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 3nfp_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcSASSSIS YMHWYQQKPG KAPKLLIYTT DATA SEQUENCE SNLASGVPAR FSGSGSGTEF TLTISSLQPD DFATYYcHQR STYPLTFGQG DATA SEQUENCE TKVEVKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 0.000 176.312 176.300 0.019 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 I N 2.535 123.110 120.570 0.009 0.000 2.347 2 I HA 0.128 4.297 4.170 -0.001 0.000 0.294 2 I C 0.315 176.437 176.117 0.008 0.000 1.090 2 I CA -0.401 60.899 61.300 0.000 0.000 1.314 2 I CB 0.260 38.245 38.000 -0.025 0.000 1.423 2 I HN 0.062 nan 8.210 nan 0.000 0.503 3 Q N 7.178 126.991 119.800 0.021 0.000 2.260 3 Q HA 0.606 4.945 4.340 -0.001 0.000 0.238 3 Q C -0.539 175.481 176.000 0.033 0.000 0.948 3 Q CA -0.136 55.687 55.803 0.034 0.000 0.895 3 Q CB 2.008 30.770 28.738 0.041 0.000 1.218 3 Q HN 0.574 nan 8.270 nan 0.000 0.470 4 M N 1.122 120.750 119.600 0.047 0.000 2.213 4 M HA 0.355 4.835 4.480 -0.001 0.000 0.286 4 M C -0.876 175.466 176.300 0.071 0.000 1.008 4 M CA -0.541 54.788 55.300 0.048 0.000 0.937 4 M CB 2.088 34.700 32.600 0.021 0.000 1.600 4 M HN 0.218 nan 8.290 nan 0.000 0.450 5 T N 3.217 117.816 114.554 0.075 0.000 2.758 5 T HA 0.433 4.783 4.350 -0.001 0.000 0.285 5 T C -0.353 174.408 174.700 0.102 0.000 0.981 5 T CA -0.713 61.438 62.100 0.084 0.000 0.965 5 T CB 1.055 69.966 68.868 0.072 0.000 0.927 5 T HN 0.672 nan 8.240 nan 0.000 0.448 6 Q N 1.320 121.189 119.800 0.115 0.000 2.306 6 Q HA 0.783 5.123 4.340 -0.001 0.000 0.265 6 Q C -0.935 175.138 176.000 0.123 0.000 1.022 6 Q CA -1.062 54.828 55.803 0.144 0.000 0.853 6 Q CB 1.695 30.546 28.738 0.188 0.000 1.327 6 Q HN 0.593 nan 8.270 nan 0.000 0.449 7 S N 0.800 116.576 115.700 0.126 0.000 2.547 7 S HA 0.705 5.174 4.470 -0.001 0.000 0.281 7 S C -2.707 171.947 174.600 0.089 0.000 1.118 7 S CA -1.179 57.078 58.200 0.095 0.000 0.947 7 S CB 1.817 65.063 63.200 0.077 0.000 1.053 7 S HN 0.623 nan 8.310 nan 0.000 0.482 8 P HA 0.468 nan 4.420 nan 0.000 0.282 8 P C 0.288 177.633 177.300 0.074 0.000 1.287 8 P CA -0.683 62.457 63.100 0.066 0.000 0.792 8 P CB 0.785 32.519 31.700 0.056 0.000 1.163 9 S N -1.703 114.036 115.700 0.065 0.000 2.470 9 S HA 0.074 4.544 4.470 -0.001 0.000 0.225 9 S C 0.446 175.086 174.600 0.066 0.000 1.006 9 S CA 0.724 58.962 58.200 0.064 0.000 0.934 9 S CB -0.210 63.023 63.200 0.056 0.000 0.778 9 S HN 0.595 nan 8.310 nan 0.000 0.517 10 T N 1.501 116.096 114.554 0.068 0.000 2.952 10 T HA 0.617 4.967 4.350 -0.001 0.000 0.305 10 T C -1.522 173.229 174.700 0.084 0.000 1.064 10 T CA -0.483 61.664 62.100 0.079 0.000 1.008 10 T CB 2.228 71.136 68.868 0.065 0.000 1.078 10 T HN 0.005 nan 8.240 nan 0.000 0.459 11 L N 3.221 124.509 121.223 0.107 0.000 2.491 11 L HA 0.609 4.949 4.340 -0.001 0.000 0.267 11 L C -0.428 176.527 176.870 0.142 0.000 0.971 11 L CA -0.276 54.628 54.840 0.107 0.000 0.857 11 L CB 1.777 43.889 42.059 0.090 0.000 1.226 11 L HN 0.801 nan 8.230 nan 0.000 0.408 12 S N 3.607 119.388 115.700 0.136 0.000 2.457 12 S HA 0.985 5.455 4.470 -0.001 0.000 0.289 12 S C -0.202 174.489 174.600 0.150 0.000 1.163 12 S CA -0.074 58.225 58.200 0.165 0.000 1.078 12 S CB 1.611 64.929 63.200 0.196 0.000 0.987 12 S HN 1.002 nan 8.310 nan 0.000 0.482 13 A N 2.642 125.572 122.820 0.184 0.000 2.602 13 A HA 0.875 5.195 4.320 -0.001 0.000 0.290 13 A C -0.479 177.239 177.584 0.223 0.000 1.114 13 A CA -0.898 51.242 52.037 0.171 0.000 0.683 13 A CB 1.247 20.333 19.000 0.143 0.000 1.281 13 A HN 0.762 nan 8.150 nan 0.000 0.416 14 S N -0.698 115.098 115.700 0.160 0.000 2.648 14 S HA 0.578 5.047 4.470 -0.001 0.000 0.305 14 S C -0.251 174.441 174.600 0.154 0.000 1.094 14 S CA -0.602 57.693 58.200 0.159 0.000 0.983 14 S CB 1.650 64.893 63.200 0.071 0.000 1.101 14 S HN 0.832 nan 8.310 nan 0.000 0.514 15 V N 2.208 122.222 119.914 0.168 0.000 2.509 15 V HA 0.374 4.493 4.120 -0.001 0.000 0.297 15 V C 1.413 177.521 176.094 0.023 0.000 1.014 15 V CA 1.790 64.140 62.300 0.084 0.000 1.127 15 V CB -0.253 31.625 31.823 0.091 0.000 0.925 15 V HN 1.312 nan 8.190 nan 0.000 0.480 16 G N 4.018 112.806 108.800 -0.019 0.000 2.316 16 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.203 16 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.203 16 G C -0.084 174.790 174.900 -0.044 0.000 0.999 16 G CA -0.142 44.939 45.100 -0.031 0.000 0.649 16 G HN 0.642 nan 8.290 nan 0.000 0.489 17 D N 0.578 120.955 120.400 -0.038 0.000 2.362 17 D HA 0.463 5.102 4.640 -0.001 0.000 0.242 17 D C 0.760 177.011 176.300 -0.082 0.000 1.132 17 D CA -0.096 53.878 54.000 -0.043 0.000 0.907 17 D CB 0.706 41.496 40.800 -0.017 0.000 1.195 17 D HN 0.391 nan 8.370 nan 0.000 0.429 18 R N 0.943 121.397 120.500 -0.078 0.000 2.349 18 R HA 0.476 4.816 4.340 -0.001 0.000 0.299 18 R C -1.223 175.014 176.300 -0.105 0.000 1.027 18 R CA -0.476 55.561 56.100 -0.104 0.000 0.958 18 R CB 0.590 30.838 30.300 -0.086 0.000 1.047 18 R HN 0.174 nan 8.270 nan 0.000 0.468 19 V N 2.417 122.242 119.914 -0.148 0.000 2.914 19 V HA 0.497 4.617 4.120 -0.001 0.000 0.314 19 V C -0.469 175.525 176.094 -0.166 0.000 1.084 19 V CA -0.617 61.595 62.300 -0.146 0.000 0.963 19 V CB 2.219 33.937 31.823 -0.176 0.000 1.025 19 V HN 0.913 nan 8.190 nan 0.000 0.432 20 T N 4.380 118.853 114.554 -0.135 0.000 3.071 20 T HA 0.611 4.961 4.350 -0.001 0.000 0.311 20 T C -1.262 173.377 174.700 -0.101 0.000 1.042 20 T CA -0.462 61.556 62.100 -0.136 0.000 1.028 20 T CB 0.726 69.538 68.868 -0.093 0.000 1.068 20 T HN 0.359 nan 8.240 nan 0.000 0.451 21 I N 3.195 123.684 120.570 -0.136 0.000 2.676 21 I HA 0.598 4.767 4.170 -0.001 0.000 0.309 21 I C 0.424 176.588 176.117 0.079 0.000 0.990 21 I CA -0.777 60.509 61.300 -0.023 0.000 1.168 21 I CB 1.708 39.698 38.000 -0.017 0.000 1.343 21 I HN 0.668 nan 8.210 nan 0.000 0.482 22 T N 2.952 117.627 114.554 0.202 0.000 2.991 22 T HA 0.300 4.650 4.350 -0.001 0.000 0.303 22 T C -1.103 173.781 174.700 0.307 0.000 1.015 22 T CA -0.317 61.935 62.100 0.252 0.000 1.007 22 T CB 1.544 70.497 68.868 0.140 0.000 1.034 22 T HN 0.776 nan 8.240 nan 0.000 0.446 23 c N 4.579 123.399 118.600 0.367 0.000 2.369 23 c HA 0.875 5.444 4.570 -0.001 0.000 0.322 23 c C -0.074 174.147 174.090 0.218 0.000 1.258 23 c CA -0.424 56.053 56.329 0.247 0.000 1.487 23 c CB -0.493 42.089 42.510 0.119 0.000 2.165 23 c HN 0.947 nan 8.230 nan 0.000 0.483 24 S N 4.859 120.649 115.700 0.150 0.000 2.502 24 S HA 0.848 5.318 4.470 -0.001 0.000 0.304 24 S C -0.520 174.140 174.600 0.100 0.000 1.097 24 S CA -0.398 57.883 58.200 0.133 0.000 1.045 24 S CB 1.605 64.864 63.200 0.099 0.000 1.019 24 S HN 1.515 nan 8.310 nan 0.000 0.481 25 A N 2.012 124.896 122.820 0.107 0.000 2.312 25 A HA 0.699 5.019 4.320 -0.001 0.000 0.328 25 A C 1.037 178.652 177.584 0.052 0.000 1.158 25 A CA -0.394 51.684 52.037 0.068 0.000 0.821 25 A CB 0.880 19.921 19.000 0.068 0.000 1.170 25 A HN 1.529 nan 8.150 nan 0.000 0.490 26 S N 0.407 116.128 115.700 0.035 0.000 2.555 26 S HA 0.182 4.652 4.470 -0.001 0.000 0.230 26 S C 0.595 175.209 174.600 0.023 0.000 0.978 26 S CA 0.657 58.874 58.200 0.028 0.000 0.934 26 S CB -0.805 62.410 63.200 0.025 0.000 0.766 26 S HN 1.824 nan 8.310 nan 0.000 0.533 27 S N -0.563 115.151 115.700 0.023 0.000 2.587 27 S HA 0.560 5.030 4.470 -0.001 0.000 0.269 27 S C -0.659 173.956 174.600 0.025 0.000 1.154 27 S CA -0.720 57.490 58.200 0.018 0.000 0.824 27 S CB 1.010 64.215 63.200 0.007 0.000 1.118 27 S HN 0.138 nan 8.310 nan 0.000 0.462 28 S N -0.000 115.711 115.700 0.018 0.000 2.560 28 S HA 0.575 5.044 4.470 -0.001 0.000 0.284 28 S C -0.457 174.156 174.600 0.022 0.000 1.327 28 S CA -0.234 57.982 58.200 0.026 0.000 1.055 28 S CB -0.821 62.382 63.200 0.005 0.000 0.868 28 S HN 0.531 nan 8.310 nan 0.000 0.506 29 I N 2.620 123.226 120.570 0.060 0.000 2.913 29 I HA 0.229 4.398 4.170 -0.001 0.000 0.302 29 I C 0.783 176.933 176.117 0.055 0.000 1.246 29 I CA -0.477 60.837 61.300 0.023 0.000 1.010 29 I CB 2.468 40.456 38.000 -0.020 0.000 1.259 29 I HN 0.753 nan 8.210 nan 0.000 0.434 30 S N 2.657 118.298 115.700 -0.099 0.000 2.441 30 S HA 0.237 4.707 4.470 -0.001 0.000 0.224 30 S C 0.099 174.448 174.600 -0.419 0.000 1.043 30 S CA 0.372 58.393 58.200 -0.297 0.000 0.948 30 S CB 0.054 62.932 63.200 -0.536 0.000 0.810 30 S HN 0.526 nan 8.310 nan 0.000 0.504 31 Y N 0.070 120.328 120.300 -0.069 0.000 2.545 31 Y HA 0.756 5.305 4.550 -0.001 0.000 0.348 31 Y C -0.435 175.118 175.900 -0.578 0.000 1.002 31 Y CA -1.374 56.593 58.100 -0.221 0.000 1.039 31 Y CB 1.824 40.179 38.460 -0.174 0.000 1.271 31 Y HN 0.103 nan 8.280 nan 0.000 0.467 32 M N 1.145 120.415 119.600 -0.549 0.000 2.591 32 M HA 0.530 5.010 4.480 -0.001 0.000 0.306 32 M C -1.818 174.080 176.300 -0.670 0.000 1.190 32 M CA -0.426 54.446 55.300 -0.713 0.000 0.889 32 M CB 1.619 33.668 32.600 -0.918 0.000 1.728 32 M HN 0.719 nan 8.290 nan 0.000 0.458 33 H N 0.451 119.372 119.070 -0.248 0.000 2.834 33 H HA 0.749 5.304 4.556 -0.001 0.000 0.369 33 H C -1.857 173.347 175.328 -0.206 0.000 1.174 33 H CA -0.282 55.733 56.048 -0.055 0.000 1.165 33 H CB 1.417 31.223 29.762 0.073 0.000 1.820 33 H HN 0.691 nan 8.280 nan 0.000 0.558 34 W N 0.616 122.024 121.300 0.180 0.000 3.022 34 W HA 0.519 5.178 4.660 -0.001 0.000 0.335 34 W C -1.442 175.102 176.519 0.041 0.000 1.133 34 W CA -0.586 56.883 57.345 0.207 0.000 1.219 34 W CB 1.198 30.768 29.460 0.184 0.000 1.409 34 W HN 0.417 nan 8.180 nan 0.000 0.507 35 Y N 0.961 121.576 120.300 0.525 0.000 2.570 35 Y HA 0.460 5.010 4.550 -0.001 0.000 0.345 35 Y C -0.186 175.890 175.900 0.293 0.000 1.014 35 Y CA -1.269 57.039 58.100 0.347 0.000 1.063 35 Y CB 2.521 41.142 38.460 0.269 0.000 1.272 35 Y HN 0.299 nan 8.280 nan 0.000 0.477 36 Q N 2.410 122.360 119.800 0.250 0.000 2.330 36 Q HA 0.386 4.726 4.340 -0.001 0.000 0.269 36 Q C -1.674 174.317 176.000 -0.014 0.000 1.022 36 Q CA -0.820 54.924 55.803 -0.097 0.000 0.796 36 Q CB 1.924 30.571 28.738 -0.151 0.000 1.271 36 Q HN 0.778 nan 8.270 nan 0.000 0.450 37 Q N 3.554 123.317 119.800 -0.062 0.000 2.292 37 Q HA 0.373 4.712 4.340 -0.001 0.000 0.270 37 Q C -1.475 174.520 176.000 -0.009 0.000 1.024 37 Q CA -0.540 55.275 55.803 0.020 0.000 0.768 37 Q CB 1.526 30.337 28.738 0.123 0.000 1.250 37 Q HN 0.483 nan 8.270 nan 0.000 0.447 38 K N 3.853 124.254 120.400 0.002 0.000 2.110 38 K HA 0.471 4.790 4.320 -0.001 0.000 0.263 38 K C -2.469 174.146 176.600 0.024 0.000 0.975 38 K CA -1.930 54.368 56.287 0.019 0.000 0.895 38 K CB 0.993 33.507 32.500 0.023 0.000 1.060 38 K HN 0.412 nan 8.250 nan 0.000 0.448 39 P HA -0.059 nan 4.420 nan 0.000 0.265 39 P C 0.615 177.924 177.300 0.015 0.000 1.193 39 P CA 0.799 63.915 63.100 0.027 0.000 0.765 39 P CB 0.471 32.189 31.700 0.030 0.000 0.823 40 G N 1.584 110.389 108.800 0.008 0.000 2.225 40 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.254 40 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.254 40 G C -0.005 174.891 174.900 -0.007 0.000 0.988 40 G CA 0.577 45.677 45.100 -0.000 0.000 0.625 40 G HN 0.711 nan 8.290 nan 0.000 0.527 41 K N -0.409 119.987 120.400 -0.006 0.000 2.378 41 K HA 0.892 5.212 4.320 -0.001 0.000 0.244 41 K C 0.055 176.641 176.600 -0.023 0.000 1.039 41 K CA -0.488 55.792 56.287 -0.012 0.000 0.863 41 K CB 1.730 34.228 32.500 -0.003 0.000 1.326 41 K HN 0.889 nan 8.250 nan 0.000 0.460 42 A N 1.496 124.298 122.820 -0.029 0.000 2.322 42 A HA 0.408 4.728 4.320 -0.001 0.000 0.269 42 A C -2.154 175.412 177.584 -0.030 0.000 1.094 42 A CA -1.509 50.497 52.037 -0.052 0.000 0.807 42 A CB -0.528 18.439 19.000 -0.055 0.000 1.047 42 A HN 0.606 nan 8.150 nan 0.000 0.487 43 P HA 0.143 nan 4.420 nan 0.000 0.263 43 P C -0.699 176.694 177.300 0.154 0.000 1.195 43 P CA 0.214 63.327 63.100 0.022 0.000 0.762 43 P CB 0.368 31.968 31.700 -0.166 0.000 0.799 44 K N 2.860 123.375 120.400 0.193 0.000 2.123 44 K HA 0.520 4.840 4.320 -0.001 0.000 0.248 44 K C -0.618 176.097 176.600 0.192 0.000 0.969 44 K CA -1.193 55.199 56.287 0.175 0.000 0.882 44 K CB 0.794 33.333 32.500 0.065 0.000 1.080 44 K HN 0.130 nan 8.250 nan 0.000 0.441 45 L N 3.267 124.515 121.223 0.042 0.000 2.331 45 L HA 0.174 4.514 4.340 -0.001 0.000 0.278 45 L C 0.152 176.959 176.870 -0.105 0.000 1.106 45 L CA 0.067 54.794 54.840 -0.189 0.000 0.824 45 L CB 0.610 42.584 42.059 -0.143 0.000 1.142 45 L HN 0.903 nan 8.230 nan 0.000 0.443 46 L N 4.465 125.621 121.223 -0.111 0.000 2.471 46 L HA 0.339 4.678 4.340 -0.001 0.000 0.186 46 L C -0.030 176.822 176.870 -0.030 0.000 1.191 46 L CA 0.008 54.791 54.840 -0.095 0.000 0.835 46 L CB 0.350 42.371 42.059 -0.062 0.000 1.092 46 L HN 0.663 nan 8.230 nan 0.000 0.495 47 I N -2.069 118.539 120.570 0.062 0.000 2.608 47 I HA 0.408 4.578 4.170 -0.001 0.000 0.295 47 I C -0.882 175.351 176.117 0.193 0.000 1.049 47 I CA -0.633 60.709 61.300 0.071 0.000 1.063 47 I CB 1.786 39.803 38.000 0.028 0.000 1.248 47 I HN 0.137 nan 8.210 nan 0.000 0.424 48 Y N 1.476 121.839 120.300 0.105 0.000 2.570 48 Y HA 0.742 5.291 4.550 -0.001 0.000 0.345 48 Y C 0.406 176.336 175.900 0.051 0.000 1.014 48 Y CA -0.978 57.230 58.100 0.180 0.000 1.063 48 Y CB 1.310 39.870 38.460 0.166 0.000 1.272 48 Y HN 0.821 nan 8.280 nan 0.000 0.477 49 T N 2.137 116.727 114.554 0.059 0.000 3.970 49 T HA -0.249 4.101 4.350 -0.001 0.000 0.361 49 T C 0.657 175.302 174.700 -0.092 0.000 0.758 49 T CA 1.484 63.482 62.100 -0.171 0.000 1.940 49 T CB -2.346 66.447 68.868 -0.126 0.000 1.821 49 T HN 1.272 nan 8.240 nan 0.000 0.818 50 T N -1.981 112.548 114.554 -0.042 0.000 12.066 50 T HA -0.297 4.053 4.350 -0.001 0.000 0.400 50 T C 1.176 175.943 174.700 0.110 0.000 1.585 50 T CA 2.149 64.332 62.100 0.137 0.000 2.577 50 T CB -1.838 67.186 68.868 0.261 0.000 2.675 50 T HN 1.569 nan 8.240 nan 0.000 0.761 51 S N -0.377 115.316 115.700 -0.012 0.000 2.800 51 S HA 0.350 4.820 4.470 -0.001 0.000 0.266 51 S C -0.381 174.129 174.600 -0.151 0.000 1.029 51 S CA -0.387 57.785 58.200 -0.047 0.000 1.302 51 S CB 0.359 63.553 63.200 -0.011 0.000 1.212 51 S HN 0.426 nan 8.310 nan 0.000 0.683 52 N N 2.385 120.882 118.700 -0.339 0.000 2.472 52 N HA 0.480 5.220 4.740 -0.001 0.000 0.277 52 N C -0.783 174.463 175.510 -0.441 0.000 1.081 52 N CA -0.300 52.437 53.050 -0.522 0.000 0.973 52 N CB 0.889 38.713 38.487 -1.104 0.000 1.105 52 N HN 0.381 nan 8.380 nan 0.000 0.470 53 L N 1.784 122.884 121.223 -0.205 0.000 2.361 53 L HA 0.354 4.694 4.340 -0.001 0.000 0.278 53 L C 1.062 177.956 176.870 0.040 0.000 1.113 53 L CA -0.647 54.154 54.840 -0.066 0.000 0.849 53 L CB 0.313 42.366 42.059 -0.010 0.000 1.155 53 L HN 0.524 nan 8.230 nan 0.000 0.452 54 A N 3.346 126.240 122.820 0.123 0.000 2.409 54 A HA 0.287 4.607 4.320 -0.001 0.000 0.246 54 A C 0.514 178.153 177.584 0.092 0.000 1.099 54 A CA -0.278 51.880 52.037 0.201 0.000 0.789 54 A CB 0.197 19.279 19.000 0.137 0.000 1.053 54 A HN 0.700 nan 8.150 nan 0.000 0.503 55 S N -0.503 115.242 115.700 0.075 0.000 2.564 55 S HA 0.453 4.923 4.470 -0.001 0.000 0.278 55 S C 1.323 175.935 174.600 0.022 0.000 1.333 55 S CA 0.655 58.881 58.200 0.044 0.000 1.048 55 S CB 0.793 64.014 63.200 0.034 0.000 0.900 55 S HN 2.161 nan 8.310 nan 0.000 0.505 56 G N 1.386 110.198 108.800 0.019 0.000 2.179 56 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 56 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 56 G C 0.080 174.982 174.900 0.004 0.000 0.977 56 G CA 0.034 45.141 45.100 0.012 0.000 0.641 56 G HN 0.706 nan 8.290 nan 0.000 0.533 57 V N 2.289 122.198 119.914 -0.007 0.000 2.498 57 V HA 0.467 4.587 4.120 -0.001 0.000 0.279 57 V C -1.076 175.049 176.094 0.051 0.000 1.048 57 V CA -1.265 61.016 62.300 -0.032 0.000 0.967 57 V CB 1.181 32.938 31.823 -0.109 0.000 0.988 57 V HN 0.207 nan 8.190 nan 0.000 0.473 58 P HA 0.260 nan 4.420 nan 0.000 0.274 58 P C 0.631 178.042 177.300 0.184 0.000 1.231 58 P CA -0.350 62.841 63.100 0.152 0.000 0.790 58 P CB 0.804 32.608 31.700 0.173 0.000 0.951 59 A N 3.077 125.954 122.820 0.094 0.000 2.076 59 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 59 A C 1.917 179.524 177.584 0.037 0.000 1.160 59 A CA 1.513 53.585 52.037 0.059 0.000 0.653 59 A CB -0.917 18.096 19.000 0.023 0.000 0.801 59 A HN 0.702 nan 8.150 nan 0.000 0.455 60 R N -1.791 118.713 120.500 0.006 0.000 2.241 60 R HA 0.007 4.347 4.340 -0.001 0.000 0.224 60 R C -0.265 175.891 176.300 -0.240 0.000 1.101 60 R CA 0.473 56.488 56.100 -0.141 0.000 0.995 60 R CB -0.543 29.616 30.300 -0.235 0.000 0.870 60 R HN 0.373 nan 8.270 nan 0.000 0.463 61 F N 0.671 120.578 119.950 -0.071 0.000 2.371 61 F HA 0.429 4.955 4.527 -0.001 0.000 0.329 61 F C 0.663 176.403 175.800 -0.100 0.000 1.107 61 F CA 0.011 57.954 58.000 -0.095 0.000 1.137 61 F CB 1.710 40.667 39.000 -0.071 0.000 1.214 61 F HN -0.014 nan 8.300 nan 0.000 0.536 62 S N 0.008 115.741 115.700 0.056 0.000 2.645 62 S HA 0.724 5.194 4.470 -0.001 0.000 0.268 62 S C -0.971 173.578 174.600 -0.084 0.000 1.110 62 S CA -0.264 57.925 58.200 -0.018 0.000 0.823 62 S CB 1.192 64.370 63.200 -0.038 0.000 1.091 62 S HN 1.114 nan 8.310 nan 0.000 0.466 63 G N 0.598 109.359 108.800 -0.064 0.000 2.695 63 G HA2 0.771 4.731 3.960 -0.001 0.000 0.290 63 G HA3 0.771 4.731 3.960 -0.001 0.000 0.290 63 G C -1.344 173.576 174.900 0.033 0.000 1.410 63 G CA -0.327 44.738 45.100 -0.059 0.000 0.844 63 G HN 0.945 nan 8.290 nan 0.000 0.478 64 S N -2.219 113.542 115.700 0.100 0.000 2.636 64 S HA 0.957 5.426 4.470 -0.001 0.000 0.268 64 S C -0.144 174.558 174.600 0.170 0.000 1.159 64 S CA 0.203 58.471 58.200 0.114 0.000 0.815 64 S CB 1.701 64.919 63.200 0.029 0.000 1.130 64 S HN 2.392 nan 8.310 nan 0.000 0.471 65 G N 0.641 109.452 108.800 0.019 0.000 2.351 65 G HA2 0.465 4.425 3.960 -0.001 0.000 0.353 65 G HA3 0.465 4.425 3.960 -0.001 0.000 0.353 65 G C -1.098 173.453 174.900 -0.582 0.000 1.358 65 G CA 0.132 45.029 45.100 -0.339 0.000 0.995 65 G HN 1.782 nan 8.290 nan 0.000 0.611 66 S N -1.482 113.611 115.700 -1.011 0.000 2.595 66 S HA 0.904 5.373 4.470 -0.001 0.000 0.270 66 S C 1.034 175.295 174.600 -0.565 0.000 1.145 66 S CA 0.730 58.539 58.200 -0.652 0.000 0.825 66 S CB 1.225 64.274 63.200 -0.251 0.000 1.107 66 S HN 3.039 nan 8.310 nan 0.000 0.461 67 G N 1.730 110.416 108.800 -0.190 0.000 3.181 67 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.322 67 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.322 67 G C 0.910 175.839 174.900 0.049 0.000 1.246 67 G CA 1.700 46.761 45.100 -0.064 0.000 0.989 67 G HN 2.302 nan 8.290 nan 0.000 0.607 68 T N -1.847 112.699 114.554 -0.013 0.000 3.003 68 T HA 0.519 4.869 4.350 -0.001 0.000 0.261 68 T C 0.237 174.995 174.700 0.097 0.000 1.003 68 T CA 0.976 63.130 62.100 0.090 0.000 0.917 68 T CB 0.879 69.774 68.868 0.046 0.000 1.084 68 T HN 0.512 nan 8.240 nan 0.000 0.522 69 E N 1.021 121.149 120.200 -0.120 0.000 2.191 69 E HA 0.617 4.966 4.350 -0.001 0.000 0.263 69 E C -1.578 174.809 176.600 -0.355 0.000 0.881 69 E CA -0.512 55.831 56.400 -0.095 0.000 0.757 69 E CB 1.846 31.490 29.700 -0.093 0.000 1.147 69 E HN 0.318 nan 8.360 nan 0.000 0.414 70 F N 0.093 120.110 119.950 0.112 0.000 2.613 70 F HA 0.524 5.051 4.527 -0.001 0.000 0.314 70 F C 0.423 176.392 175.800 0.280 0.000 1.075 70 F CA -0.749 57.363 58.000 0.186 0.000 0.945 70 F CB 2.424 41.552 39.000 0.213 0.000 1.310 70 F HN 0.127 nan 8.300 nan 0.000 0.467 71 T N 2.728 117.556 114.554 0.457 0.000 2.916 71 T HA 0.569 4.918 4.350 -0.001 0.000 0.305 71 T C -2.216 172.433 174.700 -0.085 0.000 1.119 71 T CA -0.597 61.634 62.100 0.217 0.000 1.008 71 T CB 1.298 70.205 68.868 0.066 0.000 1.129 71 T HN 0.588 nan 8.240 nan 0.000 0.480 72 L N 3.488 124.404 121.223 -0.511 0.000 2.334 72 L HA 0.816 5.155 4.340 -0.001 0.000 0.276 72 L C -1.014 175.584 176.870 -0.454 0.000 1.014 72 L CA -0.291 54.032 54.840 -0.861 0.000 0.815 72 L CB 1.861 42.901 42.059 -1.698 0.000 1.268 72 L HN 0.841 nan 8.230 nan 0.000 0.428 73 T N 5.546 119.890 114.554 -0.349 0.000 2.928 73 T HA 0.570 4.920 4.350 -0.001 0.000 0.296 73 T C -0.370 174.151 174.700 -0.298 0.000 1.000 73 T CA -0.395 61.549 62.100 -0.260 0.000 0.989 73 T CB 1.617 70.377 68.868 -0.181 0.000 1.005 73 T HN 0.360 nan 8.240 nan 0.000 0.442 74 I N 2.599 122.953 120.570 -0.359 0.000 2.441 74 I HA 0.363 4.532 4.170 -0.001 0.000 0.295 74 I C 1.543 177.466 176.117 -0.324 0.000 0.994 74 I CA -0.822 60.184 61.300 -0.490 0.000 1.144 74 I CB 1.537 39.194 38.000 -0.573 0.000 1.314 74 I HN 0.779 nan 8.210 nan 0.000 0.445 75 S N 3.404 118.924 115.700 -0.299 0.000 2.371 75 S HA 0.009 4.478 4.470 -0.001 0.000 0.221 75 S C 0.894 175.390 174.600 -0.173 0.000 1.036 75 S CA 0.313 58.396 58.200 -0.194 0.000 0.965 75 S CB 0.116 63.225 63.200 -0.152 0.000 0.845 75 S HN 0.659 nan 8.310 nan 0.000 0.475 76 S N 0.846 116.427 115.700 -0.200 0.000 2.673 76 S HA 0.494 4.964 4.470 -0.001 0.000 0.256 76 S C -0.907 173.578 174.600 -0.192 0.000 1.141 76 S CA -0.800 57.305 58.200 -0.158 0.000 1.109 76 S CB 0.418 63.552 63.200 -0.110 0.000 1.101 76 S HN 0.457 nan 8.310 nan 0.000 0.471 77 L N 4.630 125.732 121.223 -0.202 0.000 2.559 77 L HA 0.290 4.630 4.340 -0.001 0.000 0.282 77 L C -0.016 176.727 176.870 -0.212 0.000 1.232 77 L CA 1.456 56.143 54.840 -0.255 0.000 0.885 77 L CB 0.370 42.285 42.059 -0.240 0.000 1.131 77 L HN 0.632 nan 8.230 nan 0.000 0.498 78 Q N 5.831 125.477 119.800 -0.257 0.000 2.433 78 Q HA 0.413 4.753 4.340 -0.001 0.000 0.279 78 Q C -1.879 174.004 176.000 -0.196 0.000 1.105 78 Q CA -1.727 53.984 55.803 -0.154 0.000 0.815 78 Q CB 1.337 30.025 28.738 -0.083 0.000 1.403 78 Q HN 0.376 nan 8.270 nan 0.000 0.435 79 P HA -0.205 nan 4.420 nan 0.000 0.216 79 P C 0.629 178.005 177.300 0.126 0.000 1.150 79 P CA 1.503 64.700 63.100 0.161 0.000 0.843 79 P CB 0.368 32.161 31.700 0.155 0.000 0.787 80 D N -0.775 119.655 120.400 0.050 0.000 2.371 80 D HA -0.101 4.539 4.640 -0.001 0.000 0.221 80 D C 0.917 177.257 176.300 0.067 0.000 0.986 80 D CA 0.634 54.679 54.000 0.076 0.000 0.899 80 D CB -0.462 40.381 40.800 0.071 0.000 0.902 80 D HN 0.021 nan 8.370 nan 0.000 0.530 81 D N -0.886 119.475 120.400 -0.066 0.000 2.350 81 D HA -0.021 4.619 4.640 -0.001 0.000 0.213 81 D C -0.035 176.274 176.300 0.015 0.000 1.031 81 D CA -0.016 53.982 54.000 -0.004 0.000 0.861 81 D CB -0.161 40.578 40.800 -0.102 0.000 0.926 81 D HN 0.204 nan 8.370 nan 0.000 0.520 82 F N 1.430 121.480 119.950 0.168 0.000 2.502 82 F HA 0.422 4.948 4.527 -0.001 0.000 0.371 82 F C 1.024 176.905 175.800 0.136 0.000 1.083 82 F CA -0.251 57.842 58.000 0.156 0.000 1.174 82 F CB 0.393 39.448 39.000 0.092 0.000 1.096 82 F HN -0.124 nan 8.300 nan 0.000 0.545 83 A N 1.773 124.787 122.820 0.324 0.000 2.775 83 A HA 0.714 5.034 4.320 -0.001 0.000 0.305 83 A C -0.883 176.753 177.584 0.087 0.000 1.082 83 A CA -0.845 51.263 52.037 0.118 0.000 0.591 83 A CB 0.387 19.349 19.000 -0.064 0.000 1.472 83 A HN 0.379 nan 8.150 nan 0.000 0.636 84 T N 0.215 114.705 114.554 -0.107 0.000 2.918 84 T HA 0.723 5.072 4.350 -0.001 0.000 0.286 84 T C -1.548 172.948 174.700 -0.340 0.000 1.026 84 T CA 0.134 62.179 62.100 -0.093 0.000 1.031 84 T CB 0.793 69.623 68.868 -0.064 0.000 1.046 84 T HN 0.423 nan 8.240 nan 0.000 0.479 85 Y N 0.308 120.556 120.300 -0.087 0.000 2.524 85 Y HA 0.615 5.165 4.550 -0.001 0.000 0.347 85 Y C -0.997 174.868 175.900 -0.058 0.000 1.005 85 Y CA -1.141 57.020 58.100 0.102 0.000 1.025 85 Y CB 1.718 40.319 38.460 0.235 0.000 1.275 85 Y HN 0.596 nan 8.280 nan 0.000 0.460 86 Y N 0.719 121.332 120.300 0.522 0.000 2.492 86 Y HA 0.563 5.112 4.550 -0.001 0.000 0.346 86 Y C -0.071 175.986 175.900 0.261 0.000 0.997 86 Y CA -1.420 56.901 58.100 0.368 0.000 1.025 86 Y CB 1.552 40.188 38.460 0.294 0.000 1.263 86 Y HN 0.817 nan 8.280 nan 0.000 0.454 87 c N 0.982 119.623 118.600 0.068 0.000 2.335 87 c HA 0.758 5.328 4.570 -0.001 0.000 0.363 87 c C -0.451 173.616 174.090 -0.039 0.000 1.198 87 c CA -0.377 55.687 56.329 -0.442 0.000 2.279 87 c CB 1.031 42.986 42.510 -0.925 0.000 2.334 87 c HN 1.026 nan 8.230 nan 0.000 0.559 88 H N 1.107 120.009 119.070 -0.280 0.000 3.038 88 H HA 0.511 5.067 4.556 -0.001 0.000 0.362 88 H C -1.594 173.599 175.328 -0.225 0.000 1.167 88 H CA -0.122 55.752 56.048 -0.290 0.000 1.197 88 H CB 2.096 31.744 29.762 -0.190 0.000 1.840 88 H HN 0.945 nan 8.280 nan 0.000 0.540 89 Q N 3.640 122.992 119.800 -0.747 0.000 2.375 89 Q HA 0.461 4.800 4.340 -0.001 0.000 0.271 89 Q C -1.191 174.439 176.000 -0.618 0.000 1.074 89 Q CA -0.950 54.522 55.803 -0.551 0.000 0.808 89 Q CB 2.138 30.674 28.738 -0.337 0.000 1.327 89 Q HN 0.630 nan 8.270 nan 0.000 0.441 90 R N 2.086 122.368 120.500 -0.363 0.000 2.782 90 R HA 0.374 4.714 4.340 -0.001 0.000 0.293 90 R C -0.376 175.811 176.300 -0.189 0.000 1.333 90 R CA -0.170 55.763 56.100 -0.279 0.000 1.479 90 R CB 0.699 30.865 30.300 -0.223 0.000 1.306 90 R HN 0.711 nan 8.270 nan 0.000 0.654 91 S N 0.227 115.815 115.700 -0.187 0.000 2.371 91 S HA 0.015 4.484 4.470 -0.001 0.000 0.219 91 S C 1.146 175.636 174.600 -0.183 0.000 1.040 91 S CA 1.088 59.203 58.200 -0.143 0.000 0.958 91 S CB 0.401 63.534 63.200 -0.111 0.000 0.860 91 S HN 0.641 nan 8.310 nan 0.000 0.487 92 T N -1.356 113.072 114.554 -0.211 0.000 2.654 92 T HA 0.638 4.988 4.350 -0.001 0.000 0.289 92 T C -1.540 172.982 174.700 -0.297 0.000 1.062 92 T CA -0.778 61.174 62.100 -0.247 0.000 1.041 92 T CB 0.617 69.426 68.868 -0.098 0.000 1.417 92 T HN 0.015 nan 8.240 nan 0.000 0.510 93 Y N 1.852 122.143 120.300 -0.015 0.000 2.334 93 Y HA 0.617 5.166 4.550 -0.001 0.000 0.328 93 Y C -1.700 174.197 175.900 -0.005 0.000 1.130 93 Y CA -1.943 56.151 58.100 -0.009 0.000 1.163 93 Y CB 0.526 38.985 38.460 -0.002 0.000 1.207 93 Y HN 0.548 nan 8.280 nan 0.000 0.471 94 P HA 0.326 nan 4.420 nan 0.000 0.278 94 P C -0.920 176.466 177.300 0.144 0.000 1.258 94 P CA -0.580 62.655 63.100 0.224 0.000 0.811 94 P CB 1.211 32.989 31.700 0.129 0.000 1.063 95 L N 0.942 122.266 121.223 0.170 0.000 2.439 95 L HA 0.340 4.680 4.340 -0.001 0.000 0.269 95 L C 1.029 177.928 176.870 0.049 0.000 1.179 95 L CA 0.178 55.052 54.840 0.057 0.000 0.828 95 L CB 0.254 42.389 42.059 0.127 0.000 1.106 95 L HN 0.598 nan 8.230 nan 0.000 0.467 96 T N -1.443 113.071 114.554 -0.067 0.000 2.903 96 T HA 0.699 5.049 4.350 -0.001 0.000 0.299 96 T C -0.709 173.908 174.700 -0.138 0.000 1.093 96 T CA -0.720 61.382 62.100 0.004 0.000 1.002 96 T CB 1.728 70.606 68.868 0.016 0.000 1.127 96 T HN 0.183 nan 8.240 nan 0.000 0.488 97 F N -0.235 119.771 119.950 0.094 0.000 2.661 97 F HA 0.803 5.330 4.527 -0.001 0.000 0.347 97 F C 1.136 176.993 175.800 0.096 0.000 1.086 97 F CA -0.695 57.361 58.000 0.093 0.000 1.016 97 F CB 1.428 40.419 39.000 -0.015 0.000 1.368 97 F HN 1.010 nan 8.300 nan 0.000 0.505 98 G N -0.612 108.411 108.800 0.371 0.000 2.522 98 G HA2 0.415 4.375 3.960 -0.001 0.000 0.304 98 G HA3 0.415 4.375 3.960 -0.001 0.000 0.304 98 G C 0.020 175.120 174.900 0.333 0.000 1.210 98 G CA -0.536 44.731 45.100 0.279 0.000 0.960 98 G HN 0.722 nan 8.290 nan 0.000 0.497 99 Q N -0.607 119.326 119.800 0.223 0.000 2.167 99 Q HA 0.343 4.683 4.340 -0.001 0.000 0.202 99 Q C 1.121 177.229 176.000 0.179 0.000 0.970 99 Q CA 0.670 56.587 55.803 0.192 0.000 0.855 99 Q CB -0.113 28.700 28.738 0.125 0.000 0.911 99 Q HN 1.447 nan 8.270 nan 0.000 0.438 100 G N -0.743 108.100 108.800 0.071 0.000 2.650 100 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.686 100 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.686 100 G C -0.815 174.017 174.900 -0.113 0.000 1.205 100 G CA -0.450 44.470 45.100 -0.300 0.000 0.781 100 G HN 0.104 nan 8.290 nan 0.000 0.648 101 T N 1.615 116.101 114.554 -0.113 0.000 2.985 101 T HA 0.477 4.827 4.350 -0.001 0.000 0.315 101 T C 0.116 174.881 174.700 0.108 0.000 1.001 101 T CA -0.598 61.535 62.100 0.055 0.000 1.016 101 T CB 1.437 70.388 68.868 0.139 0.000 0.993 101 T HN 0.732 nan 8.240 nan 0.000 0.454 102 K N 2.577 123.035 120.400 0.096 0.000 2.218 102 K HA 0.585 4.905 4.320 -0.001 0.000 0.276 102 K C -0.884 175.830 176.600 0.191 0.000 1.022 102 K CA -0.493 55.878 56.287 0.139 0.000 0.946 102 K CB 0.687 33.252 32.500 0.108 0.000 1.000 102 K HN 0.306 nan 8.250 nan 0.000 0.468 103 V N 5.188 125.257 119.914 0.260 0.000 2.349 103 V HA 0.156 4.275 4.120 -0.001 0.000 0.284 103 V C -0.549 175.755 176.094 0.350 0.000 1.014 103 V CA -0.726 61.751 62.300 0.296 0.000 0.826 103 V CB 0.993 33.013 31.823 0.328 0.000 1.009 103 V HN 0.934 nan 8.190 nan 0.000 0.431 104 E N 4.187 124.537 120.200 0.250 0.000 2.254 104 E HA 0.687 5.036 4.350 -0.001 0.000 0.261 104 E C -0.621 175.993 176.600 0.023 0.000 1.051 104 E CA -0.786 55.694 56.400 0.132 0.000 0.902 104 E CB 2.177 31.975 29.700 0.163 0.000 1.168 104 E HN 0.348 nan 8.360 nan 0.000 0.423 105 V N 1.074 120.803 119.914 -0.308 0.000 2.427 105 V HA 0.344 4.463 4.120 -0.001 0.000 0.286 105 V C -0.789 175.194 176.094 -0.185 0.000 1.034 105 V CA -0.675 61.376 62.300 -0.415 0.000 0.893 105 V CB 0.833 32.119 31.823 -0.895 0.000 0.982 105 V HN 0.791 nan 8.190 nan 0.000 0.452 106 K N 7.183 127.531 120.400 -0.087 0.000 2.156 106 K HA 0.710 5.029 4.320 -0.001 0.000 0.271 106 K C -0.275 176.156 176.600 -0.281 0.000 0.995 106 K CA -0.871 55.349 56.287 -0.111 0.000 0.890 106 K CB 1.519 34.091 32.500 0.120 0.000 1.073 106 K HN 0.901 nan 8.250 nan 0.000 0.454 107 R N -0.082 120.062 120.500 -0.594 0.000 3.018 107 R HA 0.384 4.724 4.340 -0.001 0.000 0.243 107 R C -0.721 175.467 176.300 -0.186 0.000 1.315 107 R CA -0.874 54.986 56.100 -0.400 0.000 1.039 107 R CB 0.523 30.533 30.300 -0.483 0.000 1.315 107 R HN 0.747 nan 8.270 nan 0.000 0.492 108 T N -0.788 113.726 114.554 -0.066 0.000 2.856 108 T HA 0.187 4.536 4.350 -0.001 0.000 0.306 108 T C 0.644 175.440 174.700 0.161 0.000 1.062 108 T CA -0.778 61.353 62.100 0.052 0.000 1.083 108 T CB 0.725 69.615 68.868 0.036 0.000 0.984 108 T HN 0.299 nan 8.240 nan 0.000 0.542 109 V N 1.701 121.734 119.914 0.199 0.000 2.529 109 V HA 0.461 4.581 4.120 -0.001 0.000 0.292 109 V C 0.682 176.913 176.094 0.229 0.000 1.028 109 V CA -0.120 62.337 62.300 0.262 0.000 1.074 109 V CB -0.174 31.756 31.823 0.179 0.000 0.958 109 V HN 1.216 nan 8.190 nan 0.000 0.481 110 A N 4.799 127.800 122.820 0.302 0.000 2.353 110 A HA 0.831 5.151 4.320 -0.001 0.000 0.299 110 A C 0.040 177.770 177.584 0.243 0.000 1.089 110 A CA -0.262 51.912 52.037 0.228 0.000 0.736 110 A CB 1.192 20.306 19.000 0.190 0.000 1.195 110 A HN 1.246 nan 8.150 nan 0.000 0.447 111 A N 4.268 127.186 122.820 0.164 0.000 2.407 111 A HA 0.706 5.026 4.320 -0.001 0.000 0.248 111 A C -2.117 175.465 177.584 -0.004 0.000 1.082 111 A CA -1.116 50.966 52.037 0.074 0.000 0.785 111 A CB -0.299 18.750 19.000 0.082 0.000 1.020 111 A HN 0.620 nan 8.150 nan 0.000 0.489 112 P HA 0.273 nan 4.420 nan 0.000 0.276 112 P C -0.553 176.721 177.300 -0.044 0.000 1.244 112 P CA -0.341 62.720 63.100 -0.065 0.000 0.801 112 P CB 0.970 32.489 31.700 -0.301 0.000 1.006 113 S N 0.098 115.818 115.700 0.033 0.000 2.499 113 S HA 0.370 4.840 4.470 -0.001 0.000 0.279 113 S C 0.084 174.661 174.600 -0.038 0.000 1.219 113 S CA -0.562 57.632 58.200 -0.011 0.000 1.062 113 S CB 0.555 63.835 63.200 0.132 0.000 0.978 113 S HN 0.191 nan 8.310 nan 0.000 0.489 114 V N 4.118 123.872 119.914 -0.266 0.000 2.547 114 V HA 0.650 4.769 4.120 -0.001 0.000 0.299 114 V C -0.824 174.953 176.094 -0.529 0.000 1.040 114 V CA -0.520 61.638 62.300 -0.236 0.000 0.913 114 V CB 0.962 32.657 31.823 -0.213 0.000 0.992 114 V HN 0.781 nan 8.190 nan 0.000 0.449 115 F N 3.303 123.181 119.950 -0.121 0.000 2.629 115 F HA 0.671 5.198 4.527 -0.001 0.000 0.316 115 F C -0.346 175.264 175.800 -0.318 0.000 1.081 115 F CA -0.784 57.073 58.000 -0.238 0.000 0.954 115 F CB 1.835 40.669 39.000 -0.278 0.000 1.337 115 F HN 0.192 nan 8.300 nan 0.000 0.474 116 I N 1.372 121.756 120.570 -0.309 0.000 2.828 116 I HA 0.537 4.707 4.170 -0.001 0.000 0.302 116 I C -1.711 173.995 176.117 -0.686 0.000 1.101 116 I CA -0.985 60.148 61.300 -0.279 0.000 1.031 116 I CB 2.309 40.299 38.000 -0.017 0.000 1.231 116 I HN 0.421 nan 8.210 nan 0.000 0.427 117 F N 5.447 125.411 119.950 0.024 0.000 2.561 117 F HA 0.520 5.046 4.527 -0.001 0.000 0.313 117 F C -2.347 173.299 175.800 -0.258 0.000 1.126 117 F CA -1.874 56.058 58.000 -0.114 0.000 0.918 117 F CB 1.772 40.746 39.000 -0.044 0.000 1.199 117 F HN 0.165 nan 8.300 nan 0.000 0.444 118 P HA 0.399 nan 4.420 nan 0.000 0.282 118 P C -2.706 174.519 177.300 -0.126 0.000 1.259 118 P CA -1.914 60.971 63.100 -0.359 0.000 0.826 118 P CB 0.277 31.652 31.700 -0.541 0.000 1.064 119 P HA 0.103 nan 4.420 nan 0.000 0.271 119 P C -0.020 177.225 177.300 -0.092 0.000 1.216 119 P CA -0.036 62.962 63.100 -0.170 0.000 0.771 119 P CB 0.130 31.621 31.700 -0.348 0.000 0.864 120 S N 1.258 116.912 115.700 -0.077 0.000 2.593 120 S HA 0.082 4.551 4.470 -0.001 0.000 0.269 120 S C 0.838 175.420 174.600 -0.029 0.000 1.334 120 S CA -0.364 57.810 58.200 -0.043 0.000 1.015 120 S CB 0.539 63.710 63.200 -0.048 0.000 0.912 120 S HN 0.350 nan 8.310 nan 0.000 0.541 121 D N 1.443 121.840 120.400 -0.005 0.000 2.149 121 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 121 D C 1.813 178.111 176.300 -0.003 0.000 0.990 121 D CA 1.635 55.641 54.000 0.009 0.000 0.839 121 D CB -0.292 40.519 40.800 0.018 0.000 0.948 121 D HN 0.801 nan 8.370 nan 0.000 0.460 122 E N 0.654 120.846 120.200 -0.014 0.000 2.049 122 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 122 E C 2.132 178.718 176.600 -0.024 0.000 1.007 122 E CA 1.000 57.389 56.400 -0.017 0.000 0.809 122 E CB -0.140 29.546 29.700 -0.023 0.000 0.749 122 E HN 0.296 nan 8.360 nan 0.000 0.450 123 Q N 0.693 120.470 119.800 -0.038 0.000 2.079 123 Q HA -0.175 4.164 4.340 -0.001 0.000 0.200 123 Q C 2.380 178.354 176.000 -0.045 0.000 0.974 123 Q CA 0.896 56.669 55.803 -0.049 0.000 0.840 123 Q CB -0.063 28.631 28.738 -0.073 0.000 0.898 123 Q HN 0.302 nan 8.270 nan 0.000 0.430 124 L N 1.062 122.260 121.223 -0.042 0.000 1.991 124 L HA -0.245 4.095 4.340 -0.001 0.000 0.221 124 L C 1.807 178.681 176.870 0.007 0.000 1.079 124 L CA 2.068 56.898 54.840 -0.016 0.000 0.778 124 L CB -0.525 41.549 42.059 0.025 0.000 0.893 124 L HN 0.256 nan 8.230 nan 0.000 0.437 125 K N -0.361 120.044 120.400 0.009 0.000 3.165 125 K HA 0.083 4.402 4.320 -0.001 0.000 0.270 125 K C 0.778 177.379 176.600 0.002 0.000 1.111 125 K CA 0.651 56.945 56.287 0.011 0.000 1.216 125 K CB 0.032 32.541 32.500 0.014 0.000 1.229 125 K HN 0.262 nan 8.250 nan 0.000 0.435 126 S N -1.789 113.908 115.700 -0.005 0.000 2.679 126 S HA 0.330 4.800 4.470 -0.001 0.000 0.258 126 S C 1.254 175.849 174.600 -0.008 0.000 1.068 126 S CA 0.088 58.283 58.200 -0.009 0.000 1.115 126 S CB 0.716 63.907 63.200 -0.016 0.000 1.078 126 S HN 0.576 nan 8.310 nan 0.000 0.603 127 G N 1.217 110.014 108.800 -0.005 0.000 2.428 127 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.199 127 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.199 127 G C 0.161 175.057 174.900 -0.007 0.000 1.005 127 G CA 0.118 45.218 45.100 -0.001 0.000 0.671 127 G HN 1.272 nan 8.290 nan 0.000 0.485 128 T N -1.272 113.267 114.554 -0.026 0.000 2.908 128 T HA 0.902 5.251 4.350 -0.001 0.000 0.290 128 T C -0.389 174.257 174.700 -0.090 0.000 1.034 128 T CA 0.207 62.279 62.100 -0.047 0.000 1.010 128 T CB 2.493 71.331 68.868 -0.050 0.000 1.068 128 T HN 1.791 nan 8.240 nan 0.000 0.481 129 A N 1.582 124.319 122.820 -0.139 0.000 2.398 129 A HA 0.804 5.124 4.320 -0.001 0.000 0.301 129 A C -0.245 177.177 177.584 -0.271 0.000 1.041 129 A CA -0.907 50.968 52.037 -0.271 0.000 0.711 129 A CB 1.374 20.078 19.000 -0.494 0.000 1.240 129 A HN 1.375 nan 8.150 nan 0.000 0.420 130 S N 0.812 116.355 115.700 -0.261 0.000 2.594 130 S HA 0.665 5.134 4.470 -0.001 0.000 0.296 130 S C -0.774 173.701 174.600 -0.208 0.000 1.124 130 S CA -0.710 57.358 58.200 -0.219 0.000 1.011 130 S CB 1.286 64.400 63.200 -0.143 0.000 1.016 130 S HN 1.795 nan 8.310 nan 0.000 0.485 131 V N 3.743 123.521 119.914 -0.226 0.000 2.435 131 V HA 0.751 4.871 4.120 -0.001 0.000 0.290 131 V C -0.873 175.257 176.094 0.060 0.000 1.030 131 V CA -0.440 61.804 62.300 -0.093 0.000 0.881 131 V CB 1.326 33.101 31.823 -0.080 0.000 0.983 131 V HN 0.878 nan 8.190 nan 0.000 0.445 132 V N 6.036 126.123 119.914 0.288 0.000 2.581 132 V HA 0.532 4.651 4.120 -0.001 0.000 0.303 132 V C -0.197 176.242 176.094 0.576 0.000 1.041 132 V CA -0.525 62.030 62.300 0.426 0.000 0.907 132 V CB 1.590 33.595 31.823 0.302 0.000 0.994 132 V HN 1.026 nan 8.190 nan 0.000 0.442 133 c N 6.293 125.199 118.600 0.510 0.000 2.397 133 c HA 0.740 5.309 4.570 -0.001 0.000 0.325 133 c C -0.586 173.637 174.090 0.222 0.000 1.201 133 c CA -0.596 55.893 56.329 0.266 0.000 1.377 133 c CB 0.419 42.903 42.510 -0.042 0.000 2.038 133 c HN 0.865 nan 8.230 nan 0.000 0.457 134 L N 6.235 127.602 121.223 0.240 0.000 2.322 134 L HA 0.823 5.163 4.340 -0.001 0.000 0.279 134 L C -1.214 175.766 176.870 0.183 0.000 1.036 134 L CA -0.037 54.953 54.840 0.250 0.000 0.807 134 L CB 1.310 43.574 42.059 0.341 0.000 1.226 134 L HN 0.582 nan 8.230 nan 0.000 0.433 135 L N 4.598 125.916 121.223 0.159 0.000 2.343 135 L HA 0.503 4.842 4.340 -0.001 0.000 0.278 135 L C -0.740 176.285 176.870 0.258 0.000 0.996 135 L CA -0.155 54.746 54.840 0.101 0.000 0.831 135 L CB 1.310 43.307 42.059 -0.103 0.000 1.232 135 L HN 0.714 nan 8.230 nan 0.000 0.413 136 N N 2.612 121.467 118.700 0.259 0.000 2.392 136 N HA 0.389 5.128 4.740 -0.001 0.000 0.283 136 N C -0.826 174.844 175.510 0.267 0.000 1.003 136 N CA -0.318 52.893 53.050 0.268 0.000 0.892 136 N CB 0.648 39.296 38.487 0.269 0.000 1.193 136 N HN 0.448 nan 8.380 nan 0.000 0.487 137 N N 1.677 120.513 118.700 0.227 0.000 2.573 137 N HA -0.207 4.533 4.740 -0.001 0.000 0.280 137 N C -1.687 173.956 175.510 0.222 0.000 1.187 137 N CA 1.258 54.398 53.050 0.151 0.000 0.717 137 N CB -1.323 37.226 38.487 0.103 0.000 0.899 137 N HN 0.529 nan 8.380 nan 0.000 0.546 138 F N -0.992 119.008 119.950 0.083 0.000 2.603 138 F HA 0.829 5.356 4.527 -0.001 0.000 0.317 138 F C -0.859 175.094 175.800 0.256 0.000 1.066 138 F CA -1.348 56.689 58.000 0.062 0.000 0.941 138 F CB 1.599 40.493 39.000 -0.177 0.000 1.291 138 F HN 0.072 nan 8.300 nan 0.000 0.472 139 Y N 2.945 123.413 120.300 0.280 0.000 2.482 139 Y HA 0.584 5.133 4.550 -0.001 0.000 0.334 139 Y C -2.913 173.248 175.900 0.434 0.000 1.091 139 Y CA -2.144 56.129 58.100 0.288 0.000 1.027 139 Y CB 2.655 41.210 38.460 0.158 0.000 1.306 139 Y HN 0.546 nan 8.280 nan 0.000 0.446 140 P HA 0.239 nan 4.420 nan 0.000 0.289 140 P C -0.059 177.167 177.300 -0.124 0.000 1.299 140 P CA -0.125 62.480 63.100 -0.825 0.000 0.766 140 P CB 1.214 32.508 31.700 -0.676 0.000 1.226 141 R N -0.506 119.788 120.500 -0.342 0.000 2.115 141 R HA -0.050 4.290 4.340 -0.001 0.000 0.226 141 R C 0.138 176.473 176.300 0.058 0.000 1.100 141 R CA 0.909 56.817 56.100 -0.319 0.000 0.980 141 R CB -0.277 29.588 30.300 -0.725 0.000 0.875 141 R HN 0.416 nan 8.270 nan 0.000 0.445 142 E N 0.564 120.767 120.200 0.005 0.000 2.351 142 E HA 0.258 4.608 4.350 -0.001 0.000 0.266 142 E C -1.070 175.583 176.600 0.087 0.000 1.031 142 E CA 0.341 56.752 56.400 0.017 0.000 0.911 142 E CB 1.528 31.198 29.700 -0.049 0.000 0.986 142 E HN 0.382 nan 8.360 nan 0.000 0.446 143 A N 3.571 126.427 122.820 0.060 0.000 2.539 143 A HA 0.647 4.967 4.320 -0.001 0.000 0.296 143 A C -0.984 176.581 177.584 -0.032 0.000 1.073 143 A CA -0.880 51.161 52.037 0.006 0.000 0.700 143 A CB 1.578 20.498 19.000 -0.133 0.000 1.296 143 A HN 0.280 nan 8.150 nan 0.000 0.405 144 K N 1.194 121.559 120.400 -0.057 0.000 2.323 144 K HA 0.630 4.949 4.320 -0.001 0.000 0.259 144 K C -1.615 174.928 176.600 -0.095 0.000 0.947 144 K CA -0.338 55.914 56.287 -0.059 0.000 0.819 144 K CB 1.747 34.217 32.500 -0.050 0.000 1.109 144 K HN 0.497 nan 8.250 nan 0.000 0.429 145 V N 4.314 124.173 119.914 -0.091 0.000 2.482 145 V HA 0.355 4.475 4.120 -0.001 0.000 0.295 145 V C -0.608 175.393 176.094 -0.155 0.000 1.026 145 V CA -0.845 61.357 62.300 -0.163 0.000 0.856 145 V CB 1.772 33.497 31.823 -0.164 0.000 1.001 145 V HN 0.639 nan 8.190 nan 0.000 0.424 146 Q N 3.135 122.811 119.800 -0.207 0.000 2.337 146 Q HA 0.446 4.786 4.340 -0.001 0.000 0.270 146 Q C -1.610 174.287 176.000 -0.173 0.000 1.043 146 Q CA -0.561 55.174 55.803 -0.113 0.000 0.794 146 Q CB 2.965 31.681 28.738 -0.037 0.000 1.281 146 Q HN 0.722 nan 8.270 nan 0.000 0.446 147 W N 3.343 124.662 121.300 0.032 0.000 2.376 147 W HA 0.346 5.006 4.660 -0.000 0.000 0.322 147 W C 0.177 176.709 176.519 0.022 0.000 1.160 147 W CA -0.354 57.020 57.345 0.048 0.000 1.218 147 W CB 0.951 30.457 29.460 0.076 0.000 1.205 147 W HN 0.276 nan 8.180 nan 0.000 0.559 148 K N 1.636 122.187 120.400 0.251 0.000 2.601 148 K HA 0.598 4.918 4.320 -0.001 0.000 0.249 148 K C -1.609 175.009 176.600 0.031 0.000 0.966 148 K CA -0.828 55.519 56.287 0.101 0.000 0.827 148 K CB 1.319 33.835 32.500 0.026 0.000 1.178 148 K HN 0.260 nan 8.250 nan 0.000 0.437 149 V N 2.905 122.776 119.914 -0.072 0.000 2.333 149 V HA 0.093 4.212 4.120 -0.001 0.000 0.274 149 V C -0.294 175.584 176.094 -0.361 0.000 1.028 149 V CA -0.386 61.732 62.300 -0.303 0.000 0.851 149 V CB 0.579 32.200 31.823 -0.338 0.000 1.000 149 V HN 0.913 nan 8.190 nan 0.000 0.456 150 D N 4.370 124.562 120.400 -0.346 0.000 2.686 150 D HA -0.215 4.425 4.640 -0.001 0.000 0.235 150 D C 0.739 176.940 176.300 -0.165 0.000 1.160 150 D CA 0.966 54.823 54.000 -0.239 0.000 0.645 150 D CB -1.006 39.654 40.800 -0.232 0.000 1.039 150 D HN 0.836 nan 8.370 nan 0.000 0.423 151 N N -2.075 116.549 118.700 -0.126 0.000 2.758 151 N HA -0.219 4.521 4.740 -0.001 0.000 0.248 151 N C -0.530 174.933 175.510 -0.079 0.000 1.076 151 N CA 1.295 54.295 53.050 -0.083 0.000 0.696 151 N CB -0.999 37.450 38.487 -0.064 0.000 0.979 151 N HN 0.564 nan 8.380 nan 0.000 0.550 152 A N 0.716 123.479 122.820 -0.095 0.000 2.363 152 A HA 0.447 4.766 4.320 -0.001 0.000 0.296 152 A C 0.218 177.784 177.584 -0.029 0.000 1.237 152 A CA -0.589 51.403 52.037 -0.074 0.000 0.773 152 A CB 1.058 19.984 19.000 -0.123 0.000 1.153 152 A HN 0.275 nan 8.150 nan 0.000 0.473 153 L N 2.944 124.166 121.223 -0.001 0.000 2.534 153 L HA 0.147 4.486 4.340 -0.001 0.000 0.271 153 L C -0.495 176.405 176.870 0.050 0.000 1.178 153 L CA 0.584 55.446 54.840 0.036 0.000 0.907 153 L CB 0.534 42.609 42.059 0.027 0.000 1.164 153 L HN 0.670 nan 8.230 nan 0.000 0.482 154 Q N 3.847 123.705 119.800 0.097 0.000 2.259 154 Q HA 0.380 4.719 4.340 -0.001 0.000 0.249 154 Q C -0.731 175.326 176.000 0.095 0.000 0.914 154 Q CA -0.224 55.634 55.803 0.092 0.000 0.904 154 Q CB 1.676 30.482 28.738 0.114 0.000 1.213 154 Q HN 0.622 nan 8.270 nan 0.000 0.428 155 S N -0.130 115.609 115.700 0.064 0.000 2.614 155 S HA 0.593 5.062 4.470 -0.001 0.000 0.288 155 S C 0.063 174.690 174.600 0.046 0.000 1.137 155 S CA -0.094 58.142 58.200 0.060 0.000 0.992 155 S CB 1.603 64.830 63.200 0.046 0.000 1.026 155 S HN 0.848 nan 8.310 nan 0.000 0.486 156 G N 2.988 111.817 108.800 0.049 0.000 2.204 156 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.244 156 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.244 156 G C -0.128 174.785 174.900 0.023 0.000 1.062 156 G CA 0.101 45.222 45.100 0.035 0.000 0.798 156 G HN 0.797 nan 8.290 nan 0.000 0.496 157 N N -1.137 117.574 118.700 0.018 0.000 2.361 157 N HA 0.270 5.010 4.740 -0.001 0.000 0.253 157 N C -0.160 175.319 175.510 -0.051 0.000 1.413 157 N CA 0.459 53.499 53.050 -0.016 0.000 0.821 157 N CB 0.177 38.649 38.487 -0.025 0.000 1.380 157 N HN 1.107 nan 8.380 nan 0.000 0.493 158 S N -0.470 115.229 115.700 -0.001 0.000 2.543 158 S HA 0.540 5.010 4.470 -0.001 0.000 0.271 158 S C -1.053 173.595 174.600 0.081 0.000 1.148 158 S CA -0.758 57.453 58.200 0.018 0.000 0.914 158 S CB 2.727 65.964 63.200 0.061 0.000 1.096 158 S HN 0.006 nan 8.310 nan 0.000 0.471 159 Q N 1.483 121.332 119.800 0.082 0.000 2.286 159 Q HA 0.701 5.041 4.340 -0.001 0.000 0.250 159 Q C -0.444 175.631 176.000 0.124 0.000 1.021 159 Q CA -0.738 55.117 55.803 0.087 0.000 0.930 159 Q CB 1.559 30.331 28.738 0.056 0.000 1.266 159 Q HN 0.976 nan 8.270 nan 0.000 0.491 160 E N -1.153 119.110 120.200 0.104 0.000 2.412 160 E HA 0.727 5.076 4.350 -0.001 0.000 0.279 160 E C -1.318 175.338 176.600 0.093 0.000 0.984 160 E CA -0.776 55.692 56.400 0.114 0.000 0.788 160 E CB 1.721 31.493 29.700 0.119 0.000 1.277 160 E HN 0.275 nan 8.360 nan 0.000 0.455 161 S N 0.405 116.166 115.700 0.101 0.000 2.549 161 S HA 0.585 5.054 4.470 -0.001 0.000 0.280 161 S C -1.240 173.427 174.600 0.111 0.000 1.109 161 S CA -0.707 57.548 58.200 0.092 0.000 0.905 161 S CB 1.892 65.138 63.200 0.078 0.000 1.081 161 S HN 0.421 nan 8.310 nan 0.000 0.477 162 V N 2.493 122.469 119.914 0.105 0.000 2.588 162 V HA 0.548 4.668 4.120 -0.001 0.000 0.304 162 V C 0.577 176.743 176.094 0.121 0.000 1.042 162 V CA -0.982 61.395 62.300 0.128 0.000 0.877 162 V CB 1.670 33.561 31.823 0.115 0.000 0.996 162 V HN 1.023 nan 8.190 nan 0.000 0.425 163 T N 1.133 115.761 114.554 0.125 0.000 2.766 163 T HA 0.351 4.700 4.350 -0.001 0.000 0.295 163 T C 0.046 174.816 174.700 0.117 0.000 1.024 163 T CA -0.580 61.574 62.100 0.089 0.000 1.018 163 T CB 0.854 69.752 68.868 0.049 0.000 1.002 163 T HN 0.608 nan 8.240 nan 0.000 0.532 164 E N 0.611 120.842 120.200 0.051 0.000 2.374 164 E HA 0.094 4.444 4.350 -0.001 0.000 0.260 164 E C 0.164 176.677 176.600 -0.144 0.000 1.101 164 E CA -0.386 56.030 56.400 0.028 0.000 0.907 164 E CB 0.571 30.279 29.700 0.014 0.000 1.014 164 E HN 0.762 nan 8.360 nan 0.000 0.427 165 Q N 1.667 121.300 119.800 -0.278 0.000 2.247 165 Q HA -0.088 4.251 4.340 -0.001 0.000 0.288 165 Q C -0.569 175.228 176.000 -0.337 0.000 1.079 165 Q CA 0.145 55.592 55.803 -0.595 0.000 0.932 165 Q CB 0.302 28.737 28.738 -0.504 0.000 1.133 165 Q HN 0.298 nan 8.270 nan 0.000 0.377 166 D N 1.593 121.792 120.400 -0.334 0.000 2.506 166 D HA -0.088 4.552 4.640 -0.001 0.000 0.234 166 D C 0.847 177.042 176.300 -0.175 0.000 1.143 166 D CA 0.851 54.730 54.000 -0.202 0.000 0.871 166 D CB 0.874 41.569 40.800 -0.175 0.000 1.190 166 D HN 0.616 nan 8.370 nan 0.000 0.459 167 S N 2.392 118.022 115.700 -0.117 0.000 2.461 167 S HA -0.084 4.386 4.470 -0.001 0.000 0.228 167 S C 1.398 175.947 174.600 -0.086 0.000 1.005 167 S CA 0.590 58.734 58.200 -0.093 0.000 0.942 167 S CB 0.079 63.247 63.200 -0.054 0.000 0.776 167 S HN 0.388 nan 8.310 nan 0.000 0.514 168 K N 1.771 122.121 120.400 -0.083 0.000 2.108 168 K HA 0.122 4.442 4.320 -0.001 0.000 0.204 168 K C 1.560 178.111 176.600 -0.083 0.000 1.036 168 K CA 1.302 57.548 56.287 -0.068 0.000 0.965 168 K CB -0.137 32.333 32.500 -0.050 0.000 0.804 168 K HN 0.570 nan 8.250 nan 0.000 0.454 169 D N -1.556 118.785 120.400 -0.098 0.000 2.407 169 D HA 0.126 4.766 4.640 -0.001 0.000 0.208 169 D C -0.328 175.881 176.300 -0.151 0.000 1.083 169 D CA -0.036 53.903 54.000 -0.102 0.000 0.844 169 D CB 0.560 41.319 40.800 -0.069 0.000 0.967 169 D HN -0.075 nan 8.370 nan 0.000 0.506 170 S N -0.859 114.721 115.700 -0.199 0.000 3.593 170 S HA -0.150 4.320 4.470 -0.001 0.000 0.301 170 S C 0.413 174.832 174.600 -0.301 0.000 1.209 170 S CA 0.886 58.915 58.200 -0.284 0.000 0.878 170 S CB -2.412 60.597 63.200 -0.318 0.000 1.000 170 S HN 0.829 nan 8.310 nan 0.000 0.578 171 T N -1.358 113.041 114.554 -0.259 0.000 2.910 171 T HA 0.805 5.155 4.350 -0.001 0.000 0.279 171 T C -0.338 174.108 174.700 -0.424 0.000 0.989 171 T CA -0.630 61.350 62.100 -0.200 0.000 0.968 171 T CB 1.119 69.938 68.868 -0.083 0.000 1.135 171 T HN 0.178 nan 8.240 nan 0.000 0.562 172 Y N -1.028 119.062 120.300 -0.349 0.000 2.602 172 Y HA 0.666 5.215 4.550 -0.001 0.000 0.342 172 Y C 0.297 175.917 175.900 -0.466 0.000 1.029 172 Y CA -0.909 56.912 58.100 -0.465 0.000 1.080 172 Y CB 2.712 40.758 38.460 -0.691 0.000 1.284 172 Y HN 0.725 nan 8.280 nan 0.000 0.485 173 S N 2.312 118.017 115.700 0.009 0.000 2.548 173 S HA 0.632 5.102 4.470 -0.001 0.000 0.286 173 S C -2.015 172.766 174.600 0.302 0.000 1.098 173 S CA -0.658 57.667 58.200 0.209 0.000 0.930 173 S CB 1.746 65.031 63.200 0.142 0.000 1.070 173 S HN 0.476 nan 8.310 nan 0.000 0.480 174 L N 2.527 123.988 121.223 0.396 0.000 2.401 174 L HA 0.824 5.163 4.340 -0.001 0.000 0.266 174 L C -0.773 176.217 176.870 0.200 0.000 0.991 174 L CA -0.234 54.782 54.840 0.293 0.000 0.818 174 L CB 1.937 44.187 42.059 0.319 0.000 1.321 174 L HN 0.766 nan 8.230 nan 0.000 0.413 175 S N 2.792 118.591 115.700 0.166 0.000 2.526 175 S HA 0.740 5.210 4.470 -0.001 0.000 0.293 175 S C -1.190 173.513 174.600 0.173 0.000 1.092 175 S CA -0.318 57.979 58.200 0.163 0.000 0.980 175 S CB 1.635 64.915 63.200 0.134 0.000 1.048 175 S HN 0.761 nan 8.310 nan 0.000 0.483 176 S N 2.454 118.292 115.700 0.230 0.000 2.614 176 S HA 0.683 5.152 4.470 -0.001 0.000 0.288 176 S C -1.354 173.505 174.600 0.432 0.000 1.137 176 S CA -0.409 57.982 58.200 0.318 0.000 0.992 176 S CB 1.328 64.726 63.200 0.329 0.000 1.026 176 S HN 0.783 nan 8.310 nan 0.000 0.486 177 T N 4.986 119.705 114.554 0.276 0.000 2.815 177 T HA 0.444 4.794 4.350 -0.001 0.000 0.289 177 T C -0.899 173.746 174.700 -0.092 0.000 1.000 177 T CA -0.409 61.755 62.100 0.106 0.000 0.958 177 T CB 1.061 69.958 68.868 0.048 0.000 0.944 177 T HN 0.522 nan 8.240 nan 0.000 0.442 178 L N 3.912 124.884 121.223 -0.418 0.000 2.275 178 L HA 0.573 4.912 4.340 -0.001 0.000 0.288 178 L C -0.126 176.536 176.870 -0.347 0.000 1.046 178 L CA 0.239 54.717 54.840 -0.603 0.000 0.805 178 L CB 1.032 42.307 42.059 -1.307 0.000 1.193 178 L HN 0.588 nan 8.230 nan 0.000 0.426 179 T N 6.402 120.824 114.554 -0.219 0.000 2.794 179 T HA 0.704 5.053 4.350 -0.001 0.000 0.280 179 T C -0.343 174.294 174.700 -0.104 0.000 0.987 179 T CA -0.330 61.684 62.100 -0.143 0.000 0.993 179 T CB 0.865 69.679 68.868 -0.091 0.000 0.939 179 T HN 0.449 nan 8.240 nan 0.000 0.449 180 L N 1.509 122.678 121.223 -0.090 0.000 2.403 180 L HA 0.655 4.994 4.340 -0.001 0.000 0.253 180 L C 0.215 177.076 176.870 -0.014 0.000 1.045 180 L CA -1.262 53.563 54.840 -0.026 0.000 0.845 180 L CB 2.229 44.303 42.059 0.025 0.000 1.447 180 L HN 0.678 nan 8.230 nan 0.000 0.411 181 S N -1.117 114.601 115.700 0.030 0.000 2.646 181 S HA 0.262 4.731 4.470 -0.001 0.000 0.276 181 S C 0.635 175.280 174.600 0.074 0.000 1.222 181 S CA -0.655 57.565 58.200 0.034 0.000 1.014 181 S CB 1.743 64.965 63.200 0.036 0.000 0.991 181 S HN 0.719 nan 8.310 nan 0.000 0.533 182 K N 0.882 121.318 120.400 0.061 0.000 2.160 182 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 182 K C 2.035 178.708 176.600 0.122 0.000 1.047 182 K CA 1.431 57.778 56.287 0.101 0.000 0.930 182 K CB -0.746 31.791 32.500 0.062 0.000 0.720 182 K HN 0.779 nan 8.250 nan 0.000 0.450 183 A N 1.564 124.433 122.820 0.081 0.000 1.841 183 A HA -0.166 4.153 4.320 -0.001 0.000 0.214 183 A C 1.742 179.368 177.584 0.070 0.000 1.195 183 A CA 1.809 53.882 52.037 0.059 0.000 0.611 183 A CB -0.537 18.485 19.000 0.037 0.000 0.835 183 A HN 0.352 nan 8.150 nan 0.000 0.443 184 D N -1.635 118.823 120.400 0.097 0.000 2.144 184 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 184 D C 1.678 178.101 176.300 0.205 0.000 0.984 184 D CA 1.575 55.650 54.000 0.124 0.000 0.834 184 D CB -0.332 40.550 40.800 0.135 0.000 0.955 184 D HN 0.605 nan 8.370 nan 0.000 0.465 185 Y N 1.903 122.268 120.300 0.109 0.000 2.242 185 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 185 Y C 1.587 177.591 175.900 0.173 0.000 1.137 185 Y CA 1.295 59.490 58.100 0.158 0.000 1.181 185 Y CB -0.004 38.476 38.460 0.033 0.000 0.989 185 Y HN -0.103 nan 8.280 nan 0.000 0.527 186 E N -0.224 119.954 120.200 -0.035 0.000 2.445 186 E HA -0.053 4.296 4.350 -0.001 0.000 0.189 186 E C 1.465 177.992 176.600 -0.122 0.000 1.069 186 E CA -0.001 56.319 56.400 -0.132 0.000 0.871 186 E CB 0.209 29.898 29.700 -0.019 0.000 0.991 186 E HN 0.264 nan 8.360 nan 0.000 0.481 187 K N -0.074 120.245 120.400 -0.135 0.000 2.128 187 K HA 0.025 4.344 4.320 -0.001 0.000 0.202 187 K C 0.748 177.098 176.600 -0.417 0.000 1.050 187 K CA 0.874 56.987 56.287 -0.289 0.000 0.966 187 K CB 0.374 32.647 32.500 -0.379 0.000 0.759 187 K HN 0.050 nan 8.250 nan 0.000 0.454 188 H N -1.071 117.948 119.070 -0.086 0.000 2.649 188 H HA 0.245 4.801 4.556 0.000 0.000 0.337 188 H C 0.283 175.490 175.328 -0.200 0.000 1.282 188 H CA -0.371 55.578 56.048 -0.164 0.000 1.333 188 H CB 1.786 31.399 29.762 -0.249 0.000 1.787 188 H HN -0.084 nan 8.280 nan 0.000 0.632 189 K N 0.141 120.470 120.400 -0.118 0.000 2.354 189 K HA 0.184 4.504 4.320 -0.001 0.000 0.210 189 K C -0.295 176.174 176.600 -0.219 0.000 1.184 189 K CA 0.320 56.529 56.287 -0.130 0.000 0.880 189 K CB 0.758 33.206 32.500 -0.086 0.000 1.328 189 K HN 0.201 nan 8.250 nan 0.000 0.466 190 V N 2.686 122.402 119.914 -0.329 0.000 2.370 190 V HA 0.306 4.426 4.120 -0.001 0.000 0.279 190 V C -1.137 174.657 176.094 -0.500 0.000 1.029 190 V CA -0.688 61.421 62.300 -0.319 0.000 0.870 190 V CB 0.696 32.406 31.823 -0.188 0.000 0.984 190 V HN 0.128 nan 8.190 nan 0.000 0.451 191 Y N 2.745 122.854 120.300 -0.318 0.000 2.364 191 Y HA 0.777 5.327 4.550 -0.001 0.000 0.340 191 Y C 0.359 176.261 175.900 0.003 0.000 0.975 191 Y CA -0.421 57.593 58.100 -0.142 0.000 1.089 191 Y CB 2.092 40.451 38.460 -0.169 0.000 1.192 191 Y HN 0.778 nan 8.280 nan 0.000 0.454 192 A N 1.626 124.595 122.820 0.248 0.000 2.469 192 A HA 0.758 5.077 4.320 -0.001 0.000 0.299 192 A C -1.621 176.022 177.584 0.098 0.000 1.098 192 A CA -0.717 51.412 52.037 0.153 0.000 0.737 192 A CB 1.417 20.441 19.000 0.040 0.000 1.312 192 A HN 0.817 nan 8.150 nan 0.000 0.414 193 c N 1.112 119.662 118.600 -0.083 0.000 2.381 193 c HA 0.644 5.213 4.570 -0.001 0.000 0.328 193 c C -0.595 173.341 174.090 -0.258 0.000 1.190 193 c CA -0.312 55.798 56.329 -0.365 0.000 1.369 193 c CB -0.101 42.122 42.510 -0.479 0.000 2.029 193 c HN 0.850 nan 8.230 nan 0.000 0.448 194 E N 3.928 123.973 120.200 -0.259 0.000 2.113 194 E HA 0.491 4.841 4.350 -0.001 0.000 0.273 194 E C -0.969 175.519 176.600 -0.186 0.000 0.924 194 E CA -0.283 56.012 56.400 -0.175 0.000 0.764 194 E CB 1.790 31.419 29.700 -0.119 0.000 1.104 194 E HN 0.576 nan 8.360 nan 0.000 0.406 195 V N 3.218 123.034 119.914 -0.163 0.000 2.435 195 V HA 0.367 4.486 4.120 -0.001 0.000 0.290 195 V C -0.058 175.970 176.094 -0.110 0.000 1.030 195 V CA -0.586 61.619 62.300 -0.158 0.000 0.881 195 V CB 1.793 33.506 31.823 -0.184 0.000 0.983 195 V HN 0.646 nan 8.190 nan 0.000 0.445 196 T N 4.044 118.544 114.554 -0.091 0.000 2.812 196 T HA 0.685 5.035 4.350 -0.001 0.000 0.282 196 T C -0.906 173.789 174.700 -0.008 0.000 0.990 196 T CA -0.495 61.574 62.100 -0.051 0.000 0.960 196 T CB 1.218 70.054 68.868 -0.054 0.000 0.948 196 T HN 0.925 nan 8.240 nan 0.000 0.438 197 H N 0.505 119.508 119.070 -0.111 0.000 3.014 197 H HA 0.330 4.885 4.556 -0.001 0.000 0.337 197 H C 0.731 176.024 175.328 -0.059 0.000 1.320 197 H CA -0.602 55.382 56.048 -0.106 0.000 1.128 197 H CB 1.778 31.442 29.762 -0.163 0.000 1.862 197 H HN 0.505 nan 8.280 nan 0.000 0.536 198 Q N 1.686 121.056 119.800 -0.717 0.000 2.170 198 Q HA -0.039 4.301 4.340 -0.001 0.000 0.203 198 Q C 1.335 177.265 176.000 -0.116 0.000 0.976 198 Q CA 1.725 57.307 55.803 -0.369 0.000 0.858 198 Q CB -0.240 28.257 28.738 -0.400 0.000 0.907 198 Q HN 0.859 nan 8.270 nan 0.000 0.433 199 G N 0.039 108.891 108.800 0.086 0.000 2.813 199 G HA2 0.107 4.067 3.960 -0.001 0.000 0.209 199 G HA3 0.107 4.067 3.960 -0.001 0.000 0.209 199 G C 0.242 175.211 174.900 0.116 0.000 1.150 199 G CA -0.161 45.047 45.100 0.180 0.000 0.785 199 G HN 0.149 nan 8.290 nan 0.000 0.535 200 L N 0.737 122.015 121.223 0.091 0.000 2.295 200 L HA 0.293 4.633 4.340 -0.001 0.000 0.285 200 L C 1.300 178.175 176.870 0.007 0.000 1.035 200 L CA -0.658 54.203 54.840 0.036 0.000 0.806 200 L CB 2.007 44.078 42.059 0.021 0.000 1.214 200 L HN -0.041 nan 8.230 nan 0.000 0.426 201 S N 0.509 116.209 115.700 0.000 0.000 2.383 201 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 201 S C 0.740 175.331 174.600 -0.016 0.000 1.026 201 S CA 0.902 59.097 58.200 -0.008 0.000 0.981 201 S CB 0.041 63.237 63.200 -0.007 0.000 0.818 201 S HN 0.700 nan 8.310 nan 0.000 0.472 202 S N 0.691 116.379 115.700 -0.019 0.000 2.549 202 S HA 0.535 5.005 4.470 -0.001 0.000 0.280 202 S C -3.223 171.357 174.600 -0.034 0.000 1.109 202 S CA -1.810 56.374 58.200 -0.026 0.000 0.905 202 S CB 1.081 64.265 63.200 -0.026 0.000 1.081 202 S HN -0.157 nan 8.310 nan 0.000 0.477 203 P HA 0.110 nan 4.420 nan 0.000 0.258 203 P C -0.766 176.497 177.300 -0.061 0.000 1.187 203 P CA -0.123 62.945 63.100 -0.053 0.000 0.767 203 P CB 0.242 31.909 31.700 -0.055 0.000 0.770 204 V N 4.701 124.570 119.914 -0.075 0.000 2.775 204 V HA 0.202 4.322 4.120 -0.001 0.000 0.299 204 V C 0.593 176.627 176.094 -0.099 0.000 1.062 204 V CA 0.654 62.901 62.300 -0.088 0.000 1.063 204 V CB 1.016 32.776 31.823 -0.105 0.000 0.994 204 V HN 0.562 nan 8.190 nan 0.000 0.483 205 T N 5.344 119.844 114.554 -0.091 0.000 2.937 205 T HA 0.439 4.788 4.350 -0.001 0.000 0.297 205 T C -0.682 173.972 174.700 -0.076 0.000 0.991 205 T CA -0.923 61.125 62.100 -0.087 0.000 0.990 205 T CB 1.286 70.115 68.868 -0.065 0.000 0.991 205 T HN 0.449 nan 8.240 nan 0.000 0.440 206 K N 2.097 122.449 120.400 -0.080 0.000 2.156 206 K HA 0.904 5.224 4.320 -0.001 0.000 0.250 206 K C -0.049 176.573 176.600 0.037 0.000 0.955 206 K CA -0.770 55.491 56.287 -0.043 0.000 0.855 206 K CB 1.977 34.425 32.500 -0.086 0.000 1.101 206 K HN 0.846 nan 8.250 nan 0.000 0.434 207 S N -0.061 115.705 115.700 0.110 0.000 2.661 207 S HA 0.806 5.275 4.470 -0.001 0.000 0.268 207 S C -1.167 173.638 174.600 0.342 0.000 1.162 207 S CA -1.085 57.243 58.200 0.213 0.000 0.817 207 S CB 1.084 64.337 63.200 0.089 0.000 1.141 207 S HN 0.612 nan 8.310 nan 0.000 0.477 208 F N -1.146 118.877 119.950 0.121 0.000 2.719 208 F HA 0.747 5.274 4.527 -0.001 0.000 0.309 208 F C -1.949 173.943 175.800 0.154 0.000 1.138 208 F CA -1.015 57.056 58.000 0.119 0.000 0.943 208 F CB 0.808 39.881 39.000 0.122 0.000 1.304 208 F HN 0.503 nan 8.300 nan 0.000 0.445 209 N N 1.719 120.487 118.700 0.113 0.000 2.421 209 N HA 0.309 5.049 4.740 -0.001 0.000 0.285 209 N C -1.057 174.539 175.510 0.142 0.000 1.027 209 N CA -0.720 52.339 53.050 0.015 0.000 0.918 209 N CB 2.004 40.516 38.487 0.041 0.000 1.152 209 N HN 0.738 nan 8.380 nan 0.000 0.485 210 R N 1.013 121.554 120.500 0.068 0.000 2.404 210 R HA 0.237 4.577 4.340 -0.001 0.000 0.315 210 R C 0.651 177.032 176.300 0.136 0.000 1.032 210 R CA 0.814 57.013 56.100 0.164 0.000 0.992 210 R CB -0.459 29.859 30.300 0.031 0.000 0.959 210 R HN 0.844 nan 8.270 nan 0.000 0.428 211 G N 3.081 111.994 108.800 0.188 0.000 2.132 211 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.228 211 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.228 211 G C -0.197 174.775 174.900 0.120 0.000 1.000 211 G CA 0.068 45.245 45.100 0.128 0.000 0.693 211 G HN 0.847 nan 8.290 nan 0.000 0.515 212 E N 0.000 120.298 120.200 0.164 0.000 2.725 212 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 212 E CA 0.000 56.484 56.400 0.140 0.000 0.976 212 E CB 0.000 29.765 29.700 0.109 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440