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 1yeg_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIHL DATA SEQUENCE VSKLDSGVPD RITGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRGD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 I N 1.008 121.582 120.570 0.006 0.000 2.496 2 I HA 0.205 4.375 4.170 0.000 0.000 0.285 2 I C 0.442 176.577 176.117 0.030 0.000 1.080 2 I CA -0.402 60.910 61.300 0.020 0.000 1.404 2 I CB 0.365 38.411 38.000 0.076 0.000 1.403 2 I HN 0.118 nan 8.210 nan 0.000 0.539 3 V N 7.309 127.242 119.914 0.032 0.000 2.407 3 V HA 0.356 4.476 4.120 0.000 0.000 0.278 3 V C 0.398 176.522 176.094 0.050 0.000 1.037 3 V CA -0.580 61.744 62.300 0.040 0.000 0.900 3 V CB 1.383 33.227 31.823 0.035 0.000 0.983 3 V HN 0.535 nan 8.190 nan 0.000 0.459 4 M N 3.869 123.501 119.600 0.054 0.000 2.114 4 M HA 0.393 4.873 4.480 0.000 0.000 0.332 4 M C -0.224 176.118 176.300 0.069 0.000 1.014 4 M CA -0.156 55.175 55.300 0.053 0.000 0.956 4 M CB 1.235 33.850 32.600 0.026 0.000 1.551 4 M HN 0.525 nan 8.290 nan 0.000 0.427 5 T N 3.853 118.452 114.554 0.075 0.000 2.758 5 T HA 0.467 4.817 4.350 0.000 0.000 0.285 5 T C -0.015 174.744 174.700 0.099 0.000 0.981 5 T CA -0.497 61.651 62.100 0.081 0.000 0.965 5 T CB 1.300 70.210 68.868 0.071 0.000 0.927 5 T HN 0.499 nan 8.240 nan 0.000 0.448 6 Q N 1.891 121.754 119.800 0.107 0.000 2.274 6 Q HA 0.689 5.030 4.340 0.000 0.000 0.260 6 Q C -0.566 175.501 176.000 0.112 0.000 0.974 6 Q CA -0.801 55.083 55.803 0.136 0.000 0.876 6 Q CB 1.769 30.601 28.738 0.157 0.000 1.297 6 Q HN 0.803 nan 8.270 nan 0.000 0.446 7 S N 1.191 116.962 115.700 0.118 0.000 2.536 7 S HA 0.675 5.145 4.470 0.000 0.000 0.271 7 S C -2.808 171.836 174.600 0.074 0.000 1.134 7 S CA -1.301 56.947 58.200 0.081 0.000 0.897 7 S CB 2.080 65.319 63.200 0.064 0.000 1.094 7 S HN 0.354 nan 8.310 nan 0.000 0.473 8 P HA 0.312 nan 4.420 nan 0.000 0.282 8 P C 0.523 177.849 177.300 0.045 0.000 1.287 8 P CA -0.740 62.384 63.100 0.039 0.000 0.792 8 P CB 0.717 32.431 31.700 0.024 0.000 1.163 9 L N -0.738 120.507 121.223 0.036 0.000 2.072 9 L HA 0.032 4.372 4.340 0.000 0.000 0.205 9 L C 1.243 178.131 176.870 0.030 0.000 1.079 9 L CA 2.046 56.906 54.840 0.033 0.000 0.752 9 L CB -1.200 40.873 42.059 0.024 0.000 0.906 9 L HN 0.600 nan 8.230 nan 0.000 0.436 10 T N -1.326 113.244 114.554 0.027 0.000 2.923 10 T HA 0.596 4.946 4.350 0.000 0.000 0.311 10 T C -0.812 173.906 174.700 0.030 0.000 1.183 10 T CA -0.801 61.318 62.100 0.033 0.000 1.020 10 T CB 2.275 71.161 68.868 0.030 0.000 1.165 10 T HN -0.026 nan 8.240 nan 0.000 0.482 11 L N -1.267 119.977 121.223 0.034 0.000 2.422 11 L HA 0.950 5.290 4.340 0.000 0.000 0.264 11 L C -0.401 176.495 176.870 0.043 0.000 0.984 11 L CA -1.152 53.703 54.840 0.024 0.000 0.819 11 L CB 1.841 43.896 42.059 -0.005 0.000 1.330 11 L HN 0.728 nan 8.230 nan 0.000 0.410 12 S N 1.589 117.319 115.700 0.050 0.000 2.498 12 S HA 0.919 5.389 4.470 0.000 0.000 0.317 12 S C -0.827 173.800 174.600 0.045 0.000 1.090 12 S CA -0.339 57.907 58.200 0.076 0.000 1.089 12 S CB 0.900 64.174 63.200 0.122 0.000 0.997 12 S HN 0.584 nan 8.310 nan 0.000 0.470 13 V N 3.829 123.760 119.914 0.027 0.000 2.876 13 V HA 0.575 4.696 4.120 0.000 0.000 0.312 13 V C 0.357 176.444 176.094 -0.011 0.000 1.085 13 V CA -0.971 61.329 62.300 0.001 0.000 0.945 13 V CB 2.238 34.048 31.823 -0.021 0.000 1.017 13 V HN 0.926 nan 8.190 nan 0.000 0.428 14 T N 1.528 116.071 114.554 -0.019 0.000 2.909 14 T HA 0.593 4.943 4.350 0.000 0.000 0.289 14 T C 0.076 174.754 174.700 -0.036 0.000 1.005 14 T CA -0.444 61.635 62.100 -0.035 0.000 1.084 14 T CB 0.570 69.420 68.868 -0.031 0.000 0.975 14 T HN 0.424 nan 8.240 nan 0.000 0.509 15 I N 2.921 123.465 120.570 -0.044 0.000 2.826 15 I HA 0.223 4.393 4.170 0.000 0.000 0.295 15 I C 1.687 177.785 176.117 -0.033 0.000 1.213 15 I CA 1.525 62.803 61.300 -0.038 0.000 1.436 15 I CB -0.071 37.904 38.000 -0.042 0.000 1.348 15 I HN 1.175 nan 8.210 nan 0.000 0.570 16 G N 4.189 112.971 108.800 -0.030 0.000 2.232 16 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 16 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 16 G C 0.247 175.129 174.900 -0.030 0.000 0.996 16 G CA -0.520 44.563 45.100 -0.028 0.000 0.626 16 G HN 0.509 nan 8.290 nan 0.000 0.509 17 Q N 1.174 120.955 119.800 -0.032 0.000 2.193 17 Q HA 0.540 4.881 4.340 0.000 0.000 0.246 17 Q C -2.265 173.708 176.000 -0.043 0.000 0.959 17 Q CA -1.695 54.088 55.803 -0.033 0.000 0.904 17 Q CB 1.842 30.562 28.738 -0.029 0.000 1.238 17 Q HN 0.358 nan 8.270 nan 0.000 0.469 18 P HA 0.421 nan 4.420 nan 0.000 0.279 18 P C -1.537 175.719 177.300 -0.075 0.000 1.252 18 P CA -0.356 62.707 63.100 -0.063 0.000 0.811 18 P CB 1.140 32.806 31.700 -0.057 0.000 1.035 19 A N 1.110 123.867 122.820 -0.105 0.000 2.520 19 A HA 0.650 4.970 4.320 0.000 0.000 0.298 19 A C -0.692 176.792 177.584 -0.166 0.000 1.051 19 A CA -0.465 51.496 52.037 -0.127 0.000 0.690 19 A CB 1.213 20.123 19.000 -0.150 0.000 1.281 19 A HN 0.577 nan 8.150 nan 0.000 0.402 20 S N 1.161 116.771 115.700 -0.150 0.000 2.541 20 S HA 0.841 5.311 4.470 0.000 0.000 0.280 20 S C -0.849 173.659 174.600 -0.153 0.000 1.112 20 S CA -0.530 57.568 58.200 -0.170 0.000 0.925 20 S CB 1.063 64.192 63.200 -0.117 0.000 1.067 20 S HN 0.640 nan 8.310 nan 0.000 0.479 21 I N 2.032 122.479 120.570 -0.204 0.000 2.474 21 I HA 0.552 4.722 4.170 0.000 0.000 0.294 21 I C 0.025 176.171 176.117 0.049 0.000 1.005 21 I CA -0.559 60.680 61.300 -0.101 0.000 1.113 21 I CB 2.252 40.137 38.000 -0.191 0.000 1.289 21 I HN 0.743 nan 8.210 nan 0.000 0.436 22 S N 4.636 120.438 115.700 0.171 0.000 2.549 22 S HA 0.636 5.106 4.470 0.000 0.000 0.297 22 S C -1.134 173.679 174.600 0.355 0.000 1.115 22 S CA -0.419 57.930 58.200 0.248 0.000 1.059 22 S CB 1.485 64.766 63.200 0.135 0.000 1.046 22 S HN 0.764 nan 8.310 nan 0.000 0.506 23 c N 5.551 124.377 118.600 0.377 0.000 2.551 23 c HA 0.739 5.309 4.570 0.000 0.000 0.332 23 c C -1.192 173.051 174.090 0.254 0.000 1.139 23 c CA -0.663 55.826 56.329 0.266 0.000 1.328 23 c CB 0.981 43.559 42.510 0.113 0.000 1.903 23 c HN 0.905 nan 8.230 nan 0.000 0.459 24 K N 3.112 123.616 120.400 0.175 0.000 2.316 24 K HA 0.701 5.021 4.320 0.000 0.000 0.251 24 K C -0.484 176.201 176.600 0.142 0.000 0.934 24 K CA 0.011 56.391 56.287 0.156 0.000 0.802 24 K CB 2.323 34.882 32.500 0.098 0.000 1.171 24 K HN 0.936 nan 8.250 nan 0.000 0.426 25 S N -0.229 115.568 115.700 0.161 0.000 2.566 25 S HA 0.256 4.726 4.470 0.000 0.000 0.298 25 S C 0.906 175.567 174.600 0.101 0.000 1.083 25 S CA -0.553 57.726 58.200 0.132 0.000 0.978 25 S CB 1.542 64.845 63.200 0.173 0.000 1.073 25 S HN 0.540 nan 8.310 nan 0.000 0.491 26 S N 0.536 116.280 115.700 0.073 0.000 2.489 26 S HA 0.005 4.475 4.470 0.000 0.000 0.228 26 S C 1.218 175.840 174.600 0.037 0.000 0.995 26 S CA 0.755 58.983 58.200 0.046 0.000 0.934 26 S CB -0.585 62.630 63.200 0.026 0.000 0.771 26 S HN 1.279 nan 8.310 nan 0.000 0.522 27 S N 0.751 116.499 115.700 0.080 0.000 2.615 27 S HA 0.092 4.562 4.470 0.000 0.000 0.277 27 S C 0.872 175.506 174.600 0.057 0.000 1.068 27 S CA 0.048 58.288 58.200 0.066 0.000 1.315 27 S CB -0.718 62.519 63.200 0.062 0.000 1.193 27 S HN 0.541 nan 8.310 nan 0.000 0.656 28 N N 2.105 120.848 118.700 0.071 0.000 2.322 28 N HA 0.314 5.054 4.740 0.000 0.000 0.194 28 N C 1.318 176.848 175.510 0.034 0.000 1.126 28 N CA 0.767 53.852 53.050 0.058 0.000 0.845 28 N CB -0.188 38.349 38.487 0.083 0.000 0.976 28 N HN 0.794 nan 8.380 nan 0.000 0.475 29 G N -0.359 108.457 108.800 0.027 0.000 2.179 29 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 29 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 29 G C -0.200 174.678 174.900 -0.038 0.000 0.977 29 G CA 0.283 45.385 45.100 0.004 0.000 0.641 29 G HN 0.469 nan 8.290 nan 0.000 0.533 30 K N 0.378 120.728 120.400 -0.085 0.000 2.118 30 K HA 0.582 4.902 4.320 0.000 0.000 0.254 30 K C -0.556 175.846 176.600 -0.331 0.000 0.961 30 K CA -0.323 55.814 56.287 -0.250 0.000 0.876 30 K CB 1.373 33.628 32.500 -0.408 0.000 1.077 30 K HN 0.058 nan 8.250 nan 0.000 0.440 31 T N 2.562 116.904 114.554 -0.354 0.000 2.821 31 T HA 0.230 4.580 4.350 0.000 0.000 0.307 31 T C -0.777 173.691 174.700 -0.387 0.000 1.034 31 T CA -0.508 61.444 62.100 -0.247 0.000 0.953 31 T CB -0.086 68.762 68.868 -0.033 0.000 0.968 31 T HN 0.291 nan 8.240 nan 0.000 0.462 32 Y N 3.836 124.052 120.300 -0.141 0.000 2.667 32 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 32 Y C 0.297 176.030 175.900 -0.278 0.000 1.303 32 Y CA -0.858 57.132 58.100 -0.183 0.000 1.769 32 Y CB 0.051 38.394 38.460 -0.195 0.000 1.804 32 Y HN 0.327 nan 8.280 nan 0.000 0.451 33 L N 3.986 125.060 121.223 -0.248 0.000 2.325 33 L HA 0.539 4.879 4.340 0.000 0.000 0.281 33 L C -1.248 175.451 176.870 -0.285 0.000 1.004 33 L CA -0.234 54.350 54.840 -0.428 0.000 0.823 33 L CB 1.060 42.606 42.059 -0.856 0.000 1.236 33 L HN 0.497 nan 8.230 nan 0.000 0.415 34 N N 4.111 122.626 118.700 -0.309 0.000 2.362 34 N HA 0.455 5.195 4.740 0.000 0.000 0.299 34 N C -1.667 173.700 175.510 -0.239 0.000 1.170 34 N CA -0.308 52.651 53.050 -0.150 0.000 0.825 34 N CB 1.882 40.313 38.487 -0.093 0.000 1.299 34 N HN 0.530 nan 8.380 nan 0.000 0.502 35 W N 1.120 122.445 121.300 0.042 0.000 2.739 35 W HA 0.564 5.224 4.660 0.000 0.000 0.331 35 W C -0.485 176.117 176.519 0.138 0.000 1.049 35 W CA -0.539 56.872 57.345 0.110 0.000 1.234 35 W CB 1.277 30.808 29.460 0.118 0.000 1.404 35 W HN 0.084 nan 8.180 nan 0.000 0.477 36 L N 4.443 125.927 121.223 0.436 0.000 2.323 36 L HA 0.653 4.993 4.340 0.000 0.000 0.265 36 L C -0.755 176.272 176.870 0.261 0.000 1.012 36 L CA -1.453 53.575 54.840 0.313 0.000 0.820 36 L CB 2.058 44.294 42.059 0.296 0.000 1.334 36 L HN 0.268 nan 8.230 nan 0.000 0.427 37 L N 2.313 123.585 121.223 0.082 0.000 2.385 37 L HA 0.466 4.806 4.340 0.000 0.000 0.273 37 L C -1.272 175.560 176.870 -0.062 0.000 0.990 37 L CA -0.267 54.450 54.840 -0.204 0.000 0.821 37 L CB 2.186 44.032 42.059 -0.356 0.000 1.279 37 L HN 0.773 nan 8.230 nan 0.000 0.412 38 Q N 5.209 124.978 119.800 -0.053 0.000 2.381 38 Q HA 0.402 4.742 4.340 0.000 0.000 0.263 38 Q C -0.947 175.030 176.000 -0.037 0.000 1.030 38 Q CA -0.645 55.174 55.803 0.027 0.000 0.772 38 Q CB 1.331 30.168 28.738 0.165 0.000 1.232 38 Q HN 0.653 nan 8.270 nan 0.000 0.476 39 R N 3.643 124.120 120.500 -0.039 0.000 2.539 39 R HA 0.275 4.616 4.340 0.000 0.000 0.275 39 R C -2.292 174.004 176.300 -0.007 0.000 1.077 39 R CA -1.670 54.410 56.100 -0.035 0.000 1.097 39 R CB 0.224 30.508 30.300 -0.027 0.000 1.018 39 R HN 0.473 nan 8.270 nan 0.000 0.483 40 P HA -0.087 nan 4.420 nan 0.000 0.260 40 P C 0.323 177.629 177.300 0.011 0.000 1.172 40 P CA 1.200 64.307 63.100 0.012 0.000 0.760 40 P CB 0.406 32.113 31.700 0.012 0.000 0.773 41 G N 1.390 110.201 108.800 0.017 0.000 2.153 41 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 41 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 41 G C 0.041 174.946 174.900 0.009 0.000 0.994 41 G CA -0.206 44.902 45.100 0.014 0.000 0.698 41 G HN 0.528 nan 8.290 nan 0.000 0.521 42 Q N -0.488 119.318 119.800 0.009 0.000 2.496 42 Q HA 0.650 4.990 4.340 0.000 0.000 0.286 42 Q C 0.009 176.014 176.000 0.009 0.000 1.103 42 Q CA -0.504 55.303 55.803 0.007 0.000 0.813 42 Q CB 1.804 30.544 28.738 0.003 0.000 1.444 42 Q HN 0.235 nan 8.270 nan 0.000 0.443 43 S N 1.660 117.364 115.700 0.007 0.000 2.617 43 S HA 0.452 4.922 4.470 0.000 0.000 0.269 43 S C -2.188 172.421 174.600 0.014 0.000 1.292 43 S CA -0.809 57.394 58.200 0.005 0.000 1.010 43 S CB 0.283 63.486 63.200 0.004 0.000 0.944 43 S HN 0.333 nan 8.310 nan 0.000 0.536 44 P HA 0.379 nan 4.420 nan 0.000 0.272 44 P C -0.772 176.557 177.300 0.048 0.000 1.230 44 P CA -0.347 62.779 63.100 0.044 0.000 0.788 44 P CB 0.424 32.143 31.700 0.031 0.000 0.949 45 K N 0.939 121.377 120.400 0.064 0.000 2.501 45 K HA 0.367 4.687 4.320 0.000 0.000 0.252 45 K C -0.971 175.686 176.600 0.095 0.000 0.934 45 K CA -0.772 55.553 56.287 0.063 0.000 0.797 45 K CB 1.543 34.070 32.500 0.044 0.000 1.270 45 K HN 0.211 nan 8.250 nan 0.000 0.431 46 R N 4.176 124.736 120.500 0.100 0.000 2.389 46 R HA 0.200 4.541 4.340 0.000 0.000 0.295 46 R C -0.057 176.327 176.300 0.140 0.000 1.075 46 R CA -0.245 55.934 56.100 0.132 0.000 1.005 46 R CB 0.438 30.810 30.300 0.120 0.000 0.987 46 R HN 0.609 nan 8.270 nan 0.000 0.452 47 L N 4.983 126.311 121.223 0.175 0.000 2.269 47 L HA 0.344 4.684 4.340 0.000 0.000 0.200 47 L C 0.458 177.407 176.870 0.132 0.000 1.069 47 L CA 1.016 55.948 54.840 0.153 0.000 0.804 47 L CB 0.109 42.282 42.059 0.189 0.000 0.987 47 L HN 0.597 nan 8.230 nan 0.000 0.468 48 I N -0.835 119.841 120.570 0.178 0.000 2.769 48 I HA 0.277 4.447 4.170 0.000 0.000 0.298 48 I C -0.956 175.234 176.117 0.121 0.000 1.128 48 I CA -0.800 60.557 61.300 0.094 0.000 1.031 48 I CB 2.259 40.357 38.000 0.164 0.000 1.235 48 I HN 0.189 nan 8.210 nan 0.000 0.423 49 H N 4.762 123.879 119.070 0.080 0.000 2.865 49 H HA 0.521 5.077 4.556 0.000 0.000 0.372 49 H C -0.222 175.110 175.328 0.006 0.000 1.173 49 H CA -1.090 54.976 56.048 0.029 0.000 1.147 49 H CB 2.100 31.873 29.762 0.018 0.000 1.805 49 H HN 0.649 nan 8.280 nan 0.000 0.553 50 L N 1.495 122.775 121.223 0.094 0.000 3.660 50 L HA -0.386 3.954 4.340 0.000 0.000 0.440 50 L C 0.805 177.656 176.870 -0.032 0.000 1.262 50 L CA 0.579 55.406 54.840 -0.022 0.000 0.837 50 L CB -1.642 40.435 42.059 0.031 0.000 1.689 50 L HN 0.753 nan 8.230 nan 0.000 0.890 51 V N -3.182 116.725 119.914 -0.013 0.000 0.456 51 V HA -0.470 3.650 4.120 0.000 0.000 0.092 51 V C 1.420 177.588 176.094 0.122 0.000 2.503 51 V CA 2.600 64.951 62.300 0.084 0.000 3.694 51 V CB -1.278 30.633 31.823 0.147 0.000 0.970 51 V HN 0.910 nan 8.190 nan 0.000 1.019 52 S N -2.366 113.353 115.700 0.032 0.000 2.787 52 S HA 0.394 4.864 4.470 0.000 0.000 0.255 52 S C -0.057 174.498 174.600 -0.076 0.000 1.051 52 S CA -0.244 57.958 58.200 0.003 0.000 1.124 52 S CB 0.665 63.876 63.200 0.018 0.000 1.104 52 S HN 0.596 nan 8.310 nan 0.000 0.623 53 K N 1.963 122.254 120.400 -0.183 0.000 2.276 53 K HA 0.544 4.864 4.320 0.000 0.000 0.285 53 K C -0.789 175.548 176.600 -0.440 0.000 1.062 53 K CA -0.428 55.665 56.287 -0.324 0.000 0.918 53 K CB 0.601 32.837 32.500 -0.440 0.000 1.055 53 K HN 0.118 nan 8.250 nan 0.000 0.477 54 L N 2.679 123.774 121.223 -0.214 0.000 2.397 54 L HA 0.152 4.492 4.340 0.000 0.000 0.271 54 L C 0.102 176.943 176.870 -0.048 0.000 1.148 54 L CA 0.248 55.021 54.840 -0.112 0.000 0.825 54 L CB 0.586 42.621 42.059 -0.041 0.000 1.117 54 L HN 0.612 nan 8.230 nan 0.000 0.456 55 D N 0.343 120.773 120.400 0.051 0.000 2.344 55 D HA 0.226 4.866 4.640 0.000 0.000 0.244 55 D C -0.227 176.130 176.300 0.096 0.000 1.134 55 D CA -0.003 54.093 54.000 0.160 0.000 0.930 55 D CB 0.720 41.625 40.800 0.176 0.000 1.175 55 D HN 0.511 nan 8.370 nan 0.000 0.437 56 S N 0.304 116.060 115.700 0.094 0.000 2.549 56 S HA 0.377 4.847 4.470 0.000 0.000 0.286 56 S C 1.349 175.978 174.600 0.047 0.000 1.314 56 S CA 0.330 58.566 58.200 0.060 0.000 1.062 56 S CB 0.831 64.061 63.200 0.051 0.000 0.865 56 S HN 0.777 nan 8.310 nan 0.000 0.498 57 G N 1.319 110.140 108.800 0.035 0.000 2.179 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 57 G C 0.035 174.953 174.900 0.030 0.000 0.977 57 G CA 0.029 45.147 45.100 0.029 0.000 0.641 57 G HN 0.734 nan 8.290 nan 0.000 0.533 58 V N 1.985 121.919 119.914 0.034 0.000 2.407 58 V HA 0.479 4.600 4.120 0.000 0.000 0.278 58 V C -1.451 174.656 176.094 0.020 0.000 1.037 58 V CA -1.555 60.765 62.300 0.033 0.000 0.900 58 V CB 1.409 33.258 31.823 0.043 0.000 0.983 58 V HN 0.146 nan 8.190 nan 0.000 0.459 59 P HA 0.132 nan 4.420 nan 0.000 0.268 59 P C -0.016 177.282 177.300 -0.003 0.000 1.204 59 P CA -0.241 62.863 63.100 0.006 0.000 0.768 59 P CB 0.359 32.063 31.700 0.007 0.000 0.842 60 D N 1.859 122.254 120.400 -0.008 0.000 2.348 60 D HA -0.075 4.565 4.640 0.000 0.000 0.248 60 D C 1.067 177.352 176.300 -0.025 0.000 1.142 60 D CA 0.383 54.373 54.000 -0.017 0.000 0.904 60 D CB -0.319 40.472 40.800 -0.015 0.000 0.901 60 D HN 0.259 nan 8.370 nan 0.000 0.523 61 R N -0.092 120.394 120.500 -0.025 0.000 2.193 61 R HA 0.094 4.434 4.340 0.000 0.000 0.213 61 R C 0.343 176.611 176.300 -0.053 0.000 1.055 61 R CA 0.283 56.362 56.100 -0.035 0.000 0.995 61 R CB 0.192 30.475 30.300 -0.028 0.000 0.893 61 R HN 0.246 nan 8.270 nan 0.000 0.459 62 I N 1.490 122.031 120.570 -0.050 0.000 2.395 62 I HA 0.147 4.317 4.170 0.000 0.000 0.289 62 I C 0.166 176.232 176.117 -0.084 0.000 1.023 62 I CA 0.409 61.663 61.300 -0.077 0.000 1.350 62 I CB 1.392 39.365 38.000 -0.045 0.000 1.409 62 I HN -0.107 nan 8.210 nan 0.000 0.507 63 T N 4.290 118.772 114.554 -0.120 0.000 2.900 63 T HA 0.729 5.080 4.350 0.000 0.000 0.295 63 T C 0.026 174.645 174.700 -0.135 0.000 1.044 63 T CA -0.664 61.376 62.100 -0.100 0.000 0.995 63 T CB 2.346 71.166 68.868 -0.081 0.000 1.072 63 T HN 0.850 nan 8.240 nan 0.000 0.473 64 G N 0.881 109.637 108.800 -0.073 0.000 2.524 64 G HA2 0.721 4.681 3.960 0.000 0.000 0.310 64 G HA3 0.721 4.681 3.960 0.000 0.000 0.310 64 G C -0.899 174.037 174.900 0.059 0.000 1.279 64 G CA -0.638 44.447 45.100 -0.025 0.000 0.974 64 G HN 0.969 nan 8.290 nan 0.000 0.484 65 S N -0.583 115.199 115.700 0.136 0.000 2.643 65 S HA 0.961 5.431 4.470 0.000 0.000 0.270 65 S C -0.052 174.675 174.600 0.212 0.000 1.166 65 S CA 0.121 58.403 58.200 0.135 0.000 0.815 65 S CB 1.580 64.809 63.200 0.048 0.000 1.139 65 S HN 2.653 nan 8.310 nan 0.000 0.472 66 G N -0.109 108.748 108.800 0.097 0.000 2.343 66 G HA2 0.494 4.454 3.960 0.000 0.000 0.465 66 G HA3 0.494 4.454 3.960 0.000 0.000 0.465 66 G C -0.587 174.218 174.900 -0.158 0.000 1.282 66 G CA 0.360 45.389 45.100 -0.118 0.000 0.996 66 G HN 2.542 nan 8.290 nan 0.000 0.521 67 S N -1.919 113.439 115.700 -0.571 0.000 2.633 67 S HA 0.853 5.323 4.470 0.000 0.000 0.271 67 S C 1.138 175.522 174.600 -0.359 0.000 1.112 67 S CA 0.738 58.791 58.200 -0.245 0.000 0.828 67 S CB 1.077 64.246 63.200 -0.053 0.000 1.086 67 S HN 3.150 nan 8.310 nan 0.000 0.461 68 G N 1.612 110.406 108.800 -0.010 0.000 2.846 68 G HA2 -0.328 3.632 3.960 0.000 0.000 0.317 68 G HA3 -0.328 3.632 3.960 0.000 0.000 0.317 68 G C 0.840 175.801 174.900 0.102 0.000 1.210 68 G CA 1.628 46.745 45.100 0.029 0.000 0.972 68 G HN 2.365 nan 8.290 nan 0.000 0.567 69 T N -1.942 112.588 114.554 -0.041 0.000 3.043 69 T HA 0.515 4.865 4.350 0.000 0.000 0.272 69 T C -0.093 174.582 174.700 -0.043 0.000 0.990 69 T CA 0.982 63.134 62.100 0.088 0.000 0.897 69 T CB 0.683 69.594 68.868 0.072 0.000 1.111 69 T HN 0.487 nan 8.240 nan 0.000 0.529 70 D N 0.675 120.794 120.400 -0.468 0.000 2.492 70 D HA 0.629 5.269 4.640 0.000 0.000 0.248 70 D C -1.327 174.482 176.300 -0.819 0.000 1.101 70 D CA -0.331 53.432 54.000 -0.395 0.000 0.840 70 D CB 1.252 41.925 40.800 -0.213 0.000 1.209 70 D HN 0.202 nan 8.370 nan 0.000 0.524 71 F N 0.477 120.502 119.950 0.125 0.000 2.588 71 F HA 0.658 5.185 4.527 0.000 0.000 0.314 71 F C 0.165 176.145 175.800 0.300 0.000 1.069 71 F CA -0.733 57.390 58.000 0.206 0.000 0.931 71 F CB 2.491 41.624 39.000 0.222 0.000 1.260 71 F HN 0.006 nan 8.300 nan 0.000 0.465 72 T N 2.758 117.562 114.554 0.417 0.000 2.916 72 T HA 0.555 4.905 4.350 0.000 0.000 0.298 72 T C -1.727 172.943 174.700 -0.050 0.000 1.031 72 T CA -0.485 61.732 62.100 0.195 0.000 0.993 72 T CB 1.922 70.820 68.868 0.051 0.000 1.045 72 T HN 0.470 nan 8.240 nan 0.000 0.454 73 L N 3.142 124.081 121.223 -0.474 0.000 2.313 73 L HA 0.674 5.014 4.340 0.000 0.000 0.283 73 L C -0.807 175.776 176.870 -0.479 0.000 1.013 73 L CA -0.192 54.154 54.840 -0.824 0.000 0.816 73 L CB 0.864 41.913 42.059 -1.684 0.000 1.236 73 L HN 0.488 nan 8.230 nan 0.000 0.419 74 K N 6.070 126.267 120.400 -0.339 0.000 2.324 74 K HA 0.593 4.913 4.320 0.000 0.000 0.253 74 K C -1.313 175.157 176.600 -0.218 0.000 0.932 74 K CA -0.532 55.611 56.287 -0.240 0.000 0.799 74 K CB 2.194 34.601 32.500 -0.154 0.000 1.154 74 K HN 0.531 nan 8.250 nan 0.000 0.425 75 I N 2.608 123.056 120.570 -0.203 0.000 2.354 75 I HA 0.034 4.204 4.170 0.000 0.000 0.286 75 I C 1.381 177.432 176.117 -0.111 0.000 1.007 75 I CA -0.291 60.915 61.300 -0.157 0.000 1.167 75 I CB 1.734 39.628 38.000 -0.176 0.000 1.320 75 I HN 0.763 nan 8.210 nan 0.000 0.458 76 S N 5.549 121.199 115.700 -0.084 0.000 2.383 76 S HA -0.055 4.416 4.470 0.000 0.000 0.227 76 S C 1.050 175.617 174.600 -0.054 0.000 1.026 76 S CA 0.668 58.830 58.200 -0.064 0.000 0.981 76 S CB 0.100 63.269 63.200 -0.051 0.000 0.818 76 S HN 0.715 nan 8.310 nan 0.000 0.472 77 R N 0.568 121.038 120.500 -0.050 0.000 2.531 77 R HA 0.465 4.805 4.340 0.000 0.000 0.293 77 R C -1.898 174.379 176.300 -0.039 0.000 1.124 77 R CA -0.393 55.683 56.100 -0.041 0.000 0.945 77 R CB 1.879 32.160 30.300 -0.031 0.000 1.195 77 R HN 0.167 nan 8.270 nan 0.000 0.433 78 V N 4.784 124.673 119.914 -0.041 0.000 2.572 78 V HA 0.145 4.265 4.120 0.000 0.000 0.291 78 V C 0.277 176.357 176.094 -0.023 0.000 1.039 78 V CA 0.255 62.535 62.300 -0.034 0.000 1.055 78 V CB 1.266 33.066 31.823 -0.038 0.000 0.969 78 V HN 0.672 nan 8.190 nan 0.000 0.482 79 E N 2.893 123.085 120.200 -0.012 0.000 2.281 79 E HA 0.536 4.887 4.350 0.000 0.000 0.262 79 E C 0.931 177.527 176.600 -0.006 0.000 0.933 79 E CA -0.388 56.005 56.400 -0.011 0.000 0.809 79 E CB 1.918 31.615 29.700 -0.006 0.000 1.242 79 E HN 0.536 nan 8.360 nan 0.000 0.418 80 A N 1.181 123.992 122.820 -0.015 0.000 1.978 80 A HA -0.165 4.156 4.320 0.000 0.000 0.220 80 A C 1.901 179.482 177.584 -0.005 0.000 1.170 80 A CA 2.185 54.211 52.037 -0.019 0.000 0.636 80 A CB -0.609 18.372 19.000 -0.031 0.000 0.810 80 A HN 0.583 nan 8.150 nan 0.000 0.448 81 A N -0.440 122.382 122.820 0.003 0.000 2.216 81 A HA -0.031 4.289 4.320 0.000 0.000 0.214 81 A C 1.188 178.793 177.584 0.034 0.000 1.160 81 A CA 1.356 53.400 52.037 0.011 0.000 0.725 81 A CB -0.355 18.651 19.000 0.009 0.000 0.784 81 A HN 0.438 nan 8.150 nan 0.000 0.472 82 D N -0.709 119.725 120.400 0.057 0.000 2.340 82 D HA 0.082 4.722 4.640 0.000 0.000 0.220 82 D C 0.587 176.987 176.300 0.166 0.000 1.039 82 D CA -0.019 54.062 54.000 0.134 0.000 0.866 82 D CB -0.141 40.734 40.800 0.126 0.000 0.913 82 D HN 0.468 nan 8.370 nan 0.000 0.523 83 L N 0.663 121.935 121.223 0.082 0.000 2.499 83 L HA 0.357 4.697 4.340 0.000 0.000 0.273 83 L C 0.744 177.637 176.870 0.039 0.000 1.195 83 L CA 0.513 55.396 54.840 0.071 0.000 0.882 83 L CB 0.144 42.216 42.059 0.021 0.000 1.133 83 L HN 0.197 nan 8.230 nan 0.000 0.483 84 G N 3.086 111.916 108.800 0.050 0.000 2.352 84 G HA2 0.201 4.161 3.960 0.000 0.000 0.283 84 G HA3 0.201 4.161 3.960 0.000 0.000 0.283 84 G C -1.884 172.983 174.900 -0.055 0.000 1.308 84 G CA -0.516 44.559 45.100 -0.042 0.000 0.892 84 G HN 0.468 nan 8.290 nan 0.000 0.504 85 V N 0.620 120.438 119.914 -0.160 0.000 2.435 85 V HA 0.613 4.733 4.120 0.000 0.000 0.290 85 V C -0.979 174.879 176.094 -0.394 0.000 1.030 85 V CA -0.618 61.556 62.300 -0.210 0.000 0.881 85 V CB 1.107 32.779 31.823 -0.253 0.000 0.983 85 V HN 0.574 nan 8.190 nan 0.000 0.445 86 Y N 3.997 124.175 120.300 -0.203 0.000 2.342 86 Y HA 0.667 5.217 4.550 0.000 0.000 0.334 86 Y C -0.437 175.411 175.900 -0.087 0.000 1.067 86 Y CA -0.530 57.562 58.100 -0.014 0.000 1.128 86 Y CB 1.425 39.945 38.460 0.099 0.000 1.200 86 Y HN 0.534 nan 8.280 nan 0.000 0.464 87 Y N 1.240 121.780 120.300 0.400 0.000 2.462 87 Y HA 0.554 5.104 4.550 0.000 0.000 0.346 87 Y C -0.228 175.738 175.900 0.110 0.000 0.976 87 Y CA -1.503 56.758 58.100 0.268 0.000 1.044 87 Y CB 1.468 40.071 38.460 0.238 0.000 1.230 87 Y HN 0.701 nan 8.280 nan 0.000 0.455 88 c N 1.324 119.873 118.600 -0.085 0.000 2.376 88 c HA 0.928 5.498 4.570 0.000 0.000 0.335 88 c C -0.345 173.552 174.090 -0.321 0.000 1.229 88 c CA -1.160 54.757 56.329 -0.686 0.000 1.867 88 c CB 0.763 42.556 42.510 -1.194 0.000 2.319 88 c HN 0.749 nan 8.230 nan 0.000 0.515 89 V N 3.933 123.591 119.914 -0.426 0.000 2.733 89 V HA 0.674 4.794 4.120 0.000 0.000 0.306 89 V C -1.092 174.734 176.094 -0.447 0.000 1.084 89 V CA -0.052 61.956 62.300 -0.487 0.000 0.905 89 V CB 2.190 33.532 31.823 -0.801 0.000 1.010 89 V HN 1.184 nan 8.190 nan 0.000 0.424 90 Q N 4.692 124.271 119.800 -0.368 0.000 2.274 90 Q HA 0.764 5.104 4.340 0.000 0.000 0.260 90 Q C 0.173 176.026 176.000 -0.245 0.000 0.974 90 Q CA 0.115 55.754 55.803 -0.274 0.000 0.876 90 Q CB 1.891 30.529 28.738 -0.167 0.000 1.297 90 Q HN 0.797 nan 8.270 nan 0.000 0.446 91 G N 1.041 109.689 108.800 -0.253 0.000 3.596 91 G HA2 0.087 4.047 3.960 0.000 0.000 0.274 91 G HA3 0.087 4.047 3.960 0.000 0.000 0.274 91 G C 0.330 175.135 174.900 -0.159 0.000 1.007 91 G CA 0.005 44.865 45.100 -0.399 0.000 0.825 91 G HN 0.648 nan 8.290 nan 0.000 0.508 92 T N 0.575 115.077 114.554 -0.086 0.000 2.896 92 T HA 0.072 4.422 4.350 0.000 0.000 0.263 92 T C 0.533 175.094 174.700 -0.232 0.000 1.050 92 T CA 0.670 62.668 62.100 -0.170 0.000 1.140 92 T CB -0.052 68.606 68.868 -0.351 0.000 0.877 92 T HN 0.282 nan 8.240 nan 0.000 0.457 93 H N -0.756 118.397 119.070 0.138 0.000 2.524 93 H HA 0.391 4.947 4.556 0.000 0.000 0.353 93 H C -1.254 174.171 175.328 0.162 0.000 1.136 93 H CA -1.321 54.810 56.048 0.138 0.000 1.193 93 H CB 1.043 30.857 29.762 0.086 0.000 1.558 93 H HN 0.120 nan 8.280 nan 0.000 0.515 94 F N 4.934 124.949 119.950 0.108 0.000 2.404 94 F HA 0.312 4.839 4.527 0.000 0.000 0.345 94 F C -1.764 174.004 175.800 -0.053 0.000 1.110 94 F CA -1.434 56.524 58.000 -0.070 0.000 1.130 94 F CB 0.995 39.927 39.000 -0.114 0.000 1.129 94 F HN 0.380 nan 8.300 nan 0.000 0.500 95 P HA 0.183 nan 4.420 nan 0.000 0.281 95 P C -1.516 175.465 177.300 -0.531 0.000 1.264 95 P CA -0.376 62.069 63.100 -1.091 0.000 0.824 95 P CB 0.680 31.894 31.700 -0.809 0.000 1.092 96 Y N 0.236 120.262 120.300 -0.456 0.000 2.610 96 Y HA 0.297 4.847 4.550 0.000 0.000 0.332 96 Y C 1.464 177.213 175.900 -0.253 0.000 1.201 96 Y CA -0.147 57.766 58.100 -0.312 0.000 1.465 96 Y CB -0.494 37.766 38.460 -0.333 0.000 1.283 96 Y HN 0.312 nan 8.280 nan 0.000 0.563 97 T N 0.490 114.993 114.554 -0.084 0.000 2.900 97 T HA 0.766 5.116 4.350 0.000 0.000 0.295 97 T C -0.914 173.700 174.700 -0.143 0.000 1.044 97 T CA -0.919 61.159 62.100 -0.036 0.000 0.995 97 T CB 1.213 70.090 68.868 0.014 0.000 1.072 97 T HN 0.196 nan 8.240 nan 0.000 0.473 98 F N 0.559 120.486 119.950 -0.038 0.000 2.483 98 F HA 0.730 5.257 4.527 0.000 0.000 0.329 98 F C 1.257 177.064 175.800 0.011 0.000 1.064 98 F CA -0.523 57.454 58.000 -0.038 0.000 0.986 98 F CB 1.326 40.279 39.000 -0.078 0.000 1.218 98 F HN 0.987 nan 8.300 nan 0.000 0.484 99 G N -0.260 108.695 108.800 0.257 0.000 2.547 99 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 99 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 99 G C 0.893 175.967 174.900 0.290 0.000 1.211 99 G CA -0.334 44.884 45.100 0.197 0.000 0.950 99 G HN 0.906 nan 8.290 nan 0.000 0.504 100 G N -1.403 107.521 108.800 0.206 0.000 2.598 100 G HA2 0.456 4.416 3.960 0.000 0.000 0.215 100 G HA3 0.456 4.416 3.960 0.000 0.000 0.215 100 G C 0.971 175.992 174.900 0.202 0.000 1.131 100 G CA 0.998 46.217 45.100 0.199 0.000 0.785 100 G HN 1.976 nan 8.290 nan 0.000 0.539 101 G N -2.084 106.788 108.800 0.119 0.000 2.650 101 G HA2 0.211 4.171 3.960 0.000 0.000 0.686 101 G HA3 0.211 4.171 3.960 0.000 0.000 0.686 101 G C -0.667 174.193 174.900 -0.066 0.000 1.205 101 G CA -0.373 44.601 45.100 -0.210 0.000 0.781 101 G HN 0.619 nan 8.290 nan 0.000 0.648 102 T N 1.705 116.222 114.554 -0.062 0.000 2.890 102 T HA 0.496 4.846 4.350 0.000 0.000 0.295 102 T C 0.124 174.860 174.700 0.060 0.000 0.993 102 T CA -0.607 61.517 62.100 0.040 0.000 0.979 102 T CB 1.540 70.468 68.868 0.100 0.000 0.967 102 T HN 0.723 nan 8.240 nan 0.000 0.441 103 K N 3.774 124.200 120.400 0.043 0.000 2.234 103 K HA 0.520 4.840 4.320 0.000 0.000 0.282 103 K C -0.691 175.970 176.600 0.102 0.000 1.039 103 K CA -0.655 55.673 56.287 0.068 0.000 0.928 103 K CB 0.696 33.225 32.500 0.048 0.000 1.039 103 K HN 0.511 nan 8.250 nan 0.000 0.470 104 L N 4.396 125.711 121.223 0.153 0.000 2.282 104 L HA 0.355 4.695 4.340 0.000 0.000 0.288 104 L C -1.000 175.937 176.870 0.112 0.000 1.033 104 L CA -0.309 54.606 54.840 0.125 0.000 0.807 104 L CB 1.004 43.166 42.059 0.171 0.000 1.209 104 L HN 0.779 nan 8.230 nan 0.000 0.423 105 E N 5.640 125.899 120.200 0.098 0.000 2.222 105 E HA 0.432 4.782 4.350 0.000 0.000 0.267 105 E C -1.264 175.388 176.600 0.087 0.000 0.884 105 E CA -0.824 55.645 56.400 0.115 0.000 0.764 105 E CB 1.704 31.519 29.700 0.192 0.000 1.169 105 E HN 0.401 nan 8.360 nan 0.000 0.413 106 I N 3.716 124.312 120.570 0.043 0.000 2.452 106 I HA 0.105 4.275 4.170 0.000 0.000 0.287 106 I C -0.133 175.952 176.117 -0.054 0.000 1.079 106 I CA -0.596 60.693 61.300 -0.018 0.000 1.387 106 I CB 0.147 38.107 38.000 -0.068 0.000 1.404 106 I HN 0.671 nan 8.210 nan 0.000 0.522 107 L N 9.323 130.520 121.223 -0.043 0.000 2.313 107 L HA 0.349 4.689 4.340 0.000 0.000 0.282 107 L C 0.220 176.936 176.870 -0.257 0.000 1.092 107 L CA 0.192 54.991 54.840 -0.068 0.000 0.831 107 L CB 0.177 42.260 42.059 0.041 0.000 1.159 107 L HN 0.736 nan 8.230 nan 0.000 0.442 108 R N 3.392 123.522 120.500 -0.617 0.000 2.987 108 R HA 0.891 5.231 4.340 0.000 0.000 0.248 108 R C -0.136 175.990 176.300 -0.290 0.000 1.264 108 R CA -0.510 55.314 56.100 -0.460 0.000 1.026 108 R CB -0.067 29.937 30.300 -0.493 0.000 1.286 108 R HN 0.602 nan 8.270 nan 0.000 0.483 109 G N 0.340 109.067 108.800 -0.122 0.000 2.441 109 G HA2 0.162 4.122 3.960 0.000 0.000 0.243 109 G HA3 0.162 4.122 3.960 0.000 0.000 0.243 109 G C -0.736 174.247 174.900 0.139 0.000 1.281 109 G CA -0.455 44.657 45.100 0.021 0.000 0.854 109 G HN 0.559 nan 8.290 nan 0.000 0.560 110 D N 0.149 120.687 120.400 0.229 0.000 2.506 110 D HA 0.363 5.003 4.640 0.000 0.000 0.234 110 D C 0.399 176.864 176.300 0.274 0.000 1.143 110 D CA 0.988 55.181 54.000 0.322 0.000 0.871 110 D CB 1.236 42.165 40.800 0.216 0.000 1.190 110 D HN 0.555 nan 8.370 nan 0.000 0.459 111 A N 1.109 124.144 122.820 0.359 0.000 2.359 111 A HA 0.654 4.975 4.320 0.000 0.000 0.303 111 A C -0.360 177.401 177.584 0.294 0.000 1.066 111 A CA -0.712 51.488 52.037 0.271 0.000 0.730 111 A CB 1.481 20.624 19.000 0.238 0.000 1.211 111 A HN 0.545 nan 8.150 nan 0.000 0.439 112 A N 3.547 126.487 122.820 0.200 0.000 2.388 112 A HA 0.702 5.022 4.320 0.000 0.000 0.257 112 A C -2.487 175.155 177.584 0.096 0.000 1.095 112 A CA -1.287 50.832 52.037 0.138 0.000 0.791 112 A CB -0.422 18.643 19.000 0.108 0.000 1.029 112 A HN 0.553 nan 8.150 nan 0.000 0.489 113 P HA 0.228 nan 4.420 nan 0.000 0.269 113 P C -0.403 176.932 177.300 0.058 0.000 1.209 113 P CA 0.237 63.369 63.100 0.053 0.000 0.776 113 P CB 0.617 32.206 31.700 -0.185 0.000 0.876 114 T N 2.174 116.791 114.554 0.105 0.000 2.756 114 T HA 0.367 4.717 4.350 0.000 0.000 0.290 114 T C -0.225 174.528 174.700 0.088 0.000 0.985 114 T CA -0.357 61.791 62.100 0.079 0.000 0.955 114 T CB 0.344 69.264 68.868 0.087 0.000 0.930 114 T HN 0.004 nan 8.240 nan 0.000 0.451 115 V N 3.527 123.469 119.914 0.046 0.000 2.435 115 V HA 0.597 4.717 4.120 0.000 0.000 0.290 115 V C 0.024 176.134 176.094 0.028 0.000 1.030 115 V CA -0.687 61.635 62.300 0.037 0.000 0.881 115 V CB 1.812 33.615 31.823 -0.034 0.000 0.983 115 V HN 0.922 nan 8.190 nan 0.000 0.445 116 S N 4.913 120.653 115.700 0.067 0.000 2.521 116 S HA 0.729 5.199 4.470 0.000 0.000 0.295 116 S C -0.646 173.846 174.600 -0.180 0.000 1.098 116 S CA -0.445 57.724 58.200 -0.052 0.000 0.999 116 S CB 1.986 65.264 63.200 0.131 0.000 1.034 116 S HN 0.681 nan 8.310 nan 0.000 0.483 117 I N 2.582 122.905 120.570 -0.412 0.000 2.509 117 I HA 0.650 4.820 4.170 0.000 0.000 0.293 117 I C -1.957 173.802 176.117 -0.597 0.000 1.020 117 I CA -1.073 60.072 61.300 -0.258 0.000 1.088 117 I CB 1.037 39.060 38.000 0.038 0.000 1.267 117 I HN 0.574 nan 8.210 nan 0.000 0.430 118 F N 6.978 126.948 119.950 0.032 0.000 2.539 118 F HA 0.560 5.088 4.527 0.000 0.000 0.318 118 F C -2.393 173.326 175.800 -0.134 0.000 1.135 118 F CA -2.030 55.921 58.000 -0.082 0.000 0.915 118 F CB 1.457 40.414 39.000 -0.071 0.000 1.176 118 F HN 0.238 nan 8.300 nan 0.000 0.440 119 P HA 0.291 nan 4.420 nan 0.000 0.276 119 P C -2.603 174.581 177.300 -0.194 0.000 1.261 119 P CA -1.373 61.525 63.100 -0.336 0.000 0.800 119 P CB 0.221 31.496 31.700 -0.708 0.000 1.066 120 P HA 0.048 nan 4.420 nan 0.000 0.269 120 P C -0.173 177.013 177.300 -0.189 0.000 1.209 120 P CA 0.177 63.092 63.100 -0.308 0.000 0.776 120 P CB 0.166 31.534 31.700 -0.554 0.000 0.876 121 S N 0.634 116.251 115.700 -0.138 0.000 2.632 121 S HA 0.178 4.648 4.470 0.000 0.000 0.267 121 S C 1.218 175.770 174.600 -0.081 0.000 1.276 121 S CA -0.312 57.834 58.200 -0.090 0.000 0.998 121 S CB 0.576 63.732 63.200 -0.073 0.000 0.953 121 S HN 0.319 nan 8.310 nan 0.000 0.547 122 S N 1.198 116.867 115.700 -0.051 0.000 2.356 122 S HA -0.115 4.355 4.470 0.000 0.000 0.223 122 S C 1.758 176.336 174.600 -0.038 0.000 1.032 122 S CA 1.579 59.757 58.200 -0.035 0.000 1.005 122 S CB -0.685 62.502 63.200 -0.020 0.000 0.867 122 S HN 0.831 nan 8.310 nan 0.000 0.449 123 E N 1.476 121.653 120.200 -0.039 0.000 2.086 123 E HA -0.240 4.110 4.350 0.000 0.000 0.200 123 E C 2.175 178.748 176.600 -0.044 0.000 1.012 123 E CA 1.475 57.853 56.400 -0.037 0.000 0.812 123 E CB -0.261 29.417 29.700 -0.037 0.000 0.743 123 E HN 0.553 nan 8.360 nan 0.000 0.453 124 Q N 0.169 119.932 119.800 -0.062 0.000 2.046 124 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 124 Q C 2.205 178.163 176.000 -0.070 0.000 0.975 124 Q CA 1.072 56.831 55.803 -0.073 0.000 0.836 124 Q CB -0.088 28.589 28.738 -0.101 0.000 0.896 124 Q HN 0.303 nan 8.270 nan 0.000 0.428 125 L N 0.096 121.274 121.223 -0.076 0.000 2.079 125 L HA -0.214 4.126 4.340 0.000 0.000 0.210 125 L C 2.461 179.316 176.870 -0.025 0.000 1.081 125 L CA 1.515 56.323 54.840 -0.054 0.000 0.752 125 L CB -0.620 41.416 42.059 -0.038 0.000 0.896 125 L HN 0.292 nan 8.230 nan 0.000 0.433 126 T N -0.966 113.574 114.554 -0.024 0.000 2.759 126 T HA -0.163 4.187 4.350 0.000 0.000 0.269 126 T C 1.877 176.568 174.700 -0.015 0.000 1.042 126 T CA 1.702 63.793 62.100 -0.015 0.000 1.140 126 T CB -0.137 68.722 68.868 -0.015 0.000 0.864 126 T HN 0.326 nan 8.240 nan 0.000 0.455 127 S N 0.024 115.710 115.700 -0.023 0.000 2.607 127 S HA 0.306 4.776 4.470 0.000 0.000 0.224 127 S C 1.752 176.341 174.600 -0.019 0.000 0.969 127 S CA 0.521 58.708 58.200 -0.022 0.000 0.927 127 S CB -0.145 63.039 63.200 -0.028 0.000 0.772 127 S HN 0.766 nan 8.310 nan 0.000 0.533 128 G N 0.739 109.529 108.800 -0.017 0.000 2.141 128 G HA2 -0.118 3.842 3.960 0.000 0.000 0.242 128 G HA3 -0.118 3.842 3.960 0.000 0.000 0.242 128 G C 0.153 175.043 174.900 -0.016 0.000 0.982 128 G CA -0.239 44.855 45.100 -0.010 0.000 0.662 128 G HN 0.881 nan 8.290 nan 0.000 0.527 129 G N -1.241 107.536 108.800 -0.037 0.000 2.537 129 G HA2 0.966 4.926 3.960 0.000 0.000 0.308 129 G HA3 0.966 4.926 3.960 0.000 0.000 0.308 129 G C -0.549 174.289 174.900 -0.103 0.000 1.237 129 G CA -0.111 44.956 45.100 -0.055 0.000 0.968 129 G HN 1.725 nan 8.290 nan 0.000 0.481 130 A N 0.266 123.003 122.820 -0.139 0.000 2.466 130 A HA 0.721 5.042 4.320 0.000 0.000 0.284 130 A C -0.524 176.901 177.584 -0.265 0.000 1.049 130 A CA -0.436 51.434 52.037 -0.279 0.000 0.760 130 A CB 1.325 20.081 19.000 -0.406 0.000 1.274 130 A HN 0.823 nan 8.150 nan 0.000 0.412 131 S N 0.847 116.387 115.700 -0.267 0.000 2.473 131 S HA 0.640 5.110 4.470 0.000 0.000 0.307 131 S C -0.347 174.109 174.600 -0.240 0.000 1.094 131 S CA -0.513 57.548 58.200 -0.232 0.000 1.070 131 S CB 1.601 64.699 63.200 -0.170 0.000 1.019 131 S HN 0.712 nan 8.310 nan 0.000 0.480 132 V N 3.810 123.570 119.914 -0.255 0.000 2.398 132 V HA 0.498 4.618 4.120 0.000 0.000 0.286 132 V C -0.265 175.802 176.094 -0.045 0.000 1.026 132 V CA -0.627 61.603 62.300 -0.115 0.000 0.868 132 V CB 1.462 33.230 31.823 -0.091 0.000 0.982 132 V HN 0.665 nan 8.190 nan 0.000 0.443 133 V N 3.722 123.713 119.914 0.128 0.000 2.581 133 V HA 0.510 4.630 4.120 0.000 0.000 0.303 133 V C -0.247 175.962 176.094 0.193 0.000 1.041 133 V CA -0.486 61.868 62.300 0.091 0.000 0.907 133 V CB 1.875 33.591 31.823 -0.179 0.000 0.994 133 V HN 0.999 nan 8.190 nan 0.000 0.442 134 c N 5.716 124.364 118.600 0.080 0.000 2.431 134 c HA 0.740 5.310 4.570 0.000 0.000 0.321 134 c C -1.023 172.985 174.090 -0.137 0.000 1.202 134 c CA -0.641 55.672 56.329 -0.026 0.000 1.398 134 c CB 0.068 42.504 42.510 -0.123 0.000 2.047 134 c HN 0.678 nan 8.230 nan 0.000 0.465 135 F N 5.780 125.837 119.950 0.179 0.000 2.436 135 F HA 0.675 5.202 4.527 0.000 0.000 0.340 135 F C -0.078 175.777 175.800 0.092 0.000 1.113 135 F CA -0.923 57.165 58.000 0.146 0.000 1.022 135 F CB 1.456 40.580 39.000 0.207 0.000 1.128 135 F HN 0.294 nan 8.300 nan 0.000 0.466 136 L N 4.919 126.324 121.223 0.302 0.000 2.337 136 L HA 0.398 4.738 4.340 0.000 0.000 0.269 136 L C -0.404 176.712 176.870 0.410 0.000 1.018 136 L CA -0.265 54.704 54.840 0.215 0.000 0.876 136 L CB 0.369 42.437 42.059 0.015 0.000 1.236 136 L HN 0.441 nan 8.230 nan 0.000 0.436 137 N N 2.259 121.147 118.700 0.314 0.000 2.456 137 N HA 0.306 5.046 4.740 0.000 0.000 0.296 137 N C -0.280 175.375 175.510 0.243 0.000 1.102 137 N CA -0.659 52.540 53.050 0.249 0.000 0.924 137 N CB 1.312 39.875 38.487 0.127 0.000 1.186 137 N HN 0.464 nan 8.380 nan 0.000 0.492 138 N N 0.059 118.821 118.700 0.104 0.000 2.641 138 N HA -0.216 4.524 4.740 0.000 0.000 0.267 138 N C -1.347 174.253 175.510 0.150 0.000 1.087 138 N CA 0.511 53.589 53.050 0.048 0.000 0.731 138 N CB -1.459 37.062 38.487 0.055 0.000 0.886 138 N HN 0.436 nan 8.380 nan 0.000 0.547 139 F N -1.572 118.453 119.950 0.124 0.000 2.579 139 F HA 0.849 5.376 4.527 0.000 0.000 0.324 139 F C -0.458 175.526 175.800 0.308 0.000 1.058 139 F CA -1.451 56.610 58.000 0.101 0.000 0.944 139 F CB 1.336 40.234 39.000 -0.171 0.000 1.245 139 F HN 0.026 nan 8.300 nan 0.000 0.477 140 Y N 1.507 122.080 120.300 0.456 0.000 2.436 140 Y HA 0.538 5.088 4.550 0.000 0.000 0.327 140 Y C -3.078 173.102 175.900 0.468 0.000 1.138 140 Y CA -2.436 55.920 58.100 0.428 0.000 1.042 140 Y CB 2.477 41.076 38.460 0.232 0.000 1.302 140 Y HN 0.428 nan 8.280 nan 0.000 0.439 141 P HA 0.129 nan 4.420 nan 0.000 0.273 141 P C -0.096 177.183 177.300 -0.034 0.000 1.250 141 P CA -0.077 62.625 63.100 -0.663 0.000 0.793 141 P CB 0.763 32.216 31.700 -0.413 0.000 1.011 142 K N 0.086 120.305 120.400 -0.301 0.000 2.209 142 K HA -0.068 4.252 4.320 0.000 0.000 0.204 142 K C -0.233 176.382 176.600 0.026 0.000 1.048 142 K CA 1.148 57.218 56.287 -0.362 0.000 0.940 142 K CB -0.597 31.236 32.500 -1.112 0.000 0.729 142 K HN 0.352 nan 8.250 nan 0.000 0.451 143 D N 1.973 122.349 120.400 -0.041 0.000 2.389 143 D HA 0.089 4.729 4.640 0.000 0.000 0.263 143 D C -0.259 176.108 176.300 0.111 0.000 1.255 143 D CA 0.719 54.711 54.000 -0.013 0.000 0.914 143 D CB 0.694 41.446 40.800 -0.080 0.000 1.116 143 D HN 0.273 nan 8.370 nan 0.000 0.502 144 I N 1.875 122.506 120.570 0.102 0.000 2.842 144 I HA 0.184 4.354 4.170 0.000 0.000 0.297 144 I C -1.659 174.498 176.117 0.066 0.000 1.380 144 I CA -0.782 60.561 61.300 0.072 0.000 1.018 144 I CB 2.629 40.551 38.000 -0.130 0.000 1.311 144 I HN 0.092 nan 8.210 nan 0.000 0.439 145 N N 5.005 123.717 118.700 0.021 0.000 2.399 145 N HA 0.599 5.339 4.740 0.000 0.000 0.280 145 N C -1.906 173.592 175.510 -0.021 0.000 1.008 145 N CA -0.423 52.644 53.050 0.028 0.000 0.894 145 N CB 2.232 40.728 38.487 0.015 0.000 1.273 145 N HN 0.374 nan 8.380 nan 0.000 0.486 146 V N 3.398 123.303 119.914 -0.016 0.000 2.495 146 V HA 0.685 4.806 4.120 0.000 0.000 0.298 146 V C -1.311 174.735 176.094 -0.080 0.000 1.031 146 V CA -0.414 61.825 62.300 -0.103 0.000 0.871 146 V CB 1.369 33.094 31.823 -0.162 0.000 0.988 146 V HN 0.553 nan 8.190 nan 0.000 0.432 147 K N 4.913 125.231 120.400 -0.137 0.000 2.318 147 K HA 0.532 4.853 4.320 0.000 0.000 0.249 147 K C -1.463 175.053 176.600 -0.140 0.000 0.942 147 K CA -0.243 56.010 56.287 -0.056 0.000 0.808 147 K CB 2.049 34.537 32.500 -0.020 0.000 1.189 147 K HN 0.787 nan 8.250 nan 0.000 0.428 148 W N 1.459 122.745 121.300 -0.023 0.000 2.551 148 W HA 0.461 5.121 4.660 0.000 0.000 0.330 148 W C 0.113 176.600 176.519 -0.053 0.000 1.063 148 W CA -0.432 56.897 57.345 -0.027 0.000 1.222 148 W CB 1.378 30.834 29.460 -0.007 0.000 1.349 148 W HN 0.143 nan 8.180 nan 0.000 0.536 149 K N 3.459 123.962 120.400 0.172 0.000 2.482 149 K HA 0.562 4.882 4.320 0.000 0.000 0.251 149 K C -1.194 175.370 176.600 -0.061 0.000 0.936 149 K CA -0.759 55.541 56.287 0.022 0.000 0.791 149 K CB 2.082 34.561 32.500 -0.035 0.000 1.213 149 K HN 0.345 nan 8.250 nan 0.000 0.428 150 I N 2.897 123.358 120.570 -0.182 0.000 2.410 150 I HA 0.138 4.308 4.170 0.000 0.000 0.286 150 I C -0.580 175.324 176.117 -0.356 0.000 1.009 150 I CA -0.481 60.568 61.300 -0.418 0.000 1.111 150 I CB 1.611 39.254 38.000 -0.596 0.000 1.262 150 I HN 0.677 nan 8.210 nan 0.000 0.443 151 D N 5.403 125.605 120.400 -0.330 0.000 2.708 151 D HA -0.194 4.446 4.640 0.000 0.000 0.236 151 D C 1.155 177.370 176.300 -0.143 0.000 1.146 151 D CA 1.657 55.532 54.000 -0.209 0.000 0.662 151 D CB -0.910 39.783 40.800 -0.178 0.000 1.059 151 D HN 1.151 nan 8.370 nan 0.000 0.428 152 G N -1.160 107.561 108.800 -0.131 0.000 2.205 152 G HA2 -0.296 3.665 3.960 0.000 0.000 0.261 152 G HA3 -0.296 3.665 3.960 0.000 0.000 0.261 152 G C 0.316 175.170 174.900 -0.077 0.000 0.980 152 G CA 0.794 45.840 45.100 -0.089 0.000 0.632 152 G HN 1.217 nan 8.290 nan 0.000 0.533 153 S N -0.340 115.303 115.700 -0.095 0.000 2.501 153 S HA 0.674 5.144 4.470 0.000 0.000 0.301 153 S C -0.232 174.332 174.600 -0.059 0.000 1.096 153 S CA -0.322 57.835 58.200 -0.071 0.000 1.063 153 S CB 2.675 65.830 63.200 -0.075 0.000 1.042 153 S HN 0.522 nan 8.310 nan 0.000 0.494 154 E N 0.873 121.055 120.200 -0.029 0.000 2.384 154 E HA 0.183 4.533 4.350 0.000 0.000 0.266 154 E C -0.406 176.198 176.600 0.006 0.000 1.012 154 E CA -0.384 56.017 56.400 0.002 0.000 0.901 154 E CB 0.521 30.227 29.700 0.010 0.000 0.967 154 E HN 0.533 nan 8.360 nan 0.000 0.435 155 R N 2.955 123.481 120.500 0.043 0.000 2.409 155 R HA 0.147 4.487 4.340 0.000 0.000 0.313 155 R C -0.133 176.205 176.300 0.064 0.000 0.953 155 R CA -0.004 56.113 56.100 0.029 0.000 0.849 155 R CB 0.943 31.248 30.300 0.009 0.000 1.171 155 R HN 0.621 nan 8.270 nan 0.000 0.458 156 Q N 1.833 121.656 119.800 0.038 0.000 2.378 156 Q HA 0.165 4.505 4.340 0.000 0.000 0.229 156 Q C -0.204 175.813 176.000 0.028 0.000 0.882 156 Q CA -0.025 55.807 55.803 0.049 0.000 0.936 156 Q CB 0.484 29.247 28.738 0.042 0.000 1.092 156 Q HN 0.629 nan 8.270 nan 0.000 0.535 157 N N 0.032 118.736 118.700 0.008 0.000 2.455 157 N HA 0.256 4.996 4.740 0.000 0.000 0.280 157 N C 0.569 176.062 175.510 -0.029 0.000 1.055 157 N CA 0.587 53.635 53.050 -0.003 0.000 0.961 157 N CB 1.546 40.033 38.487 0.000 0.000 1.121 157 N HN 0.195 nan 8.380 nan 0.000 0.476 158 G N 0.237 109.017 108.800 -0.033 0.000 2.141 158 G HA2 -0.217 3.743 3.960 0.000 0.000 0.231 158 G HA3 -0.217 3.743 3.960 0.000 0.000 0.231 158 G C -0.544 174.292 174.900 -0.106 0.000 0.984 158 G CA 0.107 45.167 45.100 -0.066 0.000 0.660 158 G HN 0.584 nan 8.290 nan 0.000 0.525 159 V N 1.877 121.750 119.914 -0.069 0.000 2.439 159 V HA 0.710 4.831 4.120 0.000 0.000 0.282 159 V C 0.247 176.335 176.094 -0.010 0.000 1.039 159 V CA -0.837 61.428 62.300 -0.059 0.000 0.913 159 V CB 1.850 33.700 31.823 0.044 0.000 0.983 159 V HN 0.303 nan 8.190 nan 0.000 0.460 160 L N 5.580 126.791 121.223 -0.019 0.000 2.372 160 L HA 0.629 4.969 4.340 0.000 0.000 0.274 160 L C -0.871 175.979 176.870 -0.034 0.000 0.988 160 L CA -0.117 54.716 54.840 -0.012 0.000 0.833 160 L CB 1.644 43.686 42.059 -0.027 0.000 1.236 160 L HN 0.627 nan 8.230 nan 0.000 0.410 161 N N 2.299 120.952 118.700 -0.078 0.000 2.370 161 N HA 0.568 5.308 4.740 0.000 0.000 0.303 161 N C -0.978 174.279 175.510 -0.421 0.000 1.103 161 N CA -0.263 52.599 53.050 -0.313 0.000 0.848 161 N CB 2.288 40.494 38.487 -0.469 0.000 1.235 161 N HN 0.524 nan 8.380 nan 0.000 0.496 162 S N 0.724 116.071 115.700 -0.588 0.000 2.536 162 S HA 0.680 5.150 4.470 0.000 0.000 0.271 162 S C -1.821 172.579 174.600 -0.333 0.000 1.134 162 S CA -0.729 57.307 58.200 -0.274 0.000 0.897 162 S CB 0.794 63.977 63.200 -0.029 0.000 1.094 162 S HN 0.440 nan 8.310 nan 0.000 0.473 163 W N 2.152 123.529 121.300 0.129 0.000 2.882 163 W HA 0.428 5.088 4.660 0.000 0.000 0.345 163 W C 0.172 176.765 176.519 0.123 0.000 1.125 163 W CA -0.864 56.568 57.345 0.145 0.000 1.167 163 W CB 1.621 31.160 29.460 0.131 0.000 1.431 163 W HN 0.789 nan 8.180 nan 0.000 0.543 164 T N -1.695 113.074 114.554 0.358 0.000 2.912 164 T HA 0.220 4.570 4.350 0.000 0.000 0.280 164 T C -0.223 174.639 174.700 0.269 0.000 0.989 164 T CA -0.523 61.716 62.100 0.231 0.000 0.995 164 T CB 2.250 71.200 68.868 0.136 0.000 1.077 164 T HN 0.219 nan 8.240 nan 0.000 0.531 165 D N -0.366 120.140 120.400 0.178 0.000 2.411 165 D HA 0.109 4.750 4.640 0.000 0.000 0.251 165 D C -0.006 176.336 176.300 0.070 0.000 1.201 165 D CA -0.431 53.676 54.000 0.178 0.000 0.996 165 D CB 1.073 41.934 40.800 0.102 0.000 1.101 165 D HN 0.666 nan 8.370 nan 0.000 0.504 166 Q N 0.970 120.738 119.800 -0.054 0.000 2.274 166 Q HA -0.016 4.324 4.340 0.000 0.000 0.280 166 Q C -0.811 175.049 176.000 -0.233 0.000 1.047 166 Q CA -0.131 55.403 55.803 -0.449 0.000 0.907 166 Q CB 0.515 28.989 28.738 -0.440 0.000 1.171 166 Q HN 0.255 nan 8.270 nan 0.000 0.381 167 D N 1.525 121.773 120.400 -0.254 0.000 2.383 167 D HA -0.011 4.629 4.640 0.000 0.000 0.252 167 D C 0.481 176.705 176.300 -0.126 0.000 1.166 167 D CA 0.136 54.048 54.000 -0.146 0.000 0.879 167 D CB 0.944 41.666 40.800 -0.130 0.000 1.164 167 D HN 0.536 nan 8.370 nan 0.000 0.462 168 S N 3.238 118.888 115.700 -0.083 0.000 2.607 168 S HA -0.037 4.433 4.470 0.000 0.000 0.224 168 S C 1.192 175.756 174.600 -0.061 0.000 0.969 168 S CA 0.124 58.284 58.200 -0.067 0.000 0.927 168 S CB 0.039 63.213 63.200 -0.044 0.000 0.772 168 S HN 0.356 nan 8.310 nan 0.000 0.533 169 K N 1.843 122.204 120.400 -0.064 0.000 2.276 169 K HA 0.128 4.449 4.320 0.000 0.000 0.198 169 K C 0.549 177.113 176.600 -0.060 0.000 1.052 169 K CA 1.165 57.420 56.287 -0.053 0.000 0.984 169 K CB -0.209 32.265 32.500 -0.044 0.000 0.836 169 K HN 0.683 nan 8.250 nan 0.000 0.490 170 D N -2.028 118.326 120.400 -0.078 0.000 2.516 170 D HA 0.114 4.754 4.640 0.000 0.000 0.241 170 D C -0.296 175.932 176.300 -0.119 0.000 1.246 170 D CA -0.131 53.819 54.000 -0.082 0.000 0.808 170 D CB 0.379 41.144 40.800 -0.059 0.000 1.147 170 D HN -0.157 nan 8.370 nan 0.000 0.527 171 S N -0.573 115.036 115.700 -0.152 0.000 3.476 171 S HA -0.188 4.282 4.470 0.000 0.000 0.309 171 S C 0.624 175.079 174.600 -0.242 0.000 1.222 171 S CA 1.196 59.267 58.200 -0.214 0.000 0.922 171 S CB -2.481 60.581 63.200 -0.230 0.000 1.023 171 S HN 0.868 nan 8.310 nan 0.000 0.591 172 T N -1.461 112.969 114.554 -0.207 0.000 2.897 172 T HA 0.759 5.109 4.350 0.000 0.000 0.278 172 T C -0.299 174.161 174.700 -0.399 0.000 0.981 172 T CA -0.607 61.397 62.100 -0.160 0.000 0.973 172 T CB 1.015 69.843 68.868 -0.067 0.000 1.092 172 T HN 0.165 nan 8.240 nan 0.000 0.543 173 Y N -0.859 119.241 120.300 -0.334 0.000 2.562 173 Y HA 0.669 5.219 4.550 0.000 0.000 0.343 173 Y C 0.396 175.852 175.900 -0.741 0.000 1.025 173 Y CA -0.850 56.966 58.100 -0.474 0.000 1.082 173 Y CB 2.657 40.795 38.460 -0.537 0.000 1.264 173 Y HN 0.774 nan 8.280 nan 0.000 0.478 174 S N 2.547 118.162 115.700 -0.142 0.000 2.569 174 S HA 0.775 5.245 4.470 0.000 0.000 0.280 174 S C -1.147 173.629 174.600 0.293 0.000 1.111 174 S CA -0.940 57.298 58.200 0.064 0.000 0.887 174 S CB 1.793 65.033 63.200 0.066 0.000 1.095 174 S HN 0.646 nan 8.310 nan 0.000 0.476 175 M N 0.746 120.586 119.600 0.399 0.000 2.531 175 M HA 0.793 5.273 4.480 0.000 0.000 0.286 175 M C -1.413 174.976 176.300 0.149 0.000 1.232 175 M CA -0.427 54.968 55.300 0.157 0.000 0.877 175 M CB 2.204 34.803 32.600 -0.002 0.000 1.726 175 M HN 0.506 nan 8.290 nan 0.000 0.463 176 S N 1.263 116.971 115.700 0.014 0.000 2.521 176 S HA 0.733 5.203 4.470 0.000 0.000 0.295 176 S C -1.522 173.036 174.600 -0.069 0.000 1.098 176 S CA -0.454 57.814 58.200 0.114 0.000 0.999 176 S CB 1.899 65.260 63.200 0.268 0.000 1.034 176 S HN 0.816 nan 8.310 nan 0.000 0.483 177 S N 2.915 118.612 115.700 -0.004 0.000 2.594 177 S HA 0.687 5.157 4.470 0.000 0.000 0.296 177 S C -1.129 173.611 174.600 0.233 0.000 1.124 177 S CA -0.381 57.888 58.200 0.115 0.000 1.011 177 S CB 1.231 64.551 63.200 0.201 0.000 1.016 177 S HN 0.741 nan 8.310 nan 0.000 0.485 178 T N 4.977 119.585 114.554 0.090 0.000 2.812 178 T HA 0.500 4.850 4.350 0.000 0.000 0.282 178 T C -1.048 173.493 174.700 -0.265 0.000 0.990 178 T CA -0.421 61.642 62.100 -0.062 0.000 0.960 178 T CB 1.138 69.955 68.868 -0.085 0.000 0.948 178 T HN 0.532 nan 8.240 nan 0.000 0.438 179 L N 3.775 124.635 121.223 -0.606 0.000 2.287 179 L HA 0.654 4.994 4.340 0.000 0.000 0.287 179 L C -0.415 176.211 176.870 -0.406 0.000 1.022 179 L CA 0.138 54.545 54.840 -0.723 0.000 0.814 179 L CB 1.301 42.522 42.059 -1.396 0.000 1.217 179 L HN 0.576 nan 8.230 nan 0.000 0.420 180 T N 6.375 120.779 114.554 -0.250 0.000 2.797 180 T HA 0.731 5.081 4.350 0.000 0.000 0.279 180 T C -0.307 174.334 174.700 -0.097 0.000 0.991 180 T CA -0.279 61.724 62.100 -0.161 0.000 0.979 180 T CB 1.058 69.855 68.868 -0.119 0.000 0.943 180 T HN 0.482 nan 8.240 nan 0.000 0.444 181 L N 1.463 122.652 121.223 -0.057 0.000 2.250 181 L HA 0.695 5.035 4.340 0.000 0.000 0.252 181 L C 0.793 177.674 176.870 0.018 0.000 1.054 181 L CA -1.325 53.526 54.840 0.020 0.000 0.856 181 L CB 1.633 43.767 42.059 0.125 0.000 1.443 181 L HN 0.644 nan 8.230 nan 0.000 0.427 182 T N -3.414 111.172 114.554 0.053 0.000 2.874 182 T HA 0.200 4.550 4.350 0.000 0.000 0.281 182 T C 0.726 175.472 174.700 0.076 0.000 0.994 182 T CA -0.539 61.585 62.100 0.040 0.000 1.015 182 T CB 1.385 70.276 68.868 0.039 0.000 1.028 182 T HN 0.695 nan 8.240 nan 0.000 0.523 183 K N 0.265 120.698 120.400 0.055 0.000 2.057 183 K HA -0.168 4.152 4.320 0.000 0.000 0.207 183 K C 1.435 178.111 176.600 0.128 0.000 1.049 183 K CA 1.649 57.991 56.287 0.092 0.000 0.931 183 K CB -0.326 32.203 32.500 0.049 0.000 0.714 183 K HN 0.595 nan 8.250 nan 0.000 0.440 184 D N 0.858 121.300 120.400 0.071 0.000 2.104 184 D HA -0.190 4.450 4.640 0.000 0.000 0.194 184 D C 1.813 178.125 176.300 0.021 0.000 0.994 184 D CA 1.164 55.188 54.000 0.039 0.000 0.830 184 D CB -0.064 40.746 40.800 0.018 0.000 0.959 184 D HN 0.420 nan 8.370 nan 0.000 0.452 185 E N -0.673 119.557 120.200 0.051 0.000 2.107 185 E HA -0.180 4.170 4.350 0.000 0.000 0.191 185 E C 2.062 178.690 176.600 0.047 0.000 0.982 185 E CA 0.326 56.738 56.400 0.020 0.000 0.809 185 E CB -0.083 29.696 29.700 0.130 0.000 0.756 185 E HN 0.279 nan 8.360 nan 0.000 0.459 186 Y N 1.891 122.250 120.300 0.099 0.000 2.165 186 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 186 Y C 1.527 177.524 175.900 0.162 0.000 1.155 186 Y CA 1.910 60.132 58.100 0.203 0.000 1.164 186 Y CB -0.027 38.475 38.460 0.071 0.000 0.978 186 Y HN 0.029 nan 8.280 nan 0.000 0.513 187 E N -0.450 119.725 120.200 -0.041 0.000 2.511 187 E HA -0.072 4.279 4.350 0.000 0.000 0.196 187 E C 1.769 178.271 176.600 -0.164 0.000 1.066 187 E CA 0.044 56.373 56.400 -0.118 0.000 0.871 187 E CB 0.044 29.748 29.700 0.007 0.000 0.863 187 E HN 0.378 nan 8.360 nan 0.000 0.520 188 R N -0.129 120.199 120.500 -0.288 0.000 2.308 188 R HA 0.068 4.408 4.340 0.000 0.000 0.202 188 R C 0.364 176.403 176.300 -0.435 0.000 0.898 188 R CA 0.202 56.072 56.100 -0.384 0.000 1.046 188 R CB 0.461 30.471 30.300 -0.484 0.000 1.026 188 R HN 0.108 nan 8.270 nan 0.000 0.512 189 H N -1.710 117.307 119.070 -0.089 0.000 2.693 189 H HA 0.314 4.870 4.556 0.000 0.000 0.348 189 H C -0.100 175.136 175.328 -0.154 0.000 1.222 189 H CA -0.681 55.271 56.048 -0.160 0.000 1.270 189 H CB 1.580 31.167 29.762 -0.291 0.000 1.798 189 H HN -0.022 nan 8.280 nan 0.000 0.592 190 N N -0.460 118.200 118.700 -0.066 0.000 2.742 190 N HA 0.026 4.766 4.740 0.000 0.000 0.233 190 N C -0.372 175.068 175.510 -0.116 0.000 1.033 190 N CA -0.050 52.968 53.050 -0.054 0.000 0.993 190 N CB 0.353 38.815 38.487 -0.042 0.000 1.544 190 N HN 0.197 nan 8.380 nan 0.000 0.459 191 S N 0.145 115.691 115.700 -0.256 0.000 2.480 191 S HA 0.389 4.859 4.470 0.000 0.000 0.286 191 S C -1.340 172.925 174.600 -0.558 0.000 1.180 191 S CA -0.427 57.599 58.200 -0.291 0.000 1.075 191 S CB 0.399 63.487 63.200 -0.187 0.000 0.996 191 S HN 0.170 nan 8.310 nan 0.000 0.487 192 Y N 1.146 121.184 120.300 -0.437 0.000 2.326 192 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 192 Y C 0.462 176.251 175.900 -0.184 0.000 0.962 192 Y CA -0.607 57.297 58.100 -0.327 0.000 1.167 192 Y CB 1.732 39.847 38.460 -0.575 0.000 1.148 192 Y HN 0.470 nan 8.280 nan 0.000 0.463 193 T N 2.663 117.248 114.554 0.053 0.000 2.824 193 T HA 0.260 4.610 4.350 0.000 0.000 0.282 193 T C -1.082 173.522 174.700 -0.160 0.000 0.993 193 T CA -0.538 61.543 62.100 -0.032 0.000 0.967 193 T CB 1.000 69.823 68.868 -0.076 0.000 0.960 193 T HN 0.721 nan 8.240 nan 0.000 0.441 194 c N 4.242 122.622 118.600 -0.367 0.000 2.255 194 c HA 0.595 5.165 4.570 0.000 0.000 0.326 194 c C 0.128 173.967 174.090 -0.418 0.000 1.258 194 c CA -0.433 55.443 56.329 -0.754 0.000 1.676 194 c CB -1.078 40.982 42.510 -0.751 0.000 2.314 194 c HN 0.996 nan 8.230 nan 0.000 0.509 195 E N 4.226 124.198 120.200 -0.380 0.000 2.199 195 E HA 0.686 5.036 4.350 0.000 0.000 0.265 195 E C -0.823 175.656 176.600 -0.202 0.000 0.882 195 E CA -0.303 55.962 56.400 -0.226 0.000 0.759 195 E CB 1.672 31.279 29.700 -0.155 0.000 1.148 195 E HN 0.897 nan 8.360 nan 0.000 0.412 196 A N 3.113 125.835 122.820 -0.163 0.000 2.356 196 A HA 0.706 5.026 4.320 0.000 0.000 0.323 196 A C -0.704 176.831 177.584 -0.082 0.000 1.119 196 A CA -0.589 51.364 52.037 -0.140 0.000 0.790 196 A CB 2.012 20.900 19.000 -0.186 0.000 1.273 196 A HN 0.542 nan 8.150 nan 0.000 0.452 197 T N 1.941 116.462 114.554 -0.054 0.000 2.809 197 T HA 0.592 4.942 4.350 0.000 0.000 0.284 197 T C -0.932 173.792 174.700 0.041 0.000 0.992 197 T CA -0.126 61.965 62.100 -0.014 0.000 0.957 197 T CB 0.372 69.228 68.868 -0.019 0.000 0.942 197 T HN 0.682 nan 8.240 nan 0.000 0.439 198 H N 1.555 120.577 119.070 -0.080 0.000 3.012 198 H HA 0.302 4.858 4.556 0.000 0.000 0.367 198 H C 0.709 176.015 175.328 -0.036 0.000 1.211 198 H CA -0.666 55.338 56.048 -0.075 0.000 1.139 198 H CB 2.045 31.743 29.762 -0.107 0.000 1.838 198 H HN 0.580 nan 8.280 nan 0.000 0.550 199 K N 0.846 120.934 120.400 -0.521 0.000 2.127 199 K HA -0.144 4.176 4.320 0.000 0.000 0.208 199 K C 1.244 177.763 176.600 -0.135 0.000 1.047 199 K CA 2.265 58.361 56.287 -0.318 0.000 0.927 199 K CB -0.175 32.087 32.500 -0.396 0.000 0.716 199 K HN 0.634 nan 8.250 nan 0.000 0.450 200 T N -1.879 112.655 114.554 -0.033 0.000 3.227 200 T HA 0.026 4.376 4.350 0.000 0.000 0.257 200 T C 0.460 175.209 174.700 0.081 0.000 1.162 200 T CA 0.149 62.317 62.100 0.113 0.000 1.051 200 T CB 0.013 69.043 68.868 0.269 0.000 0.953 200 T HN 0.076 nan 8.240 nan 0.000 0.535 201 S N 0.147 115.874 115.700 0.045 0.000 2.543 201 S HA 0.430 4.900 4.470 0.000 0.000 0.273 201 S C 0.838 175.442 174.600 0.007 0.000 1.152 201 S CA -0.166 58.052 58.200 0.029 0.000 0.910 201 S CB 1.548 64.769 63.200 0.035 0.000 1.105 201 S HN 0.399 nan 8.310 nan 0.000 0.465 202 T N 0.386 114.942 114.554 0.003 0.000 3.113 202 T HA 0.239 4.589 4.350 0.000 0.000 0.256 202 T C 0.679 175.374 174.700 -0.007 0.000 1.131 202 T CA 0.644 62.741 62.100 -0.005 0.000 1.074 202 T CB -0.427 68.439 68.868 -0.004 0.000 0.944 202 T HN 0.794 nan 8.240 nan 0.000 0.516 203 S N 0.916 116.613 115.700 -0.006 0.000 2.599 203 S HA 0.680 5.150 4.470 0.000 0.000 0.287 203 S C -3.259 171.332 174.600 -0.015 0.000 1.105 203 S CA -1.806 56.386 58.200 -0.012 0.000 0.899 203 S CB 1.822 65.015 63.200 -0.011 0.000 1.100 203 S HN 0.076 nan 8.310 nan 0.000 0.482 204 P HA 0.210 nan 4.420 nan 0.000 0.266 204 P C -0.839 176.436 177.300 -0.041 0.000 1.195 204 P CA -0.096 62.982 63.100 -0.037 0.000 0.768 204 P CB 0.223 31.895 31.700 -0.046 0.000 0.838 205 I N 2.458 122.997 120.570 -0.053 0.000 2.325 205 I HA 0.197 4.368 4.170 0.000 0.000 0.291 205 I C 0.395 176.461 176.117 -0.085 0.000 1.019 205 I CA -0.568 60.697 61.300 -0.059 0.000 1.302 205 I CB 1.140 39.101 38.000 -0.064 0.000 1.401 205 I HN 0.027 nan 8.210 nan 0.000 0.485 206 V N 6.277 126.148 119.914 -0.072 0.000 2.628 206 V HA 0.556 4.676 4.120 0.000 0.000 0.306 206 V C -0.317 175.733 176.094 -0.073 0.000 1.045 206 V CA -0.710 61.540 62.300 -0.084 0.000 0.905 206 V CB 2.186 33.970 31.823 -0.065 0.000 0.997 206 V HN 0.580 nan 8.190 nan 0.000 0.436 207 K N 2.421 122.768 120.400 -0.090 0.000 2.553 207 K HA 0.747 5.067 4.320 0.000 0.000 0.250 207 K C -0.957 175.624 176.600 -0.032 0.000 0.953 207 K CA -0.152 56.100 56.287 -0.058 0.000 0.800 207 K CB 2.076 34.530 32.500 -0.077 0.000 1.243 207 K HN 0.937 nan 8.250 nan 0.000 0.435 208 S N 1.769 117.486 115.700 0.028 0.000 2.625 208 S HA 0.849 5.320 4.470 0.000 0.000 0.271 208 S C -1.228 173.486 174.600 0.190 0.000 1.161 208 S CA -1.011 57.227 58.200 0.064 0.000 0.820 208 S CB 0.982 64.175 63.200 -0.011 0.000 1.137 208 S HN 0.589 nan 8.310 nan 0.000 0.470 209 F N -0.978 119.036 119.950 0.106 0.000 2.654 209 F HA 0.827 5.354 4.527 0.000 0.000 0.308 209 F C -1.761 174.132 175.800 0.155 0.000 1.108 209 F CA -1.017 57.046 58.000 0.105 0.000 0.957 209 F CB 0.994 40.051 39.000 0.095 0.000 1.309 209 F HN 0.504 nan 8.300 nan 0.000 0.446 210 N N 1.668 120.561 118.700 0.322 0.000 2.417 210 N HA 0.474 5.214 4.740 0.000 0.000 0.274 210 N C -1.155 174.579 175.510 0.372 0.000 0.987 210 N CA -0.991 52.181 53.050 0.204 0.000 0.912 210 N CB 1.592 40.146 38.487 0.111 0.000 1.177 210 N HN 0.764 nan 8.380 nan 0.000 0.490 211 R N 1.102 121.827 120.500 0.374 0.000 2.528 211 R HA 0.610 4.950 4.340 0.000 0.000 0.271 211 R C -0.456 175.940 176.300 0.160 0.000 1.056 211 R CA -0.395 55.909 56.100 0.341 0.000 1.117 211 R CB 0.860 31.342 30.300 0.303 0.000 1.085 211 R HN 0.588 nan 8.270 nan 0.000 0.530 212 N N -1.178 117.594 118.700 0.120 0.000 3.712 212 N HA 0.107 4.847 4.740 0.000 0.000 0.340 212 N C -2.023 173.523 175.510 0.061 0.000 1.161 212 N CA -0.668 52.424 53.050 0.070 0.000 0.639 212 N CB 0.989 39.513 38.487 0.062 0.000 3.552 212 N HN 0.810 nan 8.380 nan 0.000 0.452 213 E N 0.522 120.750 120.200 0.047 0.000 2.451 213 E HA 0.578 4.928 4.350 0.000 0.000 0.295 213 E C -1.546 175.073 176.600 0.031 0.000 0.966 213 E CA -0.581 55.843 56.400 0.040 0.000 0.808 213 E CB 1.415 31.135 29.700 0.033 0.000 1.242 213 E HN 0.692 nan 8.360 nan 0.000 0.412 214 C N 0.000 119.317 119.300 0.029 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.032 59.018 0.023 0.000 1.963 214 C CB 0.000 27.753 27.740 0.021 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568