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 1xnc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKc DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFTcHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.840 177.584 0.426 0.000 1.274 1 A CA 0.000 52.274 52.037 0.396 0.000 0.836 1 A CB 0.000 19.248 19.000 0.414 0.000 0.831 2 S N 1.232 117.133 115.700 0.334 0.000 2.537 2 S HA 0.602 5.073 4.470 0.002 0.000 0.275 2 S C 0.625 175.355 174.600 0.218 0.000 1.272 2 S CA 0.343 58.683 58.200 0.234 0.000 1.050 2 S CB 0.804 64.098 63.200 0.157 0.000 0.961 2 S HN 1.218 nan 8.310 nan 0.000 0.496 3 T N -0.468 114.082 114.554 -0.007 0.000 2.913 3 T HA 0.443 4.794 4.350 0.002 0.000 0.287 3 T C -0.063 174.552 174.700 -0.142 0.000 1.008 3 T CA -0.703 61.172 62.100 -0.375 0.000 1.067 3 T CB 0.957 69.583 68.868 -0.403 0.000 0.996 3 T HN 0.627 nan 8.240 nan 0.000 0.513 4 D N -1.100 119.222 120.400 -0.130 0.000 2.556 4 D HA 0.142 4.783 4.640 0.002 0.000 0.237 4 D C -0.635 175.740 176.300 0.125 0.000 1.296 4 D CA -0.403 53.625 54.000 0.046 0.000 0.807 4 D CB -0.200 40.680 40.800 0.133 0.000 1.084 4 D HN 0.547 nan 8.370 nan 0.000 0.510 5 Y N 0.854 121.112 120.300 -0.070 0.000 2.442 5 Y HA 0.461 5.012 4.550 0.002 0.000 0.344 5 Y C -1.802 174.120 175.900 0.037 0.000 0.976 5 Y CA -1.544 56.549 58.100 -0.011 0.000 1.040 5 Y CB 1.749 40.201 38.460 -0.014 0.000 1.228 5 Y HN 0.137 nan 8.280 nan 0.000 0.451 6 W N 8.827 129.626 121.300 -0.835 0.000 2.411 6 W HA 0.457 5.119 4.660 0.002 0.000 0.317 6 W C -1.727 174.275 176.519 -0.862 0.000 1.030 6 W CA -0.851 56.117 57.345 -0.628 0.000 1.239 6 W CB 1.801 31.031 29.460 -0.383 0.000 1.304 6 W HN 0.658 nan 8.180 nan 0.000 0.437 7 Q N 5.325 124.523 119.800 -1.004 0.000 2.314 7 Q HA 0.241 4.582 4.340 0.002 0.000 0.259 7 Q C -1.524 173.804 176.000 -1.121 0.000 0.951 7 Q CA 0.030 55.298 55.803 -0.893 0.000 0.909 7 Q CB 1.030 29.471 28.738 -0.493 0.000 1.236 7 Q HN 0.597 nan 8.270 nan 0.000 0.444 8 N N 4.481 122.681 118.700 -0.833 0.000 2.685 8 N HA 0.261 5.002 4.740 0.002 0.000 0.252 8 N C -2.118 173.280 175.510 -0.188 0.000 1.261 8 N CA -0.389 52.280 53.050 -0.635 0.000 0.768 8 N CB 0.458 38.486 38.487 -0.764 0.000 1.304 8 N HN 0.611 nan 8.380 nan 0.000 0.536 9 W N 3.358 124.523 121.300 -0.226 0.000 2.702 9 W HA 0.554 5.215 4.660 0.002 0.000 0.331 9 W C -1.032 175.487 176.519 0.001 0.000 1.049 9 W CA -0.316 56.973 57.345 -0.093 0.000 1.230 9 W CB 1.870 31.298 29.460 -0.054 0.000 1.408 9 W HN 0.107 nan 8.180 nan 0.000 0.492 10 T N 3.675 117.664 114.554 -0.941 0.000 2.916 10 T HA 0.154 4.505 4.350 0.002 0.000 0.305 10 T C 0.143 174.070 174.700 -1.287 0.000 1.119 10 T CA -0.380 61.185 62.100 -0.891 0.000 1.008 10 T CB 1.125 69.766 68.868 -0.378 0.000 1.129 10 T HN 0.532 nan 8.240 nan 0.000 0.480 11 D N 1.537 121.344 120.400 -0.988 0.000 2.336 11 D HA 0.250 4.891 4.640 0.002 0.000 0.229 11 D C 1.524 177.668 176.300 -0.261 0.000 1.061 11 D CA 0.849 54.523 54.000 -0.544 0.000 0.875 11 D CB -0.328 40.360 40.800 -0.186 0.000 0.904 11 D HN 1.097 nan 8.370 nan 0.000 0.525 12 G N -1.031 107.610 108.800 -0.265 0.000 2.213 12 G HA2 -0.154 3.807 3.960 0.002 0.000 0.236 12 G HA3 -0.154 3.807 3.960 0.002 0.000 0.236 12 G C 0.627 175.469 174.900 -0.096 0.000 0.991 12 G CA -0.116 44.893 45.100 -0.152 0.000 0.629 12 G HN 0.788 nan 8.290 nan 0.000 0.517 13 G N 0.160 108.913 108.800 -0.078 0.000 2.403 13 G HA2 0.677 4.638 3.960 0.002 0.000 0.259 13 G HA3 0.677 4.638 3.960 0.002 0.000 0.259 13 G C 1.191 176.070 174.900 -0.035 0.000 1.244 13 G CA 1.377 46.453 45.100 -0.040 0.000 0.849 13 G HN 1.849 nan 8.290 nan 0.000 0.532 14 G N 0.905 109.688 108.800 -0.028 0.000 2.575 14 G HA2 -0.225 3.736 3.960 0.002 0.000 0.267 14 G HA3 -0.225 3.736 3.960 0.002 0.000 0.267 14 G C -0.086 174.791 174.900 -0.038 0.000 1.264 14 G CA 0.224 45.312 45.100 -0.020 0.000 0.935 14 G HN 1.030 nan 8.290 nan 0.000 0.568 15 I N 0.065 120.618 120.570 -0.030 0.000 2.378 15 I HA 0.517 4.688 4.170 0.002 0.000 0.291 15 I C -0.126 175.944 176.117 -0.077 0.000 0.992 15 I CA -0.811 60.462 61.300 -0.046 0.000 1.154 15 I CB 1.998 39.982 38.000 -0.027 0.000 1.315 15 I HN 0.350 nan 8.210 nan 0.000 0.448 16 V N 6.144 125.979 119.914 -0.132 0.000 2.398 16 V HA 0.238 4.359 4.120 0.002 0.000 0.282 16 V C -0.131 175.899 176.094 -0.106 0.000 1.014 16 V CA -0.686 61.474 62.300 -0.234 0.000 0.838 16 V CB 1.409 32.970 31.823 -0.437 0.000 1.018 16 V HN 0.765 nan 8.190 nan 0.000 0.432 17 N N 4.022 122.705 118.700 -0.027 0.000 2.645 17 N HA 0.497 5.238 4.740 0.002 0.000 0.233 17 N C -0.231 175.336 175.510 0.095 0.000 1.058 17 N CA -0.210 52.858 53.050 0.031 0.000 0.942 17 N CB 1.195 39.703 38.487 0.037 0.000 1.210 17 N HN 0.756 nan 8.380 nan 0.000 0.512 18 A N 3.447 126.343 122.820 0.127 0.000 2.276 18 A HA 0.477 4.798 4.320 0.002 0.000 0.316 18 A C -0.343 177.437 177.584 0.327 0.000 1.229 18 A CA -0.519 51.684 52.037 0.276 0.000 0.851 18 A CB 1.094 20.256 19.000 0.270 0.000 1.165 18 A HN 0.407 nan 8.150 nan 0.000 0.513 19 V N 3.623 123.727 119.914 0.316 0.000 2.384 19 V HA 0.232 4.353 4.120 0.002 0.000 0.287 19 V C 0.014 176.071 176.094 -0.061 0.000 1.020 19 V CA -0.893 61.480 62.300 0.121 0.000 0.850 19 V CB 1.492 33.368 31.823 0.088 0.000 0.987 19 V HN 0.892 nan 8.190 nan 0.000 0.436 20 N N 4.184 122.603 118.700 -0.469 0.000 2.482 20 N HA 0.283 5.024 4.740 0.002 0.000 0.242 20 N C 0.327 175.598 175.510 -0.398 0.000 1.100 20 N CA 0.207 52.688 53.050 -0.948 0.000 0.946 20 N CB 1.303 38.965 38.487 -1.375 0.000 1.227 20 N HN 0.807 nan 8.380 nan 0.000 0.508 21 G N 1.262 109.943 108.800 -0.199 0.000 2.535 21 G HA2 0.242 4.203 3.960 0.002 0.000 0.282 21 G HA3 0.242 4.203 3.960 0.002 0.000 0.282 21 G C -0.349 174.498 174.900 -0.089 0.000 1.350 21 G CA -0.496 44.548 45.100 -0.092 0.000 1.039 21 G HN 0.605 nan 8.290 nan 0.000 0.509 22 S N -0.926 114.746 115.700 -0.047 0.000 2.576 22 S HA 0.506 4.977 4.470 0.002 0.000 0.276 22 S C 1.248 175.841 174.600 -0.012 0.000 1.339 22 S CA 0.379 58.557 58.200 -0.037 0.000 1.039 22 S CB 0.676 63.860 63.200 -0.026 0.000 0.902 22 S HN 2.371 nan 8.310 nan 0.000 0.516 23 G N 2.518 111.311 108.800 -0.010 0.000 2.622 23 G HA2 -0.213 3.748 3.960 0.002 0.000 0.307 23 G HA3 -0.213 3.748 3.960 0.002 0.000 0.307 23 G C 0.687 175.615 174.900 0.046 0.000 1.226 23 G CA 0.221 45.332 45.100 0.020 0.000 0.997 23 G HN 1.888 nan 8.290 nan 0.000 0.551 24 G N 0.796 109.657 108.800 0.102 0.000 3.371 24 G HA2 0.357 4.318 3.960 0.002 0.000 0.248 24 G HA3 0.357 4.318 3.960 0.002 0.000 0.248 24 G C 0.460 175.494 174.900 0.223 0.000 1.161 24 G CA 0.815 46.012 45.100 0.162 0.000 0.796 24 G HN 0.764 nan 8.290 nan 0.000 0.539 25 N N 0.269 119.063 118.700 0.157 0.000 2.498 25 N HA 0.441 5.182 4.740 0.002 0.000 0.287 25 N C -1.148 174.484 175.510 0.203 0.000 1.097 25 N CA -0.388 52.750 53.050 0.146 0.000 0.973 25 N CB 1.296 39.827 38.487 0.073 0.000 1.153 25 N HN 0.231 nan 8.380 nan 0.000 0.472 26 Y N -0.487 119.894 120.300 0.135 0.000 2.597 26 Y HA 0.568 5.119 4.550 0.002 0.000 0.340 26 Y C -1.303 174.720 175.900 0.205 0.000 1.097 26 Y CA -1.075 57.122 58.100 0.162 0.000 1.037 26 Y CB 0.787 39.459 38.460 0.353 0.000 1.305 26 Y HN 0.431 nan 8.280 nan 0.000 0.463 27 S N 0.776 116.675 115.700 0.331 0.000 2.595 27 S HA 0.918 5.389 4.470 0.002 0.000 0.281 27 S C -1.808 173.028 174.600 0.393 0.000 1.117 27 S CA -0.761 57.587 58.200 0.245 0.000 0.873 27 S CB 1.798 65.086 63.200 0.147 0.000 1.108 27 S HN 1.038 nan 8.310 nan 0.000 0.477 28 V N 1.690 121.833 119.914 0.382 0.000 2.733 28 V HA 0.578 4.699 4.120 0.002 0.000 0.306 28 V C -1.400 174.934 176.094 0.400 0.000 1.084 28 V CA -0.834 61.705 62.300 0.397 0.000 0.905 28 V CB 2.029 34.139 31.823 0.477 0.000 1.010 28 V HN 0.963 nan 8.190 nan 0.000 0.424 29 N N 3.416 122.279 118.700 0.271 0.000 2.354 29 N HA 0.607 5.348 4.740 0.002 0.000 0.287 29 N C -1.270 174.359 175.510 0.200 0.000 1.016 29 N CA -0.338 52.805 53.050 0.155 0.000 0.871 29 N CB 2.669 41.184 38.487 0.047 0.000 1.299 29 N HN 0.887 nan 8.380 nan 0.000 0.482 30 W N 0.914 122.153 121.300 -0.102 0.000 2.950 30 W HA 0.727 5.387 4.660 0.001 0.000 0.340 30 W C -0.994 175.467 176.519 -0.096 0.000 1.139 30 W CA -1.072 56.163 57.345 -0.184 0.000 1.188 30 W CB 0.854 30.091 29.460 -0.370 0.000 1.426 30 W HN 0.432 nan 8.180 nan 0.000 0.531 31 S N 2.044 117.803 115.700 0.098 0.000 2.566 31 S HA 0.320 4.791 4.470 0.002 0.000 0.273 31 S C -0.643 173.992 174.600 0.058 0.000 1.157 31 S CA -1.030 57.176 58.200 0.010 0.000 0.938 31 S CB 1.074 64.244 63.200 -0.051 0.000 1.087 31 S HN 0.811 nan 8.310 nan 0.000 0.474 32 N N 1.439 120.174 118.700 0.058 0.000 2.686 32 N HA -0.154 4.587 4.740 0.002 0.000 0.261 32 N C 0.288 175.826 175.510 0.048 0.000 1.001 32 N CA 1.624 54.696 53.050 0.037 0.000 0.764 32 N CB -1.409 37.078 38.487 0.000 0.000 0.898 32 N HN 1.090 nan 8.380 nan 0.000 0.544 33 T N -3.752 110.871 114.554 0.116 0.000 2.849 33 T HA 0.677 5.028 4.350 0.002 0.000 0.276 33 T C 1.260 175.975 174.700 0.026 0.000 0.971 33 T CA -0.084 62.077 62.100 0.102 0.000 0.949 33 T CB 2.146 71.165 68.868 0.251 0.000 1.093 33 T HN 0.175 nan 8.240 nan 0.000 0.545 34 G N -0.110 108.714 108.800 0.041 0.000 3.411 34 G HA2 0.286 4.247 3.960 0.002 0.000 0.186 34 G HA3 0.286 4.247 3.960 0.002 0.000 0.186 34 G C -0.308 174.669 174.900 0.129 0.000 1.766 34 G CA -0.708 44.403 45.100 0.019 0.000 0.971 34 G HN 0.943 nan 8.290 nan 0.000 0.590 35 N N -0.615 118.227 118.700 0.236 0.000 2.399 35 N HA 0.555 5.296 4.740 0.002 0.000 0.295 35 N C -1.494 174.149 175.510 0.221 0.000 1.048 35 N CA -0.586 52.655 53.050 0.317 0.000 0.886 35 N CB 1.530 40.304 38.487 0.479 0.000 1.185 35 N HN 0.335 nan 8.380 nan 0.000 0.487 36 F N 0.484 120.491 119.950 0.094 0.000 2.668 36 F HA 0.688 5.216 4.527 0.002 0.000 0.309 36 F C -1.940 173.906 175.800 0.076 0.000 1.117 36 F CA -0.835 57.180 58.000 0.025 0.000 0.951 36 F CB 1.000 39.898 39.000 -0.169 0.000 1.323 36 F HN 0.012 nan 8.300 nan 0.000 0.451 37 V N 2.711 122.751 119.914 0.210 0.000 2.612 37 V HA 0.663 4.784 4.120 0.002 0.000 0.301 37 V C -1.190 174.889 176.094 -0.026 0.000 1.059 37 V CA -0.679 61.574 62.300 -0.078 0.000 0.886 37 V CB 1.572 33.250 31.823 -0.241 0.000 1.007 37 V HN 0.852 nan 8.190 nan 0.000 0.426 38 V N 3.212 123.076 119.914 -0.084 0.000 2.709 38 V HA 1.045 5.166 4.120 0.002 0.000 0.308 38 V C 0.381 176.194 176.094 -0.468 0.000 1.062 38 V CA 0.158 62.281 62.300 -0.296 0.000 0.901 38 V CB 1.816 33.577 31.823 -0.103 0.000 1.003 38 V HN 1.154 nan 8.190 nan 0.000 0.425 39 G N 3.515 111.842 108.800 -0.788 0.000 2.466 39 G HA2 0.524 4.485 3.960 0.002 0.000 0.291 39 G HA3 0.524 4.485 3.960 0.002 0.000 0.291 39 G C -1.966 172.618 174.900 -0.527 0.000 1.460 39 G CA -0.791 43.807 45.100 -0.837 0.000 0.791 39 G HN 0.509 nan 8.290 nan 0.000 0.505 40 K N -0.588 119.659 120.400 -0.254 0.000 2.328 40 K HA 0.821 5.142 4.320 0.002 0.000 0.246 40 K C 0.176 176.713 176.600 -0.105 0.000 0.955 40 K CA -0.192 56.081 56.287 -0.024 0.000 0.817 40 K CB 2.403 34.989 32.500 0.144 0.000 1.208 40 K HN 1.105 nan 8.250 nan 0.000 0.432 41 G N 0.841 109.492 108.800 -0.248 0.000 2.586 41 G HA2 0.209 4.170 3.960 0.002 0.000 0.105 41 G HA3 0.209 4.170 3.960 0.002 0.000 0.105 41 G C -1.796 172.645 174.900 -0.765 0.000 1.129 41 G CA -0.686 44.028 45.100 -0.643 0.000 1.127 41 G HN 0.454 nan 8.290 nan 0.000 0.532 42 W N 0.720 122.142 121.300 0.203 0.000 2.736 42 W HA 0.475 5.136 4.660 0.002 0.000 0.335 42 W C 0.807 177.378 176.519 0.087 0.000 1.059 42 W CA -0.242 57.200 57.345 0.162 0.000 1.226 42 W CB 1.728 31.248 29.460 0.100 0.000 1.416 42 W HN 0.510 nan 8.180 nan 0.000 0.505 43 T N 1.199 115.902 114.554 0.247 0.000 2.788 43 T HA -0.091 4.260 4.350 0.002 0.000 0.268 43 T C 0.702 175.433 174.700 0.052 0.000 1.044 43 T CA 1.461 63.580 62.100 0.031 0.000 1.139 43 T CB -0.026 68.930 68.868 0.147 0.000 0.867 43 T HN 0.208 nan 8.240 nan 0.000 0.454 44 T N 1.826 116.472 114.554 0.155 0.000 2.833 44 T HA 0.560 4.911 4.350 0.002 0.000 0.297 44 T C 0.431 175.219 174.700 0.146 0.000 1.015 44 T CA -0.756 61.425 62.100 0.135 0.000 0.963 44 T CB 1.494 70.421 68.868 0.098 0.000 0.955 44 T HN 0.271 nan 8.240 nan 0.000 0.449 45 G N 1.599 110.527 108.800 0.214 0.000 2.606 45 G HA2 0.484 4.445 3.960 0.002 0.000 0.252 45 G HA3 0.484 4.445 3.960 0.002 0.000 0.252 45 G C -0.409 174.347 174.900 -0.239 0.000 1.206 45 G CA -0.370 44.842 45.100 0.186 0.000 0.861 45 G HN 0.692 nan 8.290 nan 0.000 0.561 46 S N 0.126 115.535 115.700 -0.484 0.000 2.540 46 S HA 0.616 5.087 4.470 0.002 0.000 0.275 46 S C -1.926 172.186 174.600 -0.813 0.000 1.123 46 S CA -1.253 56.422 58.200 -0.875 0.000 0.907 46 S CB 2.545 65.469 63.200 -0.461 0.000 1.081 46 S HN 0.324 nan 8.310 nan 0.000 0.476 47 P HA 0.122 nan 4.420 nan 0.000 0.233 47 P C 0.460 177.385 177.300 -0.624 0.000 1.167 47 P CA 0.544 63.176 63.100 -0.780 0.000 0.770 47 P CB -0.115 31.049 31.700 -0.893 0.000 0.837 48 F N -0.314 119.495 119.950 -0.235 0.000 2.727 48 F HA 0.300 4.828 4.527 0.001 0.000 0.302 48 F C 1.516 177.227 175.800 -0.147 0.000 1.097 48 F CA -0.988 56.905 58.000 -0.178 0.000 1.330 48 F CB -0.614 38.276 39.000 -0.184 0.000 1.084 48 F HN -0.227 nan 8.300 nan 0.000 0.578 49 R N 0.547 121.027 120.500 -0.033 0.000 2.543 49 R HA 0.276 4.617 4.340 0.002 0.000 0.277 49 R C -0.526 175.738 176.300 -0.060 0.000 1.074 49 R CA 0.328 56.350 56.100 -0.130 0.000 1.076 49 R CB 0.472 30.580 30.300 -0.319 0.000 0.993 49 R HN -0.046 nan 8.270 nan 0.000 0.459 50 T N 5.616 120.106 114.554 -0.106 0.000 2.772 50 T HA 0.371 4.722 4.350 0.002 0.000 0.288 50 T C -0.472 174.173 174.700 -0.090 0.000 0.994 50 T CA -0.492 61.578 62.100 -0.050 0.000 0.951 50 T CB 0.615 69.466 68.868 -0.029 0.000 0.933 50 T HN 0.350 nan 8.240 nan 0.000 0.447 51 I N 4.364 124.913 120.570 -0.036 0.000 2.353 51 I HA 0.321 4.492 4.170 0.002 0.000 0.293 51 I C 0.424 176.516 176.117 -0.042 0.000 0.992 51 I CA -0.399 60.914 61.300 0.022 0.000 1.268 51 I CB 0.932 39.008 38.000 0.126 0.000 1.387 51 I HN 0.492 nan 8.210 nan 0.000 0.478 52 N N 6.315 124.865 118.700 -0.251 0.000 2.361 52 N HA 0.585 5.326 4.740 0.002 0.000 0.302 52 N C -1.286 173.752 175.510 -0.786 0.000 1.074 52 N CA -0.551 52.066 53.050 -0.722 0.000 0.850 52 N CB 2.573 40.157 38.487 -1.506 0.000 1.228 52 N HN 0.589 nan 8.380 nan 0.000 0.491 53 Y N -1.112 118.746 120.300 -0.737 0.000 2.656 53 Y HA 0.480 5.030 4.550 0.001 0.000 0.334 53 Y C -1.799 174.058 175.900 -0.072 0.000 1.179 53 Y CA -1.195 56.696 58.100 -0.349 0.000 1.050 53 Y CB 1.378 39.796 38.460 -0.069 0.000 1.308 53 Y HN 0.507 nan 8.280 nan 0.000 0.456 54 N N 1.291 120.141 118.700 0.251 0.000 2.533 54 N HA 0.668 5.409 4.740 0.002 0.000 0.289 54 N C -1.758 173.929 175.510 0.294 0.000 1.103 54 N CA -0.499 52.676 53.050 0.207 0.000 0.877 54 N CB 1.648 40.336 38.487 0.334 0.000 1.419 54 N HN 1.053 nan 8.380 nan 0.000 0.517 55 A N 2.577 125.574 122.820 0.295 0.000 2.506 55 A HA 0.426 4.747 4.320 0.002 0.000 0.320 55 A C 1.304 179.016 177.584 0.212 0.000 1.424 55 A CA -0.273 51.927 52.037 0.272 0.000 1.044 55 A CB -0.015 19.164 19.000 0.298 0.000 1.140 55 A HN 0.874 nan 8.150 nan 0.000 0.538 56 G N 1.328 110.230 108.800 0.170 0.000 2.443 56 G HA2 0.199 4.160 3.960 0.002 0.000 0.219 56 G HA3 0.199 4.160 3.960 0.002 0.000 0.219 56 G C 0.396 175.385 174.900 0.147 0.000 1.131 56 G CA 1.088 46.270 45.100 0.136 0.000 0.775 56 G HN 0.680 nan 8.290 nan 0.000 0.547 57 V N -0.179 119.847 119.914 0.186 0.000 2.569 57 V HA 0.460 4.581 4.120 0.002 0.000 0.301 57 V C -1.457 174.849 176.094 0.354 0.000 1.044 57 V CA -0.988 61.431 62.300 0.200 0.000 0.874 57 V CB 2.154 34.057 31.823 0.134 0.000 1.002 57 V HN 0.351 nan 8.190 nan 0.000 0.424 58 W N 6.152 127.515 121.300 0.105 0.000 2.563 58 W HA 0.693 5.354 4.660 0.001 0.000 0.301 58 W C -0.694 175.887 176.519 0.104 0.000 1.006 58 W CA -0.701 56.729 57.345 0.141 0.000 1.382 58 W CB 1.707 31.252 29.460 0.143 0.000 1.262 58 W HN 0.634 nan 8.180 nan 0.000 0.403 59 A N 7.600 130.176 122.820 -0.407 0.000 3.297 59 A HA 0.371 4.692 4.320 0.002 0.000 0.304 59 A C -2.695 174.551 177.584 -0.564 0.000 0.963 59 A CA -1.089 50.696 52.037 -0.419 0.000 0.935 59 A CB 0.277 19.140 19.000 -0.228 0.000 1.093 59 A HN 0.267 nan 8.150 nan 0.000 0.480 60 P HA 0.212 nan 4.420 nan 0.000 0.279 60 P C -0.724 176.415 177.300 -0.269 0.000 1.239 60 P CA -0.246 62.585 63.100 -0.449 0.000 0.789 60 P CB 1.084 32.599 31.700 -0.309 0.000 0.933 61 N N 1.350 119.910 118.700 -0.234 0.000 2.908 61 N HA 0.423 5.164 4.740 0.002 0.000 0.316 61 N C 0.491 175.981 175.510 -0.033 0.000 1.619 61 N CA 0.114 53.078 53.050 -0.142 0.000 1.045 61 N CB 0.289 38.660 38.487 -0.193 0.000 1.357 61 N HN 0.749 nan 8.380 nan 0.000 0.501 62 G N 0.015 108.845 108.800 0.050 0.000 2.334 62 G HA2 -0.113 3.848 3.960 0.002 0.000 0.249 62 G HA3 -0.113 3.848 3.960 0.002 0.000 0.249 62 G C -1.249 173.778 174.900 0.211 0.000 1.327 62 G CA -1.070 44.103 45.100 0.122 0.000 0.979 62 G HN 0.332 nan 8.290 nan 0.000 0.471 63 N N 0.751 119.587 118.700 0.225 0.000 2.405 63 N HA 0.494 5.236 4.740 0.002 0.000 0.260 63 N C 0.073 175.703 175.510 0.199 0.000 1.152 63 N CA 0.471 53.670 53.050 0.248 0.000 0.948 63 N CB 0.262 38.877 38.487 0.212 0.000 1.111 63 N HN 1.039 nan 8.380 nan 0.000 0.485 64 G N 2.486 111.433 108.800 0.246 0.000 2.742 64 G HA2 0.416 4.377 3.960 0.002 0.000 0.296 64 G HA3 0.416 4.377 3.960 0.002 0.000 0.296 64 G C -2.071 173.151 174.900 0.537 0.000 1.436 64 G CA -0.400 44.846 45.100 0.243 0.000 0.928 64 G HN 0.385 nan 8.290 nan 0.000 0.520 65 Y N 0.206 120.827 120.300 0.535 0.000 2.409 65 Y HA 0.654 5.206 4.550 0.002 0.000 0.343 65 Y C -0.274 175.757 175.900 0.219 0.000 0.973 65 Y CA -1.793 56.579 58.100 0.453 0.000 1.064 65 Y CB 2.319 40.971 38.460 0.319 0.000 1.207 65 Y HN 0.476 nan 8.280 nan 0.000 0.452 66 L N 3.068 124.292 121.223 0.002 0.000 2.277 66 L HA 0.746 5.087 4.340 0.002 0.000 0.284 66 L C -0.362 176.446 176.870 -0.103 0.000 1.028 66 L CA 0.179 54.741 54.840 -0.463 0.000 0.835 66 L CB 0.766 42.079 42.059 -1.243 0.000 1.215 66 L HN 0.738 nan 8.230 nan 0.000 0.425 67 T N 4.176 118.728 114.554 -0.003 0.000 2.889 67 T HA 0.437 4.788 4.350 0.002 0.000 0.315 67 T C -1.403 173.336 174.700 0.065 0.000 1.291 67 T CA -0.598 61.566 62.100 0.107 0.000 1.028 67 T CB 0.936 70.011 68.868 0.345 0.000 1.235 67 T HN 0.556 nan 8.240 nan 0.000 0.491 68 L N 4.289 125.550 121.223 0.063 0.000 2.397 68 L HA 0.694 5.035 4.340 0.002 0.000 0.271 68 L C -1.282 175.629 176.870 0.067 0.000 1.148 68 L CA 0.044 54.905 54.840 0.035 0.000 0.825 68 L CB 0.387 42.431 42.059 -0.025 0.000 1.117 68 L HN 0.740 nan 8.230 nan 0.000 0.456 69 Y N 3.912 124.096 120.300 -0.194 0.000 2.479 69 Y HA 0.740 5.291 4.550 0.002 0.000 0.338 69 Y C -0.316 175.223 175.900 -0.603 0.000 1.055 69 Y CA -0.089 57.717 58.100 -0.491 0.000 1.023 69 Y CB 1.858 40.105 38.460 -0.355 0.000 1.287 69 Y HN 0.807 nan 8.280 nan 0.000 0.447 70 G N 2.312 109.960 108.800 -1.920 0.000 2.550 70 G HA2 0.469 4.430 3.960 0.002 0.000 0.293 70 G HA3 0.469 4.430 3.960 0.002 0.000 0.293 70 G C -2.589 171.113 174.900 -1.996 0.000 1.402 70 G CA -0.867 43.201 45.100 -1.719 0.000 0.784 70 G HN 0.566 nan 8.290 nan 0.000 0.482 71 W N -0.278 120.274 121.300 -1.246 0.000 3.033 71 W HA 0.678 5.339 4.660 0.002 0.000 0.336 71 W C 0.122 176.292 176.519 -0.582 0.000 1.173 71 W CA -0.380 56.415 57.345 -0.917 0.000 1.185 71 W CB 2.544 31.433 29.460 -0.952 0.000 1.425 71 W HN 0.758 nan 8.180 nan 0.000 0.536 72 T N -0.827 113.572 114.554 -0.257 0.000 2.916 72 T HA 0.787 5.138 4.350 0.002 0.000 0.292 72 T C -0.613 173.931 174.700 -0.261 0.000 1.055 72 T CA -1.168 60.698 62.100 -0.389 0.000 1.009 72 T CB 2.161 70.647 68.868 -0.635 0.000 1.118 72 T HN 0.435 nan 8.240 nan 0.000 0.497 73 R N 0.313 120.663 120.500 -0.250 0.000 2.832 73 R HA 0.670 5.011 4.340 0.002 0.000 0.271 73 R C -0.442 175.759 176.300 -0.165 0.000 0.996 73 R CA -0.946 55.041 56.100 -0.189 0.000 0.977 73 R CB 1.739 31.937 30.300 -0.171 0.000 1.168 73 R HN 0.923 nan 8.270 nan 0.000 0.482 74 S N 0.966 116.591 115.700 -0.124 0.000 3.527 74 S HA -0.089 4.382 4.470 0.002 0.000 0.409 74 S C -2.132 172.408 174.600 -0.099 0.000 0.900 74 S CA 0.220 58.364 58.200 -0.093 0.000 1.320 74 S CB -1.331 61.826 63.200 -0.071 0.000 0.915 74 S HN 0.533 nan 8.310 nan 0.000 0.575 75 P HA 0.513 nan 4.420 nan 0.000 0.283 75 P C -0.180 177.036 177.300 -0.139 0.000 1.278 75 P CA -1.000 62.040 63.100 -0.101 0.000 0.834 75 P CB 0.740 32.394 31.700 -0.077 0.000 1.150 76 L N 1.472 122.630 121.223 -0.108 0.000 2.433 76 L HA 0.256 4.597 4.340 0.002 0.000 0.275 76 L C -0.314 176.481 176.870 -0.125 0.000 1.128 76 L CA 0.501 55.280 54.840 -0.102 0.000 0.875 76 L CB -1.243 40.774 42.059 -0.070 0.000 1.171 76 L HN 0.190 nan 8.230 nan 0.000 0.463 77 I N 4.631 125.070 120.570 -0.218 0.000 2.569 77 I HA 0.331 4.502 4.170 0.002 0.000 0.290 77 I C -0.624 175.075 176.117 -0.697 0.000 1.088 77 I CA -0.643 60.391 61.300 -0.443 0.000 1.047 77 I CB 2.199 39.826 38.000 -0.621 0.000 1.237 77 I HN 0.517 nan 8.210 nan 0.000 0.421 78 E N 6.319 125.912 120.200 -1.011 0.000 2.133 78 E HA 0.395 4.746 4.350 0.002 0.000 0.274 78 E C -1.748 174.197 176.600 -1.092 0.000 0.930 78 E CA -0.567 54.815 56.400 -1.697 0.000 0.770 78 E CB 1.227 29.809 29.700 -1.862 0.000 1.104 78 E HN 0.470 nan 8.360 nan 0.000 0.403 79 Y N 2.423 122.080 120.300 -1.072 0.000 2.549 79 Y HA 0.665 5.216 4.550 0.002 0.000 0.339 79 Y C -1.656 173.840 175.900 -0.674 0.000 1.053 79 Y CA -1.184 56.531 58.100 -0.641 0.000 1.105 79 Y CB 0.931 39.294 38.460 -0.162 0.000 1.258 79 Y HN 0.331 nan 8.280 nan 0.000 0.478 80 Y N 0.192 120.478 120.300 -0.023 0.000 2.504 80 Y HA 0.631 5.182 4.550 0.002 0.000 0.344 80 Y C -1.270 174.809 175.900 0.298 0.000 1.023 80 Y CA -1.374 56.738 58.100 0.021 0.000 1.020 80 Y CB 2.696 40.966 38.460 -0.317 0.000 1.282 80 Y HN 0.564 nan 8.280 nan 0.000 0.454 81 V N 3.893 124.031 119.914 0.373 0.000 2.385 81 V HA 0.304 4.425 4.120 0.002 0.000 0.277 81 V C -0.894 175.368 176.094 0.280 0.000 1.012 81 V CA -0.817 61.608 62.300 0.208 0.000 0.832 81 V CB 1.229 32.952 31.823 -0.166 0.000 1.028 81 V HN 0.548 nan 8.190 nan 0.000 0.436 82 V N 3.991 124.142 119.914 0.397 0.000 2.408 82 V HA 0.286 4.407 4.120 0.002 0.000 0.267 82 V C 0.731 177.094 176.094 0.449 0.000 1.047 82 V CA 0.021 62.544 62.300 0.372 0.000 0.937 82 V CB 1.351 33.349 31.823 0.292 0.000 0.999 82 V HN 0.767 nan 8.190 nan 0.000 0.472 83 D N 1.813 122.409 120.400 0.328 0.000 2.324 83 D HA 0.134 4.775 4.640 0.002 0.000 0.212 83 D C 0.894 177.303 176.300 0.183 0.000 0.984 83 D CA 0.840 55.016 54.000 0.293 0.000 0.885 83 D CB 0.887 41.846 40.800 0.265 0.000 0.996 83 D HN 0.557 nan 8.370 nan 0.000 0.505 84 S N -1.527 114.249 115.700 0.125 0.000 2.638 84 S HA 0.657 5.128 4.470 0.002 0.000 0.274 84 S C -1.938 172.906 174.600 0.407 0.000 1.157 84 S CA -0.889 57.302 58.200 -0.015 0.000 0.826 84 S CB 0.813 63.847 63.200 -0.278 0.000 1.139 84 S HN 0.188 nan 8.310 nan 0.000 0.474 85 W N 0.034 121.620 121.300 0.476 0.000 2.940 85 W HA 0.810 5.471 4.660 0.001 0.000 0.394 85 W C 0.139 177.032 176.519 0.622 0.000 1.155 85 W CA -0.413 57.310 57.345 0.630 0.000 1.165 85 W CB 0.009 29.725 29.460 0.426 0.000 1.492 85 W HN 0.805 nan 8.180 nan 0.000 0.593 86 G N -0.050 109.199 108.800 0.748 0.000 3.223 86 G HA2 0.305 4.266 3.960 0.002 0.000 0.198 86 G HA3 0.305 4.266 3.960 0.002 0.000 0.198 86 G C 0.809 175.975 174.900 0.444 0.000 1.980 86 G CA 0.594 45.946 45.100 0.419 0.000 0.828 86 G HN 0.854 nan 8.290 nan 0.000 0.680 87 T N -3.055 111.728 114.554 0.382 0.000 3.081 87 T HA 0.174 4.526 4.350 0.002 0.000 0.255 87 T C 0.143 175.096 174.700 0.422 0.000 1.113 87 T CA 0.442 62.746 62.100 0.339 0.000 1.082 87 T CB -0.101 68.905 68.868 0.230 0.000 0.939 87 T HN 0.235 nan 8.240 nan 0.000 0.506 88 Y N 1.807 122.307 120.300 0.333 0.000 2.338 88 Y HA 0.576 5.127 4.550 0.002 0.000 0.333 88 Y C -0.313 175.600 175.900 0.021 0.000 0.968 88 Y CA -2.270 55.937 58.100 0.179 0.000 1.123 88 Y CB 1.346 39.895 38.460 0.149 0.000 1.165 88 Y HN -0.028 nan 8.280 nan 0.000 0.452 89 R N 8.325 128.286 120.500 -0.899 0.000 2.234 89 R HA 0.400 4.741 4.340 0.002 0.000 0.324 89 R C -2.658 172.696 176.300 -1.577 0.000 1.054 89 R CA -1.916 53.299 56.100 -1.476 0.000 0.912 89 R CB 0.664 30.180 30.300 -1.307 0.000 1.030 89 R HN 0.469 nan 8.270 nan 0.000 0.455 90 P HA 0.077 nan 4.420 nan 0.000 0.276 90 P C -0.990 175.606 177.300 -1.175 0.000 1.230 90 P CA -0.026 62.315 63.100 -1.264 0.000 0.776 90 P CB 1.545 32.468 31.700 -1.295 0.000 0.888 91 T N -0.278 113.603 114.554 -1.121 0.000 2.812 91 T HA 0.837 5.188 4.350 0.002 0.000 0.294 91 T C -0.120 173.870 174.700 -1.183 0.000 1.159 91 T CA -0.489 60.728 62.100 -1.472 0.000 1.008 91 T CB 1.865 70.083 68.868 -1.082 0.000 1.289 91 T HN 0.548 nan 8.240 nan 0.000 0.514 92 G N -0.151 107.916 108.800 -1.221 0.000 2.635 92 G HA2 0.512 4.473 3.960 0.002 0.000 0.194 92 G HA3 0.512 4.473 3.960 0.002 0.000 0.194 92 G C -1.026 173.794 174.900 -0.133 0.000 1.198 92 G CA -0.523 44.291 45.100 -0.477 0.000 0.972 92 G HN 0.869 nan 8.290 nan 0.000 0.520 93 T N 1.397 115.980 114.554 0.048 0.000 2.738 93 T HA 0.288 4.639 4.350 0.002 0.000 0.293 93 T C -0.449 174.411 174.700 0.267 0.000 0.913 93 T CA 0.200 62.380 62.100 0.133 0.000 1.103 93 T CB 0.186 69.098 68.868 0.074 0.000 0.880 93 T HN 0.375 nan 8.240 nan 0.000 0.526 94 Y N 4.099 124.513 120.300 0.190 0.000 2.632 94 Y HA 0.093 4.644 4.550 0.002 0.000 0.329 94 Y C 1.167 177.020 175.900 -0.077 0.000 1.174 94 Y CA 0.208 58.354 58.100 0.076 0.000 1.469 94 Y CB 0.548 39.047 38.460 0.065 0.000 1.242 94 Y HN 0.443 nan 8.280 nan 0.000 0.540 95 K N 3.958 123.831 120.400 -0.879 0.000 2.387 95 K HA 0.421 4.742 4.320 0.002 0.000 0.197 95 K C 0.551 176.440 176.600 -1.185 0.000 1.127 95 K CA 0.754 56.547 56.287 -0.824 0.000 0.950 95 K CB 0.850 32.933 32.500 -0.696 0.000 1.017 95 K HN 0.922 nan 8.250 nan 0.000 0.519 96 G N 0.500 108.376 108.800 -1.541 0.000 2.351 96 G HA2 0.127 4.088 3.960 0.002 0.000 0.279 96 G HA3 0.127 4.088 3.960 0.002 0.000 0.279 96 G C -1.312 173.276 174.900 -0.520 0.000 1.297 96 G CA -0.193 44.359 45.100 -0.912 0.000 0.886 96 G HN 0.060 nan 8.290 nan 0.000 0.493 97 T N -3.087 111.395 114.554 -0.121 0.000 2.901 97 T HA 0.850 5.201 4.350 0.002 0.000 0.293 97 T C -1.256 173.478 174.700 0.056 0.000 1.084 97 T CA -0.378 61.729 62.100 0.013 0.000 1.008 97 T CB 1.878 70.804 68.868 0.097 0.000 1.170 97 T HN 2.046 nan 8.240 nan 0.000 0.509 98 V N 0.622 120.591 119.914 0.091 0.000 2.932 98 V HA 0.720 4.841 4.120 0.002 0.000 0.307 98 V C -1.963 174.189 176.094 0.097 0.000 1.147 98 V CA -0.928 61.399 62.300 0.045 0.000 0.951 98 V CB 2.330 34.120 31.823 -0.054 0.000 1.031 98 V HN 1.004 nan 8.190 nan 0.000 0.426 99 K N 4.773 125.202 120.400 0.048 0.000 2.240 99 K HA 0.778 5.099 4.320 0.002 0.000 0.271 99 K C -1.155 175.463 176.600 0.029 0.000 1.018 99 K CA -0.010 56.333 56.287 0.092 0.000 0.874 99 K CB 1.352 33.888 32.500 0.059 0.000 1.098 99 K HN 0.756 nan 8.250 nan 0.000 0.458 100 c N 1.926 120.593 118.600 0.111 0.000 2.686 100 c HA 0.352 4.923 4.570 0.002 0.000 0.318 100 c C -0.746 173.456 174.090 0.186 0.000 1.160 100 c CA -1.174 55.166 56.329 0.017 0.000 1.396 100 c CB 1.196 43.534 42.510 -0.286 0.000 1.924 100 c HN 1.012 nan 8.230 nan 0.000 0.471 101 D N 1.659 122.125 120.400 0.111 0.000 2.708 101 D HA -0.188 4.453 4.640 0.002 0.000 0.236 101 D C 1.247 177.629 176.300 0.137 0.000 1.146 101 D CA 1.782 55.859 54.000 0.129 0.000 0.662 101 D CB -1.103 39.798 40.800 0.169 0.000 1.059 101 D HN 1.564 nan 8.370 nan 0.000 0.428 102 G N -1.283 107.581 108.800 0.106 0.000 2.205 102 G HA2 -0.206 3.755 3.960 0.002 0.000 0.261 102 G HA3 -0.206 3.755 3.960 0.002 0.000 0.261 102 G C 0.553 175.503 174.900 0.084 0.000 0.980 102 G CA 0.650 45.799 45.100 0.082 0.000 0.632 102 G HN 0.953 nan 8.290 nan 0.000 0.533 103 G N -1.287 107.594 108.800 0.135 0.000 2.511 103 G HA2 0.669 4.630 3.960 0.002 0.000 0.318 103 G HA3 0.669 4.630 3.960 0.002 0.000 0.318 103 G C -0.621 174.319 174.900 0.067 0.000 1.210 103 G CA 0.325 45.448 45.100 0.038 0.000 0.969 103 G HN 0.539 nan 8.290 nan 0.000 0.484 104 T N 0.792 115.320 114.554 -0.043 0.000 2.794 104 T HA 0.515 4.866 4.350 0.002 0.000 0.280 104 T C -1.303 173.378 174.700 -0.032 0.000 0.987 104 T CA 0.101 62.233 62.100 0.053 0.000 0.993 104 T CB 0.693 69.590 68.868 0.048 0.000 0.939 104 T HN 0.311 nan 8.240 nan 0.000 0.449 105 Y N 1.085 121.454 120.300 0.115 0.000 2.429 105 Y HA 0.409 4.960 4.550 0.002 0.000 0.342 105 Y C 0.397 176.338 175.900 0.068 0.000 1.004 105 Y CA -1.262 56.927 58.100 0.148 0.000 1.075 105 Y CB 1.262 39.876 38.460 0.258 0.000 1.214 105 Y HN 0.514 nan 8.280 nan 0.000 0.455 106 D N 2.721 123.211 120.400 0.150 0.000 2.225 106 D HA 0.407 5.048 4.640 0.002 0.000 0.249 106 D C -0.466 175.667 176.300 -0.278 0.000 1.052 106 D CA -0.037 53.893 54.000 -0.117 0.000 0.909 106 D CB 1.722 42.365 40.800 -0.262 0.000 1.186 106 D HN 0.389 nan 8.370 nan 0.000 0.431 107 I N 2.152 122.429 120.570 -0.487 0.000 2.354 107 I HA 0.277 4.449 4.170 0.002 0.000 0.292 107 I C -0.786 174.964 176.117 -0.611 0.000 0.989 107 I CA -0.635 60.445 61.300 -0.366 0.000 1.188 107 I CB 0.719 38.552 38.000 -0.278 0.000 1.342 107 I HN 0.184 nan 8.210 nan 0.000 0.457 108 Y N 2.587 122.846 120.300 -0.069 0.000 2.581 108 Y HA 0.632 5.183 4.550 0.002 0.000 0.345 108 Y C 0.215 176.127 175.900 0.020 0.000 1.036 108 Y CA -1.036 57.016 58.100 -0.081 0.000 1.042 108 Y CB 2.285 40.652 38.460 -0.155 0.000 1.289 108 Y HN 0.513 nan 8.280 nan 0.000 0.471 109 T N -1.579 113.101 114.554 0.210 0.000 2.900 109 T HA 0.848 5.199 4.350 0.002 0.000 0.295 109 T C -0.568 174.245 174.700 0.188 0.000 1.044 109 T CA -0.700 61.532 62.100 0.220 0.000 0.995 109 T CB 1.855 70.787 68.868 0.106 0.000 1.072 109 T HN 0.809 nan 8.240 nan 0.000 0.473 110 T N -1.201 113.490 114.554 0.229 0.000 2.816 110 T HA 0.758 5.109 4.350 0.002 0.000 0.299 110 T C -0.908 173.815 174.700 0.039 0.000 1.230 110 T CA -0.824 61.355 62.100 0.132 0.000 1.007 110 T CB 1.766 70.743 68.868 0.180 0.000 1.289 110 T HN 0.717 nan 8.240 nan 0.000 0.508 111 T N 1.559 116.071 114.554 -0.070 0.000 2.886 111 T HA 0.646 4.997 4.350 0.002 0.000 0.292 111 T C -0.764 173.622 174.700 -0.522 0.000 1.012 111 T CA -0.938 60.963 62.100 -0.332 0.000 0.982 111 T CB 1.392 70.029 68.868 -0.386 0.000 1.018 111 T HN 0.504 nan 8.240 nan 0.000 0.451 112 R N 1.896 121.913 120.500 -0.805 0.000 2.460 112 R HA 0.455 4.796 4.340 0.002 0.000 0.303 112 R C -1.374 174.400 176.300 -0.877 0.000 0.968 112 R CA -0.593 55.049 56.100 -0.763 0.000 0.889 112 R CB 1.358 31.024 30.300 -1.057 0.000 1.123 112 R HN 0.628 nan 8.270 nan 0.000 0.455 113 Y N 0.951 121.114 120.300 -0.230 0.000 2.341 113 Y HA 0.132 4.683 4.550 0.001 0.000 0.338 113 Y C 0.743 176.600 175.900 -0.073 0.000 0.965 113 Y CA -1.039 56.981 58.100 -0.132 0.000 1.108 113 Y CB 1.277 39.689 38.460 -0.081 0.000 1.180 113 Y HN 0.676 nan 8.280 nan 0.000 0.458 114 N N 1.348 120.097 118.700 0.081 0.000 2.705 114 N HA -0.198 4.543 4.740 0.002 0.000 0.255 114 N C -1.410 174.159 175.510 0.097 0.000 1.008 114 N CA 0.751 53.856 53.050 0.092 0.000 0.742 114 N CB -0.644 37.901 38.487 0.096 0.000 0.906 114 N HN 0.820 nan 8.380 nan 0.000 0.541 115 A N 0.455 123.338 122.820 0.106 0.000 2.356 115 A HA 0.803 5.124 4.320 0.002 0.000 0.323 115 A C -2.575 175.185 177.584 0.293 0.000 1.119 115 A CA -1.558 50.582 52.037 0.172 0.000 0.790 115 A CB 1.262 20.315 19.000 0.089 0.000 1.273 115 A HN 0.203 nan 8.150 nan 0.000 0.452 116 P HA 0.175 nan 4.420 nan 0.000 0.268 116 P C -0.032 177.332 177.300 0.108 0.000 1.204 116 P CA 0.318 63.518 63.100 0.167 0.000 0.768 116 P CB 0.956 32.776 31.700 0.201 0.000 0.842 117 S N 2.573 118.205 115.700 -0.113 0.000 2.798 117 S HA 0.390 4.861 4.470 0.002 0.000 0.312 117 S C 1.109 175.222 174.600 -0.812 0.000 1.122 117 S CA -0.765 57.122 58.200 -0.522 0.000 0.949 117 S CB 0.474 63.336 63.200 -0.563 0.000 1.235 117 S HN 0.371 nan 8.310 nan 0.000 0.552 118 I N 0.416 120.069 120.570 -1.529 0.000 2.361 118 I HA -0.150 4.021 4.170 0.002 0.000 0.251 118 I C 0.895 176.626 176.117 -0.642 0.000 1.133 118 I CA 1.718 62.268 61.300 -1.249 0.000 1.413 118 I CB -0.243 36.680 38.000 -1.796 0.000 1.073 118 I HN 0.613 nan 8.210 nan 0.000 0.424 119 D N 1.454 121.528 120.400 -0.544 0.000 2.363 119 D HA 0.141 4.782 4.640 0.002 0.000 0.220 119 D C 1.029 177.212 176.300 -0.195 0.000 0.994 119 D CA 1.085 54.900 54.000 -0.307 0.000 0.890 119 D CB -0.004 40.642 40.800 -0.257 0.000 0.906 119 D HN 0.599 nan 8.370 nan 0.000 0.530 120 G N 0.798 109.480 108.800 -0.198 0.000 2.710 120 G HA2 -0.140 3.821 3.960 0.002 0.000 0.668 120 G HA3 -0.140 3.821 3.960 0.002 0.000 0.668 120 G C -0.463 174.407 174.900 -0.049 0.000 1.320 120 G CA -0.472 44.580 45.100 -0.079 0.000 0.860 120 G HN 0.166 nan 8.290 nan 0.000 0.538 121 D N -1.382 119.024 120.400 0.010 0.000 3.831 121 D HA -0.167 4.474 4.640 0.002 0.000 0.276 121 D C 0.756 177.084 176.300 0.047 0.000 2.100 121 D CA 1.534 55.551 54.000 0.028 0.000 1.140 121 D CB -0.403 40.403 40.800 0.010 0.000 0.949 121 D HN 1.042 nan 8.370 nan 0.000 1.144 122 R N -0.402 120.135 120.500 0.061 0.000 2.807 122 R HA 0.851 5.192 4.340 0.002 0.000 0.276 122 R C -0.031 176.328 176.300 0.098 0.000 0.979 122 R CA -0.678 55.481 56.100 0.099 0.000 0.928 122 R CB 2.332 32.695 30.300 0.106 0.000 1.191 122 R HN 0.623 nan 8.270 nan 0.000 0.471 123 T N -0.653 113.994 114.554 0.155 0.000 2.661 123 T HA 0.330 4.681 4.350 0.002 0.000 0.305 123 T C -1.333 173.458 174.700 0.151 0.000 1.441 123 T CA -0.339 61.846 62.100 0.143 0.000 0.999 123 T CB 1.880 70.825 68.868 0.128 0.000 1.650 123 T HN 0.521 nan 8.240 nan 0.000 0.489 124 T N 2.585 117.188 114.554 0.082 0.000 2.771 124 T HA 0.747 5.098 4.350 0.002 0.000 0.281 124 T C -1.061 173.626 174.700 -0.022 0.000 0.982 124 T CA -0.317 61.718 62.100 -0.107 0.000 0.978 124 T CB -0.118 68.692 68.868 -0.097 0.000 0.930 124 T HN 0.470 nan 8.240 nan 0.000 0.447 125 F N -0.684 119.159 119.950 -0.178 0.000 2.662 125 F HA 0.752 5.280 4.527 0.002 0.000 0.312 125 F C -0.404 175.267 175.800 -0.216 0.000 1.113 125 F CA -1.243 56.663 58.000 -0.156 0.000 0.951 125 F CB 0.687 39.648 39.000 -0.065 0.000 1.344 125 F HN 0.255 nan 8.300 nan 0.000 0.462 126 T N 1.300 115.851 114.554 -0.004 0.000 2.909 126 T HA 0.471 4.822 4.350 0.002 0.000 0.286 126 T C -0.817 173.796 174.700 -0.145 0.000 1.002 126 T CA -0.594 61.438 62.100 -0.114 0.000 1.074 126 T CB 1.268 70.061 68.868 -0.124 0.000 0.984 126 T HN 0.591 nan 8.240 nan 0.000 0.495 127 Q N 1.191 120.921 119.800 -0.118 0.000 2.353 127 Q HA 0.451 4.792 4.340 0.002 0.000 0.268 127 Q C -1.457 174.491 176.000 -0.086 0.000 1.045 127 Q CA -0.929 54.749 55.803 -0.208 0.000 0.811 127 Q CB 1.845 30.535 28.738 -0.080 0.000 1.305 127 Q HN 0.533 nan 8.270 nan 0.000 0.447 128 Y N 0.743 120.786 120.300 -0.429 0.000 2.377 128 Y HA 0.460 5.012 4.550 0.002 0.000 0.339 128 Y C -0.898 174.675 175.900 -0.546 0.000 1.011 128 Y CA -1.593 56.161 58.100 -0.577 0.000 1.093 128 Y CB 0.999 38.832 38.460 -1.045 0.000 1.201 128 Y HN 0.561 nan 8.280 nan 0.000 0.455 129 W N 0.396 121.587 121.300 -0.182 0.000 2.915 129 W HA 0.657 5.318 4.660 0.002 0.000 0.337 129 W C -0.654 175.979 176.519 0.191 0.000 1.102 129 W CA -0.670 56.724 57.345 0.082 0.000 1.224 129 W CB 1.970 31.491 29.460 0.100 0.000 1.416 129 W HN 0.191 nan 8.180 nan 0.000 0.503 130 S N 1.704 117.812 115.700 0.680 0.000 2.596 130 S HA 0.685 5.156 4.470 0.002 0.000 0.318 130 S C -1.124 173.834 174.600 0.597 0.000 1.097 130 S CA -0.626 57.947 58.200 0.622 0.000 1.080 130 S CB 0.991 64.548 63.200 0.595 0.000 0.991 130 S HN 0.214 nan 8.310 nan 0.000 0.471 131 V N 4.486 124.715 119.914 0.525 0.000 2.444 131 V HA 0.454 4.575 4.120 0.002 0.000 0.294 131 V C 0.419 176.718 176.094 0.343 0.000 1.022 131 V CA -0.955 61.588 62.300 0.406 0.000 0.850 131 V CB 1.486 33.411 31.823 0.171 0.000 0.992 131 V HN 0.757 nan 8.190 nan 0.000 0.426 132 R N 2.381 123.051 120.500 0.283 0.000 2.640 132 R HA 0.055 4.396 4.340 0.002 0.000 0.270 132 R C 1.279 177.661 176.300 0.136 0.000 1.024 132 R CA 0.279 56.308 56.100 -0.120 0.000 1.085 132 R CB 0.511 30.734 30.300 -0.129 0.000 0.963 132 R HN 0.752 nan 8.270 nan 0.000 0.426 133 Q N 0.548 120.375 119.800 0.044 0.000 2.167 133 Q HA -0.073 4.268 4.340 0.002 0.000 0.202 133 Q C 0.153 176.306 176.000 0.256 0.000 0.970 133 Q CA 1.315 57.192 55.803 0.122 0.000 0.855 133 Q CB 0.236 29.012 28.738 0.064 0.000 0.911 133 Q HN 0.643 nan 8.270 nan 0.000 0.438 134 S N -0.491 115.345 115.700 0.227 0.000 2.570 134 S HA 0.441 4.912 4.470 0.002 0.000 0.286 134 S C -0.956 173.668 174.600 0.040 0.000 1.099 134 S CA -1.174 57.144 58.200 0.197 0.000 0.913 134 S CB 2.119 65.366 63.200 0.079 0.000 1.085 134 S HN -0.030 nan 8.310 nan 0.000 0.480 135 K N 1.228 121.462 120.400 -0.276 0.000 2.489 135 K HA 0.073 4.394 4.320 0.002 0.000 0.278 135 K C 0.311 176.817 176.600 -0.157 0.000 1.000 135 K CA 0.059 56.072 56.287 -0.458 0.000 1.012 135 K CB 0.406 32.551 32.500 -0.592 0.000 0.903 135 K HN 0.492 nan 8.250 nan 0.000 0.485 136 R N 3.651 124.100 120.500 -0.085 0.000 2.438 136 R HA 0.131 4.472 4.340 0.002 0.000 0.287 136 R C -2.252 174.049 176.300 0.002 0.000 1.077 136 R CA -1.572 54.525 56.100 -0.005 0.000 1.034 136 R CB 0.446 30.788 30.300 0.069 0.000 0.993 136 R HN 0.328 nan 8.270 nan 0.000 0.459 137 P HA 0.026 nan 4.420 nan 0.000 0.269 137 P C -0.782 176.551 177.300 0.057 0.000 1.209 137 P CA -0.020 63.100 63.100 0.034 0.000 0.776 137 P CB 0.976 32.693 31.700 0.029 0.000 0.876 138 T N -1.876 112.733 114.554 0.092 0.000 2.937 138 T HA 0.588 4.939 4.350 0.002 0.000 0.283 138 T C 0.940 175.703 174.700 0.105 0.000 1.012 138 T CA -0.045 62.127 62.100 0.121 0.000 0.997 138 T CB 1.363 70.353 68.868 0.205 0.000 1.136 138 T HN 0.691 nan 8.240 nan 0.000 0.551 139 G N 0.129 108.996 108.800 0.112 0.000 2.194 139 G HA2 -0.177 3.784 3.960 0.002 0.000 0.236 139 G HA3 -0.177 3.784 3.960 0.002 0.000 0.236 139 G C 0.178 175.121 174.900 0.071 0.000 0.987 139 G CA 0.155 45.312 45.100 0.095 0.000 0.635 139 G HN 1.020 nan 8.290 nan 0.000 0.520 140 S N 0.146 115.873 115.700 0.045 0.000 2.689 140 S HA 0.647 5.118 4.470 0.002 0.000 0.306 140 S C -0.235 174.366 174.600 0.001 0.000 1.104 140 S CA -0.761 57.458 58.200 0.030 0.000 0.973 140 S CB 1.150 64.360 63.200 0.015 0.000 1.121 140 S HN 0.305 nan 8.310 nan 0.000 0.523 141 N N 2.022 120.750 118.700 0.047 0.000 2.405 141 N HA 0.457 5.198 4.740 0.002 0.000 0.260 141 N C -0.484 174.963 175.510 -0.104 0.000 1.152 141 N CA 0.001 53.095 53.050 0.074 0.000 0.948 141 N CB 0.813 39.445 38.487 0.241 0.000 1.111 141 N HN 0.661 nan 8.380 nan 0.000 0.485 142 A N 1.900 124.496 122.820 -0.372 0.000 2.330 142 A HA 0.800 5.122 4.320 0.002 0.000 0.329 142 A C -0.076 177.291 177.584 -0.362 0.000 1.135 142 A CA -0.493 51.292 52.037 -0.420 0.000 0.817 142 A CB 1.031 19.591 19.000 -0.733 0.000 1.269 142 A HN 0.443 nan 8.150 nan 0.000 0.469 143 T N 1.269 115.743 114.554 -0.133 0.000 2.876 143 T HA 0.590 4.941 4.350 0.002 0.000 0.289 143 T C -0.710 174.043 174.700 0.089 0.000 1.014 143 T CA -0.039 62.036 62.100 -0.041 0.000 0.986 143 T CB 0.918 69.776 68.868 -0.016 0.000 1.021 143 T HN 0.434 nan 8.240 nan 0.000 0.458 144 I N 2.571 123.212 120.570 0.118 0.000 2.448 144 I HA 0.228 4.399 4.170 0.002 0.000 0.281 144 I C 0.031 176.224 176.117 0.127 0.000 1.027 144 I CA -0.612 60.786 61.300 0.164 0.000 1.111 144 I CB 1.617 39.716 38.000 0.165 0.000 1.236 144 I HN 0.552 nan 8.210 nan 0.000 0.452 145 T N 6.511 121.141 114.554 0.126 0.000 2.855 145 T HA 0.071 4.422 4.350 0.002 0.000 0.290 145 T C 0.925 175.711 174.700 0.144 0.000 0.941 145 T CA -0.159 61.992 62.100 0.084 0.000 1.030 145 T CB -0.010 68.872 68.868 0.023 0.000 0.935 145 T HN 0.373 nan 8.240 nan 0.000 0.564 146 F N 3.609 123.526 119.950 -0.054 0.000 2.202 146 F HA -0.161 4.368 4.527 0.002 0.000 0.301 146 F C 2.598 178.286 175.800 -0.186 0.000 1.082 146 F CA 1.755 59.682 58.000 -0.120 0.000 1.313 146 F CB -0.797 38.102 39.000 -0.167 0.000 1.024 146 F HN 0.601 nan 8.300 nan 0.000 0.495 147 T N -2.960 111.483 114.554 -0.186 0.000 2.803 147 T HA -0.307 4.044 4.350 0.002 0.000 0.269 147 T C 2.380 176.884 174.700 -0.326 0.000 1.052 147 T CA 1.389 63.324 62.100 -0.276 0.000 1.136 147 T CB -1.791 67.032 68.868 -0.076 0.000 0.864 147 T HN 0.465 nan 8.240 nan 0.000 0.467 148 c N 1.443 119.879 118.600 -0.273 0.000 2.413 148 c HA -0.127 4.444 4.570 0.002 0.000 0.276 148 c C 2.759 176.521 174.090 -0.548 0.000 1.248 148 c CA 0.976 57.097 56.329 -0.347 0.000 1.742 148 c CB -1.548 40.766 42.510 -0.326 0.000 2.017 148 c HN 0.637 nan 8.230 nan 0.000 0.481 149 H N -0.543 118.170 119.070 -0.596 0.000 2.333 149 H HA -0.040 4.518 4.556 0.002 0.000 0.302 149 H C 2.408 176.935 175.328 -1.335 0.000 1.075 149 H CA 1.887 57.353 56.048 -0.970 0.000 1.348 149 H CB -0.592 28.533 29.762 -1.061 0.000 1.393 149 H HN 0.401 nan 8.280 nan 0.000 0.509 150 V N 2.163 121.388 119.914 -1.148 0.000 2.332 150 V HA -0.268 3.853 4.120 0.002 0.000 0.248 150 V C 2.108 177.949 176.094 -0.421 0.000 1.055 150 V CA 1.788 63.572 62.300 -0.860 0.000 1.038 150 V CB -0.389 30.941 31.823 -0.822 0.000 0.651 150 V HN 0.451 nan 8.190 nan 0.000 0.450 151 N N 0.365 118.846 118.700 -0.364 0.000 2.188 151 N HA -0.090 4.651 4.740 0.002 0.000 0.184 151 N C 1.871 177.285 175.510 -0.160 0.000 1.018 151 N CA 1.628 54.551 53.050 -0.211 0.000 0.858 151 N CB -0.483 37.896 38.487 -0.181 0.000 0.989 151 N HN 0.504 nan 8.380 nan 0.000 0.426 152 A N 0.552 123.256 122.820 -0.193 0.000 1.898 152 A HA -0.108 4.213 4.320 0.002 0.000 0.216 152 A C 1.864 179.544 177.584 0.160 0.000 1.181 152 A CA 0.926 52.934 52.037 -0.048 0.000 0.620 152 A CB -0.837 18.123 19.000 -0.066 0.000 0.819 152 A HN 0.288 nan 8.150 nan 0.000 0.442 153 W N 0.333 121.576 121.300 -0.095 0.000 2.358 153 W HA -0.092 4.568 4.660 0.001 0.000 0.303 153 W C 2.267 178.691 176.519 -0.159 0.000 1.208 153 W CA 1.166 58.424 57.345 -0.146 0.000 1.274 153 W CB -0.868 28.442 29.460 -0.251 0.000 1.138 153 W HN 0.414 nan 8.180 nan 0.000 0.515 154 K N 0.854 121.297 120.400 0.072 0.000 2.097 154 K HA -0.185 4.136 4.320 0.002 0.000 0.206 154 K C 2.220 178.781 176.600 -0.065 0.000 1.049 154 K CA 2.076 58.357 56.287 -0.011 0.000 0.933 154 K CB -0.345 32.133 32.500 -0.036 0.000 0.717 154 K HN 0.071 nan 8.250 nan 0.000 0.442 155 S N -0.670 114.958 115.700 -0.120 0.000 2.469 155 S HA -0.150 4.321 4.470 0.002 0.000 0.238 155 S C 0.978 175.338 174.600 -0.400 0.000 0.998 155 S CA 1.058 59.103 58.200 -0.258 0.000 0.957 155 S CB -0.434 62.568 63.200 -0.330 0.000 0.764 155 S HN 0.486 nan 8.310 nan 0.000 0.514 156 H N 0.408 119.438 119.070 -0.067 0.000 2.505 156 H HA 0.466 5.023 4.556 0.001 0.000 0.286 156 H C 1.454 176.718 175.328 -0.107 0.000 1.072 156 H CA 0.046 56.037 56.048 -0.095 0.000 1.141 156 H CB 0.278 29.962 29.762 -0.129 0.000 1.550 156 H HN 0.493 nan 8.280 nan 0.000 0.547 157 G N 1.043 109.826 108.800 -0.030 0.000 2.153 157 G HA2 -0.341 3.620 3.960 0.002 0.000 0.252 157 G HA3 -0.341 3.620 3.960 0.002 0.000 0.252 157 G C 0.243 175.103 174.900 -0.067 0.000 0.994 157 G CA 0.110 45.190 45.100 -0.034 0.000 0.698 157 G HN 0.336 nan 8.290 nan 0.000 0.521 158 M N 1.311 120.818 119.600 -0.155 0.000 2.495 158 M HA 0.295 4.776 4.480 0.002 0.000 0.346 158 M C -0.010 176.188 176.300 -0.169 0.000 1.251 158 M CA -0.197 54.839 55.300 -0.440 0.000 1.249 158 M CB 0.260 32.245 32.600 -1.026 0.000 1.229 158 M HN 0.246 nan 8.290 nan 0.000 0.450 159 N N 2.192 120.939 118.700 0.078 0.000 2.438 159 N HA 0.522 5.263 4.740 0.002 0.000 0.282 159 N C -0.849 174.804 175.510 0.238 0.000 1.037 159 N CA -0.551 52.580 53.050 0.136 0.000 0.942 159 N CB 1.477 40.005 38.487 0.068 0.000 1.136 159 N HN 0.465 nan 8.380 nan 0.000 0.481 160 L N 0.829 122.152 121.223 0.167 0.000 2.466 160 L HA 0.375 4.716 4.340 0.002 0.000 0.257 160 L C 1.499 178.288 176.870 -0.136 0.000 1.189 160 L CA -0.509 54.326 54.840 -0.008 0.000 0.813 160 L CB 0.399 42.377 42.059 -0.136 0.000 1.118 160 L HN 0.579 nan 8.230 nan 0.000 0.471 161 G N -0.531 108.090 108.800 -0.297 0.000 2.634 161 G HA2 0.213 4.174 3.960 0.002 0.000 0.255 161 G HA3 0.213 4.174 3.960 0.002 0.000 0.255 161 G C 0.796 175.535 174.900 -0.269 0.000 1.205 161 G CA 0.132 45.077 45.100 -0.260 0.000 0.884 161 G HN 0.756 nan 8.290 nan 0.000 0.549 162 S N -1.357 114.264 115.700 -0.133 0.000 2.501 162 S HA 0.004 4.475 4.470 0.002 0.000 0.220 162 S C 0.812 175.425 174.600 0.022 0.000 0.997 162 S CA 0.138 58.328 58.200 -0.016 0.000 0.919 162 S CB -0.100 63.110 63.200 0.018 0.000 0.778 162 S HN 0.619 nan 8.310 nan 0.000 0.523 163 N N 0.250 118.898 118.700 -0.085 0.000 2.501 163 N HA 0.249 4.990 4.740 0.002 0.000 0.245 163 N C -1.737 173.718 175.510 -0.093 0.000 0.974 163 N CA -0.757 52.282 53.050 -0.019 0.000 0.941 163 N CB 0.627 39.085 38.487 -0.048 0.000 1.122 163 N HN 0.266 nan 8.380 nan 0.000 0.507 164 W N 3.405 124.681 121.300 -0.041 0.000 2.311 164 W HA 0.453 5.114 4.660 0.001 0.000 0.310 164 W C 0.575 177.050 176.519 -0.074 0.000 1.274 164 W CA -0.282 57.040 57.345 -0.039 0.000 1.215 164 W CB 0.866 30.314 29.460 -0.020 0.000 1.227 164 W HN 0.438 nan 8.180 nan 0.000 0.523 165 A N 3.764 126.598 122.820 0.024 0.000 3.068 165 A HA 0.656 4.977 4.320 0.002 0.000 0.229 165 A C -0.788 176.740 177.584 -0.093 0.000 1.561 165 A CA -0.585 51.379 52.037 -0.122 0.000 0.876 165 A CB -0.388 18.398 19.000 -0.356 0.000 1.700 165 A HN 0.607 nan 8.150 nan 0.000 0.535 166 Y N -1.128 119.060 120.300 -0.188 0.000 2.459 166 Y HA 0.484 5.035 4.550 0.002 0.000 0.349 166 Y C 0.134 175.989 175.900 -0.074 0.000 1.266 166 Y CA -0.152 57.786 58.100 -0.270 0.000 1.483 166 Y CB 0.325 38.311 38.460 -0.789 0.000 1.362 166 Y HN 0.672 nan 8.280 nan 0.000 0.628 167 Q N 2.357 122.336 119.800 0.298 0.000 2.275 167 Q HA 0.621 4.962 4.340 0.002 0.000 0.258 167 Q C -2.039 174.177 176.000 0.360 0.000 0.960 167 Q CA -0.827 55.135 55.803 0.265 0.000 0.801 167 Q CB 1.970 30.881 28.738 0.288 0.000 1.302 167 Q HN 0.942 nan 8.270 nan 0.000 0.433 168 V N 0.731 120.811 119.914 0.277 0.000 3.130 168 V HA 0.712 4.833 4.120 0.002 0.000 0.310 168 V C -1.072 175.117 176.094 0.157 0.000 1.158 168 V CA -1.202 61.226 62.300 0.214 0.000 1.029 168 V CB 2.104 34.029 31.823 0.170 0.000 1.057 168 V HN 0.871 nan 8.190 nan 0.000 0.436 169 M N 3.382 123.055 119.600 0.122 0.000 2.069 169 M HA 0.833 5.314 4.480 0.002 0.000 0.349 169 M C -0.152 176.218 176.300 0.117 0.000 1.194 169 M CA -0.198 55.148 55.300 0.076 0.000 1.081 169 M CB -0.201 32.435 32.600 0.060 0.000 1.500 169 M HN 1.296 nan 8.290 nan 0.000 0.438 170 A N 3.071 125.935 122.820 0.073 0.000 2.313 170 A HA 0.910 5.231 4.320 0.002 0.000 0.323 170 A C -0.600 177.056 177.584 0.121 0.000 1.133 170 A CA -0.660 51.416 52.037 0.065 0.000 0.847 170 A CB 1.090 20.047 19.000 -0.071 0.000 1.308 170 A HN 0.635 nan 8.150 nan 0.000 0.475 171 T N 1.266 115.914 114.554 0.158 0.000 2.791 171 T HA 0.493 4.844 4.350 0.002 0.000 0.288 171 T C -0.628 174.018 174.700 -0.089 0.000 0.999 171 T CA -0.198 62.026 62.100 0.206 0.000 0.952 171 T CB 0.805 69.925 68.868 0.421 0.000 0.938 171 T HN 0.678 nan 8.240 nan 0.000 0.444 172 E N 2.212 122.299 120.200 -0.188 0.000 2.199 172 E HA 0.692 5.043 4.350 0.002 0.000 0.269 172 E C -0.492 175.617 176.600 -0.817 0.000 0.899 172 E CA -0.817 55.248 56.400 -0.558 0.000 0.772 172 E CB 1.350 30.933 29.700 -0.194 0.000 1.155 172 E HN 0.736 nan 8.360 nan 0.000 0.408 173 G N 2.132 110.053 108.800 -1.466 0.000 2.574 173 G HA2 0.464 4.425 3.960 0.002 0.000 0.299 173 G HA3 0.464 4.425 3.960 0.002 0.000 0.299 173 G C -2.165 172.522 174.900 -0.354 0.000 1.298 173 G CA -0.538 44.041 45.100 -0.868 0.000 0.952 173 G HN 0.423 nan 8.290 nan 0.000 0.477 174 Y N 0.569 120.771 120.300 -0.164 0.000 2.315 174 Y HA 0.342 4.893 4.550 0.002 0.000 0.324 174 Y C 0.402 176.339 175.900 0.062 0.000 1.062 174 Y CA -0.700 57.375 58.100 -0.041 0.000 1.159 174 Y CB 1.177 39.597 38.460 -0.067 0.000 1.145 174 Y HN 0.790 nan 8.280 nan 0.000 0.442 175 Q N 3.190 122.704 119.800 -0.477 0.000 2.443 175 Q HA -0.199 4.142 4.340 0.002 0.000 0.337 175 Q C -0.459 175.504 176.000 -0.060 0.000 1.401 175 Q CA 1.384 56.982 55.803 -0.342 0.000 0.943 175 Q CB -1.378 26.994 28.738 -0.611 0.000 1.177 175 Q HN 0.734 nan 8.270 nan 0.000 0.394 176 S N -2.341 113.447 115.700 0.146 0.000 2.819 176 S HA 0.838 5.309 4.470 0.002 0.000 0.299 176 S C -0.594 174.197 174.600 0.318 0.000 1.192 176 S CA -0.650 57.694 58.200 0.239 0.000 0.847 176 S CB 2.617 66.024 63.200 0.345 0.000 1.224 176 S HN 0.114 nan 8.310 nan 0.000 0.537 177 S N -1.331 114.402 115.700 0.055 0.000 2.595 177 S HA 1.016 5.487 4.470 0.002 0.000 0.281 177 S C -0.106 173.863 174.600 -1.051 0.000 1.117 177 S CA -0.182 57.755 58.200 -0.438 0.000 0.873 177 S CB 1.482 64.521 63.200 -0.268 0.000 1.108 177 S HN 1.708 nan 8.310 nan 0.000 0.477 178 G N 0.445 108.211 108.800 -1.723 0.000 2.327 178 G HA2 0.508 4.469 3.960 0.002 0.000 0.291 178 G HA3 0.508 4.469 3.960 0.002 0.000 0.291 178 G C -1.784 172.217 174.900 -1.499 0.000 1.290 178 G CA -0.514 43.576 45.100 -1.684 0.000 0.857 178 G HN 0.773 nan 8.290 nan 0.000 0.520 179 S N -0.967 114.193 115.700 -0.901 0.000 2.541 179 S HA 0.890 5.361 4.470 0.002 0.000 0.271 179 S C -0.460 174.216 174.600 0.126 0.000 1.133 179 S CA 0.048 58.122 58.200 -0.210 0.000 0.876 179 S CB 1.751 64.868 63.200 -0.138 0.000 1.105 179 S HN 1.870 nan 8.310 nan 0.000 0.470 180 S N 1.399 117.331 115.700 0.388 0.000 2.579 180 S HA 0.768 5.239 4.470 0.002 0.000 0.272 180 S C -1.308 173.453 174.600 0.269 0.000 1.141 180 S CA -0.931 57.539 58.200 0.450 0.000 0.843 180 S CB 1.725 65.379 63.200 0.756 0.000 1.122 180 S HN 0.727 nan 8.310 nan 0.000 0.468 181 N N 0.475 119.282 118.700 0.179 0.000 2.519 181 N HA 0.595 5.336 4.740 0.002 0.000 0.291 181 N C -1.962 173.537 175.510 -0.019 0.000 1.107 181 N CA -0.445 52.627 53.050 0.037 0.000 0.904 181 N CB 1.689 40.220 38.487 0.073 0.000 1.500 181 N HN 0.610 nan 8.380 nan 0.000 0.510 182 V N 1.579 121.330 119.914 -0.272 0.000 2.789 182 V HA 0.600 4.721 4.120 0.002 0.000 0.311 182 V C -0.372 175.667 176.094 -0.092 0.000 1.073 182 V CA -0.604 61.589 62.300 -0.179 0.000 0.921 182 V CB 2.080 33.714 31.823 -0.315 0.000 1.009 182 V HN 0.602 nan 8.190 nan 0.000 0.426 183 T N 3.092 117.754 114.554 0.180 0.000 2.824 183 T HA 0.692 5.043 4.350 0.002 0.000 0.282 183 T C -0.607 174.391 174.700 0.497 0.000 0.993 183 T CA -0.427 61.859 62.100 0.311 0.000 0.967 183 T CB 1.679 70.732 68.868 0.308 0.000 0.960 183 T HN 0.421 nan 8.240 nan 0.000 0.441 184 V N 3.983 124.182 119.914 0.476 0.000 2.680 184 V HA 0.864 4.985 4.120 0.002 0.000 0.309 184 V C -0.757 175.676 176.094 0.566 0.000 1.052 184 V CA -0.924 61.632 62.300 0.427 0.000 0.908 184 V CB 1.437 33.414 31.823 0.258 0.000 1.001 184 V HN 1.062 nan 8.190 nan 0.000 0.431 185 W N 0.000 121.472 121.300 0.287 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.536 57.345 0.318 0.000 1.226 185 W CB 0.000 29.582 29.460 0.204 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535