -0.134 3.987 4.120 0.002 0.000 0.260 196 V C 1.377 177.277 176.094 -0.322 0.000 1.100 196 V CA 1.983 64.043 62.300 -0.398 0.000 1.122 196 V CB -0.608 31.077 31.823 -0.231 0.000 0.721 196 V HN 0.379 nan 8.190 nan 0.000 0.483 197 N N -1.557 116.951 118.700 -0.321 0.000 2.325 197 N HA 0.069 4.810 4.740 0.002 0.000 0.182 197 N C 0.149 175.647 175.510 -0.020 0.000 1.088 197 N CA 0.012 52.974 53.050 -0.148 0.000 0.879 197 N CB -0.102 38.328 38.487 -0.095 0.000 0.983 197 N HN 0.567 nan 8.380 nan 0.000 0.471 198 W N 2.368 123.497 121.300 -0.284 0.000 2.223 198 W HA 0.165 4.826 4.660 0.002 0.000 0.334 198 W C 0.942 177.371 176.519 -0.149 0.000 1.334 198 W CA -0.608 56.557 57.345 -0.300 0.000 1.246 198 W CB -0.369 28.756 29.460 -0.559 0.000 1.184 198 W HN -0.053 nan 8.180 nan 0.000 0.563 199 Q N 3.619 123.547 119.800 0.213 0.000 2.330 199 Q HA 0.118 4.459 4.340 0.002 0.000 0.279 199 Q C -1.868 174.269 176.000 0.228 0.000 1.024 199 Q CA -1.566 54.343 55.803 0.176 0.000 0.900 199 Q CB -0.344 28.486 28.738 0.153 0.000 1.221 199 Q HN 0.033 nan 8.270 nan 0.000 0.396 200 P HA -0.059 nan 4.420 nan 0.000 0.265 200 P C -0.703 176.531 177.300 -0.109 0.000 1.187 200 P CA 0.122 63.229 63.100 0.010 0.000 0.766 200 P CB 0.614 32.282 31.700 -0.052 0.000 0.820 201 S N 3.504 119.050 115.700 -0.256 0.000 2.564 201 S HA 0.181 4.652 4.470 0.002 0.000 0.278 201 S C -1.383 172.898 174.600 -0.531 0.000 1.333 201 S CA -1.267 56.439 58.200 -0.824 0.000 1.048 201 S CB -0.109 62.616 63.200 -0.792 0.000 0.900 201 S HN 0.254 nan 8.310 nan 0.000 0.505 202 P HA -0.025 nan 4.420 nan 0.000 0.218 202 P C 1.439 178.700 177.300 -0.065 0.000 1.149 202 P CA 0.809 63.769 63.100 -0.233 0.000 0.817 202 P CB 0.013 31.558 31.700 -0.258 0.000 0.785 203 L N -0.318 120.765 121.223 -0.233 0.000 2.081 203 L HA -0.233 4.108 4.340 0.002 0.000 0.212 203 L C 2.382 179.244 176.870 -0.013 0.000 1.080 203 L CA 1.688 56.489 54.840 -0.065 0.000 0.754 203 L CB -0.836 41.231 42.059 0.014 0.000 0.893 203 L HN 0.084 nan 8.230 nan 0.000 0.433 204 E N -0.676 119.512 120.200 -0.020 0.000 2.038 204 E HA -0.279 4.072 4.350 0.002 0.000 0.195 204 E C 2.069 178.705 176.600 0.061 0.000 1.000 204 E CA 1.677 58.093 56.400 0.025 0.000 0.803 204 E CB -0.219 29.490 29.700 0.016 0.000 0.750 204 E HN 0.646 nan 8.360 nan 0.000 0.448 205 H N 0.445 119.485 119.070 -0.050 0.000 2.470 205 H HA 0.012 4.568 4.556 0.001 0.000 0.289 205 H C 1.935 177.255 175.328 -0.013 0.000 1.033 205 H CA 0.848 56.880 56.048 -0.027 0.000 1.331 205 H CB -0.309 29.433 29.762 -0.033 0.000 1.414 205 H HN 0.177 nan 8.280 nan 0.000 0.545 206 I N 1.314 121.586 120.570 -0.496 0.000 2.163 206 I HA -0.194 3.977 4.170 0.002 0.000 0.240 206 I C 2.315 178.345 176.117 -0.144 0.000 1.081 206 I CA 1.509 62.578 61.300 -0.384 0.000 1.353 206 I CB -0.124 37.736 38.000 -0.232 0.000 1.054 206 I HN 0.163 nan 8.210 nan 0.000 0.407 207 E N 0.218 120.385 120.200 -0.056 0.000 2.478 207 E HA 0.014 4.365 4.350 0.002 0.000 0.194 207 E C 0.409 177.010 176.600 0.002 0.000 1.045 207 E CA 0.085 56.483 56.400 -0.004 0.000 0.868 207 E CB 0.330 30.044 29.700 0.022 0.000 0.885 207 E HN 0.319 nan 8.360 nan 0.000 0.505 208 M N 0.117 119.717 119.600 -0.001 0.000 2.212 208 M HA -0.222 4.259 4.480 0.002 0.000 0.193 208 M C -0.846 175.475 176.300 0.034 0.000 0.493 208 M CA 0.983 56.299 55.300 0.026 0.000 0.427 208 M CB -2.129 30.488 32.600 0.028 0.000 1.120 208 M HN 0.031 nan 8.290 nan 0.000 0.929 209 L N -0.590 120.649 121.223 0.026 0.000 2.471 209 L HA 0.286 4.627 4.340 0.002 0.000 0.263 209 L C 1.333 178.213 176.870 0.016 0.000 0.985 209 L CA -0.335 54.514 54.840 0.015 0.000 0.868 209 L CB 1.666 43.712 42.059 -0.021 0.000 1.203 209 L HN 0.274 nan 8.230 nan 0.000 0.429 210 E N 2.155 122.376 120.200 0.034 0.000 2.153 210 E HA -0.224 4.127 4.350 0.002 0.000 0.194 210 E C 1.668 178.320 176.600 0.087 0.000 0.988 210 E CA 1.431 57.864 56.400 0.054 0.000 0.811 210 E CB 0.386 30.118 29.700 0.053 0.000 0.746 210 E HN 0.751 nan 8.360 nan 0.000 0.466 211 Q N 0.532 120.333 119.800 0.003 0.000 2.364 211 Q HA -0.157 4.184 4.340 0.002 0.000 0.207 211 Q C 2.076 178.104 176.000 0.047 0.000 0.970 211 Q CA 0.830 56.617 55.803 -0.026 0.000 0.888 211 Q CB -0.457 28.140 28.738 -0.236 0.000 0.951 211 Q HN 0.412 nan 8.270 nan 0.000 0.469 212 L N 0.753 122.002 121.223 0.043 0.000 2.261 212 L HA -0.110 4.231 4.340 0.002 0.000 0.216 212 L C 2.890 179.950 176.870 0.316 0.000 1.114 212 L CA 1.166 56.115 54.840 0.181 0.000 0.777 212 L CB -0.535 41.615 42.059 0.152 0.000 0.910 212 L HN 0.234 nan 8.230 nan 0.000 0.440 213 R N 0.161 120.859 120.500 0.331 0.000 2.103 213 R HA -0.179 4.162 4.340 0.002 0.000 0.242 213 R C 2.179 178.933 176.300 0.757 0.000 1.142 213 R CA 1.787 58.187 56.100 0.501 0.000 0.960 213 R CB -0.212 30.329 30.300 0.402 0.000 0.858 213 R HN 0.200 nan 8.270 nan 0.000 0.439 214 V N 1.393 121.736 119.914 0.716 0.000 2.287 214 V HA -0.280 3.841 4.120 0.002 0.000 0.248 214 V C 2.385 178.809 176.094 0.550 0.000 1.053 214 V CA 1.860 64.590 62.300 0.718 0.000 1.027 214 V CB -0.450 31.683 31.823 0.517 0.000 0.646 214 V HN 0.343 nan 8.190 nan 0.000 0.447 215 L N -1.069 120.424 121.223 0.451 0.000 2.072 215 L HA -0.168 4.173 4.340 0.002 0.000 0.205 215 L C 2.460 179.527 176.870 0.328 0.000 1.079 215 L CA 1.832 56.891 54.840 0.365 0.000 0.752 215 L CB -0.678 41.608 42.059 0.378 0.000 0.906 215 L HN 0.557 nan 8.230 nan 0.000 0.436 216 W N 1.018 122.414 121.300 0.160 0.000 2.321 216 W HA -0.292 4.368 4.660 0.001 0.000 0.306 216 W C 1.517 177.953 176.519 -0.139 0.000 1.217 216 W CA 1.531 58.862 57.345 -0.024 0.000 1.257 216 W CB -0.337 29.046 29.460 -0.128 0.000 1.145 216 W HN 0.161 nan 8.180 nan 0.000 0.509 217 Y N 0.632 120.998 120.300 0.110 0.000 2.470 217 Y HA 0.249 4.800 4.550 0.002 0.000 0.302 217 Y C 1.877 177.718 175.900 -0.098 0.000 1.194 217 Y CA 0.993 59.009 58.100 -0.139 0.000 1.271 217 Y CB -0.364 37.959 38.460 -0.228 0.000 1.092 217 Y HN 0.182 nan 8.280 nan 0.000 0.513 218 G N -0.472 108.373 108.800 0.076 0.000 2.143 218 G HA2 -0.231 3.730 3.960 0.002 0.000 0.249 218 G HA3 -0.231 3.730 3.960 0.002 0.000 0.249 218 G C 0.137 175.102 174.900 0.110 0.000 0.981 218 G CA -0.069 45.059 45.100 0.047 0.000 0.665 218 G HN 0.283 nan 8.290 nan 0.000 0.528 219 E N 0.043 120.373 120.200 0.217 0.000 2.254 219 E HA 0.531 4.882 4.350 0.002 0.000 0.261 219 E C 0.204 176.916 176.600 0.187 0.000 1.051 219 E CA -0.477 56.061 56.400 0.229 0.000 0.902 219 E CB 1.037 30.984 29.700 0.412 0.000 1.168 219 E HN 0.319 nan 8.360 nan 0.000 0.423 220 K N 1.101 121.572 120.400 0.118 0.000 2.164 220 K HA 0.533 4.854 4.320 0.002 0.000 0.258 220 K C -0.263 176.457 176.600 0.201 0.000 0.951 220 K CA -0.564 55.782 56.287 0.099 0.000 0.844 220 K CB 1.357 33.776 32.500 -0.135 0.000 1.099 220 K HN 0.345 nan 8.250 nan 0.000 0.435 221 I N 2.516 123.270 120.570 0.307 0.000 2.362 221 I HA 0.160 4.331 4.170 0.002 0.000 0.289 221 I C 0.202 176.567 176.117 0.413 0.000 0.994 221 I CA -0.777 60.731 61.300 0.346 0.000 1.158 221 I CB 1.091 39.336 38.000 0.409 0.000 1.315 221 I HN 0.512 nan 8.210 nan 0.000 0.451 222 H N 6.554 125.792 119.070 0.280 0.000 2.525 222 H HA 0.484 5.041 4.556 0.002 0.000 0.339 222 H C -1.450 173.898 175.328 0.033 0.000 1.109 222 H CA -0.296 55.798 56.048 0.077 0.000 1.352 222 H CB 1.769 31.485 29.762 -0.076 0.000 1.461 222 H HN 0.311 nan 8.280 nan 0.000 0.533 223 V N 4.553 124.003 119.914 -0.772 0.000 2.482 223 V HA 0.425 4.546 4.120 0.002 0.000 0.295 223 V C -0.045 175.713 176.094 -0.559 0.000 1.026 223 V CA -0.710 61.336 62.300 -0.424 0.000 0.856 223 V CB 0.960 32.645 31.823 -0.230 0.000 1.001 223 V HN 0.923 nan 8.190 nan 0.000 0.424 224 A N 4.365 127.023 122.820 -0.270 0.000 2.294 224 A HA 0.844 5.165 4.320 0.002 0.000 0.330 224 A C -0.340 177.191 177.584 -0.089 0.000 1.133 224 A CA -0.594 51.365 52.037 -0.130 0.000 0.836 224 A CB 1.466 20.475 19.000 0.015 0.000 1.190 224 A HN 0.623 nan 8.150 nan 0.000 0.492 225 V N 1.908 121.780 119.914 -0.070 0.000 2.508 225 V HA 0.365 4.486 4.120 0.002 0.000 0.281 225 V C 1.097 177.165 176.094 -0.043 0.000 1.041 225 V CA 0.116 62.383 62.300 -0.055 0.000 1.016 225 V CB 0.696 32.491 31.823 -0.047 0.000 0.984 225 V HN 1.123 nan 8.190 nan 0.000 0.478 226 A N 4.398 127.192 122.820 -0.044 0.000 2.561 226 A HA -0.001 4.320 4.320 0.002 0.000 0.251 226 A C 1.366 178.932 177.584 -0.030 0.000 1.062 226 A CA 0.415 52.427 52.037 -0.042 0.000 0.761 226 A CB -0.092 18.880 19.000 -0.046 0.000 0.986 226 A HN 1.011 nan 8.150 nan 0.000 0.510 227 Q N 1.414 121.197 119.800 -0.029 0.000 2.135 227 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 227 Q C 0.507 176.497 176.000 -0.016 0.000 0.981 227 Q CA 1.926 57.716 55.803 -0.022 0.000 0.856 227 Q CB 0.109 28.833 28.738 -0.024 0.000 0.902 227 Q HN 0.841 nan 8.270 nan 0.000 0.425 228 E N -0.060 120.130 120.200 -0.017 0.000 2.244 228 E HA 0.248 4.599 4.350 0.002 0.000 0.260 228 E C -1.413 175.179 176.600 -0.013 0.000 0.884 228 E CA -0.519 55.874 56.400 -0.012 0.000 0.777 228 E CB 1.781 31.474 29.700 -0.011 0.000 1.197 228 E HN -0.000 nan 8.360 nan 0.000 0.416 229 V N 6.898 126.809 119.914 -0.005 0.000 2.475 229 V HA 0.054 4.175 4.120 0.002 0.000 0.292 229 V C -1.666 174.423 176.094 -0.009 0.000 1.003 229 V CA -0.541 61.756 62.300 -0.004 0.000 1.120 229 V CB -0.294 31.539 31.823 0.017 0.000 0.937 229 V HN 0.640 nan 8.190 nan 0.000 0.476 230 P HA 0.426 nan 4.420 nan 0.000 0.281 230 P C 0.097 177.386 177.300 -0.018 0.000 1.264 230 P CA -0.259 62.829 63.100 -0.021 0.000 0.824 230 P CB 1.057 32.738 31.700 -0.032 0.000 1.092 231 G N -0.194 108.595 108.800 -0.018 0.000 2.537 231 G HA2 0.318 4.279 3.960 0.002 0.000 0.273 231 G HA3 0.318 4.279 3.960 0.002 0.000 0.273 231 G C -0.302 174.586 174.900 -0.019 0.000 1.189 231 G CA -0.274 44.816 45.100 -0.017 0.000 0.881 231 G HN 0.434 nan 8.290 nan 0.000 0.535 232 T N 0.286 114.830 114.554 -0.016 0.000 2.946 232 T HA 0.355 4.706 4.350 0.002 0.000 0.311 232 T C 1.154 175.843 174.700 -0.018 0.000 1.063 232 T CA 0.761 62.852 62.100 -0.016 0.000 1.139 232 T CB 0.547 69.408 68.868 -0.011 0.000 0.994 232 T HN 0.736 nan 8.240 nan 0.000 0.547 233 G N 1.575 110.366 108.800 -0.016 0.000 2.441 233 G HA2 0.352 4.313 3.960 0.002 0.000 0.243 233 G HA3 0.352 4.313 3.960 0.002 0.000 0.243 233 G C -0.065 174.828 174.900 -0.011 0.000 1.281 233 G CA -0.670 44.422 45.100 -0.013 0.000 0.854 233 G HN 0.682 nan 8.290 nan 0.000 0.560 234 V N 2.945 122.852 119.914 -0.012 0.000 2.364 234 V HA 0.095 4.216 4.120 0.002 0.000 0.252 234 V C 0.118 176.204 176.094 -0.013 0.000 1.075 234 V CA 0.159 62.450 62.300 -0.014 0.000 1.033 234 V CB 0.663 32.476 31.823 -0.016 0.000 1.116 234 V HN 0.744 nan 8.190 nan 0.000 0.488 235 D N 2.019 122.412 120.400 -0.012 0.000 2.474 235 D HA 0.129 4.770 4.640 0.002 0.000 0.213 235 D C 0.975 177.267 176.300 -0.013 0.000 1.120 235 D CA 0.533 54.527 54.000 -0.011 0.000 0.836 235 D CB 1.270 42.068 40.800 -0.004 0.000 1.019 235 D HN 0.705 nan 8.370 nan 0.000 0.507 236 T N -3.373 111.173 114.554 -0.014 0.000 2.864 236 T HA 0.386 4.737 4.350 0.002 0.000 0.299 236 T C -2.480 172.211 174.700 -0.016 0.000 1.166 236 T CA -1.694 60.398 62.100 -0.014 0.000 1.007 236 T CB 2.582 71.444 68.868 -0.010 0.000 1.219 236 T HN -0.418 nan 8.240 nan 0.000 0.506 237 P HA -0.051 nan 4.420 nan 0.000 0.217 237 P C 1.057 178.349 177.300 -0.013 0.000 1.148 237 P CA 1.107 64.198 63.100 -0.015 0.000 0.828 237 P CB 0.126 31.817 31.700 -0.014 0.000 0.783 238 E N -0.564 119.629 120.200 -0.011 0.000 2.047 238 E HA -0.155 4.196 4.350 0.002 0.000 0.191 238 E C 1.794 178.386 176.600 -0.012 0.000 0.987 238 E CA 1.146 57.539 56.400 -0.010 0.000 0.799 238 E CB -0.887 28.808 29.700 -0.008 0.000 0.752 238 E HN 0.252 nan 8.360 nan 0.000 0.449 239 D N 0.118 120.510 120.400 -0.013 0.000 2.149 239 D HA -0.164 4.477 4.640 0.002 0.000 0.198 239 D C 1.917 178.206 176.300 -0.019 0.000 0.990 239 D CA 0.721 54.712 54.000 -0.015 0.000 0.839 239 D CB -0.153 40.638 40.800 -0.014 0.000 0.948 239 D HN 0.084 nan 8.370 nan 0.000 0.460 240 L N 1.235 122.447 121.223 -0.018 0.000 2.044 240 L HA -0.082 4.259 4.340 0.002 0.000 0.205 240 L C 2.100 178.959 176.870 -0.019 0.000 1.075 240 L CA 1.665 56.494 54.840 -0.019 0.000 0.747 240 L CB -0.480 41.568 42.059 -0.017 0.000 0.903 240 L HN -0.087 nan 8.230 nan 0.000 0.435 241 E N -0.550 119.641 120.200 -0.015 0.000 2.058 241 E HA -0.313 4.038 4.350 0.002 0.000 0.194 241 E C 2.365 178.954 176.600 -0.017 0.000 0.997 241 E CA 1.523 57.915 56.400 -0.014 0.000 0.801 241 E CB -0.145 29.548 29.700 -0.011 0.000 0.746 241 E HN 0.410 nan 8.360 nan 0.000 0.450 242 R N 0.453 120.942 120.500 -0.018 0.000 2.081 242 R HA -0.136 4.205 4.340 0.002 0.000 0.235 242 R C 2.221 178.505 176.300 -0.027 0.000 1.131 242 R CA 1.415 57.503 56.100 -0.019 0.000 0.960 242 R CB -0.159 30.131 30.300 -0.017 0.000 0.856 242 R HN 0.040 nan 8.270 nan 0.000 0.436 243 V N 1.110 121.004 119.914 -0.034 0.000 2.548 243 V HA -0.146 3.975 4.120 0.002 0.000 0.249 243 V C 2.319 178.376 176.094 -0.062 0.000 1.055 243 V CA 1.664 63.934 62.300 -0.051 0.000 1.065 243 V CB -0.525 31.263 31.823 -0.058 0.000 0.681 243 V HN 0.370 nan 8.190 nan 0.000 0.462 244 R N 0.286 120.759 120.500 -0.045 0.000 2.170 244 R HA -0.054 4.287 4.340 0.002 0.000 0.242 244 R C 1.257 177.536 176.300 -0.035 0.000 1.145 244 R CA 1.010 57.086 56.100 -0.039 0.000 0.984 244 R CB -0.341 29.948 30.300 -0.019 0.000 0.869 244 R HN 0.562 nan 8.270 nan 0.000 0.455 245 A N 0.000 122.801 122.820 -0.031 0.000 2.254 245 A HA 0.000 4.321 4.320 0.002 0.000 0.244 245 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 245 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486